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 2ero_1_A DATA FIRST_RESID 185 DATA SEQUENCE SNLTPEQQRY LNAKKYVKLF LVADYIMYLK YGRNLTAVRT RMYDIVNVIT DATA SEQUENCE PIYHRMNIHV ALVGLEIWSN TDKIIVQSSA DVTLDLFAKW RATDLLSRKS DATA SEQUENCE HDNAQLLTGI NFNGPTAGLG YLGGIcNTMY SAGIVQDHSK IHHLVAIAMA DATA SEQUENCE HEMGHNLGMD HDKDTcTcGT RPcVMAGALS CEASFLFSDc SQKDHREFLI DATA SEQUENCE KNMPQcILKK PLKTDVVSPA VcGNYFVEVG EEcDcGSPRT cRDPccDATT DATA SEQUENCE cKLRQGAQcA EGLccDQcRF KGAGTEcRAA KDEcDMADVc TGRSAEcTDR DATA SEQUENCE FQRNGQPcKN NNGYcYNGKc PIMADQcIAL FGPGATVSQD AcFQFNREGN DATA SEQUENCE HYGYcRKEQN TKIAcEPQDV KcGRLYcFPN SPENKNPcNI YYSPNDEDKG DATA SEQUENCE MVLPGTKcAD RKAcSNGQcV DVTTPY 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 185 S HA 0.000 nan 4.470 nan 0.000 0.327 185 S C 0.000 174.599 174.600 -0.002 0.000 1.055 185 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 185 S CB 0.000 63.200 63.200 0.000 0.000 0.593 186 N N 2.017 120.714 118.700 -0.004 0.000 2.408 186 N HA 0.546 5.286 4.740 0.000 0.000 0.260 186 N C -0.893 174.614 175.510 -0.005 0.000 1.242 186 N CA -0.309 52.739 53.050 -0.003 0.000 0.959 186 N CB 1.047 39.531 38.487 -0.004 0.000 1.201 186 N HN 0.328 nan 8.380 nan 0.000 0.511 187 L N 0.477 121.699 121.223 -0.002 0.000 2.376 187 L HA 0.294 4.634 4.340 0.000 0.000 0.275 187 L C 0.052 176.922 176.870 -0.001 0.000 0.987 187 L CA -0.323 54.516 54.840 -0.002 0.000 0.828 187 L CB 1.528 43.589 42.059 0.004 0.000 1.249 187 L HN 0.875 nan 8.230 nan 0.000 0.409 188 T N 1.833 116.384 114.554 -0.005 0.000 2.868 188 T HA 0.356 4.706 4.350 0.000 0.000 0.292 188 T C -1.935 172.769 174.700 0.006 0.000 1.028 188 T CA -1.322 60.776 62.100 -0.003 0.000 1.059 188 T CB 0.955 69.816 68.868 -0.012 0.000 0.991 188 T HN 0.464 nan 8.240 nan 0.000 0.531 189 P HA -0.112 nan 4.420 nan 0.000 0.216 189 P C 1.447 178.764 177.300 0.027 0.000 1.153 189 P CA 1.093 64.204 63.100 0.018 0.000 0.858 189 P CB 0.084 31.793 31.700 0.015 0.000 0.789 190 E N -0.305 119.908 120.200 0.021 0.000 2.110 190 E HA -0.239 4.111 4.350 0.000 0.000 0.193 190 E C 1.933 178.567 176.600 0.057 0.000 0.988 190 E CA 1.062 57.481 56.400 0.033 0.000 0.804 190 E CB -0.178 29.526 29.700 0.006 0.000 0.745 190 E HN 0.294 nan 8.360 nan 0.000 0.458 191 Q N -0.128 119.691 119.800 0.032 0.000 2.049 191 Q HA -0.198 4.142 4.340 0.000 0.000 0.198 191 Q C 2.177 178.232 176.000 0.091 0.000 0.971 191 Q CA 1.485 57.315 55.803 0.045 0.000 0.833 191 Q CB -0.061 28.676 28.738 -0.002 0.000 0.896 191 Q HN 0.142 nan 8.270 nan 0.000 0.434 192 Q N 1.073 120.906 119.800 0.056 0.000 2.124 192 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 192 Q C 1.838 177.871 176.000 0.054 0.000 0.977 192 Q CA 1.528 57.360 55.803 0.048 0.000 0.850 192 Q CB -0.043 28.712 28.738 0.029 0.000 0.901 192 Q HN 0.166 nan 8.270 nan 0.000 0.429 193 R N -1.351 119.187 120.500 0.064 0.000 2.092 193 R HA -0.175 4.165 4.340 0.000 0.000 0.231 193 R C 2.019 178.358 176.300 0.065 0.000 1.119 193 R CA 1.364 57.499 56.100 0.058 0.000 0.970 193 R CB -0.368 29.970 30.300 0.064 0.000 0.864 193 R HN 0.429 nan 8.270 nan 0.000 0.440 194 Y N 1.037 121.334 120.300 -0.005 0.000 2.163 194 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 194 Y C 1.875 177.770 175.900 -0.009 0.000 1.136 194 Y CA 1.648 59.743 58.100 -0.008 0.000 1.147 194 Y CB -0.264 38.179 38.460 -0.029 0.000 0.987 194 Y HN 0.000 nan 8.280 nan 0.000 0.509 195 L N 0.244 121.504 121.223 0.061 0.000 2.079 195 L HA -0.283 4.057 4.340 0.000 0.000 0.210 195 L C 1.896 178.723 176.870 -0.071 0.000 1.081 195 L CA 1.453 56.288 54.840 -0.008 0.000 0.752 195 L CB -0.615 41.470 42.059 0.045 0.000 0.896 195 L HN 0.278 nan 8.230 nan 0.000 0.433 196 N N 0.148 118.819 118.700 -0.049 0.000 2.396 196 N HA 0.019 4.759 4.740 0.000 0.000 0.180 196 N C 0.685 176.157 175.510 -0.063 0.000 1.028 196 N CA 0.656 53.681 53.050 -0.041 0.000 0.893 196 N CB -0.161 38.319 38.487 -0.012 0.000 0.967 196 N HN 0.218 nan 8.380 nan 0.000 0.440 197 A N 1.025 123.776 122.820 -0.114 0.000 2.425 197 A HA 0.103 4.423 4.320 0.000 0.000 0.249 197 A C 0.624 178.136 177.584 -0.120 0.000 1.084 197 A CA -0.330 51.644 52.037 -0.105 0.000 0.781 197 A CB 0.339 19.254 19.000 -0.141 0.000 1.019 197 A HN 0.121 nan 8.150 nan 0.000 0.490 198 K N 1.378 121.733 120.400 -0.076 0.000 2.448 198 K HA 0.108 4.428 4.320 0.000 0.000 0.278 198 K C -0.324 176.125 176.600 -0.252 0.000 1.009 198 K CA 0.092 56.291 56.287 -0.148 0.000 0.995 198 K CB 0.314 32.716 32.500 -0.164 0.000 0.917 198 K HN 0.570 nan 8.250 nan 0.000 0.481 199 K N 3.071 123.304 120.400 -0.278 0.000 2.156 199 K HA 0.344 4.664 4.320 0.000 0.000 0.250 199 K C -1.017 175.360 176.600 -0.372 0.000 0.955 199 K CA -0.574 55.589 56.287 -0.208 0.000 0.855 199 K CB 1.203 33.667 32.500 -0.058 0.000 1.101 199 K HN 0.422 nan 8.250 nan 0.000 0.434 200 Y N -1.136 119.240 120.300 0.127 0.000 2.524 200 Y HA 0.383 4.933 4.550 0.000 0.000 0.347 200 Y C -0.321 175.619 175.900 0.066 0.000 1.005 200 Y CA -1.121 57.054 58.100 0.125 0.000 1.025 200 Y CB 2.054 40.571 38.460 0.095 0.000 1.275 200 Y HN 0.071 nan 8.280 nan 0.000 0.460 201 V N 3.259 123.278 119.914 0.175 0.000 2.305 201 V HA 0.274 4.394 4.120 0.000 0.000 0.275 201 V C -0.651 175.495 176.094 0.087 0.000 1.020 201 V CA -1.323 61.032 62.300 0.090 0.000 0.811 201 V CB 0.868 32.677 31.823 -0.024 0.000 1.031 201 V HN 0.625 nan 8.190 nan 0.000 0.439 202 K N 4.602 125.065 120.400 0.105 0.000 2.278 202 K HA 0.300 4.620 4.320 0.000 0.000 0.289 202 K C -0.478 176.212 176.600 0.150 0.000 1.080 202 K CA -0.303 56.038 56.287 0.089 0.000 0.934 202 K CB 0.709 33.263 32.500 0.091 0.000 1.093 202 K HN 0.396 nan 8.250 nan 0.000 0.459 203 L N 3.923 125.212 121.223 0.111 0.000 2.307 203 L HA 0.438 4.778 4.340 0.000 0.000 0.282 203 L C -1.127 175.832 176.870 0.148 0.000 1.051 203 L CA -0.286 54.646 54.840 0.153 0.000 0.804 203 L CB 0.536 42.651 42.059 0.093 0.000 1.197 203 L HN 0.452 nan 8.230 nan 0.000 0.431 204 F N 5.505 125.486 119.950 0.051 0.000 2.467 204 F HA 0.592 5.119 4.527 0.000 0.000 0.336 204 F C -1.080 174.736 175.800 0.027 0.000 1.123 204 F CA -0.679 57.290 58.000 -0.051 0.000 0.964 204 F CB 1.129 39.898 39.000 -0.385 0.000 1.136 204 F HN 0.314 nan 8.300 nan 0.000 0.447 205 L N 6.463 127.738 121.223 0.086 0.000 2.334 205 L HA 0.756 5.096 4.340 0.000 0.000 0.273 205 L C -1.079 175.883 176.870 0.152 0.000 1.013 205 L CA -1.149 53.768 54.840 0.130 0.000 0.816 205 L CB 1.975 44.027 42.059 -0.012 0.000 1.278 205 L HN 0.306 nan 8.230 nan 0.000 0.431 206 V N 1.284 121.237 119.914 0.066 0.000 2.789 206 V HA 0.756 4.876 4.120 0.000 0.000 0.311 206 V C -0.351 175.516 176.094 -0.379 0.000 1.073 206 V CA -0.635 61.565 62.300 -0.167 0.000 0.921 206 V CB 1.858 33.556 31.823 -0.210 0.000 1.009 206 V HN 0.844 nan 8.190 nan 0.000 0.426 207 A N 2.713 125.260 122.820 -0.455 0.000 2.355 207 A HA 0.807 5.127 4.320 0.000 0.000 0.317 207 A C -0.530 176.837 177.584 -0.362 0.000 1.094 207 A CA -0.611 51.226 52.037 -0.334 0.000 0.764 207 A CB 1.065 19.948 19.000 -0.195 0.000 1.230 207 A HN 0.923 nan 8.150 nan 0.000 0.448 208 D N 0.850 121.142 120.400 -0.181 0.000 2.433 208 D HA 0.044 4.684 4.640 0.000 0.000 0.255 208 D C 0.814 177.256 176.300 0.237 0.000 1.226 208 D CA -0.371 53.699 54.000 0.116 0.000 1.015 208 D CB 0.147 41.047 40.800 0.168 0.000 1.091 208 D HN 0.436 nan 8.370 nan 0.000 0.527 209 Y N -0.003 120.432 120.300 0.225 0.000 2.165 209 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 209 Y C 2.107 178.120 175.900 0.189 0.000 1.155 209 Y CA 1.476 59.698 58.100 0.202 0.000 1.164 209 Y CB -0.346 38.207 38.460 0.154 0.000 0.978 209 Y HN 0.373 nan 8.280 nan 0.000 0.513 210 I N -0.983 119.664 120.570 0.128 0.000 2.208 210 I HA -0.379 3.791 4.170 0.000 0.000 0.245 210 I C 2.283 178.390 176.117 -0.016 0.000 1.097 210 I CA 1.139 62.447 61.300 0.014 0.000 1.363 210 I CB -0.399 37.619 38.000 0.031 0.000 1.051 210 I HN 0.259 nan 8.210 nan 0.000 0.413 211 M N -0.407 119.221 119.600 0.046 0.000 2.108 211 M HA -0.256 4.225 4.480 0.000 0.000 0.261 211 M C 2.465 178.864 176.300 0.166 0.000 1.066 211 M CA 1.920 57.294 55.300 0.123 0.000 1.107 211 M CB -1.289 31.354 32.600 0.071 0.000 1.356 211 M HN 0.252 nan 8.290 nan 0.000 0.406 212 Y N 1.258 121.515 120.300 -0.071 0.000 2.128 212 Y HA -0.211 4.340 4.550 0.000 0.000 0.284 212 Y C 2.145 177.948 175.900 -0.162 0.000 1.154 212 Y CA 1.744 59.771 58.100 -0.121 0.000 1.149 212 Y CB -0.521 37.810 38.460 -0.215 0.000 0.976 212 Y HN 0.120 nan 8.280 nan 0.000 0.505 213 L N 0.006 121.036 121.223 -0.321 0.000 2.072 213 L HA -0.188 4.152 4.340 0.000 0.000 0.205 213 L C 2.548 179.260 176.870 -0.263 0.000 1.079 213 L CA 1.693 56.322 54.840 -0.353 0.000 0.752 213 L CB -0.650 41.238 42.059 -0.286 0.000 0.906 213 L HN 0.104 nan 8.230 nan 0.000 0.436 214 K N 0.263 120.536 120.400 -0.212 0.000 2.160 214 K HA -0.210 4.110 4.320 0.000 0.000 0.206 214 K C 0.912 177.201 176.600 -0.517 0.000 1.047 214 K CA 1.615 57.706 56.287 -0.328 0.000 0.930 214 K CB -0.060 32.250 32.500 -0.318 0.000 0.720 214 K HN 0.242 nan 8.250 nan 0.000 0.450 215 Y N 0.140 120.329 120.300 -0.186 0.000 2.746 215 Y HA 0.255 4.805 4.550 0.000 0.000 0.312 215 Y C 0.834 176.603 175.900 -0.219 0.000 1.117 215 Y CA 0.044 58.041 58.100 -0.173 0.000 1.324 215 Y CB 0.697 39.071 38.460 -0.143 0.000 1.173 215 Y HN 0.264 nan 8.280 nan 0.000 0.529 216 G N 1.411 110.092 108.800 -0.199 0.000 2.249 216 G HA2 -0.388 3.572 3.960 0.000 0.000 0.273 216 G HA3 -0.388 3.572 3.960 0.000 0.000 0.273 216 G C 0.613 175.325 174.900 -0.313 0.000 1.036 216 G CA 0.389 45.361 45.100 -0.214 0.000 0.824 216 G HN 0.606 nan 8.290 nan 0.000 0.504 217 R N -1.914 118.213 120.500 -0.622 0.000 3.516 217 R HA -0.219 4.121 4.340 0.000 0.000 0.271 217 R C 0.146 176.178 176.300 -0.448 0.000 1.098 217 R CA 1.016 56.456 56.100 -1.100 0.000 0.732 217 R CB -1.638 28.289 30.300 -0.622 0.000 1.152 217 R HN 0.498 nan 8.270 nan 0.000 0.455 218 N N 1.036 119.590 118.700 -0.243 0.000 2.621 218 N HA 0.177 4.918 4.740 0.000 0.000 0.237 218 N C 0.971 176.496 175.510 0.025 0.000 0.997 218 N CA -0.315 52.707 53.050 -0.046 0.000 0.918 218 N CB 0.757 39.223 38.487 -0.034 0.000 1.122 218 N HN 0.177 nan 8.380 nan 0.000 0.510 219 L N 1.355 122.647 121.223 0.116 0.000 2.187 219 L HA -0.163 4.178 4.340 0.000 0.000 0.213 219 L C 1.809 178.671 176.870 -0.014 0.000 1.100 219 L CA 1.135 56.031 54.840 0.094 0.000 0.765 219 L CB -0.375 41.751 42.059 0.111 0.000 0.904 219 L HN 0.437 nan 8.230 nan 0.000 0.437 220 T N -0.212 114.335 114.554 -0.011 0.000 2.777 220 T HA -0.111 4.239 4.350 0.000 0.000 0.266 220 T C 2.076 176.719 174.700 -0.095 0.000 1.040 220 T CA 1.231 63.309 62.100 -0.037 0.000 1.141 220 T CB -0.169 68.696 68.868 -0.004 0.000 0.868 220 T HN 0.454 nan 8.240 nan 0.000 0.444 221 A N 1.042 123.814 122.820 -0.081 0.000 1.902 221 A HA -0.029 4.291 4.320 0.000 0.000 0.217 221 A C 2.572 179.971 177.584 -0.308 0.000 1.181 221 A CA 1.261 53.227 52.037 -0.118 0.000 0.623 221 A CB -0.976 18.023 19.000 -0.001 0.000 0.818 221 A HN 0.348 nan 8.150 nan 0.000 0.443 222 V N -0.017 119.718 119.914 -0.298 0.000 2.307 222 V HA -0.259 3.861 4.120 0.000 0.000 0.245 222 V C 2.634 178.454 176.094 -0.457 0.000 1.045 222 V CA 2.225 64.262 62.300 -0.438 0.000 1.024 222 V CB -0.831 30.869 31.823 -0.206 0.000 0.651 222 V HN 0.517 nan 8.190 nan 0.000 0.449 223 R N -0.225 120.024 120.500 -0.419 0.000 2.081 223 R HA -0.134 4.206 4.340 0.000 0.000 0.235 223 R C 2.425 178.137 176.300 -0.980 0.000 1.131 223 R CA 1.911 57.588 56.100 -0.706 0.000 0.960 223 R CB -0.763 29.198 30.300 -0.565 0.000 0.856 223 R HN 0.488 nan 8.270 nan 0.000 0.436 224 T N 0.656 114.890 114.554 -0.534 0.000 2.759 224 T HA -0.178 4.173 4.350 0.000 0.000 0.269 224 T C 1.722 176.226 174.700 -0.327 0.000 1.042 224 T CA 1.566 63.486 62.100 -0.302 0.000 1.140 224 T CB -0.193 68.593 68.868 -0.137 0.000 0.864 224 T HN 0.153 nan 8.240 nan 0.000 0.455 225 R N 1.260 121.513 120.500 -0.411 0.000 2.081 225 R HA 0.081 4.421 4.340 0.000 0.000 0.235 225 R C 2.261 178.364 176.300 -0.328 0.000 1.131 225 R CA 1.629 57.491 56.100 -0.396 0.000 0.960 225 R CB -0.560 29.381 30.300 -0.598 0.000 0.856 225 R HN 0.417 nan 8.270 nan 0.000 0.436 226 M N -1.132 118.240 119.600 -0.381 0.000 2.175 226 M HA -0.116 4.364 4.480 0.000 0.000 0.264 226 M C 1.861 178.091 176.300 -0.117 0.000 1.063 226 M CA 1.628 56.770 55.300 -0.264 0.000 1.119 226 M CB -0.396 32.016 32.600 -0.314 0.000 1.377 226 M HN 0.188 nan 8.290 nan 0.000 0.415 227 Y N 0.652 120.870 120.300 -0.137 0.000 2.163 227 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 227 Y C 2.349 178.172 175.900 -0.128 0.000 1.136 227 Y CA 0.172 58.205 58.100 -0.113 0.000 1.147 227 Y CB -0.379 38.019 38.460 -0.104 0.000 0.987 227 Y HN 0.249 nan 8.280 nan 0.000 0.509 228 D N 0.642 121.010 120.400 -0.054 0.000 2.133 228 D HA -0.193 4.447 4.640 0.000 0.000 0.195 228 D C 2.040 178.251 176.300 -0.147 0.000 0.997 228 D CA 1.418 55.279 54.000 -0.232 0.000 0.840 228 D CB -0.290 40.126 40.800 -0.639 0.000 0.947 228 D HN 0.384 nan 8.370 nan 0.000 0.452 229 I N 0.470 120.986 120.570 -0.090 0.000 2.252 229 I HA -0.211 3.959 4.170 0.000 0.000 0.245 229 I C 2.450 178.599 176.117 0.053 0.000 1.102 229 I CA 0.514 61.830 61.300 0.028 0.000 1.385 229 I CB -0.110 37.899 38.000 0.016 0.000 1.064 229 I HN -0.123 nan 8.210 nan 0.000 0.414 230 V N 1.156 121.098 119.914 0.048 0.000 2.407 230 V HA -0.304 3.817 4.120 0.000 0.000 0.248 230 V C 1.932 178.062 176.094 0.059 0.000 1.055 230 V CA 2.171 64.511 62.300 0.067 0.000 1.049 230 V CB -1.025 30.842 31.823 0.074 0.000 0.662 230 V HN 0.493 nan 8.190 nan 0.000 0.455 231 N N -0.308 118.415 118.700 0.039 0.000 2.223 231 N HA -0.141 4.599 4.740 0.000 0.000 0.185 231 N C 1.631 177.143 175.510 0.004 0.000 1.016 231 N CA 1.212 54.276 53.050 0.023 0.000 0.863 231 N CB -0.051 38.442 38.487 0.009 0.000 0.983 231 N HN 0.343 nan 8.380 nan 0.000 0.429 232 V N 0.867 120.781 119.914 0.001 0.000 2.725 232 V HA -0.040 4.080 4.120 0.000 0.000 0.247 232 V C 1.948 177.975 176.094 -0.112 0.000 1.058 232 V CA 0.881 63.114 62.300 -0.113 0.000 1.080 232 V CB -0.138 31.648 31.823 -0.061 0.000 0.713 232 V HN 0.267 nan 8.190 nan 0.000 0.465 233 I N 0.210 120.796 120.570 0.026 0.000 2.252 233 I HA -0.202 3.968 4.170 0.000 0.000 0.245 233 I C 2.535 178.761 176.117 0.181 0.000 1.102 233 I CA 1.619 62.993 61.300 0.124 0.000 1.385 233 I CB -0.510 37.606 38.000 0.195 0.000 1.064 233 I HN 0.316 nan 8.210 nan 0.000 0.414 234 T N 1.893 116.537 114.554 0.150 0.000 2.652 234 T HA -0.103 4.247 4.350 0.000 0.000 0.267 234 T C -0.475 174.339 174.700 0.189 0.000 1.039 234 T CA 1.663 63.879 62.100 0.193 0.000 1.153 234 T CB -1.488 67.490 68.868 0.184 0.000 0.863 234 T HN 0.321 nan 8.240 nan 0.000 0.428 235 P HA 0.064 nan 4.420 nan 0.000 0.221 235 P C 1.521 178.832 177.300 0.019 0.000 1.150 235 P CA 0.892 64.079 63.100 0.144 0.000 0.800 235 P CB -0.249 31.525 31.700 0.124 0.000 0.787 236 I N -1.857 118.689 120.570 -0.040 0.000 2.315 236 I HA -0.231 3.939 4.170 0.000 0.000 0.248 236 I C 2.298 178.345 176.117 -0.118 0.000 1.117 236 I CA 1.594 62.816 61.300 -0.129 0.000 1.404 236 I CB -0.555 37.314 38.000 -0.218 0.000 1.071 236 I HN -0.115 nan 8.210 nan 0.000 0.419 237 Y N -0.948 119.402 120.300 0.084 0.000 2.490 237 Y HA -0.067 4.483 4.550 0.000 0.000 0.285 237 Y C 2.521 178.377 175.900 -0.074 0.000 1.117 237 Y CA 0.709 58.851 58.100 0.070 0.000 1.262 237 Y CB -0.427 38.069 38.460 0.060 0.000 1.043 237 Y HN 0.198 nan 8.280 nan 0.000 0.553 238 H N 0.659 119.649 119.070 -0.134 0.000 2.456 238 H HA -0.078 4.479 4.556 0.000 0.000 0.296 238 H C 1.618 176.754 175.328 -0.320 0.000 1.079 238 H CA 1.084 56.876 56.048 -0.426 0.000 1.322 238 H CB 0.386 29.608 29.762 -0.901 0.000 1.388 238 H HN 0.310 nan 8.280 nan 0.000 0.538 239 R N -0.453 119.939 120.500 -0.180 0.000 2.189 239 R HA -0.030 4.310 4.340 0.000 0.000 0.223 239 R C 1.331 177.558 176.300 -0.121 0.000 1.092 239 R CA 0.581 56.600 56.100 -0.135 0.000 0.989 239 R CB 0.191 30.474 30.300 -0.028 0.000 0.876 239 R HN 0.270 nan 8.270 nan 0.000 0.457 240 M N 0.712 120.253 119.600 -0.099 0.000 2.551 240 M HA 0.062 4.542 4.480 0.000 0.000 0.252 240 M C 0.112 176.354 176.300 -0.096 0.000 1.219 240 M CA 0.073 55.330 55.300 -0.072 0.000 0.978 240 M CB -0.480 32.072 32.600 -0.080 0.000 1.533 240 M HN 0.087 nan 8.290 nan 0.000 0.474 241 N N 1.366 119.916 118.700 -0.249 0.000 2.753 241 N HA -0.188 4.552 4.740 0.000 0.000 0.251 241 N C -0.933 174.432 175.510 -0.242 0.000 1.097 241 N CA 0.619 53.494 53.050 -0.292 0.000 0.786 241 N CB -1.153 37.253 38.487 -0.136 0.000 1.137 241 N HN 0.525 nan 8.380 nan 0.000 0.566 242 I N 0.820 121.259 120.570 -0.219 0.000 2.378 242 I HA 0.202 4.372 4.170 0.000 0.000 0.291 242 I C -0.259 175.758 176.117 -0.167 0.000 0.992 242 I CA -0.810 60.430 61.300 -0.101 0.000 1.154 242 I CB 1.072 39.089 38.000 0.029 0.000 1.315 242 I HN 0.130 nan 8.210 nan 0.000 0.448 243 H N 4.945 124.008 119.070 -0.011 0.000 2.641 243 H HA 0.328 4.884 4.556 0.000 0.000 0.295 243 H C -0.426 174.970 175.328 0.114 0.000 1.070 243 H CA -0.474 55.654 56.048 0.133 0.000 1.257 243 H CB 0.992 30.871 29.762 0.196 0.000 1.393 243 H HN 0.200 nan 8.280 nan 0.000 0.464 244 V N 2.488 122.500 119.914 0.162 0.000 2.614 244 V HA 0.489 4.610 4.120 0.000 0.000 0.291 244 V C 0.447 176.548 176.094 0.011 0.000 1.049 244 V CA -0.186 62.159 62.300 0.075 0.000 1.038 244 V CB 0.777 32.645 31.823 0.075 0.000 0.980 244 V HN 0.934 nan 8.190 nan 0.000 0.481 245 A N 5.319 128.103 122.820 -0.060 0.000 2.402 245 A HA 0.676 4.996 4.320 0.000 0.000 0.291 245 A C -1.023 176.495 177.584 -0.110 0.000 1.051 245 A CA -0.616 51.300 52.037 -0.201 0.000 0.716 245 A CB 1.169 19.898 19.000 -0.453 0.000 1.223 245 A HN 0.787 nan 8.150 nan 0.000 0.425 246 L N 4.334 125.499 121.223 -0.096 0.000 2.407 246 L HA 0.357 4.698 4.340 0.000 0.000 0.282 246 L C 0.992 177.801 176.870 -0.101 0.000 1.110 246 L CA 0.425 55.221 54.840 -0.074 0.000 0.863 246 L CB 0.949 42.978 42.059 -0.049 0.000 1.207 246 L HN 0.826 nan 8.230 nan 0.000 0.454 247 V N 1.915 121.779 119.914 -0.083 0.000 3.621 247 V HA 0.658 4.778 4.120 0.000 0.000 0.285 247 V C 0.648 176.653 176.094 -0.148 0.000 1.346 247 V CA 0.480 62.744 62.300 -0.061 0.000 1.104 247 V CB -0.393 31.450 31.823 0.034 0.000 0.913 247 V HN 0.759 nan 8.190 nan 0.000 0.432 248 G N 0.382 108.920 108.800 -0.438 0.000 2.755 248 G HA2 0.598 4.558 3.960 0.000 0.000 0.297 248 G HA3 0.598 4.558 3.960 0.000 0.000 0.297 248 G C -2.297 171.792 174.900 -1.351 0.000 1.441 248 G CA -0.568 43.851 45.100 -1.136 0.000 0.964 248 G HN 0.304 nan 8.290 nan 0.000 0.540 249 L N 0.756 121.433 121.223 -0.910 0.000 2.482 249 L HA 0.759 5.099 4.340 0.000 0.000 0.269 249 L C -0.808 175.963 176.870 -0.165 0.000 0.967 249 L CA -0.792 53.779 54.840 -0.449 0.000 0.851 249 L CB 1.990 43.933 42.059 -0.193 0.000 1.242 249 L HN 0.677 nan 8.230 nan 0.000 0.404 250 E N 5.141 125.351 120.200 0.016 0.000 2.241 250 E HA 0.554 4.904 4.350 0.000 0.000 0.263 250 E C -1.492 175.076 176.600 -0.052 0.000 0.882 250 E CA -0.502 55.986 56.400 0.146 0.000 0.769 250 E CB 1.475 31.449 29.700 0.456 0.000 1.185 250 E HN 0.650 nan 8.360 nan 0.000 0.415 251 I N 4.099 124.661 120.570 -0.014 0.000 2.354 251 I HA 0.221 4.391 4.170 0.000 0.000 0.286 251 I C -0.394 175.779 176.117 0.093 0.000 1.007 251 I CA -0.836 60.429 61.300 -0.059 0.000 1.167 251 I CB 0.798 38.779 38.000 -0.033 0.000 1.320 251 I HN 0.520 nan 8.210 nan 0.000 0.458 252 W N 5.630 126.931 121.300 0.001 0.000 1.319 252 W HA 0.069 4.730 4.660 0.000 0.000 0.506 252 W C 1.563 178.084 176.519 0.002 0.000 0.626 252 W CA -0.592 56.752 57.345 -0.002 0.000 2.268 252 W CB -0.877 28.582 29.460 -0.003 0.000 1.536 252 W HN 0.598 nan 8.180 nan 0.000 0.199 253 S N -1.374 114.326 115.700 0.001 0.000 2.607 253 S HA -0.119 4.351 4.470 0.000 0.000 0.224 253 S C 1.271 175.784 174.600 -0.144 0.000 0.969 253 S CA 0.901 58.800 58.200 -0.501 0.000 0.927 253 S CB 0.031 62.633 63.200 -0.997 0.000 0.772 253 S HN 0.374 nan 8.310 nan 0.000 0.533 254 N N 0.457 119.182 118.700 0.041 0.000 2.742 254 N HA 0.213 4.953 4.740 0.000 0.000 0.233 254 N C -0.518 174.876 175.510 -0.193 0.000 1.033 254 N CA 0.900 53.937 53.050 -0.021 0.000 0.993 254 N CB 1.069 39.533 38.487 -0.039 0.000 1.544 254 N HN 0.266 nan 8.380 nan 0.000 0.459 255 T N 0.188 114.644 114.554 -0.164 0.000 2.942 255 T HA 0.232 4.582 4.350 0.000 0.000 0.327 255 T C -2.036 172.507 174.700 -0.262 0.000 1.360 255 T CA -0.754 61.177 62.100 -0.282 0.000 1.055 255 T CB 1.699 70.412 68.868 -0.258 0.000 1.261 255 T HN -0.040 nan 8.240 nan 0.000 0.485 256 D N 1.836 122.088 120.400 -0.247 0.000 2.414 256 D HA 0.173 4.813 4.640 0.000 0.000 0.242 256 D C 0.967 176.755 176.300 -0.853 0.000 1.129 256 D CA -0.275 53.471 54.000 -0.422 0.000 0.885 256 D CB 0.932 41.666 40.800 -0.110 0.000 1.198 256 D HN 0.265 nan 8.370 nan 0.000 0.437 257 K N 1.138 120.480 120.400 -1.763 0.000 2.418 257 K HA 0.143 4.463 4.320 0.000 0.000 0.195 257 K C 0.818 176.995 176.600 -0.705 0.000 1.035 257 K CA 0.283 55.844 56.287 -1.210 0.000 1.003 257 K CB -0.001 31.587 32.500 -1.520 0.000 0.793 257 K HN 0.561 nan 8.250 nan 0.000 0.494 258 I N -3.463 116.741 120.570 -0.610 0.000 3.191 258 I HA 0.409 4.579 4.170 0.000 0.000 0.313 258 I C -0.717 175.343 176.117 -0.095 0.000 1.193 258 I CA -1.309 59.874 61.300 -0.196 0.000 0.968 258 I CB 1.774 39.767 38.000 -0.011 0.000 1.262 258 I HN -0.307 nan 8.210 nan 0.000 0.456 259 I N 3.719 124.286 120.570 -0.006 0.000 2.278 259 I HA 0.183 4.353 4.170 0.000 0.000 0.296 259 I C -0.250 175.914 176.117 0.080 0.000 1.121 259 I CA -0.684 60.630 61.300 0.024 0.000 1.267 259 I CB 0.907 38.922 38.000 0.025 0.000 1.447 259 I HN 0.278 nan 8.210 nan 0.000 0.509 260 V N 7.175 127.151 119.914 0.104 0.000 2.450 260 V HA 0.019 4.139 4.120 0.000 0.000 0.281 260 V C 0.313 176.485 176.094 0.129 0.000 1.019 260 V CA 0.071 62.459 62.300 0.146 0.000 1.062 260 V CB 0.072 31.990 31.823 0.159 0.000 0.979 260 V HN 0.716 nan 8.190 nan 0.000 0.477 261 Q N 2.500 122.393 119.800 0.155 0.000 2.399 261 Q HA 0.372 4.712 4.340 0.000 0.000 0.276 261 Q C 1.076 177.198 176.000 0.203 0.000 1.098 261 Q CA -0.314 55.572 55.803 0.140 0.000 0.827 261 Q CB 1.821 30.624 28.738 0.109 0.000 1.386 261 Q HN 0.763 nan 8.270 nan 0.000 0.443 262 S N -0.490 115.307 115.700 0.162 0.000 2.469 262 S HA -0.099 4.371 4.470 0.000 0.000 0.238 262 S C 1.047 175.797 174.600 0.249 0.000 0.998 262 S CA 0.510 58.833 58.200 0.204 0.000 0.957 262 S CB -0.002 63.267 63.200 0.115 0.000 0.764 262 S HN 0.445 nan 8.310 nan 0.000 0.514 263 S N 0.846 116.641 115.700 0.157 0.000 2.448 263 S HA 0.636 5.106 4.470 0.000 0.000 0.279 263 S C 1.180 175.784 174.600 0.007 0.000 1.195 263 S CA -0.202 58.046 58.200 0.080 0.000 1.051 263 S CB 0.855 64.085 63.200 0.051 0.000 0.948 263 S HN 0.483 nan 8.310 nan 0.000 0.493 264 A N 4.899 127.619 122.820 -0.167 0.000 1.877 264 A HA -0.068 4.252 4.320 0.000 0.000 0.216 264 A C 1.861 179.275 177.584 -0.283 0.000 1.186 264 A CA 1.665 53.381 52.037 -0.535 0.000 0.620 264 A CB -0.733 17.827 19.000 -0.733 0.000 0.822 264 A HN 0.881 nan 8.150 nan 0.000 0.443 265 D N -0.052 120.252 120.400 -0.160 0.000 2.116 265 D HA -0.144 4.496 4.640 0.000 0.000 0.193 265 D C 2.033 178.321 176.300 -0.019 0.000 0.998 265 D CA 1.769 55.716 54.000 -0.087 0.000 0.836 265 D CB -0.481 40.293 40.800 -0.042 0.000 0.951 265 D HN 0.247 nan 8.370 nan 0.000 0.449 266 V N 1.107 121.025 119.914 0.007 0.000 2.427 266 V HA -0.172 3.949 4.120 0.000 0.000 0.248 266 V C 2.515 178.659 176.094 0.084 0.000 1.051 266 V CA 1.682 64.015 62.300 0.056 0.000 1.048 266 V CB -0.605 31.253 31.823 0.059 0.000 0.666 266 V HN 0.206 nan 8.190 nan 0.000 0.456 267 T N 0.395 114.988 114.554 0.064 0.000 2.904 267 T HA -0.107 4.243 4.350 0.000 0.000 0.267 267 T C 1.839 176.630 174.700 0.152 0.000 1.059 267 T CA 1.417 63.588 62.100 0.119 0.000 1.137 267 T CB -0.199 68.755 68.868 0.143 0.000 0.879 267 T HN 0.295 nan 8.240 nan 0.000 0.467 268 L N 1.979 123.241 121.223 0.064 0.000 2.005 268 L HA -0.036 4.304 4.340 0.000 0.000 0.207 268 L C 2.210 179.236 176.870 0.261 0.000 1.072 268 L CA 1.892 56.795 54.840 0.106 0.000 0.744 268 L CB -0.857 41.118 42.059 -0.139 0.000 0.895 268 L HN 0.172 nan 8.230 nan 0.000 0.433 269 D N -0.476 120.061 120.400 0.229 0.000 2.133 269 D HA -0.250 4.390 4.640 0.000 0.000 0.195 269 D C 2.118 178.576 176.300 0.263 0.000 0.997 269 D CA 2.026 56.204 54.000 0.298 0.000 0.840 269 D CB 0.003 40.934 40.800 0.218 0.000 0.947 269 D HN 0.479 nan 8.370 nan 0.000 0.452 270 L N -0.505 120.863 121.223 0.242 0.000 2.072 270 L HA -0.115 4.226 4.340 0.000 0.000 0.205 270 L C 2.602 179.683 176.870 0.352 0.000 1.079 270 L CA 0.626 55.613 54.840 0.245 0.000 0.752 270 L CB -0.536 41.645 42.059 0.203 0.000 0.906 270 L HN 0.047 nan 8.230 nan 0.000 0.436 271 F N 1.127 121.222 119.950 0.242 0.000 2.113 271 F HA -0.167 4.360 4.527 0.000 0.000 0.297 271 F C 2.458 178.484 175.800 0.376 0.000 1.103 271 F CA 1.139 59.332 58.000 0.322 0.000 1.248 271 F CB -0.381 38.771 39.000 0.254 0.000 0.999 271 F HN -0.021 nan 8.300 nan 0.000 0.475 272 A N 0.351 123.327 122.820 0.260 0.000 1.940 272 A HA -0.214 4.106 4.320 0.000 0.000 0.219 272 A C 2.268 179.856 177.584 0.006 0.000 1.176 272 A CA 1.904 54.006 52.037 0.109 0.000 0.631 272 A CB -0.683 18.516 19.000 0.333 0.000 0.814 272 A HN 0.479 nan 8.150 nan 0.000 0.446 273 K N -2.007 118.446 120.400 0.089 0.000 2.097 273 K HA -0.170 4.151 4.320 0.000 0.000 0.205 273 K C 1.802 178.436 176.600 0.056 0.000 1.050 273 K CA 1.411 57.722 56.287 0.041 0.000 0.938 273 K CB -0.244 32.305 32.500 0.081 0.000 0.718 273 K HN 0.746 nan 8.250 nan 0.000 0.442 274 W N 2.527 123.797 121.300 -0.050 0.000 2.388 274 W HA -0.113 4.547 4.660 0.000 0.000 0.294 274 W C 2.130 178.577 176.519 -0.120 0.000 1.212 274 W CA 1.139 58.457 57.345 -0.045 0.000 1.271 274 W CB 0.038 29.530 29.460 0.054 0.000 1.126 274 W HN -0.105 nan 8.180 nan 0.000 0.535 275 R N 0.548 120.932 120.500 -0.193 0.000 2.066 275 R HA -0.117 4.224 4.340 0.000 0.000 0.232 275 R C 2.103 178.185 176.300 -0.363 0.000 1.131 275 R CA 1.774 57.614 56.100 -0.433 0.000 0.955 275 R CB -0.857 29.244 30.300 -0.333 0.000 0.851 275 R HN 0.163 nan 8.270 nan 0.000 0.432 276 A N -0.548 122.123 122.820 -0.249 0.000 2.239 276 A HA -0.023 4.297 4.320 0.000 0.000 0.209 276 A C 1.427 178.883 177.584 -0.214 0.000 1.171 276 A CA 1.426 53.331 52.037 -0.220 0.000 0.768 276 A CB -0.051 18.828 19.000 -0.203 0.000 0.790 276 A HN 0.457 nan 8.150 nan 0.000 0.478 277 T N -2.191 112.207 114.554 -0.261 0.000 3.125 277 T HA 0.060 4.410 4.350 0.000 0.000 0.252 277 T C 1.308 175.825 174.700 -0.305 0.000 0.981 277 T CA 0.830 62.794 62.100 -0.227 0.000 1.069 277 T CB 0.055 68.835 68.868 -0.146 0.000 1.091 277 T HN 0.484 nan 8.240 nan 0.000 0.460 278 D N -0.162 119.916 120.400 -0.536 0.000 2.423 278 D HA 0.183 4.823 4.640 0.000 0.000 0.212 278 D C 1.628 177.526 176.300 -0.670 0.000 1.060 278 D CA 0.161 53.810 54.000 -0.585 0.000 0.872 278 D CB 0.235 40.632 40.800 -0.672 0.000 1.012 278 D HN 0.081 nan 8.370 nan 0.000 0.503 279 L N 0.033 120.721 121.223 -0.890 0.000 2.221 279 L HA 0.311 4.651 4.340 0.000 0.000 0.202 279 L C 1.774 178.432 176.870 -0.353 0.000 1.074 279 L CA 0.937 55.340 54.840 -0.728 0.000 0.795 279 L CB -0.274 41.173 42.059 -1.020 0.000 0.960 279 L HN 0.061 nan 8.230 nan 0.000 0.458 280 L N -0.955 120.113 121.223 -0.259 0.000 2.201 280 L HA -0.132 4.208 4.340 0.000 0.000 0.212 280 L C 2.096 178.893 176.870 -0.121 0.000 1.105 280 L CA 0.975 55.732 54.840 -0.138 0.000 0.775 280 L CB -0.351 41.604 42.059 -0.174 0.000 0.913 280 L HN 0.232 nan 8.230 nan 0.000 0.440 281 S N -0.917 114.691 115.700 -0.153 0.000 2.522 281 S HA -0.074 4.396 4.470 0.000 0.000 0.227 281 S C 1.904 176.457 174.600 -0.078 0.000 0.986 281 S CA 0.611 58.746 58.200 -0.109 0.000 0.929 281 S CB 0.012 63.141 63.200 -0.118 0.000 0.769 281 S HN 0.390 nan 8.310 nan 0.000 0.529 282 R N 0.814 121.261 120.500 -0.089 0.000 2.344 282 R HA 0.269 4.609 4.340 0.000 0.000 0.209 282 R C -0.173 176.133 176.300 0.010 0.000 0.886 282 R CA 0.344 56.420 56.100 -0.039 0.000 1.040 282 R CB 0.406 30.678 30.300 -0.047 0.000 1.114 282 R HN 0.068 nan 8.270 nan 0.000 0.547 283 K N -0.326 120.082 120.400 0.013 0.000 2.557 283 K HA 0.195 4.515 4.320 0.000 0.000 0.257 283 K C -1.871 174.827 176.600 0.163 0.000 0.933 283 K CA -0.467 55.885 56.287 0.107 0.000 0.820 283 K CB 2.145 34.762 32.500 0.194 0.000 1.330 283 K HN -0.069 nan 8.250 nan 0.000 0.432 284 S N 3.840 119.632 115.700 0.153 0.000 2.475 284 S HA 0.529 4.999 4.470 0.000 0.000 0.281 284 S C -1.060 173.670 174.600 0.218 0.000 1.198 284 S CA -0.370 57.899 58.200 0.115 0.000 1.063 284 S CB -0.005 63.226 63.200 0.051 0.000 0.972 284 S HN 0.709 nan 8.310 nan 0.000 0.486 285 H N 2.186 121.288 119.070 0.054 0.000 3.017 285 H HA 0.420 4.976 4.556 0.000 0.000 0.346 285 H C -0.901 174.469 175.328 0.071 0.000 1.286 285 H CA -0.794 55.312 56.048 0.096 0.000 1.120 285 H CB 0.400 30.277 29.762 0.191 0.000 1.860 285 H HN 0.457 nan 8.280 nan 0.000 0.542 286 D N -0.028 120.420 120.400 0.081 0.000 2.271 286 D HA -0.011 4.629 4.640 0.000 0.000 0.206 286 D C 0.229 176.571 176.300 0.071 0.000 0.967 286 D CA 0.797 54.816 54.000 0.032 0.000 0.867 286 D CB 0.795 41.650 40.800 0.092 0.000 0.960 286 D HN 0.534 nan 8.370 nan 0.000 0.509 287 N N -0.299 118.544 118.700 0.240 0.000 2.710 287 N HA 0.337 5.077 4.740 0.000 0.000 0.257 287 N C -2.063 173.718 175.510 0.451 0.000 1.140 287 N CA -0.283 52.936 53.050 0.283 0.000 0.953 287 N CB 2.174 40.774 38.487 0.189 0.000 1.664 287 N HN -0.101 nan 8.380 nan 0.000 0.497 288 A N 1.943 125.019 122.820 0.427 0.000 2.401 288 A HA 0.722 5.042 4.320 0.000 0.000 0.310 288 A C -1.237 176.656 177.584 0.516 0.000 1.075 288 A CA -0.498 51.809 52.037 0.450 0.000 0.746 288 A CB 1.730 20.953 19.000 0.370 0.000 1.277 288 A HN 0.551 nan 8.150 nan 0.000 0.425 289 Q N 0.612 120.689 119.800 0.462 0.000 2.347 289 Q HA 0.418 4.758 4.340 0.000 0.000 0.271 289 Q C -1.724 174.309 176.000 0.056 0.000 1.064 289 Q CA -0.717 55.262 55.803 0.294 0.000 0.800 289 Q CB 2.359 31.208 28.738 0.185 0.000 1.304 289 Q HN 0.665 nan 8.270 nan 0.000 0.438 290 L N 3.538 124.526 121.223 -0.391 0.000 2.257 290 L HA 0.388 4.728 4.340 0.000 0.000 0.290 290 L C -1.243 175.451 176.870 -0.294 0.000 1.044 290 L CA -0.568 53.855 54.840 -0.695 0.000 0.810 290 L CB 0.716 41.934 42.059 -1.400 0.000 1.193 290 L HN 0.508 nan 8.230 nan 0.000 0.425 291 L N 5.458 126.546 121.223 -0.224 0.000 2.259 291 L HA 0.529 4.869 4.340 0.000 0.000 0.288 291 L C -0.080 176.707 176.870 -0.139 0.000 1.051 291 L CA 0.497 55.262 54.840 -0.125 0.000 0.824 291 L CB 0.904 42.901 42.059 -0.103 0.000 1.206 291 L HN 0.783 nan 8.230 nan 0.000 0.429 292 T N 2.302 116.792 114.554 -0.107 0.000 2.888 292 T HA 0.577 4.927 4.350 0.000 0.000 0.284 292 T C 0.984 175.608 174.700 -0.126 0.000 1.017 292 T CA -0.038 61.997 62.100 -0.110 0.000 1.022 292 T CB 1.493 70.301 68.868 -0.101 0.000 1.013 292 T HN 0.695 nan 8.240 nan 0.000 0.465 293 G N 3.143 111.893 108.800 -0.084 0.000 2.985 293 G HA2 0.195 4.155 3.960 0.000 0.000 0.209 293 G HA3 0.195 4.155 3.960 0.000 0.000 0.209 293 G C 0.661 175.482 174.900 -0.132 0.000 1.165 293 G CA -0.209 44.840 45.100 -0.085 0.000 0.776 293 G HN 0.732 nan 8.290 nan 0.000 0.541 294 I N 0.360 120.824 120.570 -0.176 0.000 3.004 294 I HA 0.199 4.369 4.170 0.000 0.000 0.287 294 I C -0.187 175.727 176.117 -0.339 0.000 1.144 294 I CA -0.730 60.455 61.300 -0.192 0.000 1.353 294 I CB 1.100 39.019 38.000 -0.136 0.000 1.417 294 I HN 0.060 nan 8.210 nan 0.000 0.602 295 N N 3.720 122.285 118.700 -0.226 0.000 2.425 295 N HA 0.312 5.052 4.740 0.000 0.000 0.268 295 N C -1.362 174.074 175.510 -0.124 0.000 0.991 295 N CA -0.409 52.516 53.050 -0.207 0.000 0.931 295 N CB 0.567 39.006 38.487 -0.079 0.000 1.130 295 N HN 0.208 nan 8.380 nan 0.000 0.493 296 F N 1.696 121.654 119.950 0.013 0.000 2.412 296 F HA 0.279 4.806 4.527 0.000 0.000 0.348 296 F C 1.220 177.023 175.800 0.005 0.000 1.102 296 F CA -0.725 57.280 58.000 0.010 0.000 1.196 296 F CB 0.173 39.177 39.000 0.007 0.000 1.144 296 F HN 0.430 nan 8.300 nan 0.000 0.541 297 N N 1.452 120.282 118.700 0.216 0.000 2.353 297 N HA 0.337 5.077 4.740 0.000 0.000 0.248 297 N C 0.486 176.052 175.510 0.094 0.000 1.240 297 N CA 0.901 54.019 53.050 0.113 0.000 0.862 297 N CB 0.337 38.873 38.487 0.082 0.000 1.086 297 N HN 0.906 nan 8.380 nan 0.000 0.453 298 G N 1.976 110.812 108.800 0.060 0.000 2.698 298 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 298 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 298 G C -1.762 173.160 174.900 0.036 0.000 1.345 298 G CA -0.494 44.631 45.100 0.041 0.000 0.871 298 G HN 0.503 nan 8.290 nan 0.000 0.540 299 P HA 0.114 nan 4.420 nan 0.000 0.240 299 P C 1.178 178.465 177.300 -0.022 0.000 1.190 299 P CA 1.503 64.597 63.100 -0.009 0.000 0.781 299 P CB -0.182 31.505 31.700 -0.021 0.000 0.931 300 T N -1.938 112.624 114.554 0.014 0.000 2.898 300 T HA 0.468 4.818 4.350 0.000 0.000 0.301 300 T C 0.818 175.572 174.700 0.089 0.000 1.049 300 T CA -0.189 61.922 62.100 0.019 0.000 1.095 300 T CB 1.266 70.155 68.868 0.036 0.000 0.976 300 T HN 0.036 nan 8.240 nan 0.000 0.539 301 A N 0.919 123.775 122.820 0.060 0.000 2.610 301 A HA 0.765 5.086 4.320 0.000 0.000 0.291 301 A C 0.717 178.487 177.584 0.311 0.000 1.116 301 A CA 0.008 52.134 52.037 0.148 0.000 0.963 301 A CB -0.202 18.686 19.000 -0.188 0.000 1.220 301 A HN 1.603 nan 8.150 nan 0.000 0.530 302 G N -1.098 107.858 108.800 0.261 0.000 2.338 302 G HA2 0.538 4.498 3.960 0.000 0.000 0.295 302 G HA3 0.538 4.498 3.960 0.000 0.000 0.295 302 G C -2.215 172.702 174.900 0.028 0.000 1.461 302 G CA -0.349 44.867 45.100 0.194 0.000 0.817 302 G HN 0.922 nan 8.290 nan 0.000 0.556 303 L N -0.497 120.720 121.223 -0.010 0.000 2.556 303 L HA 0.914 5.254 4.340 0.000 0.000 0.257 303 L C -0.055 176.784 176.870 -0.051 0.000 0.955 303 L CA 0.676 55.476 54.840 -0.067 0.000 0.850 303 L CB 2.207 44.123 42.059 -0.238 0.000 1.398 303 L HN 1.814 nan 8.230 nan 0.000 0.412 304 G N 1.136 109.882 108.800 -0.091 0.000 2.673 304 G HA2 0.462 4.422 3.960 0.000 0.000 0.292 304 G HA3 0.462 4.422 3.960 0.000 0.000 0.292 304 G C -2.191 172.607 174.900 -0.170 0.000 1.450 304 G CA -0.553 44.495 45.100 -0.086 0.000 0.837 304 G HN 0.330 nan 8.290 nan 0.000 0.505 305 Y N 0.182 120.527 120.300 0.074 0.000 2.359 305 Y HA 0.370 4.920 4.550 0.000 0.000 0.334 305 Y C 0.806 176.688 175.900 -0.030 0.000 1.058 305 Y CA -0.531 57.577 58.100 0.014 0.000 1.244 305 Y CB 1.497 40.023 38.460 0.110 0.000 1.187 305 Y HN 0.435 nan 8.280 nan 0.000 0.510 306 L N 3.834 125.082 121.223 0.043 0.000 2.477 306 L HA 0.344 4.684 4.340 0.000 0.000 0.272 306 L C 1.088 177.922 176.870 -0.060 0.000 1.157 306 L CA 0.673 55.485 54.840 -0.047 0.000 0.889 306 L CB -0.174 41.822 42.059 -0.105 0.000 1.158 306 L HN 0.890 nan 8.230 nan 0.000 0.473 307 G N 3.237 111.917 108.800 -0.199 0.000 2.203 307 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 307 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 307 G C 0.735 175.671 174.900 0.060 0.000 1.012 307 G CA 0.361 45.242 45.100 -0.365 0.000 0.749 307 G HN 1.291 nan 8.290 nan 0.000 0.512 308 G N -0.628 108.239 108.800 0.112 0.000 3.314 308 G HA2 0.402 4.362 3.960 0.000 0.000 0.238 308 G HA3 0.402 4.362 3.960 0.000 0.000 0.238 308 G C 0.609 175.632 174.900 0.204 0.000 1.184 308 G CA 0.150 45.374 45.100 0.207 0.000 0.806 308 G HN 0.849 nan 8.290 nan 0.000 0.536 309 I N 0.015 120.705 120.570 0.200 0.000 2.683 309 I HA 0.179 4.349 4.170 0.000 0.000 0.286 309 I C 1.205 177.425 176.117 0.172 0.000 1.175 309 I CA 0.206 61.620 61.300 0.190 0.000 1.429 309 I CB 0.224 38.355 38.000 0.218 0.000 1.371 309 I HN 0.278 nan 8.210 nan 0.000 0.569 310 c N 3.058 121.724 118.600 0.111 0.000 5.824 310 c HA -0.219 4.351 4.570 0.000 0.000 0.298 310 c C 1.003 175.107 174.090 0.023 0.000 2.179 310 c CA 0.457 56.822 56.329 0.059 0.000 1.933 310 c CB -2.981 39.576 42.510 0.079 0.000 2.949 310 c HN 0.976 nan 8.230 nan 0.000 0.415 311 N N 1.600 120.333 118.700 0.056 0.000 2.447 311 N HA 0.085 4.825 4.740 0.000 0.000 0.263 311 N C 1.232 176.706 175.510 -0.059 0.000 1.226 311 N CA 1.247 54.311 53.050 0.023 0.000 0.906 311 N CB 1.281 39.829 38.487 0.102 0.000 1.060 311 N HN 0.746 nan 8.380 nan 0.000 0.468 312 T N 1.367 115.857 114.554 -0.108 0.000 3.007 312 T HA -0.077 4.273 4.350 0.000 0.000 0.270 312 T C 1.750 176.311 174.700 -0.232 0.000 1.107 312 T CA 0.798 62.800 62.100 -0.163 0.000 1.118 312 T CB 0.107 68.885 68.868 -0.150 0.000 0.889 312 T HN 0.422 nan 8.240 nan 0.000 0.506 313 M N 0.034 119.433 119.600 -0.335 0.000 2.556 313 M HA 0.269 4.749 4.480 0.000 0.000 0.259 313 M C 0.887 176.710 176.300 -0.794 0.000 1.175 313 M CA 0.995 55.893 55.300 -0.671 0.000 1.202 313 M CB -0.652 31.287 32.600 -1.102 0.000 1.298 313 M HN 0.285 nan 8.290 nan 0.000 0.492 314 Y N -0.515 119.687 120.300 -0.165 0.000 2.607 314 Y HA 0.328 4.878 4.550 0.000 0.000 0.266 314 Y C 1.072 177.037 175.900 0.108 0.000 1.178 314 Y CA -0.444 57.544 58.100 -0.187 0.000 1.226 314 Y CB -0.008 38.183 38.460 -0.448 0.000 1.144 314 Y HN 0.019 nan 8.280 nan 0.000 0.528 315 S N 1.570 117.367 115.700 0.161 0.000 3.940 315 S HA 0.734 5.204 4.470 0.000 0.000 0.210 315 S C -0.050 174.696 174.600 0.243 0.000 1.419 315 S CA -0.083 58.231 58.200 0.191 0.000 0.912 315 S CB -0.962 62.299 63.200 0.101 0.000 1.489 315 S HN 0.385 nan 8.310 nan 0.000 0.469 316 A N 1.512 124.546 122.820 0.357 0.000 2.602 316 A HA 0.937 5.257 4.320 0.000 0.000 0.290 316 A C -0.178 177.632 177.584 0.376 0.000 1.114 316 A CA -0.409 51.870 52.037 0.404 0.000 0.683 316 A CB 1.176 20.429 19.000 0.422 0.000 1.281 316 A HN 0.829 nan 8.150 nan 0.000 0.416 317 G N -0.753 108.275 108.800 0.380 0.000 2.677 317 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 317 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 317 G C -1.172 173.832 174.900 0.173 0.000 1.435 317 G CA -0.010 45.226 45.100 0.227 0.000 0.826 317 G HN 1.632 nan 8.290 nan 0.000 0.491 318 I N -1.763 118.854 120.570 0.077 0.000 2.608 318 I HA 0.868 5.038 4.170 0.000 0.000 0.295 318 I C -1.071 175.141 176.117 0.159 0.000 1.049 318 I CA -1.376 59.941 61.300 0.029 0.000 1.063 318 I CB 2.298 40.303 38.000 0.009 0.000 1.248 318 I HN 0.276 nan 8.210 nan 0.000 0.424 319 V N 4.196 124.216 119.914 0.177 0.000 2.638 319 V HA 0.365 4.485 4.120 0.000 0.000 0.306 319 V C -0.394 175.806 176.094 0.176 0.000 1.052 319 V CA -0.494 61.942 62.300 0.227 0.000 0.885 319 V CB 1.777 33.692 31.823 0.154 0.000 0.999 319 V HN 0.885 nan 8.190 nan 0.000 0.424 320 Q N 1.827 121.741 119.800 0.190 0.000 2.267 320 Q HA 0.234 4.574 4.340 0.000 0.000 0.255 320 Q C -0.352 175.676 176.000 0.046 0.000 0.923 320 Q CA -0.434 55.342 55.803 -0.046 0.000 0.925 320 Q CB 1.073 29.712 28.738 -0.165 0.000 1.195 320 Q HN 0.817 nan 8.270 nan 0.000 0.417 321 D N 2.046 122.424 120.400 -0.038 0.000 2.885 321 D HA -0.023 4.617 4.640 0.000 0.000 0.234 321 D C 0.875 177.119 176.300 -0.094 0.000 1.129 321 D CA 0.114 54.082 54.000 -0.052 0.000 0.991 321 D CB -0.187 40.611 40.800 -0.002 0.000 1.137 321 D HN 0.649 nan 8.370 nan 0.000 0.459 322 H N -1.262 117.777 119.070 -0.053 0.000 2.543 322 H HA 0.078 4.634 4.556 0.000 0.000 0.286 322 H C 0.222 175.518 175.328 -0.054 0.000 1.037 322 H CA 0.454 56.465 56.048 -0.061 0.000 1.250 322 H CB 0.092 29.825 29.762 -0.049 0.000 1.373 322 H HN 0.052 nan 8.280 nan 0.000 0.580 323 S N -1.098 114.311 115.700 -0.485 0.000 2.564 323 S HA 0.243 4.713 4.470 0.000 0.000 0.274 323 S C 0.572 175.052 174.600 -0.199 0.000 1.124 323 S CA -0.935 57.086 58.200 -0.298 0.000 0.869 323 S CB 1.844 64.816 63.200 -0.381 0.000 1.105 323 S HN 0.358 nan 8.310 nan 0.000 0.472 324 K N 1.817 122.144 120.400 -0.122 0.000 2.217 324 K HA 0.122 4.442 4.320 0.000 0.000 0.202 324 K C 0.305 176.868 176.600 -0.063 0.000 1.051 324 K CA 0.748 56.994 56.287 -0.069 0.000 0.952 324 K CB -0.076 32.391 32.500 -0.055 0.000 0.736 324 K HN 0.619 nan 8.250 nan 0.000 0.453 325 I N 3.581 124.067 120.570 -0.141 0.000 2.389 325 I HA -0.031 4.139 4.170 0.000 0.000 0.295 325 I C 1.017 176.986 176.117 -0.247 0.000 1.117 325 I CA 0.278 61.448 61.300 -0.217 0.000 1.317 325 I CB -0.287 37.512 38.000 -0.335 0.000 1.431 325 I HN 0.305 nan 8.210 nan 0.000 0.521 326 H N 6.253 125.281 119.070 -0.070 0.000 2.489 326 H HA -0.186 4.370 4.556 0.000 0.000 0.295 326 H C 1.918 177.246 175.328 0.001 0.000 1.082 326 H CA 2.044 58.066 56.048 -0.043 0.000 1.295 326 H CB -0.568 29.194 29.762 -0.000 0.000 1.380 326 H HN 0.703 nan 8.280 nan 0.000 0.548 327 H N 0.323 119.245 119.070 -0.246 0.000 2.495 327 H HA 0.000 4.557 4.556 0.000 0.000 0.287 327 H C 1.745 177.147 175.328 0.124 0.000 1.033 327 H CA 0.975 57.039 56.048 0.026 0.000 1.307 327 H CB -0.230 29.565 29.762 0.054 0.000 1.401 327 H HN 0.443 nan 8.280 nan 0.000 0.555 328 L N 0.803 121.795 121.223 -0.384 0.000 2.109 328 L HA -0.095 4.245 4.340 0.000 0.000 0.207 328 L C 2.775 179.649 176.870 0.007 0.000 1.086 328 L CA 0.544 55.277 54.840 -0.178 0.000 0.760 328 L CB -0.109 41.796 42.059 -0.257 0.000 0.910 328 L HN 0.123 nan 8.230 nan 0.000 0.437 329 V N 0.097 119.954 119.914 -0.094 0.000 2.358 329 V HA -0.255 3.865 4.120 0.000 0.000 0.246 329 V C 2.755 178.912 176.094 0.106 0.000 1.047 329 V CA 1.691 63.972 62.300 -0.031 0.000 1.035 329 V CB -0.855 30.916 31.823 -0.086 0.000 0.658 329 V HN 0.462 nan 8.190 nan 0.000 0.452 330 A N 0.036 122.933 122.820 0.128 0.000 1.902 330 A HA -0.183 4.137 4.320 0.000 0.000 0.217 330 A C 2.189 179.880 177.584 0.179 0.000 1.181 330 A CA 1.916 54.048 52.037 0.158 0.000 0.623 330 A CB -0.552 18.552 19.000 0.173 0.000 0.818 330 A HN 0.511 nan 8.150 nan 0.000 0.443 331 I N -0.371 120.322 120.570 0.205 0.000 2.286 331 I HA -0.274 3.896 4.170 0.000 0.000 0.248 331 I C 2.947 179.167 176.117 0.171 0.000 1.115 331 I CA 0.945 62.358 61.300 0.188 0.000 1.392 331 I CB -0.330 37.785 38.000 0.193 0.000 1.065 331 I HN 0.376 nan 8.210 nan 0.000 0.418 332 A N 0.499 123.427 122.820 0.180 0.000 1.902 332 A HA -0.263 4.057 4.320 0.000 0.000 0.217 332 A C 2.400 180.125 177.584 0.234 0.000 1.181 332 A CA 1.806 53.950 52.037 0.180 0.000 0.623 332 A CB -0.602 18.534 19.000 0.227 0.000 0.818 332 A HN 0.433 nan 8.150 nan 0.000 0.443 333 M N -0.456 119.273 119.600 0.214 0.000 2.132 333 M HA -0.092 4.388 4.480 0.000 0.000 0.263 333 M C 2.237 178.697 176.300 0.267 0.000 1.065 333 M CA 1.578 57.008 55.300 0.217 0.000 1.122 333 M CB -0.210 32.495 32.600 0.175 0.000 1.365 333 M HN 0.414 nan 8.290 nan 0.000 0.411 334 A N -1.032 121.958 122.820 0.284 0.000 1.972 334 A HA -0.252 4.069 4.320 0.000 0.000 0.219 334 A C 1.757 179.564 177.584 0.372 0.000 1.169 334 A CA 2.107 54.376 52.037 0.387 0.000 0.635 334 A CB -1.144 17.991 19.000 0.225 0.000 0.810 334 A HN 0.771 nan 8.150 nan 0.000 0.446 335 H N -0.120 119.056 119.070 0.175 0.000 2.321 335 H HA -0.093 4.463 4.556 0.000 0.000 0.300 335 H C 1.992 177.380 175.328 0.099 0.000 1.087 335 H CA 1.941 58.052 56.048 0.105 0.000 1.319 335 H CB 0.116 29.912 29.762 0.056 0.000 1.379 335 H HN 0.392 nan 8.280 nan 0.000 0.501 336 E N 0.301 120.667 120.200 0.275 0.000 2.072 336 E HA -0.162 4.188 4.350 0.000 0.000 0.191 336 E C 2.385 179.106 176.600 0.203 0.000 0.985 336 E CA 1.156 57.713 56.400 0.261 0.000 0.801 336 E CB -0.339 29.518 29.700 0.262 0.000 0.750 336 E HN 0.616 nan 8.360 nan 0.000 0.452 337 M N 0.290 120.018 119.600 0.215 0.000 2.213 337 M HA -0.083 4.397 4.480 0.000 0.000 0.263 337 M C 2.278 178.672 176.300 0.157 0.000 1.062 337 M CA 1.568 56.971 55.300 0.172 0.000 1.105 337 M CB -0.492 32.201 32.600 0.156 0.000 1.385 337 M HN 0.149 nan 8.290 nan 0.000 0.417 338 G N -0.546 108.373 108.800 0.198 0.000 2.421 338 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 338 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 338 G C 1.260 176.126 174.900 -0.057 0.000 1.171 338 G CA 0.790 45.935 45.100 0.076 0.000 0.775 338 G HN 0.395 nan 8.290 nan 0.000 0.543 339 H N 0.758 119.797 119.070 -0.052 0.000 2.319 339 H HA -0.052 4.504 4.556 0.000 0.000 0.299 339 H C 2.602 177.872 175.328 -0.097 0.000 1.092 339 H CA 1.408 57.400 56.048 -0.094 0.000 1.302 339 H CB -0.579 29.142 29.762 -0.068 0.000 1.373 339 H HN 0.432 nan 8.280 nan 0.000 0.497 340 N N 0.359 119.128 118.700 0.115 0.000 2.258 340 N HA -0.131 4.609 4.740 0.000 0.000 0.187 340 N C 1.128 176.608 175.510 -0.050 0.000 1.012 340 N CA 0.401 53.495 53.050 0.073 0.000 0.870 340 N CB -0.037 38.527 38.487 0.128 0.000 0.977 340 N HN 0.199 nan 8.380 nan 0.000 0.434 341 L N -0.365 120.812 121.223 -0.077 0.000 2.629 341 L HA 0.217 4.557 4.340 0.000 0.000 0.230 341 L C 1.044 177.699 176.870 -0.359 0.000 1.151 341 L CA -0.165 54.622 54.840 -0.088 0.000 0.924 341 L CB 0.204 42.283 42.059 0.034 0.000 1.137 341 L HN 0.221 nan 8.230 nan 0.000 0.457 342 G N -0.086 108.326 108.800 -0.646 0.000 2.141 342 G HA2 -0.266 3.695 3.960 0.000 0.000 0.231 342 G HA3 -0.266 3.695 3.960 0.000 0.000 0.231 342 G C 0.145 174.932 174.900 -0.189 0.000 0.984 342 G CA -0.249 44.417 45.100 -0.724 0.000 0.660 342 G HN 0.258 nan 8.290 nan 0.000 0.525 343 M N 1.185 120.723 119.600 -0.102 0.000 2.300 343 M HA 0.423 4.903 4.480 0.000 0.000 0.348 343 M C -0.344 175.976 176.300 0.034 0.000 1.151 343 M CA -0.682 54.594 55.300 -0.041 0.000 1.046 343 M CB 1.103 33.639 32.600 -0.107 0.000 1.647 343 M HN 0.028 nan 8.290 nan 0.000 0.451 344 D N 0.380 120.814 120.400 0.058 0.000 2.478 344 D HA 0.290 4.930 4.640 0.000 0.000 0.263 344 D C -0.395 176.004 176.300 0.164 0.000 1.153 344 D CA -0.323 53.738 54.000 0.101 0.000 1.038 344 D CB 0.608 41.441 40.800 0.055 0.000 1.120 344 D HN 0.568 nan 8.370 nan 0.000 0.564 345 H N 0.106 119.269 119.070 0.155 0.000 2.690 345 H HA 0.063 4.620 4.556 0.000 0.000 0.365 345 H C -0.062 175.324 175.328 0.096 0.000 1.142 345 H CA -0.547 55.585 56.048 0.141 0.000 1.417 345 H CB 0.820 30.691 29.762 0.182 0.000 1.446 345 H HN 0.154 nan 8.280 nan 0.000 0.599 346 D N 2.095 122.621 120.400 0.210 0.000 2.357 346 D HA 0.071 4.711 4.640 0.000 0.000 0.242 346 D C 0.324 176.689 176.300 0.107 0.000 1.153 346 D CA 0.123 54.200 54.000 0.127 0.000 0.918 346 D CB 1.018 41.872 40.800 0.090 0.000 1.181 346 D HN 0.347 nan 8.370 nan 0.000 0.435 347 K N 0.753 121.200 120.400 0.078 0.000 2.267 347 K HA 0.167 4.487 4.320 0.000 0.000 0.236 347 K C 0.643 177.269 176.600 0.043 0.000 1.030 347 K CA -0.685 55.639 56.287 0.061 0.000 0.930 347 K CB 0.814 33.346 32.500 0.053 0.000 1.182 347 K HN 0.216 nan 8.250 nan 0.000 0.474 348 D N 0.887 121.307 120.400 0.034 0.000 2.218 348 D HA -0.120 4.520 4.640 0.000 0.000 0.204 348 D C 1.508 177.821 176.300 0.021 0.000 0.976 348 D CA 1.645 55.659 54.000 0.023 0.000 0.853 348 D CB 0.012 40.823 40.800 0.018 0.000 0.939 348 D HN 0.660 nan 8.370 nan 0.000 0.481 349 T N -1.943 112.626 114.554 0.025 0.000 3.088 349 T HA 0.030 4.380 4.350 0.000 0.000 0.259 349 T C 1.187 175.903 174.700 0.027 0.000 1.122 349 T CA -0.174 61.940 62.100 0.023 0.000 1.095 349 T CB -0.434 68.448 68.868 0.024 0.000 0.930 349 T HN -0.019 nan 8.240 nan 0.000 0.508 350 c N 3.386 122.006 118.600 0.033 0.000 2.536 350 c HA 0.737 5.307 4.570 0.000 0.000 0.396 350 c C 0.971 175.080 174.090 0.031 0.000 1.279 350 c CA -0.685 55.667 56.329 0.038 0.000 2.148 350 c CB 0.134 42.675 42.510 0.052 0.000 2.584 350 c HN 0.743 nan 8.230 nan 0.000 0.579 351 T N -1.441 113.132 114.554 0.030 0.000 2.843 351 T HA 0.579 4.929 4.350 0.000 0.000 0.302 351 T C -0.289 174.426 174.700 0.024 0.000 1.232 351 T CA -0.563 61.550 62.100 0.021 0.000 1.009 351 T CB 1.062 69.938 68.868 0.013 0.000 1.254 351 T HN 1.028 nan 8.240 nan 0.000 0.504 352 c N -1.019 117.587 118.600 0.011 0.000 3.613 352 c HA 0.872 5.442 4.570 0.000 0.000 0.277 352 c C 1.107 175.193 174.090 -0.006 0.000 2.235 352 c CA 0.127 56.461 56.329 0.009 0.000 1.657 352 c CB -0.732 41.781 42.510 0.006 0.000 3.412 352 c HN 1.849 nan 8.230 nan 0.000 0.432 353 G N 1.552 110.347 108.800 -0.007 0.000 2.217 353 G HA2 0.153 4.113 3.960 0.000 0.000 0.173 353 G HA3 0.153 4.113 3.960 0.000 0.000 0.173 353 G C 0.269 175.157 174.900 -0.019 0.000 1.324 353 G CA 0.405 45.496 45.100 -0.014 0.000 1.225 353 G HN 0.226 nan 8.290 nan 0.000 0.494 354 T N 1.330 115.867 114.554 -0.028 0.000 3.033 354 T HA 0.244 4.594 4.350 0.000 0.000 0.248 354 T C 1.299 175.975 174.700 -0.039 0.000 1.040 354 T CA 0.936 63.018 62.100 -0.030 0.000 1.133 354 T CB -0.028 68.822 68.868 -0.030 0.000 0.895 354 T HN 0.497 nan 8.240 nan 0.000 0.465 355 R N 1.881 122.348 120.500 -0.055 0.000 2.543 355 R HA 0.367 4.707 4.340 0.000 0.000 0.268 355 R C -2.481 173.779 176.300 -0.067 0.000 1.067 355 R CA -1.987 54.071 56.100 -0.070 0.000 1.142 355 R CB -0.002 30.236 30.300 -0.103 0.000 1.110 355 R HN 0.162 nan 8.270 nan 0.000 0.549 356 P HA 0.057 nan 4.420 nan 0.000 0.272 356 P C -0.393 176.862 177.300 -0.076 0.000 1.223 356 P CA -0.309 62.755 63.100 -0.061 0.000 0.784 356 P CB 0.588 32.250 31.700 -0.064 0.000 0.923 357 c N 0.513 119.081 118.600 -0.054 0.000 2.345 357 c HA 0.187 4.757 4.570 0.000 0.000 0.369 357 c C 2.611 176.653 174.090 -0.079 0.000 1.273 357 c CA -0.636 55.650 56.329 -0.072 0.000 2.310 357 c CB 0.195 42.694 42.510 -0.018 0.000 2.219 357 c HN 0.444 nan 8.230 nan 0.000 0.587 358 V N 1.034 120.843 119.914 -0.175 0.000 2.324 358 V HA -0.216 3.904 4.120 0.000 0.000 0.250 358 V C 1.869 178.045 176.094 0.137 0.000 1.060 358 V CA 1.834 64.043 62.300 -0.151 0.000 1.042 358 V CB -0.474 30.990 31.823 -0.599 0.000 0.650 358 V HN 0.772 nan 8.190 nan 0.000 0.450 359 M N 0.218 119.918 119.600 0.167 0.000 2.686 359 M HA 0.314 4.794 4.480 0.000 0.000 0.216 359 M C 0.713 177.138 176.300 0.208 0.000 1.221 359 M CA -0.624 54.816 55.300 0.232 0.000 0.992 359 M CB -1.458 31.229 32.600 0.145 0.000 1.739 359 M HN 0.301 nan 8.290 nan 0.000 0.461 360 A N 0.056 122.930 122.820 0.089 0.000 2.511 360 A HA 0.466 4.786 4.320 0.000 0.000 0.242 360 A C 1.601 179.083 177.584 -0.171 0.000 1.069 360 A CA 0.432 52.452 52.037 -0.028 0.000 0.763 360 A CB -0.040 18.916 19.000 -0.072 0.000 1.001 360 A HN 0.626 nan 8.150 nan 0.000 0.498 361 G N 1.412 110.097 108.800 -0.193 0.000 2.442 361 G HA2 0.228 4.188 3.960 0.000 0.000 0.219 361 G HA3 0.228 4.188 3.960 0.000 0.000 0.219 361 G C 0.689 175.381 174.900 -0.347 0.000 1.141 361 G CA 1.457 46.323 45.100 -0.390 0.000 0.763 361 G HN 1.509 nan 8.290 nan 0.000 0.554 362 A N -1.290 121.397 122.820 -0.222 0.000 2.430 362 A HA 0.745 5.065 4.320 0.000 0.000 0.300 362 A C -0.132 177.335 177.584 -0.194 0.000 1.124 362 A CA -0.760 51.165 52.037 -0.188 0.000 0.766 362 A CB 1.022 19.956 19.000 -0.110 0.000 1.328 362 A HN 0.146 nan 8.150 nan 0.000 0.424 363 L N 0.543 121.653 121.223 -0.188 0.000 2.461 363 L HA 0.490 4.830 4.340 0.000 0.000 0.259 363 L C 0.767 177.565 176.870 -0.120 0.000 1.248 363 L CA 0.444 55.176 54.840 -0.180 0.000 0.823 363 L CB 0.774 42.704 42.059 -0.216 0.000 1.111 363 L HN 0.801 nan 8.230 nan 0.000 0.516 364 S N -1.869 113.775 115.700 -0.094 0.000 2.754 364 S HA 0.009 4.479 4.470 0.000 0.000 0.302 364 S C -0.108 174.461 174.600 -0.051 0.000 0.922 364 S CA -0.490 57.670 58.200 -0.067 0.000 0.822 364 S CB 0.163 63.321 63.200 -0.071 0.000 1.020 364 S HN 0.803 nan 8.310 nan 0.000 0.475 365 C N 3.010 122.286 119.300 -0.040 0.000 2.613 365 C HA 0.506 4.967 4.460 0.000 0.000 0.273 365 C C 1.155 176.124 174.990 -0.036 0.000 1.304 365 C CA 0.241 59.238 59.018 -0.035 0.000 1.702 365 C CB -1.684 26.037 27.740 -0.031 0.000 1.792 365 C HN 0.778 nan 8.230 nan 0.000 0.588 366 E N 1.410 121.577 120.200 -0.055 0.000 2.474 366 E HA 0.399 4.749 4.350 0.000 0.000 0.195 366 E C 1.237 177.770 176.600 -0.112 0.000 1.039 366 E CA 0.448 56.804 56.400 -0.074 0.000 0.881 366 E CB 0.254 29.914 29.700 -0.066 0.000 0.970 366 E HN 0.717 nan 8.360 nan 0.000 0.486 367 A N 1.383 124.139 122.820 -0.106 0.000 2.598 367 A HA 0.171 4.491 4.320 0.000 0.000 0.239 367 A C 0.805 178.231 177.584 -0.264 0.000 1.032 367 A CA 0.483 52.437 52.037 -0.139 0.000 0.760 367 A CB -0.103 18.843 19.000 -0.090 0.000 0.946 367 A HN 0.248 nan 8.150 nan 0.000 0.512 368 S N 1.563 117.102 115.700 -0.269 0.000 2.694 368 S HA 0.662 5.132 4.470 0.000 0.000 0.278 368 S C 0.124 174.502 174.600 -0.369 0.000 1.152 368 S CA -0.360 57.603 58.200 -0.395 0.000 1.010 368 S CB 0.556 63.621 63.200 -0.225 0.000 1.104 368 S HN 0.548 nan 8.310 nan 0.000 0.547 369 F N -0.309 119.558 119.950 -0.138 0.000 2.639 369 F HA 0.392 4.919 4.527 0.000 0.000 0.302 369 F C -0.464 175.158 175.800 -0.297 0.000 1.097 369 F CA -0.676 57.206 58.000 -0.197 0.000 1.294 369 F CB 0.388 39.310 39.000 -0.130 0.000 1.027 369 F HN 0.102 nan 8.300 nan 0.000 0.550 370 L N -0.310 120.832 121.223 -0.135 0.000 2.334 370 L HA 0.424 4.764 4.340 0.000 0.000 0.270 370 L C -0.552 176.148 176.870 -0.284 0.000 1.018 370 L CA -0.962 53.775 54.840 -0.172 0.000 0.811 370 L CB 0.685 42.713 42.059 -0.053 0.000 1.271 370 L HN -0.164 nan 8.230 nan 0.000 0.443 371 F N -0.101 119.816 119.950 -0.055 0.000 2.421 371 F HA 0.470 4.997 4.527 0.000 0.000 0.337 371 F C 0.910 176.693 175.800 -0.029 0.000 1.105 371 F CA -0.479 57.485 58.000 -0.060 0.000 1.049 371 F CB 1.541 40.480 39.000 -0.100 0.000 1.139 371 F HN 0.544 nan 8.300 nan 0.000 0.479 372 S N 0.515 116.325 115.700 0.184 0.000 2.606 372 S HA 0.054 4.524 4.470 0.000 0.000 0.257 372 S C 0.836 175.497 174.600 0.102 0.000 1.327 372 S CA -0.102 58.162 58.200 0.107 0.000 0.984 372 S CB 0.639 63.891 63.200 0.088 0.000 0.941 372 S HN 0.654 nan 8.310 nan 0.000 0.576 373 D N -0.009 120.433 120.400 0.070 0.000 2.144 373 D HA -0.102 4.538 4.640 0.000 0.000 0.200 373 D C 1.742 178.078 176.300 0.060 0.000 0.978 373 D CA 1.104 55.139 54.000 0.059 0.000 0.833 373 D CB -1.103 39.724 40.800 0.044 0.000 0.961 373 D HN 0.504 nan 8.370 nan 0.000 0.470 374 c N 0.196 118.834 118.600 0.062 0.000 2.429 374 c HA -0.053 4.517 4.570 0.000 0.000 0.277 374 c C 2.958 177.087 174.090 0.065 0.000 1.262 374 c CA 1.067 57.433 56.329 0.061 0.000 1.733 374 c CB -1.140 41.408 42.510 0.064 0.000 2.010 374 c HN 0.377 nan 8.230 nan 0.000 0.483 375 S N 0.311 116.056 115.700 0.074 0.000 2.383 375 S HA -0.203 4.267 4.470 0.000 0.000 0.227 375 S C 1.869 176.475 174.600 0.010 0.000 1.026 375 S CA 1.279 59.505 58.200 0.044 0.000 0.981 375 S CB -0.377 62.878 63.200 0.091 0.000 0.818 375 S HN 0.695 nan 8.310 nan 0.000 0.472 376 Q N 0.460 120.279 119.800 0.031 0.000 2.119 376 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 376 Q C 2.149 178.196 176.000 0.078 0.000 0.972 376 Q CA 1.076 56.904 55.803 0.041 0.000 0.847 376 Q CB -0.105 28.662 28.738 0.048 0.000 0.903 376 Q HN 0.181 nan 8.270 nan 0.000 0.433 377 K N 1.033 121.472 120.400 0.065 0.000 2.116 377 K HA -0.110 4.210 4.320 0.000 0.000 0.203 377 K C 1.242 177.886 176.600 0.072 0.000 1.052 377 K CA 1.408 57.731 56.287 0.060 0.000 0.952 377 K CB -0.087 32.441 32.500 0.048 0.000 0.729 377 K HN 0.054 nan 8.250 nan 0.000 0.446 378 D N -0.460 119.989 120.400 0.081 0.000 2.117 378 D HA -0.177 4.463 4.640 0.000 0.000 0.197 378 D C 1.831 178.218 176.300 0.146 0.000 0.987 378 D CA 1.031 55.089 54.000 0.096 0.000 0.829 378 D CB -0.313 40.534 40.800 0.078 0.000 0.961 378 D HN 0.442 nan 8.370 nan 0.000 0.460 379 H N 0.881 119.975 119.070 0.040 0.000 2.387 379 H HA -0.041 4.515 4.556 0.000 0.000 0.299 379 H C 2.216 177.622 175.328 0.130 0.000 1.090 379 H CA 1.262 57.354 56.048 0.073 0.000 1.332 379 H CB 0.295 30.034 29.762 -0.038 0.000 1.386 379 H HN 0.018 nan 8.280 nan 0.000 0.516 380 R N 0.518 121.018 120.500 -0.001 0.000 2.073 380 R HA -0.165 4.175 4.340 0.000 0.000 0.234 380 R C 2.344 178.621 176.300 -0.038 0.000 1.134 380 R CA 1.921 57.989 56.100 -0.052 0.000 0.952 380 R CB -0.121 30.186 30.300 0.013 0.000 0.850 380 R HN 0.242 nan 8.270 nan 0.000 0.433 381 E N 0.024 120.233 120.200 0.016 0.000 2.110 381 E HA -0.208 4.142 4.350 0.000 0.000 0.193 381 E C 1.599 178.203 176.600 0.007 0.000 0.988 381 E CA 1.362 57.770 56.400 0.014 0.000 0.804 381 E CB -0.438 29.287 29.700 0.041 0.000 0.745 381 E HN 0.406 nan 8.360 nan 0.000 0.458 382 F N 0.354 120.261 119.950 -0.072 0.000 2.216 382 F HA -0.050 4.478 4.527 0.000 0.000 0.300 382 F C 1.614 177.353 175.800 -0.102 0.000 1.085 382 F CA 1.182 59.142 58.000 -0.066 0.000 1.326 382 F CB -0.018 38.966 39.000 -0.027 0.000 1.027 382 F HN 0.045 nan 8.300 nan 0.000 0.497 383 L N -0.349 120.737 121.223 -0.230 0.000 2.095 383 L HA -0.147 4.193 4.340 0.000 0.000 0.204 383 L C 2.442 179.135 176.870 -0.295 0.000 1.080 383 L CA 1.044 55.737 54.840 -0.245 0.000 0.759 383 L CB -0.623 41.415 42.059 -0.034 0.000 0.914 383 L HN 0.110 nan 8.230 nan 0.000 0.439 384 I N 0.105 120.565 120.570 -0.182 0.000 2.361 384 I HA -0.289 3.882 4.170 0.000 0.000 0.251 384 I C 2.575 178.553 176.117 -0.232 0.000 1.133 384 I CA 1.338 62.540 61.300 -0.163 0.000 1.413 384 I CB -0.157 37.795 38.000 -0.081 0.000 1.073 384 I HN 0.222 nan 8.210 nan 0.000 0.424 385 K N 0.649 120.894 120.400 -0.258 0.000 2.137 385 K HA -0.004 4.316 4.320 0.000 0.000 0.202 385 K C 1.710 178.108 176.600 -0.337 0.000 1.052 385 K CA 0.978 57.116 56.287 -0.247 0.000 0.961 385 K CB 0.233 32.625 32.500 -0.181 0.000 0.741 385 K HN 0.240 nan 8.250 nan 0.000 0.452 386 N N -0.024 118.359 118.700 -0.529 0.000 2.348 386 N HA 0.083 4.823 4.740 0.000 0.000 0.183 386 N C -0.328 174.871 175.510 -0.519 0.000 1.094 386 N CA 0.238 52.965 53.050 -0.539 0.000 0.885 386 N CB 0.406 38.401 38.487 -0.820 0.000 1.065 386 N HN 0.101 nan 8.380 nan 0.000 0.472 387 M N 1.810 120.992 119.600 -0.697 0.000 2.176 387 M HA -0.130 4.350 4.480 0.000 0.000 0.186 387 M C -2.356 173.611 176.300 -0.555 0.000 0.619 387 M CA 0.169 54.788 55.300 -1.136 0.000 0.438 387 M CB -1.378 30.523 32.600 -1.165 0.000 1.020 387 M HN -0.050 nan 8.290 nan 0.000 0.920 388 P HA -0.068 nan 4.420 nan 0.000 0.263 388 P C 0.229 177.642 177.300 0.189 0.000 1.195 388 P CA 0.424 63.543 63.100 0.032 0.000 0.762 388 P CB 0.633 32.412 31.700 0.131 0.000 0.799 389 Q N 2.298 122.172 119.800 0.124 0.000 2.212 389 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 389 Q C 2.195 178.278 176.000 0.138 0.000 0.950 389 Q CA 1.359 57.258 55.803 0.159 0.000 0.863 389 Q CB -1.051 27.738 28.738 0.085 0.000 0.944 389 Q HN 0.717 nan 8.270 nan 0.000 0.465 390 c N 0.698 119.362 118.600 0.106 0.000 2.410 390 c HA -0.038 4.532 4.570 0.000 0.000 0.281 390 c C 2.339 176.503 174.090 0.124 0.000 1.318 390 c CA 0.325 56.708 56.329 0.091 0.000 1.776 390 c CB -1.510 41.036 42.510 0.059 0.000 1.942 390 c HN 0.551 nan 8.230 nan 0.000 0.508 391 I N -1.321 119.343 120.570 0.157 0.000 3.680 391 I HA 0.193 4.363 4.170 0.000 0.000 0.306 391 I C 1.666 177.905 176.117 0.203 0.000 1.260 391 I CA 0.692 62.100 61.300 0.180 0.000 1.201 391 I CB -0.435 37.666 38.000 0.167 0.000 1.009 391 I HN 0.313 nan 8.210 nan 0.000 0.467 392 L N 0.665 121.995 121.223 0.179 0.000 2.408 392 L HA 0.215 4.555 4.340 0.000 0.000 0.215 392 L C 1.309 178.311 176.870 0.219 0.000 1.081 392 L CA 0.115 55.058 54.840 0.171 0.000 0.840 392 L CB -0.050 42.071 42.059 0.103 0.000 1.002 392 L HN 0.196 nan 8.230 nan 0.000 0.468 393 K N 2.630 123.112 120.400 0.137 0.000 2.349 393 K HA 0.053 4.373 4.320 0.000 0.000 0.289 393 K C -0.080 176.436 176.600 -0.140 0.000 1.064 393 K CA -0.148 56.154 56.287 0.025 0.000 0.947 393 K CB 0.669 33.182 32.500 0.022 0.000 1.007 393 K HN -0.110 nan 8.250 nan 0.000 0.478 394 K N 6.190 126.352 120.400 -0.397 0.000 2.249 394 K HA 0.239 4.559 4.320 0.000 0.000 0.280 394 K C -2.159 174.237 176.600 -0.339 0.000 1.033 394 K CA -1.642 54.112 56.287 -0.889 0.000 0.946 394 K CB 0.778 32.758 32.500 -0.868 0.000 1.005 394 K HN 0.443 nan 8.250 nan 0.000 0.469 395 P HA 0.120 nan 4.420 nan 0.000 0.282 395 P C -0.571 176.773 177.300 0.074 0.000 1.249 395 P CA -0.356 62.714 63.100 -0.050 0.000 0.806 395 P CB 0.796 32.447 31.700 -0.082 0.000 0.984 396 L N 2.796 124.052 121.223 0.054 0.000 2.439 396 L HA 0.129 4.469 4.340 0.000 0.000 0.269 396 L C 1.962 178.913 176.870 0.134 0.000 1.179 396 L CA -0.242 54.640 54.840 0.069 0.000 0.828 396 L CB 0.031 42.110 42.059 0.033 0.000 1.106 396 L HN 0.401 nan 8.230 nan 0.000 0.467 397 K N 0.330 120.802 120.400 0.120 0.000 2.286 397 K HA -0.161 4.159 4.320 0.000 0.000 0.203 397 K C 1.616 178.280 176.600 0.106 0.000 1.045 397 K CA 1.785 58.159 56.287 0.145 0.000 0.935 397 K CB -0.211 32.310 32.500 0.036 0.000 0.737 397 K HN 0.850 nan 8.250 nan 0.000 0.460 398 T N -2.169 112.424 114.554 0.066 0.000 3.107 398 T HA 0.044 4.394 4.350 0.000 0.000 0.249 398 T C 1.029 175.753 174.700 0.040 0.000 1.096 398 T CA 0.196 62.322 62.100 0.043 0.000 1.012 398 T CB 0.194 69.078 68.868 0.028 0.000 0.977 398 T HN -0.023 nan 8.240 nan 0.000 0.527 399 D N 1.297 121.726 120.400 0.048 0.000 2.305 399 D HA 0.110 4.750 4.640 0.000 0.000 0.206 399 D C 0.364 176.669 176.300 0.008 0.000 0.974 399 D CA 0.261 54.279 54.000 0.031 0.000 0.871 399 D CB 0.350 41.168 40.800 0.030 0.000 0.947 399 D HN 0.298 nan 8.370 nan 0.000 0.516 400 V N 2.889 122.811 119.914 0.014 0.000 2.415 400 V HA -0.019 4.101 4.120 0.000 0.000 0.267 400 V C 1.761 177.837 176.094 -0.030 0.000 1.042 400 V CA -0.095 62.189 62.300 -0.026 0.000 1.000 400 V CB 1.199 33.025 31.823 0.006 0.000 1.015 400 V HN 0.020 nan 8.190 nan 0.000 0.478 401 V N 2.294 122.174 119.914 -0.057 0.000 3.541 401 V HA 0.107 4.227 4.120 0.000 0.000 0.267 401 V C 1.102 177.143 176.094 -0.088 0.000 1.213 401 V CA 0.475 62.742 62.300 -0.055 0.000 1.149 401 V CB -0.250 31.537 31.823 -0.061 0.000 0.822 401 V HN 0.794 nan 8.190 nan 0.000 0.462 402 S N 0.919 116.537 115.700 -0.137 0.000 2.584 402 S HA 0.551 5.021 4.470 0.000 0.000 0.273 402 S C -2.533 171.862 174.600 -0.343 0.000 1.311 402 S CA -1.179 56.826 58.200 -0.326 0.000 1.034 402 S CB 0.455 63.505 63.200 -0.250 0.000 0.939 402 S HN 0.321 nan 8.310 nan 0.000 0.513 403 P HA 0.245 nan 4.420 nan 0.000 0.267 403 P C -0.237 176.939 177.300 -0.206 0.000 1.209 403 P CA 0.074 62.981 63.100 -0.322 0.000 0.763 403 P CB 0.108 31.583 31.700 -0.374 0.000 0.816 404 A N 3.577 126.330 122.820 -0.110 0.000 2.598 404 A HA 0.143 4.463 4.320 0.000 0.000 0.239 404 A C 0.080 177.625 177.584 -0.065 0.000 1.032 404 A CA 0.551 52.555 52.037 -0.056 0.000 0.760 404 A CB -0.332 18.648 19.000 -0.033 0.000 0.946 404 A HN 0.400 nan 8.150 nan 0.000 0.512 405 V N 3.137 123.026 119.914 -0.041 0.000 2.577 405 V HA 0.275 4.395 4.120 0.000 0.000 0.303 405 V C 0.004 176.070 176.094 -0.046 0.000 1.042 405 V CA -0.722 61.549 62.300 -0.049 0.000 0.872 405 V CB 1.535 33.327 31.823 -0.052 0.000 0.998 405 V HN 1.105 nan 8.190 nan 0.000 0.423 406 c N 5.065 123.630 118.600 -0.059 0.000 2.322 406 c HA 0.660 5.230 4.570 0.000 0.000 0.343 406 c C 1.296 175.319 174.090 -0.112 0.000 1.190 406 c CA 0.911 57.195 56.329 -0.074 0.000 1.704 406 c CB -1.305 41.167 42.510 -0.063 0.000 2.293 406 c HN 1.502 nan 8.230 nan 0.000 0.523 407 G N 5.726 114.424 108.800 -0.169 0.000 2.151 407 G HA2 -0.194 3.766 3.960 0.000 0.000 0.140 407 G HA3 -0.194 3.766 3.960 0.000 0.000 0.140 407 G C 0.190 174.864 174.900 -0.377 0.000 1.020 407 G CA 0.231 45.157 45.100 -0.289 0.000 0.688 407 G HN 0.948 nan 8.290 nan 0.000 0.500 408 N N 0.115 118.677 118.700 -0.231 0.000 2.238 408 N HA 0.200 4.940 4.740 0.000 0.000 0.222 408 N C 0.900 176.452 175.510 0.069 0.000 1.133 408 N CA -0.173 52.829 53.050 -0.080 0.000 0.854 408 N CB -0.379 38.129 38.487 0.035 0.000 1.041 408 N HN 0.698 nan 8.380 nan 0.000 0.510 409 Y N -1.380 118.920 120.300 0.000 0.000 4.705 409 Y HA -0.280 4.271 4.550 0.000 0.000 0.226 409 Y C -0.621 175.441 175.900 0.269 0.000 1.039 409 Y CA 0.688 58.789 58.100 0.001 0.000 1.968 409 Y CB -2.294 35.988 38.460 -0.296 0.000 1.614 409 Y HN 0.272 nan 8.280 nan 0.000 0.619 410 F N -0.119 119.921 119.950 0.150 0.000 2.536 410 F HA 0.625 5.153 4.527 0.000 0.000 0.322 410 F C -0.368 175.469 175.800 0.062 0.000 1.144 410 F CA -1.741 56.346 58.000 0.146 0.000 0.924 410 F CB 0.992 40.085 39.000 0.155 0.000 1.181 410 F HN -0.305 nan 8.300 nan 0.000 0.438 411 V N 6.484 126.104 119.914 -0.489 0.000 2.397 411 V HA 0.118 4.238 4.120 0.000 0.000 0.262 411 V C 0.183 176.028 176.094 -0.414 0.000 1.047 411 V CA 0.176 62.264 62.300 -0.352 0.000 1.003 411 V CB -0.089 31.559 31.823 -0.293 0.000 1.037 411 V HN 0.766 nan 8.190 nan 0.000 0.480 412 E N 2.960 123.079 120.200 -0.134 0.000 2.961 412 E HA 0.471 4.821 4.350 0.000 0.000 0.254 412 E C -0.526 176.053 176.600 -0.034 0.000 1.192 412 E CA -0.974 55.417 56.400 -0.015 0.000 1.069 412 E CB 0.912 30.669 29.700 0.094 0.000 1.338 412 E HN 0.392 nan 8.360 nan 0.000 0.596 413 V N 1.221 121.134 119.914 -0.002 0.000 2.485 413 V HA 0.250 4.370 4.120 0.000 0.000 0.287 413 V C 1.108 177.190 176.094 -0.020 0.000 1.022 413 V CA 1.489 63.782 62.300 -0.012 0.000 1.067 413 V CB -0.017 31.805 31.823 -0.002 0.000 0.967 413 V HN 0.981 nan 8.190 nan 0.000 0.479 414 G N 3.892 112.677 108.800 -0.025 0.000 2.175 414 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 414 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 414 G C -0.076 174.806 174.900 -0.031 0.000 0.982 414 G CA 0.093 45.178 45.100 -0.024 0.000 0.641 414 G HN 0.674 nan 8.290 nan 0.000 0.527 415 E N -0.443 119.733 120.200 -0.040 0.000 2.227 415 E HA 0.558 4.908 4.350 0.000 0.000 0.268 415 E C 0.393 176.962 176.600 -0.051 0.000 0.907 415 E CA -0.691 55.681 56.400 -0.046 0.000 0.786 415 E CB 1.595 31.262 29.700 -0.054 0.000 1.191 415 E HN 0.335 nan 8.360 nan 0.000 0.411 416 E N 0.180 120.353 120.200 -0.045 0.000 2.340 416 E HA 0.087 4.437 4.350 0.000 0.000 0.198 416 E C 0.360 176.934 176.600 -0.043 0.000 0.961 416 E CA 0.347 56.724 56.400 -0.039 0.000 0.905 416 E CB 0.486 30.168 29.700 -0.029 0.000 0.884 416 E HN 0.565 nan 8.360 nan 0.000 0.491 417 c N -0.843 117.729 118.600 -0.047 0.000 3.311 417 c HA 0.678 5.248 4.570 0.000 0.000 0.325 417 c C -1.844 172.217 174.090 -0.049 0.000 1.352 417 c CA -1.214 55.090 56.329 -0.041 0.000 1.308 417 c CB 2.111 44.606 42.510 -0.026 0.000 1.619 417 c HN 0.053 nan 8.230 nan 0.000 0.469 418 D N 0.520 120.895 120.400 -0.041 0.000 2.452 418 D HA 0.355 4.995 4.640 0.000 0.000 0.226 418 D C 0.044 176.302 176.300 -0.070 0.000 1.366 418 D CA -0.127 53.830 54.000 -0.072 0.000 0.986 418 D CB 1.330 42.088 40.800 -0.070 0.000 1.420 418 D HN 1.099 nan 8.370 nan 0.000 0.583 419 c N 2.527 121.062 118.600 -0.107 0.000 2.647 419 c HA 0.856 5.426 4.570 0.000 0.000 0.296 419 c C 1.179 175.095 174.090 -0.290 0.000 1.403 419 c CA 0.191 56.483 56.329 -0.061 0.000 1.781 419 c CB -1.022 41.502 42.510 0.022 0.000 2.464 419 c HN 0.791 nan 8.230 nan 0.000 0.559 420 G N 1.932 110.289 108.800 -0.738 0.000 2.632 420 G HA2 0.027 3.987 3.960 0.000 0.000 0.224 420 G HA3 0.027 3.987 3.960 0.000 0.000 0.224 420 G C -0.162 174.506 174.900 -0.386 0.000 1.341 420 G CA -0.145 44.360 45.100 -0.992 0.000 0.880 420 G HN 1.709 nan 8.290 nan 0.000 0.566 421 S N 0.538 116.089 115.700 -0.248 0.000 2.564 421 S HA 0.520 4.990 4.470 0.000 0.000 0.278 421 S C -0.876 173.681 174.600 -0.071 0.000 1.333 421 S CA -0.072 58.055 58.200 -0.121 0.000 1.048 421 S CB 1.671 64.830 63.200 -0.070 0.000 0.900 421 S HN 0.526 nan 8.310 nan 0.000 0.505 422 P HA -0.201 nan 4.420 nan 0.000 0.218 422 P C 1.559 178.851 177.300 -0.013 0.000 1.152 422 P CA 1.305 64.385 63.100 -0.032 0.000 0.857 422 P CB 0.047 31.730 31.700 -0.028 0.000 0.787 423 R N -0.604 119.891 120.500 -0.008 0.000 2.115 423 R HA -0.089 4.251 4.340 0.000 0.000 0.230 423 R C 2.003 178.315 176.300 0.020 0.000 1.111 423 R CA 2.065 58.168 56.100 0.006 0.000 0.976 423 R CB -0.507 29.797 30.300 0.008 0.000 0.870 423 R HN 0.302 nan 8.270 nan 0.000 0.445 424 T N -2.409 112.162 114.554 0.028 0.000 3.010 424 T HA -0.007 4.343 4.350 0.000 0.000 0.252 424 T C 1.271 176.014 174.700 0.071 0.000 1.047 424 T CA 0.148 62.285 62.100 0.063 0.000 1.140 424 T CB -0.717 68.216 68.868 0.108 0.000 0.885 424 T HN 0.265 nan 8.240 nan 0.000 0.464 425 c N 4.575 123.201 118.600 0.045 0.000 2.378 425 c HA 0.200 4.770 4.570 0.000 0.000 0.395 425 c C 1.755 175.874 174.090 0.049 0.000 1.476 425 c CA 0.042 56.398 56.329 0.046 0.000 1.541 425 c CB -0.788 41.721 42.510 -0.001 0.000 2.524 425 c HN 0.806 nan 8.230 nan 0.000 0.595 426 R N 2.731 123.270 120.500 0.065 0.000 2.590 426 R HA 0.270 4.611 4.340 0.000 0.000 0.410 426 R C -0.402 175.927 176.300 0.048 0.000 1.010 426 R CA -0.480 55.651 56.100 0.052 0.000 1.155 426 R CB -0.210 30.125 30.300 0.058 0.000 1.455 426 R HN 0.666 nan 8.270 nan 0.000 0.567 427 D N 3.418 123.846 120.400 0.047 0.000 2.336 427 D HA 0.109 4.749 4.640 0.000 0.000 0.249 427 D C -1.305 175.007 176.300 0.019 0.000 1.213 427 D CA -2.001 52.023 54.000 0.040 0.000 0.870 427 D CB 1.771 42.598 40.800 0.045 0.000 1.076 427 D HN 0.111 nan 8.370 nan 0.000 0.483 428 P HA -0.017 nan 4.420 nan 0.000 0.237 428 P C 0.808 178.104 177.300 -0.007 0.000 1.178 428 P CA 0.268 63.371 63.100 0.004 0.000 0.766 428 P CB 0.221 31.924 31.700 0.004 0.000 0.876 429 c N -1.878 116.718 118.600 -0.007 0.000 2.791 429 c HA 0.267 4.837 4.570 0.000 0.000 0.288 429 c C 1.570 175.647 174.090 -0.022 0.000 1.271 429 c CA -0.307 56.010 56.329 -0.020 0.000 1.726 429 c CB -0.937 41.560 42.510 -0.023 0.000 2.145 429 c HN 0.269 nan 8.230 nan 0.000 0.572 430 c N 2.223 120.815 118.600 -0.013 0.000 2.366 430 c HA 0.534 5.104 4.570 0.000 0.000 0.345 430 c C -0.512 173.565 174.090 -0.021 0.000 1.209 430 c CA -0.205 56.113 56.329 -0.018 0.000 2.050 430 c CB 0.407 42.909 42.510 -0.014 0.000 2.359 430 c HN 0.527 nan 8.230 nan 0.000 0.527 431 D N 2.735 123.119 120.400 -0.027 0.000 2.479 431 D HA 0.359 4.999 4.640 0.000 0.000 0.218 431 D C 0.930 177.209 176.300 -0.035 0.000 1.131 431 D CA 0.176 54.160 54.000 -0.027 0.000 0.916 431 D CB 1.128 41.912 40.800 -0.027 0.000 1.022 431 D HN 0.702 nan 8.370 nan 0.000 0.515 432 A N 2.852 125.650 122.820 -0.037 0.000 1.997 432 A HA -0.225 4.096 4.320 0.000 0.000 0.221 432 A C 2.048 179.599 177.584 -0.054 0.000 1.172 432 A CA 1.968 53.973 52.037 -0.053 0.000 0.645 432 A CB -0.486 18.483 19.000 -0.051 0.000 0.813 432 A HN 0.559 nan 8.150 nan 0.000 0.454 433 T N -0.651 113.879 114.554 -0.040 0.000 2.857 433 T HA -0.071 4.279 4.350 0.000 0.000 0.266 433 T C 1.900 176.578 174.700 -0.037 0.000 1.048 433 T CA 1.967 64.045 62.100 -0.037 0.000 1.139 433 T CB -0.316 68.535 68.868 -0.027 0.000 0.874 433 T HN 0.827 nan 8.240 nan 0.000 0.455 434 T N -2.381 112.151 114.554 -0.036 0.000 3.010 434 T HA 0.180 4.531 4.350 0.000 0.000 0.257 434 T C 1.156 175.834 174.700 -0.038 0.000 1.020 434 T CA 0.092 62.172 62.100 -0.034 0.000 0.938 434 T CB -0.718 68.133 68.868 -0.028 0.000 1.049 434 T HN 0.303 nan 8.240 nan 0.000 0.522 435 c N 2.082 120.656 118.600 -0.044 0.000 4.432 435 c HA -0.097 4.473 4.570 0.000 0.000 0.294 435 c C 0.270 174.335 174.090 -0.041 0.000 1.398 435 c CA 0.401 56.702 56.329 -0.048 0.000 1.988 435 c CB -2.091 40.387 42.510 -0.053 0.000 1.251 435 c HN 0.549 nan 8.230 nan 0.000 0.791 436 K N -0.167 120.212 120.400 -0.036 0.000 2.166 436 K HA 0.715 5.035 4.320 0.000 0.000 0.245 436 K C 0.089 176.669 176.600 -0.033 0.000 0.967 436 K CA -0.529 55.739 56.287 -0.032 0.000 0.863 436 K CB 1.023 33.506 32.500 -0.029 0.000 1.107 436 K HN 0.334 nan 8.250 nan 0.000 0.436 437 L N 2.537 123.739 121.223 -0.034 0.000 2.397 437 L HA 0.246 4.586 4.340 0.000 0.000 0.271 437 L C 1.133 177.979 176.870 -0.039 0.000 1.148 437 L CA -0.199 54.618 54.840 -0.039 0.000 0.825 437 L CB 0.381 42.410 42.059 -0.050 0.000 1.117 437 L HN 0.323 nan 8.230 nan 0.000 0.456 438 R N 1.367 121.844 120.500 -0.038 0.000 2.726 438 R HA 0.086 4.426 4.340 0.000 0.000 0.272 438 R C 0.046 176.322 176.300 -0.040 0.000 1.097 438 R CA -0.529 55.550 56.100 -0.035 0.000 1.198 438 R CB 0.281 30.563 30.300 -0.030 0.000 1.114 438 R HN 0.545 nan 8.270 nan 0.000 0.550 439 Q N 0.332 120.112 119.800 -0.034 0.000 2.274 439 Q HA 0.031 4.371 4.340 0.000 0.000 0.280 439 Q C 0.444 176.418 176.000 -0.043 0.000 1.047 439 Q CA 1.212 56.993 55.803 -0.035 0.000 0.907 439 Q CB 0.450 29.172 28.738 -0.027 0.000 1.171 439 Q HN 0.866 nan 8.270 nan 0.000 0.381 440 G N 2.142 110.911 108.800 -0.051 0.000 2.176 440 G HA2 -0.253 3.708 3.960 0.000 0.000 0.253 440 G HA3 -0.253 3.708 3.960 0.000 0.000 0.253 440 G C -0.134 174.714 174.900 -0.088 0.000 0.979 440 G CA -0.028 45.036 45.100 -0.061 0.000 0.641 440 G HN 0.908 nan 8.290 nan 0.000 0.530 441 A N -0.468 122.293 122.820 -0.098 0.000 2.317 441 A HA 0.813 5.133 4.320 0.000 0.000 0.327 441 A C 0.765 178.229 177.584 -0.200 0.000 1.178 441 A CA 0.233 52.190 52.037 -0.134 0.000 0.817 441 A CB 0.974 19.916 19.000 -0.097 0.000 1.189 441 A HN 0.327 nan 8.150 nan 0.000 0.489 442 Q N 0.094 119.687 119.800 -0.345 0.000 2.392 442 Q HA 0.181 4.521 4.340 0.000 0.000 0.219 442 Q C 0.205 175.909 176.000 -0.495 0.000 0.895 442 Q CA 0.790 56.245 55.803 -0.580 0.000 0.929 442 Q CB 0.548 28.536 28.738 -1.250 0.000 1.077 442 Q HN 0.967 nan 8.270 nan 0.000 0.532 443 c N -4.418 113.990 118.600 -0.319 0.000 3.321 443 c HA 0.899 5.469 4.570 0.000 0.000 0.329 443 c C 0.438 174.497 174.090 -0.052 0.000 1.394 443 c CA -0.409 55.862 56.329 -0.097 0.000 1.291 443 c CB 1.176 43.709 42.510 0.039 0.000 1.606 443 c HN 0.148 nan 8.230 nan 0.000 0.463 444 A N -0.156 122.663 122.820 -0.000 0.000 2.009 444 A HA 0.582 4.902 4.320 0.000 0.000 0.197 444 A C 0.409 178.014 177.584 0.034 0.000 1.471 444 A CA 0.350 52.392 52.037 0.009 0.000 0.973 444 A CB 0.143 19.148 19.000 0.008 0.000 1.020 444 A HN 0.902 nan 8.150 nan 0.000 0.476 445 E N -1.573 118.655 120.200 0.046 0.000 2.416 445 E HA 0.547 4.897 4.350 0.000 0.000 0.273 445 E C -0.568 176.069 176.600 0.061 0.000 0.935 445 E CA -0.517 55.917 56.400 0.056 0.000 0.784 445 E CB 2.323 32.059 29.700 0.061 0.000 1.301 445 E HN 0.806 nan 8.360 nan 0.000 0.454 446 G N 0.200 109.034 108.800 0.057 0.000 2.348 446 G HA2 -0.083 3.877 3.960 0.000 0.000 0.606 446 G HA3 -0.083 3.877 3.960 0.000 0.000 0.606 446 G C -0.024 174.905 174.900 0.048 0.000 1.466 446 G CA -0.902 44.229 45.100 0.052 0.000 0.950 446 G HN 0.445 nan 8.290 nan 0.000 0.657 447 L N -0.487 120.756 121.223 0.034 0.000 2.275 447 L HA 0.018 4.358 4.340 0.000 0.000 0.215 447 L C 2.019 178.907 176.870 0.031 0.000 1.119 447 L CA 1.143 55.999 54.840 0.027 0.000 0.790 447 L CB -0.020 42.047 42.059 0.014 0.000 0.919 447 L HN 0.569 nan 8.230 nan 0.000 0.443 448 c N -1.053 117.571 118.600 0.039 0.000 2.563 448 c HA 0.288 4.858 4.570 0.000 0.000 0.307 448 c C 0.703 174.866 174.090 0.121 0.000 1.371 448 c CA -1.072 55.288 56.329 0.052 0.000 1.772 448 c CB -0.939 41.575 42.510 0.007 0.000 2.283 448 c HN 0.520 nan 8.230 nan 0.000 0.570 449 c N 1.306 119.971 118.600 0.108 0.000 2.455 449 c HA 0.726 5.296 4.570 0.000 0.000 0.320 449 c C -1.302 172.827 174.090 0.066 0.000 1.226 449 c CA -0.122 56.278 56.329 0.119 0.000 1.569 449 c CB 0.739 43.316 42.510 0.111 0.000 2.200 449 c HN 0.663 nan 8.230 nan 0.000 0.491 450 D N 2.593 123.021 120.400 0.047 0.000 2.966 450 D HA 0.336 4.976 4.640 0.000 0.000 0.222 450 D C -0.659 175.646 176.300 0.008 0.000 1.292 450 D CA 0.015 54.031 54.000 0.028 0.000 0.907 450 D CB 1.177 41.995 40.800 0.030 0.000 1.621 450 D HN 0.722 nan 8.370 nan 0.000 0.557 451 Q N 2.621 122.424 119.800 0.005 0.000 2.435 451 Q HA -0.266 4.074 4.340 0.000 0.000 0.312 451 Q C 0.120 176.104 176.000 -0.026 0.000 1.333 451 Q CA 0.773 56.572 55.803 -0.006 0.000 0.883 451 Q CB -2.030 26.705 28.738 -0.005 0.000 1.170 451 Q HN 0.843 nan 8.270 nan 0.000 0.443 452 c N -2.302 116.278 118.600 -0.033 0.000 4.593 452 c HA -0.213 4.358 4.570 0.000 0.000 0.263 452 c C 0.436 174.443 174.090 -0.138 0.000 1.378 452 c CA 0.899 57.185 56.329 -0.071 0.000 1.666 452 c CB -1.667 40.803 42.510 -0.067 0.000 1.603 452 c HN 0.523 nan 8.230 nan 0.000 0.704 453 R N -0.680 119.754 120.500 -0.110 0.000 2.807 453 R HA 0.662 5.002 4.340 0.000 0.000 0.276 453 R C -0.374 175.896 176.300 -0.049 0.000 0.979 453 R CA -0.882 55.121 56.100 -0.162 0.000 0.928 453 R CB 0.549 30.800 30.300 -0.083 0.000 1.191 453 R HN 0.381 nan 8.270 nan 0.000 0.471 454 F N 1.909 121.855 119.950 -0.006 0.000 2.529 454 F HA 0.137 4.664 4.527 0.000 0.000 0.365 454 F C 1.427 177.223 175.800 -0.007 0.000 1.102 454 F CA -0.014 57.981 58.000 -0.008 0.000 1.271 454 F CB 0.657 39.651 39.000 -0.010 0.000 1.120 454 F HN 0.059 nan 8.300 nan 0.000 0.579 455 K N 1.986 122.502 120.400 0.193 0.000 2.258 455 K HA 0.205 4.525 4.320 0.000 0.000 0.264 455 K C 0.534 177.181 176.600 0.079 0.000 1.007 455 K CA -0.398 55.947 56.287 0.098 0.000 0.941 455 K CB 0.562 33.100 32.500 0.062 0.000 0.966 455 K HN 0.798 nan 8.250 nan 0.000 0.480 456 G N 0.609 109.440 108.800 0.052 0.000 2.474 456 G HA2 0.205 4.165 3.960 0.000 0.000 0.233 456 G HA3 0.205 4.165 3.960 0.000 0.000 0.233 456 G C -0.187 174.722 174.900 0.017 0.000 1.278 456 G CA -0.400 44.722 45.100 0.036 0.000 0.861 456 G HN 0.681 nan 8.290 nan 0.000 0.567 457 A N 0.739 123.564 122.820 0.007 0.000 2.546 457 A HA 0.536 4.856 4.320 0.000 0.000 0.243 457 A C 1.663 179.241 177.584 -0.010 0.000 1.063 457 A CA 1.191 53.221 52.037 -0.011 0.000 0.757 457 A CB -0.195 18.796 19.000 -0.014 0.000 0.991 457 A HN 2.619 nan 8.150 nan 0.000 0.503 458 G N 1.936 110.725 108.800 -0.018 0.000 2.194 458 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 458 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 458 G C 0.438 175.332 174.900 -0.011 0.000 0.987 458 G CA 0.361 45.452 45.100 -0.015 0.000 0.635 458 G HN 1.233 nan 8.290 nan 0.000 0.520 459 T N 1.164 115.714 114.554 -0.007 0.000 2.901 459 T HA 0.421 4.771 4.350 0.000 0.000 0.301 459 T C 0.317 175.013 174.700 -0.006 0.000 1.012 459 T CA 0.319 62.418 62.100 -0.002 0.000 1.135 459 T CB 1.840 70.712 68.868 0.006 0.000 0.936 459 T HN 0.458 nan 8.240 nan 0.000 0.539 460 E N 1.137 121.335 120.200 -0.004 0.000 2.290 460 E HA 0.139 4.489 4.350 0.000 0.000 0.277 460 E C 0.534 177.132 176.600 -0.003 0.000 1.035 460 E CA -0.699 55.698 56.400 -0.006 0.000 0.873 460 E CB 0.205 29.903 29.700 -0.002 0.000 1.029 460 E HN 0.886 nan 8.360 nan 0.000 0.419 461 c N 3.611 122.207 118.600 -0.008 0.000 3.403 461 c HA 0.471 5.041 4.570 0.000 0.000 0.317 461 c C 0.757 174.846 174.090 -0.002 0.000 1.346 461 c CA -0.810 55.517 56.329 -0.004 0.000 1.743 461 c CB -0.501 42.004 42.510 -0.009 0.000 2.308 461 c HN 0.662 nan 8.230 nan 0.000 0.675 462 R N 1.111 121.608 120.500 -0.004 0.000 2.585 462 R HA 0.543 4.883 4.340 0.000 0.000 0.288 462 R C -0.650 175.655 176.300 0.008 0.000 1.194 462 R CA 0.036 56.138 56.100 0.003 0.000 1.006 462 R CB 1.167 31.467 30.300 -0.001 0.000 1.229 462 R HN 0.371 nan 8.270 nan 0.000 0.412 463 A N 2.785 125.614 122.820 0.015 0.000 2.425 463 A HA 0.572 4.893 4.320 0.000 0.000 0.242 463 A C 0.217 177.819 177.584 0.030 0.000 1.077 463 A CA 0.106 52.154 52.037 0.019 0.000 0.781 463 A CB 0.519 19.530 19.000 0.018 0.000 1.020 463 A HN 0.824 nan 8.150 nan 0.000 0.494 464 A N 0.997 123.837 122.820 0.033 0.000 2.488 464 A HA 0.380 4.700 4.320 0.000 0.000 0.249 464 A C 1.182 178.795 177.584 0.048 0.000 1.083 464 A CA 0.321 52.389 52.037 0.051 0.000 0.768 464 A CB 0.031 19.059 19.000 0.048 0.000 1.017 464 A HN 0.933 nan 8.150 nan 0.000 0.496 465 K N 1.069 121.505 120.400 0.060 0.000 2.314 465 K HA 0.101 4.421 4.320 0.000 0.000 0.198 465 K C -0.357 176.263 176.600 0.034 0.000 1.045 465 K CA 1.086 57.400 56.287 0.046 0.000 0.988 465 K CB -0.003 32.528 32.500 0.052 0.000 0.783 465 K HN 0.782 nan 8.250 nan 0.000 0.484 466 D N -0.620 119.802 120.400 0.037 0.000 2.692 466 D HA -0.077 4.563 4.640 0.000 0.000 0.303 466 D C 0.201 176.519 176.300 0.029 0.000 1.278 466 D CA -0.796 53.219 54.000 0.024 0.000 0.852 466 D CB 0.580 41.385 40.800 0.009 0.000 1.375 466 D HN 0.109 nan 8.370 nan 0.000 0.453 467 E N -0.954 119.259 120.200 0.022 0.000 2.396 467 E HA -0.152 4.198 4.350 0.000 0.000 0.200 467 E C 0.354 176.975 176.600 0.035 0.000 1.023 467 E CA 0.882 57.299 56.400 0.028 0.000 0.857 467 E CB -0.349 29.365 29.700 0.024 0.000 0.775 467 E HN 0.348 nan 8.360 nan 0.000 0.525 468 c N 0.981 119.597 118.600 0.027 0.000 2.974 468 c HA 0.254 4.824 4.570 0.000 0.000 0.282 468 c C 0.292 174.421 174.090 0.065 0.000 1.292 468 c CA -0.632 55.712 56.329 0.025 0.000 1.710 468 c CB -0.921 41.575 42.510 -0.023 0.000 2.036 468 c HN 0.390 nan 8.230 nan 0.000 0.629 469 D N 0.409 120.868 120.400 0.098 0.000 2.272 469 D HA 0.554 5.194 4.640 0.000 0.000 0.247 469 D C -0.661 175.720 176.300 0.134 0.000 0.990 469 D CA -0.174 53.944 54.000 0.196 0.000 0.931 469 D CB 1.029 41.928 40.800 0.165 0.000 1.195 469 D HN 0.132 nan 8.370 nan 0.000 0.477 470 M N 1.787 121.462 119.600 0.125 0.000 2.393 470 M HA 0.601 5.081 4.480 0.000 0.000 0.299 470 M C -1.108 175.204 176.300 0.020 0.000 1.103 470 M CA -0.753 54.578 55.300 0.051 0.000 0.910 470 M CB 1.868 34.485 32.600 0.027 0.000 1.659 470 M HN 0.486 nan 8.290 nan 0.000 0.445 471 A N 3.328 126.155 122.820 0.011 0.000 2.540 471 A HA 0.206 4.526 4.320 0.000 0.000 0.239 471 A C -0.700 176.870 177.584 -0.023 0.000 1.061 471 A CA 0.320 52.356 52.037 -0.000 0.000 0.758 471 A CB -0.105 18.896 19.000 0.001 0.000 0.991 471 A HN 0.826 nan 8.150 nan 0.000 0.502 472 D N 0.702 121.082 120.400 -0.032 0.000 2.217 472 D HA 0.556 5.196 4.640 0.000 0.000 0.248 472 D C -0.630 175.646 176.300 -0.041 0.000 1.008 472 D CA -0.114 53.853 54.000 -0.054 0.000 0.914 472 D CB 1.907 42.664 40.800 -0.072 0.000 1.182 472 D HN 0.208 nan 8.370 nan 0.000 0.451 473 V N 0.862 120.746 119.914 -0.049 0.000 2.876 473 V HA 0.224 4.344 4.120 0.000 0.000 0.312 473 V C -0.057 176.007 176.094 -0.050 0.000 1.085 473 V CA -0.729 61.546 62.300 -0.040 0.000 0.945 473 V CB 2.428 34.230 31.823 -0.036 0.000 1.017 473 V HN 0.763 nan 8.190 nan 0.000 0.428 474 c N 2.151 120.726 118.600 -0.041 0.000 2.604 474 c HA 0.339 4.909 4.570 0.000 0.000 0.396 474 c C 2.054 176.106 174.090 -0.065 0.000 1.282 474 c CA 0.332 56.629 56.329 -0.053 0.000 2.292 474 c CB 0.842 43.333 42.510 -0.030 0.000 2.633 474 c HN 1.062 nan 8.230 nan 0.000 0.620 475 T N -1.412 113.083 114.554 -0.100 0.000 3.054 475 T HA 0.269 4.619 4.350 0.000 0.000 0.259 475 T C 1.445 176.088 174.700 -0.094 0.000 1.092 475 T CA 1.034 63.073 62.100 -0.103 0.000 1.121 475 T CB -0.068 68.717 68.868 -0.138 0.000 0.912 475 T HN 1.681 nan 8.240 nan 0.000 0.489 476 G N 1.700 110.437 108.800 -0.105 0.000 2.175 476 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 476 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 476 G C 0.854 175.701 174.900 -0.088 0.000 0.982 476 G CA 0.200 45.278 45.100 -0.038 0.000 0.641 476 G HN 0.582 nan 8.290 nan 0.000 0.527 477 R N -0.515 119.791 120.500 -0.324 0.000 2.541 477 R HA 0.476 4.816 4.340 0.000 0.000 0.332 477 R C 0.410 176.039 176.300 -1.119 0.000 0.951 477 R CA 0.729 56.536 56.100 -0.487 0.000 1.136 477 R CB 1.221 31.394 30.300 -0.212 0.000 1.449 477 R HN 0.324 nan 8.270 nan 0.000 0.531 478 S N -1.102 113.898 115.700 -1.166 0.000 2.564 478 S HA 0.597 5.067 4.470 0.000 0.000 0.274 478 S C -0.052 174.159 174.600 -0.648 0.000 1.124 478 S CA -0.405 57.224 58.200 -0.950 0.000 0.869 478 S CB 1.892 64.848 63.200 -0.407 0.000 1.105 478 S HN 0.146 nan 8.310 nan 0.000 0.472 479 A N 2.075 124.767 122.820 -0.213 0.000 2.132 479 A HA 0.272 4.592 4.320 0.000 0.000 0.213 479 A C 0.707 178.299 177.584 0.014 0.000 1.154 479 A CA 0.254 52.354 52.037 0.105 0.000 0.753 479 A CB -0.429 18.731 19.000 0.266 0.000 0.826 479 A HN 0.859 nan 8.150 nan 0.000 0.469 480 E N -1.446 118.724 120.200 -0.051 0.000 2.314 480 E HA 0.402 4.752 4.350 0.000 0.000 0.262 480 E C -0.893 175.669 176.600 -0.062 0.000 1.093 480 E CA -0.804 55.569 56.400 -0.044 0.000 0.908 480 E CB 1.127 30.796 29.700 -0.052 0.000 1.091 480 E HN 0.101 nan 8.360 nan 0.000 0.425 481 c N 2.702 121.272 118.600 -0.050 0.000 2.647 481 c HA 0.288 4.858 4.570 0.000 0.000 0.273 481 c C -0.146 173.899 174.090 -0.075 0.000 1.088 481 c CA -0.307 55.987 56.329 -0.058 0.000 1.529 481 c CB -0.956 41.532 42.510 -0.037 0.000 1.810 481 c HN 0.713 nan 8.230 nan 0.000 0.422 482 T N 3.698 118.194 114.554 -0.096 0.000 2.871 482 T HA -0.003 4.347 4.350 0.000 0.000 0.296 482 T C 0.049 174.647 174.700 -0.169 0.000 0.998 482 T CA 0.848 62.874 62.100 -0.123 0.000 1.162 482 T CB 0.138 68.929 68.868 -0.128 0.000 0.947 482 T HN 0.731 nan 8.240 nan 0.000 0.536 483 D N 3.404 123.674 120.400 -0.215 0.000 2.352 483 D HA 0.092 4.732 4.640 0.000 0.000 0.245 483 D C 0.472 176.368 176.300 -0.674 0.000 1.224 483 D CA -0.567 53.230 54.000 -0.337 0.000 0.879 483 D CB 0.347 40.995 40.800 -0.254 0.000 1.057 483 D HN 0.528 nan 8.370 nan 0.000 0.491 484 R N 2.367 122.546 120.500 -0.535 0.000 2.474 484 R HA 0.610 4.950 4.340 0.000 0.000 0.295 484 R C -0.592 175.386 176.300 -0.537 0.000 0.980 484 R CA -0.664 55.101 56.100 -0.559 0.000 0.934 484 R CB 0.865 31.010 30.300 -0.257 0.000 1.101 484 R HN 0.097 nan 8.270 nan 0.000 0.469 485 F N 0.036 119.958 119.950 -0.046 0.000 2.572 485 F HA 0.330 4.857 4.527 0.000 0.000 0.342 485 F C 0.752 176.526 175.800 -0.043 0.000 1.064 485 F CA -1.566 56.408 58.000 -0.043 0.000 1.008 485 F CB 1.131 40.098 39.000 -0.056 0.000 1.303 485 F HN 0.261 nan 8.300 nan 0.000 0.492 486 Q N 0.836 120.753 119.800 0.195 0.000 2.421 486 Q HA 0.179 4.520 4.340 0.000 0.000 0.255 486 Q C -0.350 175.684 176.000 0.056 0.000 1.013 486 Q CA -0.067 55.788 55.803 0.087 0.000 0.895 486 Q CB 0.572 29.352 28.738 0.070 0.000 1.271 486 Q HN 0.502 nan 8.270 nan 0.000 0.460 487 R N 1.452 121.959 120.500 0.011 0.000 2.489 487 R HA 0.046 4.386 4.340 0.000 0.000 0.287 487 R C 0.053 176.311 176.300 -0.069 0.000 1.053 487 R CA 0.071 56.150 56.100 -0.036 0.000 1.036 487 R CB 0.144 30.418 30.300 -0.042 0.000 0.966 487 R HN 0.538 nan 8.270 nan 0.000 0.432 488 N N 1.114 119.716 118.700 -0.163 0.000 2.357 488 N HA -0.014 4.726 4.740 0.000 0.000 0.257 488 N C 0.870 176.230 175.510 -0.249 0.000 1.250 488 N CA 0.798 53.685 53.050 -0.271 0.000 0.862 488 N CB 0.562 38.672 38.487 -0.630 0.000 1.066 488 N HN 0.855 nan 8.380 nan 0.000 0.468 489 G N 1.138 109.931 108.800 -0.012 0.000 2.336 489 G HA2 -0.259 3.701 3.960 0.000 0.000 0.194 489 G HA3 -0.259 3.701 3.960 0.000 0.000 0.194 489 G C 0.122 175.036 174.900 0.024 0.000 0.999 489 G CA -0.481 44.632 45.100 0.022 0.000 0.669 489 G HN 0.597 nan 8.290 nan 0.000 0.482 490 Q N 3.134 122.984 119.800 0.083 0.000 2.247 490 Q HA 0.406 4.746 4.340 0.000 0.000 0.288 490 Q C -1.886 174.262 176.000 0.246 0.000 1.079 490 Q CA -1.228 54.646 55.803 0.117 0.000 0.932 490 Q CB 0.542 29.329 28.738 0.081 0.000 1.133 490 Q HN 0.374 nan 8.270 nan 0.000 0.377 491 P HA -0.003 nan 4.420 nan 0.000 0.267 491 P C -0.754 176.633 177.300 0.145 0.000 1.205 491 P CA -0.131 63.169 63.100 0.333 0.000 0.765 491 P CB 0.303 32.165 31.700 0.270 0.000 0.828 492 c N 0.604 119.246 118.600 0.070 0.000 3.154 492 c HA 0.552 5.122 4.570 0.000 0.000 0.312 492 c C 0.060 174.136 174.090 -0.023 0.000 1.349 492 c CA -1.093 55.252 56.329 0.026 0.000 1.518 492 c CB 0.934 43.467 42.510 0.038 0.000 1.934 492 c HN 0.632 nan 8.230 nan 0.000 0.462 493 K N 1.224 121.615 120.400 -0.016 0.000 3.653 493 K HA -0.236 4.084 4.320 0.000 0.000 0.275 493 K C 0.131 176.710 176.600 -0.035 0.000 0.962 493 K CA 1.057 57.327 56.287 -0.028 0.000 0.773 493 K CB -1.420 31.057 32.500 -0.039 0.000 1.463 493 K HN 1.060 nan 8.250 nan 0.000 0.450 494 N N 1.052 119.740 118.700 -0.021 0.000 2.705 494 N HA -0.226 4.514 4.740 0.000 0.000 0.255 494 N C -0.894 174.596 175.510 -0.033 0.000 1.008 494 N CA 1.572 54.611 53.050 -0.018 0.000 0.742 494 N CB -1.041 37.436 38.487 -0.017 0.000 0.906 494 N HN 0.683 nan 8.380 nan 0.000 0.541 495 N N -1.557 117.118 118.700 -0.041 0.000 2.725 495 N HA -0.221 4.520 4.740 0.000 0.000 0.249 495 N C -0.194 175.228 175.510 -0.146 0.000 1.103 495 N CA 1.109 54.115 53.050 -0.074 0.000 0.707 495 N CB -1.064 37.408 38.487 -0.025 0.000 1.043 495 N HN 0.631 nan 8.380 nan 0.000 0.553 496 N N -1.055 117.552 118.700 -0.156 0.000 2.294 496 N HA 0.199 4.939 4.740 0.000 0.000 0.186 496 N C 0.911 176.273 175.510 -0.248 0.000 1.107 496 N CA 1.066 54.016 53.050 -0.167 0.000 0.884 496 N CB 0.861 39.289 38.487 -0.098 0.000 1.030 496 N HN 0.417 nan 8.380 nan 0.000 0.482 497 G N -0.827 107.795 108.800 -0.296 0.000 2.766 497 G HA2 0.636 4.596 3.960 0.000 0.000 0.288 497 G HA3 0.636 4.596 3.960 0.000 0.000 0.288 497 G C -1.972 172.702 174.900 -0.377 0.000 1.408 497 G CA -0.439 44.471 45.100 -0.316 0.000 0.852 497 G HN 0.038 nan 8.290 nan 0.000 0.487 498 Y N -0.744 119.593 120.300 0.061 0.000 2.406 498 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 498 Y C 0.529 176.506 175.900 0.128 0.000 0.975 498 Y CA -1.105 57.056 58.100 0.100 0.000 1.056 498 Y CB 2.007 40.554 38.460 0.146 0.000 1.210 498 Y HN 0.574 nan 8.280 nan 0.000 0.448 499 c N 3.010 121.772 118.600 0.270 0.000 2.563 499 c HA -0.053 4.518 4.570 0.000 0.000 0.411 499 c C -0.192 174.035 174.090 0.230 0.000 1.386 499 c CA 0.236 56.667 56.329 0.170 0.000 1.703 499 c CB -1.531 41.033 42.510 0.090 0.000 2.596 499 c HN 0.679 nan 8.230 nan 0.000 0.605 500 Y N 3.951 124.266 120.300 0.025 0.000 2.317 500 Y HA 0.291 4.841 4.550 0.000 0.000 0.325 500 Y C 0.148 176.012 175.900 -0.060 0.000 1.066 500 Y CA -0.699 57.416 58.100 0.025 0.000 1.203 500 Y CB 0.192 38.720 38.460 0.113 0.000 1.127 500 Y HN 0.851 nan 8.280 nan 0.000 0.451 501 N N 4.369 122.797 118.700 -0.453 0.000 2.705 501 N HA -0.209 4.531 4.740 0.000 0.000 0.255 501 N C 1.022 176.143 175.510 -0.649 0.000 1.008 501 N CA 1.828 54.629 53.050 -0.414 0.000 0.742 501 N CB -1.195 36.963 38.487 -0.549 0.000 0.906 501 N HN 1.463 nan 8.380 nan 0.000 0.541 502 G N -1.854 106.516 108.800 -0.716 0.000 2.199 502 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 502 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 502 G C 0.078 174.654 174.900 -0.540 0.000 0.982 502 G CA 0.914 45.295 45.100 -1.199 0.000 0.632 502 G HN 0.583 nan 8.290 nan 0.000 0.529 503 K N -1.166 119.060 120.400 -0.291 0.000 2.395 503 K HA 0.671 4.991 4.320 0.000 0.000 0.245 503 K C -0.834 175.761 176.600 -0.009 0.000 1.017 503 K CA -0.480 55.733 56.287 -0.124 0.000 0.852 503 K CB 2.288 34.739 32.500 -0.083 0.000 1.311 503 K HN 0.224 nan 8.250 nan 0.000 0.452 504 c N 3.689 122.291 118.600 0.002 0.000 2.621 504 c HA 0.384 4.955 4.570 0.000 0.000 0.272 504 c C -2.486 171.615 174.090 0.017 0.000 1.119 504 c CA -2.029 54.317 56.329 0.028 0.000 1.593 504 c CB -0.530 41.984 42.510 0.007 0.000 1.749 504 c HN 0.459 nan 8.230 nan 0.000 0.420 505 P HA 0.359 nan 4.420 nan 0.000 0.282 505 P C -0.693 176.599 177.300 -0.013 0.000 1.274 505 P CA 0.368 63.475 63.100 0.012 0.000 0.770 505 P CB 0.699 32.415 31.700 0.026 0.000 0.867 506 I N -0.229 120.327 120.570 -0.023 0.000 2.647 506 I HA 0.337 4.507 4.170 0.000 0.000 0.295 506 I C 1.398 177.505 176.117 -0.016 0.000 1.078 506 I CA -1.501 59.779 61.300 -0.033 0.000 1.048 506 I CB 2.067 40.039 38.000 -0.046 0.000 1.239 506 I HN 0.072 nan 8.210 nan 0.000 0.421 507 M N 2.830 122.429 119.600 -0.002 0.000 2.144 507 M HA -0.211 4.270 4.480 0.000 0.000 0.260 507 M C 2.262 178.582 176.300 0.034 0.000 1.067 507 M CA 2.675 57.998 55.300 0.038 0.000 1.095 507 M CB -0.357 32.288 32.600 0.076 0.000 1.365 507 M HN 0.961 nan 8.290 nan 0.000 0.406 508 A N 0.250 123.076 122.820 0.010 0.000 1.908 508 A HA -0.194 4.126 4.320 0.000 0.000 0.218 508 A C 1.726 179.304 177.584 -0.010 0.000 1.181 508 A CA 2.018 54.054 52.037 -0.002 0.000 0.627 508 A CB -0.619 18.371 19.000 -0.016 0.000 0.818 508 A HN 0.447 nan 8.150 nan 0.000 0.445 509 D N -0.971 119.419 120.400 -0.017 0.000 2.194 509 D HA -0.070 4.570 4.640 0.000 0.000 0.204 509 D C 2.102 178.383 176.300 -0.032 0.000 0.964 509 D CA 0.997 54.981 54.000 -0.026 0.000 0.846 509 D CB -0.291 40.490 40.800 -0.031 0.000 0.962 509 D HN 0.593 nan 8.370 nan 0.000 0.490 510 Q N 0.008 119.793 119.800 -0.025 0.000 2.084 510 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 510 Q C 2.348 178.328 176.000 -0.034 0.000 0.978 510 Q CA 1.147 56.925 55.803 -0.043 0.000 0.844 510 Q CB -0.041 28.683 28.738 -0.023 0.000 0.898 510 Q HN 0.250 nan 8.270 nan 0.000 0.426 511 c N -0.042 118.580 118.600 0.036 0.000 2.429 511 c HA -0.118 4.452 4.570 0.000 0.000 0.277 511 c C 2.442 176.602 174.090 0.118 0.000 1.262 511 c CA 0.475 56.888 56.329 0.139 0.000 1.733 511 c CB -0.771 41.808 42.510 0.114 0.000 2.010 511 c HN 0.512 nan 8.230 nan 0.000 0.483 512 I N 1.200 121.788 120.570 0.030 0.000 2.315 512 I HA -0.182 3.988 4.170 0.000 0.000 0.248 512 I C 2.682 178.778 176.117 -0.035 0.000 1.117 512 I CA 1.528 62.833 61.300 0.008 0.000 1.404 512 I CB -0.458 37.532 38.000 -0.017 0.000 1.071 512 I HN 0.269 nan 8.210 nan 0.000 0.419 513 A N 0.430 123.203 122.820 -0.079 0.000 2.067 513 A HA -0.072 4.248 4.320 0.000 0.000 0.219 513 A C 2.197 179.646 177.584 -0.225 0.000 1.158 513 A CA 1.258 53.217 52.037 -0.131 0.000 0.661 513 A CB -0.420 18.499 19.000 -0.135 0.000 0.801 513 A HN 0.406 nan 8.150 nan 0.000 0.452 514 L N -3.173 117.861 121.223 -0.315 0.000 2.286 514 L HA 0.174 4.514 4.340 0.000 0.000 0.203 514 L C 1.417 177.928 176.870 -0.598 0.000 1.068 514 L CA 0.641 55.098 54.840 -0.638 0.000 0.811 514 L CB -0.073 41.395 42.059 -0.985 0.000 0.989 514 L HN 0.378 nan 8.230 nan 0.000 0.467 515 F N -0.130 119.822 119.950 0.003 0.000 2.661 515 F HA 0.484 5.011 4.527 0.000 0.000 0.306 515 F C 1.238 177.033 175.800 -0.009 0.000 1.094 515 F CA 0.031 58.042 58.000 0.019 0.000 1.254 515 F CB 0.275 39.277 39.000 0.003 0.000 1.040 515 F HN 0.072 nan 8.300 nan 0.000 0.562 516 G N 0.914 109.767 108.800 0.088 0.000 2.796 516 G HA2 -0.174 3.786 3.960 0.000 0.000 0.571 516 G HA3 -0.174 3.786 3.960 0.000 0.000 0.571 516 G C -2.906 172.015 174.900 0.035 0.000 1.370 516 G CA -1.560 43.567 45.100 0.045 0.000 0.856 516 G HN -0.032 nan 8.290 nan 0.000 0.538 517 P HA 0.366 nan 4.420 nan 0.000 0.266 517 P C 1.186 178.480 177.300 -0.010 0.000 1.195 517 P CA 2.218 65.314 63.100 -0.005 0.000 0.768 517 P CB 0.683 32.377 31.700 -0.009 0.000 0.838 518 G N 1.335 110.116 108.800 -0.031 0.000 2.284 518 G HA2 -0.212 3.748 3.960 0.000 0.000 0.230 518 G HA3 -0.212 3.748 3.960 0.000 0.000 0.230 518 G C 0.444 175.275 174.900 -0.115 0.000 1.021 518 G CA -0.018 45.051 45.100 -0.053 0.000 0.619 518 G HN 0.849 nan 8.290 nan 0.000 0.510 519 A N 1.080 123.843 122.820 -0.095 0.000 2.520 519 A HA 0.634 4.954 4.320 0.000 0.000 0.245 519 A C 0.836 178.275 177.584 -0.242 0.000 1.072 519 A CA 1.774 53.709 52.037 -0.170 0.000 0.761 519 A CB 0.084 19.091 19.000 0.013 0.000 1.004 519 A HN 1.965 nan 8.150 nan 0.000 0.499 520 T N -0.780 113.475 114.554 -0.499 0.000 2.907 520 T HA 0.608 4.958 4.350 0.000 0.000 0.290 520 T C -0.336 174.162 174.700 -0.336 0.000 1.066 520 T CA -0.734 61.116 62.100 -0.417 0.000 1.012 520 T CB 0.899 69.470 68.868 -0.494 0.000 1.184 520 T HN 0.655 nan 8.240 nan 0.000 0.522 521 V N 2.565 122.438 119.914 -0.069 0.000 2.637 521 V HA 0.312 4.432 4.120 0.000 0.000 0.296 521 V C 1.027 177.296 176.094 0.292 0.000 1.046 521 V CA -0.464 61.917 62.300 0.136 0.000 1.066 521 V CB 0.852 32.797 31.823 0.203 0.000 0.968 521 V HN 1.074 nan 8.190 nan 0.000 0.483 522 S N 3.406 119.348 115.700 0.402 0.000 2.589 522 S HA 0.175 4.645 4.470 0.000 0.000 0.265 522 S C 0.251 175.123 174.600 0.454 0.000 1.342 522 S CA -0.627 57.857 58.200 0.474 0.000 1.005 522 S CB 0.387 63.756 63.200 0.283 0.000 0.909 522 S HN 0.875 nan 8.310 nan 0.000 0.555 523 Q N 0.977 120.957 119.800 0.300 0.000 2.474 523 Q HA 0.124 4.464 4.340 0.000 0.000 0.256 523 Q C -0.203 175.982 176.000 0.307 0.000 1.048 523 Q CA -0.448 55.490 55.803 0.226 0.000 0.922 523 Q CB 0.277 29.077 28.738 0.103 0.000 1.288 523 Q HN 0.445 nan 8.270 nan 0.000 0.484 524 D N 1.601 122.115 120.400 0.190 0.000 2.149 524 D HA -0.242 4.398 4.640 0.000 0.000 0.194 524 D C 1.896 178.324 176.300 0.213 0.000 1.001 524 D CA 2.073 56.166 54.000 0.155 0.000 0.849 524 D CB -0.601 40.205 40.800 0.011 0.000 0.939 524 D HN 0.732 nan 8.370 nan 0.000 0.449 525 A N 0.391 123.277 122.820 0.109 0.000 1.958 525 A HA -0.277 4.043 4.320 0.000 0.000 0.221 525 A C 2.537 180.135 177.584 0.023 0.000 1.178 525 A CA 1.711 53.772 52.037 0.040 0.000 0.642 525 A CB -1.093 17.913 19.000 0.010 0.000 0.816 525 A HN 0.402 nan 8.150 nan 0.000 0.453 526 c N -1.845 116.789 118.600 0.057 0.000 2.429 526 c HA -0.100 4.470 4.570 0.000 0.000 0.277 526 c C 2.262 176.057 174.090 -0.491 0.000 1.262 526 c CA 0.838 57.087 56.329 -0.134 0.000 1.733 526 c CB -1.799 40.553 42.510 -0.262 0.000 2.010 526 c HN 0.657 nan 8.230 nan 0.000 0.483 527 F N 1.019 120.737 119.950 -0.386 0.000 2.449 527 F HA -0.139 4.388 4.527 0.000 0.000 0.299 527 F C 2.442 178.142 175.800 -0.167 0.000 1.092 527 F CA 0.957 58.769 58.000 -0.314 0.000 1.446 527 F CB -0.812 38.166 39.000 -0.037 0.000 1.084 527 F HN 0.339 nan 8.300 nan 0.000 0.567 528 Q N -0.747 119.026 119.800 -0.045 0.000 2.364 528 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 528 Q C 1.909 177.817 176.000 -0.153 0.000 0.970 528 Q CA 0.948 56.687 55.803 -0.108 0.000 0.888 528 Q CB -0.612 28.006 28.738 -0.200 0.000 0.951 528 Q HN 0.448 nan 8.270 nan 0.000 0.469 529 F N 1.046 120.933 119.950 -0.106 0.000 2.604 529 F HA -0.060 4.467 4.527 0.000 0.000 0.298 529 F C 1.710 177.549 175.800 0.065 0.000 1.131 529 F CA 0.395 58.404 58.000 0.014 0.000 1.457 529 F CB 0.057 39.146 39.000 0.148 0.000 1.095 529 F HN 0.109 nan 8.300 nan 0.000 0.574 530 N N 0.108 118.945 118.700 0.228 0.000 2.463 530 N HA -0.024 4.716 4.740 0.000 0.000 0.181 530 N C 1.612 177.192 175.510 0.115 0.000 1.078 530 N CA 0.464 53.631 53.050 0.196 0.000 0.902 530 N CB -0.131 38.498 38.487 0.236 0.000 0.970 530 N HN 0.336 nan 8.380 nan 0.000 0.451 531 R N 0.842 121.384 120.500 0.070 0.000 2.236 531 R HA -0.008 4.332 4.340 0.000 0.000 0.208 531 R C 1.760 178.079 176.300 0.032 0.000 1.036 531 R CA 0.279 56.402 56.100 0.038 0.000 1.001 531 R CB 0.023 30.323 30.300 -0.001 0.000 0.896 531 R HN 0.408 nan 8.270 nan 0.000 0.464 532 E N 0.639 120.860 120.200 0.034 0.000 2.048 532 E HA -0.249 4.101 4.350 0.000 0.000 0.202 532 E C 1.075 177.689 176.600 0.024 0.000 1.021 532 E CA 1.937 58.350 56.400 0.022 0.000 0.825 532 E CB -0.131 29.576 29.700 0.011 0.000 0.756 532 E HN 0.422 nan 8.360 nan 0.000 0.454 533 G N 0.657 109.487 108.800 0.050 0.000 2.176 533 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 533 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 533 G C 0.272 175.196 174.900 0.040 0.000 0.979 533 G CA 0.410 45.553 45.100 0.072 0.000 0.641 533 G HN 0.278 nan 8.290 nan 0.000 0.530 534 N N -0.781 117.922 118.700 0.005 0.000 2.531 534 N HA 0.263 5.003 4.740 0.000 0.000 0.301 534 N C 1.427 176.949 175.510 0.021 0.000 1.310 534 N CA -0.152 52.890 53.050 -0.012 0.000 0.949 534 N CB -0.099 38.376 38.487 -0.020 0.000 1.111 534 N HN 0.067 nan 8.380 nan 0.000 0.565 535 H N 0.558 119.594 119.070 -0.057 0.000 2.291 535 H HA -0.278 4.278 4.556 0.000 0.000 0.275 535 H C 1.751 177.153 175.328 0.123 0.000 1.115 535 H CA 3.225 59.270 56.048 -0.004 0.000 1.200 535 H CB -0.283 29.460 29.762 -0.031 0.000 1.444 535 H HN 0.713 nan 8.280 nan 0.000 0.576 536 Y N -1.167 119.309 120.300 0.294 0.000 2.479 536 Y HA 0.385 4.936 4.550 0.000 0.000 0.283 536 Y C 1.527 177.452 175.900 0.042 0.000 1.109 536 Y CA 0.216 58.420 58.100 0.174 0.000 1.239 536 Y CB -0.345 38.111 38.460 -0.008 0.000 1.108 536 Y HN 0.161 nan 8.280 nan 0.000 0.548 537 G N 1.422 109.841 108.800 -0.634 0.000 2.448 537 G HA2 0.442 4.402 3.960 0.000 0.000 0.309 537 G HA3 0.442 4.402 3.960 0.000 0.000 0.309 537 G C -1.357 173.562 174.900 0.032 0.000 1.027 537 G CA -0.074 44.899 45.100 -0.212 0.000 1.104 537 G HN 0.549 nan 8.290 nan 0.000 0.428 538 Y N -1.310 119.028 120.300 0.063 0.000 2.818 538 Y HA 0.491 5.041 4.550 0.000 0.000 0.341 538 Y C 0.006 175.959 175.900 0.087 0.000 1.283 538 Y CA -1.384 56.748 58.100 0.053 0.000 1.075 538 Y CB 0.368 38.839 38.460 0.018 0.000 1.370 538 Y HN 0.151 nan 8.280 nan 0.000 0.448 539 c N 0.408 119.205 118.600 0.328 0.000 2.820 539 c HA 0.519 5.089 4.570 0.000 0.000 0.323 539 c C 0.248 174.504 174.090 0.276 0.000 1.279 539 c CA 0.839 57.295 56.329 0.212 0.000 1.790 539 c CB -0.494 42.099 42.510 0.139 0.000 2.328 539 c HN 0.849 nan 8.230 nan 0.000 0.579 540 R N -0.873 119.853 120.500 0.377 0.000 2.780 540 R HA 0.396 4.737 4.340 0.000 0.000 0.280 540 R C -2.036 174.312 176.300 0.080 0.000 1.016 540 R CA -0.774 55.472 56.100 0.244 0.000 0.854 540 R CB 0.588 30.964 30.300 0.127 0.000 1.293 540 R HN -0.056 nan 8.270 nan 0.000 0.483 541 K N 0.289 120.699 120.400 0.017 0.000 2.182 541 K HA 0.179 4.499 4.320 0.000 0.000 0.262 541 K C -0.046 176.535 176.600 -0.031 0.000 0.957 541 K CA -0.723 55.520 56.287 -0.075 0.000 0.842 541 K CB 2.053 34.502 32.500 -0.084 0.000 1.099 541 K HN 0.623 nan 8.250 nan 0.000 0.438 542 E N 2.034 122.208 120.200 -0.044 0.000 2.086 542 E HA -0.108 4.242 4.350 0.000 0.000 0.190 542 E C 0.524 177.111 176.600 -0.022 0.000 0.975 542 E CA 1.829 58.215 56.400 -0.023 0.000 0.813 542 E CB 0.477 30.161 29.700 -0.025 0.000 0.768 542 E HN 0.614 nan 8.360 nan 0.000 0.457 543 Q N -2.441 117.338 119.800 -0.035 0.000 1.835 543 Q HA 0.258 4.598 4.340 0.000 0.000 0.148 543 Q C 0.514 176.488 176.000 -0.043 0.000 0.545 543 Q CA 0.063 55.849 55.803 -0.029 0.000 0.840 543 Q CB 0.413 29.137 28.738 -0.023 0.000 0.985 543 Q HN 0.026 nan 8.270 nan 0.000 0.258 544 N N 0.249 118.918 118.700 -0.052 0.000 2.160 544 N HA 0.083 4.824 4.740 0.000 0.000 0.226 544 N C -0.734 174.721 175.510 -0.091 0.000 1.256 544 N CA 0.328 53.340 53.050 -0.064 0.000 0.890 544 N CB 2.093 40.552 38.487 -0.046 0.000 1.116 544 N HN 0.087 nan 8.380 nan 0.000 0.517 545 T N 0.671 115.168 114.554 -0.096 0.000 2.807 545 T HA 0.354 4.704 4.350 0.000 0.000 0.279 545 T C -0.657 173.944 174.700 -0.165 0.000 0.993 545 T CA -0.498 61.533 62.100 -0.115 0.000 0.970 545 T CB 1.131 69.955 68.868 -0.075 0.000 0.950 545 T HN -0.124 nan 8.240 nan 0.000 0.441 546 K N 4.594 124.847 120.400 -0.245 0.000 2.234 546 K HA 0.491 4.811 4.320 0.000 0.000 0.282 546 K C -0.306 176.197 176.600 -0.161 0.000 1.039 546 K CA -0.404 55.661 56.287 -0.370 0.000 0.928 546 K CB 1.032 33.107 32.500 -0.710 0.000 1.039 546 K HN 0.571 nan 8.250 nan 0.000 0.470 547 I N 2.619 123.147 120.570 -0.070 0.000 2.359 547 I HA 0.248 4.419 4.170 0.000 0.000 0.294 547 I C 0.378 176.557 176.117 0.103 0.000 0.987 547 I CA -0.798 60.513 61.300 0.019 0.000 1.225 547 I CB 1.674 39.690 38.000 0.027 0.000 1.366 547 I HN 0.644 nan 8.210 nan 0.000 0.466 548 A N 5.419 128.289 122.820 0.083 0.000 2.366 548 A HA 0.326 4.646 4.320 0.000 0.000 0.249 548 A C -0.082 177.558 177.584 0.093 0.000 1.084 548 A CA -0.312 51.788 52.037 0.105 0.000 0.794 548 A CB 0.234 19.272 19.000 0.064 0.000 1.034 548 A HN 0.840 nan 8.150 nan 0.000 0.491 549 c N 1.609 120.269 118.600 0.099 0.000 2.539 549 c HA 0.417 4.987 4.570 0.000 0.000 0.392 549 c C 0.617 174.738 174.090 0.052 0.000 1.269 549 c CA -0.650 55.727 56.329 0.080 0.000 2.250 549 c CB -0.291 42.275 42.510 0.095 0.000 2.584 549 c HN 0.798 nan 8.230 nan 0.000 0.589 550 E N 2.432 122.655 120.200 0.038 0.000 2.319 550 E HA 0.173 4.523 4.350 0.000 0.000 0.268 550 E C -1.526 175.085 176.600 0.019 0.000 1.050 550 E CA -1.902 54.511 56.400 0.022 0.000 0.878 550 E CB 0.230 29.939 29.700 0.015 0.000 1.066 550 E HN 0.341 nan 8.360 nan 0.000 0.406 551 P HA -0.249 nan 4.420 nan 0.000 0.219 551 P C 1.212 178.513 177.300 0.001 0.000 1.153 551 P CA 1.704 64.806 63.100 0.002 0.000 0.865 551 P CB 0.382 32.078 31.700 -0.006 0.000 0.788 552 Q N -0.850 118.950 119.800 -0.000 0.000 2.245 552 Q HA -0.082 4.259 4.340 0.000 0.000 0.201 552 Q C 0.727 176.725 176.000 -0.004 0.000 0.955 552 Q CA 1.249 57.048 55.803 -0.007 0.000 0.870 552 Q CB -0.506 28.227 28.738 -0.008 0.000 0.945 552 Q HN 0.224 nan 8.270 nan 0.000 0.461 553 D N -0.577 119.830 120.400 0.011 0.000 2.491 553 D HA 0.009 4.649 4.640 0.000 0.000 0.228 553 D C 1.044 177.374 176.300 0.050 0.000 1.183 553 D CA -0.008 54.004 54.000 0.020 0.000 0.827 553 D CB 0.494 41.310 40.800 0.027 0.000 0.989 553 D HN 0.065 nan 8.370 nan 0.000 0.494 554 V N 0.881 120.824 119.914 0.050 0.000 2.407 554 V HA -0.212 3.908 4.120 0.000 0.000 0.248 554 V C 1.677 177.877 176.094 0.178 0.000 1.055 554 V CA 1.678 64.040 62.300 0.105 0.000 1.049 554 V CB -0.134 31.736 31.823 0.079 0.000 0.662 554 V HN 0.090 nan 8.190 nan 0.000 0.455 555 K N -1.295 119.139 120.400 0.056 0.000 2.546 555 K HA 0.094 4.414 4.320 0.000 0.000 0.198 555 K C 0.892 177.553 176.600 0.102 0.000 1.028 555 K CA 0.271 56.565 56.287 0.012 0.000 1.150 555 K CB -0.213 32.114 32.500 -0.289 0.000 0.876 555 K HN 0.458 nan 8.250 nan 0.000 0.508 556 c N 0.004 118.672 118.600 0.114 0.000 2.994 556 c HA 0.262 4.832 4.570 0.000 0.000 0.284 556 c C 1.257 175.404 174.090 0.094 0.000 1.404 556 c CA -0.881 55.495 56.329 0.078 0.000 1.775 556 c CB -0.343 42.183 42.510 0.027 0.000 2.458 556 c HN 0.572 nan 8.230 nan 0.000 0.593 557 G N 0.396 109.284 108.800 0.147 0.000 3.310 557 G HA2 0.447 4.407 3.960 0.000 0.000 0.176 557 G HA3 0.447 4.407 3.960 0.000 0.000 0.176 557 G C -0.318 174.612 174.900 0.051 0.000 1.307 557 G CA -0.372 44.773 45.100 0.075 0.000 0.935 557 G HN 0.267 nan 8.290 nan 0.000 0.628 558 R N -0.351 120.134 120.500 -0.025 0.000 2.570 558 R HA 0.265 4.605 4.340 0.000 0.000 0.277 558 R C -0.320 175.921 176.300 -0.098 0.000 1.039 558 R CA -0.312 55.719 56.100 -0.114 0.000 1.065 558 R CB 0.139 30.329 30.300 -0.183 0.000 0.964 558 R HN 0.300 nan 8.270 nan 0.000 0.428 559 L N 5.345 126.483 121.223 -0.143 0.000 2.326 559 L HA 0.348 4.688 4.340 0.000 0.000 0.278 559 L C -1.400 175.245 176.870 -0.375 0.000 1.092 559 L CA -0.034 54.777 54.840 -0.048 0.000 0.810 559 L CB 0.566 42.659 42.059 0.057 0.000 1.153 559 L HN 0.575 nan 8.230 nan 0.000 0.439 560 Y N 3.964 124.078 120.300 -0.310 0.000 2.352 560 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 560 Y C 0.279 176.115 175.900 -0.108 0.000 0.992 560 Y CA -0.487 57.420 58.100 -0.322 0.000 1.100 560 Y CB 1.494 39.563 38.460 -0.652 0.000 1.192 560 Y HN 0.655 nan 8.280 nan 0.000 0.458 561 c N 2.749 121.345 118.600 -0.007 0.000 3.259 561 c HA 0.830 5.400 4.570 0.000 0.000 0.328 561 c C -1.035 172.999 174.090 -0.094 0.000 1.425 561 c CA -1.340 54.951 56.329 -0.062 0.000 1.465 561 c CB 1.636 44.070 42.510 -0.128 0.000 1.890 561 c HN 0.763 nan 8.230 nan 0.000 0.450 562 F N -0.759 119.052 119.950 -0.232 0.000 2.665 562 F HA 0.749 5.277 4.527 0.000 0.000 0.308 562 F C -3.199 172.500 175.800 -0.169 0.000 1.112 562 F CA -2.068 55.796 58.000 -0.226 0.000 0.972 562 F CB 0.553 39.479 39.000 -0.124 0.000 1.295 562 F HN 0.377 nan 8.300 nan 0.000 0.440 563 P HA 0.201 nan 4.420 nan 0.000 0.277 563 P C -0.327 177.028 177.300 0.091 0.000 1.240 563 P CA -0.342 62.736 63.100 -0.037 0.000 0.798 563 P CB 1.290 32.980 31.700 -0.017 0.000 0.979 564 N N -0.220 118.488 118.700 0.012 0.000 2.521 564 N HA -0.066 4.674 4.740 0.000 0.000 0.188 564 N C 0.533 176.090 175.510 0.078 0.000 1.146 564 N CA -0.345 52.747 53.050 0.070 0.000 0.893 564 N CB -0.028 38.464 38.487 0.009 0.000 0.975 564 N HN 0.218 nan 8.380 nan 0.000 0.451 565 S N 1.814 117.549 115.700 0.058 0.000 2.546 565 S HA 0.067 4.538 4.470 0.000 0.000 0.290 565 S C -1.390 173.234 174.600 0.040 0.000 1.262 565 S CA -1.227 56.996 58.200 0.039 0.000 1.083 565 S CB 0.847 64.062 63.200 0.025 0.000 0.859 565 S HN 0.118 nan 8.310 nan 0.000 0.495 566 P HA -0.058 nan 4.420 nan 0.000 0.222 566 P C 0.515 177.820 177.300 0.008 0.000 1.142 566 P CA 0.925 64.036 63.100 0.019 0.000 0.788 566 P CB 0.157 31.865 31.700 0.013 0.000 0.767 567 E N -1.628 118.576 120.200 0.007 0.000 2.474 567 E HA 0.009 4.359 4.350 0.000 0.000 0.194 567 E C 0.525 177.122 176.600 -0.006 0.000 1.041 567 E CA -0.056 56.343 56.400 -0.001 0.000 0.874 567 E CB -0.828 28.871 29.700 -0.002 0.000 0.914 567 E HN 0.221 nan 8.360 nan 0.000 0.498 568 N N 1.225 119.926 118.700 0.003 0.000 2.468 568 N HA -0.032 4.708 4.740 0.000 0.000 0.265 568 N C 0.240 175.732 175.510 -0.031 0.000 1.199 568 N CA 0.463 53.511 53.050 -0.004 0.000 0.928 568 N CB 0.554 39.061 38.487 0.034 0.000 1.059 568 N HN -0.122 nan 8.380 nan 0.000 0.467 569 K N 1.418 121.792 120.400 -0.043 0.000 2.373 569 K HA 0.211 4.531 4.320 0.000 0.000 0.200 569 K C -0.523 176.031 176.600 -0.078 0.000 1.054 569 K CA -0.151 56.101 56.287 -0.057 0.000 1.065 569 K CB 0.348 32.821 32.500 -0.045 0.000 0.886 569 K HN 0.528 nan 8.250 nan 0.000 0.546 570 N N 2.136 120.787 118.700 -0.082 0.000 2.408 570 N HA 0.126 4.866 4.740 0.000 0.000 0.280 570 N C -2.105 173.327 175.510 -0.131 0.000 1.002 570 N CA -1.419 51.573 53.050 -0.097 0.000 0.907 570 N CB 1.645 40.077 38.487 -0.092 0.000 1.161 570 N HN -0.099 nan 8.380 nan 0.000 0.488 571 P HA 0.091 nan 4.420 nan 0.000 0.230 571 P C -0.222 177.030 177.300 -0.080 0.000 1.168 571 P CA 0.339 63.296 63.100 -0.238 0.000 0.793 571 P CB 0.425 32.002 31.700 -0.205 0.000 0.851 572 c N 1.845 120.414 118.600 -0.052 0.000 2.301 572 c HA 0.528 5.098 4.570 0.000 0.000 0.323 572 c C -0.057 173.989 174.090 -0.073 0.000 1.265 572 c CA -0.791 55.537 56.329 -0.001 0.000 1.503 572 c CB 0.052 42.545 42.510 -0.027 0.000 2.195 572 c HN 0.195 nan 8.230 nan 0.000 0.477 573 N N 2.325 120.971 118.700 -0.090 0.000 2.229 573 N HA 0.779 5.519 4.740 0.000 0.000 0.298 573 N C -1.072 174.291 175.510 -0.246 0.000 1.114 573 N CA -0.399 52.516 53.050 -0.226 0.000 0.776 573 N CB 2.636 40.920 38.487 -0.337 0.000 1.501 573 N HN 0.727 nan 8.380 nan 0.000 0.474 574 I N -2.061 118.399 120.570 -0.184 0.000 2.934 574 I HA 0.519 4.689 4.170 0.000 0.000 0.306 574 I C -1.325 174.958 176.117 0.276 0.000 1.110 574 I CA -0.986 60.289 61.300 -0.043 0.000 1.019 574 I CB 1.799 39.584 38.000 -0.357 0.000 1.227 574 I HN 0.462 nan 8.210 nan 0.000 0.434 575 Y N 3.890 124.302 120.300 0.188 0.000 2.335 575 Y HA 0.627 5.177 4.550 0.000 0.000 0.339 575 Y C -1.656 174.284 175.900 0.068 0.000 0.987 575 Y CA -0.528 57.604 58.100 0.054 0.000 1.140 575 Y CB 1.019 39.322 38.460 -0.261 0.000 1.173 575 Y HN 0.700 nan 8.280 nan 0.000 0.486 576 Y N 4.583 124.833 120.300 -0.083 0.000 2.442 576 Y HA 0.509 5.059 4.550 0.000 0.000 0.344 576 Y C -1.271 174.585 175.900 -0.072 0.000 0.976 576 Y CA -0.802 57.305 58.100 0.011 0.000 1.040 576 Y CB 1.950 40.424 38.460 0.023 0.000 1.228 576 Y HN 0.502 nan 8.280 nan 0.000 0.451 577 S N 7.813 123.064 115.700 -0.748 0.000 2.707 577 S HA 0.382 4.852 4.470 0.000 0.000 0.312 577 S C -2.189 171.984 174.600 -0.712 0.000 1.116 577 S CA -1.751 56.135 58.200 -0.524 0.000 1.078 577 S CB 1.245 64.324 63.200 -0.201 0.000 0.997 577 S HN 0.616 nan 8.310 nan 0.000 0.477 578 P HA -0.089 nan 4.420 nan 0.000 0.228 578 P C 0.653 177.891 177.300 -0.103 0.000 1.151 578 P CA 0.952 63.974 63.100 -0.130 0.000 0.770 578 P CB -0.057 31.715 31.700 0.120 0.000 0.786 579 N N -0.452 118.169 118.700 -0.133 0.000 2.135 579 N HA -0.065 4.675 4.740 0.000 0.000 0.186 579 N C 0.629 176.087 175.510 -0.086 0.000 1.027 579 N CA 0.692 53.689 53.050 -0.089 0.000 0.849 579 N CB -0.025 38.410 38.487 -0.086 0.000 1.002 579 N HN 0.057 nan 8.380 nan 0.000 0.425 580 D N -0.011 120.320 120.400 -0.115 0.000 2.358 580 D HA 0.088 4.728 4.640 0.000 0.000 0.253 580 D C -0.275 175.963 176.300 -0.104 0.000 1.288 580 D CA -0.099 53.854 54.000 -0.079 0.000 0.950 580 D CB 0.874 41.642 40.800 -0.055 0.000 1.197 580 D HN 0.069 nan 8.370 nan 0.000 0.550 581 E N 1.380 121.542 120.200 -0.063 0.000 2.333 581 E HA -0.156 4.194 4.350 0.000 0.000 0.198 581 E C 0.937 177.604 176.600 0.112 0.000 1.007 581 E CA 0.478 56.887 56.400 0.014 0.000 0.845 581 E CB 0.486 30.304 29.700 0.196 0.000 0.766 581 E HN 0.449 nan 8.360 nan 0.000 0.507 582 D N 1.341 121.783 120.400 0.070 0.000 2.277 582 D HA -0.085 4.555 4.640 0.000 0.000 0.208 582 D C 0.590 176.901 176.300 0.019 0.000 0.962 582 D CA 0.409 54.452 54.000 0.072 0.000 0.865 582 D CB 0.230 41.061 40.800 0.052 0.000 0.939 582 D HN -0.103 nan 8.370 nan 0.000 0.510 583 K N -0.335 120.060 120.400 -0.008 0.000 2.416 583 K HA 0.248 4.568 4.320 0.000 0.000 0.283 583 K C 0.726 177.319 176.600 -0.013 0.000 1.037 583 K CA 1.014 57.275 56.287 -0.044 0.000 0.995 583 K CB 0.368 32.862 32.500 -0.010 0.000 0.938 583 K HN 0.082 nan 8.250 nan 0.000 0.475 584 G N 3.335 112.060 108.800 -0.126 0.000 2.195 584 G HA2 -0.187 3.773 3.960 0.000 0.000 0.224 584 G HA3 -0.187 3.773 3.960 0.000 0.000 0.224 584 G C -0.083 174.783 174.900 -0.057 0.000 0.990 584 G CA -0.030 45.017 45.100 -0.088 0.000 0.639 584 G HN 0.463 nan 8.290 nan 0.000 0.514 585 M N 1.226 120.799 119.600 -0.045 0.000 2.288 585 M HA 0.458 4.938 4.480 0.000 0.000 0.334 585 M C 1.113 177.400 176.300 -0.021 0.000 1.150 585 M CA -0.640 54.639 55.300 -0.035 0.000 1.118 585 M CB 1.263 33.852 32.600 -0.018 0.000 1.501 585 M HN -0.052 nan 8.290 nan 0.000 0.462 586 V N 3.759 123.681 119.914 0.015 0.000 2.584 586 V HA -0.074 4.046 4.120 0.000 0.000 0.303 586 V C 0.833 176.921 176.094 -0.011 0.000 1.035 586 V CA 0.021 62.337 62.300 0.026 0.000 1.172 586 V CB -0.502 31.363 31.823 0.070 0.000 0.896 586 V HN 0.612 nan 8.190 nan 0.000 0.486 587 L N 7.098 128.303 121.223 -0.029 0.000 2.483 587 L HA 0.203 4.544 4.340 0.000 0.000 0.275 587 L C -2.019 174.790 176.870 -0.100 0.000 1.220 587 L CA -1.376 53.435 54.840 -0.047 0.000 0.833 587 L CB 0.140 42.176 42.059 -0.038 0.000 1.102 587 L HN 0.443 nan 8.230 nan 0.000 0.490 588 P HA 0.069 nan 4.420 nan 0.000 0.269 588 P C 0.620 177.514 177.300 -0.677 0.000 1.209 588 P CA 0.487 63.395 63.100 -0.320 0.000 0.776 588 P CB 0.779 32.351 31.700 -0.213 0.000 0.876 589 G N 1.103 109.479 108.800 -0.706 0.000 2.184 589 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 589 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 589 G C 0.311 175.101 174.900 -0.183 0.000 0.975 589 G CA 0.321 45.069 45.100 -0.588 0.000 0.642 589 G HN 0.601 nan 8.290 nan 0.000 0.536 590 T N 1.063 115.521 114.554 -0.160 0.000 2.916 590 T HA 0.341 4.692 4.350 0.000 0.000 0.303 590 T C 0.633 175.308 174.700 -0.043 0.000 1.025 590 T CA 0.349 62.408 62.100 -0.068 0.000 1.142 590 T CB 1.368 70.204 68.868 -0.054 0.000 0.947 590 T HN 0.450 nan 8.240 nan 0.000 0.544 591 K N 2.044 122.423 120.400 -0.035 0.000 2.402 591 K HA 0.070 4.390 4.320 0.000 0.000 0.285 591 K C 0.939 177.506 176.600 -0.055 0.000 1.054 591 K CA -0.440 55.823 56.287 -0.039 0.000 1.001 591 K CB -0.152 32.228 32.500 -0.199 0.000 0.946 591 K HN 0.886 nan 8.250 nan 0.000 0.473 592 c N 2.216 120.795 118.600 -0.035 0.000 3.065 592 c HA 0.628 5.198 4.570 0.000 0.000 0.285 592 c C 0.645 174.697 174.090 -0.063 0.000 1.257 592 c CA -0.207 56.083 56.329 -0.066 0.000 1.691 592 c CB -0.835 41.639 42.510 -0.061 0.000 2.089 592 c HN 0.699 nan 8.230 nan 0.000 0.630 593 A N 0.445 123.254 122.820 -0.019 0.000 2.599 593 A HA 0.522 4.842 4.320 0.000 0.000 0.290 593 A C 0.540 178.151 177.584 0.044 0.000 1.101 593 A CA 0.515 52.547 52.037 -0.008 0.000 0.674 593 A CB -0.023 18.970 19.000 -0.011 0.000 1.277 593 A HN 0.018 nan 8.150 nan 0.000 0.419 594 D N -0.183 120.237 120.400 0.034 0.000 2.347 594 D HA -0.223 4.417 4.640 0.000 0.000 0.189 594 D C 0.855 177.262 176.300 0.179 0.000 1.020 594 D CA 2.315 56.356 54.000 0.067 0.000 0.875 594 D CB 0.089 40.915 40.800 0.044 0.000 0.928 594 D HN 0.540 nan 8.370 nan 0.000 0.454 595 R N -0.943 119.660 120.500 0.172 0.000 2.635 595 R HA 0.336 4.676 4.340 0.000 0.000 0.393 595 R C -0.386 175.959 176.300 0.076 0.000 1.070 595 R CA -0.316 55.899 56.100 0.192 0.000 1.118 595 R CB 1.154 31.487 30.300 0.055 0.000 1.341 595 R HN -0.009 nan 8.270 nan 0.000 0.628 596 K N 0.400 120.895 120.400 0.158 0.000 2.482 596 K HA 0.829 5.149 4.320 0.000 0.000 0.257 596 K C -1.195 175.442 176.600 0.061 0.000 0.969 596 K CA -0.965 55.338 56.287 0.027 0.000 0.842 596 K CB 2.626 35.116 32.500 -0.016 0.000 1.359 596 K HN 0.103 nan 8.250 nan 0.000 0.441 597 A N 0.614 123.382 122.820 -0.085 0.000 2.539 597 A HA 0.524 4.844 4.320 0.000 0.000 0.296 597 A C -0.889 176.583 177.584 -0.186 0.000 1.073 597 A CA -0.705 51.269 52.037 -0.105 0.000 0.700 597 A CB 0.945 19.878 19.000 -0.113 0.000 1.296 597 A HN 0.796 nan 8.150 nan 0.000 0.405 598 c N 1.065 119.575 118.600 -0.149 0.000 2.648 598 c HA 0.493 5.063 4.570 0.000 0.000 0.419 598 c C 1.810 175.795 174.090 -0.175 0.000 1.352 598 c CA 0.575 56.825 56.329 -0.133 0.000 1.816 598 c CB 0.150 42.606 42.510 -0.089 0.000 2.598 598 c HN 0.998 nan 8.230 nan 0.000 0.598 599 S N 1.579 117.207 115.700 -0.120 0.000 3.026 599 S HA 0.192 4.662 4.470 0.000 0.000 0.169 599 S C 0.616 175.200 174.600 -0.028 0.000 0.680 599 S CA 0.168 58.317 58.200 -0.085 0.000 0.826 599 S CB 0.122 63.280 63.200 -0.070 0.000 0.779 599 S HN 0.831 nan 8.310 nan 0.000 0.664 600 N N 1.388 120.085 118.700 -0.004 0.000 2.914 600 N HA 0.329 5.069 4.740 0.000 0.000 0.304 600 N C 0.116 175.644 175.510 0.030 0.000 1.727 600 N CA 0.564 53.627 53.050 0.022 0.000 0.986 600 N CB 0.559 39.065 38.487 0.030 0.000 1.297 600 N HN 0.750 nan 8.380 nan 0.000 0.490 601 G N 1.199 110.016 108.800 0.028 0.000 2.160 601 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 601 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 601 G C -0.210 174.709 174.900 0.033 0.000 1.022 601 G CA -0.003 45.125 45.100 0.048 0.000 0.741 601 G HN 0.485 nan 8.290 nan 0.000 0.508 602 Q N -1.435 118.368 119.800 0.005 0.000 2.315 602 Q HA 0.484 4.824 4.340 0.000 0.000 0.273 602 Q C -0.527 175.451 176.000 -0.036 0.000 1.053 602 Q CA -0.747 55.052 55.803 -0.007 0.000 0.817 602 Q CB 2.489 31.223 28.738 -0.007 0.000 1.326 602 Q HN 0.420 nan 8.270 nan 0.000 0.423 603 c N 3.740 122.319 118.600 -0.034 0.000 2.252 603 c HA 0.524 5.094 4.570 0.000 0.000 0.342 603 c C -0.004 174.048 174.090 -0.064 0.000 1.110 603 c CA -0.125 56.172 56.329 -0.054 0.000 1.581 603 c CB -1.293 41.192 42.510 -0.041 0.000 2.087 603 c HN 0.544 nan 8.230 nan 0.000 0.500 604 V N 5.484 125.337 119.914 -0.101 0.000 2.834 604 V HA 0.376 4.496 4.120 0.000 0.000 0.313 604 V C 0.029 176.044 176.094 -0.131 0.000 1.060 604 V CA -0.554 61.682 62.300 -0.106 0.000 0.989 604 V CB 1.743 33.494 31.823 -0.120 0.000 1.041 604 V HN 0.662 nan 8.190 nan 0.000 0.459 605 D N 0.609 120.951 120.400 -0.096 0.000 2.414 605 D HA 0.109 4.750 4.640 0.000 0.000 0.242 605 D C 0.598 176.819 176.300 -0.131 0.000 1.129 605 D CA 0.133 54.080 54.000 -0.089 0.000 0.885 605 D CB 1.462 42.233 40.800 -0.049 0.000 1.198 605 D HN 0.305 nan 8.370 nan 0.000 0.437 606 V N 2.468 122.293 119.914 -0.148 0.000 3.573 606 V HA -0.094 4.026 4.120 0.000 0.000 0.270 606 V C 1.638 177.736 176.094 0.007 0.000 1.221 606 V CA 1.520 63.748 62.300 -0.120 0.000 1.163 606 V CB -0.642 30.959 31.823 -0.369 0.000 0.847 606 V HN 0.814 nan 8.190 nan 0.000 0.468 607 T N -2.956 111.584 114.554 -0.024 0.000 3.169 607 T HA 0.102 4.452 4.350 0.000 0.000 0.250 607 T C 0.681 175.403 174.700 0.036 0.000 1.111 607 T CA 0.257 62.355 62.100 -0.002 0.000 1.010 607 T CB -0.368 68.489 68.868 -0.018 0.000 0.984 607 T HN 0.403 nan 8.240 nan 0.000 0.537 608 T N 4.716 119.318 114.554 0.080 0.000 2.823 608 T HA 0.489 4.839 4.350 0.000 0.000 0.279 608 T C -2.789 172.031 174.700 0.200 0.000 0.998 608 T CA -1.427 60.732 62.100 0.098 0.000 0.994 608 T CB 1.760 70.667 68.868 0.065 0.000 0.960 608 T HN 0.106 nan 8.240 nan 0.000 0.448 609 P HA 0.104 nan 4.420 nan 0.000 0.263 609 P C -1.299 176.120 177.300 0.198 0.000 1.195 609 P CA 0.138 63.299 63.100 0.102 0.000 0.762 609 P CB -0.018 31.709 31.700 0.044 0.000 0.799 610 Y N 0.000 120.329 120.300 0.048 0.000 2.660 610 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 610 Y CA 0.000 58.152 58.100 0.086 0.000 1.940 610 Y CB 0.000 38.517 38.460 0.094 0.000 1.050 610 Y HN 0.000 nan 8.280 nan 0.000 0.758