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 3pur_1_C DATA FIRST_RESID 192 DATA SEQUENCE PKESDRCGGC GKFTHXXXXX XXXXXXXXXX XXXLMSKKKS HHHKKNDFQW DATA SEQUENCE IGCDSCQTWY HFLCSGLEQF EYYLYEKFFC PKCVPHTGHS IRYKVVAPHR DATA SEQUENCE YRWYSPNEKH LGIEVGSKTW IEDFITRENT VPSPTDDEVC IVEDGYEFRR DATA SEQUENCE EFEKLGGADN WGKVFMVKDM DGLNMTMPKP GFDLEDVVKI MGSDYEVDTI DATA SEQUENCE DVYNQSTYSM KLDTFRKLFR DTKNRPLLYN FLSLEFSDNN EMKEIAKPPR DATA SEQUENCE FVQEISMVNR LWPDVSGXEY IKLLQREEYL PEDQRPKVEQ FCLAGMAGSY DATA SEQUENCE TDFHVDFGGS SVYYHILKGE KIFYIAAPTE QNFAAYQAHE TSPDTTTWFG DATA SEQUENCE DIANGAVKRV VIKEGQTLLI PAGWIHAVLT PVDSLVFGGN FLHLGNLEMQ DATA SEQUENCE MRVYHLENAI RKEIRSEEKF YFPNFELLHW MYMRNVLLEK ITEANQEGSD DATA SEQUENCE MREQEKNIWT ASQIMKAEME RWMDRELRLG PEKNAILPTD DKNKIMISVR DATA SEQUENCE KQIEIQTKIQ NAKNK 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 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P C 0.000 176.924 177.300 -0.627 0.000 1.155 192 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 192 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 193 K N 1.008 120.702 120.400 -1.177 0.000 2.177 193 K HA 0.727 5.044 4.320 -0.006 0.000 0.238 193 K C 0.899 177.009 176.600 -0.816 0.000 1.015 193 K CA -0.595 54.806 56.287 -1.477 0.000 0.922 193 K CB 1.668 32.840 32.500 -2.213 0.000 1.127 193 K HN 0.528 nan 8.250 nan 0.000 0.469 194 E N -0.809 118.991 120.200 -0.666 0.000 4.286 194 E HA 0.098 4.444 4.350 -0.006 0.000 0.240 194 E C 0.235 176.636 176.600 -0.332 0.000 1.038 194 E CA -0.391 55.770 56.400 -0.399 0.000 1.074 194 E CB -0.398 29.145 29.700 -0.262 0.000 2.386 194 E HN 0.421 nan 8.360 nan 0.000 0.487 195 S N 0.931 116.500 115.700 -0.218 0.000 2.954 195 S HA 0.026 4.492 4.470 -0.006 0.000 0.234 195 S C -0.150 174.440 174.600 -0.017 0.000 0.978 195 S CA -0.332 57.780 58.200 -0.147 0.000 1.045 195 S CB -0.858 62.246 63.200 -0.160 0.000 0.807 195 S HN 0.238 nan 8.310 nan 0.000 0.508 196 D N 2.521 122.824 120.400 -0.161 0.000 2.358 196 D HA 0.217 4.853 4.640 -0.006 0.000 0.244 196 D C 0.549 176.831 176.300 -0.030 0.000 1.163 196 D CA -0.075 53.845 54.000 -0.133 0.000 0.945 196 D CB 0.779 41.308 40.800 -0.452 0.000 1.152 196 D HN 0.593 nan 8.370 nan 0.000 0.451 197 R N -0.610 119.832 120.500 -0.098 0.000 2.637 197 R HA 0.461 4.797 4.340 -0.006 0.000 0.291 197 R C -0.524 175.758 176.300 -0.030 0.000 0.963 197 R CA -0.870 55.057 56.100 -0.287 0.000 0.901 197 R CB 0.943 30.680 30.300 -0.939 0.000 1.160 197 R HN 0.383 nan 8.270 nan 0.000 0.457 198 C N 3.184 122.572 119.300 0.147 0.000 2.638 198 C HA 0.200 4.656 4.460 -0.006 0.000 0.410 198 C C 1.982 176.944 174.990 -0.047 0.000 1.404 198 C CA 0.523 59.593 59.018 0.088 0.000 1.651 198 C CB -0.616 27.033 27.740 -0.151 0.000 2.495 198 C HN 1.014 nan 8.230 nan 0.000 0.606 199 G N 4.438 113.112 108.800 -0.210 0.000 2.498 199 G HA2 0.070 4.026 3.960 -0.006 0.000 0.219 199 G HA3 0.070 4.026 3.960 -0.006 0.000 0.219 199 G C 1.285 176.265 174.900 0.133 0.000 1.119 199 G CA 0.955 45.944 45.100 -0.185 0.000 0.766 199 G HN 1.024 nan 8.290 nan 0.000 0.552 200 G N 0.157 109.096 108.800 0.231 0.000 2.641 200 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.211 200 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.211 200 G C 1.871 176.849 174.900 0.130 0.000 1.190 200 G CA 1.216 46.447 45.100 0.218 0.000 0.842 200 G HN 0.699 nan 8.290 nan 0.000 0.585 201 C N 0.043 119.421 119.300 0.130 0.000 2.697 201 C HA 0.550 5.007 4.460 -0.006 0.000 0.267 201 C C 2.242 177.280 174.990 0.080 0.000 1.278 201 C CA 0.094 59.185 59.018 0.122 0.000 1.708 201 C CB -0.542 27.307 27.740 0.182 0.000 1.860 201 C HN 1.288 nan 8.230 nan 0.000 0.589 202 G N 0.896 109.714 108.800 0.029 0.000 2.189 202 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.267 202 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.267 202 G C -0.016 174.801 174.900 -0.139 0.000 0.975 202 G CA 0.587 45.651 45.100 -0.062 0.000 0.644 202 G HN 0.718 nan 8.290 nan 0.000 0.537 203 K N -0.055 120.342 120.400 -0.006 0.000 2.183 203 K HA 0.542 4.859 4.320 -0.006 0.000 0.274 203 K C 0.350 177.009 176.600 0.099 0.000 1.009 203 K CA -0.769 55.554 56.287 0.061 0.000 0.888 203 K CB 0.675 33.325 32.500 0.249 0.000 1.078 203 K HN 0.105 nan 8.250 nan 0.000 0.459 204 F N 0.688 120.762 119.950 0.208 0.000 2.532 204 F HA -0.042 4.481 4.527 -0.006 0.000 0.323 204 F C 1.384 177.334 175.800 0.250 0.000 1.234 204 F CA 0.124 58.212 58.000 0.147 0.000 1.323 204 F CB 0.112 39.147 39.000 0.059 0.000 1.183 204 F HN 0.387 nan 8.300 nan 0.000 0.589 205 T N 2.166 116.894 114.554 0.289 0.000 2.765 205 T HA -0.011 4.335 4.350 -0.006 0.000 0.284 205 T C 0.020 174.912 174.700 0.320 0.000 0.946 205 T CA -0.307 61.939 62.100 0.245 0.000 1.185 205 T CB -0.568 68.237 68.868 -0.105 0.000 0.887 205 T HN 0.302 nan 8.240 nan 0.000 0.532 226 M N 1.927 121.546 119.600 0.031 0.000 2.313 226 M HA 0.390 4.867 4.480 -0.006 0.000 0.273 226 M C 0.396 176.722 176.300 0.042 0.000 1.049 226 M CA 0.302 55.604 55.300 0.003 0.000 1.004 226 M CB -0.335 32.217 32.600 -0.081 0.000 1.461 226 M HN 0.679 nan 8.290 nan 0.000 0.514 227 S N -0.689 115.064 115.700 0.088 0.000 2.651 227 S HA 0.514 4.980 4.470 -0.006 0.000 0.279 227 S C -0.420 173.943 174.600 -0.396 0.000 1.148 227 S CA -0.992 57.195 58.200 -0.022 0.000 0.837 227 S CB 2.447 65.602 63.200 -0.073 0.000 1.138 227 S HN 0.155 nan 8.310 nan 0.000 0.478 228 K N 1.120 121.087 120.400 -0.722 0.000 2.366 228 K HA 0.105 4.421 4.320 -0.006 0.000 0.279 228 K C -0.476 175.680 176.600 -0.740 0.000 1.098 228 K CA 0.396 55.888 56.287 -1.325 0.000 1.087 228 K CB -0.131 31.921 32.500 -0.747 0.000 0.901 228 K HN 0.564 nan 8.250 nan 0.000 0.463 229 K N 3.858 123.862 120.400 -0.660 0.000 2.469 229 K HA 0.249 4.566 4.320 -0.006 0.000 0.254 229 K C -0.482 176.017 176.600 -0.168 0.000 0.939 229 K CA -0.633 55.505 56.287 -0.248 0.000 0.812 229 K CB 1.171 33.617 32.500 -0.091 0.000 1.301 229 K HN 0.395 nan 8.250 nan 0.000 0.433 230 K N 0.155 120.390 120.400 -0.274 0.000 2.589 230 K HA 0.000 4.317 4.320 -0.006 0.000 0.218 230 K C 1.368 177.548 176.600 -0.701 0.000 1.468 230 K CA 0.450 56.408 56.287 -0.548 0.000 1.002 230 K CB 0.827 33.171 32.500 -0.259 0.000 1.200 230 K HN 0.633 nan 8.250 nan 0.000 0.614 231 S N 1.877 117.356 115.700 -0.367 0.000 2.382 231 S HA -0.216 4.251 4.470 -0.006 0.000 0.228 231 S C 2.078 176.489 174.600 -0.315 0.000 1.027 231 S CA 1.405 59.454 58.200 -0.252 0.000 0.991 231 S CB -0.725 62.444 63.200 -0.053 0.000 0.823 231 S HN 0.470 nan 8.310 nan 0.000 0.469 232 H N 0.613 119.499 119.070 -0.306 0.000 2.518 232 H HA -0.080 4.472 4.556 -0.006 0.000 0.289 232 H C 1.700 176.943 175.328 -0.142 0.000 1.051 232 H CA 1.531 57.467 56.048 -0.186 0.000 1.280 232 H CB -0.979 28.693 29.762 -0.149 0.000 1.380 232 H HN 0.487 nan 8.280 nan 0.000 0.566 233 H N 2.324 121.004 119.070 -0.651 0.000 2.265 233 H HA -0.133 4.419 4.556 -0.006 0.000 0.295 233 H C 0.930 176.102 175.328 -0.259 0.000 1.084 233 H CA 1.854 57.608 56.048 -0.491 0.000 1.261 233 H CB -0.705 28.707 29.762 -0.584 0.000 1.360 233 H HN 0.791 nan 8.280 nan 0.000 0.487 234 H N -0.380 118.739 119.070 0.083 0.000 2.638 234 H HA 0.321 4.873 4.556 -0.006 0.000 0.293 234 H C 0.679 176.070 175.328 0.106 0.000 1.316 234 H CA -0.243 55.858 56.048 0.089 0.000 1.099 234 H CB -0.314 29.504 29.762 0.094 0.000 1.515 234 H HN 0.090 nan 8.280 nan 0.000 0.505 235 K N 0.843 121.347 120.400 0.174 0.000 2.546 235 K HA 0.053 4.369 4.320 -0.006 0.000 0.198 235 K C 0.907 177.624 176.600 0.194 0.000 1.028 235 K CA 0.016 56.411 56.287 0.181 0.000 1.150 235 K CB 0.195 32.787 32.500 0.153 0.000 0.876 235 K HN 0.381 nan 8.250 nan 0.000 0.508 236 K N 0.072 120.585 120.400 0.188 0.000 2.305 236 K HA 0.021 4.337 4.320 -0.006 0.000 0.199 236 K C 1.318 178.011 176.600 0.155 0.000 1.047 236 K CA 0.455 56.847 56.287 0.175 0.000 0.976 236 K CB 0.173 32.760 32.500 0.145 0.000 0.765 236 K HN 0.201 nan 8.250 nan 0.000 0.474 237 N N 1.259 120.034 118.700 0.126 0.000 2.409 237 N HA -0.103 4.633 4.740 -0.006 0.000 0.179 237 N C 0.689 176.159 175.510 -0.068 0.000 1.032 237 N CA 0.807 53.854 53.050 -0.006 0.000 0.898 237 N CB 0.127 38.550 38.487 -0.105 0.000 0.971 237 N HN 0.124 nan 8.380 nan 0.000 0.441 238 D N 0.084 120.496 120.400 0.020 0.000 2.190 238 D HA -0.140 4.496 4.640 -0.006 0.000 0.200 238 D C 0.229 176.151 176.300 -0.629 0.000 0.992 238 D CA 1.230 55.085 54.000 -0.241 0.000 0.854 238 D CB -0.080 40.551 40.800 -0.282 0.000 0.936 238 D HN 0.261 nan 8.370 nan 0.000 0.462 239 F N -0.052 119.862 119.950 -0.061 0.000 2.881 239 F HA 0.345 4.868 4.527 -0.006 0.000 0.343 239 F C 0.699 176.466 175.800 -0.054 0.000 1.233 239 F CA -0.569 57.306 58.000 -0.208 0.000 1.262 239 F CB 0.219 39.035 39.000 -0.306 0.000 0.980 239 F HN -0.315 nan 8.300 nan 0.000 0.506 240 Q N -0.774 119.135 119.800 0.181 0.000 2.166 240 Q HA 0.471 4.807 4.340 -0.006 0.000 0.226 240 Q C -1.193 174.861 176.000 0.091 0.000 0.989 240 Q CA -0.526 55.457 55.803 0.300 0.000 0.966 240 Q CB 1.499 30.485 28.738 0.414 0.000 1.173 240 Q HN 0.246 nan 8.270 nan 0.000 0.509 241 W N 0.736 122.104 121.300 0.113 0.000 2.627 241 W HA 0.618 5.274 4.660 -0.006 0.000 0.339 241 W C -0.848 175.499 176.519 -0.287 0.000 1.058 241 W CA -0.438 56.877 57.345 -0.050 0.000 1.223 241 W CB 1.017 30.541 29.460 0.108 0.000 1.389 241 W HN 0.382 nan 8.180 nan 0.000 0.541 242 I N 1.756 122.176 120.570 -0.250 0.000 2.686 242 I HA 0.824 4.990 4.170 -0.006 0.000 0.295 242 I C -0.332 175.639 176.117 -0.243 0.000 1.114 242 I CA -0.852 60.176 61.300 -0.454 0.000 1.038 242 I CB 1.804 39.126 38.000 -1.131 0.000 1.238 242 I HN 0.413 nan 8.210 nan 0.000 0.420 243 G N 5.297 113.765 108.800 -0.553 0.000 2.461 243 G HA2 0.484 4.441 3.960 -0.006 0.000 0.323 243 G HA3 0.484 4.441 3.960 -0.006 0.000 0.323 243 G C -1.120 173.614 174.900 -0.278 0.000 1.229 243 G CA -0.589 44.000 45.100 -0.852 0.000 0.941 243 G HN 0.820 nan 8.290 nan 0.000 0.477 244 C N 2.020 121.273 119.300 -0.079 0.000 2.585 244 C HA 0.261 4.717 4.460 -0.006 0.000 0.406 244 C C 1.518 176.432 174.990 -0.127 0.000 1.312 244 C CA -0.156 58.852 59.018 -0.016 0.000 1.924 244 C CB 0.022 27.804 27.740 0.070 0.000 2.578 244 C HN 0.899 nan 8.230 nan 0.000 0.580 245 D N 2.167 122.470 120.400 -0.161 0.000 2.363 245 D HA -0.022 4.615 4.640 -0.006 0.000 0.220 245 D C 1.869 178.205 176.300 0.060 0.000 0.994 245 D CA 1.287 55.218 54.000 -0.115 0.000 0.890 245 D CB 0.464 41.106 40.800 -0.263 0.000 0.906 245 D HN 0.653 nan 8.370 nan 0.000 0.530 246 S N -1.413 114.366 115.700 0.131 0.000 2.583 246 S HA -0.062 4.405 4.470 -0.006 0.000 0.203 246 S C 2.224 176.869 174.600 0.075 0.000 0.952 246 S CA 0.626 58.908 58.200 0.136 0.000 0.887 246 S CB -0.672 62.609 63.200 0.135 0.000 0.857 246 S HN 0.551 nan 8.310 nan 0.000 0.611 247 C N 1.852 121.193 119.300 0.069 0.000 2.472 247 C HA 0.337 4.793 4.460 -0.006 0.000 0.278 247 C C 1.067 176.068 174.990 0.019 0.000 1.447 247 C CA 0.388 59.439 59.018 0.055 0.000 1.773 247 C CB -1.271 26.514 27.740 0.074 0.000 1.793 247 C HN 0.666 nan 8.230 nan 0.000 0.544 248 Q N 0.961 120.750 119.800 -0.018 0.000 2.481 248 Q HA -0.194 4.143 4.340 -0.006 0.000 0.258 248 Q C 0.433 176.379 176.000 -0.090 0.000 0.961 248 Q CA 1.758 57.515 55.803 -0.077 0.000 1.121 248 Q CB -2.665 26.064 28.738 -0.014 0.000 1.503 248 Q HN 1.002 nan 8.270 nan 0.000 0.544 249 T N -2.826 111.678 114.554 -0.084 0.000 2.909 249 T HA 0.439 4.786 4.350 -0.006 0.000 0.289 249 T C 0.040 174.580 174.700 -0.267 0.000 1.005 249 T CA -0.491 61.530 62.100 -0.132 0.000 1.084 249 T CB 0.931 69.678 68.868 -0.202 0.000 0.975 249 T HN 0.246 nan 8.240 nan 0.000 0.509 250 W N 1.560 122.709 121.300 -0.251 0.000 2.436 250 W HA 0.634 5.290 4.660 -0.006 0.000 0.347 250 W C -0.902 175.443 176.519 -0.291 0.000 1.136 250 W CA -0.528 56.757 57.345 -0.100 0.000 1.286 250 W CB 0.957 30.431 29.460 0.023 0.000 1.253 250 W HN 0.645 nan 8.180 nan 0.000 0.617 251 Y N -0.468 120.040 120.300 0.346 0.000 2.534 251 Y HA 0.259 4.805 4.550 -0.006 0.000 0.345 251 Y C -0.125 175.490 175.900 -0.476 0.000 1.031 251 Y CA -1.472 56.598 58.100 -0.050 0.000 1.022 251 Y CB 1.219 39.624 38.460 -0.091 0.000 1.292 251 Y HN 0.330 nan 8.280 nan 0.000 0.459 252 H N 1.720 120.416 119.070 -0.624 0.000 2.897 252 H HA 0.021 4.573 4.556 -0.006 0.000 0.347 252 H C 0.369 175.388 175.328 -0.516 0.000 1.068 252 H CA 0.308 55.876 56.048 -0.801 0.000 1.426 252 H CB 0.713 30.106 29.762 -0.615 0.000 1.410 252 H HN 0.742 nan 8.280 nan 0.000 0.597 253 F N 1.161 120.838 119.950 -0.455 0.000 2.120 253 F HA -0.270 4.253 4.527 -0.006 0.000 0.300 253 F C 2.330 177.839 175.800 -0.486 0.000 1.095 253 F CA 0.987 58.580 58.000 -0.679 0.000 1.249 253 F CB -0.120 38.120 39.000 -1.266 0.000 0.995 253 F HN 0.539 nan 8.300 nan 0.000 0.480 254 L N -0.790 120.275 121.223 -0.265 0.000 2.187 254 L HA -0.287 4.050 4.340 -0.006 0.000 0.213 254 L C 1.672 178.483 176.870 -0.097 0.000 1.100 254 L CA 1.252 55.973 54.840 -0.199 0.000 0.765 254 L CB -0.409 41.318 42.059 -0.554 0.000 0.904 254 L HN 0.349 nan 8.230 nan 0.000 0.437 255 C N -1.738 117.511 119.300 -0.085 0.000 2.926 255 C HA 0.073 4.530 4.460 -0.006 0.000 0.272 255 C C 2.738 177.695 174.990 -0.056 0.000 1.249 255 C CA 0.311 59.327 59.018 -0.002 0.000 1.691 255 C CB -0.759 27.038 27.740 0.095 0.000 1.983 255 C HN 0.652 nan 8.230 nan 0.000 0.615 256 S N 0.826 116.437 115.700 -0.148 0.000 2.507 256 S HA 0.201 4.667 4.470 -0.006 0.000 0.235 256 S C 1.710 176.212 174.600 -0.165 0.000 0.988 256 S CA 1.404 59.414 58.200 -0.318 0.000 0.944 256 S CB -0.483 62.443 63.200 -0.458 0.000 0.762 256 S HN 1.119 nan 8.310 nan 0.000 0.526 257 G N -0.049 108.715 108.800 -0.060 0.000 2.175 257 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.244 257 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.244 257 G C -0.219 174.714 174.900 0.055 0.000 0.982 257 G CA 0.100 45.203 45.100 0.004 0.000 0.641 257 G HN 0.462 nan 8.290 nan 0.000 0.527 258 L N 1.718 122.987 121.223 0.076 0.000 2.350 258 L HA 0.534 4.870 4.340 -0.006 0.000 0.275 258 L C 0.785 177.735 176.870 0.135 0.000 1.099 258 L CA -0.456 54.461 54.840 0.128 0.000 0.808 258 L CB 1.015 43.199 42.059 0.209 0.000 1.149 258 L HN 0.322 nan 8.230 nan 0.000 0.442 259 E N 1.667 121.841 120.200 -0.044 0.000 2.349 259 E HA 0.072 4.419 4.350 -0.006 0.000 0.262 259 E C 0.368 176.674 176.600 -0.489 0.000 1.088 259 E CA -0.368 55.961 56.400 -0.118 0.000 0.899 259 E CB 0.823 30.567 29.700 0.074 0.000 1.044 259 E HN 0.522 nan 8.360 nan 0.000 0.420 260 Q N 1.742 121.198 119.800 -0.573 0.000 2.173 260 Q HA -0.235 4.102 4.340 -0.006 0.000 0.208 260 Q C 1.698 177.219 176.000 -0.799 0.000 0.989 260 Q CA 1.988 57.136 55.803 -1.092 0.000 0.872 260 Q CB -0.207 28.279 28.738 -0.420 0.000 0.909 260 Q HN 0.726 nan 8.270 nan 0.000 0.420 261 F N -0.762 118.937 119.950 -0.418 0.000 2.699 261 F HA 0.098 4.622 4.527 -0.005 0.000 0.298 261 F C 1.101 176.688 175.800 -0.355 0.000 1.154 261 F CA 0.547 58.331 58.000 -0.360 0.000 1.457 261 F CB -0.010 38.974 39.000 -0.027 0.000 1.106 261 F HN 0.014 nan 8.300 nan 0.000 0.585 262 E N -0.805 118.797 120.200 -0.995 0.000 2.452 262 E HA -0.052 4.294 4.350 -0.006 0.000 0.197 262 E C 1.351 177.748 176.600 -0.337 0.000 1.022 262 E CA -0.052 55.895 56.400 -0.755 0.000 0.890 262 E CB -0.217 29.121 29.700 -0.603 0.000 0.918 262 E HN 0.352 nan 8.360 nan 0.000 0.496 263 Y N 0.269 120.308 120.300 -0.434 0.000 2.114 263 Y HA -0.282 4.264 4.550 -0.006 0.000 0.282 263 Y C 2.184 177.895 175.900 -0.315 0.000 1.165 263 Y CA 1.144 58.988 58.100 -0.428 0.000 1.148 263 Y CB -1.119 36.899 38.460 -0.737 0.000 0.972 263 Y HN 0.317 nan 8.280 nan 0.000 0.504 264 Y N -1.837 118.279 120.300 -0.307 0.000 2.466 264 Y HA 0.277 4.824 4.550 -0.006 0.000 0.272 264 Y C 1.555 177.289 175.900 -0.278 0.000 1.169 264 Y CA 0.075 57.975 58.100 -0.333 0.000 1.285 264 Y CB -0.783 37.407 38.460 -0.450 0.000 1.078 264 Y HN -0.036 nan 8.280 nan 0.000 0.523 265 L N -0.332 120.429 121.223 -0.769 0.000 2.156 265 L HA -0.043 4.293 4.340 -0.006 0.000 0.208 265 L C -0.173 176.440 176.870 -0.428 0.000 1.095 265 L CA 0.589 54.940 54.840 -0.814 0.000 0.770 265 L CB -0.293 41.109 42.059 -1.096 0.000 0.914 265 L HN 0.172 nan 8.230 nan 0.000 0.439 266 Y N -0.549 119.766 120.300 0.025 0.000 2.331 266 Y HA 0.155 4.701 4.550 -0.006 0.000 0.338 266 Y C 1.130 176.856 175.900 -0.290 0.000 0.976 266 Y CA -0.930 57.125 58.100 -0.075 0.000 1.137 266 Y CB 1.083 39.543 38.460 0.000 0.000 1.172 266 Y HN -0.077 nan 8.280 nan 0.000 0.478 267 E N 2.494 122.331 120.200 -0.606 0.000 2.112 267 E HA -0.088 4.259 4.350 -0.006 0.000 0.190 267 E C 0.164 176.561 176.600 -0.338 0.000 0.979 267 E CA 0.652 56.506 56.400 -0.910 0.000 0.814 267 E CB 0.358 29.437 29.700 -1.035 0.000 0.762 267 E HN 0.489 nan 8.360 nan 0.000 0.460 268 K N 0.459 120.698 120.400 -0.267 0.000 2.572 268 K HA 0.133 4.449 4.320 -0.006 0.000 0.244 268 K C -1.615 174.702 176.600 -0.472 0.000 0.965 268 K CA -0.465 55.609 56.287 -0.355 0.000 0.943 268 K CB 0.503 32.761 32.500 -0.404 0.000 1.154 268 K HN -0.047 nan 8.250 nan 0.000 0.447 269 F N 5.367 125.006 119.950 -0.518 0.000 2.424 269 F HA 0.380 4.903 4.527 -0.006 0.000 0.356 269 F C -1.199 174.252 175.800 -0.583 0.000 1.110 269 F CA -0.537 57.179 58.000 -0.474 0.000 1.161 269 F CB 0.427 39.270 39.000 -0.261 0.000 1.115 269 F HN 0.388 nan 8.300 nan 0.000 0.507 270 F N 6.442 125.882 119.950 -0.850 0.000 2.404 270 F HA 0.320 4.843 4.527 -0.006 0.000 0.354 270 F C 0.635 175.647 175.800 -1.314 0.000 1.122 270 F CA -1.073 56.420 58.000 -0.845 0.000 1.080 270 F CB 0.627 39.313 39.000 -0.523 0.000 1.131 270 F HN 0.598 nan 8.300 nan 0.000 0.471 271 C N 3.276 122.032 119.300 -0.906 0.000 2.580 271 C HA 0.323 4.779 4.460 -0.006 0.000 0.371 271 C C -1.222 173.548 174.990 -0.366 0.000 1.308 271 C CA -1.392 57.178 59.018 -0.746 0.000 2.428 271 C CB 1.076 28.670 27.740 -0.244 0.000 2.529 271 C HN 0.653 nan 8.230 nan 0.000 0.657 272 P HA -0.131 nan 4.420 nan 0.000 0.216 272 P C 1.354 178.588 177.300 -0.111 0.000 1.150 272 P CA 2.026 65.042 63.100 -0.140 0.000 0.843 272 P CB -0.097 31.550 31.700 -0.087 0.000 0.787 273 K N -1.605 118.754 120.400 -0.068 0.000 2.283 273 K HA -0.041 4.275 4.320 -0.006 0.000 0.202 273 K C 1.598 178.174 176.600 -0.039 0.000 1.048 273 K CA 1.106 57.388 56.287 -0.008 0.000 0.948 273 K CB -0.398 32.143 32.500 0.069 0.000 0.742 273 K HN 0.250 nan 8.250 nan 0.000 0.458 274 C N -0.356 118.838 119.300 -0.176 0.000 2.700 274 C HA 0.083 4.539 4.460 -0.006 0.000 0.297 274 C C 2.480 177.035 174.990 -0.725 0.000 1.293 274 C CA -0.326 58.414 59.018 -0.464 0.000 1.756 274 C CB -0.126 27.436 27.740 -0.297 0.000 2.210 274 C HN 0.152 nan 8.230 nan 0.000 0.553 275 V N 2.723 122.373 119.914 -0.441 0.000 2.313 275 V HA -0.223 3.894 4.120 -0.006 0.000 0.253 275 V C -0.177 175.654 176.094 -0.438 0.000 1.070 275 V CA 2.514 64.556 62.300 -0.430 0.000 1.057 275 V CB -1.941 29.707 31.823 -0.291 0.000 0.653 275 V HN 0.367 nan 8.190 nan 0.000 0.450 276 P HA -0.184 nan 4.420 nan 0.000 0.217 276 P C 1.371 178.566 177.300 -0.175 0.000 1.151 276 P CA 2.079 65.067 63.100 -0.187 0.000 0.849 276 P CB -0.213 31.454 31.700 -0.055 0.000 0.787 277 H N -3.657 115.290 119.070 -0.204 0.000 2.750 277 H HA 0.251 4.803 4.556 -0.006 0.000 0.263 277 H C 1.272 176.425 175.328 -0.291 0.000 0.964 277 H CA 1.315 57.240 56.048 -0.206 0.000 1.205 277 H CB -0.661 29.006 29.762 -0.158 0.000 1.454 277 H HN 0.126 nan 8.280 nan 0.000 0.503 278 T N -2.263 111.891 114.554 -0.666 0.000 3.033 278 T HA 0.426 4.772 4.350 -0.006 0.000 0.248 278 T C 1.289 175.564 174.700 -0.708 0.000 1.040 278 T CA 0.598 62.205 62.100 -0.821 0.000 1.133 278 T CB 0.261 68.274 68.868 -1.426 0.000 0.895 278 T HN 0.709 nan 8.240 nan 0.000 0.465 279 G N 1.118 109.568 108.800 -0.583 0.000 2.549 279 G HA2 -0.027 3.930 3.960 -0.006 0.000 0.404 279 G HA3 -0.027 3.930 3.960 -0.006 0.000 0.404 279 G C -0.961 173.684 174.900 -0.425 0.000 1.292 279 G CA -0.597 44.220 45.100 -0.470 0.000 0.935 279 G HN 0.665 nan 8.290 nan 0.000 0.512 280 H N 0.216 119.233 119.070 -0.089 0.000 2.547 280 H HA 0.544 5.096 4.556 -0.006 0.000 0.362 280 H C 1.263 176.634 175.328 0.072 0.000 1.181 280 H CA 0.434 56.450 56.048 -0.054 0.000 1.376 280 H CB 0.850 30.574 29.762 -0.063 0.000 1.488 280 H HN 0.612 nan 8.280 nan 0.000 0.583 281 S N 1.305 117.011 115.700 0.011 0.000 2.569 281 S HA 0.038 4.505 4.470 -0.006 0.000 0.274 281 S C 0.656 175.212 174.600 -0.074 0.000 1.353 281 S CA -0.341 57.724 58.200 -0.224 0.000 1.023 281 S CB 0.208 62.958 63.200 -0.751 0.000 0.876 281 S HN 0.284 nan 8.310 nan 0.000 0.540 282 I N 2.250 122.789 120.570 -0.051 0.000 2.336 282 I HA 0.307 4.474 4.170 -0.006 0.000 0.292 282 I C 0.787 177.014 176.117 0.183 0.000 0.991 282 I CA -0.454 60.894 61.300 0.079 0.000 1.227 282 I CB 0.683 38.694 38.000 0.018 0.000 1.366 282 I HN 0.577 nan 8.210 nan 0.000 0.466 283 R N 4.361 125.020 120.500 0.266 0.000 2.615 283 R HA 0.278 4.614 4.340 -0.006 0.000 0.270 283 R C -0.807 175.580 176.300 0.146 0.000 1.081 283 R CA -0.638 55.607 56.100 0.242 0.000 1.154 283 R CB 0.165 30.606 30.300 0.234 0.000 1.063 283 R HN 0.303 nan 8.270 nan 0.000 0.519 284 Y N 1.171 121.594 120.300 0.206 0.000 2.702 284 Y HA -0.069 4.477 4.550 -0.006 0.000 0.336 284 Y C 0.830 176.948 175.900 0.363 0.000 1.235 284 Y CA 0.582 58.824 58.100 0.238 0.000 1.492 284 Y CB 0.200 38.753 38.460 0.154 0.000 1.308 284 Y HN 0.229 nan 8.280 nan 0.000 0.589 285 K N 1.449 122.100 120.400 0.417 0.000 2.436 285 K HA 0.111 4.427 4.320 -0.006 0.000 0.275 285 K C -0.805 176.074 176.600 0.465 0.000 0.999 285 K CA -0.096 56.395 56.287 0.339 0.000 0.980 285 K CB 0.354 32.995 32.500 0.236 0.000 0.919 285 K HN 0.404 nan 8.250 nan 0.000 0.484 286 V N 5.345 125.470 119.914 0.351 0.000 2.302 286 V HA -0.030 4.086 4.120 -0.006 0.000 0.244 286 V C 1.100 177.357 176.094 0.271 0.000 1.160 286 V CA 0.061 62.581 62.300 0.365 0.000 1.127 286 V CB -0.121 31.763 31.823 0.102 0.000 1.253 286 V HN 0.563 nan 8.190 nan 0.000 0.496 287 V N 3.266 123.356 119.914 0.293 0.000 2.788 287 V HA 0.175 4.292 4.120 -0.006 0.000 0.251 287 V C 1.357 177.535 176.094 0.142 0.000 1.068 287 V CA 1.250 63.659 62.300 0.181 0.000 1.090 287 V CB 0.017 31.928 31.823 0.147 0.000 0.710 287 V HN 0.828 nan 8.190 nan 0.000 0.467 288 A N -0.141 122.752 122.820 0.121 0.000 3.216 288 A HA 0.609 4.925 4.320 -0.006 0.000 0.321 288 A C -1.900 175.664 177.584 -0.033 0.000 1.042 288 A CA -0.856 51.162 52.037 -0.031 0.000 0.838 288 A CB 0.461 19.307 19.000 -0.256 0.000 1.136 288 A HN 0.247 nan 8.150 nan 0.000 0.483 289 P HA -0.189 nan 4.420 nan 0.000 0.222 289 P C 0.892 178.220 177.300 0.046 0.000 1.142 289 P CA 1.473 64.609 63.100 0.060 0.000 0.788 289 P CB -0.097 31.634 31.700 0.052 0.000 0.767 290 H N -3.087 115.970 119.070 -0.022 0.000 2.586 290 H HA 0.318 4.870 4.556 -0.006 0.000 0.273 290 H C 0.367 175.635 175.328 -0.100 0.000 0.997 290 H CA -0.105 55.919 56.048 -0.040 0.000 1.177 290 H CB 0.130 29.871 29.762 -0.035 0.000 1.471 290 H HN -0.041 nan 8.280 nan 0.000 0.538 291 R N 0.284 120.551 120.500 -0.387 0.000 2.803 291 R HA 0.212 4.549 4.340 -0.006 0.000 0.276 291 R C 0.357 176.566 176.300 -0.152 0.000 0.978 291 R CA -0.866 54.989 56.100 -0.407 0.000 0.939 291 R CB 0.806 30.811 30.300 -0.491 0.000 1.179 291 R HN 0.151 nan 8.270 nan 0.000 0.472 292 Y N 1.012 121.272 120.300 -0.066 0.000 2.181 292 Y HA -0.108 4.439 4.550 -0.006 0.000 0.288 292 Y C 1.130 176.987 175.900 -0.071 0.000 1.146 292 Y CA 0.794 58.899 58.100 0.009 0.000 1.164 292 Y CB 0.120 38.557 38.460 -0.037 0.000 0.982 292 Y HN 0.116 nan 8.280 nan 0.000 0.515 293 R N 2.341 122.731 120.500 -0.183 0.000 4.164 293 R HA -0.039 4.297 4.340 -0.006 0.000 0.195 293 R C 0.535 176.333 176.300 -0.837 0.000 1.712 293 R CA -0.151 55.504 56.100 -0.742 0.000 1.457 293 R CB -0.633 29.186 30.300 -0.803 0.000 1.387 293 R HN 0.583 nan 8.270 nan 0.000 0.785 294 W N 0.946 122.093 121.300 -0.256 0.000 2.468 294 W HA -0.213 4.444 4.660 -0.006 0.000 0.262 294 W C 0.374 176.836 176.519 -0.094 0.000 1.241 294 W CA 0.353 57.618 57.345 -0.134 0.000 1.232 294 W CB -0.653 28.832 29.460 0.042 0.000 1.124 294 W HN 0.452 nan 8.180 nan 0.000 0.597 295 Y N 1.116 121.146 120.300 -0.451 0.000 2.490 295 Y HA 0.424 4.970 4.550 -0.006 0.000 0.281 295 Y C 0.892 176.671 175.900 -0.201 0.000 1.174 295 Y CA -0.069 57.816 58.100 -0.359 0.000 1.295 295 Y CB -1.068 36.818 38.460 -0.957 0.000 1.062 295 Y HN -0.155 nan 8.280 nan 0.000 0.522 296 S N 1.961 117.368 115.700 -0.489 0.000 2.422 296 S HA 0.363 4.829 4.470 -0.006 0.000 0.308 296 S C -1.874 172.655 174.600 -0.118 0.000 1.097 296 S CA -1.676 56.359 58.200 -0.275 0.000 1.099 296 S CB 1.130 64.079 63.200 -0.419 0.000 0.976 296 S HN -0.003 nan 8.310 nan 0.000 0.471 297 P HA -0.010 nan 4.420 nan 0.000 0.218 297 P C 0.482 177.808 177.300 0.044 0.000 1.149 297 P CA 1.047 64.169 63.100 0.037 0.000 0.817 297 P CB -0.095 31.644 31.700 0.065 0.000 0.785 298 N N -0.476 118.239 118.700 0.025 0.000 2.635 298 N HA -0.100 4.636 4.740 -0.006 0.000 0.191 298 N C 1.109 176.653 175.510 0.056 0.000 1.155 298 N CA 0.446 53.534 53.050 0.064 0.000 0.927 298 N CB -0.128 38.379 38.487 0.034 0.000 0.976 298 N HN 0.328 nan 8.380 nan 0.000 0.448 299 E N -0.309 119.862 120.200 -0.047 0.000 2.572 299 E HA 0.025 4.371 4.350 -0.006 0.000 0.220 299 E C 1.018 177.521 176.600 -0.162 0.000 0.945 299 E CA -0.096 56.194 56.400 -0.183 0.000 1.070 299 E CB 0.373 29.918 29.700 -0.259 0.000 1.090 299 E HN 0.208 nan 8.360 nan 0.000 0.506 300 K N 1.590 121.990 120.400 -0.000 0.000 2.160 300 K HA -0.188 4.128 4.320 -0.006 0.000 0.206 300 K C 1.994 178.736 176.600 0.237 0.000 1.047 300 K CA 1.561 57.927 56.287 0.132 0.000 0.930 300 K CB -0.078 32.512 32.500 0.150 0.000 0.720 300 K HN 0.323 nan 8.250 nan 0.000 0.450 301 H N -0.798 118.333 119.070 0.100 0.000 2.553 301 H HA 0.139 4.692 4.556 -0.006 0.000 0.265 301 H C 0.705 176.082 175.328 0.082 0.000 0.964 301 H CA -0.276 55.818 56.048 0.077 0.000 1.156 301 H CB -0.214 29.568 29.762 0.033 0.000 1.411 301 H HN 0.054 nan 8.280 nan 0.000 0.558 302 L N 1.019 122.038 121.223 -0.340 0.000 2.490 302 L HA 0.342 4.678 4.340 -0.006 0.000 0.245 302 L C 1.257 178.127 176.870 0.000 0.000 1.185 302 L CA -0.309 54.375 54.840 -0.261 0.000 0.813 302 L CB 0.529 42.384 42.059 -0.340 0.000 1.233 302 L HN 0.200 nan 8.230 nan 0.000 0.489 303 G N -0.069 108.718 108.800 -0.022 0.000 2.572 303 G HA2 0.392 4.348 3.960 -0.006 0.000 0.261 303 G HA3 0.392 4.348 3.960 -0.006 0.000 0.261 303 G C -0.239 174.713 174.900 0.086 0.000 1.197 303 G CA -0.730 44.388 45.100 0.028 0.000 0.870 303 G HN 0.419 nan 8.290 nan 0.000 0.548 304 I N 0.906 121.535 120.570 0.099 0.000 2.517 304 I HA 0.046 4.212 4.170 -0.006 0.000 0.285 304 I C 0.489 176.624 176.117 0.029 0.000 1.106 304 I CA 0.391 61.770 61.300 0.132 0.000 1.402 304 I CB 0.418 38.514 38.000 0.160 0.000 1.399 304 I HN 0.433 nan 8.210 nan 0.000 0.535 305 E N 4.764 124.898 120.200 -0.109 0.000 2.249 305 E HA 0.141 4.487 4.350 -0.006 0.000 0.280 305 E C 0.831 177.249 176.600 -0.304 0.000 1.016 305 E CA -0.538 55.668 56.400 -0.323 0.000 0.830 305 E CB 2.231 31.424 29.700 -0.845 0.000 1.081 305 E HN 0.424 nan 8.360 nan 0.000 0.395 306 V N 2.959 122.614 119.914 -0.432 0.000 2.453 306 V HA -0.229 3.887 4.120 -0.006 0.000 0.252 306 V C 1.760 177.322 176.094 -0.886 0.000 1.068 306 V CA 2.447 64.091 62.300 -1.093 0.000 1.070 306 V CB -0.381 31.032 31.823 -0.683 0.000 0.664 306 V HN 0.930 nan 8.190 nan 0.000 0.461 307 G N -0.445 108.340 108.800 -0.026 0.000 3.042 307 G HA2 0.035 3.991 3.960 -0.006 0.000 0.212 307 G HA3 0.035 3.991 3.960 -0.006 0.000 0.212 307 G C 0.717 175.830 174.900 0.354 0.000 1.166 307 G CA 0.619 45.837 45.100 0.197 0.000 0.767 307 G HN 0.620 nan 8.290 nan 0.000 0.546 308 S N -0.457 115.425 115.700 0.303 0.000 2.600 308 S HA 0.249 4.716 4.470 -0.006 0.000 0.265 308 S C 1.334 176.017 174.600 0.139 0.000 1.325 308 S CA -0.185 58.163 58.200 0.246 0.000 1.002 308 S CB 2.007 65.267 63.200 0.101 0.000 0.921 308 S HN 0.193 nan 8.310 nan 0.000 0.554 309 K N 0.631 120.862 120.400 -0.283 0.000 2.001 309 K HA -0.170 4.147 4.320 -0.006 0.000 0.214 309 K C 2.032 178.549 176.600 -0.139 0.000 1.050 309 K CA 2.159 58.102 56.287 -0.574 0.000 0.934 309 K CB -1.112 30.775 32.500 -1.021 0.000 0.718 309 K HN 0.796 nan 8.250 nan 0.000 0.443 310 T N 0.102 114.619 114.554 -0.061 0.000 2.635 310 T HA -0.228 4.119 4.350 -0.006 0.000 0.267 310 T C 1.244 175.972 174.700 0.046 0.000 1.040 310 T CA 1.830 63.935 62.100 0.007 0.000 1.156 310 T CB -0.542 68.369 68.868 0.072 0.000 0.863 310 T HN 0.563 nan 8.240 nan 0.000 0.430 311 W N 1.432 122.698 121.300 -0.056 0.000 2.358 311 W HA -0.023 4.633 4.660 -0.007 0.000 0.303 311 W C 1.897 178.367 176.519 -0.080 0.000 1.208 311 W CA 0.810 58.110 57.345 -0.074 0.000 1.274 311 W CB -0.362 29.042 29.460 -0.093 0.000 1.138 311 W HN 0.179 nan 8.180 nan 0.000 0.515 312 I N 0.528 121.241 120.570 0.240 0.000 2.202 312 I HA -0.290 3.877 4.170 -0.006 0.000 0.242 312 I C 2.269 178.362 176.117 -0.039 0.000 1.091 312 I CA 1.751 63.127 61.300 0.127 0.000 1.368 312 I CB -0.690 37.492 38.000 0.305 0.000 1.058 312 I HN 0.062 nan 8.210 nan 0.000 0.410 313 E N 0.675 120.856 120.200 -0.031 0.000 2.051 313 E HA -0.300 4.046 4.350 -0.006 0.000 0.192 313 E C 1.695 178.206 176.600 -0.149 0.000 0.991 313 E CA 1.870 58.231 56.400 -0.065 0.000 0.799 313 E CB -0.244 29.425 29.700 -0.052 0.000 0.748 313 E HN 0.518 nan 8.360 nan 0.000 0.449 314 D N 0.293 120.569 120.400 -0.207 0.000 2.097 314 D HA -0.211 4.425 4.640 -0.006 0.000 0.195 314 D C 1.820 177.891 176.300 -0.381 0.000 0.989 314 D CA 0.962 54.800 54.000 -0.270 0.000 0.827 314 D CB -0.250 40.381 40.800 -0.281 0.000 0.966 314 D HN 0.145 nan 8.370 nan 0.000 0.456 315 F N 0.772 120.250 119.950 -0.787 0.000 2.091 315 F HA -0.188 4.335 4.527 -0.006 0.000 0.299 315 F C 2.080 177.560 175.800 -0.534 0.000 1.103 315 F CA 1.483 58.910 58.000 -0.955 0.000 1.228 315 F CB -0.184 37.843 39.000 -1.622 0.000 0.984 315 F HN 0.015 nan 8.300 nan 0.000 0.477 316 I N 0.381 120.710 120.570 -0.401 0.000 2.185 316 I HA -0.389 3.777 4.170 -0.006 0.000 0.246 316 I C 2.433 178.356 176.117 -0.323 0.000 1.088 316 I CA 2.052 63.160 61.300 -0.318 0.000 1.347 316 I CB -0.895 37.035 38.000 -0.116 0.000 1.041 316 I HN 0.378 nan 8.210 nan 0.000 0.415 317 T N -1.030 113.354 114.554 -0.285 0.000 3.035 317 T HA -0.129 4.217 4.350 -0.006 0.000 0.268 317 T C 1.644 176.195 174.700 -0.249 0.000 1.109 317 T CA 0.829 62.797 62.100 -0.219 0.000 1.119 317 T CB -0.279 68.487 68.868 -0.172 0.000 0.900 317 T HN 0.559 nan 8.240 nan 0.000 0.503 318 R N 0.836 121.113 120.500 -0.372 0.000 2.446 318 R HA 0.284 4.620 4.340 -0.006 0.000 0.254 318 R C 1.786 177.834 176.300 -0.419 0.000 0.918 318 R CA 0.434 56.332 56.100 -0.337 0.000 1.069 318 R CB -0.156 29.964 30.300 -0.300 0.000 1.194 318 R HN 0.490 nan 8.270 nan 0.000 0.534 319 E N 2.357 122.170 120.200 -0.646 0.000 2.204 319 E HA -0.223 4.123 4.350 -0.006 0.000 0.195 319 E C 0.904 177.409 176.600 -0.158 0.000 0.990 319 E CA 1.849 57.847 56.400 -0.671 0.000 0.821 319 E CB -0.547 28.578 29.700 -0.958 0.000 0.750 319 E HN 0.714 nan 8.360 nan 0.000 0.477 320 N N 0.288 118.919 118.700 -0.114 0.000 2.521 320 N HA -0.096 4.640 4.740 -0.006 0.000 0.188 320 N C 1.122 176.643 175.510 0.018 0.000 1.146 320 N CA 1.054 54.100 53.050 -0.007 0.000 0.893 320 N CB -0.090 38.383 38.487 -0.022 0.000 0.975 320 N HN 0.315 nan 8.380 nan 0.000 0.451 321 T N -3.108 111.445 114.554 -0.002 0.000 3.129 321 T HA 0.154 4.500 4.350 -0.006 0.000 0.251 321 T C 0.451 175.210 174.700 0.098 0.000 1.117 321 T CA -0.450 61.669 62.100 0.032 0.000 1.034 321 T CB -0.443 68.427 68.868 0.003 0.000 0.968 321 T HN -0.045 nan 8.240 nan 0.000 0.526 322 V N 5.081 125.092 119.914 0.161 0.000 2.529 322 V HA 0.238 4.355 4.120 -0.006 0.000 0.292 322 V C -1.768 174.455 176.094 0.214 0.000 1.028 322 V CA -1.820 60.644 62.300 0.272 0.000 1.074 322 V CB 0.358 32.471 31.823 0.484 0.000 0.958 322 V HN 0.416 nan 8.190 nan 0.000 0.481 323 P HA 0.114 nan 4.420 nan 0.000 0.268 323 P C -0.079 177.309 177.300 0.147 0.000 1.205 323 P CA -0.089 63.096 63.100 0.142 0.000 0.771 323 P CB 0.537 32.313 31.700 0.126 0.000 0.858 324 S N 3.818 119.584 115.700 0.110 0.000 2.576 324 S HA 0.204 4.670 4.470 -0.006 0.000 0.272 324 S C -1.737 172.924 174.600 0.102 0.000 1.352 324 S CA -0.580 57.678 58.200 0.097 0.000 1.021 324 S CB -0.731 62.510 63.200 0.069 0.000 0.887 324 S HN 0.498 nan 8.310 nan 0.000 0.542 325 P HA 0.212 nan 4.420 nan 0.000 0.278 325 P C 0.048 177.395 177.300 0.079 0.000 1.258 325 P CA -0.510 62.654 63.100 0.105 0.000 0.811 325 P CB 0.263 32.021 31.700 0.096 0.000 1.063 326 T N -2.053 112.553 114.554 0.087 0.000 2.754 326 T HA 0.109 4.456 4.350 -0.006 0.000 0.286 326 T C 0.872 175.601 174.700 0.048 0.000 0.997 326 T CA -0.166 61.973 62.100 0.066 0.000 0.982 326 T CB -0.007 68.903 68.868 0.069 0.000 1.027 326 T HN 0.233 nan 8.240 nan 0.000 0.529 327 D N -0.077 120.345 120.400 0.036 0.000 2.269 327 D HA -0.028 4.608 4.640 -0.006 0.000 0.208 327 D C 1.495 177.804 176.300 0.015 0.000 0.963 327 D CA 0.660 54.670 54.000 0.017 0.000 0.864 327 D CB -0.159 40.653 40.800 0.019 0.000 0.936 327 D HN 0.559 nan 8.370 nan 0.000 0.505 328 D N 0.718 121.144 120.400 0.043 0.000 2.269 328 D HA -0.077 4.559 4.640 -0.006 0.000 0.208 328 D C 1.705 178.066 176.300 0.101 0.000 0.963 328 D CA 0.663 54.700 54.000 0.062 0.000 0.864 328 D CB 0.198 41.040 40.800 0.069 0.000 0.936 328 D HN 0.413 nan 8.370 nan 0.000 0.505 329 E N -0.352 119.919 120.200 0.118 0.000 2.127 329 E HA 0.073 4.420 4.350 -0.006 0.000 0.191 329 E C 0.485 177.058 176.600 -0.045 0.000 0.964 329 E CA 0.178 56.706 56.400 0.213 0.000 0.832 329 E CB 1.190 31.078 29.700 0.313 0.000 0.790 329 E HN -0.079 nan 8.360 nan 0.000 0.465 330 V N 0.110 119.969 119.914 -0.093 0.000 2.841 330 V HA 0.385 4.502 4.120 -0.006 0.000 0.310 330 V C -1.752 174.226 176.094 -0.193 0.000 1.090 330 V CA -0.978 61.198 62.300 -0.206 0.000 0.930 330 V CB 1.922 33.651 31.823 -0.157 0.000 1.014 330 V HN 0.251 nan 8.190 nan 0.000 0.425 331 C N 7.780 126.890 119.300 -0.316 0.000 2.319 331 C HA 0.665 5.121 4.460 -0.006 0.000 0.323 331 C C -0.321 174.668 174.990 -0.002 0.000 1.277 331 C CA -0.700 58.201 59.018 -0.195 0.000 1.517 331 C CB -0.574 26.948 27.740 -0.365 0.000 2.206 331 C HN 0.787 nan 8.230 nan 0.000 0.486 332 I N 7.181 127.780 120.570 0.049 0.000 2.331 332 I HA 0.530 4.696 4.170 -0.006 0.000 0.292 332 I C 0.034 176.228 176.117 0.128 0.000 0.998 332 I CA -0.247 61.105 61.300 0.086 0.000 1.267 332 I CB 1.392 39.421 38.000 0.048 0.000 1.386 332 I HN 0.592 nan 8.210 nan 0.000 0.476 333 V N 2.569 122.578 119.914 0.159 0.000 2.876 333 V HA 0.469 4.586 4.120 -0.006 0.000 0.312 333 V C 0.621 176.784 176.094 0.115 0.000 1.085 333 V CA -0.692 61.703 62.300 0.157 0.000 0.945 333 V CB 2.118 34.078 31.823 0.229 0.000 1.017 333 V HN 0.639 nan 8.190 nan 0.000 0.428 334 E N 2.171 122.430 120.200 0.099 0.000 2.110 334 E HA -0.037 4.309 4.350 -0.006 0.000 0.193 334 E C 0.361 177.011 176.600 0.083 0.000 0.988 334 E CA 1.935 58.384 56.400 0.081 0.000 0.804 334 E CB 0.006 29.750 29.700 0.074 0.000 0.745 334 E HN 1.077 nan 8.360 nan 0.000 0.458 335 D N -3.242 117.218 120.400 0.099 0.000 2.665 335 D HA 0.120 4.757 4.640 -0.006 0.000 0.287 335 D C 1.083 177.426 176.300 0.072 0.000 1.266 335 D CA -0.070 53.980 54.000 0.085 0.000 0.830 335 D CB 0.115 40.990 40.800 0.125 0.000 1.356 335 D HN -0.107 nan 8.370 nan 0.000 0.437 336 G N -0.564 108.220 108.800 -0.026 0.000 2.450 336 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.220 336 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.220 336 G C 0.942 175.778 174.900 -0.107 0.000 1.130 336 G CA 0.994 46.029 45.100 -0.109 0.000 0.760 336 G HN 0.446 nan 8.290 nan 0.000 0.557 337 Y N 1.308 121.627 120.300 0.031 0.000 2.163 337 Y HA -0.074 4.470 4.550 -0.011 0.000 0.288 337 Y C 2.906 178.800 175.900 -0.011 0.000 1.136 337 Y CA 1.660 59.761 58.100 0.002 0.000 1.147 337 Y CB -0.341 38.116 38.460 -0.005 0.000 0.987 337 Y HN 0.531 nan 8.280 nan 0.000 0.509 338 E N -0.646 119.656 120.200 0.169 0.000 2.285 338 E HA -0.197 4.149 4.350 -0.006 0.000 0.194 338 E C 1.928 178.555 176.600 0.045 0.000 0.997 338 E CA 0.817 57.273 56.400 0.095 0.000 0.845 338 E CB -0.886 28.875 29.700 0.102 0.000 0.782 338 E HN 0.423 nan 8.360 nan 0.000 0.491 339 F N 2.524 122.431 119.950 -0.071 0.000 2.091 339 F HA -0.157 4.365 4.527 -0.008 0.000 0.299 339 F C 2.385 178.009 175.800 -0.294 0.000 1.103 339 F CA 1.875 59.749 58.000 -0.209 0.000 1.228 339 F CB -0.166 38.637 39.000 -0.328 0.000 0.984 339 F HN -0.117 nan 8.300 nan 0.000 0.477 340 R N 0.277 120.448 120.500 -0.549 0.000 2.115 340 R HA -0.089 4.247 4.340 -0.006 0.000 0.230 340 R C 2.427 178.489 176.300 -0.396 0.000 1.111 340 R CA 1.129 56.842 56.100 -0.647 0.000 0.976 340 R CB -0.135 29.989 30.300 -0.293 0.000 0.870 340 R HN 0.324 nan 8.270 nan 0.000 0.445 341 R N 0.017 120.386 120.500 -0.218 0.000 2.066 341 R HA -0.075 4.261 4.340 -0.006 0.000 0.232 341 R C 2.119 178.341 176.300 -0.129 0.000 1.131 341 R CA 1.260 57.288 56.100 -0.121 0.000 0.955 341 R CB -0.108 30.168 30.300 -0.040 0.000 0.851 341 R HN 0.173 nan 8.270 nan 0.000 0.432 342 E N 0.325 120.454 120.200 -0.118 0.000 2.106 342 E HA -0.170 4.177 4.350 -0.006 0.000 0.192 342 E C 1.749 178.326 176.600 -0.038 0.000 0.984 342 E CA 0.903 57.307 56.400 0.005 0.000 0.806 342 E CB -0.291 29.526 29.700 0.195 0.000 0.750 342 E HN 0.283 nan 8.360 nan 0.000 0.458 343 F N 1.877 121.463 119.950 -0.607 0.000 2.126 343 F HA -0.238 4.286 4.527 -0.005 0.000 0.299 343 F C 2.386 177.948 175.800 -0.396 0.000 1.096 343 F CA 1.553 59.091 58.000 -0.770 0.000 1.255 343 F CB 0.287 38.301 39.000 -1.644 0.000 0.997 343 F HN -0.032 nan 8.300 nan 0.000 0.479 344 E N 0.553 120.575 120.200 -0.297 0.000 2.152 344 E HA -0.141 4.205 4.350 -0.006 0.000 0.192 344 E C 1.977 178.475 176.600 -0.170 0.000 0.983 344 E CA 1.139 57.393 56.400 -0.243 0.000 0.818 344 E CB -0.131 29.477 29.700 -0.154 0.000 0.758 344 E HN 0.303 nan 8.360 nan 0.000 0.467 345 K N -0.327 120.005 120.400 -0.114 0.000 2.209 345 K HA -0.030 4.287 4.320 -0.006 0.000 0.204 345 K C 1.255 177.827 176.600 -0.048 0.000 1.048 345 K CA 0.762 57.014 56.287 -0.058 0.000 0.940 345 K CB 0.015 32.503 32.500 -0.020 0.000 0.729 345 K HN 0.199 nan 8.250 nan 0.000 0.451 346 L N -0.496 120.686 121.223 -0.068 0.000 2.628 346 L HA 0.173 4.509 4.340 -0.006 0.000 0.229 346 L C 0.865 177.682 176.870 -0.089 0.000 1.137 346 L CA 0.145 54.964 54.840 -0.035 0.000 0.909 346 L CB 0.288 42.372 42.059 0.041 0.000 1.137 346 L HN 0.370 nan 8.230 nan 0.000 0.470 347 G N -0.367 108.347 108.800 -0.142 0.000 2.144 347 G HA2 -0.103 3.854 3.960 -0.006 0.000 0.218 347 G HA3 -0.103 3.854 3.960 -0.006 0.000 0.218 347 G C 0.700 175.464 174.900 -0.226 0.000 0.988 347 G CA -0.019 45.003 45.100 -0.129 0.000 0.659 347 G HN 0.751 nan 8.290 nan 0.000 0.522 348 G N -0.478 108.027 108.800 -0.492 0.000 2.601 348 G HA2 0.189 4.145 3.960 -0.006 0.000 0.252 348 G HA3 0.189 4.145 3.960 -0.006 0.000 0.252 348 G C 1.396 175.879 174.900 -0.694 0.000 1.294 348 G CA 1.835 46.467 45.100 -0.780 0.000 0.912 348 G HN 1.893 nan 8.290 nan 0.000 0.574 349 A N -1.481 121.215 122.820 -0.206 0.000 1.933 349 A HA 0.052 4.368 4.320 -0.006 0.000 0.218 349 A C 1.977 179.782 177.584 0.368 0.000 1.175 349 A CA 2.379 54.599 52.037 0.305 0.000 0.628 349 A CB -0.406 18.881 19.000 0.479 0.000 0.814 349 A HN 0.688 nan 8.150 nan 0.000 0.444 350 D N -0.296 120.229 120.400 0.208 0.000 2.310 350 D HA -0.077 4.560 4.640 -0.006 0.000 0.212 350 D C 0.388 176.794 176.300 0.177 0.000 0.965 350 D CA 1.078 55.198 54.000 0.200 0.000 0.879 350 D CB -0.242 40.634 40.800 0.128 0.000 0.921 350 D HN 0.663 nan 8.370 nan 0.000 0.510 351 N N -0.735 118.052 118.700 0.144 0.000 2.238 351 N HA 0.014 4.750 4.740 -0.006 0.000 0.235 351 N C -0.400 175.256 175.510 0.245 0.000 1.209 351 N CA -0.542 52.592 53.050 0.140 0.000 0.879 351 N CB 0.425 38.946 38.487 0.057 0.000 1.136 351 N HN 0.056 nan 8.380 nan 0.000 0.517 352 W N 1.772 123.148 121.300 0.127 0.000 2.489 352 W HA 0.304 4.962 4.660 -0.004 0.000 0.327 352 W C 0.733 177.443 176.519 0.317 0.000 1.436 352 W CA -0.281 57.217 57.345 0.255 0.000 1.315 352 W CB 0.111 29.871 29.460 0.499 0.000 1.373 352 W HN 0.173 nan 8.180 nan 0.000 0.557 353 G N 5.053 114.170 108.800 0.527 0.000 2.797 353 G HA2 0.059 4.015 3.960 -0.006 0.000 0.209 353 G HA3 0.059 4.015 3.960 -0.006 0.000 0.209 353 G C -0.035 175.097 174.900 0.386 0.000 1.080 353 G CA -0.358 44.930 45.100 0.313 0.000 0.897 353 G HN 0.365 nan 8.290 nan 0.000 0.641 354 K N 0.220 120.869 120.400 0.414 0.000 2.238 354 K HA 0.741 5.057 4.320 -0.006 0.000 0.239 354 K C -0.239 176.395 176.600 0.057 0.000 0.987 354 K CA -0.811 55.579 56.287 0.172 0.000 0.857 354 K CB 2.552 35.041 32.500 -0.018 0.000 1.154 354 K HN 0.141 nan 8.250 nan 0.000 0.439 355 V N -0.258 119.428 119.914 -0.380 0.000 2.686 355 V HA 0.534 4.650 4.120 -0.006 0.000 0.295 355 V C -1.137 174.830 176.094 -0.211 0.000 1.057 355 V CA -0.412 61.733 62.300 -0.257 0.000 1.012 355 V CB 0.007 31.473 31.823 -0.595 0.000 1.006 355 V HN 0.686 nan 8.190 nan 0.000 0.477 356 F N 4.766 124.777 119.950 0.102 0.000 2.532 356 F HA 0.691 5.215 4.527 -0.005 0.000 0.321 356 F C 0.094 175.884 175.800 -0.017 0.000 1.089 356 F CA -0.743 57.312 58.000 0.091 0.000 0.926 356 F CB 2.240 41.353 39.000 0.188 0.000 1.168 356 F HN 0.502 nan 8.300 nan 0.000 0.459 357 M N 4.160 123.850 119.600 0.150 0.000 2.243 357 M HA 0.511 4.987 4.480 -0.006 0.000 0.324 357 M C -1.873 174.478 176.300 0.086 0.000 1.031 357 M CA -0.725 54.609 55.300 0.057 0.000 0.949 357 M CB 1.588 34.190 32.600 0.003 0.000 1.615 357 M HN 0.335 nan 8.290 nan 0.000 0.430 358 V N 6.947 126.880 119.914 0.032 0.000 2.313 358 V HA 0.283 4.399 4.120 -0.006 0.000 0.278 358 V C 1.024 177.140 176.094 0.037 0.000 1.017 358 V CA -0.452 61.862 62.300 0.023 0.000 0.823 358 V CB 1.113 32.888 31.823 -0.081 0.000 1.010 358 V HN 0.891 nan 8.190 nan 0.000 0.443 359 K N 1.740 122.172 120.400 0.052 0.000 2.097 359 K HA -0.073 4.243 4.320 -0.006 0.000 0.206 359 K C 0.727 177.360 176.600 0.054 0.000 1.049 359 K CA 1.293 57.610 56.287 0.050 0.000 0.933 359 K CB 0.200 32.730 32.500 0.051 0.000 0.717 359 K HN 0.712 nan 8.250 nan 0.000 0.442 360 D N -0.578 119.853 120.400 0.052 0.000 2.780 360 D HA 0.080 4.717 4.640 -0.006 0.000 0.242 360 D C 0.550 176.863 176.300 0.022 0.000 1.135 360 D CA -0.327 53.703 54.000 0.051 0.000 0.859 360 D CB 1.501 42.333 40.800 0.054 0.000 1.530 360 D HN -0.034 nan 8.370 nan 0.000 0.493 361 M N 1.217 120.824 119.600 0.011 0.000 2.562 361 M HA 0.115 4.591 4.480 -0.006 0.000 0.257 361 M C 0.383 176.617 176.300 -0.110 0.000 1.099 361 M CA 0.282 55.540 55.300 -0.069 0.000 1.099 361 M CB -0.136 32.385 32.600 -0.132 0.000 1.427 361 M HN 0.041 nan 8.290 nan 0.000 0.489 362 D N 1.880 122.247 120.400 -0.056 0.000 2.520 362 D HA 0.248 4.885 4.640 -0.006 0.000 0.243 362 D C 1.294 177.453 176.300 -0.236 0.000 1.160 362 D CA 2.141 56.109 54.000 -0.055 0.000 0.877 362 D CB 0.468 41.313 40.800 0.076 0.000 1.150 362 D HN 0.613 nan 8.370 nan 0.000 0.494 363 G N 3.204 111.711 108.800 -0.488 0.000 2.234 363 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.235 363 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.235 363 G C 1.152 175.706 174.900 -0.577 0.000 0.997 363 G CA 0.232 44.639 45.100 -1.156 0.000 0.623 363 G HN 0.532 nan 8.290 nan 0.000 0.514 364 L N 0.379 121.399 121.223 -0.338 0.000 2.376 364 L HA 0.091 4.428 4.340 -0.006 0.000 0.219 364 L C 1.528 178.278 176.870 -0.199 0.000 1.133 364 L CA 1.157 55.860 54.840 -0.228 0.000 0.816 364 L CB -0.331 41.591 42.059 -0.229 0.000 0.933 364 L HN 0.469 nan 8.230 nan 0.000 0.449 365 N N 0.997 119.567 118.700 -0.216 0.000 2.725 365 N HA -0.261 4.475 4.740 -0.006 0.000 0.251 365 N C -0.228 175.156 175.510 -0.210 0.000 1.031 365 N CA 0.765 53.706 53.050 -0.182 0.000 0.720 365 N CB -0.936 37.465 38.487 -0.144 0.000 0.930 365 N HN 0.391 nan 8.380 nan 0.000 0.543 366 M N 0.707 120.162 119.600 -0.241 0.000 2.046 366 M HA 0.272 4.748 4.480 -0.006 0.000 0.309 366 M C -0.613 175.516 176.300 -0.286 0.000 0.935 366 M CA -0.514 54.610 55.300 -0.294 0.000 0.915 366 M CB 0.898 33.296 32.600 -0.336 0.000 1.474 366 M HN 0.081 nan 8.290 nan 0.000 0.415 367 T N 6.670 121.067 114.554 -0.262 0.000 2.817 367 T HA 0.325 4.671 4.350 -0.006 0.000 0.295 367 T C -0.115 174.401 174.700 -0.306 0.000 0.958 367 T CA 0.126 62.077 62.100 -0.250 0.000 1.157 367 T CB 0.096 68.838 68.868 -0.211 0.000 0.898 367 T HN 0.607 nan 8.240 nan 0.000 0.536 368 M N 3.442 122.841 119.600 -0.335 0.000 2.550 368 M HA 0.428 4.905 4.480 -0.006 0.000 0.292 368 M C -2.458 173.596 176.300 -0.410 0.000 1.221 368 M CA -2.788 52.264 55.300 -0.414 0.000 0.873 368 M CB 1.573 33.913 32.600 -0.433 0.000 1.727 368 M HN 0.225 nan 8.290 nan 0.000 0.459 369 P HA 0.100 nan 4.420 nan 0.000 0.270 369 P C -0.582 176.569 177.300 -0.248 0.000 1.221 369 P CA -0.007 62.747 63.100 -0.576 0.000 0.788 369 P CB 0.464 31.509 31.700 -1.092 0.000 0.904 370 K N 2.111 122.436 120.400 -0.126 0.000 2.295 370 K HA 0.224 4.541 4.320 -0.006 0.000 0.270 370 K C -2.123 174.516 176.600 0.066 0.000 1.011 370 K CA -1.410 54.866 56.287 -0.018 0.000 0.953 370 K CB -0.351 32.154 32.500 0.007 0.000 0.956 370 K HN 0.350 nan 8.250 nan 0.000 0.477 371 P HA -0.029 nan 4.420 nan 0.000 0.266 371 P C 0.472 177.841 177.300 0.114 0.000 1.195 371 P CA 0.604 63.770 63.100 0.110 0.000 0.768 371 P CB 0.723 32.475 31.700 0.086 0.000 0.838 372 G N 2.046 110.926 108.800 0.133 0.000 2.376 372 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.208 372 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.208 372 G C 0.103 175.082 174.900 0.132 0.000 1.032 372 G CA -0.473 44.692 45.100 0.108 0.000 0.641 372 G HN 0.545 nan 8.290 nan 0.000 0.503 373 F N 4.031 123.999 119.950 0.029 0.000 2.623 373 F HA 0.405 4.928 4.527 -0.006 0.000 0.383 373 F C 0.748 176.585 175.800 0.062 0.000 1.077 373 F CA 1.153 59.171 58.000 0.029 0.000 1.268 373 F CB 0.502 39.507 39.000 0.009 0.000 1.053 373 F HN 0.596 nan 8.300 nan 0.000 0.571 374 D N 3.684 123.854 120.400 -0.384 0.000 2.921 374 D HA 0.132 4.768 4.640 -0.006 0.000 0.329 374 D C 0.235 176.366 176.300 -0.281 0.000 1.293 374 D CA -0.650 53.252 54.000 -0.163 0.000 0.964 374 D CB 0.051 40.822 40.800 -0.048 0.000 1.435 374 D HN 0.341 nan 8.370 nan 0.000 0.548 375 L N 0.193 121.332 121.223 -0.139 0.000 2.131 375 L HA -0.064 4.273 4.340 -0.006 0.000 0.210 375 L C 1.933 178.723 176.870 -0.134 0.000 1.092 375 L CA 1.879 56.643 54.840 -0.127 0.000 0.759 375 L CB -0.975 41.023 42.059 -0.103 0.000 0.903 375 L HN 0.394 nan 8.230 nan 0.000 0.435 376 E N -0.268 119.849 120.200 -0.137 0.000 2.058 376 E HA -0.225 4.122 4.350 -0.006 0.000 0.194 376 E C 1.792 178.271 176.600 -0.202 0.000 0.997 376 E CA 1.538 57.862 56.400 -0.126 0.000 0.801 376 E CB -0.498 29.141 29.700 -0.102 0.000 0.746 376 E HN 0.567 nan 8.360 nan 0.000 0.450 377 D N 0.729 120.901 120.400 -0.381 0.000 2.178 377 D HA -0.096 4.540 4.640 -0.006 0.000 0.201 377 D C 2.183 178.281 176.300 -0.337 0.000 0.980 377 D CA 0.655 54.361 54.000 -0.490 0.000 0.842 377 D CB -0.158 39.971 40.800 -1.118 0.000 0.948 377 D HN 0.040 nan 8.370 nan 0.000 0.472 378 V N 1.022 120.755 119.914 -0.302 0.000 2.323 378 V HA -0.163 3.954 4.120 -0.006 0.000 0.244 378 V C 2.596 178.617 176.094 -0.122 0.000 1.041 378 V CA 1.102 63.333 62.300 -0.115 0.000 1.025 378 V CB -0.503 31.289 31.823 -0.050 0.000 0.656 378 V HN 0.078 nan 8.190 nan 0.000 0.451 379 V N 0.355 120.205 119.914 -0.108 0.000 2.392 379 V HA -0.311 3.806 4.120 -0.006 0.000 0.249 379 V C 2.486 178.538 176.094 -0.069 0.000 1.059 379 V CA 2.785 65.040 62.300 -0.075 0.000 1.051 379 V CB -0.468 31.334 31.823 -0.034 0.000 0.658 379 V HN 0.651 nan 8.190 nan 0.000 0.455 380 K N -0.384 119.970 120.400 -0.077 0.000 2.057 380 K HA -0.132 4.184 4.320 -0.006 0.000 0.207 380 K C 2.042 178.610 176.600 -0.053 0.000 1.049 380 K CA 2.264 58.517 56.287 -0.057 0.000 0.931 380 K CB -0.306 32.156 32.500 -0.062 0.000 0.714 380 K HN 0.595 nan 8.250 nan 0.000 0.440 381 I N 0.668 121.199 120.570 -0.065 0.000 2.333 381 I HA -0.208 3.959 4.170 -0.006 0.000 0.246 381 I C 2.160 178.222 176.117 -0.091 0.000 1.106 381 I CA 0.711 61.977 61.300 -0.058 0.000 1.411 381 I CB -0.063 37.912 38.000 -0.042 0.000 1.082 381 I HN 0.210 nan 8.210 nan 0.000 0.420 382 M N 0.301 119.807 119.600 -0.157 0.000 2.447 382 M HA 0.242 4.719 4.480 -0.006 0.000 0.264 382 M C 0.956 177.180 176.300 -0.126 0.000 1.095 382 M CA 0.561 55.694 55.300 -0.279 0.000 1.125 382 M CB -0.977 31.269 32.600 -0.590 0.000 1.389 382 M HN 0.285 nan 8.290 nan 0.000 0.459 383 G N 0.040 108.805 108.800 -0.058 0.000 2.907 383 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.686 383 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.686 383 G C 0.363 175.283 174.900 0.034 0.000 1.115 383 G CA -0.160 44.946 45.100 0.011 0.000 0.760 383 G HN 0.155 nan 8.290 nan 0.000 0.620 384 S N 0.320 116.038 115.700 0.029 0.000 2.419 384 S HA -0.093 4.374 4.470 -0.006 0.000 0.235 384 S C 1.665 176.297 174.600 0.054 0.000 1.019 384 S CA 1.934 60.155 58.200 0.035 0.000 0.982 384 S CB -0.077 63.140 63.200 0.028 0.000 0.789 384 S HN 0.648 nan 8.310 nan 0.000 0.490 385 D N -0.676 119.762 120.400 0.064 0.000 2.349 385 D HA 0.145 4.781 4.640 -0.006 0.000 0.214 385 D C -0.016 176.325 176.300 0.069 0.000 1.063 385 D CA -0.134 53.900 54.000 0.057 0.000 0.847 385 D CB -0.093 40.732 40.800 0.041 0.000 0.933 385 D HN 0.386 nan 8.370 nan 0.000 0.513 386 Y N 2.223 122.498 120.300 -0.043 0.000 2.721 386 Y HA -0.050 4.497 4.550 -0.005 0.000 0.329 386 Y C 0.586 176.432 175.900 -0.089 0.000 1.211 386 Y CA 0.346 58.406 58.100 -0.067 0.000 1.512 386 Y CB 0.277 38.684 38.460 -0.088 0.000 1.249 386 Y HN -0.157 nan 8.280 nan 0.000 0.549 387 E N 4.233 124.228 120.200 -0.341 0.000 2.283 387 E HA 0.401 4.748 4.350 -0.006 0.000 0.278 387 E C -1.395 175.011 176.600 -0.324 0.000 1.027 387 E CA -0.656 55.591 56.400 -0.254 0.000 0.843 387 E CB 1.699 31.273 29.700 -0.209 0.000 1.062 387 E HN 0.444 nan 8.360 nan 0.000 0.401 388 V N 3.858 123.649 119.914 -0.204 0.000 2.540 388 V HA 0.179 4.295 4.120 -0.006 0.000 0.302 388 V C -1.208 174.779 176.094 -0.177 0.000 1.035 388 V CA -0.869 61.278 62.300 -0.254 0.000 0.873 388 V CB 1.958 33.489 31.823 -0.486 0.000 0.992 388 V HN 0.602 nan 8.190 nan 0.000 0.428 389 D N 4.147 124.451 120.400 -0.160 0.000 2.401 389 D HA 0.308 4.944 4.640 -0.006 0.000 0.254 389 D C 0.017 176.297 176.300 -0.034 0.000 1.192 389 D CA 0.757 54.700 54.000 -0.094 0.000 0.885 389 D CB 1.084 41.804 40.800 -0.133 0.000 1.147 389 D HN 0.630 nan 8.370 nan 0.000 0.478 390 T N 2.731 117.315 114.554 0.049 0.000 2.829 390 T HA 0.464 4.811 4.350 -0.006 0.000 0.280 390 T C 0.557 175.353 174.700 0.160 0.000 0.999 390 T CA -0.614 61.582 62.100 0.161 0.000 0.983 390 T CB 0.888 69.888 68.868 0.220 0.000 0.968 390 T HN 0.144 nan 8.240 nan 0.000 0.446 391 I N 2.986 123.641 120.570 0.142 0.000 2.337 391 I HA 0.136 4.302 4.170 -0.006 0.000 0.291 391 I C 0.529 176.730 176.117 0.140 0.000 1.046 391 I CA -0.453 60.887 61.300 0.068 0.000 1.324 391 I CB 0.614 38.602 38.000 -0.020 0.000 1.409 391 I HN 0.524 nan 8.210 nan 0.000 0.494 392 D N 7.335 127.832 120.400 0.162 0.000 2.489 392 D HA 0.034 4.671 4.640 -0.006 0.000 0.237 392 D C 1.225 177.497 176.300 -0.047 0.000 1.212 392 D CA 0.006 54.042 54.000 0.060 0.000 1.058 392 D CB 0.766 41.816 40.800 0.416 0.000 1.098 392 D HN 0.316 nan 8.370 nan 0.000 0.509 393 V N 4.166 123.980 119.914 -0.167 0.000 2.236 393 V HA -0.362 3.755 4.120 -0.006 0.000 0.255 393 V C 1.743 177.876 176.094 0.065 0.000 1.068 393 V CA 1.741 63.976 62.300 -0.108 0.000 1.044 393 V CB -0.942 30.751 31.823 -0.216 0.000 0.653 393 V HN 0.565 nan 8.190 nan 0.000 0.448 394 Y N -0.099 120.235 120.300 0.056 0.000 2.421 394 Y HA -0.077 4.469 4.550 -0.006 0.000 0.292 394 Y C 2.255 178.333 175.900 0.297 0.000 1.136 394 Y CA 1.293 59.487 58.100 0.156 0.000 1.255 394 Y CB -0.898 37.599 38.460 0.063 0.000 0.991 394 Y HN 0.398 nan 8.280 nan 0.000 0.552 395 N N -0.119 118.818 118.700 0.395 0.000 2.280 395 N HA -0.047 4.689 4.740 -0.006 0.000 0.192 395 N C -0.070 175.409 175.510 -0.051 0.000 1.109 395 N CA 0.166 53.403 53.050 0.312 0.000 0.855 395 N CB 0.034 38.758 38.487 0.395 0.000 0.974 395 N HN -0.054 nan 8.380 nan 0.000 0.482 396 Q N -0.115 119.600 119.800 -0.142 0.000 2.388 396 Q HA -0.177 4.160 4.340 -0.006 0.000 0.346 396 Q C -0.952 174.865 176.000 -0.305 0.000 1.319 396 Q CA 0.810 56.417 55.803 -0.326 0.000 1.023 396 Q CB -2.121 26.192 28.738 -0.708 0.000 1.247 396 Q HN 0.340 nan 8.270 nan 0.000 0.411 397 S N -0.929 114.631 115.700 -0.233 0.000 2.595 397 S HA 0.632 5.099 4.470 -0.006 0.000 0.281 397 S C -0.213 174.141 174.600 -0.411 0.000 1.117 397 S CA -0.718 57.280 58.200 -0.338 0.000 0.873 397 S CB 2.312 65.232 63.200 -0.468 0.000 1.108 397 S HN 0.130 nan 8.310 nan 0.000 0.477 398 T N 2.514 116.821 114.554 -0.413 0.000 2.770 398 T HA 0.626 4.972 4.350 -0.006 0.000 0.283 398 T C -1.470 173.055 174.700 -0.292 0.000 0.988 398 T CA -0.188 61.738 62.100 -0.291 0.000 0.957 398 T CB 0.131 68.890 68.868 -0.182 0.000 0.930 398 T HN 0.423 nan 8.240 nan 0.000 0.443 399 Y N 0.792 121.202 120.300 0.182 0.000 2.570 399 Y HA 0.562 5.108 4.550 -0.006 0.000 0.345 399 Y C 0.784 176.735 175.900 0.085 0.000 1.014 399 Y CA -1.389 56.819 58.100 0.180 0.000 1.063 399 Y CB 1.428 40.014 38.460 0.211 0.000 1.272 399 Y HN 0.638 nan 8.280 nan 0.000 0.477 400 S N 2.573 118.396 115.700 0.205 0.000 2.610 400 S HA 0.770 5.236 4.470 -0.006 0.000 0.273 400 S C -0.503 174.159 174.600 0.102 0.000 1.274 400 S CA -0.700 57.545 58.200 0.076 0.000 1.023 400 S CB 1.375 64.581 63.200 0.011 0.000 0.962 400 S HN 0.790 nan 8.310 nan 0.000 0.523 401 M N 1.106 120.718 119.600 0.020 0.000 2.465 401 M HA 0.414 4.890 4.480 -0.006 0.000 0.284 401 M C -1.824 174.464 176.300 -0.020 0.000 1.212 401 M CA -0.528 54.771 55.300 -0.003 0.000 0.910 401 M CB 1.914 34.372 32.600 -0.236 0.000 1.725 401 M HN 0.710 nan 8.290 nan 0.000 0.477 402 K N 2.332 122.745 120.400 0.022 0.000 2.350 402 K HA 0.117 4.433 4.320 -0.006 0.000 0.279 402 K C 0.722 177.340 176.600 0.030 0.000 1.027 402 K CA -0.400 55.901 56.287 0.024 0.000 0.969 402 K CB 1.042 33.573 32.500 0.051 0.000 0.954 402 K HN 0.552 nan 8.250 nan 0.000 0.474 403 L N 3.417 124.657 121.223 0.029 0.000 2.081 403 L HA -0.246 4.090 4.340 -0.006 0.000 0.212 403 L C 1.711 178.635 176.870 0.090 0.000 1.080 403 L CA 2.039 56.893 54.840 0.023 0.000 0.754 403 L CB -0.611 41.444 42.059 -0.006 0.000 0.893 403 L HN 0.779 nan 8.230 nan 0.000 0.433 404 D N -1.746 118.695 120.400 0.068 0.000 2.104 404 D HA -0.196 4.440 4.640 -0.006 0.000 0.194 404 D C 1.928 178.275 176.300 0.078 0.000 0.994 404 D CA 1.850 55.890 54.000 0.068 0.000 0.830 404 D CB -0.040 40.791 40.800 0.051 0.000 0.959 404 D HN 0.372 nan 8.370 nan 0.000 0.452 405 T N -0.589 114.005 114.554 0.067 0.000 2.788 405 T HA -0.143 4.203 4.350 -0.006 0.000 0.268 405 T C 1.631 176.331 174.700 0.002 0.000 1.044 405 T CA 1.057 63.178 62.100 0.036 0.000 1.139 405 T CB -0.610 68.284 68.868 0.044 0.000 0.867 405 T HN 0.258 nan 8.240 nan 0.000 0.454 406 F N 1.979 121.869 119.950 -0.101 0.000 2.134 406 F HA -0.067 4.456 4.527 -0.006 0.000 0.299 406 F C 2.587 178.407 175.800 0.034 0.000 1.097 406 F CA 1.240 59.198 58.000 -0.069 0.000 1.264 406 F CB -0.111 38.905 39.000 0.026 0.000 1.001 406 F HN -0.096 nan 8.300 nan 0.000 0.479 407 R N 0.776 121.426 120.500 0.251 0.000 2.083 407 R HA -0.197 4.140 4.340 -0.006 0.000 0.237 407 R C 2.277 178.635 176.300 0.097 0.000 1.137 407 R CA 1.928 58.139 56.100 0.186 0.000 0.951 407 R CB -0.285 30.096 30.300 0.135 0.000 0.851 407 R HN 0.283 nan 8.270 nan 0.000 0.434 408 K N 0.288 120.715 120.400 0.045 0.000 2.001 408 K HA -0.167 4.149 4.320 -0.006 0.000 0.214 408 K C 2.199 178.785 176.600 -0.023 0.000 1.050 408 K CA 1.889 58.186 56.287 0.016 0.000 0.934 408 K CB -0.280 32.227 32.500 0.013 0.000 0.718 408 K HN 0.178 nan 8.250 nan 0.000 0.443 409 L N -0.292 120.877 121.223 -0.089 0.000 2.042 409 L HA -0.198 4.138 4.340 -0.006 0.000 0.210 409 L C 2.389 179.176 176.870 -0.138 0.000 1.076 409 L CA 1.069 55.830 54.840 -0.131 0.000 0.749 409 L CB -0.444 41.471 42.059 -0.241 0.000 0.893 409 L HN 0.125 nan 8.230 nan 0.000 0.432 410 F N 0.571 120.305 119.950 -0.360 0.000 2.134 410 F HA -0.152 4.371 4.527 -0.006 0.000 0.299 410 F C 2.581 178.302 175.800 -0.132 0.000 1.097 410 F CA 1.385 59.206 58.000 -0.299 0.000 1.264 410 F CB -0.068 38.767 39.000 -0.274 0.000 1.001 410 F HN -0.106 nan 8.300 nan 0.000 0.479 411 R N 0.083 120.610 120.500 0.045 0.000 2.299 411 R HA -0.031 4.305 4.340 -0.006 0.000 0.197 411 R C 0.038 176.302 176.300 -0.060 0.000 0.971 411 R CA 0.396 56.496 56.100 -0.001 0.000 1.030 411 R CB -1.037 29.299 30.300 0.059 0.000 0.932 411 R HN 0.215 nan 8.270 nan 0.000 0.477 412 D N 0.855 121.210 120.400 -0.075 0.000 2.483 412 D HA 0.045 4.681 4.640 -0.006 0.000 0.220 412 D C 0.257 176.496 176.300 -0.101 0.000 1.173 412 D CA 0.152 54.111 54.000 -0.068 0.000 0.964 412 D CB 0.722 41.496 40.800 -0.044 0.000 1.046 412 D HN -0.090 nan 8.370 nan 0.000 0.517 413 T N 2.128 116.618 114.554 -0.106 0.000 2.995 413 T HA -0.087 4.259 4.350 -0.006 0.000 0.269 413 T C 1.644 176.298 174.700 -0.076 0.000 1.091 413 T CA 0.680 62.709 62.100 -0.118 0.000 1.128 413 T CB 0.347 69.149 68.868 -0.110 0.000 0.891 413 T HN 0.334 nan 8.240 nan 0.000 0.492 414 K N 0.792 121.161 120.400 -0.052 0.000 2.211 414 K HA 0.072 4.388 4.320 -0.006 0.000 0.201 414 K C 0.108 176.693 176.600 -0.025 0.000 1.052 414 K CA 0.520 56.787 56.287 -0.033 0.000 0.973 414 K CB 0.334 32.821 32.500 -0.022 0.000 0.766 414 K HN 0.142 nan 8.250 nan 0.000 0.466 415 N N 1.461 120.146 118.700 -0.025 0.000 2.518 415 N HA 0.166 4.902 4.740 -0.006 0.000 0.254 415 N C -1.186 174.318 175.510 -0.010 0.000 0.979 415 N CA -0.193 52.851 53.050 -0.010 0.000 0.930 415 N CB 1.514 40.001 38.487 0.001 0.000 1.152 415 N HN 0.070 nan 8.380 nan 0.000 0.505 416 R N 2.472 122.968 120.500 -0.006 0.000 2.655 416 R HA 0.226 4.563 4.340 -0.006 0.000 0.261 416 R C -1.697 174.610 176.300 0.012 0.000 1.624 416 R CA -1.114 54.984 56.100 -0.004 0.000 1.655 416 R CB 1.102 31.383 30.300 -0.033 0.000 1.356 416 R HN 0.298 nan 8.270 nan 0.000 0.684 417 P HA -0.175 nan 4.420 nan 0.000 0.215 417 P C 0.008 177.290 177.300 -0.031 0.000 1.163 417 P CA 1.170 64.250 63.100 -0.034 0.000 0.894 417 P CB 0.335 32.008 31.700 -0.044 0.000 0.791 418 L N -1.533 119.649 121.223 -0.069 0.000 2.330 418 L HA 0.374 4.710 4.340 -0.006 0.000 0.271 418 L C -0.000 176.595 176.870 -0.458 0.000 1.013 418 L CA -1.031 53.651 54.840 -0.263 0.000 0.816 418 L CB 0.911 42.765 42.059 -0.343 0.000 1.287 418 L HN -0.136 nan 8.230 nan 0.000 0.435 419 L N 2.197 122.916 121.223 -0.839 0.000 2.325 419 L HA 0.466 4.803 4.340 -0.006 0.000 0.279 419 L C -1.198 175.266 176.870 -0.677 0.000 1.054 419 L CA -0.668 53.800 54.840 -0.621 0.000 0.804 419 L CB 1.170 42.838 42.059 -0.652 0.000 1.200 419 L HN 0.405 nan 8.230 nan 0.000 0.436 420 Y N 1.349 121.583 120.300 -0.110 0.000 2.499 420 Y HA 0.453 4.999 4.550 -0.006 0.000 0.347 420 Y C 0.008 176.001 175.900 0.156 0.000 0.987 420 Y CA -0.802 57.310 58.100 0.020 0.000 1.044 420 Y CB 2.024 40.489 38.460 0.009 0.000 1.245 420 Y HN 0.480 nan 8.280 nan 0.000 0.461 421 N N 2.383 121.286 118.700 0.339 0.000 2.369 421 N HA 0.282 5.018 4.740 -0.006 0.000 0.287 421 N C -1.887 173.699 175.510 0.128 0.000 1.067 421 N CA -0.496 52.664 53.050 0.183 0.000 0.888 421 N CB 1.529 40.045 38.487 0.049 0.000 1.616 421 N HN 0.491 nan 8.380 nan 0.000 0.482 422 F N 2.609 122.529 119.950 -0.050 0.000 2.404 422 F HA 0.486 5.009 4.527 -0.007 0.000 0.339 422 F C 1.317 177.002 175.800 -0.191 0.000 1.105 422 F CA -0.954 56.935 58.000 -0.185 0.000 1.087 422 F CB 0.450 39.226 39.000 -0.372 0.000 1.143 422 F HN 0.334 nan 8.300 nan 0.000 0.491 423 L N 1.729 122.990 121.223 0.064 0.000 1.924 423 L HA -0.155 4.182 4.340 -0.006 0.000 0.234 423 L C 0.918 177.716 176.870 -0.120 0.000 1.090 423 L CA 2.102 56.877 54.840 -0.107 0.000 0.816 423 L CB -0.446 41.507 42.059 -0.177 0.000 0.901 423 L HN 0.924 nan 8.230 nan 0.000 0.433 424 S N -0.522 115.098 115.700 -0.134 0.000 2.737 424 S HA 0.322 4.789 4.470 -0.006 0.000 0.269 424 S C -0.945 173.627 174.600 -0.047 0.000 1.150 424 S CA -0.821 57.300 58.200 -0.130 0.000 1.077 424 S CB 1.262 64.282 63.200 -0.299 0.000 1.075 424 S HN 0.200 nan 8.310 nan 0.000 0.476 425 L N 3.128 124.369 121.223 0.030 0.000 2.312 425 L HA 0.543 4.879 4.340 -0.006 0.000 0.287 425 L C 0.072 177.043 176.870 0.169 0.000 1.091 425 L CA 0.282 55.124 54.840 0.004 0.000 0.846 425 L CB 0.133 42.072 42.059 -0.201 0.000 1.219 425 L HN 0.835 nan 8.230 nan 0.000 0.439 426 E N 5.008 125.273 120.200 0.108 0.000 2.089 426 E HA 0.092 4.439 4.350 -0.006 0.000 0.284 426 E C -0.377 176.249 176.600 0.043 0.000 1.023 426 E CA -0.292 56.127 56.400 0.032 0.000 0.819 426 E CB 0.430 30.128 29.700 -0.002 0.000 1.076 426 E HN 0.569 nan 8.360 nan 0.000 0.396 427 F N 1.796 121.784 119.950 0.064 0.000 2.684 427 F HA 0.222 4.745 4.527 -0.006 0.000 0.298 427 F C 1.389 177.203 175.800 0.023 0.000 1.120 427 F CA -0.369 57.644 58.000 0.022 0.000 1.332 427 F CB -0.258 38.751 39.000 0.015 0.000 0.986 427 F HN 0.222 nan 8.300 nan 0.000 0.524 428 S N -0.356 115.261 115.700 -0.139 0.000 2.507 428 S HA -0.193 4.274 4.470 -0.006 0.000 0.235 428 S C 1.131 175.740 174.600 0.015 0.000 0.988 428 S CA 1.048 59.199 58.200 -0.081 0.000 0.944 428 S CB -0.633 62.489 63.200 -0.129 0.000 0.762 428 S HN 0.609 nan 8.310 nan 0.000 0.526 429 D N 0.379 120.803 120.400 0.040 0.000 2.395 429 D HA 0.114 4.751 4.640 -0.006 0.000 0.213 429 D C -0.021 176.314 176.300 0.059 0.000 1.110 429 D CA -0.448 53.576 54.000 0.039 0.000 0.835 429 D CB -0.997 39.822 40.800 0.031 0.000 0.965 429 D HN 0.497 nan 8.370 nan 0.000 0.505 430 N N 0.562 119.317 118.700 0.092 0.000 2.439 430 N HA 0.087 4.823 4.740 -0.006 0.000 0.249 430 N C 0.783 176.329 175.510 0.060 0.000 1.003 430 N CA -0.409 52.685 53.050 0.072 0.000 0.942 430 N CB 0.567 39.096 38.487 0.069 0.000 1.115 430 N HN -0.200 nan 8.380 nan 0.000 0.505 431 N N 2.330 121.048 118.700 0.030 0.000 2.205 431 N HA -0.214 4.522 4.740 -0.006 0.000 0.186 431 N C 1.015 176.530 175.510 0.009 0.000 1.015 431 N CA 1.054 54.113 53.050 0.015 0.000 0.862 431 N CB 0.031 38.520 38.487 0.003 0.000 0.986 431 N HN 0.744 nan 8.380 nan 0.000 0.429 432 E N -0.071 120.131 120.200 0.003 0.000 2.021 432 E HA -0.042 4.305 4.350 -0.006 0.000 0.189 432 E C 1.830 178.411 176.600 -0.032 0.000 0.980 432 E CA 0.461 56.851 56.400 -0.016 0.000 0.803 432 E CB 0.064 29.752 29.700 -0.019 0.000 0.766 432 E HN -0.010 nan 8.360 nan 0.000 0.449 433 M N 1.805 121.385 119.600 -0.033 0.000 2.089 433 M HA -0.231 4.246 4.480 -0.006 0.000 0.257 433 M C 2.163 178.470 176.300 0.011 0.000 1.071 433 M CA 1.886 57.115 55.300 -0.118 0.000 1.096 433 M CB -0.951 31.575 32.600 -0.124 0.000 1.330 433 M HN 0.139 nan 8.290 nan 0.000 0.403 434 K N -0.933 119.586 120.400 0.199 0.000 2.442 434 K HA -0.149 4.168 4.320 -0.006 0.000 0.198 434 K C 1.052 177.705 176.600 0.087 0.000 1.044 434 K CA 1.145 57.579 56.287 0.244 0.000 0.948 434 K CB -0.185 32.398 32.500 0.138 0.000 0.762 434 K HN 0.274 nan 8.250 nan 0.000 0.472 435 E N 0.683 120.880 120.200 -0.005 0.000 2.400 435 E HA 0.088 4.434 4.350 -0.006 0.000 0.195 435 E C 1.820 178.338 176.600 -0.137 0.000 1.012 435 E CA 0.332 56.694 56.400 -0.063 0.000 0.875 435 E CB 0.084 29.746 29.700 -0.063 0.000 0.859 435 E HN 0.434 nan 8.360 nan 0.000 0.498 436 I N 0.540 120.986 120.570 -0.207 0.000 2.480 436 I HA -0.009 4.157 4.170 -0.006 0.000 0.251 436 I C 0.907 176.738 176.117 -0.478 0.000 1.124 436 I CA 0.483 61.553 61.300 -0.382 0.000 1.444 436 I CB 0.286 37.966 38.000 -0.534 0.000 1.098 436 I HN -0.143 nan 8.210 nan 0.000 0.428 437 A N 1.364 123.963 122.820 -0.367 0.000 2.385 437 A HA 0.654 4.970 4.320 -0.006 0.000 0.290 437 A C -0.617 176.972 177.584 0.008 0.000 1.094 437 A CA -0.622 51.226 52.037 -0.315 0.000 0.729 437 A CB 0.990 19.598 19.000 -0.653 0.000 1.194 437 A HN -0.083 nan 8.150 nan 0.000 0.442 438 K N 1.823 122.160 120.400 -0.105 0.000 2.444 438 K HA 0.629 4.945 4.320 -0.006 0.000 0.252 438 K C -3.109 173.284 176.600 -0.345 0.000 0.993 438 K CA -2.003 54.201 56.287 -0.137 0.000 0.847 438 K CB 2.106 34.505 32.500 -0.168 0.000 1.340 438 K HN 0.341 nan 8.250 nan 0.000 0.446 439 P HA 0.203 nan 4.420 nan 0.000 0.274 439 P C -2.557 174.274 177.300 -0.783 0.000 1.231 439 P CA -1.393 61.039 63.100 -1.114 0.000 0.790 439 P CB -0.277 30.920 31.700 -0.838 0.000 0.951 440 P HA -0.007 nan 4.420 nan 0.000 0.264 440 P C 0.891 177.881 177.300 -0.517 0.000 1.183 440 P CA 0.067 62.832 63.100 -0.559 0.000 0.763 440 P CB 0.429 31.807 31.700 -0.537 0.000 0.807 441 R N 4.788 125.105 120.500 -0.304 0.000 2.134 441 R HA -0.233 4.103 4.340 -0.006 0.000 0.248 441 R C 1.912 178.078 176.300 -0.224 0.000 1.143 441 R CA 2.368 58.335 56.100 -0.222 0.000 0.957 441 R CB -1.875 28.351 30.300 -0.123 0.000 0.867 441 R HN 0.586 nan 8.270 nan 0.000 0.441 442 F N -0.599 119.202 119.950 -0.248 0.000 2.192 442 F HA -0.111 4.411 4.527 -0.008 0.000 0.301 442 F C 1.666 177.303 175.800 -0.272 0.000 1.079 442 F CA 1.341 59.203 58.000 -0.229 0.000 1.303 442 F CB -0.900 37.944 39.000 -0.260 0.000 1.024 442 F HN -0.091 nan 8.300 nan 0.000 0.494 443 V N 1.088 120.222 119.914 -1.300 0.000 2.307 443 V HA -0.279 3.837 4.120 -0.006 0.000 0.245 443 V C 2.538 178.236 176.094 -0.661 0.000 1.045 443 V CA 2.287 63.844 62.300 -1.240 0.000 1.024 443 V CB -0.951 29.991 31.823 -1.469 0.000 0.651 443 V HN 0.450 nan 8.190 nan 0.000 0.449 444 Q N -0.281 119.233 119.800 -0.477 0.000 2.181 444 Q HA -0.258 4.078 4.340 -0.006 0.000 0.205 444 Q C 2.155 178.081 176.000 -0.124 0.000 0.980 444 Q CA 1.762 57.415 55.803 -0.250 0.000 0.862 444 Q CB -0.194 28.425 28.738 -0.199 0.000 0.905 444 Q HN 0.699 nan 8.270 nan 0.000 0.429 445 E N 0.333 120.468 120.200 -0.109 0.000 2.274 445 E HA -0.096 4.250 4.350 -0.006 0.000 0.194 445 E C 1.739 178.375 176.600 0.059 0.000 0.996 445 E CA 0.854 57.252 56.400 -0.005 0.000 0.840 445 E CB 0.116 29.829 29.700 0.022 0.000 0.772 445 E HN 0.545 nan 8.360 nan 0.000 0.491 446 I N -3.094 117.507 120.570 0.051 0.000 4.154 446 I HA 0.218 4.385 4.170 -0.006 0.000 0.334 446 I C 0.785 177.044 176.117 0.236 0.000 1.371 446 I CA -0.424 60.983 61.300 0.178 0.000 1.110 446 I CB 0.809 38.965 38.000 0.259 0.000 1.085 446 I HN -0.209 nan 8.210 nan 0.000 0.398 447 S N 1.653 117.433 115.700 0.133 0.000 2.515 447 S HA 0.219 4.685 4.470 -0.006 0.000 0.285 447 S C 1.080 175.832 174.600 0.254 0.000 1.265 447 S CA -0.253 58.084 58.200 0.228 0.000 1.079 447 S CB 0.538 63.797 63.200 0.099 0.000 0.877 447 S HN 0.408 nan 8.310 nan 0.000 0.493 448 M N 4.688 124.443 119.600 0.259 0.000 2.117 448 M HA -0.083 4.393 4.480 -0.006 0.000 0.262 448 M C 1.986 178.478 176.300 0.319 0.000 1.065 448 M CA 1.316 56.749 55.300 0.222 0.000 1.114 448 M CB -0.395 32.145 32.600 -0.100 0.000 1.361 448 M HN 0.627 nan 8.290 nan 0.000 0.408 449 V N 0.716 120.828 119.914 0.330 0.000 2.343 449 V HA -0.261 3.855 4.120 -0.006 0.000 0.247 449 V C 2.010 178.357 176.094 0.422 0.000 1.051 449 V CA 2.069 64.635 62.300 0.444 0.000 1.036 449 V CB -0.944 31.069 31.823 0.317 0.000 0.654 449 V HN 0.513 nan 8.190 nan 0.000 0.451 450 N N 0.300 119.168 118.700 0.280 0.000 2.244 450 N HA -0.192 4.544 4.740 -0.006 0.000 0.183 450 N C 1.848 177.477 175.510 0.198 0.000 1.016 450 N CA 1.162 54.340 53.050 0.213 0.000 0.866 450 N CB -0.228 38.329 38.487 0.118 0.000 0.980 450 N HN 0.284 nan 8.380 nan 0.000 0.430 451 R N 0.146 120.765 120.500 0.199 0.000 2.092 451 R HA 0.129 4.465 4.340 -0.006 0.000 0.231 451 R C 1.706 178.033 176.300 0.046 0.000 1.119 451 R CA 1.230 57.411 56.100 0.135 0.000 0.970 451 R CB -0.379 30.041 30.300 0.200 0.000 0.864 451 R HN 0.331 nan 8.270 nan 0.000 0.440 452 L N -1.821 119.434 121.223 0.053 0.000 2.463 452 L HA 0.177 4.513 4.340 -0.006 0.000 0.219 452 L C 0.350 176.925 176.870 -0.491 0.000 1.088 452 L CA 0.004 54.677 54.840 -0.277 0.000 0.849 452 L CB 0.130 41.910 42.059 -0.465 0.000 1.012 452 L HN 0.184 nan 8.230 nan 0.000 0.468 453 W N 1.235 122.481 121.300 -0.090 0.000 2.148 453 W HA 0.326 4.982 4.660 -0.007 0.000 0.288 453 W C -2.522 174.118 176.519 0.201 0.000 0.920 453 W CA -1.810 55.430 57.345 -0.175 0.000 1.904 453 W CB 0.299 29.656 29.460 -0.172 0.000 2.083 453 W HN -0.134 nan 8.180 nan 0.000 0.398 454 P HA -0.042 nan 4.420 nan 0.000 0.270 454 P C 0.027 177.529 177.300 0.336 0.000 1.223 454 P CA 0.318 63.620 63.100 0.337 0.000 0.785 454 P CB 0.819 32.676 31.700 0.262 0.000 0.923 455 D N 0.883 121.379 120.400 0.160 0.000 2.583 455 D HA -0.073 4.563 4.640 -0.006 0.000 0.232 455 D C 1.250 177.500 176.300 -0.082 0.000 1.128 455 D CA 0.088 54.118 54.000 0.051 0.000 0.859 455 D CB 0.191 41.003 40.800 0.020 0.000 1.169 455 D HN 0.031 nan 8.370 nan 0.000 0.481 456 V N 1.997 121.754 119.914 -0.262 0.000 2.828 456 V HA -0.214 3.902 4.120 -0.006 0.000 0.260 456 V C 1.882 177.759 176.094 -0.362 0.000 1.101 456 V CA 1.662 63.551 62.300 -0.685 0.000 1.123 456 V CB -0.509 30.925 31.823 -0.648 0.000 0.704 456 V HN 0.491 nan 8.190 nan 0.000 0.493 457 S N -0.612 115.000 115.700 -0.147 0.000 2.511 457 S HA 0.293 4.760 4.470 -0.006 0.000 0.214 457 S C 1.219 175.817 174.600 -0.003 0.000 0.997 457 S CA 0.361 58.528 58.200 -0.055 0.000 0.908 457 S CB 0.480 63.653 63.200 -0.046 0.000 0.803 457 S HN 0.640 nan 8.310 nan 0.000 0.504 461 Y N 3.799 124.071 120.300 -0.046 0.000 2.421 461 Y HA -0.013 4.533 4.550 -0.006 0.000 0.292 461 Y C 1.351 177.208 175.900 -0.071 0.000 1.136 461 Y CA 1.451 59.510 58.100 -0.069 0.000 1.255 461 Y CB 0.106 38.478 38.460 -0.147 0.000 0.991 461 Y HN 0.608 nan 8.280 nan 0.000 0.552 462 I N 0.308 120.619 120.570 -0.431 0.000 2.676 462 I HA -0.194 3.973 4.170 -0.006 0.000 0.259 462 I C 2.213 178.161 176.117 -0.283 0.000 1.194 462 I CA 1.355 62.372 61.300 -0.470 0.000 1.473 462 I CB -0.182 37.696 38.000 -0.204 0.000 1.096 462 I HN 0.270 nan 8.210 nan 0.000 0.443 463 K N 0.218 120.514 120.400 -0.172 0.000 2.334 463 K HA 0.080 4.396 4.320 -0.006 0.000 0.195 463 K C 1.997 178.544 176.600 -0.088 0.000 1.045 463 K CA 0.128 56.353 56.287 -0.105 0.000 1.004 463 K CB 0.294 32.760 32.500 -0.057 0.000 0.837 463 K HN 0.283 nan 8.250 nan 0.000 0.510 464 L N 1.276 122.448 121.223 -0.085 0.000 2.127 464 L HA -0.211 4.125 4.340 -0.006 0.000 0.211 464 L C 2.271 179.090 176.870 -0.085 0.000 1.089 464 L CA 0.794 55.615 54.840 -0.032 0.000 0.757 464 L CB -0.208 41.897 42.059 0.077 0.000 0.899 464 L HN 0.301 nan 8.230 nan 0.000 0.434 465 L N -0.533 120.539 121.223 -0.251 0.000 2.145 465 L HA -0.031 4.306 4.340 -0.006 0.000 0.201 465 L C 1.320 178.108 176.870 -0.138 0.000 1.075 465 L CA 1.042 55.738 54.840 -0.241 0.000 0.773 465 L CB -0.548 41.212 42.059 -0.499 0.000 0.936 465 L HN 0.293 nan 8.230 nan 0.000 0.451 466 Q N 2.069 121.786 119.800 -0.139 0.000 2.636 466 Q HA -0.073 4.264 4.340 -0.006 0.000 0.214 466 Q C -0.467 175.498 176.000 -0.059 0.000 1.297 466 Q CA 0.608 56.359 55.803 -0.086 0.000 0.871 466 Q CB 0.084 28.776 28.738 -0.076 0.000 1.690 466 Q HN 0.439 nan 8.270 nan 0.000 0.527 467 R N -0.522 119.947 120.500 -0.050 0.000 3.974 467 R HA -0.065 4.271 4.340 -0.006 0.000 0.258 467 R C 0.315 176.595 176.300 -0.033 0.000 0.895 467 R CA -0.352 55.725 56.100 -0.038 0.000 0.725 467 R CB -0.218 30.060 30.300 -0.037 0.000 1.848 467 R HN 0.232 nan 8.270 nan 0.000 0.416 468 E N 1.685 121.866 120.200 -0.032 0.000 2.442 468 E HA 0.023 4.369 4.350 -0.006 0.000 0.195 468 E C 0.393 176.971 176.600 -0.038 0.000 1.030 468 E CA 0.760 57.141 56.400 -0.032 0.000 0.869 468 E CB 0.246 29.926 29.700 -0.035 0.000 0.857 468 E HN 0.491 nan 8.360 nan 0.000 0.505 469 E N 0.120 120.299 120.200 -0.035 0.000 4.327 469 E HA -0.075 4.272 4.350 -0.006 0.000 0.579 469 E C -0.500 176.102 176.600 0.002 0.000 0.402 469 E CA -0.443 55.936 56.400 -0.035 0.000 3.827 469 E CB -0.114 29.582 29.700 -0.006 0.000 2.359 469 E HN 0.076 nan 8.360 nan 0.000 0.316 470 Y N 0.320 120.578 120.300 -0.070 0.000 3.236 470 Y HA -0.235 4.311 4.550 -0.006 0.000 0.377 470 Y C -0.208 175.659 175.900 -0.054 0.000 1.142 470 Y CA 0.320 58.412 58.100 -0.014 0.000 1.543 470 Y CB 0.161 38.755 38.460 0.222 0.000 1.022 470 Y HN 0.198 nan 8.280 nan 0.000 0.603 471 L N 8.095 128.997 121.223 -0.535 0.000 2.379 471 L HA 0.367 4.704 4.340 -0.006 0.000 0.269 471 L C -2.012 174.937 176.870 0.130 0.000 1.084 471 L CA -2.271 52.387 54.840 -0.304 0.000 0.802 471 L CB 0.721 42.335 42.059 -0.742 0.000 1.175 471 L HN 0.496 nan 8.230 nan 0.000 0.448 472 P HA -0.138 nan 4.420 nan 0.000 0.261 472 P C 0.175 177.737 177.300 0.435 0.000 1.158 472 P CA 0.459 63.746 63.100 0.312 0.000 0.758 472 P CB 0.493 32.327 31.700 0.223 0.000 0.763 473 E N 3.652 124.097 120.200 0.408 0.000 2.268 473 E HA -0.203 4.143 4.350 -0.006 0.000 0.195 473 E C 1.134 177.814 176.600 0.134 0.000 0.995 473 E CA 1.471 58.082 56.400 0.352 0.000 0.836 473 E CB -0.414 29.465 29.700 0.299 0.000 0.763 473 E HN 0.449 nan 8.360 nan 0.000 0.491 474 D N -0.226 120.250 120.400 0.126 0.000 2.347 474 D HA -0.154 4.483 4.640 -0.006 0.000 0.215 474 D C 1.255 177.567 176.300 0.020 0.000 0.976 474 D CA 0.532 54.564 54.000 0.053 0.000 0.884 474 D CB -0.258 40.579 40.800 0.061 0.000 0.915 474 D HN 0.357 nan 8.370 nan 0.000 0.526 475 Q N -0.144 119.700 119.800 0.074 0.000 2.392 475 Q HA 0.073 4.410 4.340 -0.006 0.000 0.203 475 Q C 0.732 176.595 176.000 -0.227 0.000 0.917 475 Q CA -0.274 55.572 55.803 0.073 0.000 0.939 475 Q CB 0.508 29.421 28.738 0.292 0.000 1.063 475 Q HN 0.162 nan 8.270 nan 0.000 0.516 476 R N 2.543 122.692 120.500 -0.585 0.000 2.449 476 R HA 0.094 4.430 4.340 -0.006 0.000 0.296 476 R C -2.510 173.358 176.300 -0.720 0.000 1.047 476 R CA -1.578 53.696 56.100 -1.376 0.000 1.018 476 R CB 0.390 29.898 30.300 -1.320 0.000 0.962 476 R HN -0.178 nan 8.270 nan 0.000 0.428 477 P HA -0.004 nan 4.420 nan 0.000 0.267 477 P C -1.343 175.751 177.300 -0.343 0.000 1.205 477 P CA 0.280 63.126 63.100 -0.423 0.000 0.765 477 P CB 0.566 32.054 31.700 -0.355 0.000 0.828 478 K N 3.277 123.526 120.400 -0.252 0.000 2.499 478 K HA 0.328 4.644 4.320 -0.006 0.000 0.215 478 K C 0.038 176.588 176.600 -0.084 0.000 1.041 478 K CA -0.400 55.794 56.287 -0.155 0.000 1.031 478 K CB -0.060 32.367 32.500 -0.122 0.000 1.479 478 K HN 0.295 nan 8.250 nan 0.000 0.518 479 V N -0.553 119.339 119.914 -0.036 0.000 3.544 479 V HA 0.223 4.339 4.120 -0.006 0.000 0.298 479 V C 0.821 177.054 176.094 0.232 0.000 1.580 479 V CA -0.227 62.148 62.300 0.125 0.000 1.122 479 V CB 0.457 32.330 31.823 0.083 0.000 0.951 479 V HN 0.569 nan 8.190 nan 0.000 0.448 480 E N 0.956 121.227 120.200 0.118 0.000 2.478 480 E HA 0.202 4.548 4.350 -0.006 0.000 0.194 480 E C 0.419 177.015 176.600 -0.007 0.000 1.045 480 E CA 0.239 56.727 56.400 0.145 0.000 0.868 480 E CB 0.309 30.096 29.700 0.145 0.000 0.885 480 E HN 0.774 nan 8.360 nan 0.000 0.505 481 Q N 0.586 120.266 119.800 -0.199 0.000 2.786 481 Q HA 0.226 4.563 4.340 -0.006 0.000 0.240 481 Q C -1.420 174.149 176.000 -0.719 0.000 0.928 481 Q CA -0.548 54.929 55.803 -0.543 0.000 0.721 481 Q CB 0.954 29.222 28.738 -0.784 0.000 1.318 481 Q HN 0.088 nan 8.270 nan 0.000 0.474 482 F N -1.133 118.678 119.950 -0.232 0.000 2.523 482 F HA 0.836 5.361 4.527 -0.004 0.000 0.329 482 F C -0.489 175.458 175.800 0.244 0.000 1.061 482 F CA -1.770 56.203 58.000 -0.045 0.000 0.967 482 F CB 0.913 39.894 39.000 -0.031 0.000 1.218 482 F HN 0.323 nan 8.300 nan 0.000 0.480 483 C N 3.582 123.181 119.300 0.499 0.000 2.417 483 C HA 0.895 5.352 4.460 -0.006 0.000 0.324 483 C C -1.136 173.972 174.990 0.197 0.000 1.240 483 C CA -0.607 58.455 59.018 0.072 0.000 1.632 483 C CB 0.175 27.894 27.740 -0.036 0.000 2.241 483 C HN 0.788 nan 8.230 nan 0.000 0.499 484 L N 5.476 126.671 121.223 -0.045 0.000 2.386 484 L HA 0.863 5.199 4.340 -0.006 0.000 0.271 484 L C 0.103 176.685 176.870 -0.479 0.000 0.993 484 L CA -0.230 54.527 54.840 -0.139 0.000 0.819 484 L CB 1.500 43.528 42.059 -0.053 0.000 1.294 484 L HN 0.873 nan 8.230 nan 0.000 0.414 485 A N 1.193 123.362 122.820 -1.086 0.000 2.393 485 A HA 0.995 5.311 4.320 -0.006 0.000 0.306 485 A C -0.339 176.935 177.584 -0.517 0.000 1.050 485 A CA -0.119 51.403 52.037 -0.860 0.000 0.724 485 A CB 1.742 20.052 19.000 -1.150 0.000 1.248 485 A HN 0.825 nan 8.150 nan 0.000 0.424 486 G N 0.695 109.479 108.800 -0.027 0.000 2.690 486 G HA2 0.571 4.527 3.960 -0.006 0.000 0.293 486 G HA3 0.571 4.527 3.960 -0.006 0.000 0.293 486 G C -0.761 174.342 174.900 0.339 0.000 1.399 486 G CA -0.771 44.432 45.100 0.172 0.000 0.890 486 G HN 0.667 nan 8.290 nan 0.000 0.485 487 M N 1.193 120.927 119.600 0.223 0.000 2.291 487 M HA 0.517 4.994 4.480 -0.006 0.000 0.324 487 M C 0.913 177.234 176.300 0.036 0.000 1.148 487 M CA -0.475 54.866 55.300 0.069 0.000 1.104 487 M CB 1.600 34.180 32.600 -0.034 0.000 1.483 487 M HN 0.646 nan 8.290 nan 0.000 0.467 488 A N 1.367 124.179 122.820 -0.013 0.000 2.548 488 A HA 0.417 4.733 4.320 -0.006 0.000 0.247 488 A C 1.137 178.747 177.584 0.044 0.000 1.067 488 A CA 0.673 52.722 52.037 0.020 0.000 0.757 488 A CB -0.957 18.037 19.000 -0.011 0.000 0.996 488 A HN 1.224 nan 8.150 nan 0.000 0.504 489 G N 1.961 110.818 108.800 0.095 0.000 2.157 489 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.239 489 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.239 489 G C 0.456 175.455 174.900 0.164 0.000 0.982 489 G CA 0.242 45.426 45.100 0.140 0.000 0.650 489 G HN 1.106 nan 8.290 nan 0.000 0.527 490 S N -0.377 115.398 115.700 0.125 0.000 2.576 490 S HA 0.561 5.028 4.470 -0.006 0.000 0.276 490 S C -0.477 174.263 174.600 0.234 0.000 1.339 490 S CA 0.142 58.413 58.200 0.119 0.000 1.039 490 S CB 1.167 64.410 63.200 0.071 0.000 0.902 490 S HN 0.791 nan 8.310 nan 0.000 0.516 491 Y N 1.163 121.508 120.300 0.075 0.000 2.433 491 Y HA 0.399 4.945 4.550 -0.006 0.000 0.337 491 Y C -0.752 175.149 175.900 0.002 0.000 1.026 491 Y CA -0.474 57.677 58.100 0.086 0.000 1.037 491 Y CB 1.539 40.093 38.460 0.158 0.000 1.245 491 Y HN 0.531 nan 8.280 nan 0.000 0.443 492 T N 6.181 120.281 114.554 -0.756 0.000 2.786 492 T HA 0.191 4.537 4.350 -0.006 0.000 0.283 492 T C -0.880 173.227 174.700 -0.988 0.000 0.992 492 T CA -0.522 61.186 62.100 -0.653 0.000 0.954 492 T CB 0.762 69.392 68.868 -0.397 0.000 0.934 492 T HN 0.611 nan 8.240 nan 0.000 0.440 493 D N 1.189 121.196 120.400 -0.655 0.000 2.398 493 D HA 0.253 4.889 4.640 -0.006 0.000 0.247 493 D C -0.002 176.173 176.300 -0.209 0.000 1.227 493 D CA -0.798 52.973 54.000 -0.381 0.000 0.980 493 D CB 0.470 41.302 40.800 0.053 0.000 1.106 493 D HN 0.301 nan 8.370 nan 0.000 0.493 494 F N 1.308 121.243 119.950 -0.026 0.000 2.572 494 F HA 0.150 4.673 4.527 -0.006 0.000 0.370 494 F C 1.062 176.823 175.800 -0.065 0.000 1.103 494 F CA 0.842 58.760 58.000 -0.136 0.000 1.286 494 F CB 0.346 39.216 39.000 -0.216 0.000 1.105 494 F HN 0.262 nan 8.300 nan 0.000 0.583 495 H N -0.322 118.575 119.070 -0.289 0.000 2.967 495 H HA 0.606 5.158 4.556 -0.006 0.000 0.318 495 H C -2.041 172.967 175.328 -0.535 0.000 1.375 495 H CA -1.155 54.689 56.048 -0.341 0.000 1.132 495 H CB 0.547 30.134 29.762 -0.290 0.000 1.848 495 H HN 0.315 nan 8.280 nan 0.000 0.524 496 V N 1.502 121.212 119.914 -0.341 0.000 2.513 496 V HA 0.166 4.283 4.120 -0.006 0.000 0.299 496 V C -0.121 176.003 176.094 0.049 0.000 1.035 496 V CA -0.721 61.448 62.300 -0.219 0.000 0.889 496 V CB 1.524 33.184 31.823 -0.272 0.000 0.988 496 V HN 0.674 nan 8.190 nan 0.000 0.440 497 D N 3.710 124.220 120.400 0.183 0.000 2.414 497 D HA 0.205 4.841 4.640 -0.006 0.000 0.242 497 D C 0.134 176.635 176.300 0.335 0.000 1.129 497 D CA -0.013 54.129 54.000 0.236 0.000 0.885 497 D CB 0.419 41.398 40.800 0.298 0.000 1.198 497 D HN 0.361 nan 8.370 nan 0.000 0.437 498 F N -0.261 119.810 119.950 0.201 0.000 2.629 498 F HA 0.300 4.823 4.527 -0.007 0.000 0.369 498 F C 1.510 177.476 175.800 0.276 0.000 1.125 498 F CA -1.296 56.830 58.000 0.209 0.000 1.330 498 F CB -1.095 38.035 39.000 0.217 0.000 1.071 498 F HN 0.523 nan 8.300 nan 0.000 0.595 499 G N 0.917 109.898 108.800 0.303 0.000 2.166 499 G HA2 0.060 4.016 3.960 -0.006 0.000 0.260 499 G HA3 0.060 4.016 3.960 -0.006 0.000 0.260 499 G C 1.124 176.051 174.900 0.046 0.000 0.986 499 G CA 0.692 45.758 45.100 -0.058 0.000 0.683 499 G HN 2.527 nan 8.290 nan 0.000 0.527 500 G N -1.090 107.788 108.800 0.130 0.000 2.249 500 G HA2 0.068 4.024 3.960 -0.006 0.000 0.273 500 G HA3 0.068 4.024 3.960 -0.006 0.000 0.273 500 G C 0.693 175.662 174.900 0.116 0.000 1.036 500 G CA 1.316 46.486 45.100 0.117 0.000 0.824 500 G HN 2.375 nan 8.290 nan 0.000 0.504 501 S N -0.711 115.117 115.700 0.214 0.000 2.585 501 S HA 0.704 5.170 4.470 -0.006 0.000 0.273 501 S C 0.684 175.313 174.600 0.048 0.000 1.339 501 S CA 0.198 58.494 58.200 0.160 0.000 1.028 501 S CB 1.823 65.271 63.200 0.414 0.000 0.906 501 S HN 0.696 nan 8.310 nan 0.000 0.528 502 S N 0.627 116.191 115.700 -0.227 0.000 2.632 502 S HA 0.643 5.109 4.470 -0.006 0.000 0.267 502 S C -0.129 174.338 174.600 -0.221 0.000 1.276 502 S CA -0.775 57.203 58.200 -0.369 0.000 0.998 502 S CB 0.868 63.639 63.200 -0.714 0.000 0.953 502 S HN 0.889 nan 8.310 nan 0.000 0.547 503 V N 0.723 120.709 119.914 0.119 0.000 2.789 503 V HA 0.608 4.724 4.120 -0.006 0.000 0.311 503 V C -1.087 175.333 176.094 0.542 0.000 1.073 503 V CA -1.244 61.275 62.300 0.365 0.000 0.921 503 V CB 0.745 32.735 31.823 0.278 0.000 1.009 503 V HN 0.886 nan 8.190 nan 0.000 0.426 504 Y N 1.594 122.175 120.300 0.468 0.000 2.387 504 Y HA 0.858 5.405 4.550 -0.005 0.000 0.330 504 Y C -1.264 174.828 175.900 0.320 0.000 1.133 504 Y CA -1.632 56.644 58.100 0.292 0.000 1.152 504 Y CB 1.592 40.110 38.460 0.097 0.000 1.215 504 Y HN 0.673 nan 8.280 nan 0.000 0.466 505 Y N 3.110 123.507 120.300 0.162 0.000 2.287 505 Y HA 0.280 4.827 4.550 -0.005 0.000 0.325 505 Y C -1.657 174.344 175.900 0.169 0.000 1.139 505 Y CA -0.958 57.201 58.100 0.099 0.000 1.167 505 Y CB 0.758 39.254 38.460 0.061 0.000 1.158 505 Y HN 0.975 nan 8.280 nan 0.000 0.434 506 H N 5.840 124.894 119.070 -0.026 0.000 2.551 506 H HA 0.493 5.046 4.556 -0.005 0.000 0.321 506 H C -0.843 174.471 175.328 -0.023 0.000 1.028 506 H CA -0.712 55.351 56.048 0.025 0.000 1.215 506 H CB 0.745 30.554 29.762 0.078 0.000 1.414 506 H HN 0.486 nan 8.280 nan 0.000 0.480 507 I N 7.933 128.216 120.570 -0.478 0.000 2.372 507 I HA -0.089 4.077 4.170 -0.006 0.000 0.298 507 I C 1.477 177.377 176.117 -0.362 0.000 1.137 507 I CA 0.374 61.490 61.300 -0.306 0.000 1.314 507 I CB -0.315 37.596 38.000 -0.149 0.000 1.444 507 I HN 0.806 nan 8.210 nan 0.000 0.541 508 L N 5.022 126.189 121.223 -0.093 0.000 2.027 508 L HA -0.035 4.302 4.340 -0.006 0.000 0.206 508 L C 1.048 177.959 176.870 0.067 0.000 1.074 508 L CA 1.375 56.267 54.840 0.087 0.000 0.745 508 L CB 0.207 42.448 42.059 0.302 0.000 0.898 508 L HN 0.534 nan 8.230 nan 0.000 0.433 509 K N -1.188 119.251 120.400 0.064 0.000 2.482 509 K HA 0.486 4.803 4.320 -0.006 0.000 0.251 509 K C -0.356 176.286 176.600 0.070 0.000 0.936 509 K CA 0.204 56.538 56.287 0.078 0.000 0.791 509 K CB 1.796 34.366 32.500 0.117 0.000 1.213 509 K HN 0.256 nan 8.250 nan 0.000 0.428 510 G N 2.235 111.076 108.800 0.067 0.000 2.418 510 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.206 510 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.206 510 G C -1.316 173.626 174.900 0.070 0.000 1.202 510 G CA -0.151 44.995 45.100 0.077 0.000 1.061 510 G HN 0.671 nan 8.290 nan 0.000 0.563 511 E N -0.303 119.953 120.200 0.094 0.000 2.354 511 E HA 0.561 4.907 4.350 -0.006 0.000 0.283 511 E C -1.346 175.347 176.600 0.156 0.000 0.938 511 E CA -0.893 55.571 56.400 0.106 0.000 0.777 511 E CB 1.273 31.024 29.700 0.086 0.000 1.222 511 E HN 0.439 nan 8.360 nan 0.000 0.423 512 K N 3.532 124.053 120.400 0.202 0.000 2.375 512 K HA 0.566 4.882 4.320 -0.006 0.000 0.249 512 K C -0.676 176.082 176.600 0.263 0.000 0.942 512 K CA -0.735 55.724 56.287 0.287 0.000 0.806 512 K CB 1.788 34.597 32.500 0.516 0.000 1.227 512 K HN 0.512 nan 8.250 nan 0.000 0.430 513 I N 2.392 123.096 120.570 0.224 0.000 2.418 513 I HA 0.327 4.493 4.170 -0.006 0.000 0.287 513 I C -0.731 175.377 176.117 -0.014 0.000 1.008 513 I CA -0.826 60.530 61.300 0.094 0.000 1.104 513 I CB 0.822 38.825 38.000 0.005 0.000 1.264 513 I HN 0.265 nan 8.210 nan 0.000 0.438 514 F N 5.367 125.147 119.950 -0.283 0.000 2.421 514 F HA 0.438 4.962 4.527 -0.005 0.000 0.337 514 F C -0.364 175.203 175.800 -0.388 0.000 1.105 514 F CA -0.628 57.231 58.000 -0.235 0.000 1.049 514 F CB 1.016 39.937 39.000 -0.130 0.000 1.139 514 F HN 0.223 nan 8.300 nan 0.000 0.479 515 Y N 4.711 125.199 120.300 0.314 0.000 2.356 515 Y HA 0.559 5.106 4.550 -0.005 0.000 0.334 515 Y C 0.149 176.318 175.900 0.448 0.000 0.958 515 Y CA -1.051 57.303 58.100 0.423 0.000 1.196 515 Y CB 0.800 39.608 38.460 0.580 0.000 1.137 515 Y HN 0.391 nan 8.280 nan 0.000 0.485 516 I N 0.102 120.998 120.570 0.543 0.000 2.740 516 I HA 1.078 5.244 4.170 -0.006 0.000 0.303 516 I C -0.970 175.463 176.117 0.527 0.000 1.044 516 I CA -1.222 60.408 61.300 0.550 0.000 1.064 516 I CB 2.473 40.762 38.000 0.482 0.000 1.249 516 I HN 0.524 nan 8.210 nan 0.000 0.433 517 A N 3.410 126.514 122.820 0.473 0.000 2.422 517 A HA 0.859 5.175 4.320 -0.006 0.000 0.302 517 A C -0.195 177.327 177.584 -0.104 0.000 1.041 517 A CA -0.511 51.667 52.037 0.236 0.000 0.708 517 A CB 1.375 20.481 19.000 0.177 0.000 1.257 517 A HN 1.253 nan 8.150 nan 0.000 0.414 518 A N 2.655 125.209 122.820 -0.443 0.000 2.466 518 A HA 0.569 4.885 4.320 -0.006 0.000 0.238 518 A C -2.193 174.933 177.584 -0.764 0.000 1.074 518 A CA -0.890 50.438 52.037 -1.182 0.000 0.774 518 A CB -0.413 18.160 19.000 -0.712 0.000 1.015 518 A HN 0.488 nan 8.150 nan 0.000 0.498 519 P HA 0.148 nan 4.420 nan 0.000 0.214 519 P C 0.018 176.799 177.300 -0.865 0.000 1.807 519 P CA -0.093 62.554 63.100 -0.756 0.000 0.921 519 P CB -0.657 30.672 31.700 -0.619 0.000 1.835 520 T N -3.236 110.968 114.554 -0.584 0.000 2.882 520 T HA 0.188 4.534 4.350 -0.006 0.000 0.287 520 T C 1.314 175.737 174.700 -0.461 0.000 1.014 520 T CA -0.504 61.334 62.100 -0.438 0.000 1.049 520 T CB 1.252 69.973 68.868 -0.246 0.000 1.001 520 T HN 0.124 nan 8.240 nan 0.000 0.525 521 E N 0.380 120.395 120.200 -0.308 0.000 2.097 521 E HA -0.279 4.068 4.350 -0.006 0.000 0.196 521 E C 2.051 178.632 176.600 -0.032 0.000 1.000 521 E CA 1.549 57.855 56.400 -0.156 0.000 0.804 521 E CB -0.133 29.520 29.700 -0.079 0.000 0.740 521 E HN 0.751 nan 8.360 nan 0.000 0.454 522 Q N 1.269 121.041 119.800 -0.045 0.000 2.084 522 Q HA -0.145 4.191 4.340 -0.006 0.000 0.202 522 Q C 1.689 177.729 176.000 0.066 0.000 0.978 522 Q CA 1.592 57.400 55.803 0.009 0.000 0.844 522 Q CB -0.145 28.584 28.738 -0.015 0.000 0.898 522 Q HN 0.136 nan 8.270 nan 0.000 0.426 523 N N -0.558 118.169 118.700 0.045 0.000 2.166 523 N HA -0.109 4.627 4.740 -0.006 0.000 0.186 523 N C 1.284 176.995 175.510 0.334 0.000 1.019 523 N CA 0.937 54.079 53.050 0.153 0.000 0.856 523 N CB -0.348 38.178 38.487 0.064 0.000 0.993 523 N HN 0.224 nan 8.380 nan 0.000 0.426 524 F N 1.443 121.408 119.950 0.026 0.000 2.146 524 F HA 0.043 4.566 4.527 -0.006 0.000 0.298 524 F C 2.382 178.238 175.800 0.094 0.000 1.096 524 F CA 0.292 58.328 58.000 0.060 0.000 1.275 524 F CB -1.173 37.840 39.000 0.022 0.000 1.008 524 F HN -0.012 nan 8.300 nan 0.000 0.480 525 A N 0.069 123.049 122.820 0.266 0.000 1.883 525 A HA -0.132 4.184 4.320 -0.006 0.000 0.217 525 A C 2.492 180.166 177.584 0.149 0.000 1.186 525 A CA 2.286 54.416 52.037 0.154 0.000 0.624 525 A CB -1.328 17.733 19.000 0.101 0.000 0.822 525 A HN 0.302 nan 8.150 nan 0.000 0.444 526 A N -1.620 121.319 122.820 0.198 0.000 1.877 526 A HA -0.104 4.212 4.320 -0.006 0.000 0.216 526 A C 2.169 179.976 177.584 0.373 0.000 1.186 526 A CA 1.727 53.915 52.037 0.252 0.000 0.620 526 A CB -0.879 18.265 19.000 0.240 0.000 0.822 526 A HN 0.785 nan 8.150 nan 0.000 0.443 527 Y N 0.480 120.878 120.300 0.163 0.000 2.165 527 Y HA -0.268 4.279 4.550 -0.006 0.000 0.286 527 Y C 2.520 178.357 175.900 -0.105 0.000 1.155 527 Y CA 2.304 60.251 58.100 -0.256 0.000 1.164 527 Y CB -0.500 37.689 38.460 -0.451 0.000 0.978 527 Y HN 0.509 nan 8.280 nan 0.000 0.513 528 Q N -0.055 119.654 119.800 -0.152 0.000 2.124 528 Q HA -0.201 4.135 4.340 -0.006 0.000 0.202 528 Q C 2.280 178.177 176.000 -0.171 0.000 0.977 528 Q CA 1.648 57.317 55.803 -0.223 0.000 0.850 528 Q CB -0.338 28.360 28.738 -0.065 0.000 0.901 528 Q HN 0.595 nan 8.270 nan 0.000 0.429 529 A N 0.473 123.264 122.820 -0.049 0.000 1.898 529 A HA -0.215 4.102 4.320 -0.006 0.000 0.216 529 A C 2.028 179.594 177.584 -0.030 0.000 1.181 529 A CA 1.444 53.468 52.037 -0.023 0.000 0.620 529 A CB -1.029 17.989 19.000 0.031 0.000 0.819 529 A HN 0.650 nan 8.150 nan 0.000 0.442 530 H N -0.359 118.665 119.070 -0.078 0.000 2.353 530 H HA -0.096 4.456 4.556 -0.006 0.000 0.300 530 H C 1.690 176.907 175.328 -0.185 0.000 1.090 530 H CA 1.747 57.759 56.048 -0.059 0.000 1.327 530 H CB 0.083 29.908 29.762 0.105 0.000 1.383 530 H HN 0.434 nan 8.280 nan 0.000 0.508 531 E N -0.091 119.892 120.200 -0.361 0.000 2.152 531 E HA -0.081 4.265 4.350 -0.006 0.000 0.192 531 E C 2.115 178.547 176.600 -0.279 0.000 0.983 531 E CA 1.483 57.639 56.400 -0.406 0.000 0.818 531 E CB -0.104 29.239 29.700 -0.595 0.000 0.758 531 E HN 0.664 nan 8.360 nan 0.000 0.467 532 T N -1.959 112.461 114.554 -0.224 0.000 3.107 532 T HA 0.078 4.424 4.350 -0.006 0.000 0.249 532 T C 1.094 175.713 174.700 -0.135 0.000 1.096 532 T CA -0.040 61.967 62.100 -0.155 0.000 1.012 532 T CB 0.235 69.030 68.868 -0.121 0.000 0.977 532 T HN -0.096 nan 8.240 nan 0.000 0.527 533 S N 2.713 118.317 115.700 -0.161 0.000 2.545 533 S HA 0.347 4.813 4.470 -0.006 0.000 0.275 533 S C -1.156 173.360 174.600 -0.140 0.000 1.299 533 S CA -1.439 56.681 58.200 -0.134 0.000 1.048 533 S CB 1.210 64.330 63.200 -0.132 0.000 0.938 533 S HN 0.162 nan 8.310 nan 0.000 0.496 534 P HA 0.046 nan 4.420 nan 0.000 0.229 534 P C 0.063 177.315 177.300 -0.080 0.000 1.160 534 P CA 0.140 63.191 63.100 -0.082 0.000 0.777 534 P CB -0.272 31.392 31.700 -0.060 0.000 0.814 535 D N 0.229 120.578 120.400 -0.086 0.000 2.472 535 D HA 0.000 4.637 4.640 -0.006 0.000 0.237 535 D C 0.800 177.047 176.300 -0.089 0.000 1.141 535 D CA 0.934 54.891 54.000 -0.072 0.000 0.875 535 D CB 0.575 41.343 40.800 -0.052 0.000 1.192 535 D HN -0.121 nan 8.370 nan 0.000 0.450 536 T N 0.152 114.671 114.554 -0.059 0.000 3.130 536 T HA 0.056 4.403 4.350 -0.006 0.000 0.288 536 T C 1.153 175.818 174.700 -0.058 0.000 0.936 536 T CA 0.550 62.624 62.100 -0.043 0.000 0.897 536 T CB -0.080 68.770 68.868 -0.029 0.000 1.178 536 T HN 0.484 nan 8.240 nan 0.000 0.543 537 T N -1.246 113.291 114.554 -0.028 0.000 3.069 537 T HA 0.290 4.637 4.350 -0.006 0.000 0.252 537 T C 0.598 175.349 174.700 0.084 0.000 1.053 537 T CA -0.104 61.995 62.100 -0.002 0.000 0.964 537 T CB 0.248 69.122 68.868 0.010 0.000 1.005 537 T HN 0.169 nan 8.240 nan 0.000 0.532 538 T N 2.161 116.789 114.554 0.123 0.000 2.807 538 T HA 0.409 4.755 4.350 -0.006 0.000 0.279 538 T C -1.556 173.356 174.700 0.354 0.000 0.993 538 T CA -0.689 61.546 62.100 0.226 0.000 0.970 538 T CB 1.024 70.003 68.868 0.185 0.000 0.950 538 T HN 0.419 nan 8.240 nan 0.000 0.441 539 W N 5.082 126.498 121.300 0.194 0.000 2.311 539 W HA 0.327 4.983 4.660 -0.007 0.000 0.310 539 W C 0.783 177.366 176.519 0.107 0.000 1.274 539 W CA -1.732 55.741 57.345 0.215 0.000 1.215 539 W CB 0.057 29.730 29.460 0.356 0.000 1.227 539 W HN 0.765 nan 8.180 nan 0.000 0.523 540 F N 4.629 124.206 119.950 -0.622 0.000 2.154 540 F HA -0.136 4.387 4.527 -0.006 0.000 0.301 540 F C 1.999 177.217 175.800 -0.970 0.000 1.087 540 F CA 2.648 60.002 58.000 -1.077 0.000 1.274 540 F CB -0.606 37.422 39.000 -1.620 0.000 1.009 540 F HN 0.473 nan 8.300 nan 0.000 0.485 541 G N -0.373 107.555 108.800 -1.455 0.000 2.450 541 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.220 541 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.220 541 G C 1.309 175.995 174.900 -0.357 0.000 1.130 541 G CA 1.084 45.524 45.100 -1.100 0.000 0.760 541 G HN 0.366 nan 8.290 nan 0.000 0.557 542 D N 0.266 120.642 120.400 -0.040 0.000 2.317 542 D HA -0.022 4.615 4.640 -0.006 0.000 0.211 542 D C 2.172 178.429 176.300 -0.072 0.000 0.966 542 D CA 0.578 54.639 54.000 0.102 0.000 0.876 542 D CB 0.073 41.028 40.800 0.259 0.000 0.927 542 D HN 0.653 nan 8.370 nan 0.000 0.519 543 I N -3.420 116.990 120.570 -0.266 0.000 3.936 543 I HA 0.437 4.603 4.170 -0.006 0.000 0.330 543 I C 1.091 176.953 176.117 -0.424 0.000 1.509 543 I CA -0.328 60.815 61.300 -0.261 0.000 1.126 543 I CB 0.625 38.517 38.000 -0.180 0.000 1.115 543 I HN -0.249 nan 8.210 nan 0.000 0.424 544 A N 1.170 123.649 122.820 -0.567 0.000 2.415 544 A HA 0.173 4.489 4.320 -0.006 0.000 0.248 544 A C 1.007 178.424 177.584 -0.278 0.000 1.299 544 A CA -0.100 51.561 52.037 -0.627 0.000 0.899 544 A CB -0.706 17.750 19.000 -0.907 0.000 0.997 544 A HN 0.593 nan 8.150 nan 0.000 0.506 545 N N -1.121 117.469 118.700 -0.182 0.000 2.710 545 N HA -0.229 4.507 4.740 -0.006 0.000 0.249 545 N C 0.850 176.324 175.510 -0.060 0.000 1.059 545 N CA 1.847 54.843 53.050 -0.092 0.000 0.720 545 N CB -1.352 37.093 38.487 -0.070 0.000 0.983 545 N HN 1.414 nan 8.380 nan 0.000 0.544 546 G N -2.802 105.962 108.800 -0.059 0.000 2.143 546 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.249 546 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.249 546 G C 1.004 175.912 174.900 0.014 0.000 0.981 546 G CA 0.853 45.952 45.100 -0.002 0.000 0.665 546 G HN 1.103 nan 8.290 nan 0.000 0.528 547 A N -0.754 122.052 122.820 -0.024 0.000 2.014 547 A HA 0.474 4.791 4.320 -0.006 0.000 0.218 547 A C 1.452 179.091 177.584 0.092 0.000 1.163 547 A CA 1.567 53.614 52.037 0.017 0.000 0.652 547 A CB 0.110 19.104 19.000 -0.010 0.000 0.808 547 A HN 1.104 nan 8.150 nan 0.000 0.449 548 V N 2.469 122.433 119.914 0.084 0.000 2.455 548 V HA 0.227 4.343 4.120 -0.006 0.000 0.273 548 V C -0.168 176.103 176.094 0.296 0.000 1.045 548 V CA -0.160 62.267 62.300 0.212 0.000 0.976 548 V CB 0.797 32.712 31.823 0.154 0.000 0.993 548 V HN 0.326 nan 8.190 nan 0.000 0.475 549 K N 4.451 125.059 120.400 0.345 0.000 2.295 549 K HA 0.615 4.931 4.320 -0.006 0.000 0.239 549 K C -0.521 176.278 176.600 0.332 0.000 0.991 549 K CA -0.969 55.501 56.287 0.305 0.000 0.845 549 K CB 2.209 34.856 32.500 0.244 0.000 1.197 549 K HN 0.518 nan 8.250 nan 0.000 0.441 550 R N 0.818 121.465 120.500 0.244 0.000 2.393 550 R HA 0.472 4.808 4.340 -0.006 0.000 0.315 550 R C -1.454 174.884 176.300 0.064 0.000 0.952 550 R CA -0.589 55.601 56.100 0.149 0.000 0.842 550 R CB 1.420 31.836 30.300 0.193 0.000 1.163 550 R HN 0.366 nan 8.270 nan 0.000 0.450 551 V N 5.848 125.768 119.914 0.010 0.000 2.588 551 V HA 0.489 4.606 4.120 -0.006 0.000 0.304 551 V C -1.085 175.008 176.094 -0.002 0.000 1.042 551 V CA -0.573 61.729 62.300 0.003 0.000 0.877 551 V CB 2.136 33.945 31.823 -0.023 0.000 0.996 551 V HN 0.523 nan 8.190 nan 0.000 0.425 552 V N 7.962 127.880 119.914 0.008 0.000 2.427 552 V HA 0.567 4.683 4.120 -0.006 0.000 0.286 552 V C -0.379 175.728 176.094 0.022 0.000 1.034 552 V CA -0.396 61.922 62.300 0.030 0.000 0.893 552 V CB 1.421 33.264 31.823 0.034 0.000 0.982 552 V HN 0.740 nan 8.190 nan 0.000 0.452 553 I N 5.028 125.624 120.570 0.043 0.000 2.418 553 I HA 0.500 4.666 4.170 -0.006 0.000 0.287 553 I C 0.091 176.242 176.117 0.056 0.000 1.008 553 I CA -0.175 61.141 61.300 0.026 0.000 1.104 553 I CB 1.511 39.506 38.000 -0.008 0.000 1.264 553 I HN 0.491 nan 8.210 nan 0.000 0.438 554 K N 3.175 123.595 120.400 0.033 0.000 2.245 554 K HA 0.422 4.738 4.320 -0.006 0.000 0.234 554 K C -0.174 176.430 176.600 0.005 0.000 1.021 554 K CA -1.020 55.286 56.287 0.032 0.000 0.898 554 K CB 1.123 33.642 32.500 0.031 0.000 1.163 554 K HN 0.581 nan 8.250 nan 0.000 0.459 555 E N -0.046 120.159 120.200 0.008 0.000 2.502 555 E HA -0.083 4.263 4.350 -0.006 0.000 0.261 555 E C 0.486 177.069 176.600 -0.028 0.000 0.974 555 E CA 1.256 57.646 56.400 -0.016 0.000 0.936 555 E CB 0.055 29.765 29.700 0.017 0.000 0.926 555 E HN 0.715 nan 8.360 nan 0.000 0.459 556 G N 3.271 112.018 108.800 -0.088 0.000 2.241 556 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.244 556 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.244 556 G C 0.098 175.004 174.900 0.010 0.000 0.998 556 G CA 0.393 45.488 45.100 -0.008 0.000 0.621 556 G HN 0.579 nan 8.290 nan 0.000 0.519 557 Q N 0.312 120.073 119.800 -0.064 0.000 2.205 557 Q HA 0.653 4.989 4.340 -0.006 0.000 0.249 557 Q C -0.712 175.293 176.000 0.007 0.000 0.948 557 Q CA -0.070 55.735 55.803 0.002 0.000 0.895 557 Q CB 1.604 30.346 28.738 0.007 0.000 1.249 557 Q HN 0.190 nan 8.270 nan 0.000 0.458 558 T N 1.546 116.146 114.554 0.077 0.000 2.881 558 T HA 0.442 4.788 4.350 -0.006 0.000 0.290 558 T C -1.339 173.394 174.700 0.055 0.000 1.000 558 T CA -0.589 61.588 62.100 0.128 0.000 0.978 558 T CB 1.046 70.012 68.868 0.163 0.000 0.997 558 T HN 0.268 nan 8.240 nan 0.000 0.443 559 L N 3.949 125.218 121.223 0.077 0.000 2.317 559 L HA 0.705 5.041 4.340 -0.006 0.000 0.281 559 L C -1.447 175.476 176.870 0.088 0.000 1.024 559 L CA -0.667 54.164 54.840 -0.016 0.000 0.810 559 L CB 0.999 42.907 42.059 -0.252 0.000 1.240 559 L HN 0.601 nan 8.230 nan 0.000 0.427 560 L N 6.666 127.965 121.223 0.127 0.000 2.372 560 L HA 0.543 4.879 4.340 -0.006 0.000 0.273 560 L C -0.934 176.197 176.870 0.434 0.000 0.989 560 L CA -0.279 54.766 54.840 0.342 0.000 0.841 560 L CB 1.453 43.679 42.059 0.280 0.000 1.225 560 L HN 0.487 nan 8.230 nan 0.000 0.414 561 I N 5.052 125.814 120.570 0.320 0.000 2.389 561 I HA 0.460 4.626 4.170 -0.006 0.000 0.288 561 I C -2.160 173.890 176.117 -0.111 0.000 0.999 561 I CA -1.840 59.477 61.300 0.029 0.000 1.129 561 I CB 2.113 40.024 38.000 -0.149 0.000 1.288 561 I HN 0.323 nan 8.210 nan 0.000 0.444 562 P HA 0.264 nan 4.420 nan 0.000 0.297 562 P C -0.577 176.621 177.300 -0.169 0.000 1.307 562 P CA -0.518 62.061 63.100 -0.869 0.000 0.773 562 P CB 0.707 31.583 31.700 -1.372 0.000 1.265 563 A N -0.784 121.958 122.820 -0.130 0.000 2.531 563 A HA 0.412 4.728 4.320 -0.006 0.000 0.236 563 A C 1.417 179.082 177.584 0.134 0.000 1.062 563 A CA 0.990 53.032 52.037 0.009 0.000 0.760 563 A CB -1.707 17.265 19.000 -0.047 0.000 0.995 563 A HN 0.884 nan 8.150 nan 0.000 0.501 564 G N 0.692 109.599 108.800 0.177 0.000 2.241 564 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.244 564 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.244 564 G C 0.086 175.111 174.900 0.209 0.000 0.998 564 G CA 0.168 45.415 45.100 0.245 0.000 0.621 564 G HN 0.849 nan 8.290 nan 0.000 0.519 565 W N 1.363 122.719 121.300 0.094 0.000 2.385 565 W HA 0.512 5.170 4.660 -0.005 0.000 0.336 565 W C 1.071 177.672 176.519 0.137 0.000 1.351 565 W CA -0.020 57.383 57.345 0.096 0.000 1.295 565 W CB 0.174 29.652 29.460 0.031 0.000 1.239 565 W HN 0.180 nan 8.180 nan 0.000 0.565 566 I N 6.219 126.916 120.570 0.212 0.000 2.395 566 I HA 0.184 4.350 4.170 -0.006 0.000 0.289 566 I C 0.415 176.685 176.117 0.255 0.000 1.023 566 I CA -0.286 61.011 61.300 -0.005 0.000 1.350 566 I CB 0.485 38.372 38.000 -0.187 0.000 1.409 566 I HN 0.395 nan 8.210 nan 0.000 0.507 567 H N 4.571 123.597 119.070 -0.072 0.000 3.079 567 H HA 0.835 5.388 4.556 -0.006 0.000 0.356 567 H C -1.901 173.166 175.328 -0.435 0.000 1.221 567 H CA -1.191 54.817 56.048 -0.066 0.000 1.185 567 H CB 1.228 30.976 29.762 -0.022 0.000 1.882 567 H HN 0.621 nan 8.280 nan 0.000 0.543 568 A N 1.615 124.126 122.820 -0.515 0.000 2.430 568 A HA 0.728 5.044 4.320 -0.006 0.000 0.300 568 A C -1.160 176.201 177.584 -0.372 0.000 1.124 568 A CA -0.620 50.983 52.037 -0.723 0.000 0.766 568 A CB 2.047 20.241 19.000 -1.343 0.000 1.328 568 A HN 0.445 nan 8.150 nan 0.000 0.424 569 V N 1.073 120.726 119.914 -0.436 0.000 2.623 569 V HA 0.489 4.605 4.120 -0.006 0.000 0.304 569 V C -1.006 175.079 176.094 -0.016 0.000 1.054 569 V CA -0.408 61.687 62.300 -0.342 0.000 0.882 569 V CB 1.407 32.831 31.823 -0.665 0.000 1.002 569 V HN 0.888 nan 8.190 nan 0.000 0.424 570 L N 3.835 125.253 121.223 0.325 0.000 2.334 570 L HA 0.805 5.142 4.340 -0.006 0.000 0.275 570 L C 0.248 177.272 176.870 0.257 0.000 1.036 570 L CA 0.592 55.694 54.840 0.438 0.000 0.807 570 L CB 2.189 44.660 42.059 0.686 0.000 1.231 570 L HN 0.748 nan 8.230 nan 0.000 0.438 571 T N 5.664 120.352 114.554 0.224 0.000 3.060 571 T HA 0.339 4.686 4.350 -0.006 0.000 0.367 571 T C -2.233 172.559 174.700 0.153 0.000 1.229 571 T CA -0.728 61.474 62.100 0.170 0.000 1.104 571 T CB 0.947 69.897 68.868 0.137 0.000 1.083 571 T HN 0.483 nan 8.240 nan 0.000 0.524 572 P HA 0.162 nan 4.420 nan 0.000 0.242 572 P C -0.071 177.274 177.300 0.075 0.000 1.197 572 P CA 0.286 63.453 63.100 0.111 0.000 0.765 572 P CB 0.458 32.219 31.700 0.101 0.000 0.936 573 V N -0.381 119.579 119.914 0.076 0.000 2.950 573 V HA 0.120 4.237 4.120 -0.006 0.000 0.295 573 V C -1.093 175.038 176.094 0.061 0.000 1.297 573 V CA -0.933 61.397 62.300 0.050 0.000 0.962 573 V CB 2.375 34.229 31.823 0.052 0.000 1.081 573 V HN -0.258 nan 8.190 nan 0.000 0.432 574 D N 2.679 123.090 120.400 0.018 0.000 2.629 574 D HA 0.292 4.929 4.640 -0.006 0.000 0.228 574 D C -0.028 176.389 176.300 0.194 0.000 1.127 574 D CA 1.073 55.107 54.000 0.056 0.000 0.855 574 D CB 0.611 41.315 40.800 -0.160 0.000 1.180 574 D HN 0.536 nan 8.370 nan 0.000 0.484 575 S N 0.780 116.660 115.700 0.299 0.000 2.564 575 S HA 0.648 5.114 4.470 -0.006 0.000 0.274 575 S C -1.245 173.410 174.600 0.092 0.000 1.124 575 S CA -0.771 57.535 58.200 0.177 0.000 0.869 575 S CB 1.988 65.260 63.200 0.120 0.000 1.105 575 S HN 0.323 nan 8.310 nan 0.000 0.472 576 L N 2.507 123.745 121.223 0.024 0.000 2.409 576 L HA 0.839 5.176 4.340 -0.006 0.000 0.272 576 L C -1.560 175.253 176.870 -0.095 0.000 0.980 576 L CA -0.342 54.448 54.840 -0.084 0.000 0.826 576 L CB 1.619 43.669 42.059 -0.014 0.000 1.268 576 L HN 0.528 nan 8.230 nan 0.000 0.407 577 V N 4.543 124.315 119.914 -0.237 0.000 2.876 577 V HA 0.552 4.668 4.120 -0.006 0.000 0.312 577 V C -1.081 174.776 176.094 -0.396 0.000 1.085 577 V CA -0.560 61.586 62.300 -0.258 0.000 0.945 577 V CB 2.165 33.758 31.823 -0.384 0.000 1.017 577 V HN 0.527 nan 8.190 nan 0.000 0.428 578 F N 1.619 121.521 119.950 -0.080 0.000 2.493 578 F HA 0.848 5.373 4.527 -0.003 0.000 0.329 578 F C 0.683 176.335 175.800 -0.246 0.000 1.126 578 F CA -0.125 57.856 58.000 -0.031 0.000 0.937 578 F CB 2.268 41.312 39.000 0.075 0.000 1.146 578 F HN 0.668 nan 8.300 nan 0.000 0.442 579 G N 0.620 109.085 108.800 -0.558 0.000 2.866 579 G HA2 0.754 4.710 3.960 -0.006 0.000 0.289 579 G HA3 0.754 4.710 3.960 -0.006 0.000 0.289 579 G C -1.233 172.254 174.900 -2.354 0.000 1.396 579 G CA -0.817 43.491 45.100 -1.319 0.000 0.848 579 G HN 0.933 nan 8.290 nan 0.000 0.515 580 G N -0.767 106.822 108.800 -2.018 0.000 2.596 580 G HA2 0.468 4.424 3.960 -0.006 0.000 0.296 580 G HA3 0.468 4.424 3.960 -0.006 0.000 0.296 580 G C -1.825 173.138 174.900 0.106 0.000 1.513 580 G CA -0.877 43.678 45.100 -0.909 0.000 0.851 580 G HN 0.638 nan 8.290 nan 0.000 0.548 581 N N -0.459 118.547 118.700 0.510 0.000 2.417 581 N HA 0.860 5.596 4.740 -0.006 0.000 0.300 581 N C -0.740 175.194 175.510 0.707 0.000 1.102 581 N CA -0.488 52.944 53.050 0.637 0.000 0.886 581 N CB 1.804 40.769 38.487 0.797 0.000 1.203 581 N HN 0.645 nan 8.380 nan 0.000 0.496 582 F N -1.138 119.086 119.950 0.457 0.000 2.654 582 F HA 0.599 5.124 4.527 -0.004 0.000 0.308 582 F C -1.942 174.073 175.800 0.358 0.000 1.108 582 F CA -1.267 56.972 58.000 0.397 0.000 0.957 582 F CB 1.044 40.233 39.000 0.314 0.000 1.309 582 F HN 0.090 nan 8.300 nan 0.000 0.446 583 L N 2.516 123.941 121.223 0.337 0.000 2.334 583 L HA 0.717 5.053 4.340 -0.006 0.000 0.275 583 L C -0.823 176.242 176.870 0.325 0.000 1.036 583 L CA -0.837 54.076 54.840 0.121 0.000 0.807 583 L CB 1.863 43.822 42.059 -0.167 0.000 1.231 583 L HN 0.976 nan 8.230 nan 0.000 0.438 584 H N -0.153 118.991 119.070 0.123 0.000 3.012 584 H HA 0.317 4.870 4.556 -0.005 0.000 0.367 584 H C -0.057 175.320 175.328 0.080 0.000 1.211 584 H CA -1.025 55.130 56.048 0.179 0.000 1.139 584 H CB 1.177 31.189 29.762 0.417 0.000 1.838 584 H HN 0.250 nan 8.280 nan 0.000 0.550 585 L N 2.015 123.289 121.223 0.085 0.000 2.191 585 L HA 0.056 4.392 4.340 -0.006 0.000 0.212 585 L C 2.296 179.187 176.870 0.035 0.000 1.103 585 L CA 2.286 57.121 54.840 -0.008 0.000 0.769 585 L CB -0.878 41.210 42.059 0.047 0.000 0.908 585 L HN 1.077 nan 8.230 nan 0.000 0.438 586 G N -1.600 107.316 108.800 0.193 0.000 2.598 586 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.215 586 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.215 586 G C 1.069 176.005 174.900 0.059 0.000 1.131 586 G CA 0.322 45.560 45.100 0.230 0.000 0.785 586 G HN 0.386 nan 8.290 nan 0.000 0.539 587 N N -0.235 118.308 118.700 -0.261 0.000 2.282 587 N HA 0.153 4.890 4.740 -0.006 0.000 0.240 587 N C 1.366 176.760 175.510 -0.192 0.000 1.182 587 N CA -0.447 52.443 53.050 -0.266 0.000 0.874 587 N CB 0.804 38.997 38.487 -0.491 0.000 1.126 587 N HN 0.146 nan 8.380 nan 0.000 0.516 588 L N 1.130 122.269 121.223 -0.140 0.000 1.990 588 L HA -0.128 4.208 4.340 -0.006 0.000 0.213 588 L C 1.800 178.629 176.870 -0.068 0.000 1.072 588 L CA 2.015 56.793 54.840 -0.102 0.000 0.755 588 L CB -0.281 41.720 42.059 -0.096 0.000 0.889 588 L HN 0.203 nan 8.230 nan 0.000 0.432 589 E N -1.090 119.076 120.200 -0.056 0.000 2.038 589 E HA -0.316 4.030 4.350 -0.006 0.000 0.195 589 E C 2.143 178.730 176.600 -0.021 0.000 1.000 589 E CA 1.845 58.223 56.400 -0.036 0.000 0.803 589 E CB -0.332 29.350 29.700 -0.029 0.000 0.750 589 E HN 0.472 nan 8.360 nan 0.000 0.448 590 M N 1.091 120.676 119.600 -0.026 0.000 2.213 590 M HA -0.176 4.301 4.480 -0.006 0.000 0.263 590 M C 1.843 178.164 176.300 0.035 0.000 1.062 590 M CA 1.656 56.957 55.300 0.001 0.000 1.105 590 M CB 0.019 32.608 32.600 -0.020 0.000 1.385 590 M HN -0.017 nan 8.290 nan 0.000 0.417 591 Q N -1.016 118.788 119.800 0.006 0.000 2.079 591 Q HA -0.135 4.201 4.340 -0.006 0.000 0.200 591 Q C 1.952 177.999 176.000 0.079 0.000 0.974 591 Q CA 1.604 57.441 55.803 0.056 0.000 0.840 591 Q CB -0.230 28.545 28.738 0.062 0.000 0.898 591 Q HN 0.438 nan 8.270 nan 0.000 0.430 592 M N 0.249 119.864 119.600 0.026 0.000 2.159 592 M HA -0.122 4.354 4.480 -0.006 0.000 0.263 592 M C 1.927 177.996 176.300 -0.385 0.000 1.063 592 M CA 1.552 56.799 55.300 -0.088 0.000 1.110 592 M CB -0.877 31.680 32.600 -0.072 0.000 1.374 592 M HN 0.157 nan 8.290 nan 0.000 0.411 593 R N -0.453 119.973 120.500 -0.123 0.000 2.091 593 R HA -0.107 4.229 4.340 -0.006 0.000 0.238 593 R C 2.270 178.619 176.300 0.082 0.000 1.136 593 R CA 1.334 57.457 56.100 0.039 0.000 0.959 593 R CB -0.560 29.849 30.300 0.181 0.000 0.856 593 R HN 0.227 nan 8.270 nan 0.000 0.437 594 V N -0.089 119.871 119.914 0.076 0.000 2.453 594 V HA -0.224 3.892 4.120 -0.006 0.000 0.247 594 V C 1.902 177.979 176.094 -0.028 0.000 1.048 594 V CA 1.341 63.643 62.300 0.002 0.000 1.049 594 V CB -0.628 31.209 31.823 0.024 0.000 0.672 594 V HN 0.273 nan 8.190 nan 0.000 0.457 595 Y N 1.333 121.481 120.300 -0.253 0.000 2.151 595 Y HA -0.286 4.261 4.550 -0.006 0.000 0.284 595 Y C 2.720 178.536 175.900 -0.140 0.000 1.166 595 Y CA 1.916 59.810 58.100 -0.343 0.000 1.163 595 Y CB -0.603 37.579 38.460 -0.463 0.000 0.974 595 Y HN 0.416 nan 8.280 nan 0.000 0.511 596 H N -0.877 118.149 119.070 -0.074 0.000 2.321 596 H HA -0.147 4.405 4.556 -0.006 0.000 0.300 596 H C 2.308 177.554 175.328 -0.137 0.000 1.087 596 H CA 1.545 57.506 56.048 -0.144 0.000 1.319 596 H CB -1.047 28.705 29.762 -0.017 0.000 1.379 596 H HN 0.409 nan 8.280 nan 0.000 0.501 597 L N 1.554 122.796 121.223 0.032 0.000 2.013 597 L HA -0.182 4.155 4.340 -0.006 0.000 0.212 597 L C 2.068 178.901 176.870 -0.061 0.000 1.073 597 L CA 1.787 56.602 54.840 -0.042 0.000 0.753 597 L CB -0.617 41.336 42.059 -0.176 0.000 0.890 597 L HN 0.200 nan 8.230 nan 0.000 0.432 598 E N -0.493 119.675 120.200 -0.054 0.000 2.038 598 E HA -0.236 4.111 4.350 -0.006 0.000 0.195 598 E C 1.931 178.463 176.600 -0.113 0.000 1.000 598 E CA 1.419 57.824 56.400 0.009 0.000 0.803 598 E CB -0.284 29.477 29.700 0.102 0.000 0.750 598 E HN 0.570 nan 8.360 nan 0.000 0.448 599 N N 0.663 119.213 118.700 -0.250 0.000 2.149 599 N HA -0.154 4.583 4.740 -0.006 0.000 0.188 599 N C 1.668 177.069 175.510 -0.181 0.000 1.019 599 N CA 1.313 54.182 53.050 -0.302 0.000 0.857 599 N CB -0.327 37.922 38.487 -0.397 0.000 0.997 599 N HN 0.150 nan 8.380 nan 0.000 0.426 600 A N 1.198 123.942 122.820 -0.126 0.000 1.872 600 A HA 0.007 4.323 4.320 -0.006 0.000 0.214 600 A C 2.333 179.867 177.584 -0.083 0.000 1.187 600 A CA 0.708 52.689 52.037 -0.092 0.000 0.614 600 A CB -0.594 18.369 19.000 -0.062 0.000 0.826 600 A HN 0.182 nan 8.150 nan 0.000 0.442 601 I N -0.832 119.692 120.570 -0.076 0.000 2.286 601 I HA -0.251 3.915 4.170 -0.006 0.000 0.248 601 I C 2.689 178.773 176.117 -0.056 0.000 1.115 601 I CA 1.557 62.814 61.300 -0.072 0.000 1.392 601 I CB -0.273 37.687 38.000 -0.066 0.000 1.065 601 I HN 0.370 nan 8.210 nan 0.000 0.418 602 R N 1.480 121.946 120.500 -0.057 0.000 2.115 602 R HA -0.176 4.161 4.340 -0.006 0.000 0.230 602 R C 2.089 178.342 176.300 -0.079 0.000 1.111 602 R CA 1.406 57.469 56.100 -0.063 0.000 0.976 602 R CB 0.031 30.238 30.300 -0.155 0.000 0.870 602 R HN 0.265 nan 8.270 nan 0.000 0.445 603 K N -0.371 119.976 120.400 -0.089 0.000 2.288 603 K HA -0.108 4.209 4.320 -0.006 0.000 0.201 603 K C 1.782 178.343 176.600 -0.065 0.000 1.048 603 K CA 1.114 57.354 56.287 -0.078 0.000 0.956 603 K CB 0.122 32.574 32.500 -0.081 0.000 0.746 603 K HN 0.055 nan 8.250 nan 0.000 0.461 604 E N 0.528 120.688 120.200 -0.066 0.000 2.086 604 E HA 0.025 4.371 4.350 -0.006 0.000 0.190 604 E C -0.120 176.442 176.600 -0.062 0.000 0.975 604 E CA 0.603 56.965 56.400 -0.063 0.000 0.813 604 E CB 0.340 29.998 29.700 -0.071 0.000 0.768 604 E HN 0.288 nan 8.360 nan 0.000 0.457 605 I N -1.437 119.094 120.570 -0.064 0.000 2.447 605 I HA 0.435 4.601 4.170 -0.006 0.000 0.287 605 I C -0.394 175.692 176.117 -0.051 0.000 1.023 605 I CA -1.095 60.169 61.300 -0.061 0.000 1.083 605 I CB 1.995 39.952 38.000 -0.072 0.000 1.245 605 I HN -0.269 nan 8.210 nan 0.000 0.434 606 R N 3.884 124.354 120.500 -0.050 0.000 2.343 606 R HA 0.465 4.801 4.340 -0.006 0.000 0.326 606 R C -0.321 175.947 176.300 -0.053 0.000 1.055 606 R CA 0.325 56.397 56.100 -0.048 0.000 0.961 606 R CB 0.389 30.661 30.300 -0.047 0.000 0.978 606 R HN 0.837 nan 8.270 nan 0.000 0.443 607 S N 3.491 119.163 115.700 -0.047 0.000 2.592 607 S HA 0.130 4.596 4.470 -0.006 0.000 0.151 607 S C -0.445 174.116 174.600 -0.065 0.000 1.280 607 S CA -0.713 57.446 58.200 -0.070 0.000 1.187 607 S CB 0.660 63.819 63.200 -0.069 0.000 1.471 607 S HN 0.726 nan 8.310 nan 0.000 0.409 608 E N 1.470 121.605 120.200 -0.108 0.000 2.510 608 E HA -0.008 4.339 4.350 -0.006 0.000 0.202 608 E C 1.255 177.696 176.600 -0.265 0.000 1.072 608 E CA 0.513 56.847 56.400 -0.110 0.000 0.883 608 E CB 0.036 29.658 29.700 -0.130 0.000 0.818 608 E HN 0.718 nan 8.360 nan 0.000 0.548 609 E N 0.231 120.241 120.200 -0.317 0.000 2.482 609 E HA -0.023 4.324 4.350 -0.006 0.000 0.196 609 E C 0.018 176.605 176.600 -0.022 0.000 1.047 609 E CA 0.259 56.490 56.400 -0.281 0.000 0.869 609 E CB 0.166 29.744 29.700 -0.204 0.000 0.836 609 E HN 0.179 nan 8.360 nan 0.000 0.520 610 K N 0.799 121.163 120.400 -0.060 0.000 2.218 610 K HA 0.168 4.484 4.320 -0.006 0.000 0.276 610 K C -0.567 175.915 176.600 -0.197 0.000 1.022 610 K CA -0.346 55.830 56.287 -0.186 0.000 0.946 610 K CB 0.742 33.048 32.500 -0.324 0.000 1.000 610 K HN -0.123 nan 8.250 nan 0.000 0.468 611 F N 3.297 123.033 119.950 -0.357 0.000 2.408 611 F HA 0.317 4.841 4.527 -0.006 0.000 0.344 611 F C -0.899 174.758 175.800 -0.238 0.000 1.112 611 F CA -0.342 57.566 58.000 -0.154 0.000 1.096 611 F CB 0.537 39.533 39.000 -0.007 0.000 1.129 611 F HN 0.393 nan 8.300 nan 0.000 0.486 612 Y N 4.361 124.449 120.300 -0.354 0.000 2.549 612 Y HA 0.337 4.884 4.550 -0.006 0.000 0.339 612 Y C -0.580 175.107 175.900 -0.355 0.000 1.053 612 Y CA -1.308 56.715 58.100 -0.129 0.000 1.105 612 Y CB 0.932 39.330 38.460 -0.104 0.000 1.258 612 Y HN 0.492 nan 8.280 nan 0.000 0.478 613 F N 4.811 124.662 119.950 -0.165 0.000 2.571 613 F HA 0.159 4.682 4.527 -0.007 0.000 0.390 613 F C -2.107 173.562 175.800 -0.220 0.000 1.043 613 F CA -1.700 56.059 58.000 -0.400 0.000 1.164 613 F CB 0.257 39.169 39.000 -0.148 0.000 1.049 613 F HN 0.197 nan 8.300 nan 0.000 0.552 614 P HA -0.015 nan 4.420 nan 0.000 0.264 614 P C -0.500 176.813 177.300 0.022 0.000 1.193 614 P CA 0.432 63.399 63.100 -0.222 0.000 0.763 614 P CB 0.366 31.914 31.700 -0.254 0.000 0.810 615 N N 1.023 119.772 118.700 0.083 0.000 2.725 615 N HA -0.243 4.493 4.740 -0.006 0.000 0.249 615 N C 0.485 176.154 175.510 0.265 0.000 1.103 615 N CA 0.453 53.597 53.050 0.156 0.000 0.707 615 N CB -1.985 36.578 38.487 0.125 0.000 1.043 615 N HN 0.424 nan 8.380 nan 0.000 0.553 616 F N 1.056 121.085 119.950 0.133 0.000 2.091 616 F HA -0.238 4.285 4.527 -0.006 0.000 0.299 616 F C 2.071 177.932 175.800 0.102 0.000 1.103 616 F CA 2.182 60.224 58.000 0.070 0.000 1.228 616 F CB 0.098 38.964 39.000 -0.223 0.000 0.984 616 F HN 0.245 nan 8.300 nan 0.000 0.477 617 E N -0.024 120.219 120.200 0.071 0.000 2.046 617 E HA -0.206 4.140 4.350 -0.006 0.000 0.190 617 E C 2.139 178.994 176.600 0.424 0.000 0.982 617 E CA 1.216 57.622 56.400 0.011 0.000 0.800 617 E CB -0.521 29.019 29.700 -0.266 0.000 0.756 617 E HN 0.447 nan 8.360 nan 0.000 0.449 618 L N 1.656 123.118 121.223 0.398 0.000 2.013 618 L HA -0.221 4.116 4.340 -0.006 0.000 0.212 618 L C 2.391 179.494 176.870 0.388 0.000 1.073 618 L CA 1.492 56.598 54.840 0.443 0.000 0.753 618 L CB -0.543 41.697 42.059 0.301 0.000 0.890 618 L HN 0.168 nan 8.230 nan 0.000 0.432 619 L N -0.825 120.575 121.223 0.294 0.000 2.051 619 L HA -0.303 4.034 4.340 -0.006 0.000 0.214 619 L C 2.272 179.165 176.870 0.037 0.000 1.076 619 L CA 2.246 57.210 54.840 0.208 0.000 0.758 619 L CB -0.813 41.289 42.059 0.072 0.000 0.890 619 L HN 0.455 nan 8.230 nan 0.000 0.433 620 H N -2.304 116.788 119.070 0.038 0.000 2.395 620 H HA -0.075 4.478 4.556 -0.006 0.000 0.299 620 H C 1.720 177.032 175.328 -0.026 0.000 1.070 620 H CA 2.248 58.255 56.048 -0.070 0.000 1.356 620 H CB -0.402 29.254 29.762 -0.177 0.000 1.401 620 H HN 0.439 nan 8.280 nan 0.000 0.524 621 W N 0.166 121.620 121.300 0.258 0.000 2.335 621 W HA -0.224 4.432 4.660 -0.006 0.000 0.311 621 W C 2.123 178.698 176.519 0.092 0.000 1.213 621 W CA 0.651 58.097 57.345 0.169 0.000 1.274 621 W CB -0.135 29.429 29.460 0.172 0.000 1.148 621 W HN 0.150 nan 8.180 nan 0.000 0.498 622 M N -1.333 118.442 119.600 0.290 0.000 2.086 622 M HA -0.222 4.255 4.480 -0.006 0.000 0.261 622 M C 1.936 178.259 176.300 0.038 0.000 1.067 622 M CA 1.520 56.881 55.300 0.102 0.000 1.116 622 M CB -1.967 30.629 32.600 -0.007 0.000 1.348 622 M HN 0.128 nan 8.290 nan 0.000 0.407 623 Y N 0.737 121.006 120.300 -0.053 0.000 2.128 623 Y HA -0.304 4.242 4.550 -0.007 0.000 0.284 623 Y C 2.690 178.559 175.900 -0.052 0.000 1.154 623 Y CA 2.291 60.341 58.100 -0.083 0.000 1.149 623 Y CB -0.320 38.055 38.460 -0.142 0.000 0.976 623 Y HN 0.170 nan 8.280 nan 0.000 0.505 624 M N 0.250 119.944 119.600 0.156 0.000 2.080 624 M HA -0.218 4.258 4.480 -0.006 0.000 0.260 624 M C 2.256 178.580 176.300 0.040 0.000 1.068 624 M CA 1.790 57.134 55.300 0.075 0.000 1.109 624 M CB -0.569 32.032 32.600 0.001 0.000 1.342 624 M HN 0.097 nan 8.290 nan 0.000 0.405 625 R N -0.361 120.179 120.500 0.066 0.000 2.062 625 R HA -0.112 4.224 4.340 -0.006 0.000 0.231 625 R C 1.647 177.930 176.300 -0.028 0.000 1.136 625 R CA 1.882 58.011 56.100 0.047 0.000 0.948 625 R CB -0.462 29.887 30.300 0.080 0.000 0.845 625 R HN 0.456 nan 8.270 nan 0.000 0.430 626 N N -0.624 118.021 118.700 -0.091 0.000 2.395 626 N HA -0.044 4.692 4.740 -0.006 0.000 0.175 626 N C 1.566 176.960 175.510 -0.194 0.000 1.029 626 N CA 0.697 53.661 53.050 -0.144 0.000 0.897 626 N CB 0.257 38.626 38.487 -0.195 0.000 0.991 626 N HN 0.028 nan 8.380 nan 0.000 0.441 627 V N -0.073 119.668 119.914 -0.289 0.000 2.735 627 V HA 0.094 4.210 4.120 -0.006 0.000 0.234 627 V C 1.911 177.910 176.094 -0.158 0.000 1.121 627 V CA 0.302 62.398 62.300 -0.341 0.000 1.160 627 V CB -0.293 31.039 31.823 -0.818 0.000 0.908 627 V HN 0.040 nan 8.190 nan 0.000 0.495 628 L N 0.036 121.202 121.223 -0.095 0.000 2.005 628 L HA -0.062 4.275 4.340 -0.006 0.000 0.207 628 L C 2.321 179.209 176.870 0.031 0.000 1.072 628 L CA 1.692 56.546 54.840 0.024 0.000 0.744 628 L CB -1.289 40.819 42.059 0.082 0.000 0.895 628 L HN 0.239 nan 8.230 nan 0.000 0.433 629 L N -0.306 120.928 121.223 0.018 0.000 2.081 629 L HA -0.279 4.057 4.340 -0.006 0.000 0.212 629 L C 2.546 179.431 176.870 0.025 0.000 1.080 629 L CA 1.745 56.605 54.840 0.033 0.000 0.754 629 L CB -0.185 41.892 42.059 0.030 0.000 0.893 629 L HN 0.485 nan 8.230 nan 0.000 0.433 630 E N -0.356 119.844 120.200 -0.001 0.000 2.047 630 E HA -0.241 4.105 4.350 -0.006 0.000 0.191 630 E C 2.107 178.713 176.600 0.010 0.000 0.987 630 E CA 0.933 57.330 56.400 -0.005 0.000 0.799 630 E CB 0.166 29.848 29.700 -0.030 0.000 0.752 630 E HN 0.272 nan 8.360 nan 0.000 0.449 631 K N 0.529 120.939 120.400 0.017 0.000 2.063 631 K HA -0.135 4.182 4.320 -0.006 0.000 0.208 631 K C 2.209 178.843 176.600 0.058 0.000 1.048 631 K CA 1.098 57.407 56.287 0.037 0.000 0.928 631 K CB -0.338 32.193 32.500 0.053 0.000 0.713 631 K HN 0.348 nan 8.250 nan 0.000 0.442 632 I N 0.668 121.290 120.570 0.086 0.000 2.202 632 I HA -0.232 3.935 4.170 -0.006 0.000 0.242 632 I C 2.085 178.240 176.117 0.063 0.000 1.091 632 I CA 1.266 62.635 61.300 0.114 0.000 1.368 632 I CB -0.633 37.475 38.000 0.179 0.000 1.058 632 I HN 0.094 nan 8.210 nan 0.000 0.410 633 T N 0.268 114.851 114.554 0.049 0.000 2.833 633 T HA -0.163 4.183 4.350 -0.006 0.000 0.269 633 T C 1.708 176.417 174.700 0.015 0.000 1.054 633 T CA 1.321 63.439 62.100 0.030 0.000 1.135 633 T CB -0.215 68.667 68.868 0.024 0.000 0.869 633 T HN 0.433 nan 8.240 nan 0.000 0.466 634 E N 0.798 121.005 120.200 0.013 0.000 2.122 634 E HA 0.111 4.457 4.350 -0.006 0.000 0.190 634 E C 2.583 179.181 176.600 -0.004 0.000 0.977 634 E CA 0.667 57.069 56.400 0.003 0.000 0.820 634 E CB -0.137 29.564 29.700 0.003 0.000 0.770 634 E HN 0.445 nan 8.360 nan 0.000 0.462 635 A N 1.812 124.629 122.820 -0.004 0.000 1.933 635 A HA -0.212 4.105 4.320 -0.006 0.000 0.218 635 A C 1.834 179.397 177.584 -0.036 0.000 1.175 635 A CA 1.460 53.482 52.037 -0.026 0.000 0.628 635 A CB -0.420 18.556 19.000 -0.040 0.000 0.814 635 A HN 0.110 nan 8.150 nan 0.000 0.444 636 N N 0.044 118.729 118.700 -0.024 0.000 2.058 636 N HA -0.162 4.574 4.740 -0.006 0.000 0.191 636 N C 1.889 177.388 175.510 -0.019 0.000 1.037 636 N CA 1.697 54.732 53.050 -0.024 0.000 0.848 636 N CB -0.590 37.893 38.487 -0.006 0.000 1.021 636 N HN 0.651 nan 8.380 nan 0.000 0.422 637 Q N 0.296 120.090 119.800 -0.011 0.000 2.133 637 Q HA -0.189 4.148 4.340 -0.006 0.000 0.208 637 Q C 1.043 177.035 176.000 -0.014 0.000 0.991 637 Q CA 1.589 57.386 55.803 -0.009 0.000 0.867 637 Q CB -0.187 28.547 28.738 -0.006 0.000 0.911 637 Q HN 0.693 nan 8.270 nan 0.000 0.417 638 E N -0.815 119.375 120.200 -0.017 0.000 2.444 638 E HA 0.192 4.538 4.350 -0.006 0.000 0.191 638 E C 0.625 177.209 176.600 -0.026 0.000 1.041 638 E CA 0.305 56.693 56.400 -0.019 0.000 0.883 638 E CB 0.386 30.075 29.700 -0.018 0.000 1.024 638 E HN 0.299 nan 8.360 nan 0.000 0.470 639 G N 1.293 110.074 108.800 -0.032 0.000 2.225 639 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.267 639 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.267 639 G C 0.052 174.920 174.900 -0.053 0.000 1.024 639 G CA 0.607 45.683 45.100 -0.041 0.000 0.784 639 G HN 0.329 nan 8.290 nan 0.000 0.507 640 S N -0.194 115.471 115.700 -0.059 0.000 2.601 640 S HA 0.453 4.919 4.470 -0.006 0.000 0.271 640 S C 0.002 174.535 174.600 -0.111 0.000 1.305 640 S CA -0.263 57.895 58.200 -0.070 0.000 1.022 640 S CB 1.580 64.747 63.200 -0.056 0.000 0.940 640 S HN 0.428 nan 8.310 nan 0.000 0.525 641 D N 1.807 122.136 120.400 -0.119 0.000 2.412 641 D HA 0.231 4.867 4.640 -0.006 0.000 0.224 641 D C 0.785 176.974 176.300 -0.187 0.000 1.093 641 D CA -0.330 53.564 54.000 -0.177 0.000 0.850 641 D CB 0.554 41.269 40.800 -0.141 0.000 1.046 641 D HN 0.421 nan 8.370 nan 0.000 0.507 642 M N 2.567 121.998 119.600 -0.281 0.000 2.539 642 M HA -0.098 4.379 4.480 -0.006 0.000 0.261 642 M C 1.503 177.728 176.300 -0.125 0.000 1.069 642 M CA 0.919 56.101 55.300 -0.196 0.000 1.081 642 M CB 0.068 32.530 32.600 -0.229 0.000 1.412 642 M HN 0.247 nan 8.290 nan 0.000 0.482 643 R N 0.331 120.729 120.500 -0.171 0.000 2.189 643 R HA -0.065 4.271 4.340 -0.006 0.000 0.218 643 R C 1.798 178.083 176.300 -0.026 0.000 1.074 643 R CA 0.893 56.956 56.100 -0.061 0.000 0.991 643 R CB -0.210 30.051 30.300 -0.064 0.000 0.883 643 R HN 0.502 nan 8.270 nan 0.000 0.457 644 E N 0.139 120.312 120.200 -0.045 0.000 2.028 644 E HA -0.152 4.194 4.350 -0.006 0.000 0.191 644 E C 1.587 178.183 176.600 -0.007 0.000 0.988 644 E CA 0.867 57.252 56.400 -0.025 0.000 0.799 644 E CB 0.140 29.820 29.700 -0.034 0.000 0.755 644 E HN 0.232 nan 8.360 nan 0.000 0.447 645 Q N -0.398 119.399 119.800 -0.005 0.000 2.369 645 Q HA 0.115 4.451 4.340 -0.006 0.000 0.254 645 Q C 0.211 176.229 176.000 0.029 0.000 0.858 645 Q CA 0.473 56.282 55.803 0.010 0.000 0.961 645 Q CB 1.075 29.815 28.738 0.005 0.000 1.119 645 Q HN 0.215 nan 8.270 nan 0.000 0.538 646 E N 0.413 120.635 120.200 0.036 0.000 3.646 646 E HA 0.166 4.512 4.350 -0.006 0.000 0.211 646 E C 0.648 177.321 176.600 0.122 0.000 1.034 646 E CA -0.112 56.332 56.400 0.074 0.000 1.341 646 E CB 0.810 30.555 29.700 0.076 0.000 1.202 646 E HN 0.033 nan 8.360 nan 0.000 0.447 647 K N 1.358 121.825 120.400 0.111 0.000 2.057 647 K HA -0.203 4.113 4.320 -0.006 0.000 0.207 647 K C 1.562 178.281 176.600 0.197 0.000 1.049 647 K CA 2.113 58.502 56.287 0.170 0.000 0.931 647 K CB 0.104 32.677 32.500 0.121 0.000 0.714 647 K HN 0.228 nan 8.250 nan 0.000 0.440 648 N N 0.962 119.744 118.700 0.137 0.000 2.061 648 N HA -0.214 4.522 4.740 -0.006 0.000 0.193 648 N C 1.588 177.174 175.510 0.127 0.000 1.030 648 N CA 1.655 54.775 53.050 0.118 0.000 0.856 648 N CB -0.389 38.160 38.487 0.103 0.000 1.023 648 N HN 0.094 nan 8.380 nan 0.000 0.424 649 I N -0.160 120.501 120.570 0.151 0.000 2.226 649 I HA -0.210 3.957 4.170 -0.006 0.000 0.245 649 I C 2.228 178.458 176.117 0.187 0.000 1.100 649 I CA 0.980 62.375 61.300 0.158 0.000 1.374 649 I CB -1.438 36.656 38.000 0.157 0.000 1.057 649 I HN 0.477 nan 8.210 nan 0.000 0.413 650 W N 2.372 123.688 121.300 0.027 0.000 2.355 650 W HA -0.304 4.352 4.660 -0.007 0.000 0.309 650 W C 2.613 179.139 176.519 0.011 0.000 1.206 650 W CA 2.544 59.899 57.345 0.016 0.000 1.284 650 W CB -0.196 29.271 29.460 0.012 0.000 1.145 650 W HN 0.323 nan 8.180 nan 0.000 0.502 651 T N -1.052 113.462 114.554 -0.067 0.000 2.857 651 T HA -0.047 4.299 4.350 -0.006 0.000 0.266 651 T C 2.000 176.586 174.700 -0.191 0.000 1.048 651 T CA 1.616 63.589 62.100 -0.212 0.000 1.139 651 T CB -0.712 68.131 68.868 -0.042 0.000 0.874 651 T HN 0.103 nan 8.240 nan 0.000 0.455 652 A N 1.499 124.266 122.820 -0.088 0.000 1.972 652 A HA 0.022 4.338 4.320 -0.006 0.000 0.219 652 A C 2.699 180.207 177.584 -0.125 0.000 1.169 652 A CA 1.876 53.867 52.037 -0.078 0.000 0.635 652 A CB -1.034 17.962 19.000 -0.007 0.000 0.810 652 A HN 0.571 nan 8.150 nan 0.000 0.446 653 S N -0.224 115.387 115.700 -0.148 0.000 2.368 653 S HA -0.204 4.262 4.470 -0.006 0.000 0.225 653 S C 2.112 176.538 174.600 -0.289 0.000 1.030 653 S CA 1.578 59.671 58.200 -0.179 0.000 0.999 653 S CB -0.321 62.786 63.200 -0.154 0.000 0.844 653 S HN 0.727 nan 8.310 nan 0.000 0.459 654 Q N 0.535 120.074 119.800 -0.435 0.000 2.016 654 Q HA -0.023 4.314 4.340 -0.006 0.000 0.200 654 Q C 2.214 178.046 176.000 -0.279 0.000 0.978 654 Q CA 1.273 56.822 55.803 -0.424 0.000 0.833 654 Q CB -0.383 28.032 28.738 -0.539 0.000 0.895 654 Q HN 0.484 nan 8.270 nan 0.000 0.427 655 I N 0.488 120.916 120.570 -0.238 0.000 2.118 655 I HA -0.353 3.813 4.170 -0.006 0.000 0.241 655 I C 2.615 178.602 176.117 -0.216 0.000 1.070 655 I CA 1.341 62.530 61.300 -0.185 0.000 1.327 655 I CB -0.246 37.670 38.000 -0.141 0.000 1.034 655 I HN 0.327 nan 8.210 nan 0.000 0.405 656 M N 0.608 120.071 119.600 -0.228 0.000 2.086 656 M HA -0.269 4.207 4.480 -0.006 0.000 0.261 656 M C 2.434 178.502 176.300 -0.386 0.000 1.067 656 M CA 1.822 56.945 55.300 -0.294 0.000 1.116 656 M CB -0.209 32.258 32.600 -0.222 0.000 1.348 656 M HN 0.069 nan 8.290 nan 0.000 0.407 657 K N 0.147 120.363 120.400 -0.308 0.000 2.044 657 K HA -0.213 4.103 4.320 -0.006 0.000 0.210 657 K C 1.754 178.173 176.600 -0.303 0.000 1.049 657 K CA 1.780 57.888 56.287 -0.298 0.000 0.927 657 K CB -0.264 32.107 32.500 -0.215 0.000 0.713 657 K HN 0.459 nan 8.250 nan 0.000 0.443 658 A N 1.014 123.681 122.820 -0.255 0.000 1.933 658 A HA -0.206 4.110 4.320 -0.006 0.000 0.218 658 A C 1.950 179.382 177.584 -0.252 0.000 1.175 658 A CA 1.971 53.886 52.037 -0.203 0.000 0.628 658 A CB -0.514 18.394 19.000 -0.153 0.000 0.814 658 A HN 0.541 nan 8.150 nan 0.000 0.444 659 E N -0.123 119.863 120.200 -0.357 0.000 2.072 659 E HA -0.114 4.233 4.350 -0.006 0.000 0.191 659 E C 1.915 177.972 176.600 -0.905 0.000 0.985 659 E CA 1.613 57.731 56.400 -0.469 0.000 0.801 659 E CB -0.366 29.042 29.700 -0.488 0.000 0.750 659 E HN 0.630 nan 8.360 nan 0.000 0.452 660 M N 0.204 119.193 119.600 -1.018 0.000 2.296 660 M HA -0.070 4.406 4.480 -0.006 0.000 0.265 660 M C 1.805 177.868 176.300 -0.394 0.000 1.064 660 M CA 0.978 55.608 55.300 -1.118 0.000 1.109 660 M CB -0.033 31.905 32.600 -1.103 0.000 1.396 660 M HN 0.022 nan 8.290 nan 0.000 0.430 661 E N 0.703 120.748 120.200 -0.258 0.000 2.110 661 E HA -0.152 4.194 4.350 -0.006 0.000 0.193 661 E C 2.024 178.634 176.600 0.016 0.000 0.988 661 E CA 1.163 57.526 56.400 -0.061 0.000 0.804 661 E CB -0.242 29.417 29.700 -0.068 0.000 0.745 661 E HN 0.560 nan 8.360 nan 0.000 0.458 662 R N -0.208 120.282 120.500 -0.017 0.000 2.081 662 R HA -0.137 4.199 4.340 -0.006 0.000 0.235 662 R C 2.306 178.776 176.300 0.283 0.000 1.131 662 R CA 1.396 57.557 56.100 0.102 0.000 0.960 662 R CB -0.276 30.083 30.300 0.098 0.000 0.856 662 R HN 0.237 nan 8.270 nan 0.000 0.436 663 W N 0.768 122.131 121.300 0.106 0.000 2.355 663 W HA -0.066 4.590 4.660 -0.007 0.000 0.309 663 W C 2.180 178.819 176.519 0.200 0.000 1.206 663 W CA 0.369 57.818 57.345 0.174 0.000 1.284 663 W CB -0.913 28.692 29.460 0.241 0.000 1.145 663 W HN 0.046 nan 8.180 nan 0.000 0.502 664 M N 0.119 119.993 119.600 0.457 0.000 2.084 664 M HA -0.237 4.239 4.480 -0.006 0.000 0.259 664 M C 1.812 178.235 176.300 0.204 0.000 1.072 664 M CA 2.403 57.901 55.300 0.330 0.000 1.107 664 M CB -1.643 31.128 32.600 0.286 0.000 1.299 664 M HN 0.015 nan 8.290 nan 0.000 0.413 665 D N -0.237 120.259 120.400 0.160 0.000 2.126 665 D HA -0.237 4.399 4.640 -0.006 0.000 0.190 665 D C 2.106 178.468 176.300 0.102 0.000 1.001 665 D CA 1.933 55.997 54.000 0.107 0.000 0.841 665 D CB -0.117 40.731 40.800 0.080 0.000 0.949 665 D HN 0.215 nan 8.370 nan 0.000 0.446 666 R N 0.521 121.099 120.500 0.129 0.000 2.113 666 R HA -0.255 4.081 4.340 -0.006 0.000 0.244 666 R C 2.226 178.580 176.300 0.090 0.000 1.142 666 R CA 2.010 58.173 56.100 0.104 0.000 0.953 666 R CB -0.426 29.952 30.300 0.129 0.000 0.860 666 R HN 0.379 nan 8.270 nan 0.000 0.438 667 E N 0.090 120.365 120.200 0.124 0.000 2.268 667 E HA -0.135 4.211 4.350 -0.006 0.000 0.195 667 E C 1.892 178.530 176.600 0.063 0.000 0.995 667 E CA 0.793 57.249 56.400 0.094 0.000 0.836 667 E CB 0.043 29.817 29.700 0.123 0.000 0.763 667 E HN 0.477 nan 8.360 nan 0.000 0.491 668 L N -0.319 120.945 121.223 0.067 0.000 2.298 668 L HA 0.109 4.445 4.340 -0.006 0.000 0.209 668 L C 2.469 179.360 176.870 0.034 0.000 1.084 668 L CA 0.323 55.191 54.840 0.047 0.000 0.816 668 L CB -0.084 42.005 42.059 0.051 0.000 0.967 668 L HN 0.007 nan 8.230 nan 0.000 0.460 669 R N 0.274 120.796 120.500 0.037 0.000 2.153 669 R HA 0.047 4.383 4.340 -0.006 0.000 0.218 669 R C 1.248 177.559 176.300 0.017 0.000 1.072 669 R CA 0.897 57.012 56.100 0.024 0.000 0.990 669 R CB 0.097 30.411 30.300 0.024 0.000 0.889 669 R HN 0.342 nan 8.270 nan 0.000 0.452 670 L N -1.269 119.966 121.223 0.020 0.000 3.217 670 L HA 0.385 4.721 4.340 -0.006 0.000 0.288 670 L C 0.584 177.460 176.870 0.010 0.000 1.202 670 L CA -0.185 54.662 54.840 0.011 0.000 1.027 670 L CB 0.898 42.960 42.059 0.006 0.000 1.427 670 L HN 0.213 nan 8.230 nan 0.000 0.600 671 G N 1.410 110.219 108.800 0.016 0.000 2.828 671 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.463 671 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.463 671 G C -3.043 171.866 174.900 0.015 0.000 1.394 671 G CA -0.958 44.149 45.100 0.012 0.000 0.862 671 G HN 0.008 nan 8.290 nan 0.000 0.540 672 P HA 0.489 nan 4.420 nan 0.000 0.284 672 P C -0.038 177.264 177.300 0.003 0.000 1.253 672 P CA -0.473 62.633 63.100 0.009 0.000 0.800 672 P CB 1.245 32.944 31.700 -0.001 0.000 0.961 673 E N 1.617 121.818 120.200 0.002 0.000 2.459 673 E HA -0.082 4.264 4.350 -0.006 0.000 0.264 673 E C 1.045 177.642 176.600 -0.005 0.000 1.055 673 E CA 0.606 57.001 56.400 -0.009 0.000 0.957 673 E CB 0.373 30.064 29.700 -0.015 0.000 0.952 673 E HN 0.253 nan 8.360 nan 0.000 0.448 674 K N 1.508 121.902 120.400 -0.009 0.000 2.097 674 K HA -0.160 4.156 4.320 -0.006 0.000 0.205 674 K C 0.999 177.601 176.600 0.003 0.000 1.050 674 K CA 1.638 57.923 56.287 -0.003 0.000 0.938 674 K CB -0.209 32.289 32.500 -0.003 0.000 0.718 674 K HN 0.540 nan 8.250 nan 0.000 0.442 675 N N 0.364 119.066 118.700 0.003 0.000 2.370 675 N HA 0.076 4.813 4.740 -0.006 0.000 0.198 675 N C -0.184 175.339 175.510 0.020 0.000 1.156 675 N CA -0.121 52.937 53.050 0.012 0.000 0.839 675 N CB 0.395 38.887 38.487 0.009 0.000 0.989 675 N HN -0.020 nan 8.380 nan 0.000 0.468 676 A N 0.662 123.491 122.820 0.015 0.000 2.524 676 A HA 0.162 4.479 4.320 -0.006 0.000 0.250 676 A C 0.996 178.590 177.584 0.016 0.000 1.078 676 A CA -0.291 51.757 52.037 0.018 0.000 0.761 676 A CB 0.041 19.043 19.000 0.003 0.000 1.012 676 A HN 0.269 nan 8.150 nan 0.000 0.500 677 I N 2.077 122.664 120.570 0.029 0.000 2.810 677 I HA 0.086 4.253 4.170 -0.006 0.000 0.262 677 I C 0.961 177.082 176.117 0.006 0.000 1.131 677 I CA 0.757 62.076 61.300 0.032 0.000 1.453 677 I CB -0.675 37.365 38.000 0.068 0.000 1.161 677 I HN 0.500 nan 8.210 nan 0.000 0.444 678 L N 3.944 125.154 121.223 -0.022 0.000 2.265 678 L HA 0.336 4.672 4.340 -0.006 0.000 0.288 678 L C -2.197 174.596 176.870 -0.129 0.000 1.058 678 L CA -1.299 53.490 54.840 -0.085 0.000 0.809 678 L CB 1.366 43.334 42.059 -0.151 0.000 1.179 678 L HN -0.114 nan 8.230 nan 0.000 0.429 679 P HA 0.083 nan 4.420 nan 0.000 0.267 679 P C 0.769 177.986 177.300 -0.140 0.000 1.200 679 P CA -0.108 62.936 63.100 -0.094 0.000 0.772 679 P CB 0.605 32.266 31.700 -0.066 0.000 0.855 680 T N 0.270 114.761 114.554 -0.106 0.000 2.653 680 T HA -0.249 4.098 4.350 -0.006 0.000 0.268 680 T C 1.387 176.018 174.700 -0.115 0.000 1.035 680 T CA 2.048 64.084 62.100 -0.108 0.000 1.154 680 T CB -0.771 68.067 68.868 -0.051 0.000 0.862 680 T HN 0.538 nan 8.240 nan 0.000 0.441 681 D N 1.122 121.473 120.400 -0.081 0.000 2.104 681 D HA -0.131 4.505 4.640 -0.006 0.000 0.194 681 D C 1.879 178.127 176.300 -0.086 0.000 0.994 681 D CA 1.204 55.166 54.000 -0.064 0.000 0.830 681 D CB -0.314 40.460 40.800 -0.042 0.000 0.959 681 D HN 0.244 nan 8.370 nan 0.000 0.452 682 D N -0.069 120.263 120.400 -0.113 0.000 2.117 682 D HA -0.120 4.516 4.640 -0.006 0.000 0.197 682 D C 2.049 178.229 176.300 -0.202 0.000 0.987 682 D CA 0.794 54.720 54.000 -0.123 0.000 0.829 682 D CB -0.180 40.552 40.800 -0.114 0.000 0.961 682 D HN 0.317 nan 8.370 nan 0.000 0.460 683 K N 0.497 120.663 120.400 -0.389 0.000 2.063 683 K HA -0.127 4.190 4.320 -0.006 0.000 0.208 683 K C 1.959 178.393 176.600 -0.276 0.000 1.048 683 K CA 0.894 56.738 56.287 -0.738 0.000 0.928 683 K CB -0.130 31.703 32.500 -1.113 0.000 0.713 683 K HN 0.143 nan 8.250 nan 0.000 0.442 684 N N 0.831 119.452 118.700 -0.133 0.000 2.188 684 N HA -0.138 4.599 4.740 -0.006 0.000 0.184 684 N C 1.435 176.960 175.510 0.025 0.000 1.018 684 N CA 0.911 53.957 53.050 -0.006 0.000 0.858 684 N CB 0.203 38.686 38.487 -0.006 0.000 0.989 684 N HN 0.173 nan 8.380 nan 0.000 0.426 685 K N 0.549 120.948 120.400 -0.001 0.000 2.097 685 K HA -0.037 4.279 4.320 -0.006 0.000 0.205 685 K C 2.060 178.692 176.600 0.054 0.000 1.050 685 K CA 0.721 57.020 56.287 0.020 0.000 0.938 685 K CB 0.036 32.537 32.500 0.001 0.000 0.718 685 K HN 0.235 nan 8.250 nan 0.000 0.442 686 I N 0.558 121.175 120.570 0.078 0.000 2.226 686 I HA -0.271 3.895 4.170 -0.006 0.000 0.245 686 I C 2.466 178.696 176.117 0.189 0.000 1.100 686 I CA 0.912 62.305 61.300 0.155 0.000 1.374 686 I CB -0.097 38.064 38.000 0.268 0.000 1.057 686 I HN 0.135 nan 8.210 nan 0.000 0.413 687 M N 0.633 120.373 119.600 0.233 0.000 2.117 687 M HA -0.149 4.327 4.480 -0.006 0.000 0.262 687 M C 2.111 178.478 176.300 0.112 0.000 1.065 687 M CA 1.844 57.269 55.300 0.208 0.000 1.114 687 M CB -0.396 32.351 32.600 0.244 0.000 1.361 687 M HN 0.093 nan 8.290 nan 0.000 0.408 688 I N -1.603 119.020 120.570 0.089 0.000 2.226 688 I HA -0.299 3.868 4.170 -0.006 0.000 0.245 688 I C 2.482 178.633 176.117 0.056 0.000 1.100 688 I CA 1.373 62.709 61.300 0.061 0.000 1.374 688 I CB -0.521 37.507 38.000 0.047 0.000 1.057 688 I HN 0.318 nan 8.210 nan 0.000 0.413 689 S N 0.280 116.016 115.700 0.061 0.000 2.368 689 S HA -0.132 4.335 4.470 -0.006 0.000 0.224 689 S C 2.098 176.732 174.600 0.057 0.000 1.029 689 S CA 1.260 59.492 58.200 0.054 0.000 0.988 689 S CB -0.184 63.048 63.200 0.053 0.000 0.838 689 S HN 0.217 nan 8.310 nan 0.000 0.462 690 V N 2.099 122.051 119.914 0.064 0.000 2.261 690 V HA -0.177 3.939 4.120 -0.006 0.000 0.246 690 V C 2.630 178.753 176.094 0.048 0.000 1.047 690 V CA 2.187 64.519 62.300 0.053 0.000 1.015 690 V CB -0.747 31.099 31.823 0.038 0.000 0.642 690 V HN 0.441 nan 8.190 nan 0.000 0.446 691 R N -0.057 120.468 120.500 0.043 0.000 2.113 691 R HA -0.254 4.083 4.340 -0.006 0.000 0.244 691 R C 2.449 178.780 176.300 0.051 0.000 1.142 691 R CA 2.141 58.264 56.100 0.039 0.000 0.953 691 R CB -0.446 29.876 30.300 0.037 0.000 0.860 691 R HN 0.474 nan 8.270 nan 0.000 0.438 692 K N 0.349 120.779 120.400 0.050 0.000 1.985 692 K HA -0.199 4.118 4.320 -0.006 0.000 0.210 692 K C 2.077 178.713 176.600 0.060 0.000 1.047 692 K CA 1.488 57.804 56.287 0.049 0.000 0.932 692 K CB 0.089 32.613 32.500 0.041 0.000 0.716 692 K HN 0.081 nan 8.250 nan 0.000 0.439 693 Q N 0.508 120.349 119.800 0.069 0.000 2.226 693 Q HA -0.103 4.234 4.340 -0.006 0.000 0.204 693 Q C 2.124 178.206 176.000 0.137 0.000 0.975 693 Q CA 1.113 56.967 55.803 0.085 0.000 0.866 693 Q CB -0.136 28.653 28.738 0.085 0.000 0.915 693 Q HN 0.482 nan 8.270 nan 0.000 0.440 694 I N 0.288 120.953 120.570 0.158 0.000 2.286 694 I HA -0.234 3.932 4.170 -0.006 0.000 0.245 694 I C 2.287 178.534 176.117 0.217 0.000 1.104 694 I CA 0.851 62.308 61.300 0.261 0.000 1.397 694 I CB -0.097 37.999 38.000 0.160 0.000 1.072 694 I HN 0.147 nan 8.210 nan 0.000 0.417 695 E N 1.599 121.874 120.200 0.124 0.000 2.038 695 E HA -0.221 4.125 4.350 -0.006 0.000 0.195 695 E C 2.071 178.713 176.600 0.070 0.000 1.000 695 E CA 1.635 58.088 56.400 0.089 0.000 0.803 695 E CB -0.196 29.539 29.700 0.059 0.000 0.750 695 E HN 0.394 nan 8.360 nan 0.000 0.448 696 I N 0.175 120.779 120.570 0.057 0.000 2.099 696 I HA -0.324 3.842 4.170 -0.006 0.000 0.239 696 I C 2.563 178.678 176.117 -0.003 0.000 1.066 696 I CA 1.677 62.993 61.300 0.025 0.000 1.324 696 I CB -0.506 37.508 38.000 0.022 0.000 1.037 696 I HN 0.229 nan 8.210 nan 0.000 0.401 697 Q N 0.913 120.709 119.800 -0.006 0.000 2.170 697 Q HA -0.165 4.172 4.340 -0.006 0.000 0.203 697 Q C 1.975 177.870 176.000 -0.175 0.000 0.976 697 Q CA 2.262 57.980 55.803 -0.141 0.000 0.858 697 Q CB -0.416 28.171 28.738 -0.253 0.000 0.907 697 Q HN 0.435 nan 8.270 nan 0.000 0.433 698 T N 0.113 114.660 114.554 -0.011 0.000 2.701 698 T HA -0.103 4.243 4.350 -0.006 0.000 0.263 698 T C 1.562 176.257 174.700 -0.008 0.000 1.040 698 T CA 1.440 63.560 62.100 0.033 0.000 1.147 698 T CB -0.186 68.763 68.868 0.135 0.000 0.865 698 T HN 0.187 nan 8.240 nan 0.000 0.426 699 K N 0.992 121.392 120.400 -0.000 0.000 2.059 699 K HA -0.059 4.257 4.320 -0.006 0.000 0.212 699 K C 2.019 178.597 176.600 -0.035 0.000 1.050 699 K CA 1.350 57.630 56.287 -0.011 0.000 0.927 699 K CB -0.684 31.813 32.500 -0.005 0.000 0.714 699 K HN 0.343 nan 8.250 nan 0.000 0.447 700 I N 0.648 121.182 120.570 -0.060 0.000 2.127 700 I HA -0.375 3.791 4.170 -0.006 0.000 0.241 700 I C 2.379 178.440 176.117 -0.093 0.000 1.075 700 I CA 1.476 62.728 61.300 -0.079 0.000 1.334 700 I CB -0.287 37.650 38.000 -0.106 0.000 1.040 700 I HN 0.287 nan 8.210 nan 0.000 0.405 701 Q N 0.359 120.081 119.800 -0.131 0.000 2.096 701 Q HA -0.206 4.131 4.340 -0.006 0.000 0.204 701 Q C 1.733 177.695 176.000 -0.064 0.000 0.982 701 Q CA 1.412 57.140 55.803 -0.125 0.000 0.850 701 Q CB -0.258 28.377 28.738 -0.171 0.000 0.901 701 Q HN 0.482 nan 8.270 nan 0.000 0.422 702 N N 0.143 118.818 118.700 -0.041 0.000 2.550 702 N HA -0.020 4.716 4.740 -0.006 0.000 0.186 702 N C 1.186 176.685 175.510 -0.019 0.000 1.110 702 N CA 0.807 53.846 53.050 -0.019 0.000 0.912 702 N CB -0.014 38.471 38.487 -0.003 0.000 0.968 702 N HN 0.233 nan 8.380 nan 0.000 0.448 703 A N 0.912 123.716 122.820 -0.028 0.000 2.014 703 A HA -0.055 4.262 4.320 -0.006 0.000 0.218 703 A C 1.935 179.506 177.584 -0.022 0.000 1.163 703 A CA 0.933 52.956 52.037 -0.023 0.000 0.652 703 A CB -0.159 18.825 19.000 -0.027 0.000 0.808 703 A HN 0.167 nan 8.150 nan 0.000 0.449 704 K N 0.632 121.016 120.400 -0.026 0.000 2.574 704 K HA -0.022 4.294 4.320 -0.006 0.000 0.193 704 K C -0.221 176.370 176.600 -0.015 0.000 1.035 704 K CA 0.094 56.368 56.287 -0.022 0.000 0.982 704 K CB -0.270 32.213 32.500 -0.027 0.000 0.795 704 K HN 0.591 nan 8.250 nan 0.000 0.491 705 N N 1.623 120.316 118.700 -0.012 0.000 2.492 705 N HA 0.052 4.789 4.740 -0.006 0.000 0.262 705 N C -0.517 174.989 175.510 -0.006 0.000 1.202 705 N CA 0.535 53.581 53.050 -0.007 0.000 0.926 705 N CB 0.605 39.089 38.487 -0.004 0.000 1.078 705 N HN -0.013 nan 8.380 nan 0.000 0.454 706 K N 0.000 120.397 120.400 -0.005 0.000 2.780 706 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 706 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 706 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 706 K HN 0.000 nan 8.250 nan 0.000 0.543