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 2i7n_1_B DATA FIRST_RESID 234 DATA SEQUENCE PPFPWFGMDI GGTLVKLVYF EPKDIXXXXX XXXXXXXKSI RKYLTSNTAY DATA SEQUENCE GKTGIRDVHL ELKNLTMXXR KGNLHFIRFP SCAMHRFIQM XXXXXXXXXX DATA SEQUENCE XXXCATGGGA FKFEEDFRMI ADLQLHKLDE LDCLIQGLLY VDSVGFNGKP DATA SEQUENCE ECYYFENPTN PELCQKKPYC LDNPYPMLLV NMGSGVSILA VYSKDNYKRV DATA SEQUENCE TGTSLGGGTF LGLCCLLTGC ETFEEALEMA AKGDSTNVDK LVKDIYGGDY DATA SEQUENCE ERFGLQGSAV ASSFGNMMSK EKRDSISKED LARATLVTIT NNIGSIARMC DATA SEQUENCE ALNENIDRVV FVGNFLRINM VSMKLLAYAM DFWSKGQLKA LFLEHEGYFG DATA SEQUENCE AVGALLELFK 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 234 P HA 0.000 nan 4.420 nan 0.000 0.216 234 P C 0.000 177.499 177.300 0.332 0.000 1.155 234 P CA 0.000 63.225 63.100 0.208 0.000 0.800 234 P CB 0.000 31.735 31.700 0.058 0.000 0.726 235 P HA 0.408 nan 4.420 nan 0.000 0.288 235 P C -0.425 176.873 177.300 -0.005 0.000 1.267 235 P CA -0.300 62.900 63.100 0.168 0.000 0.815 235 P CB 0.672 32.472 31.700 0.167 0.000 0.989 236 F N 3.174 123.060 119.950 -0.107 0.000 2.586 236 F HA 0.210 4.733 4.527 -0.006 0.000 0.344 236 F C -1.283 174.499 175.800 -0.029 0.000 1.188 236 F CA 0.355 58.152 58.000 -0.339 0.000 1.359 236 F CB -1.023 37.792 39.000 -0.308 0.000 1.129 236 F HN 0.395 nan 8.300 nan 0.000 0.609 237 P HA -0.165 nan 4.420 nan 0.000 0.041 237 P C -1.865 175.779 177.300 0.573 0.000 0.994 237 P CA -0.480 62.906 63.100 0.476 0.000 1.024 237 P CB -0.669 31.418 31.700 0.645 0.000 1.853 238 W N 4.762 126.220 121.300 0.264 0.000 2.416 238 W HA 0.447 5.103 4.660 -0.006 0.000 0.318 238 W C 0.350 176.929 176.519 0.100 0.000 1.150 238 W CA 0.209 57.628 57.345 0.123 0.000 1.392 238 W CB -0.254 29.196 29.460 -0.015 0.000 1.311 238 W HN 0.123 nan 8.180 nan 0.000 0.436 239 F N 0.989 121.136 119.950 0.329 0.000 2.594 239 F HA 0.815 5.338 4.527 -0.006 0.000 0.335 239 F C 0.858 176.735 175.800 0.128 0.000 1.058 239 F CA -1.332 56.830 58.000 0.270 0.000 0.981 239 F CB 1.739 40.906 39.000 0.279 0.000 1.289 239 F HN 0.208 nan 8.300 nan 0.000 0.490 240 G N 1.233 110.226 108.800 0.322 0.000 2.740 240 G HA2 0.647 4.603 3.960 -0.006 0.000 0.296 240 G HA3 0.647 4.603 3.960 -0.006 0.000 0.296 240 G C -1.710 173.287 174.900 0.162 0.000 1.439 240 G CA -0.716 44.478 45.100 0.156 0.000 1.066 240 G HN 0.421 nan 8.290 nan 0.000 0.527 241 M N 1.762 121.418 119.600 0.094 0.000 2.457 241 M HA 0.371 4.847 4.480 -0.006 0.000 0.300 241 M C -1.744 174.535 176.300 -0.035 0.000 1.141 241 M CA -0.852 54.474 55.300 0.044 0.000 0.901 241 M CB 3.123 35.765 32.600 0.069 0.000 1.687 241 M HN 0.459 nan 8.290 nan 0.000 0.449 242 D N 3.892 124.244 120.400 -0.081 0.000 2.446 242 D HA 0.397 5.033 4.640 -0.006 0.000 0.251 242 D C -1.205 174.991 176.300 -0.173 0.000 1.137 242 D CA -0.246 53.686 54.000 -0.114 0.000 0.890 242 D CB 0.716 41.455 40.800 -0.102 0.000 1.071 242 D HN 0.536 nan 8.370 nan 0.000 0.528 243 I N 3.186 123.656 120.570 -0.167 0.000 2.269 243 I HA 0.335 4.501 4.170 -0.006 0.000 0.293 243 I C 1.242 177.277 176.117 -0.136 0.000 1.106 243 I CA -0.621 60.567 61.300 -0.186 0.000 1.248 243 I CB 1.172 39.070 38.000 -0.171 0.000 1.444 243 I HN 0.224 nan 8.210 nan 0.000 0.497 244 G N 3.203 111.921 108.800 -0.137 0.000 2.476 244 G HA2 0.359 4.316 3.960 -0.006 0.000 0.286 244 G HA3 0.359 4.316 3.960 -0.006 0.000 0.286 244 G C 1.017 175.908 174.900 -0.015 0.000 1.177 244 G CA -0.496 44.558 45.100 -0.077 0.000 0.870 244 G HN 0.714 nan 8.290 nan 0.000 0.528 245 G N -1.027 107.794 108.800 0.035 0.000 2.653 245 G HA2 0.137 4.093 3.960 -0.006 0.000 0.212 245 G HA3 0.137 4.093 3.960 -0.006 0.000 0.212 245 G C 0.939 175.893 174.900 0.090 0.000 1.138 245 G CA 1.511 46.671 45.100 0.101 0.000 0.782 245 G HN 0.603 nan 8.290 nan 0.000 0.535 246 T N -1.158 113.416 114.554 0.034 0.000 3.388 246 T HA 0.281 4.627 4.350 -0.006 0.000 0.254 246 T C 0.314 175.003 174.700 -0.018 0.000 1.002 246 T CA -0.305 61.813 62.100 0.029 0.000 1.164 246 T CB 0.185 69.067 68.868 0.023 0.000 1.184 246 T HN 0.022 nan 8.240 nan 0.000 0.399 247 L N 2.436 123.612 121.223 -0.078 0.000 2.334 247 L HA 0.736 5.072 4.340 -0.006 0.000 0.273 247 L C -1.536 175.177 176.870 -0.262 0.000 1.013 247 L CA -0.787 53.962 54.840 -0.151 0.000 0.816 247 L CB 1.783 43.755 42.059 -0.145 0.000 1.278 247 L HN 0.004 nan 8.230 nan 0.000 0.431 248 V N 3.457 123.107 119.914 -0.441 0.000 2.459 248 V HA 0.459 4.575 4.120 -0.006 0.000 0.295 248 V C -0.612 175.096 176.094 -0.644 0.000 1.029 248 V CA -0.747 61.176 62.300 -0.629 0.000 0.874 248 V CB 1.721 32.910 31.823 -1.057 0.000 0.985 248 V HN 0.609 nan 8.190 nan 0.000 0.438 249 K N 4.040 124.184 120.400 -0.427 0.000 2.292 249 K HA 0.762 5.079 4.320 -0.006 0.000 0.257 249 K C -1.171 175.365 176.600 -0.107 0.000 0.940 249 K CA -0.368 55.763 56.287 -0.262 0.000 0.811 249 K CB 1.798 34.124 32.500 -0.290 0.000 1.120 249 K HN 0.508 nan 8.250 nan 0.000 0.428 250 L N 3.501 124.752 121.223 0.047 0.000 2.385 250 L HA 0.662 4.999 4.340 -0.006 0.000 0.273 250 L C -1.359 175.618 176.870 0.180 0.000 0.990 250 L CA -0.881 54.036 54.840 0.130 0.000 0.821 250 L CB 1.972 44.121 42.059 0.150 0.000 1.279 250 L HN 0.462 nan 8.230 nan 0.000 0.412 251 V N 2.592 122.588 119.914 0.136 0.000 2.604 251 V HA 0.648 4.764 4.120 -0.006 0.000 0.305 251 V C -1.380 174.740 176.094 0.043 0.000 1.043 251 V CA -0.690 61.581 62.300 -0.049 0.000 0.888 251 V CB 1.359 33.081 31.823 -0.169 0.000 0.995 251 V HN 0.845 nan 8.190 nan 0.000 0.429 252 Y N 4.922 125.123 120.300 -0.164 0.000 2.386 252 Y HA 0.674 5.220 4.550 -0.006 0.000 0.334 252 Y C -1.470 174.437 175.900 0.011 0.000 1.002 252 Y CA -1.336 56.625 58.100 -0.232 0.000 1.068 252 Y CB 2.090 40.284 38.460 -0.444 0.000 1.203 252 Y HN 0.814 nan 8.280 nan 0.000 0.443 253 F N 7.074 126.594 119.950 -0.716 0.000 2.375 253 F HA 0.296 4.819 4.527 -0.006 0.000 0.362 253 F C 0.019 175.328 175.800 -0.818 0.000 1.129 253 F CA -0.443 57.276 58.000 -0.469 0.000 1.154 253 F CB 0.403 39.404 39.000 0.002 0.000 1.205 253 F HN 0.639 nan 8.300 nan 0.000 0.513 254 E N 8.552 128.156 120.200 -0.992 0.000 2.105 254 E HA 0.276 4.623 4.350 -0.006 0.000 0.285 254 E C -2.574 173.647 176.600 -0.632 0.000 1.055 254 E CA -2.197 53.829 56.400 -0.623 0.000 0.843 254 E CB 0.693 30.388 29.700 -0.007 0.000 1.067 254 E HN 0.329 nan 8.360 nan 0.000 0.398 255 P HA 0.024 nan 4.420 nan 0.000 0.268 255 P C -1.169 176.035 177.300 -0.161 0.000 1.204 255 P CA 0.186 63.144 63.100 -0.237 0.000 0.768 255 P CB 0.523 32.193 31.700 -0.051 0.000 0.842 256 K N 2.526 122.861 120.400 -0.109 0.000 2.211 256 K HA 0.202 4.519 4.320 -0.006 0.000 0.275 256 K C -0.386 176.195 176.600 -0.030 0.000 1.024 256 K CA -0.535 55.718 56.287 -0.057 0.000 0.887 256 K CB 0.578 33.057 32.500 -0.034 0.000 1.084 256 K HN 0.544 nan 8.250 nan 0.000 0.463 257 D N 3.138 123.517 120.400 -0.035 0.000 4.201 257 D HA -0.170 4.467 4.640 -0.006 0.000 0.238 257 D C 0.039 176.308 176.300 -0.051 0.000 1.070 257 D CA 0.190 54.172 54.000 -0.031 0.000 1.208 257 D CB 0.057 40.851 40.800 -0.010 0.000 0.825 257 D HN 0.333 nan 8.370 nan 0.000 0.404 272 S N 0.487 116.192 115.700 0.009 0.000 2.489 272 S HA -0.027 4.439 4.470 -0.006 0.000 0.228 272 S C 1.710 176.334 174.600 0.041 0.000 0.995 272 S CA 0.606 58.814 58.200 0.013 0.000 0.934 272 S CB -0.257 62.934 63.200 -0.014 0.000 0.771 272 S HN 0.120 nan 8.310 nan 0.000 0.522 273 I N 2.299 122.892 120.570 0.038 0.000 2.353 273 I HA 0.027 4.193 4.170 -0.006 0.000 0.248 273 I C 2.713 178.870 176.117 0.067 0.000 1.119 273 I CA 0.855 62.198 61.300 0.072 0.000 1.417 273 I CB -0.468 37.563 38.000 0.051 0.000 1.078 273 I HN 0.200 nan 8.210 nan 0.000 0.421 274 R N 0.853 121.373 120.500 0.034 0.000 2.081 274 R HA -0.155 4.181 4.340 -0.006 0.000 0.235 274 R C 2.181 178.494 176.300 0.022 0.000 1.131 274 R CA 1.331 57.438 56.100 0.012 0.000 0.960 274 R CB -0.476 29.858 30.300 0.056 0.000 0.856 274 R HN 0.366 nan 8.270 nan 0.000 0.436 275 K N -0.223 120.208 120.400 0.051 0.000 2.097 275 K HA -0.181 4.135 4.320 -0.006 0.000 0.205 275 K C 2.024 178.679 176.600 0.091 0.000 1.050 275 K CA 1.282 57.602 56.287 0.054 0.000 0.938 275 K CB -0.298 32.234 32.500 0.053 0.000 0.718 275 K HN 0.142 nan 8.250 nan 0.000 0.442 276 Y N 2.067 122.370 120.300 0.006 0.000 2.165 276 Y HA -0.200 4.347 4.550 -0.006 0.000 0.286 276 Y C 1.708 177.687 175.900 0.131 0.000 1.155 276 Y CA 1.329 59.456 58.100 0.046 0.000 1.164 276 Y CB -0.267 38.221 38.460 0.046 0.000 0.978 276 Y HN -0.075 nan 8.280 nan 0.000 0.513 277 L N -1.260 119.953 121.223 -0.017 0.000 2.023 277 L HA -0.199 4.137 4.340 -0.006 0.000 0.205 277 L C 2.319 179.162 176.870 -0.045 0.000 1.073 277 L CA 1.865 56.690 54.840 -0.025 0.000 0.745 277 L CB -1.052 40.882 42.059 -0.209 0.000 0.900 277 L HN 0.109 nan 8.230 nan 0.000 0.435 278 T N -0.799 113.706 114.554 -0.082 0.000 2.821 278 T HA -0.125 4.221 4.350 -0.006 0.000 0.267 278 T C 1.829 176.499 174.700 -0.050 0.000 1.046 278 T CA 1.527 63.587 62.100 -0.068 0.000 1.139 278 T CB -0.212 68.637 68.868 -0.031 0.000 0.871 278 T HN 0.456 nan 8.240 nan 0.000 0.454 279 S N 0.697 116.361 115.700 -0.060 0.000 2.631 279 S HA 0.198 4.664 4.470 -0.006 0.000 0.217 279 S C 0.121 174.639 174.600 -0.138 0.000 0.958 279 S CA -0.621 57.541 58.200 -0.064 0.000 0.920 279 S CB -0.242 62.944 63.200 -0.024 0.000 0.776 279 S HN 0.302 nan 8.310 nan 0.000 0.517 280 N N -0.146 118.404 118.700 -0.250 0.000 2.260 280 N HA 0.454 5.190 4.740 -0.006 0.000 0.293 280 N C -0.093 175.103 175.510 -0.522 0.000 1.058 280 N CA -0.604 52.169 53.050 -0.461 0.000 0.824 280 N CB 1.961 39.960 38.487 -0.814 0.000 1.551 280 N HN -0.070 nan 8.380 nan 0.000 0.475 281 T N -0.688 113.627 114.554 -0.398 0.000 3.040 281 T HA 0.374 4.720 4.350 -0.006 0.000 0.252 281 T C 0.339 174.864 174.700 -0.292 0.000 1.064 281 T CA 0.261 62.222 62.100 -0.231 0.000 1.110 281 T CB 0.285 69.098 68.868 -0.091 0.000 0.921 281 T HN 0.581 nan 8.240 nan 0.000 0.480 282 A N 0.813 123.360 122.820 -0.455 0.000 2.401 282 A HA 0.773 5.090 4.320 -0.006 0.000 0.310 282 A C -1.786 175.491 177.584 -0.510 0.000 1.075 282 A CA -0.747 51.119 52.037 -0.285 0.000 0.746 282 A CB 1.118 20.060 19.000 -0.095 0.000 1.277 282 A HN 0.291 nan 8.150 nan 0.000 0.425 283 Y N -0.262 120.043 120.300 0.008 0.000 2.462 283 Y HA 0.537 5.083 4.550 -0.006 0.000 0.346 283 Y C 1.237 177.175 175.900 0.063 0.000 0.976 283 Y CA -0.328 57.792 58.100 0.032 0.000 1.044 283 Y CB 2.036 40.507 38.460 0.018 0.000 1.230 283 Y HN 1.362 nan 8.280 nan 0.000 0.455 284 G N 2.143 111.089 108.800 0.244 0.000 2.337 284 G HA2 -0.415 3.541 3.960 -0.006 0.000 0.290 284 G HA3 -0.415 3.541 3.960 -0.006 0.000 0.290 284 G C 0.533 175.489 174.900 0.092 0.000 1.003 284 G CA 1.018 46.199 45.100 0.134 0.000 0.825 284 G HN 0.846 nan 8.290 nan 0.000 0.509 285 K N -3.077 117.375 120.400 0.086 0.000 3.130 285 K HA -0.263 4.053 4.320 -0.006 0.000 0.282 285 K C 1.216 177.865 176.600 0.081 0.000 1.145 285 K CA 1.627 57.955 56.287 0.067 0.000 0.831 285 K CB -1.905 30.627 32.500 0.054 0.000 1.226 285 K HN 0.627 nan 8.250 nan 0.000 0.478 286 T N -2.433 112.186 114.554 0.108 0.000 3.525 286 T HA 0.099 4.445 4.350 -0.006 0.000 0.286 286 T C 0.899 175.710 174.700 0.185 0.000 0.944 286 T CA 0.159 62.335 62.100 0.127 0.000 1.063 286 T CB 0.334 69.272 68.868 0.116 0.000 1.179 286 T HN 0.374 nan 8.240 nan 0.000 0.493 287 G N 1.481 110.412 108.800 0.217 0.000 2.554 287 G HA2 0.552 4.508 3.960 -0.006 0.000 0.238 287 G HA3 0.552 4.508 3.960 -0.006 0.000 0.238 287 G C -0.720 174.394 174.900 0.357 0.000 1.259 287 G CA -0.051 45.250 45.100 0.334 0.000 0.843 287 G HN 0.452 nan 8.290 nan 0.000 0.582 288 I N 0.202 120.991 120.570 0.365 0.000 2.619 288 I HA 0.386 4.552 4.170 -0.006 0.000 0.292 288 I C -0.110 176.212 176.117 0.342 0.000 1.100 288 I CA -0.808 60.673 61.300 0.302 0.000 1.043 288 I CB 2.735 40.862 38.000 0.212 0.000 1.239 288 I HN 0.432 nan 8.210 nan 0.000 0.420 289 R N 4.675 125.372 120.500 0.328 0.000 2.275 289 R HA 0.263 4.599 4.340 -0.006 0.000 0.326 289 R C -1.136 175.289 176.300 0.208 0.000 0.973 289 R CA -0.612 55.674 56.100 0.311 0.000 0.854 289 R CB 0.755 31.295 30.300 0.400 0.000 1.156 289 R HN 0.514 nan 8.270 nan 0.000 0.487 290 D N 5.371 125.865 120.400 0.157 0.000 2.441 290 D HA -0.018 4.618 4.640 -0.006 0.000 0.243 290 D C 1.434 177.732 176.300 -0.004 0.000 1.257 290 D CA 0.132 54.163 54.000 0.052 0.000 1.027 290 D CB 1.213 41.938 40.800 -0.125 0.000 1.084 290 D HN 0.331 nan 8.370 nan 0.000 0.514 291 V N 2.217 122.194 119.914 0.106 0.000 2.490 291 V HA -0.299 3.817 4.120 -0.006 0.000 0.250 291 V C 2.136 178.289 176.094 0.099 0.000 1.061 291 V CA 1.932 64.306 62.300 0.124 0.000 1.064 291 V CB -0.901 31.004 31.823 0.136 0.000 0.670 291 V HN 0.678 nan 8.190 nan 0.000 0.461 292 H N -0.417 118.700 119.070 0.077 0.000 2.489 292 H HA -0.037 4.515 4.556 -0.006 0.000 0.293 292 H C 1.760 177.191 175.328 0.171 0.000 1.066 292 H CA 1.487 57.588 56.048 0.089 0.000 1.305 292 H CB -0.464 29.325 29.762 0.044 0.000 1.386 292 H HN 0.399 nan 8.280 nan 0.000 0.551 293 L N 0.244 121.169 121.223 -0.496 0.000 2.529 293 L HA 0.080 4.416 4.340 -0.006 0.000 0.223 293 L C 0.964 177.810 176.870 -0.040 0.000 1.113 293 L CA -0.005 54.492 54.840 -0.573 0.000 0.861 293 L CB -0.181 41.160 42.059 -1.197 0.000 1.012 293 L HN 0.362 nan 8.230 nan 0.000 0.461 294 E N 1.911 122.202 120.200 0.150 0.000 2.608 294 E HA -0.020 4.327 4.350 -0.006 0.000 0.259 294 E C -0.669 176.099 176.600 0.280 0.000 0.951 294 E CA 0.069 56.611 56.400 0.237 0.000 0.945 294 E CB 0.493 30.252 29.700 0.099 0.000 0.916 294 E HN 0.238 nan 8.360 nan 0.000 0.477 295 L N 5.692 127.072 121.223 0.263 0.000 2.265 295 L HA 0.353 4.690 4.340 -0.006 0.000 0.289 295 L C 0.126 177.062 176.870 0.109 0.000 1.033 295 L CA -0.531 54.445 54.840 0.226 0.000 0.814 295 L CB 1.098 43.294 42.059 0.228 0.000 1.203 295 L HN 0.419 nan 8.230 nan 0.000 0.423 296 K N 2.911 123.371 120.400 0.100 0.000 2.123 296 K HA 0.377 4.694 4.320 -0.006 0.000 0.248 296 K C 0.107 176.748 176.600 0.069 0.000 0.969 296 K CA -0.866 55.453 56.287 0.054 0.000 0.882 296 K CB 0.912 33.437 32.500 0.042 0.000 1.080 296 K HN 0.509 nan 8.250 nan 0.000 0.441 297 N N 0.391 119.125 118.700 0.057 0.000 2.725 297 N HA -0.214 4.522 4.740 -0.006 0.000 0.249 297 N C -0.858 174.716 175.510 0.107 0.000 1.103 297 N CA 0.508 53.600 53.050 0.070 0.000 0.707 297 N CB -1.309 37.209 38.487 0.053 0.000 1.043 297 N HN 0.343 nan 8.380 nan 0.000 0.553 298 L N 0.722 122.042 121.223 0.163 0.000 2.350 298 L HA 0.393 4.729 4.340 -0.006 0.000 0.275 298 L C 0.262 177.309 176.870 0.296 0.000 1.099 298 L CA 0.272 55.245 54.840 0.222 0.000 0.808 298 L CB 1.372 43.610 42.059 0.298 0.000 1.149 298 L HN 0.088 nan 8.230 nan 0.000 0.442 299 T N 6.251 120.915 114.554 0.183 0.000 2.809 299 T HA 0.553 4.899 4.350 -0.006 0.000 0.296 299 T C -0.012 174.676 174.700 -0.020 0.000 1.015 299 T CA -0.332 61.853 62.100 0.142 0.000 0.954 299 T CB 0.609 69.527 68.868 0.083 0.000 0.950 299 T HN 0.511 nan 8.240 nan 0.000 0.450 304 K N 0.733 121.300 120.400 0.278 0.000 2.218 304 K HA 0.624 4.941 4.320 -0.006 0.000 0.276 304 K C 0.183 176.912 176.600 0.213 0.000 1.022 304 K CA -0.198 56.241 56.287 0.253 0.000 0.946 304 K CB 1.514 34.095 32.500 0.134 0.000 1.000 304 K HN 0.741 nan 8.250 nan 0.000 0.468 305 G N 1.436 110.329 108.800 0.154 0.000 2.489 305 G HA2 0.188 4.144 3.960 -0.006 0.000 0.305 305 G HA3 0.188 4.144 3.960 -0.006 0.000 0.305 305 G C -1.694 173.053 174.900 -0.255 0.000 1.311 305 G CA -0.778 44.124 45.100 -0.330 0.000 0.813 305 G HN 0.501 nan 8.290 nan 0.000 0.480 306 N N -0.347 118.089 118.700 -0.440 0.000 2.269 306 N HA 0.536 5.272 4.740 -0.006 0.000 0.304 306 N C -1.471 173.843 175.510 -0.328 0.000 1.072 306 N CA -0.511 52.384 53.050 -0.258 0.000 0.802 306 N CB 2.651 40.989 38.487 -0.249 0.000 1.348 306 N HN 0.408 nan 8.380 nan 0.000 0.484 307 L N 2.881 124.017 121.223 -0.144 0.000 2.272 307 L HA 0.321 4.658 4.340 -0.006 0.000 0.289 307 L C -0.340 176.309 176.870 -0.368 0.000 1.032 307 L CA -0.297 54.468 54.840 -0.124 0.000 0.810 307 L CB 0.064 42.157 42.059 0.058 0.000 1.205 307 L HN 0.458 nan 8.230 nan 0.000 0.422 308 H N 4.966 123.903 119.070 -0.222 0.000 2.479 308 H HA 0.397 4.949 4.556 -0.006 0.000 0.335 308 H C -1.233 173.810 175.328 -0.475 0.000 1.142 308 H CA -0.294 55.674 56.048 -0.134 0.000 1.234 308 H CB 1.322 31.119 29.762 0.059 0.000 1.503 308 H HN 0.414 nan 8.280 nan 0.000 0.510 309 F N 2.292 122.238 119.950 -0.006 0.000 2.460 309 F HA 0.415 4.938 4.527 -0.006 0.000 0.341 309 F C 0.139 175.900 175.800 -0.064 0.000 1.130 309 F CA -0.507 57.340 58.000 -0.254 0.000 0.962 309 F CB 0.962 39.431 39.000 -0.885 0.000 1.171 309 F HN 0.213 nan 8.300 nan 0.000 0.436 310 I N 3.955 124.670 120.570 0.240 0.000 2.740 310 I HA 0.690 4.856 4.170 -0.006 0.000 0.303 310 I C -0.680 175.637 176.117 0.335 0.000 1.044 310 I CA -1.048 60.419 61.300 0.279 0.000 1.064 310 I CB 2.588 40.680 38.000 0.153 0.000 1.249 310 I HN 0.586 nan 8.210 nan 0.000 0.433 311 R N 4.073 124.736 120.500 0.272 0.000 2.740 311 R HA 0.841 5.178 4.340 -0.006 0.000 0.273 311 R C -1.816 174.574 176.300 0.150 0.000 0.998 311 R CA -0.740 55.404 56.100 0.073 0.000 0.900 311 R CB 2.139 32.486 30.300 0.078 0.000 1.223 311 R HN 0.572 nan 8.270 nan 0.000 0.466 312 F N -2.723 117.218 119.950 -0.016 0.000 2.725 312 F HA 0.556 5.080 4.527 -0.006 0.000 0.309 312 F C -3.200 172.576 175.800 -0.040 0.000 1.132 312 F CA -2.875 55.118 58.000 -0.011 0.000 0.957 312 F CB 0.683 39.673 39.000 -0.016 0.000 1.286 312 F HN 0.352 nan 8.300 nan 0.000 0.440 313 P HA 0.090 nan 4.420 nan 0.000 0.266 313 P C 0.655 178.060 177.300 0.175 0.000 1.193 313 P CA 0.470 63.655 63.100 0.141 0.000 0.770 313 P CB 0.855 32.648 31.700 0.154 0.000 0.836 314 S N -0.022 115.716 115.700 0.064 0.000 2.547 314 S HA -0.124 4.343 4.470 -0.006 0.000 0.235 314 S C 1.458 176.158 174.600 0.166 0.000 0.980 314 S CA 0.714 58.932 58.200 0.030 0.000 0.941 314 S CB -1.297 61.924 63.200 0.035 0.000 0.763 314 S HN 0.471 nan 8.310 nan 0.000 0.532 315 C N 1.878 121.299 119.300 0.202 0.000 2.476 315 C HA 0.307 4.763 4.460 -0.006 0.000 0.278 315 C C 2.944 178.072 174.990 0.230 0.000 1.274 315 C CA 0.404 59.557 59.018 0.225 0.000 1.713 315 C CB -1.560 26.281 27.740 0.168 0.000 2.039 315 C HN 0.734 nan 8.230 nan 0.000 0.484 316 A N -0.018 122.926 122.820 0.206 0.000 2.265 316 A HA 0.049 4.365 4.320 -0.006 0.000 0.213 316 A C 1.742 179.401 177.584 0.127 0.000 1.255 316 A CA 0.582 52.702 52.037 0.138 0.000 0.862 316 A CB -0.516 18.515 19.000 0.051 0.000 0.852 316 A HN 0.517 nan 8.150 nan 0.000 0.484 317 M N -0.990 118.736 119.600 0.210 0.000 2.229 317 M HA -0.082 4.394 4.480 -0.006 0.000 0.264 317 M C 1.702 178.142 176.300 0.232 0.000 1.063 317 M CA 1.911 57.315 55.300 0.173 0.000 1.114 317 M CB -0.667 31.787 32.600 -0.244 0.000 1.387 317 M HN 0.652 nan 8.290 nan 0.000 0.420 318 H N -0.092 119.093 119.070 0.191 0.000 2.357 318 H HA 0.017 4.570 4.556 -0.006 0.000 0.301 318 H C 1.911 177.264 175.328 0.042 0.000 1.082 318 H CA 2.117 58.248 56.048 0.138 0.000 1.342 318 H CB 0.050 29.900 29.762 0.146 0.000 1.389 318 H HN 0.400 nan 8.280 nan 0.000 0.511 319 R N -0.970 119.516 120.500 -0.024 0.000 2.081 319 R HA -0.119 4.218 4.340 -0.006 0.000 0.235 319 R C 2.148 178.358 176.300 -0.150 0.000 1.131 319 R CA 1.371 57.396 56.100 -0.125 0.000 0.960 319 R CB -0.615 29.662 30.300 -0.039 0.000 0.856 319 R HN 0.290 nan 8.270 nan 0.000 0.436 320 F N 1.931 121.724 119.950 -0.261 0.000 2.095 320 F HA -0.221 4.303 4.527 -0.006 0.000 0.298 320 F C 2.006 177.629 175.800 -0.296 0.000 1.104 320 F CA 1.326 59.147 58.000 -0.298 0.000 1.232 320 F CB -0.086 38.744 39.000 -0.282 0.000 0.987 320 F HN -0.130 nan 8.300 nan 0.000 0.475 321 I N 0.402 120.775 120.570 -0.329 0.000 2.226 321 I HA -0.301 3.865 4.170 -0.006 0.000 0.245 321 I C 2.308 178.169 176.117 -0.427 0.000 1.100 321 I CA 1.422 62.431 61.300 -0.485 0.000 1.374 321 I CB -1.657 36.110 38.000 -0.389 0.000 1.057 321 I HN 0.333 nan 8.210 nan 0.000 0.413 322 Q N -0.005 119.563 119.800 -0.387 0.000 2.061 322 Q HA -0.127 4.210 4.340 -0.006 0.000 0.204 322 Q C 1.271 177.087 176.000 -0.306 0.000 0.984 322 Q CA 1.049 56.657 55.803 -0.326 0.000 0.846 322 Q CB -0.127 28.415 28.738 -0.326 0.000 0.902 322 Q HN 0.464 nan 8.270 nan 0.000 0.421 338 A N 2.261 125.025 122.820 -0.094 0.000 2.594 338 A HA 0.990 5.306 4.320 -0.006 0.000 0.295 338 A C -0.690 176.801 177.584 -0.156 0.000 1.071 338 A CA -0.215 51.759 52.037 -0.105 0.000 0.685 338 A CB 2.012 20.939 19.000 -0.122 0.000 1.285 338 A HN 0.894 nan 8.150 nan 0.000 0.405 339 T N -0.813 113.653 114.554 -0.146 0.000 2.742 339 T HA 0.846 5.193 4.350 -0.006 0.000 0.282 339 T C 0.069 174.663 174.700 -0.176 0.000 1.025 339 T CA 0.851 62.850 62.100 -0.168 0.000 1.020 339 T CB 1.395 70.190 68.868 -0.123 0.000 1.317 339 T HN 2.797 nan 8.240 nan 0.000 0.538 340 G N -0.716 107.977 108.800 -0.177 0.000 2.650 340 G HA2 0.200 4.156 3.960 -0.006 0.000 0.686 340 G HA3 0.200 4.156 3.960 -0.006 0.000 0.686 340 G C 0.715 175.499 174.900 -0.193 0.000 1.205 340 G CA 0.023 45.030 45.100 -0.155 0.000 0.781 340 G HN 1.274 nan 8.290 nan 0.000 0.648 341 G N -0.312 108.416 108.800 -0.120 0.000 2.471 341 G HA2 0.305 4.261 3.960 -0.006 0.000 0.219 341 G HA3 0.305 4.261 3.960 -0.006 0.000 0.219 341 G C 1.678 176.561 174.900 -0.028 0.000 1.125 341 G CA 1.524 46.570 45.100 -0.091 0.000 0.775 341 G HN 1.859 nan 8.290 nan 0.000 0.548 342 G N 0.291 109.097 108.800 0.010 0.000 2.920 342 G HA2 0.287 4.244 3.960 -0.006 0.000 0.208 342 G HA3 0.287 4.244 3.960 -0.006 0.000 0.208 342 G C 1.690 176.696 174.900 0.178 0.000 1.159 342 G CA 1.064 46.265 45.100 0.169 0.000 0.784 342 G HN 0.507 nan 8.290 nan 0.000 0.535 343 A N 0.763 123.549 122.820 -0.057 0.000 1.902 343 A HA 0.119 4.435 4.320 -0.006 0.000 0.217 343 A C 2.055 179.657 177.584 0.031 0.000 1.181 343 A CA 0.881 52.838 52.037 -0.134 0.000 0.623 343 A CB -0.495 18.317 19.000 -0.314 0.000 0.818 343 A HN 0.382 nan 8.150 nan 0.000 0.443 344 F N -0.214 119.764 119.950 0.047 0.000 2.060 344 F HA -0.172 4.351 4.527 -0.006 0.000 0.295 344 F C 2.449 178.290 175.800 0.067 0.000 1.120 344 F CA 1.461 59.486 58.000 0.041 0.000 1.205 344 F CB -0.199 38.820 39.000 0.031 0.000 0.986 344 F HN 0.161 nan 8.300 nan 0.000 0.470 345 K N 0.449 121.026 120.400 0.294 0.000 2.077 345 K HA -0.251 4.065 4.320 -0.006 0.000 0.213 345 K C 1.425 178.020 176.600 -0.009 0.000 1.051 345 K CA 2.038 58.379 56.287 0.089 0.000 0.929 345 K CB -0.382 32.128 32.500 0.017 0.000 0.715 345 K HN 0.189 nan 8.250 nan 0.000 0.451 346 F N 0.698 120.754 119.950 0.177 0.000 2.765 346 F HA 0.141 4.664 4.527 -0.007 0.000 0.302 346 F C 1.905 177.893 175.800 0.314 0.000 1.111 346 F CA 0.147 58.318 58.000 0.286 0.000 1.359 346 F CB 0.047 39.312 39.000 0.441 0.000 1.097 346 F HN 0.205 nan 8.300 nan 0.000 0.577 347 E N 1.010 121.384 120.200 0.290 0.000 2.160 347 E HA -0.221 4.126 4.350 -0.006 0.000 0.195 347 E C 1.688 178.436 176.600 0.247 0.000 0.991 347 E CA 1.498 58.017 56.400 0.200 0.000 0.810 347 E CB 0.110 29.910 29.700 0.167 0.000 0.742 347 E HN 0.536 nan 8.360 nan 0.000 0.466 348 E N 0.375 120.700 120.200 0.208 0.000 2.006 348 E HA -0.187 4.160 4.350 -0.006 0.000 0.192 348 E C 1.846 178.574 176.600 0.213 0.000 0.993 348 E CA 1.534 58.030 56.400 0.159 0.000 0.808 348 E CB -0.127 29.626 29.700 0.089 0.000 0.764 348 E HN 0.302 nan 8.360 nan 0.000 0.449 349 D N 0.424 120.980 120.400 0.259 0.000 2.133 349 D HA -0.188 4.448 4.640 -0.006 0.000 0.195 349 D C 1.562 178.018 176.300 0.260 0.000 0.997 349 D CA 1.021 55.182 54.000 0.268 0.000 0.840 349 D CB -0.305 40.710 40.800 0.359 0.000 0.947 349 D HN 0.077 nan 8.370 nan 0.000 0.452 350 F N 0.119 120.177 119.950 0.181 0.000 2.307 350 F HA -0.052 4.471 4.527 -0.006 0.000 0.301 350 F C 2.374 178.225 175.800 0.084 0.000 1.076 350 F CA 0.889 58.970 58.000 0.135 0.000 1.383 350 F CB -0.011 39.079 39.000 0.150 0.000 1.055 350 F HN -0.128 nan 8.300 nan 0.000 0.526 351 R N -0.837 119.810 120.500 0.245 0.000 2.140 351 R HA 0.076 4.412 4.340 -0.006 0.000 0.200 351 R C 2.160 178.515 176.300 0.093 0.000 1.069 351 R CA 0.361 56.549 56.100 0.146 0.000 1.088 351 R CB -0.003 30.376 30.300 0.131 0.000 1.012 351 R HN 0.132 nan 8.270 nan 0.000 0.500 352 M N 0.428 120.087 119.600 0.097 0.000 2.080 352 M HA -0.182 4.295 4.480 -0.006 0.000 0.260 352 M C 1.572 177.903 176.300 0.050 0.000 1.068 352 M CA 1.735 57.076 55.300 0.069 0.000 1.109 352 M CB -0.255 32.390 32.600 0.075 0.000 1.342 352 M HN 0.106 nan 8.290 nan 0.000 0.405 353 I N -0.313 120.288 120.570 0.051 0.000 2.803 353 I HA 0.015 4.182 4.170 -0.006 0.000 0.227 353 I C 1.742 177.841 176.117 -0.029 0.000 1.053 353 I CA 0.984 62.288 61.300 0.008 0.000 1.413 353 I CB -1.077 36.917 38.000 -0.011 0.000 1.247 353 I HN 0.143 nan 8.210 nan 0.000 0.423 354 A N -0.005 122.774 122.820 -0.068 0.000 2.790 354 A HA 0.226 4.542 4.320 -0.006 0.000 0.225 354 A C -0.626 176.947 177.584 -0.018 0.000 1.904 354 A CA 0.060 52.046 52.037 -0.084 0.000 0.878 354 A CB -0.596 18.301 19.000 -0.172 0.000 1.774 354 A HN 0.422 nan 8.150 nan 0.000 0.714 355 D N -0.898 119.498 120.400 -0.007 0.000 2.344 355 D HA 0.440 5.077 4.640 -0.006 0.000 0.239 355 D C 0.598 176.967 176.300 0.115 0.000 1.064 355 D CA -0.542 53.484 54.000 0.043 0.000 0.829 355 D CB 1.526 42.340 40.800 0.023 0.000 1.129 355 D HN 0.359 nan 8.370 nan 0.000 0.506 356 L N 2.576 123.888 121.223 0.149 0.000 1.855 356 L HA -0.081 4.256 4.340 -0.006 0.000 0.232 356 L C 1.063 178.030 176.870 0.163 0.000 1.090 356 L CA 1.594 56.561 54.840 0.211 0.000 0.843 356 L CB -0.631 41.526 42.059 0.163 0.000 0.895 356 L HN 0.772 nan 8.230 nan 0.000 0.431 357 Q N -1.437 118.428 119.800 0.109 0.000 2.494 357 Q HA -0.234 4.102 4.340 -0.006 0.000 0.272 357 Q C -0.757 175.299 176.000 0.094 0.000 1.145 357 Q CA 0.551 56.404 55.803 0.083 0.000 0.943 357 Q CB -1.471 27.311 28.738 0.074 0.000 1.338 357 Q HN 0.374 nan 8.270 nan 0.000 0.492 358 L N 1.286 122.563 121.223 0.090 0.000 2.315 358 L HA 0.252 4.589 4.340 -0.006 0.000 0.283 358 L C -0.304 176.633 176.870 0.113 0.000 1.089 358 L CA 0.292 55.165 54.840 0.055 0.000 0.833 358 L CB 0.776 42.799 42.059 -0.060 0.000 1.170 358 L HN 0.242 nan 8.230 nan 0.000 0.442 359 H N 4.283 123.348 119.070 -0.008 0.000 2.685 359 H HA 0.248 4.800 4.556 -0.006 0.000 0.286 359 H C -0.322 174.996 175.328 -0.017 0.000 1.102 359 H CA -1.165 54.883 56.048 0.000 0.000 1.254 359 H CB 0.625 30.386 29.762 -0.003 0.000 1.397 359 H HN 0.628 nan 8.280 nan 0.000 0.473 360 K N 5.302 125.789 120.400 0.146 0.000 2.412 360 K HA 0.176 4.493 4.320 -0.006 0.000 0.281 360 K C -1.372 175.141 176.600 -0.146 0.000 1.027 360 K CA -0.027 56.246 56.287 -0.024 0.000 0.989 360 K CB 0.230 32.789 32.500 0.098 0.000 0.935 360 K HN 0.540 nan 8.250 nan 0.000 0.475 361 L N 2.798 123.892 121.223 -0.215 0.000 2.354 361 L HA 0.349 4.686 4.340 -0.006 0.000 0.269 361 L C -0.449 176.343 176.870 -0.130 0.000 1.005 361 L CA -1.428 53.286 54.840 -0.209 0.000 0.819 361 L CB 1.866 43.775 42.059 -0.250 0.000 1.311 361 L HN 0.716 nan 8.230 nan 0.000 0.423 362 D N 0.737 121.093 120.400 -0.074 0.000 2.450 362 D HA 0.001 4.638 4.640 -0.006 0.000 0.247 362 D C 0.811 177.084 176.300 -0.046 0.000 1.162 362 D CA 0.167 54.144 54.000 -0.038 0.000 0.879 362 D CB 1.148 41.954 40.800 0.011 0.000 1.163 362 D HN 0.443 nan 8.370 nan 0.000 0.472 363 E N 2.325 122.494 120.200 -0.051 0.000 2.038 363 E HA -0.152 4.195 4.350 -0.006 0.000 0.195 363 E C 1.606 178.185 176.600 -0.035 0.000 1.000 363 E CA 0.817 57.188 56.400 -0.048 0.000 0.803 363 E CB -0.278 29.394 29.700 -0.046 0.000 0.750 363 E HN 0.551 nan 8.360 nan 0.000 0.448 364 L N 1.034 122.242 121.223 -0.024 0.000 2.017 364 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 364 L C 1.802 178.609 176.870 -0.105 0.000 1.073 364 L CA 2.128 56.935 54.840 -0.055 0.000 0.745 364 L CB -0.679 41.377 42.059 -0.006 0.000 0.894 364 L HN 0.076 nan 8.230 nan 0.000 0.432 365 D N -1.772 118.622 120.400 -0.010 0.000 2.178 365 D HA -0.194 4.442 4.640 -0.006 0.000 0.201 365 D C 2.203 178.486 176.300 -0.029 0.000 0.980 365 D CA 1.333 55.346 54.000 0.021 0.000 0.842 365 D CB -0.060 40.814 40.800 0.122 0.000 0.948 365 D HN 0.481 nan 8.370 nan 0.000 0.472 366 C N -0.305 118.977 119.300 -0.030 0.000 2.446 366 C HA -0.002 4.454 4.460 -0.006 0.000 0.277 366 C C 2.538 177.526 174.990 -0.003 0.000 1.275 366 C CA 0.193 59.200 59.018 -0.020 0.000 1.727 366 C CB -1.058 26.666 27.740 -0.026 0.000 2.010 366 C HN 0.459 nan 8.230 nan 0.000 0.486 367 L N 1.306 122.518 121.223 -0.019 0.000 1.989 367 L HA -0.117 4.219 4.340 -0.006 0.000 0.211 367 L C 2.252 179.064 176.870 -0.097 0.000 1.071 367 L CA 2.180 57.024 54.840 0.005 0.000 0.749 367 L CB -0.866 41.180 42.059 -0.022 0.000 0.890 367 L HN 0.181 nan 8.230 nan 0.000 0.431 368 I N -0.294 120.157 120.570 -0.200 0.000 2.142 368 I HA -0.248 3.919 4.170 -0.006 0.000 0.240 368 I C 2.596 178.627 176.117 -0.145 0.000 1.078 368 I CA 1.215 62.355 61.300 -0.268 0.000 1.343 368 I CB -1.656 36.046 38.000 -0.497 0.000 1.046 368 I HN 0.416 nan 8.210 nan 0.000 0.405 369 Q N 0.680 120.441 119.800 -0.064 0.000 2.084 369 Q HA -0.117 4.219 4.340 -0.006 0.000 0.202 369 Q C 2.379 178.399 176.000 0.034 0.000 0.978 369 Q CA 1.793 57.600 55.803 0.007 0.000 0.844 369 Q CB -1.039 27.710 28.738 0.018 0.000 0.898 369 Q HN 0.589 nan 8.270 nan 0.000 0.426 370 G N 1.198 110.024 108.800 0.044 0.000 2.402 370 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.216 370 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.216 370 G C 1.543 176.468 174.900 0.043 0.000 1.162 370 G CA 0.679 45.874 45.100 0.158 0.000 0.777 370 G HN 0.346 nan 8.290 nan 0.000 0.539 371 L N 0.015 121.019 121.223 -0.366 0.000 2.012 371 L HA -0.005 4.331 4.340 -0.006 0.000 0.210 371 L C 2.775 179.388 176.870 -0.429 0.000 1.073 371 L CA 1.219 55.479 54.840 -0.965 0.000 0.748 371 L CB -0.176 41.304 42.059 -0.965 0.000 0.891 371 L HN 0.204 nan 8.230 nan 0.000 0.431 372 L N -1.421 119.669 121.223 -0.222 0.000 2.093 372 L HA -0.238 4.098 4.340 -0.006 0.000 0.208 372 L C 2.541 179.390 176.870 -0.035 0.000 1.085 372 L CA 1.295 56.062 54.840 -0.121 0.000 0.755 372 L CB -0.747 41.302 42.059 -0.017 0.000 0.904 372 L HN 0.356 nan 8.230 nan 0.000 0.435 373 Y N 0.434 120.694 120.300 -0.068 0.000 2.145 373 Y HA -0.215 4.331 4.550 -0.006 0.000 0.286 373 Y C 2.385 178.270 175.900 -0.025 0.000 1.145 373 Y CA 1.612 59.694 58.100 -0.031 0.000 1.148 373 Y CB -0.340 38.114 38.460 -0.010 0.000 0.981 373 Y HN -0.167 nan 8.280 nan 0.000 0.507 374 V N 0.542 120.418 119.914 -0.064 0.000 2.343 374 V HA -0.295 3.822 4.120 -0.006 0.000 0.247 374 V C 2.016 178.011 176.094 -0.165 0.000 1.051 374 V CA 2.302 64.521 62.300 -0.135 0.000 1.036 374 V CB -0.805 31.075 31.823 0.095 0.000 0.654 374 V HN 0.415 nan 8.190 nan 0.000 0.451 375 D N 0.286 120.609 120.400 -0.128 0.000 2.178 375 D HA -0.153 4.484 4.640 -0.006 0.000 0.202 375 D C 2.289 178.521 176.300 -0.114 0.000 0.974 375 D CA 1.398 55.340 54.000 -0.097 0.000 0.841 375 D CB -0.039 40.686 40.800 -0.125 0.000 0.953 375 D HN 0.551 nan 8.370 nan 0.000 0.478 376 S N -0.645 114.954 115.700 -0.168 0.000 2.406 376 S HA -0.127 4.339 4.470 -0.006 0.000 0.228 376 S C 2.111 176.603 174.600 -0.179 0.000 1.020 376 S CA 1.175 59.284 58.200 -0.151 0.000 0.965 376 S CB -0.526 62.594 63.200 -0.133 0.000 0.798 376 S HN 0.237 nan 8.310 nan 0.000 0.488 377 V N -1.602 118.138 119.914 -0.290 0.000 3.354 377 V HA 0.564 4.681 4.120 -0.006 0.000 0.258 377 V C 1.337 177.374 176.094 -0.097 0.000 1.159 377 V CA 0.007 62.168 62.300 -0.231 0.000 1.125 377 V CB -1.494 30.107 31.823 -0.370 0.000 0.774 377 V HN 0.963 nan 8.190 nan 0.000 0.464 378 G N 0.478 109.239 108.800 -0.064 0.000 2.828 378 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.463 378 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.463 378 G C -0.779 174.212 174.900 0.151 0.000 1.394 378 G CA 0.007 45.137 45.100 0.049 0.000 0.862 378 G HN 0.779 nan 8.290 nan 0.000 0.540 379 F N 2.690 122.660 119.950 0.032 0.000 2.334 379 F HA 0.416 4.940 4.527 -0.006 0.000 0.343 379 F C 1.009 176.840 175.800 0.052 0.000 1.136 379 F CA -1.320 56.726 58.000 0.076 0.000 1.237 379 F CB -1.136 37.948 39.000 0.140 0.000 1.525 379 F HN 0.524 nan 8.300 nan 0.000 0.528 380 N N 3.125 121.970 118.700 0.242 0.000 2.688 380 N HA -0.212 4.524 4.740 -0.006 0.000 0.258 380 N C 1.228 176.736 175.510 -0.005 0.000 1.016 380 N CA 1.232 54.325 53.050 0.071 0.000 0.747 380 N CB -1.203 37.286 38.487 0.003 0.000 0.895 380 N HN 1.029 nan 8.380 nan 0.000 0.543 381 G N -1.871 106.944 108.800 0.025 0.000 2.199 381 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.254 381 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.254 381 G C 0.105 175.004 174.900 -0.001 0.000 0.982 381 G CA 0.909 46.010 45.100 0.002 0.000 0.632 381 G HN 0.457 nan 8.290 nan 0.000 0.529 382 K N 0.385 120.789 120.400 0.005 0.000 2.306 382 K HA 0.635 4.951 4.320 -0.006 0.000 0.236 382 K C -2.774 173.897 176.600 0.118 0.000 1.013 382 K CA -2.153 54.145 56.287 0.019 0.000 0.857 382 K CB 1.281 33.739 32.500 -0.069 0.000 1.214 382 K HN -0.006 nan 8.250 nan 0.000 0.449 383 P HA 0.097 nan 4.420 nan 0.000 0.274 383 P C 0.335 177.807 177.300 0.286 0.000 1.231 383 P CA 0.019 63.224 63.100 0.176 0.000 0.790 383 P CB 0.709 32.507 31.700 0.164 0.000 0.951 384 E N 1.275 121.630 120.200 0.258 0.000 2.299 384 E HA -0.028 4.318 4.350 -0.006 0.000 0.193 384 E C -0.044 176.750 176.600 0.323 0.000 0.998 384 E CA 0.449 57.026 56.400 0.295 0.000 0.851 384 E CB -0.294 29.515 29.700 0.181 0.000 0.795 384 E HN 0.374 nan 8.360 nan 0.000 0.492 385 C N 1.004 120.471 119.300 0.277 0.000 2.370 385 C HA 0.713 5.169 4.460 -0.006 0.000 0.354 385 C C -0.822 174.389 174.990 0.368 0.000 1.218 385 C CA -0.450 58.720 59.018 0.253 0.000 2.154 385 C CB -0.698 27.164 27.740 0.203 0.000 2.391 385 C HN 0.460 nan 8.230 nan 0.000 0.540 386 Y N 3.101 123.516 120.300 0.191 0.000 2.670 386 Y HA 0.784 5.330 4.550 -0.007 0.000 0.334 386 Y C -1.121 174.890 175.900 0.185 0.000 1.185 386 Y CA -1.306 56.872 58.100 0.130 0.000 1.053 386 Y CB 0.673 39.109 38.460 -0.040 0.000 1.298 386 Y HN 0.808 nan 8.280 nan 0.000 0.459 387 Y N -1.013 119.379 120.300 0.154 0.000 2.715 387 Y HA 0.838 5.384 4.550 -0.006 0.000 0.331 387 Y C -2.246 173.653 175.900 -0.002 0.000 1.197 387 Y CA -2.603 55.562 58.100 0.109 0.000 1.079 387 Y CB 1.442 39.935 38.460 0.055 0.000 1.298 387 Y HN 0.525 nan 8.280 nan 0.000 0.477 388 F N 1.335 121.531 119.950 0.411 0.000 2.482 388 F HA 0.438 4.962 4.527 -0.005 0.000 0.331 388 F C -0.159 175.812 175.800 0.284 0.000 1.115 388 F CA -0.776 57.353 58.000 0.214 0.000 0.955 388 F CB 1.783 40.895 39.000 0.186 0.000 1.136 388 F HN 0.346 nan 8.300 nan 0.000 0.452 389 E N 3.102 123.498 120.200 0.327 0.000 2.197 389 E HA 0.165 4.511 4.350 -0.006 0.000 0.281 389 E C -0.388 176.355 176.600 0.239 0.000 0.995 389 E CA -0.380 56.203 56.400 0.305 0.000 0.808 389 E CB 1.029 30.861 29.700 0.219 0.000 1.093 389 E HN 0.564 nan 8.360 nan 0.000 0.394 390 N N 2.801 121.630 118.700 0.215 0.000 2.696 390 N HA -0.152 4.585 4.740 -0.006 0.000 0.256 390 N C -1.795 173.798 175.510 0.137 0.000 1.031 390 N CA 0.299 53.445 53.050 0.161 0.000 0.730 390 N CB -0.675 37.880 38.487 0.113 0.000 0.894 390 N HN 0.441 nan 8.380 nan 0.000 0.544 391 P HA -0.183 nan 4.420 nan 0.000 0.216 391 P C 1.114 178.383 177.300 -0.053 0.000 1.150 391 P CA 1.817 64.948 63.100 0.053 0.000 0.837 391 P CB -0.087 31.673 31.700 0.100 0.000 0.786 392 T N -5.041 109.484 114.554 -0.048 0.000 3.188 392 T HA 0.105 4.451 4.350 -0.006 0.000 0.250 392 T C 0.739 175.374 174.700 -0.110 0.000 1.077 392 T CA -0.375 61.632 62.100 -0.155 0.000 0.967 392 T CB -0.812 67.844 68.868 -0.354 0.000 1.006 392 T HN -0.067 nan 8.240 nan 0.000 0.552 393 N N 1.922 120.593 118.700 -0.048 0.000 2.621 393 N HA 0.306 5.043 4.740 -0.006 0.000 0.237 393 N C -2.330 173.164 175.510 -0.026 0.000 0.997 393 N CA -2.182 50.849 53.050 -0.031 0.000 0.918 393 N CB 1.998 40.487 38.487 0.003 0.000 1.122 393 N HN -0.050 nan 8.380 nan 0.000 0.510 394 P HA -0.153 nan 4.420 nan 0.000 0.217 394 P C 0.468 177.755 177.300 -0.020 0.000 1.148 394 P CA 1.492 64.569 63.100 -0.038 0.000 0.834 394 P CB 0.483 32.157 31.700 -0.045 0.000 0.783 395 E N -1.486 118.705 120.200 -0.014 0.000 2.230 395 E HA 0.035 4.381 4.350 -0.006 0.000 0.192 395 E C 1.746 178.350 176.600 0.006 0.000 0.987 395 E CA 0.614 57.011 56.400 -0.005 0.000 0.841 395 E CB -0.192 29.505 29.700 -0.006 0.000 0.783 395 E HN 0.285 nan 8.360 nan 0.000 0.481 396 L N 0.272 121.504 121.223 0.014 0.000 2.556 396 L HA 0.164 4.500 4.340 -0.006 0.000 0.226 396 L C 1.108 178.006 176.870 0.047 0.000 1.089 396 L CA -0.526 54.332 54.840 0.030 0.000 0.864 396 L CB 0.629 42.710 42.059 0.037 0.000 1.067 396 L HN 0.133 nan 8.230 nan 0.000 0.477 397 C N 2.221 121.549 119.300 0.046 0.000 2.538 397 C HA 0.085 4.542 4.460 -0.006 0.000 0.408 397 C C 0.235 175.284 174.990 0.099 0.000 1.421 397 C CA 0.320 59.386 59.018 0.080 0.000 1.642 397 C CB -0.661 27.102 27.740 0.039 0.000 2.553 397 C HN 0.435 nan 8.230 nan 0.000 0.604 398 Q N 3.663 123.552 119.800 0.149 0.000 2.295 398 Q HA 0.269 4.605 4.340 -0.006 0.000 0.268 398 Q C -1.258 174.767 176.000 0.041 0.000 1.010 398 Q CA -0.551 55.303 55.803 0.086 0.000 0.856 398 Q CB 1.859 30.609 28.738 0.021 0.000 1.349 398 Q HN 0.812 nan 8.270 nan 0.000 0.412 399 K N 2.744 123.100 120.400 -0.073 0.000 2.339 399 K HA 0.222 4.538 4.320 -0.006 0.000 0.286 399 K C -0.847 175.536 176.600 -0.361 0.000 1.050 399 K CA -0.069 55.976 56.287 -0.404 0.000 0.956 399 K CB 0.578 32.796 32.500 -0.471 0.000 0.990 399 K HN 0.248 nan 8.250 nan 0.000 0.475 400 K N 5.163 125.256 120.400 -0.511 0.000 2.371 400 K HA 0.428 4.744 4.320 -0.006 0.000 0.251 400 K C -2.666 173.761 176.600 -0.288 0.000 0.934 400 K CA -2.274 53.735 56.287 -0.464 0.000 0.798 400 K CB 1.830 33.910 32.500 -0.699 0.000 1.204 400 K HN 0.554 nan 8.250 nan 0.000 0.427 401 P HA 0.150 nan 4.420 nan 0.000 0.275 401 P C -1.174 176.307 177.300 0.302 0.000 1.228 401 P CA -0.189 62.990 63.100 0.131 0.000 0.786 401 P CB 0.590 32.335 31.700 0.075 0.000 0.927 402 Y N 1.710 122.138 120.300 0.214 0.000 2.331 402 Y HA 0.300 4.847 4.550 -0.006 0.000 0.326 402 Y C -0.719 175.255 175.900 0.124 0.000 1.020 402 Y CA -0.764 57.470 58.100 0.223 0.000 1.136 402 Y CB 0.917 39.559 38.460 0.304 0.000 1.157 402 Y HN 0.362 nan 8.280 nan 0.000 0.444 403 C N 7.148 126.385 119.300 -0.106 0.000 2.619 403 C HA 0.207 4.664 4.460 -0.006 0.000 0.389 403 C C 0.421 175.379 174.990 -0.053 0.000 1.314 403 C CA -0.362 58.622 59.018 -0.056 0.000 1.678 403 C CB -1.356 26.325 27.740 -0.098 0.000 2.398 403 C HN 0.679 nan 8.230 nan 0.000 0.582 404 L N 4.555 125.834 121.223 0.093 0.000 2.843 404 L HA 0.333 4.669 4.340 -0.006 0.000 0.234 404 L C 0.940 177.811 176.870 0.001 0.000 1.264 404 L CA 0.643 55.540 54.840 0.096 0.000 1.052 404 L CB -0.400 41.741 42.059 0.136 0.000 1.372 404 L HN 0.580 nan 8.230 nan 0.000 0.466 405 D N 0.582 120.972 120.400 -0.017 0.000 2.219 405 D HA -0.071 4.565 4.640 -0.006 0.000 0.205 405 D C 0.362 176.641 176.300 -0.035 0.000 0.970 405 D CA 1.040 55.024 54.000 -0.026 0.000 0.851 405 D CB 0.258 41.046 40.800 -0.021 0.000 0.943 405 D HN 0.378 nan 8.370 nan 0.000 0.488 406 N N 0.356 119.034 118.700 -0.036 0.000 2.746 406 N HA 0.112 4.848 4.740 -0.006 0.000 0.250 406 N C -2.197 173.248 175.510 -0.108 0.000 1.146 406 N CA -1.683 51.349 53.050 -0.029 0.000 0.828 406 N CB 1.551 40.058 38.487 0.033 0.000 1.158 406 N HN -0.153 nan 8.380 nan 0.000 0.519 407 P HA -0.000 nan 4.420 nan 0.000 0.242 407 P C -0.684 176.346 177.300 -0.449 0.000 1.197 407 P CA 0.414 63.267 63.100 -0.410 0.000 0.765 407 P CB -0.158 31.219 31.700 -0.539 0.000 0.936 408 Y N 2.446 122.734 120.300 -0.020 0.000 2.335 408 Y HA 0.437 4.983 4.550 -0.006 0.000 0.339 408 Y C -1.654 174.252 175.900 0.011 0.000 0.987 408 Y CA -2.851 55.241 58.100 -0.013 0.000 1.140 408 Y CB 0.854 39.327 38.460 0.023 0.000 1.173 408 Y HN -0.027 nan 8.280 nan 0.000 0.486 409 P HA 0.508 nan 4.420 nan 0.000 0.283 409 P C -1.024 176.214 177.300 -0.103 0.000 1.271 409 P CA -0.687 62.421 63.100 0.013 0.000 0.841 409 P CB 2.154 33.847 31.700 -0.011 0.000 1.122 410 M N -0.294 119.186 119.600 -0.200 0.000 2.569 410 M HA 0.550 5.026 4.480 -0.006 0.000 0.279 410 M C -1.818 174.337 176.300 -0.241 0.000 1.253 410 M CA -1.049 54.128 55.300 -0.204 0.000 0.867 410 M CB 1.995 34.467 32.600 -0.214 0.000 1.727 410 M HN 0.010 nan 8.290 nan 0.000 0.467 411 L N 2.407 123.491 121.223 -0.232 0.000 2.307 411 L HA 0.636 4.973 4.340 -0.006 0.000 0.284 411 L C -1.388 175.312 176.870 -0.284 0.000 1.023 411 L CA -1.001 53.694 54.840 -0.241 0.000 0.810 411 L CB 1.965 43.887 42.059 -0.228 0.000 1.231 411 L HN 0.679 nan 8.230 nan 0.000 0.423 412 L N 4.844 125.915 121.223 -0.255 0.000 2.298 412 L HA 0.456 4.792 4.340 -0.006 0.000 0.284 412 L C -0.686 176.027 176.870 -0.263 0.000 1.013 412 L CA -0.245 54.437 54.840 -0.264 0.000 0.824 412 L CB 1.711 43.644 42.059 -0.209 0.000 1.221 412 L HN 0.226 nan 8.230 nan 0.000 0.418 413 V N 4.927 124.622 119.914 -0.364 0.000 2.304 413 V HA 0.361 4.478 4.120 -0.006 0.000 0.269 413 V C -0.070 175.968 176.094 -0.093 0.000 1.036 413 V CA -0.576 61.546 62.300 -0.296 0.000 0.840 413 V CB 0.791 32.248 31.823 -0.609 0.000 1.036 413 V HN 0.774 nan 8.190 nan 0.000 0.466 414 N N 5.604 124.281 118.700 -0.039 0.000 2.462 414 N HA 0.435 5.172 4.740 -0.006 0.000 0.242 414 N C -0.534 175.013 175.510 0.063 0.000 1.010 414 N CA -0.176 52.889 53.050 0.023 0.000 0.939 414 N CB 0.820 39.302 38.487 -0.008 0.000 1.127 414 N HN 0.598 nan 8.380 nan 0.000 0.509 415 M N 2.753 122.433 119.600 0.133 0.000 2.080 415 M HA 0.383 4.859 4.480 -0.006 0.000 0.350 415 M C 0.872 177.243 176.300 0.118 0.000 1.143 415 M CA -0.582 54.799 55.300 0.134 0.000 1.064 415 M CB 1.452 34.212 32.600 0.267 0.000 1.429 415 M HN 0.570 nan 8.290 nan 0.000 0.418 416 G N 0.622 109.458 108.800 0.059 0.000 3.410 416 G HA2 0.222 4.179 3.960 -0.006 0.000 0.189 416 G HA3 0.222 4.179 3.960 -0.006 0.000 0.189 416 G C 0.939 175.875 174.900 0.060 0.000 1.404 416 G CA 0.209 45.345 45.100 0.060 0.000 0.898 416 G HN 0.585 nan 8.290 nan 0.000 0.650 417 S N -0.667 115.073 115.700 0.067 0.000 2.368 417 S HA 0.243 4.709 4.470 -0.006 0.000 0.224 417 S C 1.324 175.939 174.600 0.025 0.000 1.029 417 S CA 1.245 59.492 58.200 0.079 0.000 0.988 417 S CB -0.535 62.709 63.200 0.073 0.000 0.838 417 S HN 0.937 nan 8.310 nan 0.000 0.462 418 G N -0.038 108.769 108.800 0.012 0.000 3.075 418 G HA2 0.632 4.588 3.960 -0.006 0.000 0.253 418 G HA3 0.632 4.588 3.960 -0.006 0.000 0.253 418 G C -1.518 173.375 174.900 -0.011 0.000 1.353 418 G CA -0.630 44.466 45.100 -0.007 0.000 1.051 418 G HN 0.334 nan 8.290 nan 0.000 0.553 419 V N -0.139 119.770 119.914 -0.009 0.000 2.588 419 V HA 0.659 4.775 4.120 -0.006 0.000 0.304 419 V C -0.295 175.798 176.094 -0.002 0.000 1.042 419 V CA -0.655 61.645 62.300 0.000 0.000 0.877 419 V CB 1.674 33.500 31.823 0.005 0.000 0.996 419 V HN 0.638 nan 8.190 nan 0.000 0.425 420 S N 4.455 120.152 115.700 -0.004 0.000 2.500 420 S HA 0.740 5.206 4.470 -0.006 0.000 0.301 420 S C -0.700 173.878 174.600 -0.037 0.000 1.092 420 S CA -0.447 57.745 58.200 -0.013 0.000 1.030 420 S CB 1.212 64.410 63.200 -0.004 0.000 1.031 420 S HN 0.551 nan 8.310 nan 0.000 0.483 421 I N 4.274 124.817 120.570 -0.045 0.000 2.389 421 I HA 0.419 4.585 4.170 -0.006 0.000 0.288 421 I C -1.284 174.796 176.117 -0.062 0.000 0.999 421 I CA -0.650 60.602 61.300 -0.081 0.000 1.129 421 I CB 1.380 39.326 38.000 -0.090 0.000 1.288 421 I HN 0.328 nan 8.210 nan 0.000 0.444 422 L N 5.735 126.910 121.223 -0.080 0.000 2.342 422 L HA 0.746 5.082 4.340 -0.006 0.000 0.271 422 L C 0.112 176.928 176.870 -0.089 0.000 1.008 422 L CA -0.475 54.340 54.840 -0.043 0.000 0.818 422 L CB 1.861 43.914 42.059 -0.010 0.000 1.296 422 L HN 0.613 nan 8.230 nan 0.000 0.427 423 A N 2.413 125.190 122.820 -0.072 0.000 2.260 423 A HA 0.725 5.042 4.320 -0.006 0.000 0.314 423 A C -0.620 176.806 177.584 -0.264 0.000 1.257 423 A CA -0.492 51.412 52.037 -0.223 0.000 0.871 423 A CB 0.627 19.525 19.000 -0.170 0.000 1.166 423 A HN 0.424 nan 8.150 nan 0.000 0.522 424 V N 3.804 123.518 119.914 -0.333 0.000 2.347 424 V HA 0.229 4.345 4.120 -0.006 0.000 0.280 424 V C -0.219 175.753 176.094 -0.203 0.000 1.021 424 V CA 0.073 62.299 62.300 -0.123 0.000 0.847 424 V CB 0.259 32.065 31.823 -0.028 0.000 0.990 424 V HN 0.972 nan 8.190 nan 0.000 0.444 425 Y N 2.353 122.753 120.300 0.167 0.000 2.462 425 Y HA 0.298 4.845 4.550 -0.006 0.000 0.253 425 Y C 1.275 177.150 175.900 -0.042 0.000 1.095 425 Y CA 0.402 58.568 58.100 0.109 0.000 1.283 425 Y CB 1.039 39.513 38.460 0.023 0.000 1.138 425 Y HN 0.736 nan 8.280 nan 0.000 0.522 426 S N -1.838 113.896 115.700 0.056 0.000 2.636 426 S HA 0.268 4.735 4.470 -0.006 0.000 0.266 426 S C 0.002 174.612 174.600 0.017 0.000 1.147 426 S CA -1.034 56.969 58.200 -0.328 0.000 0.815 426 S CB 1.433 64.501 63.200 -0.219 0.000 1.119 426 S HN 0.036 nan 8.310 nan 0.000 0.470 427 K N 0.169 120.556 120.400 -0.021 0.000 2.113 427 K HA -0.117 4.199 4.320 -0.006 0.000 0.208 427 K C 0.307 177.024 176.600 0.195 0.000 1.047 427 K CA 2.045 58.424 56.287 0.153 0.000 0.928 427 K CB -0.285 32.272 32.500 0.094 0.000 0.716 427 K HN 0.554 nan 8.250 nan 0.000 0.446 428 D N -0.346 120.108 120.400 0.090 0.000 2.369 428 D HA -0.016 4.621 4.640 -0.006 0.000 0.211 428 D C -0.214 176.021 176.300 -0.107 0.000 1.077 428 D CA 0.241 54.261 54.000 0.033 0.000 0.842 428 D CB 0.119 40.909 40.800 -0.016 0.000 0.947 428 D HN 0.028 nan 8.370 nan 0.000 0.509 429 N N 1.255 119.949 118.700 -0.010 0.000 2.626 429 N HA 0.100 4.836 4.740 -0.006 0.000 0.242 429 N C -1.705 173.867 175.510 0.102 0.000 1.005 429 N CA -0.534 52.493 53.050 -0.038 0.000 0.905 429 N CB -0.006 38.503 38.487 0.038 0.000 1.128 429 N HN -0.072 nan 8.380 nan 0.000 0.512 430 Y N 0.719 121.057 120.300 0.065 0.000 2.396 430 Y HA 0.566 5.112 4.550 -0.006 0.000 0.332 430 Y C -0.917 175.004 175.900 0.036 0.000 1.034 430 Y CA -1.220 56.902 58.100 0.036 0.000 1.057 430 Y CB 0.857 39.318 38.460 0.001 0.000 1.220 430 Y HN 0.309 nan 8.280 nan 0.000 0.440 431 K N 2.106 122.602 120.400 0.160 0.000 2.375 431 K HA 0.632 4.948 4.320 -0.006 0.000 0.249 431 K C -1.196 175.463 176.600 0.098 0.000 0.942 431 K CA -1.249 55.098 56.287 0.100 0.000 0.806 431 K CB 2.690 35.233 32.500 0.070 0.000 1.227 431 K HN 0.818 nan 8.250 nan 0.000 0.430 432 R N 2.356 122.902 120.500 0.076 0.000 2.296 432 R HA 0.084 4.420 4.340 -0.006 0.000 0.323 432 R C 0.198 176.514 176.300 0.028 0.000 1.067 432 R CA -0.213 55.915 56.100 0.046 0.000 0.946 432 R CB 0.618 30.942 30.300 0.040 0.000 0.991 432 R HN 0.681 nan 8.270 nan 0.000 0.448 433 V N 3.171 123.093 119.914 0.012 0.000 2.379 433 V HA -0.014 4.103 4.120 -0.006 0.000 0.243 433 V C 1.158 177.250 176.094 -0.003 0.000 1.035 433 V CA 1.906 64.210 62.300 0.007 0.000 1.035 433 V CB 0.157 31.975 31.823 -0.009 0.000 0.673 433 V HN 0.967 nan 8.190 nan 0.000 0.457 434 T N -3.123 111.423 114.554 -0.013 0.000 2.663 434 T HA 0.598 4.944 4.350 -0.006 0.000 0.302 434 T C -0.852 173.838 174.700 -0.018 0.000 1.523 434 T CA 0.245 62.336 62.100 -0.015 0.000 1.011 434 T CB 1.143 69.998 68.868 -0.022 0.000 1.841 434 T HN 0.658 nan 8.240 nan 0.000 0.462 435 G N -0.228 108.561 108.800 -0.018 0.000 2.342 435 G HA2 0.532 4.489 3.960 -0.006 0.000 0.297 435 G HA3 0.532 4.489 3.960 -0.006 0.000 0.297 435 G C -1.207 173.685 174.900 -0.014 0.000 1.313 435 G CA 0.514 45.605 45.100 -0.016 0.000 0.830 435 G HN 0.923 nan 8.290 nan 0.000 0.506 436 T N -1.828 112.720 114.554 -0.010 0.000 2.923 436 T HA 0.549 4.895 4.350 -0.006 0.000 0.311 436 T C 1.133 175.828 174.700 -0.008 0.000 1.183 436 T CA 0.727 62.821 62.100 -0.009 0.000 1.020 436 T CB 1.429 70.291 68.868 -0.009 0.000 1.165 436 T HN 1.599 nan 8.240 nan 0.000 0.482 437 S N 2.934 118.631 115.700 -0.006 0.000 2.593 437 S HA 0.218 4.685 4.470 -0.006 0.000 0.217 437 S C 0.458 175.052 174.600 -0.009 0.000 0.966 437 S CA -0.094 58.103 58.200 -0.005 0.000 0.914 437 S CB -0.478 62.720 63.200 -0.002 0.000 0.776 437 S HN 0.499 nan 8.310 nan 0.000 0.523 438 L N 2.625 123.842 121.223 -0.009 0.000 2.352 438 L HA 0.679 5.015 4.340 -0.006 0.000 0.272 438 L C 0.794 177.636 176.870 -0.046 0.000 1.109 438 L CA 0.145 54.980 54.840 -0.008 0.000 0.952 438 L CB 0.613 42.681 42.059 0.016 0.000 1.314 438 L HN 0.352 nan 8.230 nan 0.000 0.427 439 G N 0.200 108.949 108.800 -0.084 0.000 3.247 439 G HA2 0.459 4.415 3.960 -0.006 0.000 0.226 439 G HA3 0.459 4.415 3.960 -0.006 0.000 0.226 439 G C 0.836 175.539 174.900 -0.328 0.000 1.220 439 G CA 0.026 44.991 45.100 -0.225 0.000 0.875 439 G HN 0.395 nan 8.290 nan 0.000 0.606 440 G N -0.170 108.363 108.800 -0.446 0.000 2.442 440 G HA2 0.096 4.053 3.960 -0.006 0.000 0.219 440 G HA3 0.096 4.053 3.960 -0.006 0.000 0.219 440 G C 1.672 176.744 174.900 0.285 0.000 1.141 440 G CA 1.753 46.811 45.100 -0.070 0.000 0.763 440 G HN 1.012 nan 8.290 nan 0.000 0.554 441 G N 0.099 108.990 108.800 0.153 0.000 2.422 441 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.218 441 G HA3 -0.093 3.863 3.960 -0.006 0.000 0.218 441 G C 1.816 176.732 174.900 0.028 0.000 1.140 441 G CA 1.656 46.822 45.100 0.111 0.000 0.775 441 G HN 0.389 nan 8.290 nan 0.000 0.545 442 T N 0.867 115.436 114.554 0.026 0.000 2.777 442 T HA -0.091 4.255 4.350 -0.006 0.000 0.266 442 T C 1.912 176.637 174.700 0.042 0.000 1.040 442 T CA 1.006 63.116 62.100 0.017 0.000 1.141 442 T CB -0.270 68.611 68.868 0.023 0.000 0.868 442 T HN 0.248 nan 8.240 nan 0.000 0.444 443 F N 2.126 122.045 119.950 -0.050 0.000 2.069 443 F HA -0.055 4.473 4.527 0.000 0.000 0.298 443 F C 1.979 177.708 175.800 -0.119 0.000 1.113 443 F CA 0.887 58.879 58.000 -0.012 0.000 1.214 443 F CB -0.802 38.275 39.000 0.128 0.000 0.978 443 F HN 0.039 nan 8.300 nan 0.000 0.474 444 L N 0.883 121.785 121.223 -0.535 0.000 2.056 444 L HA 0.091 4.428 4.340 -0.006 0.000 0.207 444 L C 2.511 179.130 176.870 -0.418 0.000 1.078 444 L CA 2.162 56.553 54.840 -0.749 0.000 0.749 444 L CB -1.633 39.940 42.059 -0.810 0.000 0.901 444 L HN 0.263 nan 8.230 nan 0.000 0.433 445 G N -0.302 108.355 108.800 -0.239 0.000 2.459 445 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.217 445 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.217 445 G C 1.639 176.443 174.900 -0.161 0.000 1.183 445 G CA 1.211 46.219 45.100 -0.153 0.000 0.776 445 G HN 0.424 nan 8.290 nan 0.000 0.552 446 L N -0.237 120.890 121.223 -0.160 0.000 2.093 446 L HA -0.093 4.243 4.340 -0.006 0.000 0.208 446 L C 3.076 179.847 176.870 -0.166 0.000 1.085 446 L CA 0.633 55.390 54.840 -0.139 0.000 0.755 446 L CB -0.408 41.595 42.059 -0.093 0.000 0.904 446 L HN 0.283 nan 8.230 nan 0.000 0.435 447 C N -0.960 118.169 119.300 -0.286 0.000 2.429 447 C HA -0.198 4.258 4.460 -0.006 0.000 0.277 447 C C 3.082 177.948 174.990 -0.206 0.000 1.262 447 C CA 0.644 59.483 59.018 -0.299 0.000 1.733 447 C CB -0.867 26.523 27.740 -0.584 0.000 2.010 447 C HN 0.664 nan 8.230 nan 0.000 0.483 448 C N 0.392 119.566 119.300 -0.211 0.000 2.413 448 C HA -0.128 4.328 4.460 -0.006 0.000 0.276 448 C C 2.557 177.488 174.990 -0.098 0.000 1.236 448 C CA 1.058 59.992 59.018 -0.140 0.000 1.735 448 C CB -1.510 26.153 27.740 -0.128 0.000 2.031 448 C HN 0.598 nan 8.230 nan 0.000 0.474 449 L N 0.016 121.181 121.223 -0.098 0.000 2.093 449 L HA -0.124 4.212 4.340 -0.006 0.000 0.208 449 L C 2.405 179.238 176.870 -0.061 0.000 1.085 449 L CA 1.349 56.145 54.840 -0.074 0.000 0.755 449 L CB -0.494 41.517 42.059 -0.078 0.000 0.904 449 L HN 0.384 nan 8.230 nan 0.000 0.435 450 L N -1.086 120.098 121.223 -0.064 0.000 2.270 450 L HA -0.042 4.295 4.340 -0.006 0.000 0.210 450 L C 2.259 179.116 176.870 -0.021 0.000 1.104 450 L CA 1.413 56.234 54.840 -0.032 0.000 0.804 450 L CB -0.351 41.707 42.059 -0.003 0.000 0.937 450 L HN 0.408 nan 8.230 nan 0.000 0.450 451 T N -5.630 108.900 114.554 -0.040 0.000 2.975 451 T HA 0.282 4.628 4.350 -0.006 0.000 0.261 451 T C 1.371 176.050 174.700 -0.035 0.000 0.984 451 T CA 0.477 62.559 62.100 -0.030 0.000 0.911 451 T CB 1.022 69.870 68.868 -0.034 0.000 1.127 451 T HN 0.306 nan 8.240 nan 0.000 0.514 452 G N 1.531 110.304 108.800 -0.046 0.000 2.159 452 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.256 452 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.256 452 G C 0.571 175.446 174.900 -0.042 0.000 0.977 452 G CA 0.199 45.275 45.100 -0.039 0.000 0.652 452 G HN 1.365 nan 8.290 nan 0.000 0.531 453 C N -1.282 117.983 119.300 -0.059 0.000 2.633 453 C HA 0.789 5.246 4.460 -0.006 0.000 0.345 453 C C 1.430 176.383 174.990 -0.061 0.000 1.384 453 C CA 0.394 59.379 59.018 -0.056 0.000 2.418 453 C CB 1.069 28.765 27.740 -0.075 0.000 2.425 453 C HN 0.498 nan 8.230 nan 0.000 0.705 454 E N -0.547 119.627 120.200 -0.043 0.000 2.467 454 E HA 0.119 4.465 4.350 -0.006 0.000 0.213 454 E C 0.577 177.164 176.600 -0.021 0.000 0.823 454 E CA 0.617 56.998 56.400 -0.032 0.000 1.233 454 E CB 0.751 30.447 29.700 -0.007 0.000 1.233 454 E HN 0.928 nan 8.360 nan 0.000 0.585 455 T N -3.048 111.505 114.554 -0.002 0.000 2.942 455 T HA 0.346 4.693 4.350 -0.006 0.000 0.289 455 T C 0.513 175.253 174.700 0.065 0.000 1.044 455 T CA -0.741 61.392 62.100 0.054 0.000 1.023 455 T CB 1.250 70.174 68.868 0.094 0.000 1.123 455 T HN -0.119 nan 8.240 nan 0.000 0.512 456 F N 0.500 120.490 119.950 0.068 0.000 2.102 456 F HA 0.011 4.538 4.527 -0.001 0.000 0.298 456 F C 2.712 178.593 175.800 0.135 0.000 1.105 456 F CA 2.001 60.081 58.000 0.133 0.000 1.239 456 F CB -0.014 39.080 39.000 0.157 0.000 0.991 456 F HN 0.895 nan 8.300 nan 0.000 0.474 457 E N 0.239 120.623 120.200 0.306 0.000 2.085 457 E HA -0.263 4.084 4.350 -0.006 0.000 0.194 457 E C 1.960 178.646 176.600 0.142 0.000 0.994 457 E CA 1.806 58.321 56.400 0.192 0.000 0.801 457 E CB -0.104 29.672 29.700 0.126 0.000 0.743 457 E HN 0.526 nan 8.360 nan 0.000 0.453 458 E N 0.067 120.331 120.200 0.106 0.000 2.047 458 E HA -0.173 4.174 4.350 -0.006 0.000 0.191 458 E C 2.107 178.747 176.600 0.065 0.000 0.987 458 E CA 0.875 57.313 56.400 0.063 0.000 0.799 458 E CB -0.166 29.552 29.700 0.029 0.000 0.752 458 E HN 0.361 nan 8.360 nan 0.000 0.449 459 A N 1.322 124.171 122.820 0.048 0.000 1.902 459 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 459 A C 2.218 179.974 177.584 0.288 0.000 1.181 459 A CA 1.125 53.177 52.037 0.026 0.000 0.623 459 A CB -0.665 18.147 19.000 -0.313 0.000 0.818 459 A HN 0.123 nan 8.150 nan 0.000 0.443 460 L N -0.894 120.548 121.223 0.365 0.000 2.093 460 L HA -0.179 4.157 4.340 -0.006 0.000 0.208 460 L C 2.596 179.550 176.870 0.140 0.000 1.085 460 L CA 1.476 56.492 54.840 0.294 0.000 0.755 460 L CB -0.540 41.660 42.059 0.235 0.000 0.904 460 L HN 0.470 nan 8.230 nan 0.000 0.435 461 E N -0.253 120.013 120.200 0.109 0.000 2.110 461 E HA -0.225 4.121 4.350 -0.006 0.000 0.193 461 E C 2.317 178.948 176.600 0.052 0.000 0.988 461 E CA 1.206 57.640 56.400 0.058 0.000 0.804 461 E CB -0.067 29.662 29.700 0.048 0.000 0.745 461 E HN 0.471 nan 8.360 nan 0.000 0.458 462 M N 0.209 119.852 119.600 0.072 0.000 2.086 462 M HA -0.151 4.325 4.480 -0.006 0.000 0.261 462 M C 2.510 178.851 176.300 0.067 0.000 1.067 462 M CA 1.436 56.772 55.300 0.058 0.000 1.116 462 M CB -0.216 32.417 32.600 0.055 0.000 1.348 462 M HN 0.119 nan 8.290 nan 0.000 0.407 463 A N 0.324 123.217 122.820 0.122 0.000 1.940 463 A HA -0.087 4.229 4.320 -0.006 0.000 0.219 463 A C 2.306 179.903 177.584 0.020 0.000 1.176 463 A CA 1.902 54.002 52.037 0.106 0.000 0.631 463 A CB -0.935 18.171 19.000 0.176 0.000 0.814 463 A HN 0.527 nan 8.150 nan 0.000 0.446 464 A N -0.579 122.243 122.820 0.004 0.000 2.019 464 A HA -0.117 4.199 4.320 -0.006 0.000 0.219 464 A C 2.012 179.576 177.584 -0.034 0.000 1.164 464 A CA 1.729 53.744 52.037 -0.036 0.000 0.644 464 A CB -0.284 18.692 19.000 -0.040 0.000 0.805 464 A HN 0.561 nan 8.150 nan 0.000 0.449 465 K N -0.767 119.624 120.400 -0.015 0.000 2.361 465 K HA 0.165 4.481 4.320 -0.006 0.000 0.194 465 K C 1.084 177.672 176.600 -0.020 0.000 1.032 465 K CA 0.257 56.533 56.287 -0.018 0.000 1.048 465 K CB 0.368 32.862 32.500 -0.009 0.000 0.842 465 K HN 0.397 nan 8.250 nan 0.000 0.526 466 G N 0.798 109.589 108.800 -0.015 0.000 2.580 466 G HA2 0.068 4.024 3.960 -0.006 0.000 0.278 466 G HA3 0.068 4.024 3.960 -0.006 0.000 0.278 466 G C -1.131 173.746 174.900 -0.039 0.000 1.212 466 G CA -0.234 44.854 45.100 -0.019 0.000 0.939 466 G HN -0.003 nan 8.290 nan 0.000 0.513 467 D N -1.309 119.064 120.400 -0.044 0.000 2.469 467 D HA 0.268 4.905 4.640 -0.006 0.000 0.251 467 D C 1.350 177.607 176.300 -0.073 0.000 1.173 467 D CA -0.379 53.585 54.000 -0.060 0.000 0.882 467 D CB 1.465 42.234 40.800 -0.052 0.000 1.129 467 D HN 0.196 nan 8.370 nan 0.000 0.549 468 S N 1.343 116.987 115.700 -0.092 0.000 2.489 468 S HA -0.144 4.322 4.470 -0.006 0.000 0.228 468 S C 1.738 176.261 174.600 -0.128 0.000 0.995 468 S CA 1.114 59.238 58.200 -0.127 0.000 0.934 468 S CB -0.545 62.572 63.200 -0.139 0.000 0.771 468 S HN 0.526 nan 8.310 nan 0.000 0.522 469 T N -0.100 114.395 114.554 -0.099 0.000 3.098 469 T HA 0.062 4.408 4.350 -0.006 0.000 0.266 469 T C 1.415 176.073 174.700 -0.071 0.000 1.145 469 T CA 0.819 62.869 62.100 -0.083 0.000 1.092 469 T CB -0.507 68.320 68.868 -0.068 0.000 0.908 469 T HN 0.308 nan 8.240 nan 0.000 0.526 470 N N 0.935 119.592 118.700 -0.071 0.000 2.376 470 N HA 0.036 4.773 4.740 -0.006 0.000 0.177 470 N C 1.988 177.462 175.510 -0.059 0.000 1.024 470 N CA 1.192 54.210 53.050 -0.054 0.000 0.893 470 N CB 0.330 38.791 38.487 -0.043 0.000 0.980 470 N HN 0.510 nan 8.380 nan 0.000 0.439 471 V N -0.800 119.054 119.914 -0.100 0.000 2.949 471 V HA 0.145 4.262 4.120 -0.006 0.000 0.245 471 V C -0.117 175.892 176.094 -0.142 0.000 1.086 471 V CA 0.521 62.749 62.300 -0.119 0.000 1.097 471 V CB 0.095 31.803 31.823 -0.192 0.000 0.762 471 V HN -0.124 nan 8.190 nan 0.000 0.470 472 D N 1.984 122.283 120.400 -0.169 0.000 2.283 472 D HA 0.294 4.931 4.640 -0.006 0.000 0.248 472 D C -0.369 175.896 176.300 -0.059 0.000 1.072 472 D CA -0.001 53.922 54.000 -0.127 0.000 0.929 472 D CB 1.432 42.148 40.800 -0.141 0.000 1.182 472 D HN 0.407 nan 8.370 nan 0.000 0.433 473 K N 2.132 122.517 120.400 -0.025 0.000 2.248 473 K HA 0.262 4.579 4.320 -0.006 0.000 0.281 473 K C -0.884 175.711 176.600 -0.007 0.000 1.054 473 K CA -0.586 55.692 56.287 -0.014 0.000 0.903 473 K CB 0.518 33.017 32.500 -0.001 0.000 1.077 473 K HN 0.137 nan 8.250 nan 0.000 0.474 474 L N 4.050 125.267 121.223 -0.010 0.000 2.416 474 L HA 0.174 4.510 4.340 -0.006 0.000 0.262 474 L C 1.503 178.395 176.870 0.038 0.000 1.093 474 L CA -0.013 54.832 54.840 0.008 0.000 0.801 474 L CB 1.359 43.417 42.059 -0.001 0.000 1.191 474 L HN 0.519 nan 8.230 nan 0.000 0.459 475 V N 1.303 121.269 119.914 0.086 0.000 2.332 475 V HA -0.285 3.831 4.120 -0.006 0.000 0.248 475 V C 2.209 178.406 176.094 0.172 0.000 1.055 475 V CA 2.182 64.588 62.300 0.176 0.000 1.038 475 V CB -0.820 31.133 31.823 0.217 0.000 0.651 475 V HN 0.975 nan 8.190 nan 0.000 0.450 476 K N -0.272 120.193 120.400 0.109 0.000 2.362 476 K HA -0.178 4.138 4.320 -0.006 0.000 0.200 476 K C 1.336 177.952 176.600 0.027 0.000 1.046 476 K CA 1.740 58.079 56.287 0.086 0.000 0.952 476 K CB -0.331 32.204 32.500 0.058 0.000 0.753 476 K HN 0.360 nan 8.250 nan 0.000 0.466 477 D N 1.135 121.532 120.400 -0.006 0.000 2.269 477 D HA -0.008 4.628 4.640 -0.006 0.000 0.208 477 D C 1.843 178.075 176.300 -0.113 0.000 0.963 477 D CA 0.871 54.843 54.000 -0.046 0.000 0.864 477 D CB 0.095 40.869 40.800 -0.042 0.000 0.936 477 D HN 0.382 nan 8.370 nan 0.000 0.505 478 I N -1.148 119.308 120.570 -0.190 0.000 2.810 478 I HA -0.114 4.053 4.170 -0.006 0.000 0.262 478 I C 1.037 176.780 176.117 -0.623 0.000 1.131 478 I CA 0.517 61.538 61.300 -0.465 0.000 1.453 478 I CB 0.113 37.675 38.000 -0.730 0.000 1.161 478 I HN -0.105 nan 8.210 nan 0.000 0.444 479 Y N 0.644 120.875 120.300 -0.115 0.000 2.507 479 Y HA 0.403 4.950 4.550 -0.006 0.000 0.254 479 Y C 1.787 177.663 175.900 -0.039 0.000 1.171 479 Y CA 0.159 58.192 58.100 -0.111 0.000 1.238 479 Y CB 0.414 38.780 38.460 -0.157 0.000 1.148 479 Y HN 0.233 nan 8.280 nan 0.000 0.525 480 G N -0.172 108.664 108.800 0.059 0.000 2.220 480 G HA2 -0.129 3.827 3.960 -0.006 0.000 0.269 480 G HA3 -0.129 3.827 3.960 -0.006 0.000 0.269 480 G C 0.654 175.595 174.900 0.069 0.000 0.977 480 G CA 0.367 45.496 45.100 0.048 0.000 0.634 480 G HN 0.930 nan 8.290 nan 0.000 0.539 481 G N -1.105 107.763 108.800 0.113 0.000 2.435 481 G HA2 0.460 4.417 3.960 -0.006 0.000 0.228 481 G HA3 0.460 4.417 3.960 -0.006 0.000 0.228 481 G C -1.461 173.517 174.900 0.130 0.000 1.198 481 G CA 0.224 45.383 45.100 0.098 0.000 0.948 481 G HN 0.260 nan 8.290 nan 0.000 0.487 482 D N -0.300 120.160 120.400 0.101 0.000 2.361 482 D HA 0.333 4.970 4.640 -0.006 0.000 0.239 482 D C -0.940 175.427 176.300 0.112 0.000 1.200 482 D CA 0.563 54.623 54.000 0.099 0.000 0.915 482 D CB 1.163 41.999 40.800 0.059 0.000 1.170 482 D HN 0.207 nan 8.370 nan 0.000 0.444 483 Y N 1.079 121.293 120.300 -0.144 0.000 2.837 483 Y HA 0.152 4.699 4.550 -0.005 0.000 0.356 483 Y C 0.777 176.540 175.900 -0.228 0.000 1.035 483 Y CA -0.777 57.101 58.100 -0.370 0.000 1.165 483 Y CB -0.015 37.970 38.460 -0.792 0.000 1.147 483 Y HN 0.230 nan 8.280 nan 0.000 0.628 484 E N 1.349 121.422 120.200 -0.212 0.000 2.147 484 E HA -0.272 4.074 4.350 -0.006 0.000 0.199 484 E C 2.105 178.522 176.600 -0.305 0.000 1.005 484 E CA 1.655 57.936 56.400 -0.199 0.000 0.810 484 E CB -0.042 29.581 29.700 -0.129 0.000 0.736 484 E HN 0.609 nan 8.360 nan 0.000 0.460 485 R N -0.086 120.048 120.500 -0.610 0.000 2.117 485 R HA -0.137 4.199 4.340 -0.006 0.000 0.243 485 R C 1.208 177.368 176.300 -0.232 0.000 1.143 485 R CA 1.467 57.221 56.100 -0.577 0.000 0.968 485 R CB -0.201 29.474 30.300 -1.042 0.000 0.863 485 R HN 0.298 nan 8.270 nan 0.000 0.444 486 F N -0.546 119.099 119.950 -0.508 0.000 2.639 486 F HA 0.236 4.759 4.527 -0.007 0.000 0.302 486 F C 1.225 176.954 175.800 -0.118 0.000 1.097 486 F CA -0.171 57.699 58.000 -0.216 0.000 1.294 486 F CB 0.998 39.954 39.000 -0.073 0.000 1.027 486 F HN 0.332 nan 8.300 nan 0.000 0.550 487 G N 2.205 111.022 108.800 0.028 0.000 2.258 487 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.274 487 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.274 487 G C -0.115 174.807 174.900 0.038 0.000 1.021 487 G CA -0.027 45.076 45.100 0.005 0.000 0.798 487 G HN 0.330 nan 8.290 nan 0.000 0.507 488 L N 0.450 121.731 121.223 0.098 0.000 2.264 488 L HA 0.355 4.691 4.340 -0.006 0.000 0.289 488 L C 0.609 177.559 176.870 0.134 0.000 1.044 488 L CA -1.002 53.931 54.840 0.156 0.000 0.807 488 L CB 1.236 43.448 42.059 0.255 0.000 1.192 488 L HN 0.103 nan 8.230 nan 0.000 0.425 489 Q N 1.670 121.556 119.800 0.143 0.000 2.373 489 Q HA 0.098 4.434 4.340 -0.006 0.000 0.255 489 Q C 1.162 177.240 176.000 0.129 0.000 0.980 489 Q CA 0.296 56.173 55.803 0.124 0.000 0.882 489 Q CB 1.322 30.141 28.738 0.136 0.000 1.249 489 Q HN 0.838 nan 8.270 nan 0.000 0.438 490 G N 1.003 109.868 108.800 0.107 0.000 2.479 490 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.220 490 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.220 490 G C 1.254 176.200 174.900 0.077 0.000 1.115 490 G CA 1.106 46.269 45.100 0.104 0.000 0.757 490 G HN 0.632 nan 8.290 nan 0.000 0.560 491 S N 0.012 115.753 115.700 0.069 0.000 2.527 491 S HA 0.525 4.991 4.470 -0.006 0.000 0.222 491 S C 1.342 175.947 174.600 0.009 0.000 0.985 491 S CA 0.410 58.632 58.200 0.036 0.000 0.921 491 S CB 0.027 63.253 63.200 0.044 0.000 0.772 491 S HN 0.576 nan 8.310 nan 0.000 0.529 492 A N 1.731 124.568 122.820 0.027 0.000 2.445 492 A HA 0.530 4.846 4.320 -0.006 0.000 0.242 492 A C 0.206 177.764 177.584 -0.044 0.000 1.075 492 A CA -0.454 51.542 52.037 -0.069 0.000 0.777 492 A CB 0.186 19.199 19.000 0.022 0.000 1.013 492 A HN 0.335 nan 8.150 nan 0.000 0.493 493 V N 2.395 122.249 119.914 -0.100 0.000 2.455 493 V HA 0.295 4.411 4.120 -0.006 0.000 0.273 493 V C 1.360 177.473 176.094 0.032 0.000 1.045 493 V CA 0.607 62.886 62.300 -0.034 0.000 0.976 493 V CB 0.335 32.130 31.823 -0.046 0.000 0.993 493 V HN 1.100 nan 8.190 nan 0.000 0.475 494 A N 4.135 126.991 122.820 0.059 0.000 1.903 494 A HA 0.179 4.495 4.320 -0.006 0.000 0.213 494 A C 1.231 178.872 177.584 0.095 0.000 1.185 494 A CA 0.974 53.071 52.037 0.101 0.000 0.628 494 A CB 0.135 19.192 19.000 0.095 0.000 0.830 494 A HN 0.725 nan 8.150 nan 0.000 0.446 495 S N -0.327 115.414 115.700 0.070 0.000 2.720 495 S HA 0.472 4.938 4.470 -0.006 0.000 0.278 495 S C -0.764 173.883 174.600 0.079 0.000 1.172 495 S CA -0.537 57.713 58.200 0.083 0.000 1.019 495 S CB 1.073 64.317 63.200 0.074 0.000 1.049 495 S HN 0.265 nan 8.310 nan 0.000 0.483 496 S N 3.438 119.208 115.700 0.117 0.000 2.533 496 S HA 0.347 4.813 4.470 -0.006 0.000 0.282 496 S C 0.147 174.903 174.600 0.260 0.000 1.304 496 S CA 0.053 58.331 58.200 0.130 0.000 1.063 496 S CB -0.500 62.837 63.200 0.227 0.000 0.881 496 S HN 0.827 nan 8.310 nan 0.000 0.493 497 F N 0.166 120.133 119.950 0.029 0.000 2.973 497 F HA -0.265 4.257 4.527 -0.008 0.000 0.299 497 F C 1.763 177.573 175.800 0.016 0.000 0.737 497 F CA 0.611 58.624 58.000 0.021 0.000 1.151 497 F CB -1.812 37.202 39.000 0.023 0.000 1.440 497 F HN 0.752 nan 8.300 nan 0.000 0.367 498 G N -0.319 108.557 108.800 0.126 0.000 2.586 498 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.215 498 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.215 498 G C 1.182 176.113 174.900 0.052 0.000 1.128 498 G CA 1.045 46.195 45.100 0.084 0.000 0.774 498 G HN 0.603 nan 8.290 nan 0.000 0.543 499 N N -0.486 118.239 118.700 0.042 0.000 2.282 499 N HA 0.098 4.834 4.740 -0.006 0.000 0.185 499 N C 1.627 177.161 175.510 0.040 0.000 1.099 499 N CA -0.314 52.750 53.050 0.024 0.000 0.878 499 N CB 0.104 38.592 38.487 0.001 0.000 0.993 499 N HN 0.096 nan 8.380 nan 0.000 0.481 500 M N 1.022 120.668 119.600 0.077 0.000 2.686 500 M HA 0.033 4.509 4.480 -0.006 0.000 0.246 500 M C 1.489 177.824 176.300 0.057 0.000 1.096 500 M CA 0.798 56.149 55.300 0.085 0.000 1.076 500 M CB -0.552 32.142 32.600 0.158 0.000 1.504 500 M HN 0.329 nan 8.290 nan 0.000 0.524 501 M N -2.082 117.545 119.600 0.044 0.000 2.495 501 M HA 0.183 4.660 4.480 -0.006 0.000 0.237 501 M C 0.265 176.576 176.300 0.018 0.000 1.131 501 M CA 0.327 55.644 55.300 0.028 0.000 1.032 501 M CB -0.609 32.006 32.600 0.024 0.000 1.513 501 M HN 0.014 nan 8.290 nan 0.000 0.488 502 S N 1.755 117.466 115.700 0.018 0.000 2.438 502 S HA 0.295 4.761 4.470 -0.006 0.000 0.316 502 S C 0.833 175.439 174.600 0.010 0.000 1.084 502 S CA -0.605 57.602 58.200 0.010 0.000 1.107 502 S CB 1.554 64.757 63.200 0.006 0.000 0.981 502 S HN 0.512 nan 8.310 nan 0.000 0.466 503 K N 3.603 124.007 120.400 0.007 0.000 2.063 503 K HA -0.182 4.135 4.320 -0.006 0.000 0.208 503 K C 1.780 178.382 176.600 0.005 0.000 1.048 503 K CA 1.980 58.271 56.287 0.007 0.000 0.928 503 K CB -0.237 32.265 32.500 0.004 0.000 0.713 503 K HN 0.847 nan 8.250 nan 0.000 0.442 504 E N 0.265 120.466 120.200 0.002 0.000 2.085 504 E HA -0.217 4.129 4.350 -0.006 0.000 0.194 504 E C 1.711 178.311 176.600 -0.000 0.000 0.994 504 E CA 1.313 57.712 56.400 -0.000 0.000 0.801 504 E CB 0.202 29.901 29.700 -0.003 0.000 0.743 504 E HN 0.165 nan 8.360 nan 0.000 0.453 505 K N 0.345 120.746 120.400 0.001 0.000 2.057 505 K HA -0.081 4.235 4.320 -0.006 0.000 0.206 505 K C 2.188 178.791 176.600 0.006 0.000 1.050 505 K CA 0.891 57.178 56.287 0.001 0.000 0.935 505 K CB -0.280 32.222 32.500 0.003 0.000 0.715 505 K HN 0.180 nan 8.250 nan 0.000 0.439 506 R N 1.046 121.554 120.500 0.013 0.000 2.120 506 R HA -0.104 4.233 4.340 -0.006 0.000 0.234 506 R C 1.398 177.704 176.300 0.011 0.000 1.123 506 R CA 1.126 57.236 56.100 0.018 0.000 0.975 506 R CB -0.165 30.148 30.300 0.021 0.000 0.866 506 R HN 0.203 nan 8.270 nan 0.000 0.446 507 D N -0.099 120.304 120.400 0.006 0.000 2.350 507 D HA -0.080 4.557 4.640 -0.006 0.000 0.216 507 D C 1.524 177.825 176.300 0.000 0.000 0.968 507 D CA 1.254 55.256 54.000 0.003 0.000 0.894 507 D CB 0.105 40.905 40.800 0.001 0.000 0.909 507 D HN 0.260 nan 8.370 nan 0.000 0.520 508 S N -0.210 115.490 115.700 -0.001 0.000 2.540 508 S HA 0.101 4.567 4.470 -0.006 0.000 0.218 508 S C 0.953 175.550 174.600 -0.006 0.000 0.977 508 S CA -0.657 57.540 58.200 -0.005 0.000 0.918 508 S CB -0.290 62.904 63.200 -0.009 0.000 0.806 508 S HN 0.315 nan 8.310 nan 0.000 0.496 509 I N 0.878 121.447 120.570 -0.001 0.000 2.677 509 I HA 0.761 4.928 4.170 -0.006 0.000 0.305 509 I C -0.150 175.968 176.117 0.003 0.000 0.988 509 I CA -0.849 60.450 61.300 -0.001 0.000 1.260 509 I CB 1.860 39.865 38.000 0.008 0.000 1.410 509 I HN 0.182 nan 8.210 nan 0.000 0.523 510 S N 3.147 118.848 115.700 0.002 0.000 2.677 510 S HA 0.470 4.937 4.470 -0.006 0.000 0.304 510 S C 0.452 175.059 174.600 0.011 0.000 1.108 510 S CA -0.911 57.291 58.200 0.004 0.000 0.944 510 S CB 2.052 65.251 63.200 -0.001 0.000 1.127 510 S HN 0.768 nan 8.310 nan 0.000 0.511 511 K N 0.673 121.079 120.400 0.011 0.000 2.097 511 K HA -0.103 4.214 4.320 -0.006 0.000 0.206 511 K C 1.871 178.484 176.600 0.020 0.000 1.049 511 K CA 1.741 58.037 56.287 0.015 0.000 0.933 511 K CB -0.228 32.276 32.500 0.007 0.000 0.717 511 K HN 0.690 nan 8.250 nan 0.000 0.442 512 E N 0.804 121.013 120.200 0.015 0.000 2.077 512 E HA -0.190 4.157 4.350 -0.006 0.000 0.193 512 E C 1.574 178.185 176.600 0.018 0.000 0.989 512 E CA 1.176 57.587 56.400 0.019 0.000 0.800 512 E CB -0.030 29.675 29.700 0.009 0.000 0.746 512 E HN 0.275 nan 8.360 nan 0.000 0.452 513 D N 0.830 121.233 120.400 0.004 0.000 2.117 513 D HA -0.139 4.497 4.640 -0.006 0.000 0.197 513 D C 2.083 178.378 176.300 -0.009 0.000 0.987 513 D CA 0.829 54.821 54.000 -0.014 0.000 0.829 513 D CB -0.209 40.576 40.800 -0.024 0.000 0.961 513 D HN 0.159 nan 8.370 nan 0.000 0.460 514 L N 0.611 121.852 121.223 0.030 0.000 2.056 514 L HA -0.131 4.205 4.340 -0.006 0.000 0.207 514 L C 2.543 179.489 176.870 0.126 0.000 1.078 514 L CA 1.103 55.996 54.840 0.089 0.000 0.749 514 L CB -0.399 41.731 42.059 0.120 0.000 0.901 514 L HN -0.021 nan 8.230 nan 0.000 0.433 515 A N 0.127 123.009 122.820 0.103 0.000 1.902 515 A HA -0.254 4.062 4.320 -0.006 0.000 0.217 515 A C 2.337 180.068 177.584 0.245 0.000 1.181 515 A CA 1.867 54.003 52.037 0.165 0.000 0.623 515 A CB -0.472 18.604 19.000 0.127 0.000 0.818 515 A HN 0.287 nan 8.150 nan 0.000 0.443 516 R N 0.223 120.794 120.500 0.119 0.000 2.073 516 R HA -0.017 4.320 4.340 -0.006 0.000 0.234 516 R C 2.158 178.474 176.300 0.026 0.000 1.134 516 R CA 2.003 58.140 56.100 0.062 0.000 0.952 516 R CB -0.936 29.360 30.300 -0.006 0.000 0.850 516 R HN 0.378 nan 8.270 nan 0.000 0.433 517 A N -0.735 122.053 122.820 -0.054 0.000 1.902 517 A HA -0.143 4.173 4.320 -0.006 0.000 0.217 517 A C 2.212 179.759 177.584 -0.062 0.000 1.181 517 A CA 2.106 54.008 52.037 -0.225 0.000 0.623 517 A CB -1.082 17.552 19.000 -0.610 0.000 0.818 517 A HN 0.493 nan 8.150 nan 0.000 0.443 518 T N 0.063 114.745 114.554 0.213 0.000 2.708 518 T HA -0.149 4.198 4.350 -0.006 0.000 0.266 518 T C 1.842 176.783 174.700 0.401 0.000 1.037 518 T CA 1.571 63.950 62.100 0.464 0.000 1.146 518 T CB -0.396 68.760 68.868 0.479 0.000 0.865 518 T HN 0.295 nan 8.240 nan 0.000 0.435 519 L N 1.238 122.678 121.223 0.361 0.000 2.046 519 L HA -0.027 4.309 4.340 -0.006 0.000 0.208 519 L C 2.472 179.396 176.870 0.091 0.000 1.077 519 L CA 1.442 56.345 54.840 0.104 0.000 0.747 519 L CB -0.757 41.211 42.059 -0.151 0.000 0.896 519 L HN 0.076 nan 8.230 nan 0.000 0.432 520 V N -0.771 119.181 119.914 0.063 0.000 2.343 520 V HA -0.313 3.803 4.120 -0.006 0.000 0.247 520 V C 2.465 178.615 176.094 0.094 0.000 1.051 520 V CA 2.221 64.546 62.300 0.042 0.000 1.036 520 V CB -0.966 30.845 31.823 -0.020 0.000 0.654 520 V HN 0.549 nan 8.190 nan 0.000 0.451 521 T N 0.229 114.855 114.554 0.120 0.000 2.720 521 T HA -0.140 4.207 4.350 -0.006 0.000 0.268 521 T C 1.798 176.606 174.700 0.181 0.000 1.037 521 T CA 1.843 64.043 62.100 0.168 0.000 1.144 521 T CB -0.258 68.769 68.868 0.265 0.000 0.864 521 T HN 0.356 nan 8.240 nan 0.000 0.444 522 I N 1.621 122.305 120.570 0.190 0.000 2.202 522 I HA -0.163 4.004 4.170 -0.006 0.000 0.242 522 I C 2.968 179.187 176.117 0.169 0.000 1.091 522 I CA 1.539 62.936 61.300 0.162 0.000 1.368 522 I CB -0.699 37.398 38.000 0.161 0.000 1.058 522 I HN 0.403 nan 8.210 nan 0.000 0.410 523 T N -1.524 113.146 114.554 0.193 0.000 2.821 523 T HA -0.095 4.251 4.350 -0.006 0.000 0.267 523 T C 1.741 176.568 174.700 0.212 0.000 1.046 523 T CA 1.153 63.373 62.100 0.201 0.000 1.139 523 T CB -0.440 68.516 68.868 0.148 0.000 0.871 523 T HN 0.175 nan 8.240 nan 0.000 0.454 524 N N 1.976 120.811 118.700 0.226 0.000 2.188 524 N HA -0.047 4.689 4.740 -0.006 0.000 0.184 524 N C 1.885 177.624 175.510 0.382 0.000 1.018 524 N CA 1.248 54.509 53.050 0.352 0.000 0.858 524 N CB -0.720 37.935 38.487 0.280 0.000 0.989 524 N HN 0.528 nan 8.380 nan 0.000 0.426 525 N N 0.855 119.685 118.700 0.217 0.000 2.106 525 N HA 0.035 4.772 4.740 -0.006 0.000 0.188 525 N C 1.686 177.212 175.510 0.026 0.000 1.029 525 N CA 0.746 53.852 53.050 0.095 0.000 0.848 525 N CB -0.105 38.433 38.487 0.085 0.000 1.007 525 N HN 0.171 nan 8.380 nan 0.000 0.423 526 I N -0.177 120.454 120.570 0.101 0.000 2.226 526 I HA -0.164 4.002 4.170 -0.006 0.000 0.245 526 I C 2.311 178.508 176.117 0.134 0.000 1.100 526 I CA 1.258 62.631 61.300 0.122 0.000 1.374 526 I CB -0.702 37.425 38.000 0.211 0.000 1.057 526 I HN 0.283 nan 8.210 nan 0.000 0.413 527 G N -0.384 108.523 108.800 0.178 0.000 2.440 527 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.218 527 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.218 527 G C 1.775 176.631 174.900 -0.072 0.000 1.154 527 G CA 1.126 46.358 45.100 0.220 0.000 0.767 527 G HN 0.405 nan 8.290 nan 0.000 0.552 528 S N 0.149 115.498 115.700 -0.585 0.000 2.356 528 S HA -0.054 4.412 4.470 -0.006 0.000 0.223 528 S C 2.423 176.725 174.600 -0.497 0.000 1.032 528 S CA 1.177 58.663 58.200 -1.190 0.000 1.005 528 S CB -0.274 61.941 63.200 -1.642 0.000 0.867 528 S HN 0.368 nan 8.310 nan 0.000 0.449 529 I N 1.481 121.880 120.570 -0.284 0.000 2.252 529 I HA -0.097 4.069 4.170 -0.006 0.000 0.245 529 I C 2.821 178.878 176.117 -0.100 0.000 1.102 529 I CA 1.066 62.271 61.300 -0.159 0.000 1.385 529 I CB -0.502 37.442 38.000 -0.094 0.000 1.064 529 I HN 0.389 nan 8.210 nan 0.000 0.414 530 A N 0.645 123.436 122.820 -0.048 0.000 1.930 530 A HA -0.204 4.113 4.320 -0.006 0.000 0.217 530 A C 2.459 180.022 177.584 -0.036 0.000 1.175 530 A CA 1.272 53.288 52.037 -0.036 0.000 0.627 530 A CB -0.512 18.512 19.000 0.040 0.000 0.815 530 A HN 0.256 nan 8.150 nan 0.000 0.443 531 R N -0.315 120.174 120.500 -0.018 0.000 2.075 531 R HA -0.027 4.310 4.340 -0.006 0.000 0.232 531 R C 1.964 178.244 176.300 -0.033 0.000 1.126 531 R CA 1.878 57.978 56.100 0.001 0.000 0.963 531 R CB -0.464 29.872 30.300 0.060 0.000 0.858 531 R HN 0.603 nan 8.270 nan 0.000 0.435 532 M N -0.585 118.970 119.600 -0.075 0.000 2.229 532 M HA -0.160 4.316 4.480 -0.006 0.000 0.264 532 M C 2.512 178.782 176.300 -0.051 0.000 1.063 532 M CA 1.141 56.401 55.300 -0.066 0.000 1.114 532 M CB -0.167 32.375 32.600 -0.097 0.000 1.387 532 M HN 0.189 nan 8.290 nan 0.000 0.420 533 C N 0.189 119.454 119.300 -0.058 0.000 2.446 533 C HA -0.044 4.413 4.460 -0.006 0.000 0.277 533 C C 3.063 178.027 174.990 -0.044 0.000 1.275 533 C CA 0.982 59.970 59.018 -0.050 0.000 1.727 533 C CB -1.196 26.506 27.740 -0.064 0.000 2.010 533 C HN 0.632 nan 8.230 nan 0.000 0.486 534 A N 0.209 123.000 122.820 -0.049 0.000 1.902 534 A HA -0.158 4.159 4.320 -0.006 0.000 0.217 534 A C 2.038 179.608 177.584 -0.023 0.000 1.181 534 A CA 1.701 53.712 52.037 -0.044 0.000 0.623 534 A CB -0.657 18.317 19.000 -0.044 0.000 0.818 534 A HN 0.492 nan 8.150 nan 0.000 0.443 535 L N 0.421 121.633 121.223 -0.019 0.000 2.017 535 L HA -0.160 4.176 4.340 -0.006 0.000 0.208 535 L C 2.068 178.933 176.870 -0.007 0.000 1.073 535 L CA 2.607 57.440 54.840 -0.011 0.000 0.745 535 L CB -0.771 41.281 42.059 -0.011 0.000 0.894 535 L HN 0.497 nan 8.230 nan 0.000 0.432 536 N N -0.755 117.938 118.700 -0.011 0.000 2.244 536 N HA -0.170 4.567 4.740 -0.006 0.000 0.183 536 N C 1.564 177.079 175.510 0.008 0.000 1.016 536 N CA 1.241 54.288 53.050 -0.005 0.000 0.866 536 N CB 0.000 38.481 38.487 -0.010 0.000 0.980 536 N HN 0.365 nan 8.380 nan 0.000 0.430 537 E N 0.188 120.395 120.200 0.011 0.000 2.478 537 E HA -0.026 4.320 4.350 -0.006 0.000 0.194 537 E C -0.204 176.427 176.600 0.051 0.000 1.045 537 E CA -0.020 56.404 56.400 0.040 0.000 0.868 537 E CB -0.544 29.176 29.700 0.034 0.000 0.885 537 E HN 0.473 nan 8.360 nan 0.000 0.505 538 N N 0.584 119.299 118.700 0.026 0.000 2.756 538 N HA -0.191 4.546 4.740 -0.006 0.000 0.248 538 N C -0.989 174.539 175.510 0.030 0.000 1.062 538 N CA -0.030 53.035 53.050 0.026 0.000 0.696 538 N CB -0.838 37.670 38.487 0.035 0.000 0.946 538 N HN 0.104 nan 8.380 nan 0.000 0.548 539 I N 0.911 121.484 120.570 0.004 0.000 2.545 539 I HA 0.209 4.375 4.170 -0.006 0.000 0.292 539 I C -0.186 175.912 176.117 -0.033 0.000 1.040 539 I CA -0.710 60.581 61.300 -0.017 0.000 1.068 539 I CB 1.707 39.673 38.000 -0.057 0.000 1.251 539 I HN 0.158 nan 8.210 nan 0.000 0.424 540 D N 3.485 123.867 120.400 -0.031 0.000 2.571 540 D HA 0.201 4.838 4.640 -0.006 0.000 0.239 540 D C -0.058 176.210 176.300 -0.055 0.000 1.267 540 D CA -0.432 53.547 54.000 -0.034 0.000 0.823 540 D CB 0.295 41.088 40.800 -0.012 0.000 1.056 540 D HN 0.157 nan 8.370 nan 0.000 0.494 541 R N 0.000 120.449 120.500 -0.086 0.000 2.451 541 R HA 0.603 4.939 4.340 -0.006 0.000 0.307 541 R C -1.438 174.754 176.300 -0.181 0.000 0.965 541 R CA -0.637 55.386 56.100 -0.128 0.000 0.865 541 R CB 2.366 32.606 30.300 -0.099 0.000 1.174 541 R HN -0.048 nan 8.270 nan 0.000 0.455 542 V N 4.204 123.990 119.914 -0.214 0.000 2.376 542 V HA 0.439 4.555 4.120 -0.006 0.000 0.287 542 V C -0.451 175.421 176.094 -0.371 0.000 1.015 542 V CA -0.843 61.277 62.300 -0.299 0.000 0.834 542 V CB 1.763 33.439 31.823 -0.244 0.000 1.001 542 V HN 0.418 nan 8.190 nan 0.000 0.428 543 V N 5.446 125.105 119.914 -0.425 0.000 2.435 543 V HA 0.555 4.672 4.120 -0.006 0.000 0.290 543 V C -0.582 175.252 176.094 -0.433 0.000 1.030 543 V CA -0.467 61.623 62.300 -0.350 0.000 0.881 543 V CB 1.601 33.270 31.823 -0.256 0.000 0.983 543 V HN 0.645 nan 8.190 nan 0.000 0.445 544 F N 4.194 123.986 119.950 -0.263 0.000 2.458 544 F HA 0.786 5.310 4.527 -0.006 0.000 0.336 544 F C 0.188 176.040 175.800 0.087 0.000 1.114 544 F CA -0.594 57.361 58.000 -0.075 0.000 0.987 544 F CB 2.026 41.000 39.000 -0.043 0.000 1.130 544 F HN 0.417 nan 8.300 nan 0.000 0.458 545 V N -0.257 119.818 119.914 0.269 0.000 3.182 545 V HA 1.086 5.202 4.120 -0.006 0.000 0.308 545 V C -0.383 175.847 176.094 0.227 0.000 1.240 545 V CA -0.872 61.581 62.300 0.255 0.000 1.063 545 V CB 1.378 33.325 31.823 0.206 0.000 1.076 545 V HN 1.339 nan 8.190 nan 0.000 0.446 546 G N 1.509 110.418 108.800 0.181 0.000 2.402 546 G HA2 0.095 4.051 3.960 -0.006 0.000 0.666 546 G HA3 0.095 4.051 3.960 -0.006 0.000 0.666 546 G C -0.249 174.708 174.900 0.096 0.000 1.402 546 G CA 0.032 45.217 45.100 0.142 0.000 0.920 546 G HN 2.002 nan 8.290 nan 0.000 0.651 547 N N -0.076 118.642 118.700 0.030 0.000 2.430 547 N HA -0.113 4.623 4.740 -0.006 0.000 0.186 547 N C 1.767 177.215 175.510 -0.103 0.000 1.032 547 N CA 2.011 55.018 53.050 -0.071 0.000 0.893 547 N CB -0.219 38.190 38.487 -0.130 0.000 0.957 547 N HN 0.684 nan 8.380 nan 0.000 0.442 548 F N 0.545 120.406 119.950 -0.148 0.000 2.583 548 F HA 0.089 4.611 4.527 -0.008 0.000 0.297 548 F C 0.952 176.715 175.800 -0.061 0.000 1.131 548 F CA 0.586 58.522 58.000 -0.107 0.000 1.467 548 F CB 0.252 39.288 39.000 0.060 0.000 1.097 548 F HN 0.045 nan 8.300 nan 0.000 0.586 549 L N -0.859 120.304 121.223 -0.101 0.000 2.858 549 L HA 0.225 4.562 4.340 -0.006 0.000 0.251 549 L C 1.669 178.463 176.870 -0.127 0.000 1.149 549 L CA -0.072 54.668 54.840 -0.166 0.000 0.955 549 L CB -0.122 41.930 42.059 -0.012 0.000 1.289 549 L HN -0.125 nan 8.230 nan 0.000 0.542 550 R N 0.067 120.497 120.500 -0.117 0.000 2.275 550 R HA 0.092 4.428 4.340 -0.006 0.000 0.199 550 R C 1.413 177.665 176.300 -0.081 0.000 0.989 550 R CA 0.772 56.816 56.100 -0.093 0.000 1.016 550 R CB 0.118 30.355 30.300 -0.105 0.000 0.918 550 R HN 0.245 nan 8.270 nan 0.000 0.473 551 I N -0.689 119.827 120.570 -0.090 0.000 3.172 551 I HA 0.029 4.196 4.170 -0.006 0.000 0.278 551 I C 0.428 176.523 176.117 -0.037 0.000 1.174 551 I CA 0.522 61.799 61.300 -0.039 0.000 1.445 551 I CB 0.091 38.098 38.000 0.012 0.000 1.175 551 I HN -0.017 nan 8.210 nan 0.000 0.447 552 N N 0.324 118.981 118.700 -0.073 0.000 2.310 552 N HA 0.290 5.026 4.740 -0.006 0.000 0.292 552 N C 0.239 175.656 175.510 -0.154 0.000 1.049 552 N CA -0.235 52.763 53.050 -0.087 0.000 0.849 552 N CB 1.910 40.360 38.487 -0.061 0.000 1.532 552 N HN -0.053 nan 8.380 nan 0.000 0.479 553 M N 1.903 121.414 119.600 -0.148 0.000 2.629 553 M HA -0.089 4.388 4.480 -0.006 0.000 0.257 553 M C 1.835 177.949 176.300 -0.310 0.000 1.071 553 M CA 0.594 55.769 55.300 -0.209 0.000 1.077 553 M CB 0.114 32.618 32.600 -0.159 0.000 1.423 553 M HN 0.420 nan 8.290 nan 0.000 0.508 554 V N -0.317 119.444 119.914 -0.255 0.000 2.332 554 V HA -0.288 3.829 4.120 -0.006 0.000 0.248 554 V C 2.153 178.055 176.094 -0.321 0.000 1.055 554 V CA 2.510 64.651 62.300 -0.264 0.000 1.038 554 V CB -0.233 31.476 31.823 -0.191 0.000 0.651 554 V HN 0.455 nan 8.190 nan 0.000 0.450 555 S N -0.286 115.184 115.700 -0.384 0.000 2.359 555 S HA -0.232 4.235 4.470 -0.006 0.000 0.224 555 S C 1.865 176.247 174.600 -0.363 0.000 1.035 555 S CA 2.309 60.227 58.200 -0.469 0.000 1.018 555 S CB -0.393 62.319 63.200 -0.813 0.000 0.876 555 S HN 0.593 nan 8.310 nan 0.000 0.448 556 M N 0.961 120.309 119.600 -0.420 0.000 2.117 556 M HA -0.147 4.329 4.480 -0.006 0.000 0.262 556 M C 2.138 178.184 176.300 -0.424 0.000 1.065 556 M CA 1.448 56.434 55.300 -0.522 0.000 1.114 556 M CB -0.435 31.628 32.600 -0.895 0.000 1.361 556 M HN 0.190 nan 8.290 nan 0.000 0.408 557 K N 0.330 120.373 120.400 -0.595 0.000 2.097 557 K HA -0.097 4.219 4.320 -0.006 0.000 0.206 557 K C 1.832 178.324 176.600 -0.181 0.000 1.049 557 K CA 1.078 57.052 56.287 -0.522 0.000 0.933 557 K CB -0.196 31.965 32.500 -0.565 0.000 0.717 557 K HN 0.345 nan 8.250 nan 0.000 0.442 558 L N 0.589 121.720 121.223 -0.154 0.000 2.109 558 L HA -0.128 4.208 4.340 -0.006 0.000 0.207 558 L C 2.172 179.073 176.870 0.053 0.000 1.086 558 L CA 0.798 55.619 54.840 -0.032 0.000 0.760 558 L CB -0.255 41.765 42.059 -0.065 0.000 0.910 558 L HN 0.175 nan 8.230 nan 0.000 0.437 559 L N -0.537 120.683 121.223 -0.004 0.000 2.141 559 L HA -0.136 4.200 4.340 -0.006 0.000 0.209 559 L C 2.839 179.719 176.870 0.018 0.000 1.094 559 L CA 0.920 55.734 54.840 -0.043 0.000 0.763 559 L CB -0.612 41.315 42.059 -0.219 0.000 0.908 559 L HN 0.211 nan 8.230 nan 0.000 0.437 560 A N -0.575 122.333 122.820 0.148 0.000 1.877 560 A HA -0.287 4.029 4.320 -0.006 0.000 0.216 560 A C 2.193 179.898 177.584 0.201 0.000 1.186 560 A CA 1.565 53.747 52.037 0.241 0.000 0.620 560 A CB -0.866 18.359 19.000 0.375 0.000 0.822 560 A HN 0.444 nan 8.150 nan 0.000 0.443 561 Y N 0.656 121.000 120.300 0.073 0.000 2.181 561 Y HA -0.074 4.473 4.550 -0.006 0.000 0.288 561 Y C 2.663 178.633 175.900 0.117 0.000 1.146 561 Y CA 1.128 59.271 58.100 0.073 0.000 1.164 561 Y CB -0.598 37.869 38.460 0.011 0.000 0.982 561 Y HN 0.309 nan 8.280 nan 0.000 0.515 562 A N 0.169 123.057 122.820 0.113 0.000 1.877 562 A HA -0.208 4.109 4.320 -0.006 0.000 0.216 562 A C 2.215 179.957 177.584 0.265 0.000 1.186 562 A CA 2.066 54.204 52.037 0.168 0.000 0.620 562 A CB -0.721 18.461 19.000 0.304 0.000 0.822 562 A HN 0.467 nan 8.150 nan 0.000 0.443 563 M N -0.452 119.267 119.600 0.198 0.000 2.108 563 M HA -0.162 4.315 4.480 -0.006 0.000 0.261 563 M C 1.762 178.137 176.300 0.125 0.000 1.066 563 M CA 2.053 57.475 55.300 0.203 0.000 1.107 563 M CB -1.529 31.159 32.600 0.146 0.000 1.356 563 M HN 0.624 nan 8.290 nan 0.000 0.406 564 D N -0.438 119.986 120.400 0.040 0.000 2.144 564 D HA -0.186 4.451 4.640 -0.006 0.000 0.200 564 D C 1.854 178.090 176.300 -0.107 0.000 0.978 564 D CA 0.927 54.911 54.000 -0.027 0.000 0.833 564 D CB -0.036 40.748 40.800 -0.027 0.000 0.961 564 D HN 0.236 nan 8.370 nan 0.000 0.470 565 F N -0.406 119.329 119.950 -0.358 0.000 2.051 565 F HA -0.091 4.434 4.527 -0.004 0.000 0.296 565 F C 1.588 177.201 175.800 -0.312 0.000 1.122 565 F CA 1.561 59.276 58.000 -0.475 0.000 1.201 565 F CB -0.624 37.907 39.000 -0.781 0.000 0.978 565 F HN 0.056 nan 8.300 nan 0.000 0.472 566 W N 0.448 121.739 121.300 -0.016 0.000 2.402 566 W HA -0.116 4.540 4.660 -0.007 0.000 0.286 566 W C 2.767 179.202 176.519 -0.140 0.000 1.221 566 W CA 1.245 58.547 57.345 -0.072 0.000 1.257 566 W CB -0.696 28.827 29.460 0.105 0.000 1.120 566 W HN 0.201 nan 8.180 nan 0.000 0.551 567 S N -0.222 115.535 115.700 0.094 0.000 2.548 567 S HA 0.063 4.529 4.470 -0.006 0.000 0.215 567 S C 0.886 175.453 174.600 -0.054 0.000 0.976 567 S CA 0.218 58.436 58.200 0.030 0.000 0.908 567 S CB -0.141 63.082 63.200 0.038 0.000 0.781 567 S HN 0.175 nan 8.310 nan 0.000 0.519 568 K N 0.444 120.757 120.400 -0.145 0.000 3.129 568 K HA -0.173 4.143 4.320 -0.006 0.000 0.273 568 K C 0.941 177.485 176.600 -0.095 0.000 1.123 568 K CA 0.680 56.868 56.287 -0.166 0.000 0.800 568 K CB -2.451 29.969 32.500 -0.133 0.000 1.238 568 K HN 1.206 nan 8.250 nan 0.000 0.492 569 G N -0.174 108.582 108.800 -0.073 0.000 2.176 569 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.253 569 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.253 569 G C 0.825 175.709 174.900 -0.027 0.000 0.979 569 G CA 0.548 45.626 45.100 -0.038 0.000 0.641 569 G HN 0.332 nan 8.290 nan 0.000 0.530 570 Q N -0.563 119.221 119.800 -0.027 0.000 2.187 570 Q HA 0.238 4.574 4.340 -0.006 0.000 0.199 570 Q C 1.377 177.363 176.000 -0.022 0.000 0.957 570 Q CA 0.887 56.678 55.803 -0.020 0.000 0.857 570 Q CB 0.250 28.978 28.738 -0.016 0.000 0.929 570 Q HN 0.647 nan 8.270 nan 0.000 0.453 571 L N 0.946 122.159 121.223 -0.017 0.000 2.362 571 L HA 0.399 4.735 4.340 -0.006 0.000 0.271 571 L C -0.322 176.528 176.870 -0.033 0.000 1.002 571 L CA -0.600 54.224 54.840 -0.026 0.000 0.818 571 L CB 1.985 44.044 42.059 -0.000 0.000 1.298 571 L HN -0.224 nan 8.230 nan 0.000 0.420 572 K N 1.479 121.822 120.400 -0.094 0.000 2.156 572 K HA 0.717 5.033 4.320 -0.006 0.000 0.254 572 K C -0.536 176.014 176.600 -0.083 0.000 0.950 572 K CA -0.713 55.509 56.287 -0.108 0.000 0.849 572 K CB 2.100 34.421 32.500 -0.298 0.000 1.100 572 K HN 0.634 nan 8.250 nan 0.000 0.434 573 A N 3.429 126.235 122.820 -0.024 0.000 2.362 573 A HA 0.370 4.686 4.320 -0.006 0.000 0.276 573 A C -0.391 176.944 177.584 -0.416 0.000 1.153 573 A CA -0.489 51.473 52.037 -0.125 0.000 0.813 573 A CB -0.132 18.700 19.000 -0.280 0.000 1.081 573 A HN 0.605 nan 8.150 nan 0.000 0.507 574 L N 2.360 123.290 121.223 -0.489 0.000 2.322 574 L HA 0.678 5.014 4.340 -0.006 0.000 0.279 574 L C -0.805 175.566 176.870 -0.832 0.000 1.036 574 L CA -0.317 54.186 54.840 -0.562 0.000 0.807 574 L CB 1.328 43.129 42.059 -0.429 0.000 1.226 574 L HN 0.705 nan 8.230 nan 0.000 0.433 575 F N 1.809 121.561 119.950 -0.329 0.000 2.631 575 F HA 0.665 5.188 4.527 -0.006 0.000 0.328 575 F C -0.385 175.158 175.800 -0.429 0.000 1.067 575 F CA -0.841 56.905 58.000 -0.423 0.000 0.969 575 F CB 1.697 40.255 39.000 -0.735 0.000 1.332 575 F HN 0.105 nan 8.300 nan 0.000 0.490 576 L N 1.242 122.529 121.223 0.107 0.000 2.362 576 L HA 0.423 4.760 4.340 -0.006 0.000 0.275 576 L C 0.838 177.962 176.870 0.423 0.000 0.998 576 L CA -0.800 54.217 54.840 0.295 0.000 0.820 576 L CB 1.913 44.230 42.059 0.430 0.000 1.270 576 L HN 0.628 nan 8.230 nan 0.000 0.415 577 E N 0.730 121.200 120.200 0.450 0.000 2.097 577 E HA -0.216 4.130 4.350 -0.006 0.000 0.196 577 E C 0.744 177.249 176.600 -0.159 0.000 1.000 577 E CA 1.797 58.321 56.400 0.207 0.000 0.804 577 E CB -0.005 29.728 29.700 0.055 0.000 0.740 577 E HN 0.602 nan 8.360 nan 0.000 0.454 578 H N 0.326 119.282 119.070 -0.189 0.000 2.567 578 H HA 0.116 4.668 4.556 -0.006 0.000 0.294 578 H C 0.261 175.127 175.328 -0.771 0.000 1.050 578 H CA -0.200 55.553 56.048 -0.492 0.000 1.168 578 H CB -0.002 29.412 29.762 -0.579 0.000 1.422 578 H HN -0.031 nan 8.280 nan 0.000 0.562 579 E N 0.724 120.701 120.200 -0.372 0.000 2.502 579 E HA 0.020 4.367 4.350 -0.006 0.000 0.261 579 E C 1.163 177.579 176.600 -0.308 0.000 0.974 579 E CA 1.181 57.374 56.400 -0.345 0.000 0.936 579 E CB 0.422 30.169 29.700 0.078 0.000 0.926 579 E HN 0.737 nan 8.360 nan 0.000 0.459 580 G N 4.434 113.037 108.800 -0.327 0.000 2.313 580 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.215 580 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.215 580 G C 0.657 175.303 174.900 -0.424 0.000 1.023 580 G CA 0.233 45.142 45.100 -0.318 0.000 0.626 580 G HN 0.552 nan 8.290 nan 0.000 0.503 581 Y N 0.448 120.572 120.300 -0.295 0.000 2.458 581 Y HA 0.466 5.012 4.550 -0.005 0.000 0.256 581 Y C 2.162 178.064 175.900 0.004 0.000 1.159 581 Y CA -0.244 57.809 58.100 -0.079 0.000 1.261 581 Y CB 0.036 38.583 38.460 0.146 0.000 1.119 581 Y HN 0.221 nan 8.280 nan 0.000 0.524 582 F N -0.274 119.798 119.950 0.203 0.000 2.171 582 F HA -0.080 4.443 4.527 -0.006 0.000 0.300 582 F C 2.402 178.248 175.800 0.077 0.000 1.090 582 F CA 1.182 59.264 58.000 0.138 0.000 1.293 582 F CB -1.180 37.866 39.000 0.077 0.000 1.013 582 F HN 0.067 nan 8.300 nan 0.000 0.486 583 G N -0.415 108.505 108.800 0.200 0.000 2.418 583 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.217 583 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.217 583 G C 1.922 176.864 174.900 0.069 0.000 1.158 583 G CA 0.927 46.078 45.100 0.087 0.000 0.771 583 G HN 0.462 nan 8.290 nan 0.000 0.545 584 A N 0.073 122.949 122.820 0.093 0.000 1.898 584 A HA 0.116 4.432 4.320 -0.006 0.000 0.216 584 A C 2.595 180.241 177.584 0.102 0.000 1.181 584 A CA 1.729 53.821 52.037 0.092 0.000 0.620 584 A CB -0.565 18.520 19.000 0.141 0.000 0.819 584 A HN 0.247 nan 8.150 nan 0.000 0.442 585 V N -0.015 120.001 119.914 0.170 0.000 2.343 585 V HA -0.175 3.941 4.120 -0.006 0.000 0.247 585 V C 2.819 178.945 176.094 0.053 0.000 1.051 585 V CA 1.913 64.297 62.300 0.139 0.000 1.036 585 V CB -1.439 30.558 31.823 0.291 0.000 0.654 585 V HN 0.607 nan 8.190 nan 0.000 0.451 586 G N -0.363 108.481 108.800 0.074 0.000 2.442 586 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.219 586 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.219 586 G C 1.766 176.644 174.900 -0.036 0.000 1.141 586 G CA 1.102 46.210 45.100 0.014 0.000 0.763 586 G HN 0.609 nan 8.290 nan 0.000 0.554 587 A N 0.477 123.279 122.820 -0.031 0.000 1.877 587 A HA 0.052 4.368 4.320 -0.006 0.000 0.216 587 A C 2.358 179.890 177.584 -0.086 0.000 1.186 587 A CA 1.700 53.698 52.037 -0.065 0.000 0.620 587 A CB -0.490 18.485 19.000 -0.041 0.000 0.822 587 A HN 0.467 nan 8.150 nan 0.000 0.443 588 L N -0.030 121.153 121.223 -0.067 0.000 2.042 588 L HA -0.121 4.215 4.340 -0.006 0.000 0.210 588 L C 2.205 178.922 176.870 -0.254 0.000 1.076 588 L CA 1.720 56.483 54.840 -0.129 0.000 0.749 588 L CB -0.494 41.524 42.059 -0.068 0.000 0.893 588 L HN 0.409 nan 8.230 nan 0.000 0.432 589 L N -0.721 120.405 121.223 -0.161 0.000 2.265 589 L HA -0.149 4.187 4.340 -0.006 0.000 0.215 589 L C 2.463 179.266 176.870 -0.111 0.000 1.117 589 L CA 0.701 55.484 54.840 -0.096 0.000 0.782 589 L CB -0.727 41.252 42.059 -0.134 0.000 0.914 589 L HN 0.312 nan 8.230 nan 0.000 0.441 590 E N 0.357 120.464 120.200 -0.155 0.000 2.204 590 E HA -0.136 4.211 4.350 -0.006 0.000 0.194 590 E C 2.337 178.820 176.600 -0.195 0.000 0.989 590 E CA 0.810 57.132 56.400 -0.129 0.000 0.824 590 E CB -0.088 29.540 29.700 -0.119 0.000 0.756 590 E HN 0.526 nan 8.360 nan 0.000 0.477 591 L N -0.285 120.700 121.223 -0.397 0.000 2.079 591 L HA -0.166 4.170 4.340 -0.006 0.000 0.210 591 L C 1.540 178.072 176.870 -0.565 0.000 1.081 591 L CA 0.951 55.468 54.840 -0.538 0.000 0.752 591 L CB -0.452 41.087 42.059 -0.867 0.000 0.896 591 L HN 0.066 nan 8.230 nan 0.000 0.433 592 F N 0.324 120.106 119.950 -0.279 0.000 2.703 592 F HA 0.130 4.654 4.527 -0.006 0.000 0.299 592 F C 0.880 176.584 175.800 -0.160 0.000 1.229 592 F CA 0.289 58.126 58.000 -0.272 0.000 1.430 592 F CB -0.813 37.975 39.000 -0.354 0.000 1.053 592 F HN -0.011 nan 8.300 nan 0.000 0.513 593 K N 0.000 120.385 120.400 -0.026 0.000 2.780 593 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 593 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 593 K CB 0.000 32.502 32.500 0.003 0.000 1.064 593 K HN 0.000 nan 8.250 nan 0.000 0.543