REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j7u_1_A DATA FIRST_RESID 273 DATA SEQUENCE MDVIGERIKR IKEEHNSTWH YDDENPYKTW AYHGSYEVXX XXXXSSMING DATA SEQUENCE VVKLLTKPWD VVPMVTQMAM TDTTPFGQQR VFKEKVDTRT PRPLPGTRKV DATA SEQUENCE MEITAEWLWR TLGRNKRPRL CTREEFTKKV RTNXXXXXXX XXXXXXDSAK DATA SEQUENCE AAVEDEEFWK LVDRERELHK LGKCGSCVXX XXXXXXXXXX XXXXXXXSRA DATA SEQUENCE IWYMWLGARY LEFEALGFLN EDHWFSRENS YSGVEGEGLH KLGYILRDIS DATA SEQUENCE KIPGGAMYAD DTAGWDTRIT EDDLHNEEKI IQQMDPEHRQ LANAIFKLTY DATA SEQUENCE QNKVVKVQRP TPTGTVMDII SRKDQRGSGQ VGTYGLNTFT NMEAQLVRQM DATA SEQUENCE EGEGVLTKAD LENPHLLEKK ITQWLETKGV ERLKRMAISG DDCVVKPIDD DATA SEQUENCE RFANALLALN DMGKVRKDIP QWQPSKGWHD WQQVPFCSHH FHELIMKDGR DATA SEQUENCE KLVVPCRPQD ELIGRARISQ GAGWSLRETA CLGKAYAQMW SLMYFHRRDL DATA SEQUENCE RLASNAICSA VPVHWVPTSR TTWSIHAHHQ WMTTEDMLTV WNRVWIEENP DATA SEQUENCE WMEDKTPVTT WENVPYLGKR EDQWCGSLIG LTSRATWAQN IPTAIQQVRS DATA SEQUENCE LIGNEEFLDY M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 273 M HA 0.000 nan 4.480 nan 0.000 0.227 273 M C 0.000 176.313 176.300 0.022 0.000 1.140 273 M CA 0.000 55.326 55.300 0.044 0.000 0.988 273 M CB 0.000 32.640 32.600 0.066 0.000 1.302 274 D N 2.420 122.829 120.400 0.014 0.000 2.144 274 D HA -0.011 4.630 4.640 0.002 0.000 0.200 274 D C 1.232 177.530 176.300 -0.002 0.000 0.978 274 D CA 1.885 55.888 54.000 0.004 0.000 0.833 274 D CB -0.029 40.773 40.800 0.003 0.000 0.961 274 D HN 0.444 nan 8.370 nan 0.000 0.470 275 V N -0.177 119.738 119.914 0.002 0.000 2.427 275 V HA -0.061 4.060 4.120 0.002 0.000 0.248 275 V C 2.423 178.513 176.094 -0.008 0.000 1.051 275 V CA 1.274 63.571 62.300 -0.004 0.000 1.048 275 V CB -0.087 31.737 31.823 0.002 0.000 0.666 275 V HN 0.501 nan 8.190 nan 0.000 0.456 276 I N 0.322 120.888 120.570 -0.006 0.000 3.645 276 I HA 0.185 4.356 4.170 0.002 0.000 0.300 276 I C 2.212 178.296 176.117 -0.055 0.000 1.260 276 I CA 0.919 62.203 61.300 -0.026 0.000 1.365 276 I CB -0.172 37.815 38.000 -0.022 0.000 1.077 276 I HN 0.194 nan 8.210 nan 0.000 0.439 277 G N 0.131 108.908 108.800 -0.038 0.000 2.514 277 G HA2 -0.364 3.597 3.960 0.002 0.000 0.217 277 G HA3 -0.364 3.597 3.960 0.002 0.000 0.217 277 G C 1.525 176.395 174.900 -0.051 0.000 1.198 277 G CA 1.179 46.253 45.100 -0.044 0.000 0.780 277 G HN 0.385 nan 8.290 nan 0.000 0.565 278 E N 0.401 120.579 120.200 -0.036 0.000 2.085 278 E HA -0.114 4.238 4.350 0.002 0.000 0.194 278 E C 2.608 179.187 176.600 -0.035 0.000 0.994 278 E CA 1.183 57.563 56.400 -0.034 0.000 0.801 278 E CB -0.208 29.480 29.700 -0.020 0.000 0.743 278 E HN 0.453 nan 8.360 nan 0.000 0.453 279 R N -0.256 120.228 120.500 -0.027 0.000 2.096 279 R HA -0.086 4.255 4.340 0.002 0.000 0.235 279 R C 2.222 178.508 176.300 -0.023 0.000 1.127 279 R CA 1.370 57.462 56.100 -0.012 0.000 0.968 279 R CB -0.271 30.032 30.300 0.005 0.000 0.861 279 R HN 0.279 nan 8.270 nan 0.000 0.440 280 I N 1.232 121.767 120.570 -0.057 0.000 2.179 280 I HA -0.248 3.923 4.170 0.002 0.000 0.242 280 I C 1.944 178.002 176.117 -0.099 0.000 1.088 280 I CA 1.538 62.803 61.300 -0.059 0.000 1.357 280 I CB -0.911 37.021 38.000 -0.114 0.000 1.051 280 I HN 0.148 nan 8.210 nan 0.000 0.409 281 K N 0.461 120.791 120.400 -0.117 0.000 2.147 281 K HA -0.121 4.201 4.320 0.002 0.000 0.205 281 K C 2.258 178.766 176.600 -0.155 0.000 1.049 281 K CA 1.003 57.192 56.287 -0.163 0.000 0.936 281 K CB -0.060 32.369 32.500 -0.118 0.000 0.722 281 K HN 0.325 nan 8.250 nan 0.000 0.446 282 R N 0.331 120.774 120.500 -0.095 0.000 2.090 282 R HA 0.009 4.351 4.340 0.002 0.000 0.228 282 R C 2.185 178.445 176.300 -0.067 0.000 1.110 282 R CA 0.794 56.850 56.100 -0.073 0.000 0.973 282 R CB -0.082 30.197 30.300 -0.036 0.000 0.869 282 R HN 0.132 nan 8.270 nan 0.000 0.440 283 I N 1.074 121.624 120.570 -0.034 0.000 2.353 283 I HA -0.192 3.979 4.170 0.002 0.000 0.248 283 I C 2.296 178.401 176.117 -0.020 0.000 1.119 283 I CA 1.218 62.535 61.300 0.028 0.000 1.417 283 I CB -0.897 37.167 38.000 0.107 0.000 1.078 283 I HN 0.132 nan 8.210 nan 0.000 0.421 284 K N 1.131 121.398 120.400 -0.222 0.000 2.097 284 K HA -0.237 4.084 4.320 0.002 0.000 0.206 284 K C 2.046 178.434 176.600 -0.354 0.000 1.049 284 K CA 1.495 57.428 56.287 -0.591 0.000 0.933 284 K CB 0.134 31.944 32.500 -1.149 0.000 0.717 284 K HN 0.091 nan 8.250 nan 0.000 0.442 285 E N 0.812 120.865 120.200 -0.246 0.000 2.072 285 E HA -0.186 4.165 4.350 0.002 0.000 0.191 285 E C 1.736 178.243 176.600 -0.155 0.000 0.985 285 E CA 1.465 57.757 56.400 -0.180 0.000 0.801 285 E CB 0.118 29.733 29.700 -0.142 0.000 0.750 285 E HN 0.363 nan 8.360 nan 0.000 0.452 286 E N -0.963 119.130 120.200 -0.178 0.000 2.076 286 E HA -0.095 4.256 4.350 0.002 0.000 0.190 286 E C 0.260 176.632 176.600 -0.379 0.000 0.979 286 E CA 0.491 56.721 56.400 -0.284 0.000 0.807 286 E CB 0.109 29.595 29.700 -0.357 0.000 0.761 286 E HN 0.349 nan 8.360 nan 0.000 0.454 287 H N 0.528 119.528 119.070 -0.116 0.000 2.483 287 H HA 0.112 4.669 4.556 0.002 0.000 0.224 287 H C 0.081 175.465 175.328 0.093 0.000 1.690 287 H CA -0.112 55.904 56.048 -0.053 0.000 1.217 287 H CB 0.288 29.883 29.762 -0.279 0.000 1.619 287 H HN 0.141 nan 8.280 nan 0.000 0.528 288 N N 0.104 118.865 118.700 0.103 0.000 2.405 288 N HA -0.074 4.667 4.740 0.002 0.000 0.175 288 N C 1.479 177.097 175.510 0.181 0.000 1.051 288 N CA 0.374 53.489 53.050 0.109 0.000 0.899 288 N CB 0.549 39.030 38.487 -0.011 0.000 1.000 288 N HN 0.084 nan 8.380 nan 0.000 0.451 289 S N -1.294 114.503 115.700 0.162 0.000 2.423 289 S HA -0.070 4.401 4.470 0.002 0.000 0.231 289 S C 1.060 175.788 174.600 0.213 0.000 1.014 289 S CA 1.603 59.897 58.200 0.157 0.000 0.965 289 S CB -0.174 63.100 63.200 0.122 0.000 0.785 289 S HN 0.664 nan 8.310 nan 0.000 0.495 290 T N -2.676 112.056 114.554 0.297 0.000 3.337 290 T HA 0.178 4.529 4.350 0.002 0.000 0.299 290 T C -0.332 174.634 174.700 0.444 0.000 0.998 290 T CA -0.573 61.729 62.100 0.338 0.000 0.948 290 T CB -0.194 68.860 68.868 0.310 0.000 1.170 290 T HN 0.425 nan 8.240 nan 0.000 0.508 291 W N 5.277 126.710 121.300 0.222 0.000 2.253 291 W HA 0.343 5.004 4.660 0.002 0.000 0.322 291 W C -0.795 175.847 176.519 0.205 0.000 1.342 291 W CA 0.391 57.828 57.345 0.153 0.000 1.218 291 W CB 0.314 29.842 29.460 0.113 0.000 1.205 291 W HN 0.540 nan 8.180 nan 0.000 0.551 292 H N 4.301 123.168 119.070 -0.338 0.000 3.038 292 H HA 0.194 4.751 4.556 0.002 0.000 0.362 292 H C -2.214 172.968 175.328 -0.245 0.000 1.167 292 H CA -0.892 55.058 56.048 -0.164 0.000 1.197 292 H CB 0.960 30.704 29.762 -0.031 0.000 1.840 292 H HN 0.466 nan 8.280 nan 0.000 0.540 293 Y N 2.365 122.643 120.300 -0.036 0.000 2.350 293 Y HA 0.233 4.785 4.550 0.002 0.000 0.340 293 Y C -0.516 175.482 175.900 0.164 0.000 1.006 293 Y CA -0.255 57.865 58.100 0.033 0.000 1.166 293 Y CB 0.892 39.414 38.460 0.103 0.000 1.168 293 Y HN 0.672 nan 8.280 nan 0.000 0.502 294 D N 4.389 124.653 120.400 -0.227 0.000 2.193 294 D HA 0.131 4.773 4.640 0.002 0.000 0.244 294 D C -0.187 175.801 176.300 -0.519 0.000 1.064 294 D CA -0.141 53.718 54.000 -0.235 0.000 0.845 294 D CB 1.357 42.083 40.800 -0.123 0.000 1.148 294 D HN 0.686 nan 8.370 nan 0.000 0.464 295 D N 2.044 122.260 120.400 -0.307 0.000 2.348 295 D HA -0.014 4.627 4.640 0.002 0.000 0.211 295 D C -0.192 175.976 176.300 -0.219 0.000 0.998 295 D CA 0.566 54.429 54.000 -0.229 0.000 0.873 295 D CB 0.602 41.363 40.800 -0.065 0.000 0.925 295 D HN 0.511 nan 8.370 nan 0.000 0.524 296 E N 1.757 121.808 120.200 -0.249 0.000 3.167 296 E HA 0.124 4.475 4.350 0.002 0.000 0.212 296 E C -0.436 175.973 176.600 -0.318 0.000 1.143 296 E CA -0.434 55.830 56.400 -0.226 0.000 1.002 296 E CB 0.421 30.027 29.700 -0.155 0.000 1.315 296 E HN 0.182 nan 8.360 nan 0.000 0.422 297 N N 1.193 119.642 118.700 -0.419 0.000 2.372 297 N HA 0.257 4.998 4.740 0.002 0.000 0.291 297 N C -1.932 173.315 175.510 -0.438 0.000 1.024 297 N CA -1.609 51.120 53.050 -0.534 0.000 0.873 297 N CB 2.086 40.059 38.487 -0.857 0.000 1.206 297 N HN -0.008 nan 8.380 nan 0.000 0.486 298 P HA -0.065 nan 4.420 nan 0.000 0.230 298 P C -0.350 176.771 177.300 -0.299 0.000 1.158 298 P CA 0.572 63.416 63.100 -0.427 0.000 0.769 298 P CB -0.091 31.324 31.700 -0.474 0.000 0.807 299 Y N 0.344 120.641 120.300 -0.005 0.000 2.537 299 Y HA 0.336 4.887 4.550 0.002 0.000 0.339 299 Y C 1.962 177.936 175.900 0.124 0.000 1.066 299 Y CA -0.130 58.052 58.100 0.137 0.000 1.357 299 Y CB 0.072 38.651 38.460 0.199 0.000 1.175 299 Y HN -0.132 nan 8.280 nan 0.000 0.525 300 K N 0.848 121.420 120.400 0.287 0.000 2.313 300 K HA 0.013 4.334 4.320 0.002 0.000 0.197 300 K C 1.590 178.302 176.600 0.187 0.000 1.061 300 K CA 1.260 57.654 56.287 0.178 0.000 0.980 300 K CB 0.108 32.677 32.500 0.114 0.000 0.888 300 K HN 0.668 nan 8.250 nan 0.000 0.502 301 T N -1.505 113.202 114.554 0.254 0.000 2.971 301 T HA 0.186 4.538 4.350 0.002 0.000 0.252 301 T C -0.762 174.013 174.700 0.125 0.000 1.022 301 T CA -0.374 61.814 62.100 0.147 0.000 0.980 301 T CB -0.129 68.780 68.868 0.069 0.000 1.044 301 T HN 0.472 nan 8.240 nan 0.000 0.501 302 W N 2.709 124.106 121.300 0.162 0.000 2.345 302 W HA 0.694 5.355 4.660 0.002 0.000 0.308 302 W C 0.362 176.949 176.519 0.114 0.000 1.273 302 W CA -1.007 56.423 57.345 0.143 0.000 1.243 302 W CB 0.376 29.941 29.460 0.175 0.000 1.260 302 W HN 0.179 nan 8.180 nan 0.000 0.509 303 A N 4.821 127.775 122.820 0.223 0.000 2.491 303 A HA 0.099 4.420 4.320 0.002 0.000 0.261 303 A C -1.085 176.491 177.584 -0.013 0.000 1.101 303 A CA -0.132 51.956 52.037 0.086 0.000 0.772 303 A CB -0.325 18.691 19.000 0.026 0.000 1.043 303 A HN 0.581 nan 8.150 nan 0.000 0.501 304 Y N 2.600 122.814 120.300 -0.144 0.000 2.299 304 Y HA 0.371 4.922 4.550 0.002 0.000 0.326 304 Y C 1.070 176.788 175.900 -0.302 0.000 1.164 304 Y CA 0.089 58.111 58.100 -0.130 0.000 1.234 304 Y CB 0.716 39.189 38.460 0.023 0.000 1.219 304 Y HN 0.810 nan 8.280 nan 0.000 0.497 305 H N 2.355 121.113 119.070 -0.519 0.000 2.348 305 H HA 0.426 4.983 4.556 0.002 0.000 0.233 305 H C 0.528 175.618 175.328 -0.395 0.000 0.889 305 H CA 0.601 56.518 56.048 -0.220 0.000 1.034 305 H CB 1.169 30.920 29.762 -0.019 0.000 1.393 305 H HN 0.728 nan 8.280 nan 0.000 0.422 306 G N -0.017 108.285 108.800 -0.830 0.000 2.342 306 G HA2 0.355 4.317 3.960 0.002 0.000 0.297 306 G HA3 0.355 4.317 3.960 0.002 0.000 0.297 306 G C -1.546 172.867 174.900 -0.812 0.000 1.313 306 G CA 0.013 44.544 45.100 -0.950 0.000 0.830 306 G HN 0.209 nan 8.290 nan 0.000 0.506 307 S N -1.364 113.804 115.700 -0.886 0.000 2.541 307 S HA 0.795 5.266 4.470 0.002 0.000 0.271 307 S C -1.058 173.122 174.600 -0.700 0.000 1.133 307 S CA -0.552 57.297 58.200 -0.585 0.000 0.876 307 S CB 1.154 64.164 63.200 -0.316 0.000 1.105 307 S HN 1.522 nan 8.310 nan 0.000 0.470 308 Y N 1.072 121.167 120.300 -0.341 0.000 2.805 308 Y HA 0.775 5.327 4.550 0.002 0.000 0.321 308 Y C 0.991 176.905 175.900 0.024 0.000 1.203 308 Y CA -0.089 57.943 58.100 -0.114 0.000 1.165 308 Y CB 0.319 38.792 38.460 0.022 0.000 1.371 308 Y HN 0.820 nan 8.280 nan 0.000 0.564 309 E N -0.703 119.670 120.200 0.288 0.000 4.851 309 E HA -0.306 4.045 4.350 0.002 0.000 0.236 309 E C 0.510 177.195 176.600 0.141 0.000 0.875 309 E CA 1.165 57.669 56.400 0.173 0.000 1.939 309 E CB -1.506 28.155 29.700 -0.064 0.000 1.780 309 E HN 1.874 nan 8.360 nan 0.000 0.453 318 S N 1.368 117.119 115.700 0.086 0.000 2.548 318 S HA 0.819 5.290 4.470 0.002 0.000 0.286 318 S C -0.339 174.324 174.600 0.105 0.000 1.098 318 S CA -0.371 57.900 58.200 0.118 0.000 0.930 318 S CB 1.417 64.690 63.200 0.121 0.000 1.070 318 S HN 1.078 nan 8.310 nan 0.000 0.480 319 M N 1.297 120.978 119.600 0.135 0.000 2.649 319 M HA 0.668 5.149 4.480 0.002 0.000 0.294 319 M C -0.972 175.382 176.300 0.090 0.000 1.206 319 M CA -1.033 54.335 55.300 0.114 0.000 0.928 319 M CB 0.468 33.155 32.600 0.145 0.000 1.571 319 M HN 0.411 nan 8.290 nan 0.000 0.501 320 I N 2.288 122.899 120.570 0.070 0.000 2.428 320 I HA 0.172 4.343 4.170 0.002 0.000 0.289 320 I C -0.016 176.128 176.117 0.045 0.000 1.019 320 I CA -0.217 61.110 61.300 0.044 0.000 1.351 320 I CB 0.452 38.474 38.000 0.036 0.000 1.412 320 I HN 0.789 nan 8.210 nan 0.000 0.513 321 N N 4.868 123.576 118.700 0.013 0.000 2.402 321 N HA 0.054 4.795 4.740 0.002 0.000 0.259 321 N C 1.185 176.707 175.510 0.021 0.000 1.167 321 N CA 0.206 53.260 53.050 0.007 0.000 0.949 321 N CB 1.182 39.643 38.487 -0.043 0.000 1.212 321 N HN 0.816 nan 8.380 nan 0.000 0.493 322 G N 2.737 111.564 108.800 0.046 0.000 2.432 322 G HA2 -0.176 3.786 3.960 0.002 0.000 0.219 322 G HA3 -0.176 3.786 3.960 0.002 0.000 0.219 322 G C 1.479 176.411 174.900 0.054 0.000 1.135 322 G CA 0.563 45.694 45.100 0.053 0.000 0.767 322 G HN 0.474 nan 8.290 nan 0.000 0.550 323 V N 0.574 120.521 119.914 0.055 0.000 2.270 323 V HA -0.167 3.954 4.120 0.002 0.000 0.245 323 V C 3.025 179.149 176.094 0.051 0.000 1.043 323 V CA 1.599 63.934 62.300 0.059 0.000 1.014 323 V CB -0.475 31.390 31.823 0.070 0.000 0.645 323 V HN 0.253 nan 8.190 nan 0.000 0.447 324 V N -0.046 119.880 119.914 0.020 0.000 2.343 324 V HA -0.281 3.841 4.120 0.002 0.000 0.247 324 V C 2.414 178.536 176.094 0.046 0.000 1.051 324 V CA 2.240 64.545 62.300 0.009 0.000 1.036 324 V CB -0.754 31.021 31.823 -0.079 0.000 0.654 324 V HN 0.536 nan 8.190 nan 0.000 0.451 325 K N 0.008 120.430 120.400 0.037 0.000 2.026 325 K HA -0.190 4.131 4.320 0.002 0.000 0.208 325 K C 2.244 178.895 176.600 0.085 0.000 1.048 325 K CA 1.773 58.091 56.287 0.053 0.000 0.929 325 K CB -0.282 32.242 32.500 0.041 0.000 0.713 325 K HN 0.405 nan 8.250 nan 0.000 0.439 326 L N 1.060 122.334 121.223 0.086 0.000 2.191 326 L HA -0.132 4.209 4.340 0.002 0.000 0.212 326 L C 1.776 178.742 176.870 0.160 0.000 1.103 326 L CA 1.007 55.908 54.840 0.102 0.000 0.769 326 L CB 0.066 42.172 42.059 0.080 0.000 0.908 326 L HN 0.227 nan 8.230 nan 0.000 0.438 327 L N -1.253 120.081 121.223 0.184 0.000 2.607 327 L HA 0.080 4.421 4.340 0.002 0.000 0.228 327 L C 0.656 177.811 176.870 0.475 0.000 1.123 327 L CA 0.325 55.345 54.840 0.300 0.000 0.890 327 L CB -0.111 42.080 42.059 0.220 0.000 1.103 327 L HN 0.275 nan 8.230 nan 0.000 0.468 328 T N -4.849 109.872 114.554 0.279 0.000 3.516 328 T HA 0.139 4.490 4.350 0.002 0.000 0.245 328 T C 0.964 175.744 174.700 0.133 0.000 1.077 328 T CA -0.551 61.649 62.100 0.167 0.000 1.222 328 T CB 0.544 69.421 68.868 0.016 0.000 1.045 328 T HN 0.008 nan 8.240 nan 0.000 0.585 329 K N 1.542 121.975 120.400 0.056 0.000 2.044 329 K HA -0.054 4.267 4.320 0.002 0.000 0.210 329 K C -0.985 175.533 176.600 -0.137 0.000 1.049 329 K CA 1.412 57.704 56.287 0.008 0.000 0.927 329 K CB -0.817 31.735 32.500 0.086 0.000 0.713 329 K HN 0.306 nan 8.250 nan 0.000 0.443 330 P HA -0.176 nan 4.420 nan 0.000 0.221 330 P C 0.269 177.176 177.300 -0.656 0.000 1.145 330 P CA 1.049 63.752 63.100 -0.662 0.000 0.795 330 P CB -0.066 30.883 31.700 -1.251 0.000 0.775 331 W N -0.534 120.595 121.300 -0.285 0.000 3.256 331 W HA 0.043 4.704 4.660 0.002 0.000 0.269 331 W C 0.662 177.100 176.519 -0.135 0.000 1.310 331 W CA 0.152 57.373 57.345 -0.207 0.000 1.673 331 W CB -0.340 28.984 29.460 -0.228 0.000 1.115 331 W HN 0.087 nan 8.180 nan 0.000 0.686 332 D N 0.574 120.987 120.400 0.023 0.000 2.178 332 D HA -0.120 4.521 4.640 0.002 0.000 0.201 332 D C 1.811 178.096 176.300 -0.025 0.000 0.980 332 D CA 1.234 55.238 54.000 0.006 0.000 0.842 332 D CB -0.192 40.603 40.800 -0.007 0.000 0.948 332 D HN 0.076 nan 8.370 nan 0.000 0.472 333 V N -0.934 118.934 119.914 -0.077 0.000 2.966 333 V HA 0.337 4.458 4.120 0.002 0.000 0.378 333 V C -0.078 175.963 176.094 -0.088 0.000 1.279 333 V CA -0.528 61.722 62.300 -0.083 0.000 1.439 333 V CB 0.153 31.913 31.823 -0.105 0.000 1.451 333 V HN -0.263 nan 8.190 nan 0.000 0.570 334 V N 2.406 122.295 119.914 -0.041 0.000 2.483 334 V HA 0.407 4.528 4.120 0.002 0.000 0.297 334 V C -1.383 174.715 176.094 0.007 0.000 1.027 334 V CA -1.278 61.012 62.300 -0.016 0.000 0.855 334 V CB 2.076 33.926 31.823 0.046 0.000 0.995 334 V HN 0.259 nan 8.190 nan 0.000 0.424 335 P HA -0.202 nan 4.420 nan 0.000 0.215 335 P C 1.752 179.058 177.300 0.009 0.000 1.157 335 P CA 1.231 64.332 63.100 0.001 0.000 0.874 335 P CB 0.150 31.848 31.700 -0.003 0.000 0.790 336 M N -0.686 118.921 119.600 0.012 0.000 2.159 336 M HA -0.098 4.383 4.480 0.002 0.000 0.263 336 M C 1.749 178.055 176.300 0.011 0.000 1.063 336 M CA 1.704 57.010 55.300 0.010 0.000 1.110 336 M CB -1.179 31.424 32.600 0.004 0.000 1.374 336 M HN -0.289 nan 8.290 nan 0.000 0.411 337 V N -0.344 119.583 119.914 0.023 0.000 2.343 337 V HA -0.272 3.849 4.120 0.002 0.000 0.247 337 V C 2.195 178.298 176.094 0.016 0.000 1.051 337 V CA 2.280 64.591 62.300 0.020 0.000 1.036 337 V CB -1.445 30.411 31.823 0.055 0.000 0.654 337 V HN 0.533 nan 8.190 nan 0.000 0.451 338 T N -0.558 114.006 114.554 0.018 0.000 2.746 338 T HA -0.282 4.069 4.350 0.002 0.000 0.267 338 T C 1.927 176.636 174.700 0.015 0.000 1.039 338 T CA 1.883 63.992 62.100 0.014 0.000 1.142 338 T CB -0.263 68.612 68.868 0.010 0.000 0.866 338 T HN 0.463 nan 8.240 nan 0.000 0.444 339 Q N 1.100 120.908 119.800 0.014 0.000 2.061 339 Q HA -0.038 4.303 4.340 0.002 0.000 0.204 339 Q C 2.142 178.154 176.000 0.021 0.000 0.984 339 Q CA 1.758 57.571 55.803 0.017 0.000 0.846 339 Q CB -0.475 28.272 28.738 0.016 0.000 0.902 339 Q HN 0.531 nan 8.270 nan 0.000 0.421 340 M N -0.711 118.900 119.600 0.017 0.000 2.229 340 M HA -0.071 4.410 4.480 0.002 0.000 0.264 340 M C 2.040 178.354 176.300 0.024 0.000 1.063 340 M CA 1.271 56.583 55.300 0.020 0.000 1.114 340 M CB -0.243 32.363 32.600 0.009 0.000 1.387 340 M HN 0.350 nan 8.290 nan 0.000 0.420 341 A N 0.172 123.004 122.820 0.020 0.000 2.121 341 A HA 0.039 4.360 4.320 0.002 0.000 0.218 341 A C 1.127 178.729 177.584 0.030 0.000 1.154 341 A CA 0.585 52.636 52.037 0.024 0.000 0.679 341 A CB -0.517 18.494 19.000 0.019 0.000 0.795 341 A HN 0.405 nan 8.150 nan 0.000 0.458 342 M N 1.223 120.841 119.600 0.030 0.000 2.143 342 M HA 0.407 4.889 4.480 0.002 0.000 0.348 342 M C 0.154 176.478 176.300 0.041 0.000 1.375 342 M CA 0.561 55.881 55.300 0.033 0.000 1.124 342 M CB 0.698 33.316 32.600 0.031 0.000 1.669 342 M HN 0.310 nan 8.290 nan 0.000 0.469 343 T N 0.386 114.966 114.554 0.044 0.000 2.809 343 T HA 0.575 4.926 4.350 0.002 0.000 0.284 343 T C -0.218 174.512 174.700 0.050 0.000 0.992 343 T CA -0.645 61.485 62.100 0.051 0.000 0.957 343 T CB 0.649 69.551 68.868 0.057 0.000 0.942 343 T HN 0.718 nan 8.240 nan 0.000 0.439 344 D N 2.454 122.887 120.400 0.056 0.000 2.739 344 D HA 0.498 5.140 4.640 0.002 0.000 0.335 344 D C 0.270 176.609 176.300 0.065 0.000 1.216 344 D CA -0.380 53.658 54.000 0.064 0.000 0.808 344 D CB -0.083 40.766 40.800 0.081 0.000 1.121 344 D HN 0.499 nan 8.370 nan 0.000 0.499 345 T N 1.595 116.182 114.554 0.054 0.000 3.781 345 T HA 0.448 4.799 4.350 0.002 0.000 0.286 345 T C 0.531 175.257 174.700 0.044 0.000 1.277 345 T CA 0.057 62.185 62.100 0.046 0.000 1.136 345 T CB -0.388 68.504 68.868 0.039 0.000 1.202 345 T HN 0.636 nan 8.240 nan 0.000 0.884 346 T N -0.561 114.029 114.554 0.060 0.000 2.906 346 T HA 0.478 4.830 4.350 0.002 0.000 0.295 346 T C -2.503 172.240 174.700 0.072 0.000 1.075 346 T CA -2.195 59.946 62.100 0.069 0.000 1.005 346 T CB 1.895 70.823 68.868 0.100 0.000 1.136 346 T HN -0.166 nan 8.240 nan 0.000 0.498 347 P HA 0.098 nan 4.420 nan 0.000 0.231 347 P C 0.569 177.920 177.300 0.085 0.000 1.158 347 P CA 0.341 63.468 63.100 0.044 0.000 0.763 347 P CB -0.094 31.621 31.700 0.026 0.000 0.805 348 F N -0.172 119.764 119.950 -0.023 0.000 2.374 348 F HA 0.271 4.799 4.527 0.002 0.000 0.291 348 F C 1.935 177.729 175.800 -0.010 0.000 1.084 348 F CA 0.734 58.722 58.000 -0.020 0.000 1.413 348 F CB -0.160 38.829 39.000 -0.018 0.000 1.099 348 F HN -0.160 nan 8.300 nan 0.000 0.534 349 G N -0.147 108.705 108.800 0.087 0.000 3.440 349 G HA2 0.035 3.996 3.960 0.002 0.000 0.263 349 G HA3 0.035 3.996 3.960 0.002 0.000 0.263 349 G C 0.914 175.808 174.900 -0.010 0.000 1.236 349 G CA 0.012 45.120 45.100 0.012 0.000 0.927 349 G HN 0.447 nan 8.290 nan 0.000 0.530 350 Q N -1.657 118.123 119.800 -0.034 0.000 2.471 350 Q HA 0.088 4.429 4.340 0.002 0.000 0.241 350 Q C 2.557 178.548 176.000 -0.015 0.000 0.886 350 Q CA 0.955 56.752 55.803 -0.010 0.000 0.953 350 Q CB 0.059 28.790 28.738 -0.010 0.000 1.108 350 Q HN 0.430 nan 8.270 nan 0.000 0.575 351 Q N 0.230 119.979 119.800 -0.086 0.000 2.224 351 Q HA -0.100 4.241 4.340 0.002 0.000 0.203 351 Q C 1.963 177.927 176.000 -0.060 0.000 0.970 351 Q CA 1.758 57.508 55.803 -0.089 0.000 0.865 351 Q CB -1.093 27.540 28.738 -0.176 0.000 0.922 351 Q HN 0.553 nan 8.270 nan 0.000 0.445 352 R N -0.076 120.364 120.500 -0.099 0.000 2.115 352 R HA 0.178 4.520 4.340 0.002 0.000 0.226 352 R C 2.569 178.864 176.300 -0.008 0.000 1.100 352 R CA 1.392 57.448 56.100 -0.073 0.000 0.980 352 R CB -1.152 29.086 30.300 -0.103 0.000 0.875 352 R HN 0.532 nan 8.270 nan 0.000 0.445 353 V N -0.478 119.450 119.914 0.023 0.000 2.379 353 V HA -0.044 4.077 4.120 0.002 0.000 0.245 353 V C 2.215 178.352 176.094 0.071 0.000 1.044 353 V CA 1.567 63.895 62.300 0.048 0.000 1.036 353 V CB -0.634 31.225 31.823 0.060 0.000 0.664 353 V HN 0.538 nan 8.190 nan 0.000 0.453 354 F N 1.060 120.988 119.950 -0.037 0.000 2.113 354 F HA -0.037 4.491 4.527 0.002 0.000 0.297 354 F C 1.924 177.714 175.800 -0.016 0.000 1.103 354 F CA 1.610 59.587 58.000 -0.038 0.000 1.248 354 F CB 0.115 39.077 39.000 -0.063 0.000 0.999 354 F HN -0.072 nan 8.300 nan 0.000 0.475 355 K N 0.360 120.863 120.400 0.171 0.000 3.173 355 K HA 0.208 4.529 4.320 0.002 0.000 0.255 355 K C 0.716 177.325 176.600 0.016 0.000 1.235 355 K CA 0.711 57.051 56.287 0.088 0.000 1.250 355 K CB -0.147 32.394 32.500 0.069 0.000 1.382 355 K HN 0.514 nan 8.250 nan 0.000 0.421 356 E N -0.149 120.044 120.200 -0.012 0.000 2.905 356 E HA 0.028 4.379 4.350 0.002 0.000 0.197 356 E C 1.604 178.193 176.600 -0.019 0.000 1.016 356 E CA 0.630 57.023 56.400 -0.012 0.000 1.307 356 E CB -0.108 29.589 29.700 -0.006 0.000 1.255 356 E HN 0.245 nan 8.360 nan 0.000 0.527 357 K N 0.120 120.498 120.400 -0.038 0.000 2.474 357 K HA 0.563 4.885 4.320 0.002 0.000 0.202 357 K C 2.292 178.861 176.600 -0.052 0.000 1.248 357 K CA 0.870 57.139 56.287 -0.030 0.000 0.946 357 K CB -0.062 32.433 32.500 -0.009 0.000 1.102 357 K HN 0.260 nan 8.250 nan 0.000 0.541 358 V N 1.834 121.663 119.914 -0.143 0.000 2.379 358 V HA -0.076 4.045 4.120 0.002 0.000 0.245 358 V C 1.316 177.378 176.094 -0.053 0.000 1.044 358 V CA 1.495 63.672 62.300 -0.206 0.000 1.036 358 V CB -0.073 31.358 31.823 -0.653 0.000 0.664 358 V HN 0.590 nan 8.190 nan 0.000 0.453 359 D N 1.412 121.744 120.400 -0.113 0.000 3.008 359 D HA 0.120 4.761 4.640 0.002 0.000 0.242 359 D C 0.497 176.878 176.300 0.134 0.000 1.222 359 D CA 0.247 54.338 54.000 0.152 0.000 0.883 359 D CB -0.465 40.445 40.800 0.183 0.000 1.110 359 D HN 0.667 nan 8.370 nan 0.000 0.455 360 T N -2.858 111.752 114.554 0.094 0.000 2.864 360 T HA 0.634 4.986 4.350 0.002 0.000 0.289 360 T C 0.018 174.725 174.700 0.011 0.000 1.082 360 T CA -1.083 61.042 62.100 0.042 0.000 1.009 360 T CB 2.047 70.921 68.868 0.010 0.000 1.234 360 T HN -0.041 nan 8.240 nan 0.000 0.526 361 R N -0.047 120.447 120.500 -0.010 0.000 2.740 361 R HA 0.652 4.994 4.340 0.002 0.000 0.282 361 R C -0.848 175.426 176.300 -0.043 0.000 0.969 361 R CA -0.787 55.291 56.100 -0.036 0.000 0.918 361 R CB 2.171 32.452 30.300 -0.030 0.000 1.175 361 R HN 0.724 nan 8.270 nan 0.000 0.464 362 T N 4.465 118.983 114.554 -0.059 0.000 2.749 362 T HA 0.291 4.642 4.350 0.002 0.000 0.287 362 T C -2.058 172.609 174.700 -0.056 0.000 0.970 362 T CA -1.348 60.713 62.100 -0.065 0.000 0.980 362 T CB 1.156 69.971 68.868 -0.088 0.000 0.924 362 T HN 0.381 nan 8.240 nan 0.000 0.456 363 P HA 0.157 nan 4.420 nan 0.000 0.268 363 P C -0.061 177.215 177.300 -0.040 0.000 1.205 363 P CA -0.584 62.494 63.100 -0.036 0.000 0.771 363 P CB 0.783 32.467 31.700 -0.026 0.000 0.858 364 R N 3.338 123.816 120.500 -0.036 0.000 2.522 364 R HA 0.148 4.490 4.340 0.002 0.000 0.284 364 R C -1.908 174.372 176.300 -0.034 0.000 1.032 364 R CA -1.113 54.964 56.100 -0.038 0.000 1.049 364 R CB -0.453 29.826 30.300 -0.036 0.000 0.956 364 R HN 0.362 nan 8.270 nan 0.000 0.422 365 P HA -0.077 nan 4.420 nan 0.000 0.268 365 P C -0.437 176.844 177.300 -0.031 0.000 1.208 365 P CA 0.086 63.167 63.100 -0.032 0.000 0.777 365 P CB 0.451 32.130 31.700 -0.033 0.000 0.875 366 L N 4.193 125.400 121.223 -0.027 0.000 2.482 366 L HA 0.031 4.372 4.340 0.002 0.000 0.273 366 L C -1.064 175.780 176.870 -0.042 0.000 1.228 366 L CA -1.121 53.700 54.840 -0.032 0.000 0.827 366 L CB -0.222 41.821 42.059 -0.027 0.000 1.099 366 L HN 0.382 nan 8.230 nan 0.000 0.494 367 P HA -0.154 nan 4.420 nan 0.000 0.215 367 P C 1.367 178.629 177.300 -0.062 0.000 1.157 367 P CA 1.509 64.567 63.100 -0.071 0.000 0.874 367 P CB 0.087 31.723 31.700 -0.106 0.000 0.790 368 G N -1.065 107.699 108.800 -0.060 0.000 2.418 368 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 368 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 368 G C 1.455 176.333 174.900 -0.038 0.000 1.158 368 G CA 1.544 46.615 45.100 -0.048 0.000 0.771 368 G HN 0.178 nan 8.290 nan 0.000 0.545 369 T N 0.904 115.436 114.554 -0.036 0.000 2.665 369 T HA -0.140 4.211 4.350 0.002 0.000 0.268 369 T C 2.450 177.139 174.700 -0.019 0.000 1.035 369 T CA 1.330 63.412 62.100 -0.031 0.000 1.151 369 T CB -0.197 68.654 68.868 -0.028 0.000 0.862 369 T HN 0.275 nan 8.240 nan 0.000 0.438 370 R N 0.794 121.282 120.500 -0.020 0.000 2.091 370 R HA -0.094 4.248 4.340 0.002 0.000 0.238 370 R C 2.554 178.860 176.300 0.010 0.000 1.136 370 R CA 1.471 57.567 56.100 -0.007 0.000 0.959 370 R CB -0.265 30.020 30.300 -0.025 0.000 0.856 370 R HN 0.247 nan 8.270 nan 0.000 0.437 371 K N 0.953 121.352 120.400 -0.002 0.000 2.026 371 K HA -0.118 4.203 4.320 0.002 0.000 0.208 371 K C 1.926 178.542 176.600 0.026 0.000 1.048 371 K CA 1.281 57.576 56.287 0.013 0.000 0.929 371 K CB -0.615 31.884 32.500 -0.001 0.000 0.713 371 K HN 0.024 nan 8.250 nan 0.000 0.439 372 V N 0.541 120.458 119.914 0.004 0.000 2.427 372 V HA -0.218 3.903 4.120 0.002 0.000 0.248 372 V C 2.075 178.184 176.094 0.026 0.000 1.051 372 V CA 1.942 64.241 62.300 -0.002 0.000 1.048 372 V CB -0.260 31.535 31.823 -0.047 0.000 0.666 372 V HN 0.437 nan 8.190 nan 0.000 0.456 373 M N -0.552 119.068 119.600 0.034 0.000 2.117 373 M HA -0.220 4.261 4.480 0.002 0.000 0.262 373 M C 2.180 178.554 176.300 0.124 0.000 1.065 373 M CA 2.539 57.879 55.300 0.067 0.000 1.114 373 M CB -0.514 32.123 32.600 0.062 0.000 1.361 373 M HN 0.476 nan 8.290 nan 0.000 0.408 374 E N 1.009 121.285 120.200 0.127 0.000 2.051 374 E HA -0.188 4.163 4.350 0.002 0.000 0.192 374 E C 1.790 178.503 176.600 0.189 0.000 0.991 374 E CA 1.357 57.861 56.400 0.174 0.000 0.799 374 E CB -0.078 29.710 29.700 0.146 0.000 0.748 374 E HN 0.458 nan 8.360 nan 0.000 0.449 375 I N 0.562 121.220 120.570 0.148 0.000 2.208 375 I HA -0.278 3.893 4.170 0.002 0.000 0.245 375 I C 2.400 178.647 176.117 0.218 0.000 1.097 375 I CA 1.498 62.896 61.300 0.162 0.000 1.363 375 I CB -0.366 37.698 38.000 0.106 0.000 1.051 375 I HN 0.180 nan 8.210 nan 0.000 0.413 376 T N 0.627 115.288 114.554 0.178 0.000 2.777 376 T HA -0.116 4.235 4.350 0.002 0.000 0.266 376 T C 2.086 176.961 174.700 0.293 0.000 1.040 376 T CA 1.350 63.574 62.100 0.208 0.000 1.141 376 T CB -0.350 68.579 68.868 0.101 0.000 0.868 376 T HN 0.465 nan 8.240 nan 0.000 0.444 377 A N 1.837 124.818 122.820 0.267 0.000 1.902 377 A HA -0.144 4.177 4.320 0.002 0.000 0.217 377 A C 2.332 180.223 177.584 0.512 0.000 1.181 377 A CA 1.315 53.590 52.037 0.397 0.000 0.623 377 A CB -0.449 18.840 19.000 0.481 0.000 0.818 377 A HN 0.362 nan 8.150 nan 0.000 0.443 378 E N -1.284 119.174 120.200 0.429 0.000 2.058 378 E HA -0.248 4.103 4.350 0.002 0.000 0.194 378 E C 1.809 178.653 176.600 0.407 0.000 0.997 378 E CA 1.509 58.151 56.400 0.402 0.000 0.801 378 E CB -0.425 29.453 29.700 0.296 0.000 0.746 378 E HN 0.895 nan 8.360 nan 0.000 0.450 379 W N 1.318 122.746 121.300 0.214 0.000 2.358 379 W HA -0.198 4.463 4.660 0.002 0.000 0.303 379 W C 2.116 178.756 176.519 0.202 0.000 1.208 379 W CA 1.080 58.533 57.345 0.181 0.000 1.274 379 W CB -0.277 29.267 29.460 0.140 0.000 1.138 379 W HN 0.081 nan 8.180 nan 0.000 0.515 380 L N -0.279 121.156 121.223 0.352 0.000 2.027 380 L HA -0.058 4.283 4.340 0.002 0.000 0.206 380 L C 1.999 178.979 176.870 0.184 0.000 1.074 380 L CA 2.001 56.906 54.840 0.109 0.000 0.745 380 L CB -1.383 40.698 42.059 0.038 0.000 0.898 380 L HN 0.172 nan 8.230 nan 0.000 0.433 381 W N 0.046 121.598 121.300 0.421 0.000 2.338 381 W HA -0.198 4.464 4.660 0.002 0.000 0.304 381 W C 2.693 179.303 176.519 0.151 0.000 1.212 381 W CA 0.965 58.506 57.345 0.328 0.000 1.264 381 W CB -0.126 29.468 29.460 0.224 0.000 1.142 381 W HN 0.058 nan 8.180 nan 0.000 0.512 382 R N -0.574 120.089 120.500 0.272 0.000 2.081 382 R HA -0.121 4.220 4.340 0.002 0.000 0.235 382 R C 2.024 178.291 176.300 -0.055 0.000 1.131 382 R CA 1.938 58.088 56.100 0.083 0.000 0.960 382 R CB -1.161 29.150 30.300 0.018 0.000 0.856 382 R HN 0.120 nan 8.270 nan 0.000 0.436 383 T N 1.840 116.246 114.554 -0.247 0.000 2.708 383 T HA -0.087 4.264 4.350 0.002 0.000 0.266 383 T C 1.910 176.532 174.700 -0.130 0.000 1.037 383 T CA 1.105 63.015 62.100 -0.317 0.000 1.146 383 T CB -0.166 68.281 68.868 -0.703 0.000 0.865 383 T HN 0.134 nan 8.240 nan 0.000 0.435 384 L N 0.442 121.658 121.223 -0.011 0.000 2.191 384 L HA 0.051 4.393 4.340 0.002 0.000 0.212 384 L C 2.479 179.209 176.870 -0.234 0.000 1.103 384 L CA 1.030 55.867 54.840 -0.003 0.000 0.769 384 L CB -0.421 41.821 42.059 0.303 0.000 0.908 384 L HN 0.329 nan 8.230 nan 0.000 0.438 385 G N -0.301 108.475 108.800 -0.040 0.000 3.371 385 G HA2 0.020 3.981 3.960 0.002 0.000 0.248 385 G HA3 0.020 3.981 3.960 0.002 0.000 0.248 385 G C 1.483 176.287 174.900 -0.160 0.000 1.161 385 G CA -0.268 44.737 45.100 -0.159 0.000 0.796 385 G HN 0.377 nan 8.290 nan 0.000 0.539 386 R N -0.363 120.032 120.500 -0.175 0.000 2.115 386 R HA 0.048 4.389 4.340 0.002 0.000 0.230 386 R C 1.278 177.498 176.300 -0.134 0.000 1.111 386 R CA 1.670 57.696 56.100 -0.123 0.000 0.976 386 R CB -0.338 29.899 30.300 -0.105 0.000 0.870 386 R HN 0.339 nan 8.270 nan 0.000 0.445 387 N N -0.857 117.720 118.700 -0.206 0.000 2.257 387 N HA 0.112 4.853 4.740 0.002 0.000 0.200 387 N C -0.682 174.709 175.510 -0.198 0.000 1.163 387 N CA -0.274 52.670 53.050 -0.177 0.000 0.891 387 N CB 0.820 39.200 38.487 -0.179 0.000 1.067 387 N HN 0.052 nan 8.380 nan 0.000 0.497 388 K N 0.994 121.202 120.400 -0.321 0.000 2.208 388 K HA 0.453 4.774 4.320 0.002 0.000 0.247 388 K C -0.735 175.830 176.600 -0.059 0.000 0.953 388 K CA -0.743 55.375 56.287 -0.282 0.000 0.837 388 K CB 2.459 34.549 32.500 -0.683 0.000 1.131 388 K HN -0.084 nan 8.250 nan 0.000 0.431 389 R N 2.155 122.729 120.500 0.122 0.000 2.494 389 R HA 0.378 4.719 4.340 0.002 0.000 0.305 389 R C -2.702 173.721 176.300 0.205 0.000 0.959 389 R CA -1.635 54.566 56.100 0.170 0.000 0.864 389 R CB 1.039 31.366 30.300 0.045 0.000 1.159 389 R HN 0.289 nan 8.270 nan 0.000 0.446 390 P HA 0.115 nan 4.420 nan 0.000 0.267 390 P C -1.340 175.723 177.300 -0.395 0.000 1.200 390 P CA -0.061 62.632 63.100 -0.678 0.000 0.772 390 P CB 0.570 31.660 31.700 -1.017 0.000 0.855 391 R N 1.027 121.204 120.500 -0.538 0.000 2.764 391 R HA 0.632 4.973 4.340 0.002 0.000 0.270 391 R C -1.263 174.604 176.300 -0.722 0.000 1.014 391 R CA -1.064 54.783 56.100 -0.422 0.000 0.904 391 R CB 0.537 30.723 30.300 -0.191 0.000 1.236 391 R HN 0.125 nan 8.270 nan 0.000 0.466 392 L N 1.177 121.985 121.223 -0.691 0.000 2.397 392 L HA 0.352 4.694 4.340 0.002 0.000 0.271 392 L C -0.105 176.567 176.870 -0.330 0.000 1.148 392 L CA -0.567 53.914 54.840 -0.597 0.000 0.825 392 L CB 0.991 42.802 42.059 -0.414 0.000 1.117 392 L HN 0.629 nan 8.230 nan 0.000 0.456 393 C N 1.160 120.252 119.300 -0.347 0.000 2.362 393 C HA 0.647 5.108 4.460 0.002 0.000 0.363 393 C C 0.808 175.752 174.990 -0.077 0.000 1.220 393 C CA -0.453 58.383 59.018 -0.303 0.000 2.379 393 C CB 1.170 28.409 27.740 -0.835 0.000 2.351 393 C HN 0.871 nan 8.230 nan 0.000 0.582 394 T N -1.215 113.440 114.554 0.169 0.000 2.930 394 T HA 0.377 4.729 4.350 0.002 0.000 0.290 394 T C 0.819 175.797 174.700 0.464 0.000 1.052 394 T CA -0.697 61.555 62.100 0.253 0.000 1.017 394 T CB 1.042 69.973 68.868 0.105 0.000 1.137 394 T HN 0.738 nan 8.240 nan 0.000 0.511 395 R N 0.390 120.992 120.500 0.169 0.000 2.117 395 R HA -0.166 4.175 4.340 0.002 0.000 0.243 395 R C 1.661 177.919 176.300 -0.070 0.000 1.143 395 R CA 2.147 58.082 56.100 -0.275 0.000 0.968 395 R CB -0.373 29.339 30.300 -0.980 0.000 0.863 395 R HN 0.806 nan 8.270 nan 0.000 0.444 396 E N 0.343 120.529 120.200 -0.025 0.000 2.106 396 E HA -0.155 4.196 4.350 0.002 0.000 0.192 396 E C 1.869 178.544 176.600 0.125 0.000 0.984 396 E CA 1.606 58.017 56.400 0.019 0.000 0.806 396 E CB 0.014 29.712 29.700 -0.004 0.000 0.750 396 E HN 0.488 nan 8.360 nan 0.000 0.458 397 E N -0.250 120.090 120.200 0.232 0.000 2.047 397 E HA -0.167 4.184 4.350 0.002 0.000 0.191 397 E C 1.802 178.559 176.600 0.261 0.000 0.987 397 E CA 0.842 57.423 56.400 0.303 0.000 0.799 397 E CB -0.207 29.777 29.700 0.474 0.000 0.752 397 E HN 0.198 nan 8.360 nan 0.000 0.449 398 F N 1.631 121.700 119.950 0.199 0.000 2.134 398 F HA -0.222 4.306 4.527 0.002 0.000 0.299 398 F C 2.364 178.193 175.800 0.049 0.000 1.097 398 F CA 1.593 59.562 58.000 -0.051 0.000 1.264 398 F CB -0.309 38.890 39.000 0.332 0.000 1.001 398 F HN -0.084 nan 8.300 nan 0.000 0.479 399 T N 0.215 114.936 114.554 0.279 0.000 2.708 399 T HA -0.253 4.099 4.350 0.002 0.000 0.266 399 T C 2.011 176.724 174.700 0.022 0.000 1.037 399 T CA 1.746 63.950 62.100 0.174 0.000 1.146 399 T CB -0.328 68.647 68.868 0.179 0.000 0.865 399 T HN 0.219 nan 8.240 nan 0.000 0.435 400 K N 0.935 121.348 120.400 0.020 0.000 2.063 400 K HA -0.132 4.189 4.320 0.002 0.000 0.208 400 K C 2.308 178.868 176.600 -0.065 0.000 1.048 400 K CA 1.364 57.645 56.287 -0.010 0.000 0.928 400 K CB -0.033 32.478 32.500 0.019 0.000 0.713 400 K HN 0.199 nan 8.250 nan 0.000 0.442 401 K N 0.030 120.351 120.400 -0.131 0.000 2.057 401 K HA -0.104 4.217 4.320 0.002 0.000 0.207 401 K C 2.004 178.470 176.600 -0.223 0.000 1.049 401 K CA 1.365 57.531 56.287 -0.202 0.000 0.931 401 K CB 0.017 32.310 32.500 -0.344 0.000 0.714 401 K HN 0.014 nan 8.250 nan 0.000 0.440 402 V N 1.176 120.917 119.914 -0.289 0.000 2.358 402 V HA -0.207 3.915 4.120 0.002 0.000 0.246 402 V C 2.189 178.229 176.094 -0.091 0.000 1.047 402 V CA 1.545 63.718 62.300 -0.213 0.000 1.035 402 V CB -0.408 31.269 31.823 -0.243 0.000 0.658 402 V HN 0.274 nan 8.190 nan 0.000 0.452 403 R N 0.551 121.011 120.500 -0.067 0.000 2.096 403 R HA -0.112 4.229 4.340 0.002 0.000 0.235 403 R C 1.901 178.172 176.300 -0.048 0.000 1.127 403 R CA 1.757 57.835 56.100 -0.036 0.000 0.968 403 R CB -0.619 29.670 30.300 -0.019 0.000 0.861 403 R HN 0.679 nan 8.270 nan 0.000 0.440 404 T N -0.580 113.935 114.554 -0.065 0.000 3.473 404 T HA 0.109 4.460 4.350 0.002 0.000 0.247 404 T C 0.096 174.740 174.700 -0.092 0.000 1.010 404 T CA -0.403 61.650 62.100 -0.079 0.000 0.940 404 T CB -0.784 68.036 68.868 -0.080 0.000 1.068 404 T HN 0.235 nan 8.240 nan 0.000 0.604 420 S N -0.305 115.364 115.700 -0.050 0.000 2.383 420 S HA 0.189 4.661 4.470 0.002 0.000 0.227 420 S C 2.463 177.239 174.600 0.293 0.000 1.026 420 S CA 2.486 60.638 58.200 -0.080 0.000 0.981 420 S CB -0.297 62.522 63.200 -0.634 0.000 0.818 420 S HN 1.171 nan 8.310 nan 0.000 0.472 421 A N 1.328 124.389 122.820 0.401 0.000 1.968 421 A HA 0.035 4.356 4.320 0.002 0.000 0.217 421 A C 2.152 179.789 177.584 0.088 0.000 1.169 421 A CA 0.936 53.197 52.037 0.373 0.000 0.638 421 A CB -0.343 18.874 19.000 0.362 0.000 0.812 421 A HN 0.343 nan 8.150 nan 0.000 0.446 422 K N 0.034 120.481 120.400 0.079 0.000 2.002 422 K HA -0.090 4.232 4.320 0.002 0.000 0.209 422 K C 2.321 178.939 176.600 0.031 0.000 1.048 422 K CA 1.409 57.718 56.287 0.036 0.000 0.930 422 K CB -0.677 31.844 32.500 0.035 0.000 0.714 422 K HN 0.428 nan 8.250 nan 0.000 0.438 423 A N 1.323 124.177 122.820 0.056 0.000 1.902 423 A HA -0.107 4.214 4.320 0.002 0.000 0.217 423 A C 2.402 180.012 177.584 0.044 0.000 1.181 423 A CA 2.141 54.221 52.037 0.071 0.000 0.623 423 A CB -0.622 18.437 19.000 0.099 0.000 0.818 423 A HN 0.332 nan 8.150 nan 0.000 0.443 424 A N -0.694 122.106 122.820 -0.032 0.000 1.908 424 A HA -0.040 4.281 4.320 0.002 0.000 0.218 424 A C 2.244 179.441 177.584 -0.646 0.000 1.181 424 A CA 1.818 53.577 52.037 -0.464 0.000 0.627 424 A CB -1.001 17.483 19.000 -0.860 0.000 0.818 424 A HN 0.405 nan 8.150 nan 0.000 0.445 425 V N -0.190 119.480 119.914 -0.407 0.000 2.407 425 V HA -0.211 3.910 4.120 0.002 0.000 0.248 425 V C 2.354 178.594 176.094 0.243 0.000 1.055 425 V CA 2.385 64.651 62.300 -0.056 0.000 1.049 425 V CB -0.603 31.273 31.823 0.087 0.000 0.662 425 V HN 0.603 nan 8.190 nan 0.000 0.455 426 E N -0.468 119.807 120.200 0.124 0.000 2.482 426 E HA -0.038 4.313 4.350 0.002 0.000 0.196 426 E C 0.516 177.220 176.600 0.174 0.000 1.047 426 E CA 0.114 56.607 56.400 0.154 0.000 0.869 426 E CB -0.089 29.669 29.700 0.097 0.000 0.836 426 E HN 0.512 nan 8.360 nan 0.000 0.520 427 D N -0.005 120.491 120.400 0.160 0.000 2.280 427 D HA 0.035 4.677 4.640 0.002 0.000 0.243 427 D C 0.674 177.135 176.300 0.268 0.000 1.129 427 D CA -0.066 54.047 54.000 0.188 0.000 0.848 427 D CB 0.916 41.840 40.800 0.206 0.000 1.107 427 D HN -0.167 nan 8.370 nan 0.000 0.471 428 E N 2.567 122.919 120.200 0.253 0.000 2.204 428 E HA -0.132 4.220 4.350 0.002 0.000 0.194 428 E C 1.218 177.950 176.600 0.219 0.000 0.989 428 E CA 0.715 57.276 56.400 0.270 0.000 0.824 428 E CB 0.289 30.090 29.700 0.168 0.000 0.756 428 E HN 0.588 nan 8.360 nan 0.000 0.477 429 E N 0.154 120.471 120.200 0.195 0.000 2.153 429 E HA -0.147 4.204 4.350 0.002 0.000 0.194 429 E C 1.858 178.558 176.600 0.168 0.000 0.988 429 E CA 0.341 56.849 56.400 0.180 0.000 0.811 429 E CB -0.413 29.413 29.700 0.210 0.000 0.746 429 E HN 0.312 nan 8.360 nan 0.000 0.466 430 F N -0.345 119.564 119.950 -0.068 0.000 2.134 430 F HA -0.191 4.337 4.527 0.002 0.000 0.299 430 F C 1.840 177.357 175.800 -0.472 0.000 1.097 430 F CA 1.446 59.161 58.000 -0.475 0.000 1.264 430 F CB -0.296 38.081 39.000 -1.038 0.000 1.001 430 F HN -0.028 nan 8.300 nan 0.000 0.479 431 W N 0.988 122.156 121.300 -0.220 0.000 2.467 431 W HA -0.005 4.656 4.660 0.002 0.000 0.275 431 W C 2.295 178.651 176.519 -0.273 0.000 1.239 431 W CA 0.662 57.802 57.345 -0.342 0.000 1.266 431 W CB -0.280 29.080 29.460 -0.167 0.000 1.112 431 W HN -0.128 nan 8.180 nan 0.000 0.576 432 K N 0.385 120.796 120.400 0.018 0.000 2.097 432 K HA -0.126 4.196 4.320 0.002 0.000 0.205 432 K C 1.818 178.366 176.600 -0.087 0.000 1.050 432 K CA 1.198 57.477 56.287 -0.013 0.000 0.938 432 K CB -0.541 31.972 32.500 0.022 0.000 0.718 432 K HN 0.223 nan 8.250 nan 0.000 0.442 433 L N 0.426 121.557 121.223 -0.154 0.000 2.093 433 L HA -0.166 4.175 4.340 0.002 0.000 0.208 433 L C 2.313 179.015 176.870 -0.280 0.000 1.085 433 L CA 0.700 55.429 54.840 -0.185 0.000 0.755 433 L CB -0.458 41.511 42.059 -0.151 0.000 0.904 433 L HN -0.024 nan 8.230 nan 0.000 0.435 434 V N 0.074 119.716 119.914 -0.453 0.000 2.255 434 V HA -0.339 3.783 4.120 0.002 0.000 0.247 434 V C 2.173 178.151 176.094 -0.195 0.000 1.051 434 V CA 2.113 64.175 62.300 -0.396 0.000 1.018 434 V CB -0.504 31.026 31.823 -0.487 0.000 0.641 434 V HN 0.447 nan 8.190 nan 0.000 0.445 435 D N -0.569 119.756 120.400 -0.125 0.000 2.123 435 D HA -0.171 4.470 4.640 0.002 0.000 0.196 435 D C 2.371 178.616 176.300 -0.090 0.000 0.992 435 D CA 1.278 55.233 54.000 -0.075 0.000 0.833 435 D CB -0.302 40.474 40.800 -0.042 0.000 0.954 435 D HN 0.305 nan 8.370 nan 0.000 0.455 436 R N 0.137 120.578 120.500 -0.098 0.000 2.081 436 R HA -0.150 4.191 4.340 0.002 0.000 0.235 436 R C 2.061 178.297 176.300 -0.107 0.000 1.131 436 R CA 1.262 57.311 56.100 -0.084 0.000 0.960 436 R CB -0.005 30.252 30.300 -0.071 0.000 0.856 436 R HN 0.030 nan 8.270 nan 0.000 0.436 437 E N 0.465 120.569 120.200 -0.160 0.000 2.106 437 E HA -0.164 4.187 4.350 0.002 0.000 0.192 437 E C 1.891 178.279 176.600 -0.354 0.000 0.984 437 E CA 1.225 57.491 56.400 -0.223 0.000 0.806 437 E CB -0.070 29.471 29.700 -0.265 0.000 0.750 437 E HN 0.115 nan 8.360 nan 0.000 0.458 438 R N 0.222 120.533 120.500 -0.315 0.000 2.091 438 R HA -0.153 4.188 4.340 0.002 0.000 0.238 438 R C 1.810 178.047 176.300 -0.105 0.000 1.136 438 R CA 1.560 57.502 56.100 -0.264 0.000 0.959 438 R CB -0.085 30.134 30.300 -0.134 0.000 0.856 438 R HN 0.150 nan 8.270 nan 0.000 0.437 439 E N 0.623 120.778 120.200 -0.075 0.000 2.118 439 E HA -0.200 4.151 4.350 0.002 0.000 0.195 439 E C 2.059 178.659 176.600 0.000 0.000 0.992 439 E CA 0.926 57.309 56.400 -0.030 0.000 0.804 439 E CB -0.205 29.475 29.700 -0.032 0.000 0.741 439 E HN 0.284 nan 8.360 nan 0.000 0.458 440 L N 0.307 121.532 121.223 0.004 0.000 2.017 440 L HA -0.184 4.157 4.340 0.002 0.000 0.208 440 L C 2.362 179.309 176.870 0.128 0.000 1.073 440 L CA 1.519 56.393 54.840 0.057 0.000 0.745 440 L CB -0.553 41.548 42.059 0.069 0.000 0.894 440 L HN 0.279 nan 8.230 nan 0.000 0.432 441 H N -0.551 118.495 119.070 -0.040 0.000 2.387 441 H HA -0.189 4.368 4.556 0.002 0.000 0.299 441 H C 2.033 177.338 175.328 -0.039 0.000 1.099 441 H CA 1.294 57.315 56.048 -0.045 0.000 1.315 441 H CB 0.100 29.827 29.762 -0.059 0.000 1.380 441 H HN 0.327 nan 8.280 nan 0.000 0.513 442 K N 0.293 120.752 120.400 0.098 0.000 2.211 442 K HA -0.090 4.231 4.320 0.002 0.000 0.203 442 K C 1.325 177.935 176.600 0.017 0.000 1.050 442 K CA 0.500 56.809 56.287 0.037 0.000 0.945 442 K CB 0.203 32.714 32.500 0.018 0.000 0.732 442 K HN 0.055 nan 8.250 nan 0.000 0.451 443 L N -0.268 120.967 121.223 0.021 0.000 2.591 443 L HA 0.155 4.496 4.340 0.002 0.000 0.228 443 L C 0.916 177.786 176.870 0.000 0.000 1.133 443 L CA 0.776 55.620 54.840 0.007 0.000 0.880 443 L CB -0.105 41.958 42.059 0.007 0.000 1.033 443 L HN 0.387 nan 8.230 nan 0.000 0.450 444 G N -0.330 108.468 108.800 -0.003 0.000 2.160 444 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 444 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 444 G C 0.405 175.288 174.900 -0.029 0.000 1.022 444 G CA 0.104 45.188 45.100 -0.026 0.000 0.741 444 G HN 0.339 nan 8.290 nan 0.000 0.508 445 K N -1.143 119.251 120.400 -0.011 0.000 2.385 445 K HA 0.676 4.997 4.320 0.002 0.000 0.248 445 K C -0.797 175.814 176.600 0.019 0.000 0.955 445 K CA -0.660 55.625 56.287 -0.004 0.000 0.816 445 K CB 2.562 35.067 32.500 0.008 0.000 1.250 445 K HN 0.237 nan 8.250 nan 0.000 0.434 446 C N 0.707 120.011 119.300 0.007 0.000 2.498 446 C HA 0.666 5.127 4.460 0.002 0.000 0.316 446 C C 1.173 176.193 174.990 0.049 0.000 1.209 446 C CA -0.126 58.919 59.018 0.046 0.000 1.518 446 C CB 0.443 28.163 27.740 -0.032 0.000 2.147 446 C HN 1.042 nan 8.230 nan 0.000 0.483 447 G N 1.434 110.277 108.800 0.073 0.000 2.798 447 G HA2 0.174 4.135 3.960 0.002 0.000 0.200 447 G HA3 0.174 4.135 3.960 0.002 0.000 0.200 447 G C 0.892 175.810 174.900 0.029 0.000 1.092 447 G CA 0.807 45.926 45.100 0.031 0.000 0.800 447 G HN 1.164 nan 8.290 nan 0.000 0.566 448 S N -1.252 114.474 115.700 0.043 0.000 2.993 448 S HA 0.187 4.658 4.470 0.002 0.000 0.257 448 S C 0.027 174.662 174.600 0.058 0.000 0.997 448 S CA -0.471 57.754 58.200 0.042 0.000 1.191 448 S CB -0.521 62.692 63.200 0.021 0.000 1.143 448 S HN 0.115 nan 8.310 nan 0.000 0.655 449 C N 3.515 122.858 119.300 0.071 0.000 2.227 449 C HA 0.773 5.234 4.460 0.002 0.000 0.333 449 C C 0.787 175.824 174.990 0.078 0.000 1.145 449 C CA -0.714 58.342 59.018 0.063 0.000 1.643 449 C CB -1.121 26.670 27.740 0.086 0.000 2.185 449 C HN 0.582 nan 8.230 nan 0.000 0.497 471 R N 2.596 123.106 120.500 0.017 0.000 2.115 471 R HA 0.383 4.724 4.340 0.002 0.000 0.226 471 R C 2.174 178.448 176.300 -0.043 0.000 1.100 471 R CA 1.898 57.977 56.100 -0.036 0.000 0.980 471 R CB -1.001 29.188 30.300 -0.185 0.000 0.875 471 R HN 0.567 nan 8.270 nan 0.000 0.445 472 A N 1.220 124.030 122.820 -0.017 0.000 1.877 472 A HA -0.140 4.182 4.320 0.002 0.000 0.216 472 A C 2.155 179.823 177.584 0.139 0.000 1.186 472 A CA 1.829 53.881 52.037 0.026 0.000 0.620 472 A CB -0.835 18.163 19.000 -0.004 0.000 0.822 472 A HN 0.517 nan 8.150 nan 0.000 0.443 473 I N -4.205 116.470 120.570 0.175 0.000 2.439 473 I HA -0.159 4.013 4.170 0.002 0.000 0.251 473 I C 2.458 178.786 176.117 0.352 0.000 1.139 473 I CA 1.230 62.673 61.300 0.239 0.000 1.438 473 I CB -0.532 37.608 38.000 0.233 0.000 1.085 473 I HN 0.660 nan 8.210 nan 0.000 0.427 474 W N 1.808 123.230 121.300 0.203 0.000 2.381 474 W HA -0.213 4.448 4.660 0.002 0.000 0.301 474 W C 2.125 178.924 176.519 0.466 0.000 1.205 474 W CA 1.301 58.811 57.345 0.275 0.000 1.285 474 W CB -0.526 29.049 29.460 0.191 0.000 1.133 474 W HN 0.156 nan 8.180 nan 0.000 0.521 475 Y N 0.414 120.758 120.300 0.073 0.000 2.242 475 Y HA -0.276 4.275 4.550 0.002 0.000 0.291 475 Y C 2.939 178.872 175.900 0.055 0.000 1.137 475 Y CA 1.316 59.456 58.100 0.067 0.000 1.181 475 Y CB -0.384 38.181 38.460 0.174 0.000 0.989 475 Y HN -0.154 nan 8.280 nan 0.000 0.527 476 M N -1.677 118.058 119.600 0.225 0.000 2.159 476 M HA -0.275 4.206 4.480 0.002 0.000 0.263 476 M C 1.973 178.341 176.300 0.114 0.000 1.063 476 M CA 1.835 57.211 55.300 0.126 0.000 1.110 476 M CB -0.506 32.178 32.600 0.140 0.000 1.374 476 M HN 0.485 nan 8.290 nan 0.000 0.411 477 W N 0.891 122.175 121.300 -0.027 0.000 2.378 477 W HA -0.195 4.466 4.660 0.002 0.000 0.313 477 W C 1.988 178.425 176.519 -0.137 0.000 1.197 477 W CA 1.156 58.467 57.345 -0.056 0.000 1.304 477 W CB -0.326 29.121 29.460 -0.022 0.000 1.148 477 W HN 0.058 nan 8.180 nan 0.000 0.494 478 L N 1.098 122.279 121.223 -0.069 0.000 2.141 478 L HA 0.087 4.428 4.340 0.002 0.000 0.209 478 L C 2.428 179.263 176.870 -0.058 0.000 1.094 478 L CA 2.425 57.154 54.840 -0.184 0.000 0.763 478 L CB -1.304 40.506 42.059 -0.416 0.000 0.908 478 L HN 0.120 nan 8.230 nan 0.000 0.437 479 G N -1.175 107.603 108.800 -0.036 0.000 2.418 479 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 479 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 479 G C 1.615 176.391 174.900 -0.206 0.000 1.158 479 G CA 0.714 45.657 45.100 -0.262 0.000 0.771 479 G HN 0.574 nan 8.290 nan 0.000 0.545 480 A N 0.653 123.356 122.820 -0.195 0.000 1.902 480 A HA 0.013 4.334 4.320 0.002 0.000 0.217 480 A C 2.447 179.894 177.584 -0.228 0.000 1.181 480 A CA 1.931 53.859 52.037 -0.182 0.000 0.623 480 A CB -0.358 18.540 19.000 -0.171 0.000 0.818 480 A HN 0.267 nan 8.150 nan 0.000 0.443 481 R N -1.692 118.599 120.500 -0.350 0.000 2.081 481 R HA -0.119 4.223 4.340 0.002 0.000 0.235 481 R C 1.999 178.212 176.300 -0.144 0.000 1.131 481 R CA 1.693 57.632 56.100 -0.268 0.000 0.960 481 R CB -0.890 29.173 30.300 -0.394 0.000 0.856 481 R HN 0.725 nan 8.270 nan 0.000 0.436 482 Y N 0.608 120.643 120.300 -0.442 0.000 2.145 482 Y HA -0.167 4.385 4.550 0.002 0.000 0.286 482 Y C 1.625 177.392 175.900 -0.221 0.000 1.145 482 Y CA 1.625 59.302 58.100 -0.704 0.000 1.148 482 Y CB -0.260 37.635 38.460 -0.942 0.000 0.981 482 Y HN -0.016 nan 8.280 nan 0.000 0.507 483 L N 0.023 121.038 121.223 -0.346 0.000 2.131 483 L HA -0.196 4.145 4.340 0.002 0.000 0.210 483 L C 2.326 179.034 176.870 -0.270 0.000 1.092 483 L CA 1.638 56.284 54.840 -0.324 0.000 0.759 483 L CB -0.521 41.438 42.059 -0.166 0.000 0.903 483 L HN 0.307 nan 8.230 nan 0.000 0.435 484 E N -0.275 119.810 120.200 -0.190 0.000 2.051 484 E HA -0.257 4.094 4.350 0.002 0.000 0.192 484 E C 2.010 178.548 176.600 -0.104 0.000 0.991 484 E CA 1.409 57.724 56.400 -0.141 0.000 0.799 484 E CB -0.210 29.463 29.700 -0.046 0.000 0.748 484 E HN 0.343 nan 8.360 nan 0.000 0.449 485 F N 2.196 122.016 119.950 -0.216 0.000 2.126 485 F HA -0.228 4.300 4.527 0.002 0.000 0.299 485 F C 2.272 177.933 175.800 -0.231 0.000 1.096 485 F CA 1.908 59.824 58.000 -0.141 0.000 1.255 485 F CB -0.080 38.934 39.000 0.024 0.000 0.997 485 F HN -0.041 nan 8.300 nan 0.000 0.479 486 E N -0.044 119.850 120.200 -0.511 0.000 2.085 486 E HA -0.229 4.122 4.350 0.002 0.000 0.194 486 E C 2.151 178.546 176.600 -0.341 0.000 0.994 486 E CA 1.282 57.362 56.400 -0.534 0.000 0.801 486 E CB -0.325 29.004 29.700 -0.619 0.000 0.743 486 E HN 0.475 nan 8.360 nan 0.000 0.453 487 A N -0.015 122.676 122.820 -0.215 0.000 1.984 487 A HA 0.093 4.414 4.320 0.002 0.000 0.214 487 A C 1.829 179.515 177.584 0.170 0.000 1.173 487 A CA 0.591 52.624 52.037 -0.007 0.000 0.673 487 A CB 0.152 19.112 19.000 -0.066 0.000 0.830 487 A HN 0.303 nan 8.150 nan 0.000 0.453 488 L N -1.715 119.486 121.223 -0.037 0.000 3.086 488 L HA 0.219 4.560 4.340 0.002 0.000 0.274 488 L C 2.135 178.826 176.870 -0.299 0.000 1.184 488 L CA 0.380 55.155 54.840 -0.107 0.000 1.002 488 L CB 0.378 42.336 42.059 -0.168 0.000 1.383 488 L HN 0.399 nan 8.230 nan 0.000 0.582 489 G N 1.078 109.697 108.800 -0.302 0.000 2.471 489 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 489 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 489 G C 1.388 176.096 174.900 -0.320 0.000 1.125 489 G CA 0.745 45.600 45.100 -0.408 0.000 0.775 489 G HN 0.484 nan 8.290 nan 0.000 0.548 490 F N 0.766 120.537 119.950 -0.299 0.000 2.192 490 F HA -0.031 4.498 4.527 0.002 0.000 0.301 490 F C 2.137 177.825 175.800 -0.187 0.000 1.079 490 F CA 0.737 58.606 58.000 -0.218 0.000 1.303 490 F CB -0.578 38.292 39.000 -0.217 0.000 1.024 490 F HN 0.067 nan 8.300 nan 0.000 0.494 491 L N 0.592 121.144 121.223 -1.118 0.000 2.043 491 L HA -0.249 4.092 4.340 0.002 0.000 0.212 491 L C 2.374 179.248 176.870 0.008 0.000 1.075 491 L CA 1.674 56.115 54.840 -0.664 0.000 0.752 491 L CB -0.828 40.950 42.059 -0.468 0.000 0.891 491 L HN 0.266 nan 8.230 nan 0.000 0.432 492 N N -0.821 117.891 118.700 0.019 0.000 2.220 492 N HA -0.108 4.633 4.740 0.002 0.000 0.182 492 N C 1.810 177.305 175.510 -0.026 0.000 1.023 492 N CA 0.837 53.962 53.050 0.125 0.000 0.856 492 N CB -0.117 38.465 38.487 0.159 0.000 0.997 492 N HN 0.218 nan 8.380 nan 0.000 0.429 493 E N 0.975 121.149 120.200 -0.044 0.000 2.150 493 E HA -0.080 4.271 4.350 0.002 0.000 0.193 493 E C 0.201 176.638 176.600 -0.272 0.000 0.985 493 E CA 0.904 57.241 56.400 -0.105 0.000 0.814 493 E CB -0.127 29.580 29.700 0.011 0.000 0.752 493 E HN 0.333 nan 8.360 nan 0.000 0.466 494 D N -0.249 120.121 120.400 -0.051 0.000 2.368 494 D HA 0.017 4.659 4.640 0.002 0.000 0.218 494 D C -0.414 176.022 176.300 0.227 0.000 1.112 494 D CA -0.124 53.949 54.000 0.121 0.000 0.834 494 D CB 0.025 41.068 40.800 0.406 0.000 0.953 494 D HN 0.191 nan 8.370 nan 0.000 0.505 495 H N -1.356 117.903 119.070 0.315 0.000 2.756 495 H HA -0.174 4.383 4.556 0.002 0.000 0.315 495 H C 0.499 175.960 175.328 0.222 0.000 1.210 495 H CA 0.356 56.553 56.048 0.248 0.000 1.150 495 H CB -1.939 27.910 29.762 0.144 0.000 1.463 495 H HN 0.367 nan 8.280 nan 0.000 0.427 496 W N -0.424 120.897 121.300 0.037 0.000 2.392 496 W HA -0.019 4.642 4.660 0.002 0.000 0.279 496 W C 1.807 178.074 176.519 -0.419 0.000 1.225 496 W CA 1.140 58.363 57.345 -0.204 0.000 1.233 496 W CB -0.377 28.893 29.460 -0.317 0.000 1.122 496 W HN 0.313 nan 8.180 nan 0.000 0.561 497 F N 0.193 120.362 119.950 0.365 0.000 2.647 497 F HA 0.187 4.715 4.527 0.002 0.000 0.300 497 F C 1.361 177.301 175.800 0.233 0.000 1.106 497 F CA -0.436 57.724 58.000 0.268 0.000 1.313 497 F CB -0.799 38.357 39.000 0.260 0.000 1.007 497 F HN -0.366 nan 8.300 nan 0.000 0.536 498 S N -0.087 115.790 115.700 0.295 0.000 2.569 498 S HA 0.012 4.483 4.470 0.002 0.000 0.274 498 S C 1.509 176.180 174.600 0.119 0.000 1.353 498 S CA -0.551 57.766 58.200 0.195 0.000 1.023 498 S CB 0.998 64.264 63.200 0.110 0.000 0.876 498 S HN 0.502 nan 8.310 nan 0.000 0.540 499 R N 0.547 121.107 120.500 0.101 0.000 2.096 499 R HA -0.100 4.241 4.340 0.002 0.000 0.235 499 R C 2.340 178.613 176.300 -0.044 0.000 1.127 499 R CA 1.408 57.548 56.100 0.068 0.000 0.968 499 R CB -0.307 30.051 30.300 0.096 0.000 0.861 499 R HN 0.872 nan 8.270 nan 0.000 0.440 500 E N 0.416 120.570 120.200 -0.076 0.000 2.077 500 E HA -0.230 4.122 4.350 0.002 0.000 0.193 500 E C 1.270 177.672 176.600 -0.330 0.000 0.989 500 E CA 1.552 57.854 56.400 -0.163 0.000 0.800 500 E CB -0.112 29.516 29.700 -0.119 0.000 0.746 500 E HN 0.285 nan 8.360 nan 0.000 0.452 501 N N -0.340 118.197 118.700 -0.271 0.000 2.290 501 N HA -0.077 4.664 4.740 0.002 0.000 0.179 501 N C 1.640 176.875 175.510 -0.459 0.000 1.016 501 N CA 1.640 54.474 53.050 -0.359 0.000 0.871 501 N CB 0.098 38.420 38.487 -0.275 0.000 0.987 501 N HN 0.107 nan 8.380 nan 0.000 0.431 502 S N -2.121 113.407 115.700 -0.286 0.000 2.512 502 S HA 0.145 4.616 4.470 0.002 0.000 0.216 502 S C 0.505 175.130 174.600 0.042 0.000 1.006 502 S CA -0.100 58.046 58.200 -0.089 0.000 0.915 502 S CB -0.114 63.175 63.200 0.148 0.000 0.824 502 S HN 0.370 nan 8.310 nan 0.000 0.497 503 Y N 1.031 121.374 120.300 0.071 0.000 2.818 503 Y HA -0.355 4.197 4.550 0.002 0.000 0.487 503 Y C 2.153 178.102 175.900 0.083 0.000 1.146 503 Y CA 1.232 59.372 58.100 0.066 0.000 2.839 503 Y CB -2.007 36.489 38.460 0.060 0.000 0.893 503 Y HN 0.390 nan 8.280 nan 0.000 0.545 504 S N 0.124 115.981 115.700 0.261 0.000 2.486 504 S HA 0.293 4.764 4.470 0.002 0.000 0.220 504 S C 1.409 176.123 174.600 0.189 0.000 1.011 504 S CA 0.321 58.634 58.200 0.188 0.000 0.921 504 S CB -0.110 63.195 63.200 0.175 0.000 0.785 504 S HN 0.722 nan 8.310 nan 0.000 0.517 505 G N 1.114 110.057 108.800 0.238 0.000 2.606 505 G HA2 0.388 4.349 3.960 0.002 0.000 0.252 505 G HA3 0.388 4.349 3.960 0.002 0.000 0.252 505 G C 0.390 175.453 174.900 0.271 0.000 1.206 505 G CA 0.095 45.372 45.100 0.294 0.000 0.861 505 G HN 0.554 nan 8.290 nan 0.000 0.561 506 V N -2.556 117.560 119.914 0.338 0.000 3.261 506 V HA 0.338 4.459 4.120 0.002 0.000 0.330 506 V C 0.328 176.641 176.094 0.365 0.000 1.461 506 V CA -0.398 62.093 62.300 0.319 0.000 1.127 506 V CB 0.197 32.224 31.823 0.341 0.000 1.044 506 V HN 0.588 nan 8.190 nan 0.000 0.499 507 E N 2.007 122.456 120.200 0.415 0.000 2.417 507 E HA 0.348 4.700 4.350 0.002 0.000 0.261 507 E C 1.416 178.211 176.600 0.325 0.000 1.000 507 E CA 1.506 58.152 56.400 0.411 0.000 0.919 507 E CB 0.914 30.944 29.700 0.549 0.000 0.955 507 E HN 1.000 nan 8.360 nan 0.000 0.455 508 G N 5.239 114.215 108.800 0.293 0.000 2.205 508 G HA2 -0.298 3.663 3.960 0.002 0.000 0.261 508 G HA3 -0.298 3.663 3.960 0.002 0.000 0.261 508 G C 0.847 175.934 174.900 0.311 0.000 0.980 508 G CA 0.511 45.779 45.100 0.279 0.000 0.632 508 G HN 0.591 nan 8.290 nan 0.000 0.533 509 E N 0.612 120.955 120.200 0.237 0.000 2.047 509 E HA 0.298 4.649 4.350 0.002 0.000 0.191 509 E C 1.625 178.168 176.600 -0.095 0.000 0.987 509 E CA 1.586 58.054 56.400 0.113 0.000 0.799 509 E CB -0.415 29.344 29.700 0.099 0.000 0.752 509 E HN 1.916 nan 8.360 nan 0.000 0.449 510 G N 0.447 109.166 108.800 -0.134 0.000 2.697 510 G HA2 -0.173 3.788 3.960 0.002 0.000 0.686 510 G HA3 -0.173 3.788 3.960 0.002 0.000 0.686 510 G C 0.133 174.812 174.900 -0.368 0.000 1.179 510 G CA -0.157 44.598 45.100 -0.576 0.000 0.765 510 G HN 0.163 nan 8.290 nan 0.000 0.649 511 L N 1.336 122.478 121.223 -0.135 0.000 2.079 511 L HA -0.061 4.280 4.340 0.002 0.000 0.210 511 L C 2.812 179.668 176.870 -0.024 0.000 1.081 511 L CA 3.016 57.830 54.840 -0.044 0.000 0.752 511 L CB -0.524 41.543 42.059 0.013 0.000 0.896 511 L HN 0.935 nan 8.230 nan 0.000 0.433 512 H N -1.321 117.693 119.070 -0.093 0.000 2.561 512 H HA -0.045 4.512 4.556 0.002 0.000 0.278 512 H C 1.370 176.668 175.328 -0.050 0.000 1.014 512 H CA 1.046 57.027 56.048 -0.113 0.000 1.211 512 H CB -0.275 29.189 29.762 -0.497 0.000 1.365 512 H HN 0.464 nan 8.280 nan 0.000 0.594 513 K N 0.336 120.469 120.400 -0.445 0.000 2.367 513 K HA 0.221 4.542 4.320 0.002 0.000 0.195 513 K C 2.237 178.640 176.600 -0.329 0.000 1.060 513 K CA -0.096 56.027 56.287 -0.274 0.000 1.022 513 K CB 0.679 33.060 32.500 -0.198 0.000 0.894 513 K HN 0.149 nan 8.250 nan 0.000 0.540 514 L N 0.408 121.430 121.223 -0.335 0.000 2.083 514 L HA -0.119 4.222 4.340 0.002 0.000 0.209 514 L C 2.409 178.740 176.870 -0.897 0.000 1.083 514 L CA 1.580 56.154 54.840 -0.443 0.000 0.752 514 L CB -0.859 41.022 42.059 -0.296 0.000 0.899 514 L HN 0.300 nan 8.230 nan 0.000 0.433 515 G N -0.830 107.281 108.800 -1.149 0.000 2.421 515 G HA2 -0.279 3.682 3.960 0.002 0.000 0.216 515 G HA3 -0.279 3.682 3.960 0.002 0.000 0.216 515 G C 1.375 175.800 174.900 -0.791 0.000 1.171 515 G CA 0.555 45.015 45.100 -1.067 0.000 0.775 515 G HN 0.282 nan 8.290 nan 0.000 0.543 516 Y N 0.525 120.357 120.300 -0.780 0.000 2.207 516 Y HA -0.085 4.466 4.550 0.002 0.000 0.287 516 Y C 2.748 178.068 175.900 -0.966 0.000 1.156 516 Y CA 0.838 58.240 58.100 -1.164 0.000 1.182 516 Y CB -0.141 36.984 38.460 -2.225 0.000 0.979 516 Y HN 0.135 nan 8.280 nan 0.000 0.521 517 I N -0.466 119.761 120.570 -0.572 0.000 2.226 517 I HA -0.320 3.851 4.170 0.002 0.000 0.245 517 I C 2.087 177.993 176.117 -0.352 0.000 1.100 517 I CA 1.208 62.324 61.300 -0.306 0.000 1.374 517 I CB -0.406 37.490 38.000 -0.173 0.000 1.057 517 I HN 0.231 nan 8.210 nan 0.000 0.413 518 L N 0.140 121.085 121.223 -0.464 0.000 2.083 518 L HA -0.216 4.126 4.340 0.002 0.000 0.209 518 L C 2.752 179.293 176.870 -0.549 0.000 1.083 518 L CA 1.310 55.909 54.840 -0.402 0.000 0.752 518 L CB -0.669 41.225 42.059 -0.275 0.000 0.899 518 L HN 0.258 nan 8.230 nan 0.000 0.433 519 R N 0.273 120.190 120.500 -0.970 0.000 2.096 519 R HA -0.180 4.161 4.340 0.002 0.000 0.235 519 R C 1.840 177.748 176.300 -0.652 0.000 1.127 519 R CA 1.753 57.018 56.100 -1.393 0.000 0.968 519 R CB -0.069 29.283 30.300 -1.581 0.000 0.861 519 R HN 0.295 nan 8.270 nan 0.000 0.440 520 D N 0.446 120.610 120.400 -0.394 0.000 2.117 520 D HA -0.137 4.504 4.640 0.002 0.000 0.197 520 D C 1.886 178.105 176.300 -0.135 0.000 0.987 520 D CA 1.182 55.088 54.000 -0.157 0.000 0.829 520 D CB -0.121 40.681 40.800 0.003 0.000 0.961 520 D HN 0.302 nan 8.370 nan 0.000 0.460 521 I N 1.079 121.550 120.570 -0.165 0.000 2.208 521 I HA -0.294 3.877 4.170 0.002 0.000 0.245 521 I C 2.435 178.496 176.117 -0.094 0.000 1.097 521 I CA 1.314 62.545 61.300 -0.115 0.000 1.363 521 I CB -0.320 37.603 38.000 -0.129 0.000 1.051 521 I HN 0.016 nan 8.210 nan 0.000 0.413 522 S N 0.881 116.496 115.700 -0.141 0.000 2.419 522 S HA -0.201 4.270 4.470 0.002 0.000 0.235 522 S C 1.824 176.415 174.600 -0.016 0.000 1.019 522 S CA 1.032 59.203 58.200 -0.049 0.000 0.982 522 S CB -0.409 62.762 63.200 -0.047 0.000 0.789 522 S HN 0.455 nan 8.310 nan 0.000 0.490 523 K N 0.439 120.806 120.400 -0.054 0.000 2.366 523 K HA 0.252 4.573 4.320 0.002 0.000 0.198 523 K C 0.159 176.760 176.600 0.002 0.000 1.044 523 K CA 0.214 56.494 56.287 -0.013 0.000 0.973 523 K CB -0.193 32.295 32.500 -0.020 0.000 0.767 523 K HN 0.479 nan 8.250 nan 0.000 0.475 524 I N 3.380 123.946 120.570 -0.007 0.000 2.533 524 I HA 0.039 4.210 4.170 0.002 0.000 0.284 524 I C -2.262 173.863 176.117 0.013 0.000 1.109 524 I CA -2.285 59.015 61.300 -0.001 0.000 1.412 524 I CB 0.306 38.299 38.000 -0.011 0.000 1.396 524 I HN -0.224 nan 8.210 nan 0.000 0.543 525 P HA 0.194 nan 4.420 nan 0.000 0.266 525 P C 0.219 177.538 177.300 0.032 0.000 1.195 525 P CA 0.244 63.361 63.100 0.028 0.000 0.768 525 P CB 0.756 32.469 31.700 0.023 0.000 0.838 526 G N 0.828 109.657 108.800 0.048 0.000 2.351 526 G HA2 0.436 4.397 3.960 0.002 0.000 0.279 526 G HA3 0.436 4.397 3.960 0.002 0.000 0.279 526 G C -0.370 174.581 174.900 0.085 0.000 1.297 526 G CA -0.163 44.971 45.100 0.057 0.000 0.886 526 G HN 0.655 nan 8.290 nan 0.000 0.493 527 G N -0.461 108.401 108.800 0.104 0.000 2.531 527 G HA2 0.734 4.695 3.960 0.002 0.000 0.253 527 G HA3 0.734 4.695 3.960 0.002 0.000 0.253 527 G C 0.858 175.831 174.900 0.121 0.000 1.439 527 G CA 0.915 46.107 45.100 0.153 0.000 1.056 527 G HN 1.837 nan 8.290 nan 0.000 0.555 528 A N -1.052 121.806 122.820 0.064 0.000 2.366 528 A HA 0.551 4.872 4.320 0.002 0.000 0.250 528 A C 0.316 177.741 177.584 -0.266 0.000 1.099 528 A CA 0.060 51.937 52.037 -0.266 0.000 0.794 528 A CB 0.051 18.593 19.000 -0.763 0.000 1.056 528 A HN 0.506 nan 8.150 nan 0.000 0.499 529 M N 0.712 120.143 119.600 -0.283 0.000 2.157 529 M HA 0.369 4.851 4.480 0.002 0.000 0.354 529 M C -1.611 174.590 176.300 -0.165 0.000 1.170 529 M CA 0.299 55.532 55.300 -0.112 0.000 1.060 529 M CB 0.817 33.434 32.600 0.029 0.000 1.615 529 M HN 0.618 nan 8.290 nan 0.000 0.460 530 Y N 1.233 121.585 120.300 0.087 0.000 2.360 530 Y HA 0.644 5.196 4.550 0.002 0.000 0.337 530 Y C 0.126 176.182 175.900 0.260 0.000 1.039 530 Y CA -0.896 57.325 58.100 0.202 0.000 1.109 530 Y CB 1.756 40.344 38.460 0.213 0.000 1.201 530 Y HN 0.704 nan 8.280 nan 0.000 0.458 531 A N 2.507 125.643 122.820 0.526 0.000 3.370 531 A HA 0.336 4.657 4.320 0.002 0.000 0.295 531 A C -1.388 176.432 177.584 0.393 0.000 1.030 531 A CA -0.754 51.528 52.037 0.408 0.000 0.883 531 A CB -0.236 18.956 19.000 0.319 0.000 1.191 531 A HN 0.634 nan 8.150 nan 0.000 0.507 532 D N 1.124 121.729 120.400 0.342 0.000 2.308 532 D HA 0.271 4.913 4.640 0.002 0.000 0.251 532 D C -0.516 175.916 176.300 0.220 0.000 1.127 532 D CA 0.585 54.744 54.000 0.265 0.000 0.876 532 D CB 1.299 42.233 40.800 0.222 0.000 1.176 532 D HN 0.472 nan 8.370 nan 0.000 0.446 533 D N 0.295 120.810 120.400 0.192 0.000 2.304 533 D HA 0.184 4.825 4.640 0.002 0.000 0.250 533 D C -0.350 176.047 176.300 0.163 0.000 1.107 533 D CA 0.072 54.173 54.000 0.167 0.000 0.885 533 D CB 0.802 41.689 40.800 0.145 0.000 1.192 533 D HN 0.034 nan 8.370 nan 0.000 0.436 534 T N 1.876 116.552 114.554 0.203 0.000 2.845 534 T HA 0.496 4.847 4.350 0.002 0.000 0.288 534 T C -0.031 174.777 174.700 0.181 0.000 0.980 534 T CA -0.719 61.518 62.100 0.227 0.000 1.071 534 T CB 1.385 70.516 68.868 0.438 0.000 0.941 534 T HN 0.386 nan 8.240 nan 0.000 0.487 535 A N 2.524 125.412 122.820 0.112 0.000 2.438 535 A HA 0.538 4.859 4.320 0.002 0.000 0.280 535 A C 1.355 178.992 177.584 0.089 0.000 1.160 535 A CA 0.038 52.124 52.037 0.082 0.000 0.821 535 A CB -1.020 18.002 19.000 0.037 0.000 1.101 535 A HN 1.503 nan 8.150 nan 0.000 0.515 536 G N 2.640 111.508 108.800 0.114 0.000 2.372 536 G HA2 -0.263 3.698 3.960 0.002 0.000 0.297 536 G HA3 -0.263 3.698 3.960 0.002 0.000 0.297 536 G C 0.763 175.751 174.900 0.146 0.000 1.005 536 G CA 0.446 45.614 45.100 0.113 0.000 1.173 536 G HN 1.257 nan 8.290 nan 0.000 0.511 537 W N 0.497 121.817 121.300 0.033 0.000 2.290 537 W HA -0.229 4.432 4.660 0.002 0.000 0.323 537 W C 1.456 177.994 176.519 0.031 0.000 1.260 537 W CA 2.299 59.664 57.345 0.033 0.000 1.266 537 W CB -0.233 29.254 29.460 0.045 0.000 1.149 537 W HN 0.495 nan 8.180 nan 0.000 0.482 538 D N -0.408 120.150 120.400 0.264 0.000 2.182 538 D HA -0.175 4.466 4.640 0.002 0.000 0.201 538 D C 2.225 178.534 176.300 0.016 0.000 0.986 538 D CA 2.686 56.779 54.000 0.155 0.000 0.847 538 D CB -0.724 40.190 40.800 0.191 0.000 0.942 538 D HN 0.323 nan 8.370 nan 0.000 0.467 539 T N -1.955 112.603 114.554 0.006 0.000 3.085 539 T HA 0.003 4.354 4.350 0.002 0.000 0.263 539 T C 1.472 176.116 174.700 -0.094 0.000 1.127 539 T CA 0.294 62.382 62.100 -0.021 0.000 1.103 539 T CB 0.186 69.053 68.868 -0.003 0.000 0.921 539 T HN -0.087 nan 8.240 nan 0.000 0.510 540 R N 0.555 120.943 120.500 -0.186 0.000 2.362 540 R HA 0.376 4.717 4.340 0.002 0.000 0.227 540 R C 0.106 176.197 176.300 -0.348 0.000 0.905 540 R CA -0.363 55.579 56.100 -0.264 0.000 1.067 540 R CB -0.062 30.050 30.300 -0.312 0.000 1.078 540 R HN 0.399 nan 8.270 nan 0.000 0.516 541 I N 3.340 123.719 120.570 -0.317 0.000 2.436 541 I HA -0.014 4.157 4.170 0.002 0.000 0.289 541 I C 1.186 177.225 176.117 -0.130 0.000 1.083 541 I CA 0.351 61.508 61.300 -0.238 0.000 1.372 541 I CB 0.346 38.263 38.000 -0.139 0.000 1.408 541 I HN 0.044 nan 8.210 nan 0.000 0.516 542 T N 2.404 116.896 114.554 -0.105 0.000 2.862 542 T HA 0.297 4.648 4.350 0.002 0.000 0.276 542 T C 1.120 175.810 174.700 -0.016 0.000 0.974 542 T CA -0.663 61.397 62.100 -0.066 0.000 0.966 542 T CB 1.598 70.428 68.868 -0.064 0.000 1.072 542 T HN 0.556 nan 8.240 nan 0.000 0.538 543 E N 0.307 120.499 120.200 -0.013 0.000 2.118 543 E HA -0.174 4.177 4.350 0.002 0.000 0.195 543 E C 1.640 178.273 176.600 0.055 0.000 0.992 543 E CA 1.425 57.837 56.400 0.020 0.000 0.804 543 E CB -0.070 29.628 29.700 -0.002 0.000 0.741 543 E HN 0.628 nan 8.360 nan 0.000 0.458 544 D N 0.948 121.365 120.400 0.028 0.000 2.117 544 D HA -0.142 4.499 4.640 0.002 0.000 0.197 544 D C 1.518 177.891 176.300 0.121 0.000 0.987 544 D CA 0.911 54.943 54.000 0.053 0.000 0.829 544 D CB -0.207 40.598 40.800 0.010 0.000 0.961 544 D HN 0.127 nan 8.370 nan 0.000 0.460 545 D N 0.821 121.275 120.400 0.090 0.000 2.104 545 D HA -0.109 4.532 4.640 0.002 0.000 0.194 545 D C 2.438 178.850 176.300 0.186 0.000 0.994 545 D CA 0.428 54.507 54.000 0.132 0.000 0.830 545 D CB -0.391 40.448 40.800 0.064 0.000 0.959 545 D HN 0.239 nan 8.370 nan 0.000 0.452 546 L N 0.239 121.557 121.223 0.158 0.000 2.046 546 L HA -0.190 4.151 4.340 0.002 0.000 0.208 546 L C 2.576 179.538 176.870 0.154 0.000 1.077 546 L CA 1.119 56.072 54.840 0.189 0.000 0.747 546 L CB -0.574 41.591 42.059 0.176 0.000 0.896 546 L HN 0.236 nan 8.230 nan 0.000 0.432 547 H N 0.705 119.808 119.070 0.055 0.000 2.387 547 H HA -0.140 4.417 4.556 0.002 0.000 0.299 547 H C 1.848 177.196 175.328 0.033 0.000 1.090 547 H CA 2.018 58.073 56.048 0.012 0.000 1.332 547 H CB 0.118 29.893 29.762 0.022 0.000 1.386 547 H HN 0.476 nan 8.280 nan 0.000 0.516 548 N N 0.056 118.889 118.700 0.222 0.000 2.216 548 N HA -0.103 4.638 4.740 0.002 0.000 0.183 548 N C 1.778 177.483 175.510 0.326 0.000 1.017 548 N CA 0.778 54.000 53.050 0.286 0.000 0.861 548 N CB 0.100 38.805 38.487 0.364 0.000 0.986 548 N HN 0.475 nan 8.380 nan 0.000 0.428 549 E N 0.964 121.321 120.200 0.262 0.000 2.153 549 E HA -0.201 4.150 4.350 0.002 0.000 0.194 549 E C 1.607 178.134 176.600 -0.121 0.000 0.988 549 E CA 0.669 57.220 56.400 0.251 0.000 0.811 549 E CB 0.025 29.930 29.700 0.343 0.000 0.746 549 E HN 0.380 nan 8.360 nan 0.000 0.466 550 E N 1.315 121.197 120.200 -0.531 0.000 2.268 550 E HA -0.195 4.157 4.350 0.002 0.000 0.195 550 E C 1.383 177.501 176.600 -0.803 0.000 0.995 550 E CA 0.687 56.356 56.400 -1.219 0.000 0.836 550 E CB 0.123 29.245 29.700 -0.963 0.000 0.763 550 E HN 0.124 nan 8.360 nan 0.000 0.491 551 K N 0.346 120.449 120.400 -0.496 0.000 2.360 551 K HA -0.163 4.158 4.320 0.002 0.000 0.201 551 K C 1.962 178.147 176.600 -0.692 0.000 1.046 551 K CA 0.693 56.735 56.287 -0.408 0.000 0.940 551 K CB -0.144 32.343 32.500 -0.023 0.000 0.748 551 K HN 0.169 nan 8.250 nan 0.000 0.465 552 I N 2.064 121.878 120.570 -1.261 0.000 2.423 552 I HA -0.231 3.940 4.170 0.002 0.000 0.254 552 I C 1.751 177.484 176.117 -0.640 0.000 1.151 552 I CA 1.002 61.530 61.300 -1.286 0.000 1.421 552 I CB -0.193 36.784 38.000 -1.706 0.000 1.079 552 I HN 0.184 nan 8.210 nan 0.000 0.431 553 I N -1.539 118.716 120.570 -0.525 0.000 2.454 553 I HA -0.277 3.894 4.170 0.002 0.000 0.254 553 I C 2.041 177.973 176.117 -0.308 0.000 1.156 553 I CA 1.307 62.378 61.300 -0.382 0.000 1.433 553 I CB -0.942 36.872 38.000 -0.310 0.000 1.082 553 I HN 0.270 nan 8.210 nan 0.000 0.432 554 Q N 1.038 120.670 119.800 -0.280 0.000 2.234 554 Q HA -0.204 4.137 4.340 0.002 0.000 0.206 554 Q C 1.849 177.758 176.000 -0.152 0.000 0.980 554 Q CA 1.542 57.236 55.803 -0.182 0.000 0.869 554 Q CB -0.205 28.451 28.738 -0.136 0.000 0.912 554 Q HN 0.720 nan 8.270 nan 0.000 0.436 555 Q N -0.597 119.092 119.800 -0.185 0.000 2.360 555 Q HA 0.146 4.487 4.340 0.002 0.000 0.202 555 Q C 0.031 175.935 176.000 -0.160 0.000 0.915 555 Q CA -0.049 55.681 55.803 -0.123 0.000 0.943 555 Q CB 0.404 29.111 28.738 -0.051 0.000 1.064 555 Q HN 0.359 nan 8.270 nan 0.000 0.511 556 M N 0.571 120.027 119.600 -0.240 0.000 2.342 556 M HA 0.185 4.666 4.480 0.002 0.000 0.332 556 M C -0.406 175.804 176.300 -0.151 0.000 1.166 556 M CA -0.621 54.518 55.300 -0.267 0.000 1.086 556 M CB 0.957 33.247 32.600 -0.518 0.000 1.541 556 M HN -0.126 nan 8.290 nan 0.000 0.462 557 D N 2.246 122.595 120.400 -0.085 0.000 2.368 557 D HA 0.098 4.739 4.640 0.002 0.000 0.240 557 D C -1.603 174.667 176.300 -0.049 0.000 1.169 557 D CA -0.978 52.991 54.000 -0.051 0.000 0.906 557 D CB 0.538 41.322 40.800 -0.028 0.000 1.187 557 D HN 0.274 nan 8.370 nan 0.000 0.435 558 P HA -0.190 nan 4.420 nan 0.000 0.215 558 P C 1.207 178.490 177.300 -0.028 0.000 1.157 558 P CA 1.297 64.372 63.100 -0.042 0.000 0.874 558 P CB 0.072 31.752 31.700 -0.034 0.000 0.790 559 E N -0.519 119.674 120.200 -0.012 0.000 2.110 559 E HA -0.259 4.092 4.350 0.002 0.000 0.193 559 E C 2.036 178.658 176.600 0.036 0.000 0.988 559 E CA 1.513 57.913 56.400 0.000 0.000 0.804 559 E CB -1.497 28.197 29.700 -0.010 0.000 0.745 559 E HN 0.463 nan 8.360 nan 0.000 0.458 560 H N 0.990 120.003 119.070 -0.095 0.000 2.333 560 H HA 0.057 4.615 4.556 0.002 0.000 0.302 560 H C 2.545 177.808 175.328 -0.109 0.000 1.075 560 H CA 1.083 57.059 56.048 -0.120 0.000 1.348 560 H CB 0.176 29.835 29.762 -0.172 0.000 1.393 560 H HN 0.064 nan 8.280 nan 0.000 0.509 561 R N 0.792 121.205 120.500 -0.145 0.000 2.103 561 R HA -0.222 4.119 4.340 0.002 0.000 0.242 561 R C 2.552 178.789 176.300 -0.105 0.000 1.142 561 R CA 2.103 58.086 56.100 -0.195 0.000 0.960 561 R CB -0.237 29.969 30.300 -0.157 0.000 0.858 561 R HN 0.486 nan 8.270 nan 0.000 0.439 562 Q N 0.271 120.039 119.800 -0.055 0.000 2.061 562 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 562 Q C 2.151 178.140 176.000 -0.019 0.000 0.984 562 Q CA 1.903 57.687 55.803 -0.032 0.000 0.846 562 Q CB -0.060 28.668 28.738 -0.017 0.000 0.902 562 Q HN 0.451 nan 8.270 nan 0.000 0.421 563 L N -0.355 120.871 121.223 0.005 0.000 2.131 563 L HA -0.054 4.288 4.340 0.002 0.000 0.206 563 L C 2.531 179.390 176.870 -0.020 0.000 1.087 563 L CA 0.737 55.590 54.840 0.023 0.000 0.767 563 L CB -0.510 41.575 42.059 0.043 0.000 0.917 563 L HN 0.268 nan 8.230 nan 0.000 0.441 564 A N 0.031 122.833 122.820 -0.030 0.000 1.930 564 A HA -0.206 4.116 4.320 0.002 0.000 0.217 564 A C 2.108 179.699 177.584 0.012 0.000 1.175 564 A CA 1.582 53.582 52.037 -0.063 0.000 0.627 564 A CB -0.573 18.376 19.000 -0.084 0.000 0.815 564 A HN 0.380 nan 8.150 nan 0.000 0.443 565 N N 0.550 119.251 118.700 0.003 0.000 2.061 565 N HA -0.186 4.556 4.740 0.002 0.000 0.193 565 N C 1.925 177.413 175.510 -0.036 0.000 1.030 565 N CA 1.744 54.800 53.050 0.009 0.000 0.856 565 N CB -0.448 38.014 38.487 -0.042 0.000 1.023 565 N HN 0.425 nan 8.380 nan 0.000 0.424 566 A N 1.487 124.246 122.820 -0.102 0.000 1.883 566 A HA -0.124 4.197 4.320 0.002 0.000 0.217 566 A C 2.227 179.620 177.584 -0.318 0.000 1.186 566 A CA 1.066 52.972 52.037 -0.218 0.000 0.624 566 A CB -0.535 18.316 19.000 -0.249 0.000 0.822 566 A HN 0.225 nan 8.150 nan 0.000 0.444 567 I N -1.306 119.060 120.570 -0.341 0.000 2.127 567 I HA -0.237 3.934 4.170 0.002 0.000 0.241 567 I C 2.440 178.170 176.117 -0.644 0.000 1.075 567 I CA 1.519 62.487 61.300 -0.554 0.000 1.334 567 I CB -1.722 35.846 38.000 -0.719 0.000 1.040 567 I HN 0.352 nan 8.210 nan 0.000 0.405 568 F N 1.081 120.773 119.950 -0.431 0.000 2.102 568 F HA -0.241 4.287 4.527 0.002 0.000 0.298 568 F C 2.585 178.336 175.800 -0.082 0.000 1.105 568 F CA 1.562 59.430 58.000 -0.221 0.000 1.239 568 F CB -0.322 38.604 39.000 -0.123 0.000 0.991 568 F HN -0.036 nan 8.300 nan 0.000 0.474 569 K N 0.111 120.559 120.400 0.081 0.000 2.076 569 K HA 0.009 4.330 4.320 0.002 0.000 0.204 569 K C 1.830 178.427 176.600 -0.005 0.000 1.051 569 K CA 1.023 57.333 56.287 0.038 0.000 0.949 569 K CB -0.330 32.170 32.500 0.001 0.000 0.726 569 K HN 0.183 nan 8.250 nan 0.000 0.443 570 L N -0.406 120.765 121.223 -0.086 0.000 2.249 570 L HA 0.030 4.371 4.340 0.002 0.000 0.207 570 L C 2.025 178.859 176.870 -0.059 0.000 1.090 570 L CA 1.279 56.057 54.840 -0.104 0.000 0.802 570 L CB -0.201 41.726 42.059 -0.221 0.000 0.947 570 L HN 0.309 nan 8.230 nan 0.000 0.453 571 T N -5.498 109.019 114.554 -0.061 0.000 3.026 571 T HA 0.034 4.385 4.350 0.002 0.000 0.245 571 T C 1.703 176.545 174.700 0.236 0.000 1.004 571 T CA 0.085 62.212 62.100 0.044 0.000 1.069 571 T CB -0.189 68.674 68.868 -0.010 0.000 1.005 571 T HN -0.024 nan 8.240 nan 0.000 0.472 572 Y N 1.968 122.264 120.300 -0.007 0.000 2.301 572 Y HA 0.395 4.946 4.550 0.002 0.000 0.295 572 Y C 2.467 178.407 175.900 0.067 0.000 1.119 572 Y CA 0.249 58.370 58.100 0.035 0.000 1.162 572 Y CB -0.337 38.151 38.460 0.047 0.000 1.046 572 Y HN 0.357 nan 8.280 nan 0.000 0.538 573 Q N -0.598 119.346 119.800 0.239 0.000 2.282 573 Q HA 0.133 4.474 4.340 0.002 0.000 0.206 573 Q C -0.230 175.819 176.000 0.081 0.000 0.878 573 Q CA 0.163 56.052 55.803 0.144 0.000 0.944 573 Q CB 0.499 29.323 28.738 0.144 0.000 1.100 573 Q HN 0.223 nan 8.270 nan 0.000 0.509 574 N N 1.455 120.205 118.700 0.084 0.000 2.673 574 N HA 0.064 4.805 4.740 0.002 0.000 0.265 574 N C -1.426 174.131 175.510 0.079 0.000 1.709 574 N CA -0.082 53.003 53.050 0.059 0.000 0.792 574 N CB 0.922 39.432 38.487 0.039 0.000 1.286 574 N HN 0.199 nan 8.380 nan 0.000 0.506 575 K N -0.588 119.875 120.400 0.105 0.000 2.237 575 K HA 0.474 4.796 4.320 0.002 0.000 0.270 575 K C -0.194 176.521 176.600 0.192 0.000 1.015 575 K CA -0.373 56.009 56.287 0.158 0.000 0.949 575 K CB 1.401 34.026 32.500 0.208 0.000 0.976 575 K HN -0.232 nan 8.250 nan 0.000 0.472 576 V N 2.955 122.979 119.914 0.183 0.000 2.417 576 V HA 0.312 4.433 4.120 0.002 0.000 0.291 576 V C -0.579 175.642 176.094 0.211 0.000 1.024 576 V CA -0.896 61.515 62.300 0.185 0.000 0.861 576 V CB 1.533 33.423 31.823 0.111 0.000 0.985 576 V HN 0.634 nan 8.190 nan 0.000 0.436 577 V N 5.183 125.229 119.914 0.221 0.000 2.656 577 V HA 0.523 4.644 4.120 0.002 0.000 0.307 577 V C -0.237 175.895 176.094 0.064 0.000 1.051 577 V CA -1.072 61.324 62.300 0.159 0.000 0.893 577 V CB 2.166 34.077 31.823 0.147 0.000 0.999 577 V HN 0.954 nan 8.190 nan 0.000 0.426 578 K N 3.171 123.614 120.400 0.071 0.000 2.213 578 K HA 0.865 5.187 4.320 0.002 0.000 0.270 578 K C -1.230 175.341 176.600 -0.049 0.000 1.002 578 K CA -0.680 55.627 56.287 0.033 0.000 0.868 578 K CB 2.448 35.020 32.500 0.119 0.000 1.093 578 K HN 0.420 nan 8.250 nan 0.000 0.454 579 V N 2.266 122.098 119.914 -0.136 0.000 2.969 579 V HA 0.198 4.319 4.120 0.002 0.000 0.304 579 V C -1.598 174.395 176.094 -0.167 0.000 1.192 579 V CA -0.598 61.583 62.300 -0.199 0.000 0.962 579 V CB 2.440 34.003 31.823 -0.433 0.000 1.045 579 V HN 0.966 nan 8.190 nan 0.000 0.428 580 Q N 4.003 123.719 119.800 -0.141 0.000 2.214 580 Q HA 0.750 5.091 4.340 0.002 0.000 0.251 580 Q C -0.563 175.369 176.000 -0.113 0.000 0.936 580 Q CA -0.706 55.025 55.803 -0.121 0.000 0.894 580 Q CB 1.935 30.613 28.738 -0.099 0.000 1.252 580 Q HN 0.802 nan 8.270 nan 0.000 0.448 581 R N -0.030 120.410 120.500 -0.100 0.000 2.774 581 R HA 0.625 4.966 4.340 0.002 0.000 0.272 581 R C -2.928 173.326 176.300 -0.077 0.000 1.000 581 R CA -2.075 53.958 56.100 -0.112 0.000 0.906 581 R CB 0.327 30.530 30.300 -0.162 0.000 1.227 581 R HN 0.261 nan 8.270 nan 0.000 0.468 582 P HA 0.149 nan 4.420 nan 0.000 0.264 582 P C -0.929 176.353 177.300 -0.031 0.000 1.183 582 P CA 0.607 63.700 63.100 -0.012 0.000 0.763 582 P CB 0.642 32.344 31.700 0.004 0.000 0.807 583 T N 1.679 116.224 114.554 -0.015 0.000 2.991 583 T HA 0.496 4.847 4.350 0.002 0.000 0.303 583 T C -2.053 172.634 174.700 -0.022 0.000 1.015 583 T CA -1.397 60.685 62.100 -0.029 0.000 1.007 583 T CB 1.101 69.948 68.868 -0.034 0.000 1.034 583 T HN 0.033 nan 8.240 nan 0.000 0.446 584 P HA 0.194 nan 4.420 nan 0.000 0.241 584 P C 1.484 178.765 177.300 -0.031 0.000 1.191 584 P CA 1.144 64.229 63.100 -0.026 0.000 0.771 584 P CB 0.268 31.950 31.700 -0.029 0.000 0.929 585 T N -2.661 111.870 114.554 -0.039 0.000 3.031 585 T HA 0.459 4.810 4.350 0.002 0.000 0.254 585 T C 1.215 175.897 174.700 -0.029 0.000 1.060 585 T CA 1.390 63.465 62.100 -0.041 0.000 1.135 585 T CB -0.032 68.797 68.868 -0.065 0.000 0.896 585 T HN 0.203 nan 8.240 nan 0.000 0.472 586 G N -0.378 108.406 108.800 -0.026 0.000 2.483 586 G HA2 0.408 4.369 3.960 0.002 0.000 0.090 586 G HA3 0.408 4.369 3.960 0.002 0.000 0.090 586 G C -1.074 173.814 174.900 -0.020 0.000 0.984 586 G CA 0.445 45.535 45.100 -0.017 0.000 1.325 586 G HN 0.541 nan 8.290 nan 0.000 0.561 587 T N 0.846 115.386 114.554 -0.023 0.000 2.921 587 T HA 0.643 4.994 4.350 0.002 0.000 0.297 587 T C -0.758 173.898 174.700 -0.073 0.000 1.013 587 T CA 0.005 62.080 62.100 -0.042 0.000 0.990 587 T CB 1.877 70.721 68.868 -0.040 0.000 1.023 587 T HN 1.551 nan 8.240 nan 0.000 0.447 588 V N 0.731 120.584 119.914 -0.102 0.000 2.709 588 V HA 0.811 4.932 4.120 0.002 0.000 0.308 588 V C -0.675 175.266 176.094 -0.255 0.000 1.062 588 V CA -1.125 61.078 62.300 -0.161 0.000 0.901 588 V CB 1.970 33.768 31.823 -0.041 0.000 1.003 588 V HN 0.980 nan 8.190 nan 0.000 0.425 589 M N 3.275 122.579 119.600 -0.494 0.000 2.181 589 M HA 0.583 5.064 4.480 0.002 0.000 0.323 589 M C -1.371 174.725 176.300 -0.339 0.000 1.004 589 M CA -0.127 54.905 55.300 -0.447 0.000 0.941 589 M CB 1.145 33.401 32.600 -0.573 0.000 1.579 589 M HN 0.923 nan 8.290 nan 0.000 0.427 590 D N 4.636 124.951 120.400 -0.142 0.000 2.175 590 D HA 0.466 5.108 4.640 0.002 0.000 0.248 590 D C -0.808 175.445 176.300 -0.078 0.000 1.047 590 D CA -0.045 53.925 54.000 -0.051 0.000 0.883 590 D CB 1.521 42.437 40.800 0.193 0.000 1.180 590 D HN 0.486 nan 8.370 nan 0.000 0.438 591 I N 2.686 123.209 120.570 -0.079 0.000 2.330 591 I HA 0.352 4.523 4.170 0.002 0.000 0.289 591 I C -0.606 175.517 176.117 0.010 0.000 1.001 591 I CA -0.710 60.591 61.300 0.002 0.000 1.193 591 I CB 0.320 38.385 38.000 0.108 0.000 1.345 591 I HN 0.235 nan 8.210 nan 0.000 0.461 592 I N 3.391 123.989 120.570 0.046 0.000 2.892 592 I HA 0.805 4.977 4.170 0.002 0.000 0.306 592 I C -0.128 176.234 176.117 0.408 0.000 1.078 592 I CA -0.620 60.788 61.300 0.180 0.000 1.032 592 I CB 2.156 40.099 38.000 -0.095 0.000 1.229 592 I HN 0.471 nan 8.210 nan 0.000 0.435 593 S N 2.185 118.183 115.700 0.497 0.000 2.569 593 S HA 0.932 5.403 4.470 0.002 0.000 0.280 593 S C -0.724 173.974 174.600 0.164 0.000 1.111 593 S CA -0.854 57.579 58.200 0.389 0.000 0.887 593 S CB 2.271 65.681 63.200 0.351 0.000 1.095 593 S HN 0.991 nan 8.310 nan 0.000 0.476 594 R N 0.180 120.635 120.500 -0.075 0.000 2.663 594 R HA 0.485 4.826 4.340 0.002 0.000 0.267 594 R C -0.085 176.091 176.300 -0.206 0.000 1.038 594 R CA -0.700 55.161 56.100 -0.398 0.000 0.886 594 R CB 1.135 30.683 30.300 -1.254 0.000 1.249 594 R HN 0.592 nan 8.270 nan 0.000 0.463 595 K N 0.659 120.950 120.400 -0.182 0.000 2.078 595 K HA 0.042 4.364 4.320 0.002 0.000 0.203 595 K C 0.261 176.815 176.600 -0.076 0.000 1.043 595 K CA 1.196 57.434 56.287 -0.082 0.000 0.960 595 K CB -0.075 32.391 32.500 -0.055 0.000 0.761 595 K HN 0.701 nan 8.250 nan 0.000 0.448 596 D N 0.214 120.537 120.400 -0.129 0.000 2.539 596 D HA 0.155 4.796 4.640 0.002 0.000 0.280 596 D C -0.307 175.922 176.300 -0.117 0.000 1.208 596 D CA -0.436 53.508 54.000 -0.094 0.000 1.088 596 D CB 0.304 41.051 40.800 -0.090 0.000 1.149 596 D HN 0.027 nan 8.370 nan 0.000 0.596 597 Q N -2.801 116.951 119.800 -0.080 0.000 3.166 597 Q HA -0.194 4.147 4.340 0.002 0.000 0.025 597 Q C -0.935 175.061 176.000 -0.007 0.000 1.692 597 Q CA 0.124 55.900 55.803 -0.046 0.000 0.233 597 Q CB -0.360 28.366 28.738 -0.021 0.000 1.400 597 Q HN 0.635 nan 8.270 nan 0.000 0.320 598 R N 0.721 121.231 120.500 0.016 0.000 2.340 598 R HA 0.418 4.759 4.340 0.002 0.000 0.300 598 R C 0.114 176.448 176.300 0.057 0.000 1.069 598 R CA 0.832 56.942 56.100 0.016 0.000 0.984 598 R CB 0.948 31.289 30.300 0.069 0.000 1.003 598 R HN 0.595 nan 8.270 nan 0.000 0.459 599 G N 2.715 111.519 108.800 0.008 0.000 2.508 599 G HA2 0.061 4.022 3.960 0.002 0.000 0.301 599 G HA3 0.061 4.022 3.960 0.002 0.000 0.301 599 G C 0.323 175.268 174.900 0.074 0.000 0.965 599 G CA -0.435 44.715 45.100 0.083 0.000 1.339 599 G HN 0.796 nan 8.290 nan 0.000 0.455 600 S N 2.350 118.124 115.700 0.124 0.000 2.383 600 S HA -0.106 4.365 4.470 0.002 0.000 0.229 600 S C 2.204 176.880 174.600 0.126 0.000 1.030 600 S CA 1.283 59.556 58.200 0.123 0.000 1.002 600 S CB 0.102 63.382 63.200 0.134 0.000 0.829 600 S HN 0.708 nan 8.310 nan 0.000 0.467 601 G N 1.163 110.055 108.800 0.154 0.000 3.496 601 G HA2 0.297 4.258 3.960 0.002 0.000 0.273 601 G HA3 0.297 4.258 3.960 0.002 0.000 0.273 601 G C -0.183 174.802 174.900 0.143 0.000 1.279 601 G CA -0.346 44.866 45.100 0.188 0.000 1.041 601 G HN 0.384 nan 8.290 nan 0.000 0.539 602 Q N -0.109 119.750 119.800 0.098 0.000 2.342 602 Q HA 0.437 4.779 4.340 0.002 0.000 0.267 602 Q C -0.557 175.500 176.000 0.095 0.000 1.038 602 Q CA -0.865 54.986 55.803 0.079 0.000 0.832 602 Q CB 3.153 31.948 28.738 0.095 0.000 1.323 602 Q HN 0.015 nan 8.270 nan 0.000 0.448 603 V N 1.592 121.573 119.914 0.112 0.000 2.673 603 V HA 0.223 4.344 4.120 0.002 0.000 0.303 603 V C 1.284 177.476 176.094 0.163 0.000 1.046 603 V CA 1.661 64.050 62.300 0.149 0.000 1.126 603 V CB 0.485 32.419 31.823 0.186 0.000 0.934 603 V HN 1.152 nan 8.190 nan 0.000 0.487 604 G N 3.517 112.405 108.800 0.146 0.000 2.213 604 G HA2 -0.286 3.675 3.960 0.002 0.000 0.226 604 G HA3 -0.286 3.675 3.960 0.002 0.000 0.226 604 G C 0.813 175.772 174.900 0.099 0.000 0.992 604 G CA 0.412 45.584 45.100 0.121 0.000 0.632 604 G HN 0.673 nan 8.290 nan 0.000 0.511 605 T N -0.244 114.358 114.554 0.081 0.000 2.684 605 T HA -0.140 4.211 4.350 0.002 0.000 0.267 605 T C 1.778 176.538 174.700 0.099 0.000 1.036 605 T CA 1.982 64.117 62.100 0.058 0.000 1.148 605 T CB -0.268 68.642 68.868 0.071 0.000 0.863 605 T HN 0.570 nan 8.240 nan 0.000 0.436 606 Y N 1.578 121.892 120.300 0.022 0.000 2.114 606 Y HA -0.063 4.488 4.550 0.002 0.000 0.284 606 Y C 2.558 178.403 175.900 -0.092 0.000 1.143 606 Y CA 1.480 59.570 58.100 -0.016 0.000 1.135 606 Y CB -0.785 37.678 38.460 0.004 0.000 0.980 606 Y HN 0.187 nan 8.280 nan 0.000 0.499 607 G N 0.534 109.272 108.800 -0.104 0.000 2.446 607 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 607 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 607 G C 1.616 176.339 174.900 -0.296 0.000 1.168 607 G CA 1.339 46.261 45.100 -0.296 0.000 0.771 607 G HN 0.456 nan 8.290 nan 0.000 0.551 608 L N 0.315 121.546 121.223 0.013 0.000 2.093 608 L HA -0.049 4.292 4.340 0.002 0.000 0.208 608 L C 2.730 179.688 176.870 0.146 0.000 1.085 608 L CA 0.706 55.647 54.840 0.168 0.000 0.755 608 L CB -0.442 41.753 42.059 0.226 0.000 0.904 608 L HN 0.115 nan 8.230 nan 0.000 0.435 609 N N -0.278 118.443 118.700 0.035 0.000 2.084 609 N HA -0.143 4.598 4.740 0.002 0.000 0.190 609 N C 1.862 177.272 175.510 -0.166 0.000 1.030 609 N CA 1.884 54.976 53.050 0.070 0.000 0.849 609 N CB -0.559 37.891 38.487 -0.061 0.000 1.012 609 N HN 0.239 nan 8.380 nan 0.000 0.423 610 T N 0.925 115.192 114.554 -0.479 0.000 2.684 610 T HA -0.140 4.211 4.350 0.002 0.000 0.267 610 T C 1.694 176.207 174.700 -0.313 0.000 1.036 610 T CA 0.951 62.706 62.100 -0.577 0.000 1.148 610 T CB -0.532 67.697 68.868 -1.065 0.000 0.863 610 T HN 0.242 nan 8.240 nan 0.000 0.436 611 F N 1.988 121.702 119.950 -0.393 0.000 2.069 611 F HA -0.183 4.346 4.527 0.002 0.000 0.298 611 F C 2.484 178.272 175.800 -0.020 0.000 1.113 611 F CA 1.590 59.519 58.000 -0.118 0.000 1.214 611 F CB -0.753 38.166 39.000 -0.134 0.000 0.978 611 F HN 0.043 nan 8.300 nan 0.000 0.474 612 T N 0.176 114.867 114.554 0.228 0.000 2.867 612 T HA -0.161 4.190 4.350 0.002 0.000 0.268 612 T C 1.706 176.555 174.700 0.248 0.000 1.057 612 T CA 1.318 63.566 62.100 0.247 0.000 1.136 612 T CB -0.428 68.693 68.868 0.422 0.000 0.874 612 T HN 0.237 nan 8.240 nan 0.000 0.466 613 N N 1.102 119.946 118.700 0.239 0.000 2.142 613 N HA 0.045 4.786 4.740 0.002 0.000 0.186 613 N C 1.814 177.362 175.510 0.063 0.000 1.023 613 N CA 1.177 54.321 53.050 0.156 0.000 0.852 613 N CB -0.302 38.029 38.487 -0.260 0.000 0.998 613 N HN 0.368 nan 8.380 nan 0.000 0.424 614 M N 0.499 120.083 119.600 -0.027 0.000 2.082 614 M HA -0.186 4.295 4.480 0.002 0.000 0.258 614 M C 2.118 178.401 176.300 -0.028 0.000 1.069 614 M CA 1.647 56.937 55.300 -0.017 0.000 1.102 614 M CB -0.412 32.165 32.600 -0.038 0.000 1.336 614 M HN 0.276 nan 8.290 nan 0.000 0.404 615 E N 0.575 120.677 120.200 -0.163 0.000 2.058 615 E HA -0.224 4.127 4.350 0.002 0.000 0.194 615 E C 1.962 178.565 176.600 0.006 0.000 0.997 615 E CA 1.540 57.867 56.400 -0.122 0.000 0.801 615 E CB -0.043 29.506 29.700 -0.251 0.000 0.746 615 E HN 0.477 nan 8.360 nan 0.000 0.450 616 A N 1.014 123.869 122.820 0.058 0.000 1.908 616 A HA -0.221 4.100 4.320 0.002 0.000 0.218 616 A C 2.161 179.800 177.584 0.091 0.000 1.181 616 A CA 1.630 53.720 52.037 0.089 0.000 0.627 616 A CB -0.490 18.616 19.000 0.176 0.000 0.818 616 A HN 0.294 nan 8.150 nan 0.000 0.445 617 Q N -0.266 119.613 119.800 0.131 0.000 2.167 617 Q HA -0.015 4.327 4.340 0.002 0.000 0.202 617 Q C 2.147 178.257 176.000 0.184 0.000 0.970 617 Q CA 0.958 56.871 55.803 0.184 0.000 0.855 617 Q CB -0.549 28.309 28.738 0.199 0.000 0.911 617 Q HN 0.726 nan 8.270 nan 0.000 0.438 618 L N -0.247 121.064 121.223 0.145 0.000 2.046 618 L HA -0.162 4.180 4.340 0.002 0.000 0.208 618 L C 2.360 179.226 176.870 -0.007 0.000 1.077 618 L CA 0.801 55.744 54.840 0.172 0.000 0.747 618 L CB -0.500 41.680 42.059 0.202 0.000 0.896 618 L HN 0.040 nan 8.230 nan 0.000 0.432 619 V N -0.162 119.728 119.914 -0.040 0.000 2.295 619 V HA -0.321 3.800 4.120 0.002 0.000 0.246 619 V C 2.646 178.652 176.094 -0.146 0.000 1.049 619 V CA 1.992 64.214 62.300 -0.129 0.000 1.024 619 V CB -0.675 31.104 31.823 -0.074 0.000 0.648 619 V HN 0.458 nan 8.190 nan 0.000 0.447 620 R N -0.344 120.113 120.500 -0.071 0.000 2.091 620 R HA -0.207 4.134 4.340 0.002 0.000 0.238 620 R C 2.414 178.676 176.300 -0.064 0.000 1.136 620 R CA 1.834 57.853 56.100 -0.134 0.000 0.959 620 R CB -0.223 29.952 30.300 -0.209 0.000 0.856 620 R HN 0.602 nan 8.270 nan 0.000 0.437 621 Q N -0.217 119.663 119.800 0.133 0.000 2.084 621 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 621 Q C 2.246 178.202 176.000 -0.073 0.000 0.978 621 Q CA 1.927 57.862 55.803 0.219 0.000 0.844 621 Q CB -0.093 28.850 28.738 0.342 0.000 0.898 621 Q HN 0.442 nan 8.270 nan 0.000 0.426 622 M N 0.279 119.591 119.600 -0.479 0.000 2.080 622 M HA -0.236 4.245 4.480 0.002 0.000 0.260 622 M C 2.193 178.253 176.300 -0.401 0.000 1.068 622 M CA 1.540 56.350 55.300 -0.818 0.000 1.109 622 M CB -0.279 31.724 32.600 -0.994 0.000 1.342 622 M HN 0.236 nan 8.290 nan 0.000 0.405 623 E N -0.103 119.936 120.200 -0.268 0.000 2.051 623 E HA -0.171 4.180 4.350 0.002 0.000 0.192 623 E C 1.987 178.514 176.600 -0.123 0.000 0.991 623 E CA 1.420 57.712 56.400 -0.179 0.000 0.799 623 E CB -0.240 29.365 29.700 -0.158 0.000 0.748 623 E HN 0.546 nan 8.360 nan 0.000 0.449 624 G N 0.794 109.541 108.800 -0.090 0.000 2.469 624 G HA2 -0.291 3.671 3.960 0.002 0.000 0.219 624 G HA3 -0.291 3.671 3.960 0.002 0.000 0.219 624 G C 1.206 176.112 174.900 0.011 0.000 1.150 624 G CA 0.949 46.042 45.100 -0.012 0.000 0.763 624 G HN 0.353 nan 8.290 nan 0.000 0.561 625 E N -0.022 120.179 120.200 0.002 0.000 2.502 625 E HA 0.246 4.597 4.350 0.002 0.000 0.194 625 E C 1.784 178.377 176.600 -0.012 0.000 1.062 625 E CA 0.181 56.600 56.400 0.032 0.000 0.867 625 E CB -0.029 29.736 29.700 0.109 0.000 0.888 625 E HN 0.456 nan 8.360 nan 0.000 0.510 626 G N 0.660 109.426 108.800 -0.057 0.000 2.159 626 G HA2 -0.303 3.658 3.960 0.002 0.000 0.256 626 G HA3 -0.303 3.658 3.960 0.002 0.000 0.256 626 G C 1.033 175.882 174.900 -0.085 0.000 0.977 626 G CA 0.394 45.459 45.100 -0.058 0.000 0.652 626 G HN 0.246 nan 8.290 nan 0.000 0.531 627 V N 0.021 119.844 119.914 -0.152 0.000 2.453 627 V HA 0.198 4.320 4.120 0.002 0.000 0.247 627 V C 1.521 177.511 176.094 -0.173 0.000 1.048 627 V CA 1.728 63.914 62.300 -0.191 0.000 1.049 627 V CB -0.143 31.443 31.823 -0.395 0.000 0.672 627 V HN 0.412 nan 8.190 nan 0.000 0.457 628 L N 0.810 121.923 121.223 -0.185 0.000 2.322 628 L HA 0.518 4.859 4.340 0.002 0.000 0.281 628 L C 0.130 176.937 176.870 -0.105 0.000 1.014 628 L CA -0.190 54.565 54.840 -0.142 0.000 0.815 628 L CB 1.873 43.833 42.059 -0.165 0.000 1.247 628 L HN 0.223 nan 8.230 nan 0.000 0.421 629 T N -2.107 112.398 114.554 -0.081 0.000 2.949 629 T HA 0.290 4.641 4.350 0.002 0.000 0.287 629 T C 0.797 175.460 174.700 -0.062 0.000 1.034 629 T CA -0.841 61.219 62.100 -0.067 0.000 1.018 629 T CB 2.115 70.950 68.868 -0.056 0.000 1.135 629 T HN 0.594 nan 8.240 nan 0.000 0.532 630 K N 0.177 120.539 120.400 -0.063 0.000 2.063 630 K HA -0.122 4.199 4.320 0.002 0.000 0.208 630 K C 2.344 178.914 176.600 -0.050 0.000 1.048 630 K CA 1.524 57.774 56.287 -0.061 0.000 0.928 630 K CB -0.847 31.605 32.500 -0.079 0.000 0.713 630 K HN 0.704 nan 8.250 nan 0.000 0.442 631 A N 1.472 124.264 122.820 -0.047 0.000 1.933 631 A HA -0.190 4.131 4.320 0.002 0.000 0.218 631 A C 1.642 179.206 177.584 -0.033 0.000 1.175 631 A CA 1.947 53.962 52.037 -0.036 0.000 0.628 631 A CB -0.518 18.464 19.000 -0.030 0.000 0.814 631 A HN 0.394 nan 8.150 nan 0.000 0.444 632 D N 0.301 120.678 120.400 -0.039 0.000 2.104 632 D HA -0.137 4.504 4.640 0.002 0.000 0.194 632 D C 1.938 178.212 176.300 -0.042 0.000 0.994 632 D CA 1.222 55.199 54.000 -0.039 0.000 0.830 632 D CB -0.421 40.348 40.800 -0.052 0.000 0.959 632 D HN 0.469 nan 8.370 nan 0.000 0.452 633 L N 0.642 121.838 121.223 -0.045 0.000 2.131 633 L HA -0.127 4.214 4.340 0.002 0.000 0.210 633 L C 2.149 178.995 176.870 -0.040 0.000 1.092 633 L CA 1.075 55.890 54.840 -0.042 0.000 0.759 633 L CB -0.348 41.690 42.059 -0.035 0.000 0.903 633 L HN 0.004 nan 8.230 nan 0.000 0.435 634 E N -0.524 119.653 120.200 -0.039 0.000 2.358 634 E HA -0.077 4.274 4.350 0.002 0.000 0.195 634 E C 0.597 177.166 176.600 -0.052 0.000 1.010 634 E CA -0.156 56.220 56.400 -0.040 0.000 0.856 634 E CB 0.038 29.717 29.700 -0.034 0.000 0.795 634 E HN 0.251 nan 8.360 nan 0.000 0.504 635 N N 1.612 120.282 118.700 -0.050 0.000 2.431 635 N HA 0.000 4.741 4.740 0.002 0.000 0.265 635 N C -2.059 173.375 175.510 -0.127 0.000 1.184 635 N CA -1.699 51.317 53.050 -0.057 0.000 0.943 635 N CB 1.072 39.548 38.487 -0.018 0.000 1.080 635 N HN -0.152 nan 8.380 nan 0.000 0.477 636 P HA 0.005 nan 4.420 nan 0.000 0.237 636 P C -0.353 176.588 177.300 -0.599 0.000 1.178 636 P CA 1.094 63.919 63.100 -0.458 0.000 0.766 636 P CB 0.169 31.496 31.700 -0.622 0.000 0.876 637 H N -1.432 117.635 119.070 -0.006 0.000 2.562 637 H HA 0.220 4.777 4.556 0.002 0.000 0.249 637 H C 0.162 175.488 175.328 -0.003 0.000 1.195 637 H CA -1.125 54.921 56.048 -0.002 0.000 0.938 637 H CB -0.059 29.701 29.762 -0.003 0.000 1.891 637 H HN 0.058 nan 8.280 nan 0.000 0.595 638 L N 2.013 123.260 121.223 0.040 0.000 2.540 638 L HA 0.037 4.378 4.340 0.002 0.000 0.276 638 L C -0.100 176.792 176.870 0.036 0.000 1.212 638 L CA 0.176 55.031 54.840 0.026 0.000 0.893 638 L CB 0.304 42.359 42.059 -0.006 0.000 1.138 638 L HN 0.179 nan 8.230 nan 0.000 0.491 639 L N 5.784 127.026 121.223 0.032 0.000 2.397 639 L HA 0.182 4.523 4.340 0.002 0.000 0.271 639 L C 1.296 178.181 176.870 0.025 0.000 1.148 639 L CA -0.143 54.717 54.840 0.032 0.000 0.825 639 L CB 0.579 42.655 42.059 0.027 0.000 1.117 639 L HN 0.716 nan 8.230 nan 0.000 0.456 640 E N 1.841 122.061 120.200 0.033 0.000 2.216 640 E HA -0.168 4.183 4.350 0.002 0.000 0.192 640 E C 1.708 178.329 176.600 0.035 0.000 0.988 640 E CA 0.454 56.876 56.400 0.037 0.000 0.834 640 E CB 0.196 29.927 29.700 0.051 0.000 0.772 640 E HN 0.513 nan 8.360 nan 0.000 0.479 641 K N 2.176 122.597 120.400 0.034 0.000 2.032 641 K HA -0.286 4.035 4.320 0.002 0.000 0.218 641 K C 2.185 178.807 176.600 0.037 0.000 1.054 641 K CA 2.450 58.758 56.287 0.035 0.000 0.941 641 K CB -0.107 32.411 32.500 0.030 0.000 0.720 641 K HN 0.028 nan 8.250 nan 0.000 0.449 642 K N 0.081 120.499 120.400 0.029 0.000 2.211 642 K HA -0.116 4.205 4.320 0.002 0.000 0.203 642 K C 2.048 178.679 176.600 0.051 0.000 1.050 642 K CA 1.631 57.939 56.287 0.036 0.000 0.945 642 K CB -0.241 32.269 32.500 0.016 0.000 0.732 642 K HN 0.225 nan 8.250 nan 0.000 0.451 643 I N 1.986 122.570 120.570 0.024 0.000 2.193 643 I HA -0.202 3.969 4.170 0.002 0.000 0.240 643 I C 2.223 178.373 176.117 0.055 0.000 1.084 643 I CA 1.448 62.758 61.300 0.018 0.000 1.365 643 I CB -0.618 37.373 38.000 -0.015 0.000 1.064 643 I HN 0.172 nan 8.210 nan 0.000 0.410 644 T N -0.075 114.505 114.554 0.043 0.000 2.699 644 T HA -0.297 4.054 4.350 0.002 0.000 0.268 644 T C 1.833 176.549 174.700 0.028 0.000 1.036 644 T CA 1.867 63.990 62.100 0.038 0.000 1.147 644 T CB -0.291 68.618 68.868 0.068 0.000 0.862 644 T HN 0.285 nan 8.240 nan 0.000 0.446 645 Q N -0.176 119.656 119.800 0.053 0.000 2.084 645 Q HA -0.126 4.216 4.340 0.002 0.000 0.202 645 Q C 1.902 177.929 176.000 0.043 0.000 0.978 645 Q CA 1.783 57.614 55.803 0.047 0.000 0.844 645 Q CB -0.630 28.142 28.738 0.056 0.000 0.898 645 Q HN 0.727 nan 8.270 nan 0.000 0.426 646 W N 0.094 121.327 121.300 -0.113 0.000 2.355 646 W HA -0.133 4.529 4.660 0.002 0.000 0.309 646 W C 1.549 177.922 176.519 -0.243 0.000 1.206 646 W CA 1.681 58.940 57.345 -0.143 0.000 1.284 646 W CB -0.249 29.131 29.460 -0.134 0.000 1.145 646 W HN 0.220 nan 8.180 nan 0.000 0.502 647 L N 0.243 121.400 121.223 -0.110 0.000 2.017 647 L HA -0.222 4.119 4.340 0.002 0.000 0.208 647 L C 2.391 178.906 176.870 -0.591 0.000 1.073 647 L CA 1.844 56.276 54.840 -0.680 0.000 0.745 647 L CB -0.884 40.581 42.059 -0.991 0.000 0.894 647 L HN 0.026 nan 8.230 nan 0.000 0.432 648 E N -0.744 119.323 120.200 -0.222 0.000 2.152 648 E HA -0.163 4.188 4.350 0.002 0.000 0.192 648 E C 2.084 178.658 176.600 -0.043 0.000 0.983 648 E CA 1.686 58.098 56.400 0.019 0.000 0.818 648 E CB 0.015 29.762 29.700 0.079 0.000 0.758 648 E HN 0.608 nan 8.360 nan 0.000 0.467 649 T N -1.663 112.802 114.554 -0.148 0.000 3.044 649 T HA 0.106 4.457 4.350 0.002 0.000 0.255 649 T C 1.654 176.191 174.700 -0.271 0.000 1.073 649 T CA 0.317 62.320 62.100 -0.161 0.000 1.125 649 T CB 0.192 68.985 68.868 -0.125 0.000 0.908 649 T HN -0.050 nan 8.240 nan 0.000 0.480 650 K N 0.083 120.186 120.400 -0.494 0.000 2.502 650 K HA 0.370 4.691 4.320 0.002 0.000 0.211 650 K C 2.338 178.498 176.600 -0.733 0.000 1.259 650 K CA 0.275 56.164 56.287 -0.664 0.000 0.983 650 K CB 0.267 32.154 32.500 -1.023 0.000 1.054 650 K HN 0.267 nan 8.250 nan 0.000 0.572 651 G N 1.556 109.912 108.800 -0.740 0.000 2.491 651 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 651 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 651 G C 1.483 176.289 174.900 -0.156 0.000 1.180 651 G CA 1.169 45.880 45.100 -0.648 0.000 0.774 651 G HN 0.054 nan 8.290 nan 0.000 0.562 652 V N 0.629 120.529 119.914 -0.024 0.000 2.343 652 V HA -0.148 3.973 4.120 0.002 0.000 0.247 652 V C 2.736 178.654 176.094 -0.293 0.000 1.051 652 V CA 2.049 64.213 62.300 -0.227 0.000 1.036 652 V CB -0.302 31.280 31.823 -0.402 0.000 0.654 652 V HN 0.393 nan 8.190 nan 0.000 0.451 653 E N 0.499 120.554 120.200 -0.242 0.000 2.070 653 E HA -0.245 4.106 4.350 0.002 0.000 0.197 653 E C 2.424 178.937 176.600 -0.144 0.000 1.004 653 E CA 1.368 57.655 56.400 -0.188 0.000 0.805 653 E CB -0.094 29.495 29.700 -0.185 0.000 0.744 653 E HN 0.412 nan 8.360 nan 0.000 0.451 654 R N 0.136 120.531 120.500 -0.175 0.000 2.115 654 R HA -0.010 4.332 4.340 0.002 0.000 0.226 654 R C 2.620 178.927 176.300 0.011 0.000 1.100 654 R CA 0.359 56.415 56.100 -0.074 0.000 0.980 654 R CB -0.789 29.464 30.300 -0.078 0.000 0.875 654 R HN 0.306 nan 8.270 nan 0.000 0.445 655 L N 0.806 122.043 121.223 0.022 0.000 2.083 655 L HA -0.143 4.198 4.340 0.002 0.000 0.209 655 L C 2.174 179.102 176.870 0.097 0.000 1.083 655 L CA 1.396 56.301 54.840 0.108 0.000 0.752 655 L CB -0.362 41.811 42.059 0.190 0.000 0.899 655 L HN 0.136 nan 8.230 nan 0.000 0.433 656 K N 0.010 120.431 120.400 0.035 0.000 2.360 656 K HA -0.116 4.205 4.320 0.002 0.000 0.201 656 K C 1.802 178.415 176.600 0.022 0.000 1.046 656 K CA 0.782 57.101 56.287 0.052 0.000 0.945 656 K CB -0.041 32.465 32.500 0.009 0.000 0.750 656 K HN 0.298 nan 8.250 nan 0.000 0.464 657 R N 0.015 120.517 120.500 0.003 0.000 2.319 657 R HA 0.165 4.506 4.340 0.002 0.000 0.204 657 R C 0.306 176.588 176.300 -0.030 0.000 0.954 657 R CA 0.274 56.363 56.100 -0.019 0.000 1.066 657 R CB 0.129 30.415 30.300 -0.024 0.000 0.991 657 R HN 0.118 nan 8.270 nan 0.000 0.486 658 M N -0.510 119.086 119.600 -0.007 0.000 2.591 658 M HA 0.502 4.983 4.480 0.002 0.000 0.306 658 M C -1.104 175.169 176.300 -0.046 0.000 1.190 658 M CA -0.929 54.358 55.300 -0.022 0.000 0.889 658 M CB 2.508 35.128 32.600 0.033 0.000 1.728 658 M HN -0.158 nan 8.290 nan 0.000 0.458 659 A N 3.208 125.941 122.820 -0.144 0.000 2.311 659 A HA 0.861 5.182 4.320 0.002 0.000 0.306 659 A C -1.037 176.515 177.584 -0.053 0.000 1.189 659 A CA -0.537 51.384 52.037 -0.193 0.000 0.791 659 A CB 0.586 19.220 19.000 -0.611 0.000 1.172 659 A HN 0.843 nan 8.150 nan 0.000 0.481 660 I N 1.865 122.539 120.570 0.174 0.000 2.478 660 I HA 0.358 4.529 4.170 0.002 0.000 0.287 660 I C -0.371 175.903 176.117 0.262 0.000 1.042 660 I CA -0.255 61.172 61.300 0.213 0.000 1.067 660 I CB 2.494 40.544 38.000 0.083 0.000 1.233 660 I HN 0.497 nan 8.210 nan 0.000 0.431 661 S N 4.396 120.261 115.700 0.276 0.000 2.745 661 S HA 0.644 5.115 4.470 0.002 0.000 0.283 661 S C 0.553 175.179 174.600 0.044 0.000 1.170 661 S CA -0.142 58.208 58.200 0.249 0.000 1.119 661 S CB 1.496 64.913 63.200 0.361 0.000 1.035 661 S HN 1.138 nan 8.310 nan 0.000 0.483 662 G N 4.228 112.824 108.800 -0.340 0.000 2.622 662 G HA2 -0.389 3.572 3.960 0.002 0.000 0.307 662 G HA3 -0.389 3.572 3.960 0.002 0.000 0.307 662 G C 0.538 175.106 174.900 -0.553 0.000 1.226 662 G CA 0.838 45.677 45.100 -0.434 0.000 0.997 662 G HN 0.749 nan 8.290 nan 0.000 0.551 663 D N 1.172 121.193 120.400 -0.632 0.000 2.363 663 D HA 0.143 4.784 4.640 0.002 0.000 0.226 663 D C 0.458 176.530 176.300 -0.379 0.000 1.020 663 D CA 0.983 54.418 54.000 -0.942 0.000 0.892 663 D CB -0.016 40.336 40.800 -0.746 0.000 0.900 663 D HN 0.319 nan 8.370 nan 0.000 0.531 664 D N 0.341 120.653 120.400 -0.146 0.000 2.232 664 D HA 0.279 4.920 4.640 0.002 0.000 0.242 664 D C -0.544 175.898 176.300 0.236 0.000 1.093 664 D CA -0.531 53.515 54.000 0.077 0.000 0.845 664 D CB 1.268 42.109 40.800 0.069 0.000 1.124 664 D HN 0.313 nan 8.370 nan 0.000 0.467 665 C N 1.468 120.925 119.300 0.262 0.000 2.898 665 C HA 0.875 5.336 4.460 0.002 0.000 0.304 665 C C -0.853 174.227 174.990 0.151 0.000 1.237 665 C CA -0.770 58.375 59.018 0.212 0.000 1.529 665 C CB 0.934 28.753 27.740 0.131 0.000 2.021 665 C HN 0.313 nan 8.230 nan 0.000 0.474 666 V N 2.261 122.148 119.914 -0.045 0.000 2.588 666 V HA 0.771 4.892 4.120 0.002 0.000 0.304 666 V C -0.609 175.454 176.094 -0.052 0.000 1.042 666 V CA -0.300 61.953 62.300 -0.080 0.000 0.877 666 V CB 1.738 33.369 31.823 -0.320 0.000 0.996 666 V HN 0.910 nan 8.190 nan 0.000 0.425 667 V N 4.245 124.161 119.914 0.003 0.000 2.623 667 V HA 0.487 4.609 4.120 0.002 0.000 0.304 667 V C -0.329 175.693 176.094 -0.120 0.000 1.054 667 V CA -0.906 61.344 62.300 -0.083 0.000 0.882 667 V CB 2.032 33.762 31.823 -0.154 0.000 1.002 667 V HN 0.844 nan 8.190 nan 0.000 0.424 668 K N 6.801 127.133 120.400 -0.114 0.000 2.423 668 K HA 0.438 4.759 4.320 0.002 0.000 0.234 668 K C -2.508 174.030 176.600 -0.105 0.000 1.051 668 K CA -1.780 54.463 56.287 -0.073 0.000 1.021 668 K CB 1.462 33.943 32.500 -0.032 0.000 1.474 668 K HN 0.434 nan 8.250 nan 0.000 0.474 669 P HA 0.010 nan 4.420 nan 0.000 0.275 669 P C 0.966 178.268 177.300 0.003 0.000 1.266 669 P CA -0.239 62.776 63.100 -0.141 0.000 0.793 669 P CB 0.566 32.100 31.700 -0.277 0.000 1.074 670 I N -2.303 118.299 120.570 0.054 0.000 2.614 670 I HA -0.066 4.105 4.170 0.002 0.000 0.258 670 I C 0.163 176.327 176.117 0.079 0.000 1.189 670 I CA 1.029 62.368 61.300 0.065 0.000 1.462 670 I CB -0.677 37.368 38.000 0.076 0.000 1.092 670 I HN 0.255 nan 8.210 nan 0.000 0.442 671 D N -1.533 118.927 120.400 0.100 0.000 2.838 671 D HA 0.174 4.815 4.640 0.002 0.000 0.334 671 D C -0.506 175.892 176.300 0.163 0.000 1.315 671 D CA -0.607 53.464 54.000 0.119 0.000 0.917 671 D CB 0.134 40.994 40.800 0.100 0.000 1.435 671 D HN -0.141 nan 8.370 nan 0.000 0.517 672 D N -0.999 119.507 120.400 0.176 0.000 2.342 672 D HA 0.113 4.754 4.640 0.002 0.000 0.221 672 D C 1.236 177.632 176.300 0.160 0.000 1.101 672 D CA 0.067 54.205 54.000 0.230 0.000 0.837 672 D CB 0.217 41.175 40.800 0.262 0.000 0.938 672 D HN 0.276 nan 8.370 nan 0.000 0.508 673 R N -0.096 120.475 120.500 0.119 0.000 2.127 673 R HA -0.129 4.212 4.340 0.002 0.000 0.238 673 R C 1.946 178.271 176.300 0.041 0.000 1.134 673 R CA 0.614 56.756 56.100 0.070 0.000 0.975 673 R CB -0.374 29.958 30.300 0.054 0.000 0.865 673 R HN 0.146 nan 8.270 nan 0.000 0.447 674 F N 1.684 121.562 119.950 -0.119 0.000 2.111 674 F HA -0.363 4.165 4.527 0.002 0.000 0.300 674 F C 2.307 177.900 175.800 -0.344 0.000 1.088 674 F CA 1.687 59.540 58.000 -0.244 0.000 1.243 674 F CB -0.326 38.468 39.000 -0.343 0.000 0.996 674 F HN 0.051 nan 8.300 nan 0.000 0.483 675 A N -0.308 122.406 122.820 -0.176 0.000 1.917 675 A HA -0.306 4.015 4.320 0.002 0.000 0.219 675 A C 1.850 179.366 177.584 -0.113 0.000 1.182 675 A CA 2.189 54.137 52.037 -0.149 0.000 0.633 675 A CB -0.905 18.168 19.000 0.121 0.000 0.819 675 A HN 0.523 nan 8.150 nan 0.000 0.448 676 N N -0.913 117.743 118.700 -0.074 0.000 2.235 676 N HA 0.305 5.046 4.740 0.002 0.000 0.209 676 N C -0.036 175.437 175.510 -0.062 0.000 1.122 676 N CA 0.591 53.620 53.050 -0.035 0.000 0.845 676 N CB 0.068 38.557 38.487 0.004 0.000 1.004 676 N HN 0.320 nan 8.380 nan 0.000 0.499 677 A N 0.721 123.438 122.820 -0.171 0.000 2.807 677 A HA 0.364 4.685 4.320 0.002 0.000 0.307 677 A C 0.418 177.881 177.584 -0.201 0.000 1.532 677 A CA -0.166 51.759 52.037 -0.187 0.000 1.215 677 A CB -0.490 18.354 19.000 -0.260 0.000 1.127 677 A HN 0.392 nan 8.150 nan 0.000 0.543 678 L N 1.784 122.992 121.223 -0.024 0.000 2.966 678 L HA 0.172 4.513 4.340 0.002 0.000 0.262 678 L C 1.647 178.616 176.870 0.164 0.000 1.165 678 L CA 0.108 54.962 54.840 0.023 0.000 0.978 678 L CB 0.014 42.127 42.059 0.089 0.000 1.337 678 L HN 0.650 nan 8.230 nan 0.000 0.563 679 L N 0.420 121.772 121.223 0.215 0.000 2.017 679 L HA -0.166 4.175 4.340 0.002 0.000 0.208 679 L C 2.842 179.775 176.870 0.104 0.000 1.073 679 L CA 1.731 56.719 54.840 0.247 0.000 0.745 679 L CB -0.556 41.554 42.059 0.084 0.000 0.894 679 L HN 0.322 nan 8.230 nan 0.000 0.432 680 A N -0.329 122.494 122.820 0.005 0.000 1.897 680 A HA -0.175 4.146 4.320 0.002 0.000 0.215 680 A C 2.195 179.751 177.584 -0.047 0.000 1.181 680 A CA 1.298 53.315 52.037 -0.032 0.000 0.620 680 A CB -0.686 18.273 19.000 -0.068 0.000 0.821 680 A HN 0.288 nan 8.150 nan 0.000 0.443 681 L N 0.732 121.912 121.223 -0.073 0.000 1.990 681 L HA -0.244 4.097 4.340 0.002 0.000 0.213 681 L C 1.945 178.754 176.870 -0.101 0.000 1.072 681 L CA 2.604 57.393 54.840 -0.085 0.000 0.755 681 L CB -0.810 41.178 42.059 -0.118 0.000 0.889 681 L HN 0.520 nan 8.230 nan 0.000 0.432 682 N N -1.056 117.561 118.700 -0.139 0.000 2.142 682 N HA -0.213 4.529 4.740 0.002 0.000 0.186 682 N C 1.461 176.911 175.510 -0.101 0.000 1.023 682 N CA 1.246 54.182 53.050 -0.190 0.000 0.852 682 N CB -0.173 38.076 38.487 -0.397 0.000 0.998 682 N HN 0.438 nan 8.380 nan 0.000 0.424 683 D N 0.473 120.850 120.400 -0.037 0.000 2.178 683 D HA -0.023 4.618 4.640 0.002 0.000 0.202 683 D C 1.653 177.926 176.300 -0.045 0.000 0.974 683 D CA 0.850 54.840 54.000 -0.018 0.000 0.841 683 D CB 0.121 40.928 40.800 0.011 0.000 0.953 683 D HN 0.189 nan 8.370 nan 0.000 0.478 684 M N -1.162 118.403 119.600 -0.058 0.000 2.630 684 M HA 0.103 4.584 4.480 0.002 0.000 0.254 684 M C 1.474 177.707 176.300 -0.111 0.000 1.092 684 M CA 1.101 56.357 55.300 -0.072 0.000 1.087 684 M CB 0.309 32.871 32.600 -0.063 0.000 1.453 684 M HN 0.288 nan 8.290 nan 0.000 0.509 685 G N 0.226 108.957 108.800 -0.115 0.000 2.176 685 G HA2 -0.188 3.773 3.960 0.002 0.000 0.232 685 G HA3 -0.188 3.773 3.960 0.002 0.000 0.232 685 G C 0.148 174.948 174.900 -0.167 0.000 0.986 685 G CA -0.269 44.747 45.100 -0.139 0.000 0.643 685 G HN 0.301 nan 8.290 nan 0.000 0.522 686 K N 1.575 121.882 120.400 -0.155 0.000 2.751 686 K HA 0.460 4.781 4.320 0.002 0.000 0.252 686 K C 0.646 177.214 176.600 -0.054 0.000 1.277 686 K CA -0.247 55.971 56.287 -0.115 0.000 1.226 686 K CB 0.578 33.045 32.500 -0.055 0.000 1.658 686 K HN 0.296 nan 8.250 nan 0.000 0.303 687 V N 2.020 121.885 119.914 -0.082 0.000 2.572 687 V HA 0.069 4.190 4.120 0.002 0.000 0.291 687 V C 0.987 177.058 176.094 -0.038 0.000 1.039 687 V CA -0.321 61.919 62.300 -0.100 0.000 1.055 687 V CB 0.243 31.991 31.823 -0.124 0.000 0.969 687 V HN 0.423 nan 8.190 nan 0.000 0.482 688 R N 3.216 123.688 120.500 -0.048 0.000 2.594 688 R HA 0.251 4.592 4.340 0.002 0.000 0.272 688 R C 0.164 176.469 176.300 0.008 0.000 1.074 688 R CA -0.422 55.682 56.100 0.008 0.000 1.105 688 R CB 0.610 30.911 30.300 0.002 0.000 1.008 688 R HN 0.589 nan 8.270 nan 0.000 0.472 689 K N 1.895 122.323 120.400 0.047 0.000 2.298 689 K HA -0.061 4.260 4.320 0.002 0.000 0.280 689 K C -0.588 176.032 176.600 0.033 0.000 1.032 689 K CA -0.065 56.247 56.287 0.043 0.000 0.958 689 K CB 0.551 33.092 32.500 0.068 0.000 0.978 689 K HN 0.550 nan 8.250 nan 0.000 0.472 690 D N 1.693 122.105 120.400 0.019 0.000 2.708 690 D HA -0.242 4.400 4.640 0.002 0.000 0.236 690 D C -0.675 175.631 176.300 0.010 0.000 1.146 690 D CA 1.161 55.172 54.000 0.017 0.000 0.662 690 D CB -0.983 39.835 40.800 0.030 0.000 1.059 690 D HN 0.534 nan 8.370 nan 0.000 0.428 691 I N -0.808 119.758 120.570 -0.006 0.000 2.743 691 I HA 0.272 4.444 4.170 0.002 0.000 0.292 691 I C -2.336 173.756 176.117 -0.041 0.000 1.343 691 I CA -1.959 59.332 61.300 -0.015 0.000 1.038 691 I CB 2.075 40.071 38.000 -0.008 0.000 1.311 691 I HN -0.333 nan 8.210 nan 0.000 0.426 692 P HA 0.058 nan 4.420 nan 0.000 0.265 692 P C 0.086 177.315 177.300 -0.119 0.000 1.187 692 P CA 0.115 63.186 63.100 -0.048 0.000 0.766 692 P CB 0.620 32.321 31.700 0.002 0.000 0.820 693 Q N 1.425 121.083 119.800 -0.237 0.000 2.152 693 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 693 Q C 0.443 176.030 176.000 -0.687 0.000 0.985 693 Q CA 1.770 57.244 55.803 -0.549 0.000 0.863 693 Q CB -0.144 28.130 28.738 -0.774 0.000 0.904 693 Q HN 0.617 nan 8.270 nan 0.000 0.422 694 W N 0.405 121.690 121.300 -0.025 0.000 3.132 694 W HA 0.267 4.928 4.660 0.002 0.000 0.364 694 W C 0.125 176.626 176.519 -0.029 0.000 1.129 694 W CA -0.875 56.450 57.345 -0.033 0.000 1.815 694 W CB 0.546 29.987 29.460 -0.031 0.000 1.099 694 W HN 0.088 nan 8.180 nan 0.000 0.605 695 Q N 2.397 122.262 119.800 0.108 0.000 2.296 695 Q HA 0.152 4.493 4.340 0.002 0.000 0.262 695 Q C -2.109 173.920 176.000 0.048 0.000 0.981 695 Q CA -2.102 53.743 55.803 0.070 0.000 0.905 695 Q CB 1.028 29.786 28.738 0.033 0.000 1.186 695 Q HN -0.197 nan 8.270 nan 0.000 0.399 696 P HA -0.028 nan 4.420 nan 0.000 0.267 696 P C -1.001 176.323 177.300 0.041 0.000 1.200 696 P CA 0.138 63.262 63.100 0.041 0.000 0.772 696 P CB 0.770 32.499 31.700 0.049 0.000 0.855 697 S N 2.297 118.030 115.700 0.055 0.000 2.562 697 S HA 0.076 4.548 4.470 0.002 0.000 0.281 697 S C 0.333 175.022 174.600 0.149 0.000 1.333 697 S CA -0.286 57.983 58.200 0.115 0.000 1.052 697 S CB 0.154 63.471 63.200 0.194 0.000 0.884 697 S HN 0.341 nan 8.310 nan 0.000 0.506 698 K N 2.322 122.717 120.400 -0.008 0.000 2.248 698 K HA 0.354 4.676 4.320 0.002 0.000 0.281 698 K C 0.196 176.494 176.600 -0.504 0.000 1.054 698 K CA -0.289 55.861 56.287 -0.227 0.000 0.903 698 K CB 0.659 32.954 32.500 -0.341 0.000 1.077 698 K HN 0.749 nan 8.250 nan 0.000 0.474 699 G N 3.402 111.820 108.800 -0.637 0.000 2.461 699 G HA2 0.385 4.346 3.960 0.002 0.000 0.329 699 G HA3 0.385 4.346 3.960 0.002 0.000 0.329 699 G C -1.072 173.254 174.900 -0.956 0.000 1.170 699 G CA -0.735 43.719 45.100 -1.077 0.000 0.935 699 G HN 0.579 nan 8.290 nan 0.000 0.492 700 W N 0.233 121.225 121.300 -0.513 0.000 2.478 700 W HA 0.342 5.003 4.660 0.002 0.000 0.318 700 W C 0.304 176.579 176.519 -0.406 0.000 1.062 700 W CA -0.521 56.613 57.345 -0.351 0.000 1.210 700 W CB 1.369 30.720 29.460 -0.181 0.000 1.325 700 W HN 0.635 nan 8.180 nan 0.000 0.496 701 H N 0.515 119.642 119.070 0.095 0.000 2.553 701 H HA 0.075 4.632 4.556 0.002 0.000 0.265 701 H C -0.356 175.027 175.328 0.093 0.000 0.964 701 H CA 0.755 56.841 56.048 0.064 0.000 1.156 701 H CB 0.794 30.571 29.762 0.024 0.000 1.411 701 H HN 0.264 nan 8.280 nan 0.000 0.558 702 D N 1.387 121.892 120.400 0.176 0.000 2.381 702 D HA -0.012 4.629 4.640 0.002 0.000 0.235 702 D C 1.195 177.488 176.300 -0.011 0.000 1.068 702 D CA -0.480 53.543 54.000 0.037 0.000 0.832 702 D CB 1.070 41.842 40.800 -0.047 0.000 1.101 702 D HN 0.414 nan 8.370 nan 0.000 0.515 703 W N 2.789 124.097 121.300 0.012 0.000 2.421 703 W HA -0.141 4.520 4.660 0.002 0.000 0.270 703 W C 0.752 177.239 176.519 -0.054 0.000 1.233 703 W CA 0.329 57.654 57.345 -0.035 0.000 1.226 703 W CB -0.499 28.935 29.460 -0.044 0.000 1.121 703 W HN 0.371 nan 8.180 nan 0.000 0.579 704 Q N 0.471 119.814 119.800 -0.762 0.000 2.436 704 Q HA -0.113 4.228 4.340 0.002 0.000 0.209 704 Q C 2.103 177.863 176.000 -0.401 0.000 0.965 704 Q CA 0.931 56.302 55.803 -0.720 0.000 0.910 704 Q CB -0.010 28.175 28.738 -0.922 0.000 0.980 704 Q HN 0.306 nan 8.270 nan 0.000 0.491 705 Q N -0.429 119.156 119.800 -0.359 0.000 2.384 705 Q HA 0.095 4.436 4.340 0.002 0.000 0.207 705 Q C 0.151 175.676 176.000 -0.790 0.000 0.904 705 Q CA 0.173 55.696 55.803 -0.467 0.000 0.933 705 Q CB 0.727 29.283 28.738 -0.303 0.000 1.077 705 Q HN 0.127 nan 8.270 nan 0.000 0.522 706 V N 5.481 125.046 119.914 -0.581 0.000 2.479 706 V HA 0.079 4.201 4.120 0.002 0.000 0.281 706 V C -1.987 173.903 176.094 -0.340 0.000 1.031 706 V CA -0.923 60.990 62.300 -0.645 0.000 1.038 706 V CB 0.367 32.078 31.823 -0.186 0.000 0.981 706 V HN 0.097 nan 8.190 nan 0.000 0.478 707 P HA 0.364 nan 4.420 nan 0.000 0.280 707 P C -1.060 176.359 177.300 0.198 0.000 1.244 707 P CA -0.192 62.859 63.100 -0.082 0.000 0.784 707 P CB 0.794 32.426 31.700 -0.113 0.000 0.913 708 F N 3.927 123.940 119.950 0.105 0.000 2.623 708 F HA 0.218 4.746 4.527 0.002 0.000 0.323 708 F C -0.561 175.358 175.800 0.199 0.000 1.158 708 F CA -0.821 57.278 58.000 0.164 0.000 1.030 708 F CB 0.706 39.833 39.000 0.210 0.000 1.280 708 F HN 0.542 nan 8.300 nan 0.000 0.474 709 C N 4.188 123.300 119.300 -0.314 0.000 4.167 709 C HA -0.136 4.325 4.460 0.002 0.000 0.302 709 C C 1.339 176.381 174.990 0.086 0.000 1.384 709 C CA 1.096 59.963 59.018 -0.253 0.000 2.041 709 C CB -3.117 24.249 27.740 -0.623 0.000 1.303 709 C HN 1.222 nan 8.230 nan 0.000 0.718 710 S N -2.697 113.035 115.700 0.053 0.000 3.127 710 S HA -0.219 4.252 4.470 0.002 0.000 0.281 710 S C 0.016 174.494 174.600 -0.203 0.000 1.293 710 S CA 1.973 60.159 58.200 -0.022 0.000 1.156 710 S CB -0.853 62.337 63.200 -0.017 0.000 1.389 710 S HN 0.973 nan 8.310 nan 0.000 0.672 711 H N 0.122 119.115 119.070 -0.127 0.000 2.855 711 H HA 0.763 5.320 4.556 0.002 0.000 0.363 711 H C 0.420 175.495 175.328 -0.422 0.000 1.185 711 H CA -0.398 55.427 56.048 -0.373 0.000 1.174 711 H CB 0.954 30.348 29.762 -0.614 0.000 1.857 711 H HN 0.458 nan 8.280 nan 0.000 0.565 712 H N -0.621 118.154 119.070 -0.492 0.000 2.869 712 H HA 0.524 5.081 4.556 0.002 0.000 0.342 712 H C -1.406 173.357 175.328 -0.942 0.000 1.250 712 H CA -1.038 54.682 56.048 -0.547 0.000 1.217 712 H CB 1.269 30.807 29.762 -0.372 0.000 1.917 712 H HN 0.402 nan 8.280 nan 0.000 0.586 713 F N 0.186 120.068 119.950 -0.114 0.000 2.561 713 F HA 0.342 4.871 4.527 0.002 0.000 0.313 713 F C -0.055 175.565 175.800 -0.300 0.000 1.126 713 F CA -0.724 57.202 58.000 -0.124 0.000 0.918 713 F CB 1.922 40.975 39.000 0.089 0.000 1.199 713 F HN 0.416 nan 8.300 nan 0.000 0.444 714 H N 1.162 120.260 119.070 0.047 0.000 2.492 714 H HA 0.273 4.830 4.556 0.002 0.000 0.345 714 H C -0.918 174.396 175.328 -0.024 0.000 1.136 714 H CA -0.697 55.303 56.048 -0.079 0.000 1.202 714 H CB 2.511 32.201 29.762 -0.120 0.000 1.524 714 H HN 0.655 nan 8.280 nan 0.000 0.506 715 E N 3.351 123.619 120.200 0.114 0.000 2.167 715 E HA 0.303 4.654 4.350 0.002 0.000 0.284 715 E C -0.859 175.801 176.600 0.101 0.000 1.016 715 E CA -0.500 56.003 56.400 0.172 0.000 0.817 715 E CB 0.587 30.456 29.700 0.281 0.000 1.080 715 E HN 0.383 nan 8.360 nan 0.000 0.397 716 L N 4.971 126.243 121.223 0.082 0.000 2.325 716 L HA 0.469 4.810 4.340 0.002 0.000 0.278 716 L C -0.276 176.657 176.870 0.106 0.000 1.023 716 L CA -1.184 53.699 54.840 0.072 0.000 0.811 716 L CB 1.437 43.531 42.059 0.057 0.000 1.249 716 L HN 0.492 nan 8.230 nan 0.000 0.431 717 I N 2.674 123.302 120.570 0.096 0.000 2.336 717 I HA 0.363 4.534 4.170 0.002 0.000 0.292 717 I C 0.260 176.436 176.117 0.098 0.000 0.991 717 I CA -0.338 61.022 61.300 0.100 0.000 1.227 717 I CB 1.424 39.474 38.000 0.084 0.000 1.366 717 I HN 0.624 nan 8.210 nan 0.000 0.466 718 M N 4.839 124.503 119.600 0.107 0.000 2.247 718 M HA 0.268 4.750 4.480 0.002 0.000 0.326 718 M C 1.425 177.768 176.300 0.072 0.000 1.134 718 M CA -0.365 54.992 55.300 0.095 0.000 1.136 718 M CB 1.026 33.695 32.600 0.114 0.000 1.454 718 M HN 0.422 nan 8.290 nan 0.000 0.467 719 K N 0.772 121.205 120.400 0.054 0.000 2.160 719 K HA -0.199 4.122 4.320 0.002 0.000 0.206 719 K C 0.913 177.540 176.600 0.044 0.000 1.047 719 K CA 1.825 58.139 56.287 0.044 0.000 0.930 719 K CB -0.287 32.231 32.500 0.030 0.000 0.720 719 K HN 0.718 nan 8.250 nan 0.000 0.450 720 D N -1.238 119.192 120.400 0.049 0.000 2.340 720 D HA 0.032 4.673 4.640 0.002 0.000 0.220 720 D C 1.060 177.395 176.300 0.058 0.000 1.039 720 D CA 0.728 54.757 54.000 0.049 0.000 0.866 720 D CB 0.354 41.182 40.800 0.048 0.000 0.913 720 D HN 0.284 nan 8.370 nan 0.000 0.523 721 G N -0.008 108.832 108.800 0.066 0.000 2.213 721 G HA2 -0.302 3.659 3.960 0.002 0.000 0.236 721 G HA3 -0.302 3.659 3.960 0.002 0.000 0.236 721 G C 0.403 175.357 174.900 0.089 0.000 0.991 721 G CA -0.147 44.996 45.100 0.072 0.000 0.629 721 G HN 0.447 nan 8.290 nan 0.000 0.517 722 R N 0.622 121.182 120.500 0.100 0.000 2.679 722 R HA 0.540 4.882 4.340 0.002 0.000 0.269 722 R C 0.177 176.567 176.300 0.149 0.000 1.076 722 R CA 0.170 56.345 56.100 0.125 0.000 1.160 722 R CB 0.513 30.893 30.300 0.133 0.000 1.054 722 R HN 0.223 nan 8.270 nan 0.000 0.507 723 K N 1.853 122.361 120.400 0.179 0.000 2.203 723 K HA 0.477 4.798 4.320 0.002 0.000 0.251 723 K C -0.713 176.045 176.600 0.264 0.000 0.944 723 K CA -0.595 55.813 56.287 0.201 0.000 0.829 723 K CB 1.531 34.152 32.500 0.202 0.000 1.125 723 K HN 0.262 nan 8.250 nan 0.000 0.430 724 L N 1.734 123.093 121.223 0.227 0.000 2.370 724 L HA 0.535 4.876 4.340 0.002 0.000 0.266 724 L C -0.944 175.959 176.870 0.054 0.000 1.002 724 L CA -1.284 53.699 54.840 0.239 0.000 0.818 724 L CB 2.209 44.364 42.059 0.160 0.000 1.325 724 L HN 0.264 nan 8.230 nan 0.000 0.418 725 V N 3.006 122.785 119.914 -0.225 0.000 2.409 725 V HA 0.528 4.649 4.120 0.002 0.000 0.291 725 V C -0.251 175.722 176.094 -0.201 0.000 1.020 725 V CA -0.662 61.415 62.300 -0.373 0.000 0.848 725 V CB 1.890 33.189 31.823 -0.874 0.000 0.990 725 V HN 0.499 nan 8.190 nan 0.000 0.430 726 V N 3.776 123.652 119.914 -0.063 0.000 2.769 726 V HA 0.802 4.923 4.120 0.002 0.000 0.312 726 V C -2.702 173.464 176.094 0.120 0.000 1.061 726 V CA -2.676 59.594 62.300 -0.051 0.000 0.931 726 V CB 2.271 33.764 31.823 -0.551 0.000 1.010 726 V HN 0.649 nan 8.190 nan 0.000 0.433 727 P HA 0.441 nan 4.420 nan 0.000 0.278 727 P C -0.758 176.621 177.300 0.132 0.000 1.238 727 P CA -0.115 63.008 63.100 0.037 0.000 0.794 727 P CB 1.473 33.185 31.700 0.020 0.000 0.955 728 C N 3.620 122.851 119.300 -0.115 0.000 3.239 728 C HA 0.821 5.282 4.460 0.002 0.000 0.317 728 C C -1.071 173.603 174.990 -0.526 0.000 1.310 728 C CA -0.320 58.635 59.018 -0.106 0.000 1.371 728 C CB 1.635 29.323 27.740 -0.088 0.000 1.714 728 C HN 0.928 nan 8.230 nan 0.000 0.473 729 R N 2.285 122.587 120.500 -0.330 0.000 2.733 729 R HA 0.588 4.930 4.340 0.002 0.000 0.272 729 R C -3.290 172.951 176.300 -0.099 0.000 1.029 729 R CA -1.321 54.621 56.100 -0.263 0.000 0.888 729 R CB 0.494 30.525 30.300 -0.448 0.000 1.251 729 R HN 0.376 nan 8.270 nan 0.000 0.464 730 P HA -0.071 nan 4.420 nan 0.000 0.262 730 P C -0.071 177.146 177.300 -0.138 0.000 1.182 730 P CA 0.243 63.319 63.100 -0.039 0.000 0.761 730 P CB 0.696 32.378 31.700 -0.030 0.000 0.795 731 Q N 2.310 122.026 119.800 -0.140 0.000 2.170 731 Q HA -0.219 4.122 4.340 0.002 0.000 0.203 731 Q C 0.860 176.698 176.000 -0.269 0.000 0.976 731 Q CA 1.526 57.173 55.803 -0.259 0.000 0.858 731 Q CB -0.057 28.552 28.738 -0.214 0.000 0.907 731 Q HN 0.426 nan 8.270 nan 0.000 0.433 732 D N 0.407 120.731 120.400 -0.128 0.000 2.182 732 D HA -0.169 4.473 4.640 0.002 0.000 0.201 732 D C 1.402 177.629 176.300 -0.123 0.000 0.986 732 D CA 1.105 55.054 54.000 -0.085 0.000 0.847 732 D CB -0.045 40.758 40.800 0.004 0.000 0.942 732 D HN 0.435 nan 8.370 nan 0.000 0.467 733 E N -0.016 120.104 120.200 -0.133 0.000 2.106 733 E HA -0.066 4.285 4.350 0.002 0.000 0.192 733 E C 2.285 178.801 176.600 -0.139 0.000 0.984 733 E CA 0.373 56.703 56.400 -0.118 0.000 0.806 733 E CB 0.031 29.659 29.700 -0.121 0.000 0.750 733 E HN 0.257 nan 8.360 nan 0.000 0.458 734 L N 0.475 121.556 121.223 -0.236 0.000 2.044 734 L HA -0.137 4.204 4.340 0.002 0.000 0.205 734 L C 2.405 179.226 176.870 -0.082 0.000 1.075 734 L CA 0.905 55.618 54.840 -0.213 0.000 0.747 734 L CB -0.260 41.471 42.059 -0.547 0.000 0.903 734 L HN 0.135 nan 8.230 nan 0.000 0.435 735 I N -0.227 120.168 120.570 -0.291 0.000 2.252 735 I HA -0.188 3.983 4.170 0.002 0.000 0.245 735 I C 2.616 178.644 176.117 -0.149 0.000 1.102 735 I CA 1.354 62.497 61.300 -0.261 0.000 1.385 735 I CB -0.842 36.741 38.000 -0.695 0.000 1.064 735 I HN 0.281 nan 8.210 nan 0.000 0.414 736 G N 0.735 109.454 108.800 -0.134 0.000 2.442 736 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 736 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 736 G C 1.752 176.598 174.900 -0.090 0.000 1.141 736 G CA 0.831 45.882 45.100 -0.081 0.000 0.763 736 G HN 0.193 nan 8.290 nan 0.000 0.554 737 R N 1.141 121.584 120.500 -0.095 0.000 2.062 737 R HA 0.191 4.533 4.340 0.002 0.000 0.229 737 R C 2.745 178.800 176.300 -0.408 0.000 1.128 737 R CA 1.697 57.731 56.100 -0.110 0.000 0.960 737 R CB -1.017 29.299 30.300 0.027 0.000 0.855 737 R HN 0.206 nan 8.270 nan 0.000 0.432 738 A N 0.409 122.856 122.820 -0.622 0.000 2.019 738 A HA -0.103 4.218 4.320 0.002 0.000 0.219 738 A C 1.945 179.150 177.584 -0.631 0.000 1.164 738 A CA 1.392 52.690 52.037 -1.231 0.000 0.644 738 A CB -0.397 18.166 19.000 -0.727 0.000 0.805 738 A HN 0.348 nan 8.150 nan 0.000 0.449 739 R N -0.944 119.370 120.500 -0.309 0.000 2.313 739 R HA 0.271 4.612 4.340 0.002 0.000 0.199 739 R C -0.525 175.709 176.300 -0.110 0.000 0.958 739 R CA 0.072 56.077 56.100 -0.159 0.000 1.047 739 R CB -0.069 30.183 30.300 -0.081 0.000 0.955 739 R HN 0.469 nan 8.270 nan 0.000 0.481 740 I N -0.129 120.360 120.570 -0.135 0.000 2.412 740 I HA 0.134 4.306 4.170 0.002 0.000 0.296 740 I C 0.069 176.175 176.117 -0.018 0.000 0.987 740 I CA -0.466 60.809 61.300 -0.040 0.000 1.180 740 I CB 1.979 39.980 38.000 0.002 0.000 1.340 740 I HN -0.160 nan 8.210 nan 0.000 0.455 741 S N 4.571 120.288 115.700 0.028 0.000 2.475 741 S HA 0.364 4.836 4.470 0.002 0.000 0.298 741 S C -0.536 174.129 174.600 0.110 0.000 1.119 741 S CA -0.709 57.502 58.200 0.019 0.000 1.085 741 S CB 0.905 64.103 63.200 -0.004 0.000 1.028 741 S HN 0.537 nan 8.310 nan 0.000 0.489 742 Q N 2.711 122.567 119.800 0.093 0.000 2.307 742 Q HA 0.505 4.846 4.340 0.002 0.000 0.261 742 Q C 0.838 177.117 176.000 0.465 0.000 1.051 742 Q CA 0.408 56.345 55.803 0.224 0.000 0.911 742 Q CB 0.654 29.509 28.738 0.195 0.000 1.227 742 Q HN 1.045 nan 8.270 nan 0.000 0.418 743 G N 1.546 110.582 108.800 0.393 0.000 2.760 743 G HA2 0.030 3.991 3.960 0.002 0.000 0.246 743 G HA3 0.030 3.991 3.960 0.002 0.000 0.246 743 G C -0.956 174.168 174.900 0.372 0.000 1.359 743 G CA -0.586 44.736 45.100 0.369 0.000 0.861 743 G HN 0.870 nan 8.290 nan 0.000 0.541 744 A N -1.670 121.169 122.820 0.032 0.000 2.387 744 A HA 1.072 5.394 4.320 0.002 0.000 0.298 744 A C 1.461 178.790 177.584 -0.425 0.000 1.165 744 A CA 0.970 52.966 52.037 -0.067 0.000 0.814 744 A CB 1.139 20.127 19.000 -0.020 0.000 1.357 744 A HN 3.016 nan 8.150 nan 0.000 0.443 745 G N -1.861 106.785 108.800 -0.257 0.000 2.137 745 G HA2 -0.210 3.751 3.960 0.002 0.000 0.237 745 G HA3 -0.210 3.751 3.960 0.002 0.000 0.237 745 G C -0.223 174.488 174.900 -0.315 0.000 1.002 745 G CA 0.326 45.255 45.100 -0.285 0.000 0.702 745 G HN 0.747 nan 8.290 nan 0.000 0.515 746 W N 1.603 122.910 121.300 0.012 0.000 2.315 746 W HA 0.589 5.250 4.660 0.002 0.000 0.316 746 W C 1.242 177.770 176.519 0.015 0.000 1.211 746 W CA -0.175 57.177 57.345 0.011 0.000 1.201 746 W CB 0.928 30.400 29.460 0.020 0.000 1.184 746 W HN 0.453 nan 8.180 nan 0.000 0.544 747 S N 2.055 117.913 115.700 0.264 0.000 2.617 747 S HA 0.049 4.520 4.470 0.002 0.000 0.259 747 S C 0.744 175.446 174.600 0.170 0.000 1.301 747 S CA -0.648 57.649 58.200 0.162 0.000 0.984 747 S CB 0.745 64.010 63.200 0.107 0.000 0.954 747 S HN 0.580 nan 8.310 nan 0.000 0.572 748 L N 0.849 122.160 121.223 0.147 0.000 2.083 748 L HA -0.009 4.332 4.340 0.002 0.000 0.209 748 L C 2.765 179.754 176.870 0.200 0.000 1.083 748 L CA 1.891 56.833 54.840 0.170 0.000 0.752 748 L CB -1.020 41.146 42.059 0.179 0.000 0.899 748 L HN 0.915 nan 8.230 nan 0.000 0.433 749 R N -0.313 120.275 120.500 0.148 0.000 2.080 749 R HA -0.211 4.131 4.340 0.002 0.000 0.236 749 R C 2.138 178.415 176.300 -0.038 0.000 1.137 749 R CA 2.107 58.199 56.100 -0.012 0.000 0.943 749 R CB -0.289 29.772 30.300 -0.398 0.000 0.846 749 R HN 0.517 nan 8.270 nan 0.000 0.431 750 E N -0.683 119.511 120.200 -0.011 0.000 2.077 750 E HA -0.145 4.206 4.350 0.002 0.000 0.193 750 E C 1.938 178.494 176.600 -0.074 0.000 0.989 750 E CA 1.946 58.327 56.400 -0.032 0.000 0.800 750 E CB -0.054 29.724 29.700 0.131 0.000 0.746 750 E HN 0.402 nan 8.360 nan 0.000 0.452 751 T N 0.737 115.301 114.554 0.017 0.000 2.777 751 T HA -0.145 4.206 4.350 0.002 0.000 0.266 751 T C 2.019 176.747 174.700 0.045 0.000 1.040 751 T CA 1.195 63.298 62.100 0.005 0.000 1.141 751 T CB -0.260 68.656 68.868 0.080 0.000 0.868 751 T HN 0.265 nan 8.240 nan 0.000 0.444 752 A N 0.519 123.420 122.820 0.135 0.000 1.933 752 A HA -0.122 4.199 4.320 0.002 0.000 0.218 752 A C 2.675 180.364 177.584 0.174 0.000 1.175 752 A CA 1.447 53.603 52.037 0.198 0.000 0.628 752 A CB -1.280 17.948 19.000 0.379 0.000 0.814 752 A HN 0.626 nan 8.150 nan 0.000 0.444 753 C N -1.454 117.932 119.300 0.145 0.000 2.440 753 C HA -0.005 4.456 4.460 0.002 0.000 0.278 753 C C 2.498 177.494 174.990 0.010 0.000 1.295 753 C CA 1.041 60.113 59.018 0.090 0.000 1.738 753 C CB -1.243 26.501 27.740 0.007 0.000 1.987 753 C HN 0.665 nan 8.230 nan 0.000 0.492 754 L N 1.821 123.019 121.223 -0.041 0.000 2.109 754 L HA 0.114 4.455 4.340 0.002 0.000 0.207 754 L C 2.411 179.310 176.870 0.048 0.000 1.086 754 L CA 2.313 57.126 54.840 -0.044 0.000 0.760 754 L CB -1.404 40.592 42.059 -0.105 0.000 0.910 754 L HN 0.314 nan 8.230 nan 0.000 0.437 755 G N -0.628 108.193 108.800 0.034 0.000 2.446 755 G HA2 -0.372 3.590 3.960 0.002 0.000 0.217 755 G HA3 -0.372 3.590 3.960 0.002 0.000 0.217 755 G C 1.736 176.615 174.900 -0.035 0.000 1.168 755 G CA 0.967 46.071 45.100 0.005 0.000 0.771 755 G HN 0.445 nan 8.290 nan 0.000 0.551 756 K N 0.532 120.934 120.400 0.002 0.000 2.097 756 K HA 0.021 4.342 4.320 0.002 0.000 0.206 756 K C 2.808 179.386 176.600 -0.037 0.000 1.049 756 K CA 1.232 57.513 56.287 -0.010 0.000 0.933 756 K CB -0.302 32.232 32.500 0.056 0.000 0.717 756 K HN 0.228 nan 8.250 nan 0.000 0.442 757 A N 0.336 123.140 122.820 -0.027 0.000 1.877 757 A HA -0.177 4.144 4.320 0.002 0.000 0.216 757 A C 1.957 179.400 177.584 -0.235 0.000 1.186 757 A CA 1.416 53.441 52.037 -0.020 0.000 0.620 757 A CB -0.952 18.022 19.000 -0.043 0.000 0.822 757 A HN 0.438 nan 8.150 nan 0.000 0.443 758 Y N -0.106 119.987 120.300 -0.344 0.000 2.145 758 Y HA -0.149 4.403 4.550 0.002 0.000 0.286 758 Y C 2.975 178.255 175.900 -1.032 0.000 1.145 758 Y CA 1.221 58.890 58.100 -0.719 0.000 1.148 758 Y CB -0.424 37.568 38.460 -0.780 0.000 0.981 758 Y HN 0.348 nan 8.280 nan 0.000 0.507 759 A N 0.063 122.535 122.820 -0.580 0.000 1.892 759 A HA -0.301 4.020 4.320 0.002 0.000 0.218 759 A C 2.065 179.545 177.584 -0.173 0.000 1.188 759 A CA 2.165 53.965 52.037 -0.396 0.000 0.631 759 A CB -0.756 18.124 19.000 -0.199 0.000 0.822 759 A HN 0.568 nan 8.150 nan 0.000 0.447 760 Q N -1.506 118.220 119.800 -0.123 0.000 2.172 760 Q HA -0.063 4.278 4.340 0.002 0.000 0.200 760 Q C 2.147 178.175 176.000 0.047 0.000 0.964 760 Q CA 1.210 57.036 55.803 0.038 0.000 0.855 760 Q CB -0.229 28.594 28.738 0.141 0.000 0.918 760 Q HN 0.818 nan 8.270 nan 0.000 0.444 761 M N -0.177 119.210 119.600 -0.354 0.000 2.117 761 M HA -0.186 4.296 4.480 0.002 0.000 0.262 761 M C 1.169 177.424 176.300 -0.075 0.000 1.065 761 M CA 1.529 56.351 55.300 -0.796 0.000 1.114 761 M CB -0.012 31.639 32.600 -1.581 0.000 1.361 761 M HN 0.255 nan 8.290 nan 0.000 0.408 762 W N 0.548 121.826 121.300 -0.036 0.000 2.358 762 W HA -0.135 4.526 4.660 0.002 0.000 0.303 762 W C 3.090 179.704 176.519 0.159 0.000 1.208 762 W CA 1.555 58.978 57.345 0.130 0.000 1.274 762 W CB -1.846 27.643 29.460 0.048 0.000 1.138 762 W HN 0.501 nan 8.180 nan 0.000 0.515 763 S N -0.098 115.812 115.700 0.349 0.000 2.399 763 S HA -0.140 4.332 4.470 0.002 0.000 0.231 763 S C 1.859 176.859 174.600 0.666 0.000 1.022 763 S CA 1.341 59.735 58.200 0.323 0.000 0.983 763 S CB -0.777 62.500 63.200 0.129 0.000 0.803 763 S HN 0.274 nan 8.310 nan 0.000 0.480 764 L N -0.768 120.819 121.223 0.606 0.000 2.298 764 L HA 0.266 4.607 4.340 0.002 0.000 0.209 764 L C 2.536 179.929 176.870 0.873 0.000 1.084 764 L CA 0.454 55.751 54.840 0.761 0.000 0.816 764 L CB -0.232 42.169 42.059 0.570 0.000 0.967 764 L HN 0.306 nan 8.230 nan 0.000 0.460 765 M N -1.806 118.048 119.600 0.424 0.000 2.653 765 M HA 0.105 4.586 4.480 0.002 0.000 0.259 765 M C 0.686 176.795 176.300 -0.317 0.000 1.244 765 M CA 1.078 56.393 55.300 0.025 0.000 1.163 765 M CB 0.058 32.270 32.600 -0.646 0.000 1.309 765 M HN 0.116 nan 8.290 nan 0.000 0.509 766 Y N -0.470 119.877 120.300 0.078 0.000 2.719 766 Y HA 0.136 4.687 4.550 0.002 0.000 0.251 766 Y C 1.389 176.923 175.900 -0.610 0.000 1.159 766 Y CA -0.894 56.919 58.100 -0.477 0.000 1.166 766 Y CB -0.684 37.581 38.460 -0.325 0.000 1.219 766 Y HN 0.089 nan 8.280 nan 0.000 0.551 767 F N -0.432 119.527 119.950 0.015 0.000 2.307 767 F HA -0.246 4.283 4.527 0.002 0.000 0.301 767 F C 2.134 177.927 175.800 -0.013 0.000 1.076 767 F CA 1.419 59.449 58.000 0.050 0.000 1.383 767 F CB -0.952 38.199 39.000 0.251 0.000 1.055 767 F HN 0.287 nan 8.300 nan 0.000 0.526 768 H N -0.570 118.236 119.070 -0.441 0.000 2.547 768 H HA 0.267 4.824 4.556 0.002 0.000 0.266 768 H C -0.102 175.290 175.328 0.106 0.000 0.988 768 H CA -0.078 55.880 56.048 -0.150 0.000 1.147 768 H CB -0.396 29.129 29.762 -0.395 0.000 1.365 768 H HN 0.152 nan 8.280 nan 0.000 0.589 769 R N 2.066 122.444 120.500 -0.204 0.000 2.207 769 R HA 0.242 4.584 4.340 0.002 0.000 0.334 769 R C 0.953 177.260 176.300 0.012 0.000 1.013 769 R CA -0.338 55.697 56.100 -0.108 0.000 0.858 769 R CB 1.000 31.127 30.300 -0.289 0.000 1.094 769 R HN 0.307 nan 8.270 nan 0.000 0.457 770 R N 1.011 121.483 120.500 -0.046 0.000 2.096 770 R HA -0.174 4.167 4.340 0.002 0.000 0.240 770 R C 0.804 177.104 176.300 0.000 0.000 1.139 770 R CA 1.890 57.893 56.100 -0.162 0.000 0.952 770 R CB 0.106 30.187 30.300 -0.366 0.000 0.854 770 R HN 0.526 nan 8.270 nan 0.000 0.436 771 D N 0.471 120.886 120.400 0.025 0.000 2.144 771 D HA -0.129 4.512 4.640 0.002 0.000 0.199 771 D C 1.966 178.277 176.300 0.019 0.000 0.984 771 D CA 1.058 55.152 54.000 0.157 0.000 0.834 771 D CB -0.148 40.734 40.800 0.137 0.000 0.955 771 D HN 0.219 nan 8.370 nan 0.000 0.465 772 L N 0.129 121.225 121.223 -0.212 0.000 2.109 772 L HA -0.037 4.304 4.340 0.002 0.000 0.207 772 L C 2.625 179.500 176.870 0.009 0.000 1.086 772 L CA 0.676 55.303 54.840 -0.356 0.000 0.760 772 L CB -0.282 41.361 42.059 -0.693 0.000 0.910 772 L HN -0.040 nan 8.230 nan 0.000 0.437 773 R N 0.566 121.097 120.500 0.050 0.000 2.075 773 R HA -0.158 4.183 4.340 0.002 0.000 0.232 773 R C 2.390 178.716 176.300 0.045 0.000 1.126 773 R CA 1.178 57.317 56.100 0.065 0.000 0.963 773 R CB -0.152 30.223 30.300 0.126 0.000 0.858 773 R HN 0.296 nan 8.270 nan 0.000 0.435 774 L N 0.244 121.512 121.223 0.075 0.000 2.017 774 L HA -0.139 4.203 4.340 0.002 0.000 0.208 774 L C 2.390 179.299 176.870 0.065 0.000 1.073 774 L CA 1.714 56.563 54.840 0.015 0.000 0.745 774 L CB -0.382 41.652 42.059 -0.041 0.000 0.894 774 L HN 0.259 nan 8.230 nan 0.000 0.432 775 A N -1.232 121.742 122.820 0.257 0.000 1.902 775 A HA -0.249 4.072 4.320 0.002 0.000 0.217 775 A C 2.473 180.226 177.584 0.282 0.000 1.181 775 A CA 1.959 54.223 52.037 0.378 0.000 0.623 775 A CB -0.946 18.322 19.000 0.447 0.000 0.818 775 A HN 0.549 nan 8.150 nan 0.000 0.443 776 S N 0.197 116.072 115.700 0.292 0.000 2.356 776 S HA -0.209 4.262 4.470 0.002 0.000 0.223 776 S C 1.953 176.545 174.600 -0.013 0.000 1.032 776 S CA 1.719 60.010 58.200 0.153 0.000 1.005 776 S CB -0.597 62.702 63.200 0.165 0.000 0.867 776 S HN 0.630 nan 8.310 nan 0.000 0.449 777 N N 1.807 120.484 118.700 -0.040 0.000 2.149 777 N HA -0.008 4.734 4.740 0.002 0.000 0.188 777 N C 1.868 177.386 175.510 0.013 0.000 1.019 777 N CA 1.366 54.381 53.050 -0.058 0.000 0.857 777 N CB -0.904 37.552 38.487 -0.051 0.000 0.997 777 N HN 0.549 nan 8.380 nan 0.000 0.426 778 A N 0.982 123.812 122.820 0.018 0.000 1.873 778 A HA -0.034 4.287 4.320 0.002 0.000 0.215 778 A C 2.341 179.953 177.584 0.046 0.000 1.186 778 A CA 0.873 52.925 52.037 0.025 0.000 0.616 778 A CB -0.622 18.392 19.000 0.023 0.000 0.823 778 A HN 0.197 nan 8.150 nan 0.000 0.442 779 I N -0.582 120.017 120.570 0.049 0.000 2.179 779 I HA -0.309 3.862 4.170 0.002 0.000 0.242 779 I C 2.393 178.520 176.117 0.017 0.000 1.088 779 I CA 1.157 62.475 61.300 0.030 0.000 1.357 779 I CB -0.416 37.582 38.000 -0.003 0.000 1.051 779 I HN 0.356 nan 8.210 nan 0.000 0.409 780 C N -0.030 119.243 119.300 -0.044 0.000 2.432 780 C HA -0.089 4.372 4.460 0.002 0.000 0.280 780 C C 3.072 178.148 174.990 0.144 0.000 1.353 780 C CA 0.957 59.909 59.018 -0.109 0.000 1.766 780 C CB -1.019 26.416 27.740 -0.507 0.000 1.924 780 C HN 0.473 nan 8.230 nan 0.000 0.509 781 S N 0.798 116.640 115.700 0.236 0.000 2.428 781 S HA 0.010 4.481 4.470 0.002 0.000 0.230 781 S C 2.021 176.708 174.600 0.144 0.000 1.014 781 S CA 1.098 59.463 58.200 0.276 0.000 0.957 781 S CB -0.184 63.113 63.200 0.162 0.000 0.784 781 S HN 0.732 nan 8.310 nan 0.000 0.499 782 A N 0.705 123.576 122.820 0.084 0.000 2.132 782 A HA 0.338 4.659 4.320 0.002 0.000 0.213 782 A C 0.735 178.403 177.584 0.140 0.000 1.154 782 A CA 0.205 52.245 52.037 0.005 0.000 0.753 782 A CB 0.168 19.166 19.000 -0.003 0.000 0.826 782 A HN 0.264 nan 8.150 nan 0.000 0.469 783 V N 1.489 121.513 119.914 0.184 0.000 2.435 783 V HA 0.301 4.422 4.120 0.002 0.000 0.290 783 V C -2.581 173.490 176.094 -0.039 0.000 1.030 783 V CA -2.110 60.250 62.300 0.100 0.000 0.881 783 V CB 1.430 33.309 31.823 0.093 0.000 0.983 783 V HN 0.108 nan 8.190 nan 0.000 0.445 784 P HA 0.003 nan 4.420 nan 0.000 0.264 784 P C 1.017 178.052 177.300 -0.441 0.000 1.183 784 P CA 0.234 62.774 63.100 -0.933 0.000 0.763 784 P CB 0.525 31.189 31.700 -1.728 0.000 0.807 785 V N 3.085 122.779 119.914 -0.367 0.000 2.407 785 V HA -0.243 3.878 4.120 0.002 0.000 0.248 785 V C 1.729 177.689 176.094 -0.223 0.000 1.055 785 V CA 1.808 63.955 62.300 -0.255 0.000 1.049 785 V CB -1.373 30.227 31.823 -0.372 0.000 0.662 785 V HN 0.657 nan 8.190 nan 0.000 0.455 786 H N -3.064 116.018 119.070 0.020 0.000 2.548 786 H HA 0.034 4.591 4.556 0.002 0.000 0.265 786 H C 0.317 175.803 175.328 0.263 0.000 0.969 786 H CA -0.461 55.657 56.048 0.117 0.000 1.155 786 H CB -0.083 29.734 29.762 0.092 0.000 1.394 786 H HN 0.404 nan 8.280 nan 0.000 0.570 787 W N 2.183 123.513 121.300 0.050 0.000 2.303 787 W HA 0.182 4.843 4.660 0.002 0.000 0.318 787 W C 0.096 176.630 176.519 0.025 0.000 1.362 787 W CA -0.649 56.715 57.345 0.031 0.000 1.234 787 W CB 0.235 29.702 29.460 0.012 0.000 1.248 787 W HN -0.282 nan 8.180 nan 0.000 0.546 788 V N 6.891 126.913 119.914 0.179 0.000 2.461 788 V HA 0.168 4.289 4.120 0.002 0.000 0.275 788 V C -1.779 174.349 176.094 0.057 0.000 1.047 788 V CA -2.103 60.253 62.300 0.092 0.000 0.955 788 V CB 0.750 32.596 31.823 0.038 0.000 0.988 788 V HN 0.278 nan 8.190 nan 0.000 0.471 789 P HA 0.138 nan 4.420 nan 0.000 0.261 789 P C -0.040 177.241 177.300 -0.032 0.000 1.183 789 P CA 0.380 63.495 63.100 0.024 0.000 0.761 789 P CB 0.216 31.945 31.700 0.049 0.000 0.785 790 T N -0.366 114.148 114.554 -0.067 0.000 2.926 790 T HA 0.665 5.016 4.350 0.002 0.000 0.289 790 T C -0.160 174.446 174.700 -0.156 0.000 1.054 790 T CA -0.894 61.139 62.100 -0.112 0.000 1.015 790 T CB 1.247 70.043 68.868 -0.120 0.000 1.167 790 T HN 0.418 nan 8.240 nan 0.000 0.526 791 S N 0.570 116.162 115.700 -0.180 0.000 3.502 791 S HA -0.149 4.322 4.470 0.002 0.000 0.850 791 S C 0.188 174.655 174.600 -0.222 0.000 1.225 791 S CA 0.072 58.144 58.200 -0.214 0.000 0.900 791 S CB -0.505 62.534 63.200 -0.268 0.000 0.562 791 S HN 1.226 nan 8.310 nan 0.000 0.306 792 R N 1.965 122.295 120.500 -0.283 0.000 2.490 792 R HA 0.468 4.809 4.340 0.002 0.000 0.278 792 R C 1.558 177.718 176.300 -0.233 0.000 1.069 792 R CA -0.052 55.879 56.100 -0.281 0.000 1.080 792 R CB 0.136 30.140 30.300 -0.494 0.000 1.030 792 R HN 0.824 nan 8.270 nan 0.000 0.491 793 T N -2.150 112.299 114.554 -0.175 0.000 3.043 793 T HA -0.016 4.336 4.350 0.002 0.000 0.263 793 T C 0.757 175.404 174.700 -0.088 0.000 1.094 793 T CA 0.797 62.576 62.100 -0.535 0.000 1.127 793 T CB 0.126 68.534 68.868 -0.767 0.000 0.905 793 T HN 0.700 nan 8.240 nan 0.000 0.490 794 T N -1.333 113.252 114.554 0.053 0.000 2.885 794 T HA 0.409 4.760 4.350 0.002 0.000 0.322 794 T C -1.687 173.062 174.700 0.082 0.000 1.387 794 T CA -0.815 61.378 62.100 0.155 0.000 1.041 794 T CB 0.912 69.927 68.868 0.244 0.000 1.287 794 T HN 0.255 nan 8.240 nan 0.000 0.491 795 W N 2.228 123.648 121.300 0.200 0.000 3.278 795 W HA 0.400 5.061 4.660 0.002 0.000 0.308 795 W C 1.492 178.094 176.519 0.139 0.000 1.253 795 W CA -0.402 57.042 57.345 0.164 0.000 1.759 795 W CB 0.348 29.883 29.460 0.124 0.000 1.093 795 W HN 0.627 nan 8.180 nan 0.000 0.648 796 S N 1.923 117.817 115.700 0.324 0.000 2.563 796 S HA -0.073 4.398 4.470 0.002 0.000 0.294 796 S C 1.278 175.944 174.600 0.111 0.000 1.279 796 S CA -0.108 58.222 58.200 0.216 0.000 1.069 796 S CB 0.324 63.680 63.200 0.260 0.000 0.828 796 S HN 0.319 nan 8.310 nan 0.000 0.497 797 I N 2.772 123.284 120.570 -0.097 0.000 3.176 797 I HA 0.047 4.218 4.170 0.002 0.000 0.275 797 I C 1.287 177.258 176.117 -0.242 0.000 1.298 797 I CA 0.849 62.010 61.300 -0.232 0.000 1.445 797 I CB -0.352 37.350 38.000 -0.497 0.000 1.075 797 I HN 0.649 nan 8.210 nan 0.000 0.482 798 H N 1.776 120.898 119.070 0.088 0.000 2.563 798 H HA 0.445 5.003 4.556 0.002 0.000 0.264 798 H C 1.074 176.461 175.328 0.099 0.000 0.957 798 H CA 0.333 56.430 56.048 0.082 0.000 1.173 798 H CB 0.073 29.850 29.762 0.025 0.000 1.420 798 H HN 0.448 nan 8.280 nan 0.000 0.551 799 A N 1.289 124.223 122.820 0.189 0.000 2.409 799 A HA 0.123 4.444 4.320 0.002 0.000 0.267 799 A C 0.258 177.865 177.584 0.037 0.000 1.127 799 A CA -0.163 51.913 52.037 0.065 0.000 0.795 799 A CB -0.085 18.832 19.000 -0.138 0.000 1.061 799 A HN 0.525 nan 8.150 nan 0.000 0.502 800 H N 1.139 120.088 119.070 -0.202 0.000 2.586 800 H HA 0.087 4.644 4.556 0.002 0.000 0.273 800 H C -0.318 174.756 175.328 -0.424 0.000 0.997 800 H CA -0.134 55.802 56.048 -0.186 0.000 1.177 800 H CB 0.135 29.871 29.762 -0.042 0.000 1.471 800 H HN 0.965 nan 8.280 nan 0.000 0.538 801 H N 0.503 119.050 119.070 -0.872 0.000 2.791 801 H HA -0.159 4.398 4.556 0.002 0.000 0.302 801 H C 0.811 175.428 175.328 -1.186 0.000 1.198 801 H CA 0.516 55.596 56.048 -1.614 0.000 1.145 801 H CB -1.566 27.700 29.762 -0.826 0.000 1.385 801 H HN 0.573 nan 8.280 nan 0.000 0.409 802 Q N -0.511 118.820 119.800 -0.782 0.000 2.364 802 Q HA -0.118 4.223 4.340 0.002 0.000 0.207 802 Q C 1.898 177.845 176.000 -0.088 0.000 0.970 802 Q CA 1.763 57.407 55.803 -0.265 0.000 0.888 802 Q CB -0.203 28.473 28.738 -0.103 0.000 0.951 802 Q HN 0.843 nan 8.270 nan 0.000 0.469 803 W N -1.880 119.445 121.300 0.042 0.000 3.180 803 W HA 0.226 4.887 4.660 0.002 0.000 0.254 803 W C 0.071 176.599 176.519 0.015 0.000 1.318 803 W CA -0.209 57.160 57.345 0.039 0.000 1.608 803 W CB 0.039 29.516 29.460 0.030 0.000 1.124 803 W HN -0.119 nan 8.180 nan 0.000 0.694 804 M N 2.904 122.383 119.600 -0.201 0.000 3.422 804 M HA 0.300 4.781 4.480 0.002 0.000 0.248 804 M C -0.212 176.053 176.300 -0.057 0.000 1.433 804 M CA 0.495 55.723 55.300 -0.121 0.000 1.592 804 M CB -1.003 31.453 32.600 -0.240 0.000 1.078 804 M HN 0.047 nan 8.290 nan 0.000 0.578 805 T N -0.592 113.973 114.554 0.017 0.000 2.749 805 T HA 0.399 4.750 4.350 0.002 0.000 0.310 805 T C 0.579 175.320 174.700 0.068 0.000 1.496 805 T CA -0.248 61.871 62.100 0.031 0.000 1.006 805 T CB 1.394 70.279 68.868 0.029 0.000 1.457 805 T HN 0.516 nan 8.240 nan 0.000 0.497 806 T N -0.904 113.694 114.554 0.074 0.000 3.092 806 T HA 0.355 4.706 4.350 0.002 0.000 0.258 806 T C 0.523 175.283 174.700 0.101 0.000 1.031 806 T CA -0.197 61.960 62.100 0.095 0.000 0.925 806 T CB -0.065 68.873 68.868 0.116 0.000 1.036 806 T HN 0.638 nan 8.240 nan 0.000 0.544 807 E N 1.959 122.214 120.200 0.091 0.000 2.415 807 E HA 0.041 4.392 4.350 0.002 0.000 0.262 807 E C -0.396 176.279 176.600 0.126 0.000 1.038 807 E CA -0.316 56.142 56.400 0.097 0.000 0.921 807 E CB 0.359 30.106 29.700 0.078 0.000 0.950 807 E HN 0.365 nan 8.360 nan 0.000 0.438 808 D N 3.524 124.006 120.400 0.137 0.000 2.586 808 D HA -0.144 4.497 4.640 0.002 0.000 0.234 808 D C 1.136 177.565 176.300 0.214 0.000 1.132 808 D CA 0.156 54.264 54.000 0.180 0.000 0.860 808 D CB 0.591 41.488 40.800 0.160 0.000 1.159 808 D HN 0.412 nan 8.370 nan 0.000 0.490 809 M N 3.507 123.281 119.600 0.289 0.000 2.229 809 M HA -0.091 4.390 4.480 0.002 0.000 0.264 809 M C 1.758 178.335 176.300 0.461 0.000 1.063 809 M CA 0.829 56.369 55.300 0.400 0.000 1.114 809 M CB -0.807 32.057 32.600 0.439 0.000 1.387 809 M HN 0.592 nan 8.290 nan 0.000 0.420 810 L N 0.220 121.645 121.223 0.336 0.000 2.093 810 L HA -0.107 4.234 4.340 0.002 0.000 0.208 810 L C 2.177 179.047 176.870 -0.000 0.000 1.085 810 L CA 1.765 56.511 54.840 -0.158 0.000 0.755 810 L CB -0.912 40.876 42.059 -0.453 0.000 0.904 810 L HN 0.244 nan 8.230 nan 0.000 0.435 811 T N -1.228 113.374 114.554 0.079 0.000 2.708 811 T HA -0.157 4.194 4.350 0.002 0.000 0.266 811 T C 1.938 176.698 174.700 0.101 0.000 1.037 811 T CA 1.718 63.864 62.100 0.077 0.000 1.146 811 T CB -0.377 68.535 68.868 0.074 0.000 0.865 811 T HN 0.208 nan 8.240 nan 0.000 0.435 812 V N -0.232 119.768 119.914 0.143 0.000 2.427 812 V HA -0.135 3.986 4.120 0.002 0.000 0.248 812 V C 1.994 178.176 176.094 0.148 0.000 1.051 812 V CA 1.302 63.678 62.300 0.127 0.000 1.048 812 V CB -0.758 31.160 31.823 0.160 0.000 0.666 812 V HN 0.594 nan 8.190 nan 0.000 0.456 813 W N 1.385 122.723 121.300 0.063 0.000 2.335 813 W HA -0.201 4.460 4.660 0.002 0.000 0.311 813 W C 2.534 179.090 176.519 0.062 0.000 1.213 813 W CA 2.072 59.473 57.345 0.093 0.000 1.274 813 W CB -0.269 29.109 29.460 -0.136 0.000 1.148 813 W HN 0.174 nan 8.180 nan 0.000 0.498 814 N N 0.256 119.139 118.700 0.305 0.000 2.104 814 N HA -0.234 4.507 4.740 0.002 0.000 0.190 814 N C 1.888 177.389 175.510 -0.015 0.000 1.024 814 N CA 1.845 54.996 53.050 0.168 0.000 0.853 814 N CB -0.664 37.907 38.487 0.140 0.000 1.008 814 N HN 0.298 nan 8.380 nan 0.000 0.424 815 R N 0.915 121.397 120.500 -0.031 0.000 2.083 815 R HA -0.083 4.258 4.340 0.002 0.000 0.237 815 R C 2.039 178.234 176.300 -0.176 0.000 1.137 815 R CA 1.313 57.366 56.100 -0.078 0.000 0.951 815 R CB -0.177 30.089 30.300 -0.056 0.000 0.851 815 R HN -0.019 nan 8.270 nan 0.000 0.434 816 V N -0.703 119.030 119.914 -0.301 0.000 2.323 816 V HA -0.206 3.915 4.120 0.002 0.000 0.244 816 V C 1.645 177.361 176.094 -0.631 0.000 1.041 816 V CA 1.831 63.796 62.300 -0.560 0.000 1.025 816 V CB -0.511 30.817 31.823 -0.825 0.000 0.656 816 V HN 0.477 nan 8.190 nan 0.000 0.451 817 W N -1.442 119.568 121.300 -0.483 0.000 2.942 817 W HA 0.230 4.891 4.660 0.002 0.000 0.263 817 W C 1.886 178.223 176.519 -0.304 0.000 1.296 817 W CA -0.048 56.983 57.345 -0.522 0.000 1.504 817 W CB 0.199 28.898 29.460 -1.267 0.000 1.096 817 W HN 0.118 nan 8.180 nan 0.000 0.639 818 I N -1.106 119.420 120.570 -0.074 0.000 3.818 818 I HA -0.008 4.163 4.170 0.002 0.000 0.242 818 I C 2.135 178.243 176.117 -0.014 0.000 1.111 818 I CA 0.618 61.924 61.300 0.009 0.000 1.576 818 I CB -1.273 36.762 38.000 0.058 0.000 1.572 818 I HN -0.096 nan 8.210 nan 0.000 0.450 819 E N 1.614 121.795 120.200 -0.031 0.000 2.038 819 E HA -0.232 4.119 4.350 0.002 0.000 0.195 819 E C 1.432 178.000 176.600 -0.054 0.000 1.000 819 E CA 1.787 58.167 56.400 -0.034 0.000 0.803 819 E CB 0.133 29.814 29.700 -0.031 0.000 0.750 819 E HN 0.439 nan 8.360 nan 0.000 0.448 820 E N 0.231 120.386 120.200 -0.075 0.000 2.474 820 E HA 0.008 4.359 4.350 0.002 0.000 0.195 820 E C -0.166 176.387 176.600 -0.078 0.000 1.039 820 E CA -0.358 55.995 56.400 -0.078 0.000 0.881 820 E CB 0.193 29.846 29.700 -0.080 0.000 0.970 820 E HN 0.055 nan 8.360 nan 0.000 0.486 821 N N 1.923 120.580 118.700 -0.070 0.000 2.399 821 N HA 0.031 4.772 4.740 0.002 0.000 0.259 821 N C -1.997 173.454 175.510 -0.099 0.000 1.160 821 N CA -2.039 50.989 53.050 -0.037 0.000 0.946 821 N CB 1.101 39.601 38.487 0.022 0.000 1.156 821 N HN -0.178 nan 8.380 nan 0.000 0.489 822 P HA -0.055 nan 4.420 nan 0.000 0.219 822 P C 0.678 177.664 177.300 -0.524 0.000 1.146 822 P CA 1.119 63.937 63.100 -0.470 0.000 0.808 822 P CB 0.096 31.277 31.700 -0.864 0.000 0.779 823 W N -2.069 118.997 121.300 -0.391 0.000 3.290 823 W HA 0.329 4.990 4.660 0.002 0.000 0.287 823 W C 0.428 176.813 176.519 -0.224 0.000 1.288 823 W CA -0.313 56.784 57.345 -0.413 0.000 1.725 823 W CB -0.267 28.640 29.460 -0.921 0.000 1.103 823 W HN 0.020 nan 8.180 nan 0.000 0.670 824 M N 1.007 120.614 119.600 0.012 0.000 2.055 824 M HA 0.116 4.597 4.480 0.002 0.000 0.346 824 M C 1.008 177.317 176.300 0.016 0.000 1.074 824 M CA 0.244 55.581 55.300 0.061 0.000 1.009 824 M CB 0.833 33.486 32.600 0.088 0.000 1.423 824 M HN -0.062 nan 8.290 nan 0.000 0.410 825 E N 1.959 122.176 120.200 0.028 0.000 2.076 825 E HA -0.110 4.242 4.350 0.002 0.000 0.190 825 E C -0.327 176.281 176.600 0.013 0.000 0.979 825 E CA 0.620 57.023 56.400 0.005 0.000 0.807 825 E CB 0.315 30.024 29.700 0.014 0.000 0.761 825 E HN 0.723 nan 8.360 nan 0.000 0.454 826 D N 0.541 120.962 120.400 0.035 0.000 2.339 826 D HA 0.019 4.660 4.640 0.002 0.000 0.241 826 D C -0.052 176.272 176.300 0.039 0.000 1.183 826 D CA -0.126 53.896 54.000 0.036 0.000 0.859 826 D CB 0.912 41.741 40.800 0.048 0.000 1.067 826 D HN -0.151 nan 8.370 nan 0.000 0.484 827 K N 2.375 122.790 120.400 0.025 0.000 2.476 827 K HA 0.082 4.403 4.320 0.002 0.000 0.196 827 K C 0.098 176.717 176.600 0.032 0.000 1.025 827 K CA -0.037 56.264 56.287 0.023 0.000 1.138 827 K CB -0.412 32.091 32.500 0.005 0.000 0.860 827 K HN 0.375 nan 8.250 nan 0.000 0.515 828 T N 4.486 119.063 114.554 0.038 0.000 2.831 828 T HA 0.066 4.417 4.350 0.002 0.000 0.291 828 T C -2.359 172.372 174.700 0.051 0.000 0.981 828 T CA -0.777 61.346 62.100 0.038 0.000 1.174 828 T CB 0.391 69.281 68.868 0.037 0.000 0.929 828 T HN 0.053 nan 8.240 nan 0.000 0.532 829 P HA 0.227 nan 4.420 nan 0.000 0.271 829 P C -0.624 176.699 177.300 0.038 0.000 1.218 829 P CA -0.537 62.592 63.100 0.049 0.000 0.780 829 P CB 0.471 32.187 31.700 0.026 0.000 0.901 830 V N 2.562 122.506 119.914 0.050 0.000 2.432 830 V HA 0.115 4.236 4.120 0.002 0.000 0.271 830 V C 1.567 177.590 176.094 -0.118 0.000 1.046 830 V CA 0.365 62.640 62.300 -0.042 0.000 0.945 830 V CB 0.530 32.293 31.823 -0.100 0.000 0.992 830 V HN 0.765 nan 8.190 nan 0.000 0.471 831 T N -0.071 114.416 114.554 -0.110 0.000 3.044 831 T HA 0.122 4.473 4.350 0.002 0.000 0.250 831 T C 0.652 175.271 174.700 -0.135 0.000 1.081 831 T CA 0.474 62.514 62.100 -0.100 0.000 1.040 831 T CB 0.316 69.154 68.868 -0.050 0.000 0.962 831 T HN 0.640 nan 8.240 nan 0.000 0.506 832 T N -1.149 113.291 114.554 -0.190 0.000 2.923 832 T HA 0.379 4.730 4.350 0.002 0.000 0.311 832 T C -0.857 173.687 174.700 -0.260 0.000 1.183 832 T CA -0.804 61.196 62.100 -0.165 0.000 1.020 832 T CB 0.907 69.745 68.868 -0.050 0.000 1.165 832 T HN 0.241 nan 8.240 nan 0.000 0.482 833 W N 1.400 122.596 121.300 -0.173 0.000 2.421 833 W HA 0.012 4.673 4.660 0.002 0.000 0.270 833 W C 2.063 178.444 176.519 -0.231 0.000 1.233 833 W CA 0.282 57.473 57.345 -0.257 0.000 1.226 833 W CB 0.276 29.634 29.460 -0.171 0.000 1.121 833 W HN 0.703 nan 8.180 nan 0.000 0.579 834 E N -0.360 119.876 120.200 0.060 0.000 2.265 834 E HA -0.148 4.203 4.350 0.002 0.000 0.196 834 E C 0.859 177.439 176.600 -0.034 0.000 0.996 834 E CA 1.061 57.478 56.400 0.027 0.000 0.832 834 E CB -0.733 28.990 29.700 0.039 0.000 0.756 834 E HN 0.586 nan 8.360 nan 0.000 0.491 835 N N -0.018 118.622 118.700 -0.100 0.000 2.230 835 N HA 0.054 4.795 4.740 0.002 0.000 0.202 835 N C -0.528 174.855 175.510 -0.211 0.000 1.119 835 N CA -0.220 52.758 53.050 -0.119 0.000 0.851 835 N CB 1.110 39.536 38.487 -0.102 0.000 0.990 835 N HN -0.148 nan 8.380 nan 0.000 0.497 836 V N 3.913 123.628 119.914 -0.330 0.000 2.385 836 V HA 0.227 4.348 4.120 0.002 0.000 0.269 836 V C -1.791 174.159 176.094 -0.240 0.000 1.043 836 V CA -1.459 60.555 62.300 -0.476 0.000 0.906 836 V CB 0.924 32.248 31.823 -0.833 0.000 0.995 836 V HN 0.053 nan 8.190 nan 0.000 0.467 837 P HA 0.294 nan 4.420 nan 0.000 0.276 837 P C -1.227 176.068 177.300 -0.009 0.000 1.252 837 P CA -0.284 62.818 63.100 0.002 0.000 0.802 837 P CB 0.897 32.662 31.700 0.110 0.000 1.035 838 Y N -0.896 119.489 120.300 0.142 0.000 2.534 838 Y HA 0.336 4.887 4.550 0.002 0.000 0.329 838 Y C 1.171 177.100 175.900 0.048 0.000 1.154 838 Y CA -1.260 56.905 58.100 0.109 0.000 1.192 838 Y CB 0.902 39.392 38.460 0.051 0.000 1.275 838 Y HN 0.097 nan 8.280 nan 0.000 0.491 839 L N 1.510 122.854 121.223 0.201 0.000 2.499 839 L HA 0.087 4.428 4.340 0.002 0.000 0.281 839 L C 1.058 177.929 176.870 0.002 0.000 1.234 839 L CA -0.014 54.831 54.840 0.009 0.000 0.839 839 L CB -0.008 41.995 42.059 -0.094 0.000 1.104 839 L HN 0.840 nan 8.230 nan 0.000 0.500 840 G N 1.112 109.875 108.800 -0.061 0.000 2.484 840 G HA2 -0.015 3.946 3.960 0.002 0.000 0.235 840 G HA3 -0.015 3.946 3.960 0.002 0.000 0.235 840 G C 0.754 175.564 174.900 -0.149 0.000 1.282 840 G CA -0.388 44.660 45.100 -0.087 0.000 0.857 840 G HN 0.778 nan 8.290 nan 0.000 0.571 841 K N 1.018 121.325 120.400 -0.154 0.000 2.044 841 K HA -0.184 4.137 4.320 0.002 0.000 0.210 841 K C 2.574 179.000 176.600 -0.291 0.000 1.049 841 K CA 1.567 57.739 56.287 -0.193 0.000 0.927 841 K CB -0.051 32.350 32.500 -0.165 0.000 0.713 841 K HN 0.532 nan 8.250 nan 0.000 0.443 842 R N 1.158 121.418 120.500 -0.400 0.000 2.083 842 R HA -0.191 4.150 4.340 0.002 0.000 0.237 842 R C 2.024 177.760 176.300 -0.940 0.000 1.137 842 R CA 1.849 57.498 56.100 -0.752 0.000 0.951 842 R CB 0.017 29.805 30.300 -0.854 0.000 0.851 842 R HN 0.125 nan 8.270 nan 0.000 0.434 843 E N 0.277 120.146 120.200 -0.552 0.000 2.072 843 E HA -0.176 4.176 4.350 0.002 0.000 0.191 843 E C 1.623 178.145 176.600 -0.131 0.000 0.985 843 E CA 1.351 57.619 56.400 -0.221 0.000 0.801 843 E CB -0.262 29.337 29.700 -0.169 0.000 0.750 843 E HN 0.280 nan 8.360 nan 0.000 0.452 844 D N 0.415 120.712 120.400 -0.172 0.000 2.116 844 D HA -0.191 4.450 4.640 0.002 0.000 0.193 844 D C 1.824 178.079 176.300 -0.075 0.000 0.998 844 D CA 1.223 55.161 54.000 -0.104 0.000 0.836 844 D CB -0.012 40.717 40.800 -0.118 0.000 0.951 844 D HN 0.229 nan 8.370 nan 0.000 0.449 845 Q N -1.007 118.706 119.800 -0.145 0.000 2.084 845 Q HA -0.151 4.191 4.340 0.002 0.000 0.202 845 Q C 2.263 178.286 176.000 0.038 0.000 0.978 845 Q CA 1.035 56.778 55.803 -0.101 0.000 0.844 845 Q CB -0.167 28.458 28.738 -0.189 0.000 0.898 845 Q HN 0.444 nan 8.270 nan 0.000 0.426 846 W N -0.291 120.991 121.300 -0.030 0.000 2.374 846 W HA -0.110 4.551 4.660 0.002 0.000 0.288 846 W C 1.550 178.059 176.519 -0.017 0.000 1.218 846 W CA 0.001 57.331 57.345 -0.025 0.000 1.245 846 W CB -0.745 28.699 29.460 -0.027 0.000 1.126 846 W HN 0.136 nan 8.180 nan 0.000 0.545 847 C N 0.319 119.745 119.300 0.210 0.000 2.559 847 C HA 0.483 4.944 4.460 0.002 0.000 0.300 847 C C 1.729 176.763 174.990 0.073 0.000 1.288 847 C CA 0.869 59.979 59.018 0.153 0.000 1.699 847 C CB -1.141 26.729 27.740 0.218 0.000 1.819 847 C HN 0.593 nan 8.230 nan 0.000 0.600 848 G N 0.476 109.315 108.800 0.065 0.000 2.184 848 G HA2 -0.210 3.751 3.960 0.002 0.000 0.206 848 G HA3 -0.210 3.751 3.960 0.002 0.000 0.206 848 G C 0.340 175.266 174.900 0.044 0.000 0.995 848 G CA 0.321 45.446 45.100 0.042 0.000 0.651 848 G HN 0.513 nan 8.290 nan 0.000 0.511 849 S N -0.387 115.325 115.700 0.020 0.000 2.563 849 S HA 0.363 4.834 4.470 0.002 0.000 0.284 849 S C 1.353 175.963 174.600 0.017 0.000 1.331 849 S CA 0.018 58.231 58.200 0.023 0.000 1.047 849 S CB 0.513 63.697 63.200 -0.027 0.000 0.859 849 S HN 0.432 nan 8.310 nan 0.000 0.514 850 L N 4.880 126.126 121.223 0.038 0.000 2.607 850 L HA 0.377 4.718 4.340 0.002 0.000 0.228 850 L C 0.532 177.371 176.870 -0.051 0.000 1.123 850 L CA 0.218 55.016 54.840 -0.070 0.000 0.890 850 L CB -0.957 40.945 42.059 -0.261 0.000 1.103 850 L HN 0.729 nan 8.230 nan 0.000 0.468 851 I N -2.133 118.428 120.570 -0.016 0.000 2.775 851 I HA 0.377 4.548 4.170 0.002 0.000 0.290 851 I C 1.370 177.455 176.117 -0.054 0.000 1.203 851 I CA 0.706 61.988 61.300 -0.029 0.000 1.433 851 I CB -0.128 37.835 38.000 -0.061 0.000 1.354 851 I HN 0.297 nan 8.210 nan 0.000 0.579 852 G N 4.081 112.852 108.800 -0.048 0.000 2.232 852 G HA2 -0.190 3.772 3.960 0.002 0.000 0.226 852 G HA3 -0.190 3.772 3.960 0.002 0.000 0.226 852 G C -0.127 174.743 174.900 -0.051 0.000 0.996 852 G CA -0.160 44.908 45.100 -0.053 0.000 0.626 852 G HN 0.564 nan 8.290 nan 0.000 0.509 853 L N 1.545 122.732 121.223 -0.059 0.000 2.375 853 L HA 0.602 4.943 4.340 0.002 0.000 0.271 853 L C 1.992 178.829 176.870 -0.055 0.000 1.107 853 L CA 0.984 55.782 54.840 -0.070 0.000 0.806 853 L CB 1.093 43.086 42.059 -0.110 0.000 1.146 853 L HN 0.149 nan 8.230 nan 0.000 0.447 854 T N -0.699 113.824 114.554 -0.053 0.000 2.777 854 T HA -0.158 4.194 4.350 0.002 0.000 0.266 854 T C 1.877 176.557 174.700 -0.034 0.000 1.040 854 T CA 1.602 63.679 62.100 -0.037 0.000 1.141 854 T CB -0.126 68.720 68.868 -0.036 0.000 0.868 854 T HN 0.799 nan 8.240 nan 0.000 0.444 855 S N 2.108 117.768 115.700 -0.067 0.000 2.370 855 S HA -0.155 4.317 4.470 0.002 0.000 0.226 855 S C 2.131 176.706 174.600 -0.041 0.000 1.033 855 S CA 0.752 58.903 58.200 -0.082 0.000 1.011 855 S CB -0.431 62.669 63.200 -0.166 0.000 0.852 855 S HN 0.243 nan 8.310 nan 0.000 0.457 856 R N 1.821 122.285 120.500 -0.059 0.000 2.075 856 R HA 0.108 4.449 4.340 0.002 0.000 0.232 856 R C 2.516 178.933 176.300 0.195 0.000 1.126 856 R CA 1.477 57.622 56.100 0.076 0.000 0.963 856 R CB -1.192 29.112 30.300 0.006 0.000 0.858 856 R HN 0.543 nan 8.270 nan 0.000 0.435 857 A N -0.067 122.798 122.820 0.076 0.000 1.902 857 A HA -0.117 4.204 4.320 0.002 0.000 0.217 857 A C 2.225 179.838 177.584 0.048 0.000 1.181 857 A CA 2.002 54.067 52.037 0.046 0.000 0.623 857 A CB -0.809 18.195 19.000 0.007 0.000 0.818 857 A HN 0.412 nan 8.150 nan 0.000 0.443 858 T N -1.483 113.106 114.554 0.059 0.000 2.708 858 T HA -0.207 4.144 4.350 0.002 0.000 0.266 858 T C 1.484 176.251 174.700 0.111 0.000 1.037 858 T CA 1.567 63.702 62.100 0.059 0.000 1.146 858 T CB -0.379 68.517 68.868 0.046 0.000 0.865 858 T HN 0.759 nan 8.240 nan 0.000 0.435 859 W N 2.332 123.612 121.300 -0.034 0.000 2.335 859 W HA -0.120 4.541 4.660 0.002 0.000 0.311 859 W C 2.570 179.097 176.519 0.013 0.000 1.213 859 W CA 1.216 58.559 57.345 -0.004 0.000 1.274 859 W CB -0.830 28.631 29.460 0.002 0.000 1.148 859 W HN 0.241 nan 8.180 nan 0.000 0.498 860 A N 0.031 122.765 122.820 -0.142 0.000 1.933 860 A HA -0.257 4.064 4.320 0.002 0.000 0.218 860 A C 1.928 179.372 177.584 -0.234 0.000 1.175 860 A CA 1.982 53.808 52.037 -0.351 0.000 0.628 860 A CB -0.843 18.056 19.000 -0.169 0.000 0.814 860 A HN 0.582 nan 8.150 nan 0.000 0.444 861 Q N -0.862 118.868 119.800 -0.117 0.000 2.123 861 Q HA -0.107 4.234 4.340 0.002 0.000 0.199 861 Q C 1.111 177.059 176.000 -0.087 0.000 0.966 861 Q CA 1.433 57.186 55.803 -0.085 0.000 0.845 861 Q CB -0.100 28.613 28.738 -0.043 0.000 0.907 861 Q HN 0.675 nan 8.270 nan 0.000 0.439 862 N N -0.224 118.428 118.700 -0.080 0.000 2.336 862 N HA 0.043 4.784 4.740 0.002 0.000 0.189 862 N C 1.181 176.642 175.510 -0.081 0.000 1.113 862 N CA 0.099 53.118 53.050 -0.051 0.000 0.858 862 N CB 0.289 38.779 38.487 0.006 0.000 0.970 862 N HN 0.110 nan 8.380 nan 0.000 0.471 863 I N 1.598 122.059 120.570 -0.181 0.000 2.194 863 I HA -0.170 4.001 4.170 0.002 0.000 0.246 863 I C -0.767 175.278 176.117 -0.121 0.000 1.093 863 I CA 1.437 62.609 61.300 -0.213 0.000 1.355 863 I CB -1.591 36.150 38.000 -0.431 0.000 1.046 863 I HN 0.040 nan 8.210 nan 0.000 0.413 864 P HA -0.109 nan 4.420 nan 0.000 0.218 864 P C 1.723 178.981 177.300 -0.069 0.000 1.148 864 P CA 1.493 64.542 63.100 -0.084 0.000 0.822 864 P CB -0.127 31.527 31.700 -0.077 0.000 0.784 865 T N -0.631 113.889 114.554 -0.055 0.000 2.737 865 T HA -0.108 4.243 4.350 0.002 0.000 0.265 865 T C 1.916 176.598 174.700 -0.031 0.000 1.038 865 T CA 1.638 63.714 62.100 -0.040 0.000 1.144 865 T CB -0.922 67.931 68.868 -0.024 0.000 0.866 865 T HN 0.046 nan 8.240 nan 0.000 0.434 866 A N 0.932 123.744 122.820 -0.014 0.000 1.933 866 A HA 0.006 4.328 4.320 0.002 0.000 0.218 866 A C 2.273 179.848 177.584 -0.014 0.000 1.175 866 A CA 1.080 53.124 52.037 0.011 0.000 0.628 866 A CB -0.785 18.253 19.000 0.063 0.000 0.814 866 A HN 0.517 nan 8.150 nan 0.000 0.444 867 I N -0.841 119.705 120.570 -0.040 0.000 2.179 867 I HA -0.287 3.884 4.170 0.002 0.000 0.242 867 I C 2.747 178.783 176.117 -0.136 0.000 1.088 867 I CA 1.816 63.072 61.300 -0.073 0.000 1.357 867 I CB -0.208 37.746 38.000 -0.077 0.000 1.051 867 I HN 0.372 nan 8.210 nan 0.000 0.409 868 Q N 0.861 120.583 119.800 -0.129 0.000 2.167 868 Q HA -0.217 4.125 4.340 0.002 0.000 0.202 868 Q C 2.067 177.989 176.000 -0.130 0.000 0.970 868 Q CA 1.646 57.354 55.803 -0.159 0.000 0.855 868 Q CB -0.152 28.517 28.738 -0.115 0.000 0.911 868 Q HN 0.484 nan 8.270 nan 0.000 0.438 869 Q N -1.014 118.740 119.800 -0.077 0.000 2.050 869 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 869 Q C 2.072 178.046 176.000 -0.045 0.000 0.980 869 Q CA 1.790 57.566 55.803 -0.044 0.000 0.840 869 Q CB -0.052 28.678 28.738 -0.013 0.000 0.898 869 Q HN 0.270 nan 8.270 nan 0.000 0.424 870 V N 0.951 120.835 119.914 -0.051 0.000 2.343 870 V HA -0.274 3.847 4.120 0.002 0.000 0.247 870 V C 2.204 178.248 176.094 -0.083 0.000 1.051 870 V CA 1.794 64.074 62.300 -0.033 0.000 1.036 870 V CB -0.551 31.265 31.823 -0.012 0.000 0.654 870 V HN 0.302 nan 8.190 nan 0.000 0.451 871 R N 0.835 121.189 120.500 -0.243 0.000 2.083 871 R HA -0.179 4.162 4.340 0.002 0.000 0.237 871 R C 2.630 178.815 176.300 -0.192 0.000 1.137 871 R CA 1.904 57.713 56.100 -0.485 0.000 0.951 871 R CB -0.644 29.135 30.300 -0.869 0.000 0.851 871 R HN 0.706 nan 8.270 nan 0.000 0.434 872 S N 0.633 116.260 115.700 -0.121 0.000 2.402 872 S HA -0.082 4.390 4.470 0.002 0.000 0.229 872 S C 1.980 176.591 174.600 0.019 0.000 1.021 872 S CA 0.906 59.085 58.200 -0.036 0.000 0.974 872 S CB -0.258 62.922 63.200 -0.033 0.000 0.800 872 S HN 0.225 nan 8.310 nan 0.000 0.484 873 L N 0.283 121.521 121.223 0.025 0.000 2.209 873 L HA 0.236 4.577 4.340 0.002 0.000 0.207 873 L C 2.479 179.415 176.870 0.109 0.000 1.094 873 L CA 0.614 55.492 54.840 0.062 0.000 0.790 873 L CB -0.362 41.732 42.059 0.058 0.000 0.932 873 L HN 0.286 nan 8.230 nan 0.000 0.447 874 I N -0.699 119.950 120.570 0.132 0.000 2.202 874 I HA -0.057 4.114 4.170 0.002 0.000 0.242 874 I C 1.358 177.602 176.117 0.212 0.000 1.091 874 I CA 1.021 62.448 61.300 0.211 0.000 1.368 874 I CB -0.396 37.740 38.000 0.226 0.000 1.058 874 I HN 0.422 nan 8.210 nan 0.000 0.410 875 G N 0.376 109.294 108.800 0.197 0.000 2.384 875 G HA2 -0.185 3.776 3.960 0.002 0.000 0.204 875 G HA3 -0.185 3.776 3.960 0.002 0.000 0.204 875 G C -0.735 174.293 174.900 0.212 0.000 1.237 875 G CA -0.688 44.513 45.100 0.168 0.000 1.060 875 G HN 0.115 nan 8.290 nan 0.000 0.514 876 N N 2.608 121.395 118.700 0.145 0.000 2.671 876 N HA 0.348 5.090 4.740 0.002 0.000 0.274 876 N C 0.010 175.557 175.510 0.062 0.000 1.188 876 N CA 0.436 53.562 53.050 0.125 0.000 1.065 876 N CB 0.353 38.890 38.487 0.083 0.000 1.415 876 N HN 0.482 nan 8.380 nan 0.000 0.511 877 E N 0.335 120.532 120.200 -0.006 0.000 2.404 877 E HA 0.300 4.651 4.350 0.002 0.000 0.264 877 E C -0.460 175.848 176.600 -0.487 0.000 0.946 877 E CA -0.628 55.569 56.400 -0.339 0.000 0.806 877 E CB 1.312 30.588 29.700 -0.706 0.000 1.334 877 E HN 0.279 nan 8.360 nan 0.000 0.429 878 E N 0.913 120.800 120.200 -0.521 0.000 2.089 878 E HA 0.317 4.668 4.350 0.002 0.000 0.284 878 E C -0.892 175.361 176.600 -0.578 0.000 1.023 878 E CA -0.082 56.109 56.400 -0.348 0.000 0.819 878 E CB 0.389 30.028 29.700 -0.101 0.000 1.076 878 E HN 0.146 nan 8.360 nan 0.000 0.396 879 F N 2.255 122.136 119.950 -0.115 0.000 2.507 879 F HA 0.492 5.020 4.527 0.002 0.000 0.327 879 F C -0.189 175.538 175.800 -0.122 0.000 1.068 879 F CA -1.155 56.771 58.000 -0.123 0.000 0.965 879 F CB 1.007 39.943 39.000 -0.107 0.000 1.192 879 F HN 0.260 nan 8.300 nan 0.000 0.476 880 L N 1.493 122.748 121.223 0.053 0.000 2.354 880 L HA 0.459 4.801 4.340 0.002 0.000 0.269 880 L C -1.141 175.579 176.870 -0.251 0.000 1.005 880 L CA -0.493 54.246 54.840 -0.168 0.000 0.819 880 L CB 1.780 43.629 42.059 -0.351 0.000 1.311 880 L HN 0.509 nan 8.230 nan 0.000 0.423 881 D N 1.544 121.775 120.400 -0.282 0.000 2.316 881 D HA 0.186 4.827 4.640 0.002 0.000 0.245 881 D C -0.437 175.663 176.300 -0.335 0.000 1.171 881 D CA 0.381 54.258 54.000 -0.206 0.000 0.856 881 D CB 0.573 41.303 40.800 -0.116 0.000 1.090 881 D HN 0.391 nan 8.370 nan 0.000 0.476 882 Y N 2.681 122.967 120.300 -0.024 0.000 2.507 882 Y HA 0.218 4.769 4.550 0.002 0.000 0.254 882 Y C 0.453 176.317 175.900 -0.060 0.000 1.171 882 Y CA -0.480 57.598 58.100 -0.037 0.000 1.238 882 Y CB 0.050 38.479 38.460 -0.052 0.000 1.148 882 Y HN 0.261 nan 8.280 nan 0.000 0.525 883 M N 0.000 119.624 119.600 0.041 0.000 2.572 883 M HA 0.000 4.481 4.480 0.002 0.000 0.227 883 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 883 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 883 M HN 0.000 nan 8.290 nan 0.000 0.411