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 3nvy_1_B DATA FIRST_RESID 195 DATA SEQUENCE LFNPEEFMPL DPTQEPIFPP ELLRLKDVPP KQLRFEGERV TWIQASTLKE DATA SEQUENCE LLDLKAQHPE AKLVVGNTEI GIEMKFKNQL FPMIICPAWI PELNAVEHGP DATA SEQUENCE EGISFGAACA LSSVEKTLLE AVAKLPTQKT EVFRGVLEQL RWFAGKQVKS DATA SEQUENCE VASLGGNIIT ASPISDLNPV FMASGTKLTI VSRGTRRTVP MDHTFFPSYR DATA SEQUENCE KTLLGPEEIL LSIEIPYSRE DEFFSAFKQA SRREDDIAKV TCGMRVLFQP DATA SEQUENCE GSMQVKELAL CYGGMADRTI SALKTTQKQL SKFWNEKLLQ DVCAGLAEEL DATA SEQUENCE SLSPDAPGGM IEFRRTLTLS FFFKFYLTVL KKLG 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 195 L HA 0.000 nan 4.340 nan 0.000 0.249 195 L C 0.000 177.008 176.870 0.229 0.000 1.165 195 L CA 0.000 54.900 54.840 0.101 0.000 0.813 195 L CB 0.000 42.182 42.059 0.205 0.000 0.961 196 F N -1.279 118.677 119.950 0.010 0.000 2.686 196 F HA 0.605 5.138 4.527 0.009 0.000 0.311 196 F C -1.363 174.389 175.800 -0.080 0.000 1.128 196 F CA -0.939 57.062 58.000 0.002 0.000 0.946 196 F CB 1.040 40.087 39.000 0.079 0.000 1.336 196 F HN -0.208 nan 8.300 nan 0.000 0.457 197 N N 2.382 121.064 118.700 -0.029 0.000 2.626 197 N HA 0.276 5.021 4.740 0.009 0.000 0.249 197 N C -2.531 172.679 175.510 -0.499 0.000 1.021 197 N CA -1.458 51.446 53.050 -0.243 0.000 0.886 197 N CB 1.853 40.248 38.487 -0.154 0.000 1.149 197 N HN 0.347 nan 8.380 nan 0.000 0.517 198 P HA -0.131 nan 4.420 nan 0.000 0.218 198 P C 0.742 177.693 177.300 -0.581 0.000 1.146 198 P CA 1.311 63.872 63.100 -0.898 0.000 0.813 198 P CB 0.488 32.056 31.700 -0.219 0.000 0.778 199 E N -0.262 119.750 120.200 -0.315 0.000 2.333 199 E HA -0.190 4.165 4.350 0.009 0.000 0.198 199 E C 1.734 178.270 176.600 -0.107 0.000 1.007 199 E CA 1.069 57.379 56.400 -0.151 0.000 0.845 199 E CB -0.667 28.969 29.700 -0.107 0.000 0.766 199 E HN 0.606 nan 8.360 nan 0.000 0.507 200 E N -0.326 119.774 120.200 -0.166 0.000 2.452 200 E HA 0.003 4.358 4.350 0.009 0.000 0.197 200 E C -0.178 176.485 176.600 0.106 0.000 1.022 200 E CA -0.305 56.073 56.400 -0.037 0.000 0.890 200 E CB 0.001 29.683 29.700 -0.030 0.000 0.918 200 E HN -0.037 nan 8.360 nan 0.000 0.496 201 F N 2.120 122.103 119.950 0.056 0.000 2.602 201 F HA 0.092 4.625 4.527 0.009 0.000 0.367 201 F C 1.034 176.854 175.800 0.033 0.000 1.126 201 F CA -0.512 57.516 58.000 0.047 0.000 1.321 201 F CB 0.038 39.072 39.000 0.056 0.000 1.094 201 F HN 0.017 nan 8.300 nan 0.000 0.594 202 M N 5.444 125.175 119.600 0.218 0.000 2.252 202 M HA 0.099 4.585 4.480 0.009 0.000 0.348 202 M C -1.696 174.665 176.300 0.101 0.000 1.334 202 M CA -1.283 54.085 55.300 0.113 0.000 1.071 202 M CB -0.046 32.590 32.600 0.059 0.000 1.763 202 M HN 0.333 nan 8.290 nan 0.000 0.452 203 P HA 0.179 nan 4.420 nan 0.000 0.274 203 P C -1.043 176.283 177.300 0.042 0.000 1.237 203 P CA -0.658 62.483 63.100 0.068 0.000 0.793 203 P CB 0.658 32.392 31.700 0.057 0.000 0.977 204 L N 1.698 122.942 121.223 0.036 0.000 2.439 204 L HA 0.261 4.607 4.340 0.009 0.000 0.269 204 L C 0.207 177.089 176.870 0.020 0.000 1.179 204 L CA 0.827 55.679 54.840 0.021 0.000 0.828 204 L CB -0.104 41.966 42.059 0.018 0.000 1.106 204 L HN 0.330 nan 8.230 nan 0.000 0.467 205 D N 4.545 124.954 120.400 0.015 0.000 2.429 205 D HA 0.318 4.963 4.640 0.009 0.000 0.255 205 D C -2.034 174.274 176.300 0.012 0.000 1.257 205 D CA -1.293 52.715 54.000 0.014 0.000 0.890 205 D CB 1.301 42.110 40.800 0.014 0.000 1.267 205 D HN 0.279 nan 8.370 nan 0.000 0.521 206 P HA -0.112 nan 4.420 nan 0.000 0.221 206 P C 1.339 178.647 177.300 0.012 0.000 1.145 206 P CA 1.202 64.309 63.100 0.011 0.000 0.795 206 P CB 0.156 31.862 31.700 0.010 0.000 0.775 207 T N -4.486 110.075 114.554 0.012 0.000 3.055 207 T HA -0.038 4.317 4.350 0.009 0.000 0.265 207 T C 1.413 176.121 174.700 0.015 0.000 1.111 207 T CA 0.661 62.769 62.100 0.013 0.000 1.118 207 T CB -0.489 68.386 68.868 0.012 0.000 0.909 207 T HN 0.027 nan 8.240 nan 0.000 0.501 208 Q N 0.903 120.711 119.800 0.014 0.000 2.246 208 Q HA 0.281 4.627 4.340 0.009 0.000 0.202 208 Q C 0.075 176.083 176.000 0.014 0.000 0.883 208 Q CA 0.132 55.943 55.803 0.013 0.000 0.952 208 Q CB 0.201 28.945 28.738 0.011 0.000 1.078 208 Q HN 0.600 nan 8.270 nan 0.000 0.493 209 E N 2.081 122.291 120.200 0.017 0.000 2.390 209 E HA 0.151 4.507 4.350 0.009 0.000 0.261 209 E C -1.995 174.619 176.600 0.023 0.000 1.076 209 E CA -1.957 54.455 56.400 0.019 0.000 0.905 209 E CB 0.047 29.760 29.700 0.022 0.000 0.984 209 E HN 0.028 nan 8.360 nan 0.000 0.427 210 P HA -0.072 nan 4.420 nan 0.000 0.255 210 P C 0.259 177.582 177.300 0.038 0.000 1.161 210 P CA 0.420 63.532 63.100 0.020 0.000 0.768 210 P CB -0.250 31.458 31.700 0.013 0.000 0.746 211 I N 0.539 121.130 120.570 0.036 0.000 2.813 211 I HA 0.141 4.316 4.170 0.009 0.000 0.287 211 I C 0.207 176.376 176.117 0.087 0.000 1.196 211 I CA -0.507 60.831 61.300 0.063 0.000 1.421 211 I CB 0.106 38.132 38.000 0.042 0.000 1.365 211 I HN 0.062 nan 8.210 nan 0.000 0.591 212 F N 7.405 127.354 119.950 -0.001 0.000 2.504 212 F HA 0.399 4.932 4.527 0.009 0.000 0.369 212 F C -1.939 173.861 175.800 -0.000 0.000 1.082 212 F CA -2.197 55.804 58.000 0.000 0.000 1.216 212 F CB 0.009 39.009 39.000 0.000 0.000 1.108 212 F HN 0.388 nan 8.300 nan 0.000 0.554 213 P HA 0.006 nan 4.420 nan 0.000 0.255 213 P C -2.198 174.961 177.300 -0.235 0.000 1.173 213 P CA -0.599 62.273 63.100 -0.381 0.000 0.780 213 P CB 0.326 31.748 31.700 -0.463 0.000 0.758 214 P HA -0.201 nan 4.420 nan 0.000 0.216 214 P C 1.433 178.731 177.300 -0.004 0.000 1.150 214 P CA 1.185 64.293 63.100 0.013 0.000 0.837 214 P CB 0.091 31.799 31.700 0.013 0.000 0.786 215 E N -0.190 119.984 120.200 -0.043 0.000 2.058 215 E HA -0.191 4.164 4.350 0.009 0.000 0.194 215 E C 1.982 178.565 176.600 -0.028 0.000 0.997 215 E CA 0.928 57.309 56.400 -0.032 0.000 0.801 215 E CB -0.701 28.974 29.700 -0.042 0.000 0.746 215 E HN 0.103 nan 8.360 nan 0.000 0.450 216 L N 0.359 121.531 121.223 -0.084 0.000 2.043 216 L HA -0.228 4.118 4.340 0.009 0.000 0.212 216 L C 2.634 179.562 176.870 0.097 0.000 1.075 216 L CA 0.904 55.712 54.840 -0.053 0.000 0.752 216 L CB -0.335 41.565 42.059 -0.266 0.000 0.891 216 L HN 0.336 nan 8.230 nan 0.000 0.432 217 L N -0.044 121.280 121.223 0.169 0.000 2.012 217 L HA -0.246 4.100 4.340 0.009 0.000 0.210 217 L C 2.706 179.637 176.870 0.103 0.000 1.073 217 L CA 1.780 56.758 54.840 0.231 0.000 0.748 217 L CB -0.590 41.615 42.059 0.243 0.000 0.891 217 L HN 0.141 nan 8.230 nan 0.000 0.431 218 R N -0.945 119.591 120.500 0.060 0.000 2.105 218 R HA -0.140 4.205 4.340 0.009 0.000 0.239 218 R C 2.086 178.400 176.300 0.023 0.000 1.135 218 R CA 1.448 57.567 56.100 0.032 0.000 0.967 218 R CB -0.511 29.800 30.300 0.019 0.000 0.861 218 R HN 0.372 nan 8.270 nan 0.000 0.442 219 L N 1.407 122.646 121.223 0.026 0.000 2.551 219 L HA -0.092 4.253 4.340 0.009 0.000 0.228 219 L C 2.177 179.050 176.870 0.004 0.000 1.153 219 L CA 0.860 55.709 54.840 0.014 0.000 0.851 219 L CB -0.367 41.702 42.059 0.017 0.000 0.959 219 L HN 0.215 nan 8.230 nan 0.000 0.451 220 K N -0.774 119.636 120.400 0.017 0.000 2.362 220 K HA -0.126 4.199 4.320 0.009 0.000 0.200 220 K C 0.863 177.445 176.600 -0.031 0.000 1.046 220 K CA 1.207 57.489 56.287 -0.007 0.000 0.952 220 K CB -0.065 32.441 32.500 0.011 0.000 0.753 220 K HN 0.228 nan 8.250 nan 0.000 0.466 221 D N 1.416 121.805 120.400 -0.019 0.000 2.183 221 D HA -0.029 4.617 4.640 0.009 0.000 0.205 221 D C 0.375 176.656 176.300 -0.031 0.000 0.962 221 D CA 0.328 54.314 54.000 -0.023 0.000 0.849 221 D CB -0.110 40.683 40.800 -0.012 0.000 0.978 221 D HN -0.034 nan 8.370 nan 0.000 0.488 222 V N 4.844 124.740 119.914 -0.029 0.000 2.703 222 V HA -0.081 4.045 4.120 0.009 0.000 0.300 222 V C -1.852 174.208 176.094 -0.058 0.000 1.063 222 V CA -0.353 61.927 62.300 -0.034 0.000 1.240 222 V CB -0.399 31.408 31.823 -0.027 0.000 0.845 222 V HN 0.096 nan 8.190 nan 0.000 0.476 223 P HA 0.216 nan 4.420 nan 0.000 0.267 223 P C -2.466 174.791 177.300 -0.073 0.000 1.209 223 P CA -1.231 61.837 63.100 -0.055 0.000 0.763 223 P CB -0.026 31.657 31.700 -0.029 0.000 0.816 224 P HA 0.115 nan 4.420 nan 0.000 0.265 224 P C -0.225 177.063 177.300 -0.020 0.000 1.193 224 P CA 0.351 63.343 63.100 -0.181 0.000 0.765 224 P CB 0.286 31.814 31.700 -0.285 0.000 0.823 225 K N 0.740 121.187 120.400 0.078 0.000 2.508 225 K HA 0.400 4.726 4.320 0.009 0.000 0.260 225 K C -0.775 175.985 176.600 0.266 0.000 0.949 225 K CA -1.288 55.084 56.287 0.141 0.000 0.834 225 K CB 1.362 33.911 32.500 0.081 0.000 1.365 225 K HN 0.289 nan 8.250 nan 0.000 0.437 226 Q N 2.382 122.289 119.800 0.179 0.000 2.304 226 Q HA 0.038 4.384 4.340 0.009 0.000 0.315 226 Q C -1.120 174.912 176.000 0.054 0.000 1.075 226 Q CA 0.236 56.111 55.803 0.121 0.000 0.988 226 Q CB 0.383 29.153 28.738 0.054 0.000 1.146 226 Q HN 0.557 nan 8.270 nan 0.000 0.383 227 L N 4.183 125.383 121.223 -0.038 0.000 2.342 227 L HA 0.640 4.986 4.340 0.009 0.000 0.271 227 L C -0.260 176.368 176.870 -0.404 0.000 1.008 227 L CA -0.943 53.753 54.840 -0.240 0.000 0.818 227 L CB 2.033 43.902 42.059 -0.316 0.000 1.296 227 L HN 0.699 nan 8.230 nan 0.000 0.427 228 R N 1.942 122.140 120.500 -0.503 0.000 2.513 228 R HA 0.611 4.957 4.340 0.009 0.000 0.301 228 R C -1.909 174.105 176.300 -0.477 0.000 0.968 228 R CA -0.381 55.501 56.100 -0.363 0.000 0.872 228 R CB 1.342 31.557 30.300 -0.142 0.000 1.177 228 R HN 0.426 nan 8.270 nan 0.000 0.444 229 F N 2.048 122.058 119.950 0.099 0.000 2.532 229 F HA 0.422 4.955 4.527 0.009 0.000 0.321 229 F C -0.031 175.802 175.800 0.056 0.000 1.089 229 F CA -0.851 57.171 58.000 0.037 0.000 0.926 229 F CB 2.403 41.369 39.000 -0.056 0.000 1.168 229 F HN 0.338 nan 8.300 nan 0.000 0.459 230 E N 1.175 121.503 120.200 0.213 0.000 2.224 230 E HA 0.539 4.895 4.350 0.009 0.000 0.265 230 E C -0.296 176.358 176.600 0.091 0.000 0.878 230 E CA -0.716 55.760 56.400 0.126 0.000 0.759 230 E CB 2.416 32.163 29.700 0.080 0.000 1.164 230 E HN 0.790 nan 8.360 nan 0.000 0.414 231 G N 0.909 109.755 108.800 0.078 0.000 2.887 231 G HA2 0.081 4.047 3.960 0.009 0.000 0.277 231 G HA3 0.081 4.047 3.960 0.009 0.000 0.277 231 G C 0.492 175.412 174.900 0.033 0.000 1.346 231 G CA -0.400 44.728 45.100 0.045 0.000 1.058 231 G HN 0.636 nan 8.290 nan 0.000 0.535 232 E N -0.879 119.332 120.200 0.019 0.000 2.153 232 E HA -0.085 4.270 4.350 0.009 0.000 0.194 232 E C 1.832 178.441 176.600 0.015 0.000 0.988 232 E CA 0.979 57.386 56.400 0.012 0.000 0.811 232 E CB 0.043 29.745 29.700 0.002 0.000 0.746 232 E HN 0.469 nan 8.360 nan 0.000 0.466 233 R N -0.862 119.652 120.500 0.023 0.000 2.573 233 R HA 0.241 4.586 4.340 0.009 0.000 0.224 233 R C -0.339 175.987 176.300 0.043 0.000 0.904 233 R CA 0.016 56.130 56.100 0.023 0.000 0.995 233 R CB 1.750 32.057 30.300 0.012 0.000 1.430 233 R HN -0.077 nan 8.270 nan 0.000 0.631 234 V N 1.432 121.386 119.914 0.067 0.000 2.680 234 V HA 0.355 4.480 4.120 0.009 0.000 0.309 234 V C -0.255 175.912 176.094 0.122 0.000 1.052 234 V CA -0.573 61.789 62.300 0.104 0.000 0.908 234 V CB 2.184 34.098 31.823 0.152 0.000 1.001 234 V HN 0.012 nan 8.190 nan 0.000 0.431 235 T N 4.583 119.205 114.554 0.113 0.000 2.771 235 T HA 0.356 4.711 4.350 0.009 0.000 0.281 235 T C -1.021 173.795 174.700 0.195 0.000 0.982 235 T CA -0.210 61.967 62.100 0.128 0.000 0.978 235 T CB 0.782 69.673 68.868 0.039 0.000 0.930 235 T HN 0.667 nan 8.240 nan 0.000 0.447 236 W N 6.167 127.495 121.300 0.048 0.000 2.475 236 W HA 0.577 5.242 4.660 0.009 0.000 0.317 236 W C -1.854 174.647 176.519 -0.030 0.000 1.046 236 W CA -1.421 55.956 57.345 0.053 0.000 1.215 236 W CB 0.542 30.110 29.460 0.179 0.000 1.335 236 W HN 0.511 nan 8.180 nan 0.000 0.471 237 I N 5.395 125.919 120.570 -0.077 0.000 2.339 237 I HA 0.066 4.241 4.170 0.009 0.000 0.290 237 I C -0.082 175.907 176.117 -0.214 0.000 0.994 237 I CA -0.766 60.474 61.300 -0.101 0.000 1.191 237 I CB 1.875 39.808 38.000 -0.111 0.000 1.343 237 I HN 0.292 nan 8.210 nan 0.000 0.458 238 Q N 5.517 125.264 119.800 -0.088 0.000 2.406 238 Q HA 0.477 4.823 4.340 0.009 0.000 0.242 238 Q C -0.391 175.507 176.000 -0.170 0.000 1.036 238 Q CA -0.333 55.349 55.803 -0.201 0.000 0.904 238 Q CB 1.136 29.689 28.738 -0.310 0.000 1.244 238 Q HN 0.749 nan 8.270 nan 0.000 0.478 239 A N 2.725 125.467 122.820 -0.129 0.000 2.440 239 A HA 0.356 4.682 4.320 0.009 0.000 0.251 239 A C 0.801 178.469 177.584 0.140 0.000 1.089 239 A CA 0.240 52.274 52.037 -0.004 0.000 0.779 239 A CB 0.406 19.389 19.000 -0.029 0.000 1.022 239 A HN 0.938 nan 8.150 nan 0.000 0.492 240 S N 1.177 117.006 115.700 0.215 0.000 2.497 240 S HA 0.169 4.645 4.470 0.009 0.000 0.221 240 S C 0.674 175.382 174.600 0.181 0.000 1.037 240 S CA 0.668 59.063 58.200 0.326 0.000 0.920 240 S CB 0.062 63.442 63.200 0.300 0.000 0.800 240 S HN 0.662 nan 8.310 nan 0.000 0.505 241 T N 2.138 116.758 114.554 0.111 0.000 2.907 241 T HA 0.508 4.863 4.350 0.009 0.000 0.292 241 T C 0.562 175.290 174.700 0.047 0.000 1.043 241 T CA -0.653 61.488 62.100 0.068 0.000 1.003 241 T CB 1.993 70.888 68.868 0.046 0.000 1.084 241 T HN 0.040 nan 8.240 nan 0.000 0.483 242 L N 2.117 123.360 121.223 0.033 0.000 2.042 242 L HA -0.066 4.280 4.340 0.009 0.000 0.210 242 L C 2.167 179.043 176.870 0.009 0.000 1.076 242 L CA 1.892 56.742 54.840 0.017 0.000 0.749 242 L CB -0.527 41.538 42.059 0.010 0.000 0.893 242 L HN 0.429 nan 8.230 nan 0.000 0.432 243 K N 0.070 120.476 120.400 0.010 0.000 2.032 243 K HA -0.194 4.132 4.320 0.009 0.000 0.209 243 K C 1.980 178.583 176.600 0.004 0.000 1.048 243 K CA 1.902 58.192 56.287 0.004 0.000 0.927 243 K CB -0.695 31.808 32.500 0.005 0.000 0.712 243 K HN 0.525 nan 8.250 nan 0.000 0.441 244 E N 0.877 121.084 120.200 0.013 0.000 2.038 244 E HA -0.197 4.158 4.350 0.009 0.000 0.195 244 E C 2.017 178.620 176.600 0.005 0.000 1.000 244 E CA 1.044 57.453 56.400 0.014 0.000 0.803 244 E CB -0.274 29.443 29.700 0.028 0.000 0.750 244 E HN 0.079 nan 8.360 nan 0.000 0.448 245 L N 1.064 122.287 121.223 0.001 0.000 2.043 245 L HA -0.207 4.138 4.340 0.009 0.000 0.212 245 L C 1.998 178.859 176.870 -0.015 0.000 1.075 245 L CA 1.691 56.523 54.840 -0.014 0.000 0.752 245 L CB -0.290 41.759 42.059 -0.017 0.000 0.891 245 L HN 0.123 nan 8.230 nan 0.000 0.432 246 L N -1.160 120.056 121.223 -0.012 0.000 2.131 246 L HA -0.108 4.238 4.340 0.009 0.000 0.206 246 L C 2.253 179.111 176.870 -0.020 0.000 1.087 246 L CA 0.855 55.685 54.840 -0.016 0.000 0.767 246 L CB -0.851 41.200 42.059 -0.015 0.000 0.917 246 L HN 0.233 nan 8.230 nan 0.000 0.441 247 D N 0.630 121.020 120.400 -0.017 0.000 2.104 247 D HA -0.167 4.479 4.640 0.009 0.000 0.194 247 D C 2.397 178.678 176.300 -0.032 0.000 0.994 247 D CA 1.290 55.274 54.000 -0.026 0.000 0.830 247 D CB -0.239 40.551 40.800 -0.016 0.000 0.959 247 D HN 0.222 nan 8.370 nan 0.000 0.452 248 L N 0.267 121.488 121.223 -0.003 0.000 2.079 248 L HA -0.195 4.151 4.340 0.009 0.000 0.210 248 L C 2.338 179.229 176.870 0.035 0.000 1.081 248 L CA 1.036 55.903 54.840 0.045 0.000 0.752 248 L CB -0.253 41.838 42.059 0.053 0.000 0.896 248 L HN -0.078 nan 8.230 nan 0.000 0.433 249 K N 0.131 120.531 120.400 -0.000 0.000 2.097 249 K HA -0.049 4.277 4.320 0.009 0.000 0.205 249 K C 2.066 178.648 176.600 -0.029 0.000 1.050 249 K CA 1.375 57.658 56.287 -0.007 0.000 0.938 249 K CB -0.431 32.058 32.500 -0.019 0.000 0.718 249 K HN 0.253 nan 8.250 nan 0.000 0.442 250 A N 0.393 123.183 122.820 -0.050 0.000 1.898 250 A HA -0.182 4.143 4.320 0.009 0.000 0.216 250 A C 2.053 179.563 177.584 -0.123 0.000 1.181 250 A CA 1.493 53.490 52.037 -0.067 0.000 0.620 250 A CB -0.463 18.503 19.000 -0.058 0.000 0.819 250 A HN 0.421 nan 8.150 nan 0.000 0.442 251 Q N -0.980 118.694 119.800 -0.209 0.000 2.170 251 Q HA -0.096 4.250 4.340 0.009 0.000 0.203 251 Q C -0.219 175.380 176.000 -0.668 0.000 0.976 251 Q CA 1.085 56.610 55.803 -0.463 0.000 0.858 251 Q CB 0.021 28.392 28.738 -0.611 0.000 0.907 251 Q HN 0.804 nan 8.270 nan 0.000 0.433 252 H N -1.863 117.197 119.070 -0.016 0.000 2.651 252 H HA 0.181 4.742 4.556 0.009 0.000 0.252 252 H C -2.221 173.096 175.328 -0.019 0.000 1.365 252 H CA -1.841 54.199 56.048 -0.014 0.000 1.539 252 H CB 1.171 30.924 29.762 -0.016 0.000 1.621 252 H HN 0.070 nan 8.280 nan 0.000 0.526 253 P HA -0.095 nan 4.420 nan 0.000 0.222 253 P C 1.153 178.471 177.300 0.031 0.000 1.147 253 P CA 0.999 64.113 63.100 0.023 0.000 0.790 253 P CB 0.572 32.276 31.700 0.006 0.000 0.780 254 E N -0.272 119.961 120.200 0.055 0.000 2.347 254 E HA 0.084 4.440 4.350 0.009 0.000 0.196 254 E C 0.916 177.542 176.600 0.043 0.000 1.008 254 E CA 0.083 56.515 56.400 0.054 0.000 0.852 254 E CB -0.812 28.929 29.700 0.069 0.000 0.783 254 E HN 0.162 nan 8.360 nan 0.000 0.505 255 A N 1.362 124.204 122.820 0.038 0.000 2.561 255 A HA 0.015 4.341 4.320 0.009 0.000 0.234 255 A C 0.361 177.901 177.584 -0.074 0.000 1.055 255 A CA 0.205 52.235 52.037 -0.012 0.000 0.756 255 A CB 0.269 19.265 19.000 -0.006 0.000 0.986 255 A HN -0.144 nan 8.150 nan 0.000 0.505 256 K N 2.624 122.945 120.400 -0.132 0.000 2.240 256 K HA 0.390 4.716 4.320 0.009 0.000 0.271 256 K C -0.527 175.910 176.600 -0.271 0.000 1.018 256 K CA -0.188 55.948 56.287 -0.252 0.000 0.874 256 K CB 0.805 33.062 32.500 -0.405 0.000 1.098 256 K HN 0.689 nan 8.250 nan 0.000 0.458 257 L N 3.529 124.607 121.223 -0.242 0.000 2.426 257 L HA 0.282 4.628 4.340 0.009 0.000 0.271 257 L C 0.014 176.727 176.870 -0.262 0.000 1.169 257 L CA -0.560 54.137 54.840 -0.238 0.000 0.836 257 L CB 0.836 42.798 42.059 -0.161 0.000 1.112 257 L HN 0.149 nan 8.230 nan 0.000 0.465 258 V N 4.090 123.825 119.914 -0.300 0.000 2.577 258 V HA 0.322 4.448 4.120 0.009 0.000 0.303 258 V C 0.380 176.383 176.094 -0.153 0.000 1.042 258 V CA -0.433 61.733 62.300 -0.223 0.000 0.872 258 V CB 2.087 33.747 31.823 -0.271 0.000 0.998 258 V HN 0.641 nan 8.190 nan 0.000 0.423 259 V N 3.221 123.104 119.914 -0.051 0.000 3.669 259 V HA 0.284 4.410 4.120 0.009 0.000 0.203 259 V C 2.058 178.188 176.094 0.060 0.000 1.149 259 V CA 1.211 63.511 62.300 0.001 0.000 1.346 259 V CB -0.307 31.519 31.823 0.004 0.000 1.510 259 V HN 0.861 nan 8.190 nan 0.000 0.506 260 G N -0.520 108.314 108.800 0.058 0.000 2.712 260 G HA2 -0.102 3.864 3.960 0.009 0.000 0.212 260 G HA3 -0.102 3.864 3.960 0.009 0.000 0.212 260 G C 0.810 175.764 174.900 0.090 0.000 1.142 260 G CA 0.820 45.967 45.100 0.077 0.000 0.789 260 G HN 0.639 nan 8.290 nan 0.000 0.535 261 N N -0.307 118.444 118.700 0.085 0.000 2.815 261 N HA -0.258 4.488 4.740 0.009 0.000 0.247 261 N C 1.557 177.124 175.510 0.096 0.000 1.030 261 N CA 2.025 55.134 53.050 0.099 0.000 0.881 261 N CB -1.656 36.917 38.487 0.143 0.000 1.134 261 N HN 0.404 nan 8.380 nan 0.000 0.582 262 T N -4.107 110.498 114.554 0.085 0.000 3.051 262 T HA -0.049 4.307 4.350 0.009 0.000 0.269 262 T C 1.342 176.094 174.700 0.086 0.000 1.127 262 T CA 1.541 63.694 62.100 0.088 0.000 1.107 262 T CB 0.090 69.009 68.868 0.086 0.000 0.898 262 T HN 0.485 nan 8.240 nan 0.000 0.517 263 E N 0.241 120.488 120.200 0.079 0.000 2.357 263 E HA 0.217 4.572 4.350 0.009 0.000 0.202 263 E C 1.889 178.549 176.600 0.100 0.000 0.855 263 E CA -0.147 56.299 56.400 0.076 0.000 1.048 263 E CB -0.277 29.453 29.700 0.051 0.000 1.037 263 E HN 0.240 nan 8.360 nan 0.000 0.499 264 I N 1.696 122.313 120.570 0.079 0.000 2.194 264 I HA -0.145 4.031 4.170 0.009 0.000 0.246 264 I C 2.301 178.527 176.117 0.183 0.000 1.093 264 I CA 1.843 63.210 61.300 0.113 0.000 1.355 264 I CB -1.619 36.392 38.000 0.019 0.000 1.046 264 I HN 0.356 nan 8.210 nan 0.000 0.413 265 G N 1.187 110.081 108.800 0.156 0.000 2.442 265 G HA2 -0.207 3.759 3.960 0.009 0.000 0.219 265 G HA3 -0.207 3.759 3.960 0.009 0.000 0.219 265 G C 1.606 176.623 174.900 0.195 0.000 1.141 265 G CA 0.390 45.585 45.100 0.159 0.000 0.763 265 G HN 0.224 nan 8.290 nan 0.000 0.554 266 I N 1.104 121.815 120.570 0.236 0.000 2.202 266 I HA -0.073 4.103 4.170 0.009 0.000 0.242 266 I C 2.580 178.897 176.117 0.334 0.000 1.091 266 I CA 0.871 62.388 61.300 0.362 0.000 1.368 266 I CB -1.353 36.778 38.000 0.218 0.000 1.058 266 I HN 0.330 nan 8.210 nan 0.000 0.410 267 E N 0.465 120.809 120.200 0.241 0.000 2.058 267 E HA -0.236 4.120 4.350 0.009 0.000 0.194 267 E C 2.315 179.021 176.600 0.177 0.000 0.997 267 E CA 1.457 57.994 56.400 0.228 0.000 0.801 267 E CB -0.154 29.726 29.700 0.299 0.000 0.746 267 E HN 0.467 nan 8.360 nan 0.000 0.450 268 M N 0.329 120.034 119.600 0.175 0.000 2.156 268 M HA -0.130 4.356 4.480 0.009 0.000 0.264 268 M C 2.453 178.749 176.300 -0.007 0.000 1.067 268 M CA 1.274 56.617 55.300 0.072 0.000 1.131 268 M CB -0.194 32.473 32.600 0.111 0.000 1.368 268 M HN -0.063 nan 8.290 nan 0.000 0.416 269 K N 0.286 120.662 120.400 -0.040 0.000 2.031 269 K HA -0.074 4.251 4.320 0.009 0.000 0.205 269 K C 1.358 177.735 176.600 -0.370 0.000 1.049 269 K CA 1.477 57.587 56.287 -0.295 0.000 0.939 269 K CB 0.113 32.288 32.500 -0.541 0.000 0.717 269 K HN 0.182 nan 8.250 nan 0.000 0.438 270 F N -0.203 119.764 119.950 0.030 0.000 2.717 270 F HA 0.216 4.749 4.527 0.010 0.000 0.295 270 F C 1.314 177.129 175.800 0.024 0.000 1.117 270 F CA 0.116 58.131 58.000 0.026 0.000 1.361 270 F CB 0.661 39.680 39.000 0.031 0.000 1.112 270 F HN -0.175 nan 8.300 nan 0.000 0.594 271 K N -0.359 120.148 120.400 0.179 0.000 2.413 271 K HA 0.135 4.461 4.320 0.009 0.000 0.204 271 K C 0.343 176.966 176.600 0.039 0.000 1.041 271 K CA -0.030 56.324 56.287 0.112 0.000 1.082 271 K CB 0.273 32.848 32.500 0.124 0.000 0.871 271 K HN -0.102 nan 8.250 nan 0.000 0.535 272 N N 1.899 120.603 118.700 0.006 0.000 2.713 272 N HA -0.230 4.516 4.740 0.009 0.000 0.251 272 N C -1.049 174.404 175.510 -0.095 0.000 1.117 272 N CA 0.861 53.886 53.050 -0.043 0.000 0.770 272 N CB -0.762 37.706 38.487 -0.031 0.000 1.137 272 N HN 0.347 nan 8.380 nan 0.000 0.566 273 Q N -0.056 119.670 119.800 -0.124 0.000 2.332 273 Q HA 0.334 4.680 4.340 0.009 0.000 0.263 273 Q C -0.127 175.580 176.000 -0.488 0.000 0.979 273 Q CA -0.061 55.552 55.803 -0.317 0.000 0.885 273 Q CB 1.094 29.633 28.738 -0.331 0.000 1.218 273 Q HN 0.399 nan 8.270 nan 0.000 0.405 274 L N 2.118 122.984 121.223 -0.595 0.000 2.386 274 L HA 0.542 4.887 4.340 0.009 0.000 0.271 274 L C -1.764 174.730 176.870 -0.627 0.000 0.993 274 L CA -0.265 54.288 54.840 -0.480 0.000 0.819 274 L CB 1.110 43.047 42.059 -0.203 0.000 1.294 274 L HN 0.448 nan 8.230 nan 0.000 0.414 275 F N 5.980 125.940 119.950 0.018 0.000 2.430 275 F HA 0.482 5.014 4.527 0.009 0.000 0.362 275 F C -1.475 174.331 175.800 0.010 0.000 1.103 275 F CA -1.349 56.656 58.000 0.009 0.000 1.045 275 F CB 1.152 40.154 39.000 0.003 0.000 1.276 275 F HN 0.461 nan 8.300 nan 0.000 0.444 276 P HA -0.147 nan 4.420 nan 0.000 0.222 276 P C 0.110 177.448 177.300 0.063 0.000 1.147 276 P CA 1.137 64.280 63.100 0.072 0.000 0.790 276 P CB 0.367 32.088 31.700 0.036 0.000 0.780 277 M N -0.353 119.283 119.600 0.061 0.000 2.204 277 M HA 0.480 4.965 4.480 0.009 0.000 0.293 277 M C -1.730 174.554 176.300 -0.026 0.000 0.994 277 M CA -0.679 54.614 55.300 -0.010 0.000 0.925 277 M CB 1.785 34.331 32.600 -0.089 0.000 1.577 277 M HN -0.337 nan 8.290 nan 0.000 0.439 278 I N 5.696 126.220 120.570 -0.076 0.000 2.509 278 I HA 0.519 4.695 4.170 0.009 0.000 0.293 278 I C -1.120 174.752 176.117 -0.408 0.000 1.020 278 I CA -0.746 60.416 61.300 -0.230 0.000 1.088 278 I CB 2.206 40.066 38.000 -0.233 0.000 1.267 278 I HN 0.725 nan 8.210 nan 0.000 0.430 279 I N 5.480 125.790 120.570 -0.433 0.000 2.406 279 I HA 0.285 4.461 4.170 0.009 0.000 0.290 279 I C -0.516 175.255 176.117 -0.576 0.000 0.999 279 I CA -0.504 60.522 61.300 -0.456 0.000 1.124 279 I CB 1.824 39.676 38.000 -0.247 0.000 1.289 279 I HN 0.515 nan 8.210 nan 0.000 0.441 280 C N 9.157 128.032 119.300 -0.709 0.000 2.239 280 C HA 0.506 4.972 4.460 0.009 0.000 0.325 280 C C -1.479 173.342 174.990 -0.282 0.000 1.231 280 C CA -1.503 57.204 59.018 -0.518 0.000 1.652 280 C CB 0.339 27.777 27.740 -0.503 0.000 2.284 280 C HN 0.619 nan 8.230 nan 0.000 0.499 281 P HA 0.156 nan 4.420 nan 0.000 0.266 281 P C 0.991 178.293 177.300 0.003 0.000 1.381 281 P CA 0.379 63.435 63.100 -0.073 0.000 0.940 281 P CB 0.158 31.822 31.700 -0.059 0.000 1.435 282 A N -0.478 122.334 122.820 -0.014 0.000 2.024 282 A HA -0.145 4.180 4.320 0.009 0.000 0.220 282 A C 1.658 179.387 177.584 0.243 0.000 1.164 282 A CA 1.057 53.144 52.037 0.083 0.000 0.643 282 A CB -1.510 17.538 19.000 0.080 0.000 0.806 282 A HN 0.193 nan 8.150 nan 0.000 0.451 283 W N -0.149 121.184 121.300 0.055 0.000 2.678 283 W HA 0.250 4.915 4.660 0.009 0.000 0.256 283 W C 0.435 176.971 176.519 0.029 0.000 1.280 283 W CA -0.711 56.664 57.345 0.050 0.000 1.345 283 W CB -0.624 28.872 29.460 0.061 0.000 1.118 283 W HN 0.109 nan 8.180 nan 0.000 0.629 284 I N 3.301 124.014 120.570 0.240 0.000 2.517 284 I HA -0.039 4.137 4.170 0.009 0.000 0.285 284 I C -0.995 175.176 176.117 0.090 0.000 1.106 284 I CA -1.327 60.055 61.300 0.137 0.000 1.402 284 I CB 0.802 38.856 38.000 0.089 0.000 1.399 284 I HN -0.344 nan 8.210 nan 0.000 0.535 285 P HA -0.167 nan 4.420 nan 0.000 0.216 285 P C 1.046 178.360 177.300 0.024 0.000 1.150 285 P CA 1.251 64.373 63.100 0.036 0.000 0.837 285 P CB 0.257 31.967 31.700 0.017 0.000 0.786 286 E N -0.761 119.451 120.200 0.019 0.000 2.150 286 E HA -0.071 4.285 4.350 0.009 0.000 0.193 286 E C 1.646 178.249 176.600 0.006 0.000 0.985 286 E CA 0.779 57.182 56.400 0.004 0.000 0.814 286 E CB -0.750 28.950 29.700 0.000 0.000 0.752 286 E HN 0.236 nan 8.360 nan 0.000 0.466 287 L N 0.708 121.943 121.223 0.021 0.000 2.591 287 L HA 0.090 4.436 4.340 0.009 0.000 0.228 287 L C 1.088 177.979 176.870 0.036 0.000 1.133 287 L CA 0.293 55.146 54.840 0.022 0.000 0.880 287 L CB 0.091 42.164 42.059 0.023 0.000 1.033 287 L HN 0.133 nan 8.230 nan 0.000 0.450 288 N N -0.202 118.521 118.700 0.038 0.000 2.171 288 N HA 0.191 4.937 4.740 0.009 0.000 0.212 288 N C 0.429 175.958 175.510 0.031 0.000 1.184 288 N CA -0.001 53.078 53.050 0.047 0.000 0.888 288 N CB 1.158 39.679 38.487 0.057 0.000 1.038 288 N HN 0.097 nan 8.380 nan 0.000 0.517 289 A N 1.335 124.158 122.820 0.005 0.000 2.409 289 A HA 0.416 4.742 4.320 0.009 0.000 0.262 289 A C 0.203 177.741 177.584 -0.076 0.000 1.113 289 A CA -0.033 51.987 52.037 -0.028 0.000 0.790 289 A CB 0.584 19.563 19.000 -0.036 0.000 1.046 289 A HN -0.036 nan 8.150 nan 0.000 0.496 290 V N 4.294 124.140 119.914 -0.113 0.000 2.328 290 V HA 0.312 4.438 4.120 0.009 0.000 0.278 290 V C -0.330 175.626 176.094 -0.230 0.000 1.021 290 V CA -0.312 61.822 62.300 -0.276 0.000 0.838 290 V CB 0.784 32.468 31.823 -0.232 0.000 0.999 290 V HN 0.958 nan 8.190 nan 0.000 0.447 291 E N 4.648 124.667 120.200 -0.301 0.000 2.216 291 E HA 0.463 4.819 4.350 0.009 0.000 0.260 291 E C -0.897 175.582 176.600 -0.202 0.000 0.880 291 E CA -0.776 55.533 56.400 -0.153 0.000 0.765 291 E CB 1.691 31.320 29.700 -0.118 0.000 1.174 291 E HN 0.659 nan 8.360 nan 0.000 0.417 292 H N 1.830 120.801 119.070 -0.164 0.000 2.652 292 H HA 0.395 4.957 4.556 0.009 0.000 0.349 292 H C 0.259 175.560 175.328 -0.046 0.000 1.099 292 H CA -0.014 55.973 56.048 -0.101 0.000 1.417 292 H CB 1.626 31.367 29.762 -0.036 0.000 1.457 292 H HN 0.726 nan 8.280 nan 0.000 0.568 293 G N 1.857 110.713 108.800 0.094 0.000 2.766 293 G HA2 0.206 4.172 3.960 0.009 0.000 0.288 293 G HA3 0.206 4.172 3.960 0.009 0.000 0.288 293 G C -1.934 173.071 174.900 0.176 0.000 1.408 293 G CA -1.022 44.125 45.100 0.078 0.000 0.852 293 G HN 0.293 nan 8.290 nan 0.000 0.487 294 P HA -0.001 nan 4.420 nan 0.000 0.217 294 P C 0.881 178.316 177.300 0.225 0.000 1.151 294 P CA 1.228 64.410 63.100 0.137 0.000 0.828 294 P CB 0.464 32.199 31.700 0.059 0.000 0.788 295 E N -0.705 119.586 120.200 0.151 0.000 2.452 295 E HA 0.325 4.681 4.350 0.009 0.000 0.197 295 E C 1.119 177.731 176.600 0.020 0.000 1.022 295 E CA 0.312 56.791 56.400 0.132 0.000 0.890 295 E CB 0.438 30.154 29.700 0.027 0.000 0.918 295 E HN 0.254 nan 8.360 nan 0.000 0.496 296 G N 0.789 109.472 108.800 -0.195 0.000 2.335 296 G HA2 0.325 4.291 3.960 0.009 0.000 0.291 296 G HA3 0.325 4.291 3.960 0.009 0.000 0.291 296 G C -1.709 172.879 174.900 -0.520 0.000 1.261 296 G CA -1.020 43.679 45.100 -0.668 0.000 0.871 296 G HN -0.003 nan 8.290 nan 0.000 0.491 297 I N 1.392 121.677 120.570 -0.476 0.000 2.362 297 I HA 0.502 4.678 4.170 0.009 0.000 0.289 297 I C 0.247 176.052 176.117 -0.519 0.000 0.994 297 I CA -0.620 60.332 61.300 -0.579 0.000 1.158 297 I CB 1.851 39.377 38.000 -0.789 0.000 1.315 297 I HN 0.374 nan 8.210 nan 0.000 0.451 298 S N 6.141 121.517 115.700 -0.540 0.000 2.489 298 S HA 0.666 5.142 4.470 0.009 0.000 0.291 298 S C -0.930 173.314 174.600 -0.594 0.000 1.151 298 S CA -0.324 57.636 58.200 -0.401 0.000 1.082 298 S CB 0.433 63.487 63.200 -0.242 0.000 1.019 298 S HN 0.327 nan 8.310 nan 0.000 0.492 299 F N 2.226 122.068 119.950 -0.180 0.000 2.493 299 F HA 0.503 5.036 4.527 0.010 0.000 0.329 299 F C 1.099 176.826 175.800 -0.121 0.000 1.126 299 F CA -0.712 57.199 58.000 -0.149 0.000 0.937 299 F CB 1.619 40.523 39.000 -0.160 0.000 1.146 299 F HN 0.731 nan 8.300 nan 0.000 0.442 300 G N 0.927 109.767 108.800 0.068 0.000 2.559 300 G HA2 0.313 4.279 3.960 0.009 0.000 0.235 300 G HA3 0.313 4.279 3.960 0.009 0.000 0.235 300 G C 0.806 175.730 174.900 0.041 0.000 1.266 300 G CA 0.046 45.165 45.100 0.032 0.000 0.847 300 G HN 0.935 nan 8.290 nan 0.000 0.583 301 A N 1.386 124.212 122.820 0.011 0.000 2.121 301 A HA 0.254 4.579 4.320 0.009 0.000 0.218 301 A C 2.503 180.094 177.584 0.010 0.000 1.154 301 A CA 1.978 54.016 52.037 0.001 0.000 0.679 301 A CB -0.226 18.769 19.000 -0.008 0.000 0.795 301 A HN 1.244 nan 8.150 nan 0.000 0.458 302 A N -1.276 121.557 122.820 0.022 0.000 2.169 302 A HA 0.183 4.509 4.320 0.009 0.000 0.212 302 A C 0.998 178.602 177.584 0.034 0.000 1.153 302 A CA 0.181 52.235 52.037 0.029 0.000 0.756 302 A CB -0.913 18.111 19.000 0.040 0.000 0.813 302 A HN 0.464 nan 8.150 nan 0.000 0.471 303 C N 1.661 120.984 119.300 0.040 0.000 2.523 303 C HA 0.378 4.844 4.460 0.009 0.000 0.406 303 C C 1.418 176.402 174.990 -0.010 0.000 1.449 303 C CA -0.535 58.507 59.018 0.039 0.000 1.588 303 C CB -1.456 26.342 27.740 0.097 0.000 2.514 303 C HN 0.638 nan 8.230 nan 0.000 0.606 304 A N 4.437 127.254 122.820 -0.005 0.000 2.498 304 A HA 0.276 4.601 4.320 0.009 0.000 0.239 304 A C 1.173 178.702 177.584 -0.090 0.000 1.068 304 A CA -0.267 51.754 52.037 -0.026 0.000 0.766 304 A CB 0.111 19.109 19.000 -0.004 0.000 1.003 304 A HN 0.962 nan 8.150 nan 0.000 0.497 305 L N 2.235 123.391 121.223 -0.113 0.000 2.187 305 L HA -0.223 4.123 4.340 0.009 0.000 0.213 305 L C 2.805 179.557 176.870 -0.198 0.000 1.100 305 L CA 1.822 56.538 54.840 -0.206 0.000 0.765 305 L CB -0.483 41.417 42.059 -0.264 0.000 0.904 305 L HN 0.986 nan 8.230 nan 0.000 0.437 306 S N -1.801 113.826 115.700 -0.122 0.000 2.423 306 S HA -0.127 4.348 4.470 0.009 0.000 0.231 306 S C 2.054 176.603 174.600 -0.085 0.000 1.014 306 S CA 1.214 59.356 58.200 -0.098 0.000 0.965 306 S CB -0.182 62.986 63.200 -0.054 0.000 0.785 306 S HN 0.308 nan 8.310 nan 0.000 0.495 307 S N 1.291 116.949 115.700 -0.070 0.000 2.387 307 S HA 0.038 4.513 4.470 0.009 0.000 0.226 307 S C 1.937 176.515 174.600 -0.037 0.000 1.026 307 S CA 1.062 59.248 58.200 -0.022 0.000 0.972 307 S CB -0.470 62.744 63.200 0.024 0.000 0.814 307 S HN 0.449 nan 8.310 nan 0.000 0.477 308 V N 1.779 121.556 119.914 -0.229 0.000 2.295 308 V HA -0.200 3.925 4.120 0.009 0.000 0.246 308 V C 2.428 178.350 176.094 -0.287 0.000 1.049 308 V CA 2.046 64.018 62.300 -0.546 0.000 1.024 308 V CB -0.609 30.735 31.823 -0.800 0.000 0.648 308 V HN 0.509 nan 8.190 nan 0.000 0.447 309 E N 0.429 120.496 120.200 -0.222 0.000 2.047 309 E HA -0.264 4.092 4.350 0.009 0.000 0.191 309 E C 2.360 178.902 176.600 -0.097 0.000 0.987 309 E CA 1.534 57.836 56.400 -0.164 0.000 0.799 309 E CB -0.179 29.422 29.700 -0.165 0.000 0.752 309 E HN 0.521 nan 8.360 nan 0.000 0.449 310 K N -0.279 120.080 120.400 -0.068 0.000 2.020 310 K HA -0.176 4.150 4.320 0.009 0.000 0.212 310 K C 2.076 178.668 176.600 -0.013 0.000 1.050 310 K CA 2.042 58.310 56.287 -0.032 0.000 0.929 310 K CB -0.253 32.237 32.500 -0.016 0.000 0.714 310 K HN 0.140 nan 8.250 nan 0.000 0.443 311 T N 1.750 116.317 114.554 0.021 0.000 2.746 311 T HA -0.117 4.239 4.350 0.009 0.000 0.267 311 T C 1.691 176.370 174.700 -0.035 0.000 1.039 311 T CA 1.003 63.129 62.100 0.043 0.000 1.142 311 T CB -0.060 68.913 68.868 0.176 0.000 0.866 311 T HN 0.067 nan 8.240 nan 0.000 0.444 312 L N 0.553 121.735 121.223 -0.069 0.000 2.109 312 L HA 0.170 4.515 4.340 0.009 0.000 0.207 312 L C 2.252 179.078 176.870 -0.073 0.000 1.086 312 L CA 1.180 55.919 54.840 -0.168 0.000 0.760 312 L CB -1.113 40.844 42.059 -0.169 0.000 0.910 312 L HN 0.273 nan 8.230 nan 0.000 0.437 313 L N -1.018 120.180 121.223 -0.042 0.000 2.083 313 L HA -0.215 4.131 4.340 0.009 0.000 0.209 313 L C 2.440 179.313 176.870 0.006 0.000 1.083 313 L CA 1.043 55.876 54.840 -0.013 0.000 0.752 313 L CB -0.304 41.741 42.059 -0.023 0.000 0.899 313 L HN 0.331 nan 8.230 nan 0.000 0.433 314 E N -0.036 120.165 120.200 0.002 0.000 2.031 314 E HA -0.233 4.122 4.350 0.009 0.000 0.193 314 E C 2.323 178.949 176.600 0.043 0.000 0.994 314 E CA 1.169 57.581 56.400 0.020 0.000 0.800 314 E CB -0.195 29.519 29.700 0.024 0.000 0.752 314 E HN 0.488 nan 8.360 nan 0.000 0.447 315 A N 0.922 123.763 122.820 0.036 0.000 1.873 315 A HA -0.219 4.107 4.320 0.009 0.000 0.218 315 A C 2.518 180.196 177.584 0.157 0.000 1.193 315 A CA 1.734 53.828 52.037 0.095 0.000 0.629 315 A CB -0.955 18.022 19.000 -0.039 0.000 0.826 315 A HN 0.151 nan 8.150 nan 0.000 0.447 316 V N -0.329 119.669 119.914 0.140 0.000 2.343 316 V HA -0.246 3.879 4.120 0.009 0.000 0.247 316 V C 3.003 179.154 176.094 0.096 0.000 1.051 316 V CA 2.007 64.397 62.300 0.149 0.000 1.036 316 V CB -1.185 30.713 31.823 0.125 0.000 0.654 316 V HN 0.642 nan 8.190 nan 0.000 0.451 317 A N -0.799 122.061 122.820 0.066 0.000 2.067 317 A HA -0.142 4.184 4.320 0.009 0.000 0.219 317 A C 2.152 179.764 177.584 0.045 0.000 1.158 317 A CA 1.627 53.692 52.037 0.047 0.000 0.661 317 A CB -0.237 18.783 19.000 0.032 0.000 0.801 317 A HN 0.471 nan 8.150 nan 0.000 0.452 318 K N -1.034 119.401 120.400 0.057 0.000 2.287 318 K HA 0.391 4.717 4.320 0.009 0.000 0.199 318 K C 0.403 177.033 176.600 0.050 0.000 1.061 318 K CA 0.236 56.551 56.287 0.047 0.000 0.976 318 K CB -0.146 32.383 32.500 0.048 0.000 0.898 318 K HN 0.408 nan 8.250 nan 0.000 0.492 319 L N 2.041 123.312 121.223 0.080 0.000 2.421 319 L HA 0.326 4.671 4.340 0.009 0.000 0.263 319 L C -2.090 174.806 176.870 0.044 0.000 1.122 319 L CA -2.263 52.616 54.840 0.065 0.000 0.804 319 L CB 0.432 42.564 42.059 0.121 0.000 1.150 319 L HN -0.104 nan 8.230 nan 0.000 0.457 320 P HA 0.054 nan 4.420 nan 0.000 0.268 320 P C 0.511 177.821 177.300 0.017 0.000 1.205 320 P CA -0.106 62.997 63.100 0.006 0.000 0.771 320 P CB 0.578 32.266 31.700 -0.020 0.000 0.858 321 T N 0.899 115.470 114.554 0.028 0.000 2.680 321 T HA -0.254 4.102 4.350 0.009 0.000 0.268 321 T C 1.618 176.331 174.700 0.021 0.000 1.033 321 T CA 1.636 63.759 62.100 0.039 0.000 1.152 321 T CB -0.461 68.436 68.868 0.049 0.000 0.859 321 T HN 0.444 nan 8.240 nan 0.000 0.452 322 Q N 0.767 120.569 119.800 0.004 0.000 2.364 322 Q HA 0.022 4.368 4.340 0.009 0.000 0.209 322 Q C 1.778 177.727 176.000 -0.085 0.000 0.977 322 Q CA 1.358 57.142 55.803 -0.032 0.000 0.885 322 Q CB -0.114 28.602 28.738 -0.036 0.000 0.941 322 Q HN 0.467 nan 8.270 nan 0.000 0.464 323 K N -1.655 118.699 120.400 -0.076 0.000 2.361 323 K HA 0.083 4.408 4.320 0.009 0.000 0.194 323 K C 1.007 177.511 176.600 -0.161 0.000 1.032 323 K CA 0.992 57.214 56.287 -0.108 0.000 1.048 323 K CB 0.680 33.097 32.500 -0.138 0.000 0.842 323 K HN 0.231 nan 8.250 nan 0.000 0.526 324 T N -1.872 112.615 114.554 -0.111 0.000 3.134 324 T HA 0.174 4.530 4.350 0.009 0.000 0.260 324 T C 1.052 175.655 174.700 -0.162 0.000 1.027 324 T CA -0.309 61.705 62.100 -0.144 0.000 0.913 324 T CB 0.297 69.259 68.868 0.157 0.000 1.046 324 T HN -0.068 nan 8.240 nan 0.000 0.553 325 E N 1.523 121.626 120.200 -0.161 0.000 2.070 325 E HA -0.104 4.252 4.350 0.009 0.000 0.197 325 E C 2.193 178.693 176.600 -0.166 0.000 1.004 325 E CA 1.209 57.575 56.400 -0.058 0.000 0.805 325 E CB -0.346 29.370 29.700 0.026 0.000 0.744 325 E HN 0.467 nan 8.360 nan 0.000 0.451 326 V N 1.139 120.786 119.914 -0.445 0.000 2.379 326 V HA -0.207 3.918 4.120 0.009 0.000 0.245 326 V C 2.192 178.101 176.094 -0.308 0.000 1.044 326 V CA 1.368 63.232 62.300 -0.726 0.000 1.036 326 V CB -0.659 30.738 31.823 -0.711 0.000 0.664 326 V HN 0.067 nan 8.190 nan 0.000 0.453 327 F N 1.038 120.883 119.950 -0.175 0.000 2.126 327 F HA -0.136 4.397 4.527 0.009 0.000 0.299 327 F C 2.567 178.320 175.800 -0.078 0.000 1.096 327 F CA 1.228 59.170 58.000 -0.095 0.000 1.255 327 F CB -1.147 37.834 39.000 -0.031 0.000 0.997 327 F HN 0.077 nan 8.300 nan 0.000 0.479 328 R N -0.101 120.476 120.500 0.130 0.000 2.115 328 R HA -0.053 4.292 4.340 0.009 0.000 0.230 328 R C 2.589 178.913 176.300 0.041 0.000 1.111 328 R CA 0.943 57.090 56.100 0.078 0.000 0.976 328 R CB -1.022 29.324 30.300 0.076 0.000 0.870 328 R HN 0.393 nan 8.270 nan 0.000 0.445 329 G N 0.531 109.356 108.800 0.041 0.000 2.446 329 G HA2 -0.235 3.731 3.960 0.009 0.000 0.217 329 G HA3 -0.235 3.731 3.960 0.009 0.000 0.217 329 G C 1.436 176.333 174.900 -0.005 0.000 1.168 329 G CA 0.816 45.968 45.100 0.087 0.000 0.771 329 G HN 0.128 nan 8.290 nan 0.000 0.551 330 V N 0.899 120.784 119.914 -0.049 0.000 2.343 330 V HA -0.130 3.995 4.120 0.009 0.000 0.247 330 V C 2.932 178.972 176.094 -0.090 0.000 1.051 330 V CA 1.527 63.775 62.300 -0.087 0.000 1.036 330 V CB -0.446 31.350 31.823 -0.045 0.000 0.654 330 V HN 0.339 nan 8.190 nan 0.000 0.451 331 L N -0.483 120.708 121.223 -0.053 0.000 2.083 331 L HA -0.146 4.200 4.340 0.009 0.000 0.209 331 L C 2.731 179.572 176.870 -0.049 0.000 1.083 331 L CA 1.322 56.125 54.840 -0.062 0.000 0.752 331 L CB -0.614 41.428 42.059 -0.028 0.000 0.899 331 L HN 0.309 nan 8.230 nan 0.000 0.433 332 E N -0.119 120.065 120.200 -0.027 0.000 2.110 332 E HA -0.203 4.153 4.350 0.009 0.000 0.193 332 E C 2.251 178.858 176.600 0.011 0.000 0.988 332 E CA 0.954 57.349 56.400 -0.009 0.000 0.804 332 E CB -0.093 29.581 29.700 -0.044 0.000 0.745 332 E HN 0.513 nan 8.360 nan 0.000 0.458 333 Q N -0.014 119.776 119.800 -0.017 0.000 2.172 333 Q HA 0.014 4.360 4.340 0.009 0.000 0.200 333 Q C 2.385 178.444 176.000 0.099 0.000 0.964 333 Q CA 0.530 56.354 55.803 0.036 0.000 0.855 333 Q CB -0.092 28.634 28.738 -0.019 0.000 0.918 333 Q HN 0.337 nan 8.270 nan 0.000 0.444 334 L N 0.335 121.519 121.223 -0.065 0.000 2.478 334 L HA -0.043 4.303 4.340 0.009 0.000 0.223 334 L C 2.393 179.232 176.870 -0.052 0.000 1.140 334 L CA 0.252 54.982 54.840 -0.183 0.000 0.842 334 L CB -0.158 41.710 42.059 -0.319 0.000 0.953 334 L HN 0.136 nan 8.230 nan 0.000 0.452 335 R N -0.027 120.463 120.500 -0.016 0.000 2.075 335 R HA -0.156 4.190 4.340 0.009 0.000 0.230 335 R C 0.222 176.383 176.300 -0.231 0.000 1.140 335 R CA 1.564 57.583 56.100 -0.134 0.000 0.928 335 R CB -0.335 29.912 30.300 -0.088 0.000 0.834 335 R HN 0.275 nan 8.270 nan 0.000 0.429 336 W N 0.520 121.893 121.300 0.122 0.000 1.906 336 W HA 0.290 4.957 4.660 0.010 0.000 0.311 336 W C -0.985 175.627 176.519 0.156 0.000 0.785 336 W CA -0.674 56.741 57.345 0.117 0.000 1.899 336 W CB 0.190 29.700 29.460 0.084 0.000 2.111 336 W HN -0.028 nan 8.180 nan 0.000 0.352 337 F N 1.895 121.917 119.950 0.121 0.000 2.496 337 F HA 0.684 5.216 4.527 0.009 0.000 0.341 337 F C 0.852 176.686 175.800 0.056 0.000 1.134 337 F CA -0.447 57.598 58.000 0.075 0.000 0.968 337 F CB 0.459 39.468 39.000 0.016 0.000 1.205 337 F HN 0.300 nan 8.300 nan 0.000 0.436 338 A N 3.527 126.387 122.820 0.067 0.000 5.584 338 A HA 0.090 4.416 4.320 0.009 0.000 0.303 338 A C 0.532 178.202 177.584 0.144 0.000 1.923 338 A CA 0.948 53.047 52.037 0.103 0.000 0.717 338 A CB -1.916 17.175 19.000 0.152 0.000 1.281 338 A HN 1.788 nan 8.150 nan 0.000 0.379 339 G N -3.525 105.350 108.800 0.126 0.000 2.866 339 G HA2 0.546 4.512 3.960 0.009 0.000 0.289 339 G HA3 0.546 4.512 3.960 0.009 0.000 0.289 339 G C 0.234 175.174 174.900 0.065 0.000 1.396 339 G CA 0.423 45.574 45.100 0.084 0.000 0.848 339 G HN 0.658 nan 8.290 nan 0.000 0.515 340 K N -0.473 119.947 120.400 0.033 0.000 2.103 340 K HA -0.121 4.205 4.320 0.009 0.000 0.207 340 K C 2.556 179.174 176.600 0.030 0.000 1.048 340 K CA 1.473 57.770 56.287 0.017 0.000 0.930 340 K CB -0.188 32.314 32.500 0.003 0.000 0.716 340 K HN 0.491 nan 8.250 nan 0.000 0.444 341 Q N 0.174 119.998 119.800 0.040 0.000 2.050 341 Q HA -0.093 4.253 4.340 0.009 0.000 0.202 341 Q C 2.214 178.248 176.000 0.056 0.000 0.980 341 Q CA 1.211 57.040 55.803 0.044 0.000 0.840 341 Q CB -0.326 28.439 28.738 0.045 0.000 0.898 341 Q HN 0.016 nan 8.270 nan 0.000 0.424 342 V N 0.715 120.673 119.914 0.073 0.000 2.379 342 V HA -0.186 3.940 4.120 0.009 0.000 0.245 342 V C 1.883 178.036 176.094 0.098 0.000 1.044 342 V CA 1.532 63.889 62.300 0.095 0.000 1.036 342 V CB -0.332 31.563 31.823 0.120 0.000 0.664 342 V HN 0.298 nan 8.190 nan 0.000 0.453 343 K N -0.081 120.371 120.400 0.087 0.000 2.283 343 K HA -0.067 4.259 4.320 0.009 0.000 0.202 343 K C 2.208 178.812 176.600 0.008 0.000 1.048 343 K CA 1.235 57.544 56.287 0.035 0.000 0.948 343 K CB -0.128 32.367 32.500 -0.008 0.000 0.742 343 K HN 0.352 nan 8.250 nan 0.000 0.458 344 S N 0.415 116.129 115.700 0.024 0.000 2.489 344 S HA -0.056 4.420 4.470 0.009 0.000 0.228 344 S C 1.794 176.413 174.600 0.033 0.000 0.995 344 S CA 0.993 59.205 58.200 0.020 0.000 0.934 344 S CB 0.272 63.487 63.200 0.025 0.000 0.771 344 S HN 0.309 nan 8.310 nan 0.000 0.522 345 V N -2.359 117.582 119.914 0.045 0.000 3.473 345 V HA 0.591 4.716 4.120 0.009 0.000 0.253 345 V C 0.647 176.775 176.094 0.057 0.000 1.340 345 V CA 0.042 62.375 62.300 0.055 0.000 1.103 345 V CB -0.575 31.287 31.823 0.065 0.000 0.881 345 V HN 0.237 nan 8.190 nan 0.000 0.451 346 A N 2.688 125.545 122.820 0.062 0.000 2.524 346 A HA 0.573 4.898 4.320 0.009 0.000 0.250 346 A C 0.721 178.328 177.584 0.039 0.000 1.078 346 A CA 0.778 52.858 52.037 0.071 0.000 0.761 346 A CB -0.330 18.740 19.000 0.117 0.000 1.012 346 A HN 1.119 nan 8.150 nan 0.000 0.500 347 S N 3.047 118.770 115.700 0.039 0.000 2.610 347 S HA 0.411 4.886 4.470 0.009 0.000 0.273 347 S C 1.089 175.698 174.600 0.016 0.000 1.274 347 S CA -0.707 57.504 58.200 0.018 0.000 1.023 347 S CB 0.969 64.182 63.200 0.022 0.000 0.962 347 S HN 0.699 nan 8.310 nan 0.000 0.523 348 L N 2.040 123.253 121.223 -0.017 0.000 1.994 348 L HA -0.009 4.336 4.340 0.009 0.000 0.208 348 L C 2.539 179.434 176.870 0.041 0.000 1.071 348 L CA 2.094 56.926 54.840 -0.013 0.000 0.745 348 L CB -1.288 40.713 42.059 -0.096 0.000 0.892 348 L HN 1.029 nan 8.230 nan 0.000 0.431 349 G N -1.105 107.707 108.800 0.020 0.000 2.422 349 G HA2 -0.232 3.734 3.960 0.009 0.000 0.218 349 G HA3 -0.232 3.734 3.960 0.009 0.000 0.218 349 G C 1.461 176.400 174.900 0.063 0.000 1.146 349 G CA 0.676 45.797 45.100 0.035 0.000 0.769 349 G HN 0.558 nan 8.290 nan 0.000 0.547 350 G N 0.791 109.621 108.800 0.051 0.000 2.440 350 G HA2 -0.306 3.659 3.960 0.009 0.000 0.218 350 G HA3 -0.306 3.659 3.960 0.009 0.000 0.218 350 G C 1.631 176.584 174.900 0.089 0.000 1.154 350 G CA 1.215 46.348 45.100 0.054 0.000 0.767 350 G HN 0.557 nan 8.290 nan 0.000 0.552 351 N N 0.124 118.896 118.700 0.120 0.000 2.084 351 N HA -0.059 4.687 4.740 0.009 0.000 0.190 351 N C 2.209 177.833 175.510 0.190 0.000 1.030 351 N CA 1.212 54.356 53.050 0.156 0.000 0.849 351 N CB -0.197 38.406 38.487 0.194 0.000 1.012 351 N HN 0.392 nan 8.380 nan 0.000 0.423 352 I N 0.319 121.032 120.570 0.238 0.000 2.142 352 I HA -0.243 3.933 4.170 0.009 0.000 0.240 352 I C 1.649 177.978 176.117 0.353 0.000 1.078 352 I CA 0.778 62.285 61.300 0.344 0.000 1.343 352 I CB -0.202 37.982 38.000 0.306 0.000 1.046 352 I HN 0.257 nan 8.210 nan 0.000 0.405 353 I N 0.158 120.866 120.570 0.230 0.000 2.500 353 I HA -0.156 4.020 4.170 0.009 0.000 0.252 353 I C 2.548 178.728 176.117 0.105 0.000 1.142 353 I CA 1.292 62.697 61.300 0.174 0.000 1.451 353 I CB -1.678 36.379 38.000 0.095 0.000 1.093 353 I HN 0.238 nan 8.210 nan 0.000 0.430 354 T N 1.634 116.236 114.554 0.079 0.000 2.685 354 T HA -0.174 4.182 4.350 0.009 0.000 0.268 354 T C 1.317 176.021 174.700 0.007 0.000 1.034 354 T CA 1.660 63.777 62.100 0.028 0.000 1.149 354 T CB -0.400 68.487 68.868 0.031 0.000 0.860 354 T HN 0.567 nan 8.240 nan 0.000 0.449 355 A N 1.271 124.126 122.820 0.058 0.000 2.739 355 A HA -0.128 4.198 4.320 0.009 0.000 0.296 355 A C 0.860 178.364 177.584 -0.135 0.000 1.488 355 A CA 0.684 52.716 52.037 -0.008 0.000 0.746 355 A CB -2.180 16.894 19.000 0.123 0.000 1.047 355 A HN 0.594 nan 8.150 nan 0.000 0.477 356 S N -0.229 115.414 115.700 -0.095 0.000 2.549 356 S HA 0.447 4.923 4.470 0.009 0.000 0.283 356 S C -0.414 174.134 174.600 -0.086 0.000 1.320 356 S CA -0.591 57.561 58.200 -0.080 0.000 1.058 356 S CB 0.600 63.780 63.200 -0.033 0.000 0.882 356 S HN 0.311 nan 8.310 nan 0.000 0.498 357 P HA -0.108 nan 4.420 nan 0.000 0.217 357 P C 0.718 178.013 177.300 -0.008 0.000 1.148 357 P CA 1.010 64.112 63.100 0.004 0.000 0.828 357 P CB -0.127 31.632 31.700 0.099 0.000 0.783 358 I N -5.201 115.370 120.570 0.002 0.000 3.914 358 I HA 0.241 4.417 4.170 0.009 0.000 0.333 358 I C 0.438 176.550 176.117 -0.009 0.000 1.449 358 I CA -1.211 60.093 61.300 0.007 0.000 1.135 358 I CB -1.214 36.797 38.000 0.018 0.000 1.073 358 I HN -0.286 nan 8.210 nan 0.000 0.401 359 S N 1.412 117.097 115.700 -0.026 0.000 2.546 359 S HA -0.017 4.459 4.470 0.009 0.000 0.290 359 S C 0.943 175.543 174.600 0.001 0.000 1.290 359 S CA 0.127 58.323 58.200 -0.007 0.000 1.069 359 S CB 0.156 63.346 63.200 -0.015 0.000 0.846 359 S HN 0.455 nan 8.310 nan 0.000 0.495 360 D N 3.977 124.404 120.400 0.046 0.000 2.348 360 D HA 0.064 4.710 4.640 0.009 0.000 0.211 360 D C 1.530 177.801 176.300 -0.048 0.000 0.998 360 D CA 0.623 54.649 54.000 0.043 0.000 0.873 360 D CB 0.198 41.087 40.800 0.149 0.000 0.925 360 D HN 0.530 nan 8.370 nan 0.000 0.524 361 L N 0.313 121.479 121.223 -0.094 0.000 2.221 361 L HA 0.036 4.381 4.340 0.009 0.000 0.202 361 L C 2.009 178.545 176.870 -0.557 0.000 1.074 361 L CA 0.265 54.848 54.840 -0.429 0.000 0.795 361 L CB -0.246 41.606 42.059 -0.344 0.000 0.960 361 L HN -0.166 nan 8.230 nan 0.000 0.458 362 N N 0.529 119.144 118.700 -0.141 0.000 2.149 362 N HA -0.131 4.615 4.740 0.009 0.000 0.188 362 N C -0.869 174.687 175.510 0.077 0.000 1.019 362 N CA 1.413 54.517 53.050 0.090 0.000 0.857 362 N CB -1.321 37.234 38.487 0.113 0.000 0.997 362 N HN 0.207 nan 8.380 nan 0.000 0.426 363 P HA -0.066 nan 4.420 nan 0.000 0.218 363 P C 1.680 178.985 177.300 0.008 0.000 1.148 363 P CA 0.695 63.792 63.100 -0.004 0.000 0.822 363 P CB 0.143 31.809 31.700 -0.057 0.000 0.784 364 V N -1.609 118.263 119.914 -0.069 0.000 2.488 364 V HA -0.152 3.973 4.120 0.009 0.000 0.246 364 V C 2.112 178.282 176.094 0.127 0.000 1.046 364 V CA 1.494 63.835 62.300 0.069 0.000 1.053 364 V CB -1.188 30.558 31.823 -0.128 0.000 0.679 364 V HN 0.051 nan 8.190 nan 0.000 0.458 365 F N -0.955 119.047 119.950 0.086 0.000 2.186 365 F HA -0.193 4.340 4.527 0.010 0.000 0.299 365 F C 2.431 178.269 175.800 0.064 0.000 1.090 365 F CA 1.516 59.540 58.000 0.040 0.000 1.307 365 F CB -0.221 38.798 39.000 0.031 0.000 1.019 365 F HN 0.124 nan 8.300 nan 0.000 0.489 366 M N 0.620 120.398 119.600 0.296 0.000 2.077 366 M HA -0.131 4.355 4.480 0.009 0.000 0.261 366 M C 2.420 178.831 176.300 0.185 0.000 1.070 366 M CA 1.909 57.349 55.300 0.234 0.000 1.125 366 M CB -0.230 32.536 32.600 0.277 0.000 1.339 366 M HN 0.103 nan 8.290 nan 0.000 0.409 367 A N -0.211 122.721 122.820 0.186 0.000 2.070 367 A HA -0.126 4.200 4.320 0.009 0.000 0.220 367 A C 2.007 179.747 177.584 0.260 0.000 1.159 367 A CA 1.899 54.042 52.037 0.177 0.000 0.656 367 A CB -0.792 18.257 19.000 0.082 0.000 0.800 367 A HN 0.721 nan 8.150 nan 0.000 0.453 368 S N -1.977 113.879 115.700 0.260 0.000 2.540 368 S HA 0.400 4.876 4.470 0.009 0.000 0.218 368 S C 1.224 175.858 174.600 0.057 0.000 0.977 368 S CA 0.754 59.037 58.200 0.138 0.000 0.918 368 S CB -0.399 62.764 63.200 -0.062 0.000 0.806 368 S HN 1.771 nan 8.310 nan 0.000 0.496 369 G N 2.043 110.887 108.800 0.072 0.000 2.390 369 G HA2 -0.262 3.703 3.960 0.009 0.000 0.299 369 G HA3 -0.262 3.703 3.960 0.009 0.000 0.299 369 G C 0.119 174.999 174.900 -0.034 0.000 1.002 369 G CA 0.491 45.600 45.100 0.015 0.000 0.979 369 G HN 0.553 nan 8.290 nan 0.000 0.513 370 T N 0.473 115.013 114.554 -0.024 0.000 2.905 370 T HA 0.189 4.544 4.350 0.009 0.000 0.299 370 T C 0.981 175.573 174.700 -0.179 0.000 1.024 370 T CA 0.568 62.603 62.100 -0.108 0.000 1.151 370 T CB 0.534 69.319 68.868 -0.139 0.000 0.987 370 T HN 0.446 nan 8.240 nan 0.000 0.535 371 K N 3.251 123.540 120.400 -0.184 0.000 2.234 371 K HA 0.409 4.734 4.320 0.009 0.000 0.282 371 K C -0.411 176.052 176.600 -0.229 0.000 1.039 371 K CA -0.402 55.772 56.287 -0.188 0.000 0.928 371 K CB 0.798 33.214 32.500 -0.139 0.000 1.039 371 K HN 0.452 nan 8.250 nan 0.000 0.470 372 L N 2.730 123.801 121.223 -0.254 0.000 2.305 372 L HA 0.302 4.647 4.340 0.009 0.000 0.284 372 L C -0.188 176.580 176.870 -0.170 0.000 1.013 372 L CA -0.738 53.949 54.840 -0.255 0.000 0.819 372 L CB 1.751 43.577 42.059 -0.388 0.000 1.227 372 L HN 0.554 nan 8.230 nan 0.000 0.417 373 T N 4.755 119.233 114.554 -0.127 0.000 2.733 373 T HA 0.599 4.954 4.350 0.009 0.000 0.294 373 T C -0.058 174.605 174.700 -0.061 0.000 0.956 373 T CA -0.076 61.972 62.100 -0.086 0.000 0.987 373 T CB 0.527 69.350 68.868 -0.075 0.000 0.920 373 T HN 0.268 nan 8.240 nan 0.000 0.470 374 I N 3.315 123.859 120.570 -0.043 0.000 2.465 374 I HA 0.596 4.772 4.170 0.009 0.000 0.291 374 I C -0.547 175.560 176.117 -0.016 0.000 1.014 374 I CA -1.023 60.266 61.300 -0.018 0.000 1.093 374 I CB 2.036 40.041 38.000 0.009 0.000 1.267 374 I HN 0.259 nan 8.210 nan 0.000 0.431 375 V N 4.162 124.068 119.914 -0.014 0.000 2.876 375 V HA 0.689 4.815 4.120 0.009 0.000 0.312 375 V C -0.198 175.888 176.094 -0.014 0.000 1.085 375 V CA -0.426 61.865 62.300 -0.016 0.000 0.945 375 V CB 2.196 34.008 31.823 -0.018 0.000 1.017 375 V HN 0.911 nan 8.190 nan 0.000 0.428 376 S N 2.899 118.590 115.700 -0.015 0.000 2.811 376 S HA 0.648 5.124 4.470 0.009 0.000 0.311 376 S C -0.335 174.255 174.600 -0.017 0.000 1.152 376 S CA -0.979 57.211 58.200 -0.016 0.000 0.864 376 S CB 1.537 64.727 63.200 -0.017 0.000 1.226 376 S HN 0.771 nan 8.310 nan 0.000 0.541 377 R N 0.497 120.986 120.500 -0.019 0.000 2.507 377 R HA 0.414 4.760 4.340 0.009 0.000 0.341 377 R C 1.250 177.540 176.300 -0.017 0.000 0.960 377 R CA 1.457 57.546 56.100 -0.019 0.000 1.032 377 R CB -1.127 29.159 30.300 -0.023 0.000 0.933 377 R HN 1.323 nan 8.270 nan 0.000 0.418 378 G N 2.365 111.156 108.800 -0.016 0.000 4.240 378 G HA2 -0.347 3.619 3.960 0.009 0.000 0.254 378 G HA3 -0.347 3.619 3.960 0.009 0.000 0.254 378 G C 0.044 174.936 174.900 -0.014 0.000 1.712 378 G CA -0.071 45.020 45.100 -0.015 0.000 1.374 378 G HN 0.910 nan 8.290 nan 0.000 0.631 379 T N -0.244 114.302 114.554 -0.014 0.000 2.937 379 T HA 0.441 4.796 4.350 0.009 0.000 0.316 379 T C 0.162 174.852 174.700 -0.016 0.000 1.079 379 T CA 1.142 63.233 62.100 -0.014 0.000 1.131 379 T CB 1.597 70.457 68.868 -0.013 0.000 1.000 379 T HN 1.020 nan 8.240 nan 0.000 0.549 380 R N 2.075 122.565 120.500 -0.017 0.000 2.508 380 R HA 0.440 4.785 4.340 0.009 0.000 0.283 380 R C -1.099 175.187 176.300 -0.022 0.000 1.120 380 R CA -0.877 55.211 56.100 -0.020 0.000 0.958 380 R CB 1.169 31.456 30.300 -0.022 0.000 1.215 380 R HN 1.022 nan 8.270 nan 0.000 0.427 381 R N 1.920 122.405 120.500 -0.026 0.000 2.548 381 R HA 0.403 4.749 4.340 0.009 0.000 0.280 381 R C -1.692 174.582 176.300 -0.043 0.000 1.061 381 R CA -0.789 55.294 56.100 -0.029 0.000 0.915 381 R CB 2.141 32.428 30.300 -0.021 0.000 1.210 381 R HN 0.402 nan 8.270 nan 0.000 0.442 382 T N 2.761 117.284 114.554 -0.052 0.000 2.794 382 T HA 0.465 4.821 4.350 0.009 0.000 0.280 382 T C -0.073 174.579 174.700 -0.080 0.000 0.987 382 T CA -0.606 61.449 62.100 -0.074 0.000 0.993 382 T CB 1.416 70.239 68.868 -0.073 0.000 0.939 382 T HN 0.529 nan 8.240 nan 0.000 0.449 383 V N 1.305 121.150 119.914 -0.114 0.000 2.709 383 V HA 0.741 4.866 4.120 0.009 0.000 0.308 383 V C -3.102 172.890 176.094 -0.170 0.000 1.062 383 V CA -3.250 58.977 62.300 -0.121 0.000 0.901 383 V CB 1.684 33.445 31.823 -0.103 0.000 1.003 383 V HN 0.508 nan 8.190 nan 0.000 0.425 384 P HA 0.274 nan 4.420 nan 0.000 0.275 384 P C -0.267 176.923 177.300 -0.183 0.000 1.227 384 P CA -0.357 62.660 63.100 -0.138 0.000 0.781 384 P CB 0.544 32.197 31.700 -0.078 0.000 0.906 385 M N 3.693 123.163 119.600 -0.218 0.000 2.217 385 M HA 0.113 4.598 4.480 0.009 0.000 0.352 385 M C -0.367 175.898 176.300 -0.059 0.000 1.376 385 M CA 0.793 55.947 55.300 -0.242 0.000 1.107 385 M CB -0.132 32.341 32.600 -0.212 0.000 1.723 385 M HN 0.447 nan 8.290 nan 0.000 0.461 386 D N 2.143 122.518 120.400 -0.042 0.000 2.798 386 D HA 0.180 4.826 4.640 0.009 0.000 0.308 386 D C 0.844 177.177 176.300 0.056 0.000 1.187 386 D CA -0.364 53.651 54.000 0.026 0.000 1.033 386 D CB 0.128 40.901 40.800 -0.045 0.000 1.445 386 D HN 0.667 nan 8.370 nan 0.000 0.550 387 H N -1.415 117.741 119.070 0.143 0.000 2.456 387 H HA -0.099 4.463 4.556 0.009 0.000 0.296 387 H C 1.274 176.704 175.328 0.169 0.000 1.079 387 H CA 1.985 58.140 56.048 0.179 0.000 1.322 387 H CB -0.881 28.964 29.762 0.138 0.000 1.388 387 H HN 0.518 nan 8.280 nan 0.000 0.538 388 T N -2.343 112.021 114.554 -0.317 0.000 3.085 388 T HA -0.104 4.251 4.350 0.009 0.000 0.263 388 T C 1.697 176.371 174.700 -0.043 0.000 1.127 388 T CA 0.138 62.162 62.100 -0.127 0.000 1.103 388 T CB -0.851 67.901 68.868 -0.193 0.000 0.921 388 T HN 0.238 nan 8.240 nan 0.000 0.510 389 F N 1.673 121.471 119.950 -0.253 0.000 2.365 389 F HA 0.322 4.854 4.527 0.009 0.000 0.300 389 F C -0.082 175.392 175.800 -0.543 0.000 1.090 389 F CA -0.610 57.119 58.000 -0.452 0.000 1.408 389 F CB -0.109 38.497 39.000 -0.657 0.000 1.060 389 F HN 0.169 nan 8.300 nan 0.000 0.534 390 F N 1.686 121.637 119.950 0.002 0.000 2.451 390 F HA 0.323 4.855 4.527 0.010 0.000 0.367 390 F C -1.601 174.195 175.800 -0.007 0.000 1.100 390 F CA -1.986 55.984 58.000 -0.049 0.000 1.171 390 F CB 0.488 39.522 39.000 0.056 0.000 1.405 390 F HN -0.212 nan 8.300 nan 0.000 0.482 391 P HA -0.038 nan 4.420 nan 0.000 0.217 391 P C 0.275 177.635 177.300 0.101 0.000 1.154 391 P CA 0.955 64.098 63.100 0.072 0.000 0.841 391 P CB 0.478 32.184 31.700 0.010 0.000 0.788 392 S N -2.700 113.060 115.700 0.101 0.000 2.720 392 S HA 0.349 4.824 4.470 0.009 0.000 0.287 392 S C -0.918 173.776 174.600 0.157 0.000 1.168 392 S CA -0.918 57.357 58.200 0.124 0.000 0.832 392 S CB 0.259 63.521 63.200 0.103 0.000 1.166 392 S HN -0.006 nan 8.310 nan 0.000 0.493 393 Y N 2.767 123.091 120.300 0.041 0.000 2.802 393 Y HA 0.160 4.716 4.550 0.009 0.000 0.333 393 Y C 1.242 177.165 175.900 0.038 0.000 1.244 393 Y CA 0.854 58.974 58.100 0.033 0.000 1.558 393 Y CB -0.006 38.469 38.460 0.025 0.000 1.233 393 Y HN 0.788 nan 8.280 nan 0.000 0.547 394 R N 2.120 122.385 120.500 -0.391 0.000 3.863 394 R HA -0.233 4.113 4.340 0.009 0.000 0.313 394 R C -0.767 175.454 176.300 -0.132 0.000 1.202 394 R CA 0.926 56.801 56.100 -0.375 0.000 0.852 394 R CB -1.657 28.262 30.300 -0.635 0.000 1.292 394 R HN 0.640 nan 8.270 nan 0.000 0.519 395 K N 0.782 121.160 120.400 -0.037 0.000 2.259 395 K HA 0.456 4.782 4.320 0.009 0.000 0.249 395 K C 0.654 177.231 176.600 -0.039 0.000 0.942 395 K CA -0.264 56.005 56.287 -0.031 0.000 0.816 395 K CB 2.248 34.737 32.500 -0.019 0.000 1.155 395 K HN 0.174 nan 8.250 nan 0.000 0.428 396 T N -1.726 112.708 114.554 -0.201 0.000 2.940 396 T HA 0.374 4.729 4.350 0.009 0.000 0.288 396 T C -0.134 174.213 174.700 -0.587 0.000 1.045 396 T CA -0.895 60.843 62.100 -0.603 0.000 1.018 396 T CB 0.922 69.316 68.868 -0.790 0.000 1.151 396 T HN 0.216 nan 8.240 nan 0.000 0.529 397 L N 1.748 122.433 121.223 -0.896 0.000 2.423 397 L HA 0.451 4.796 4.340 0.009 0.000 0.249 397 L C -0.909 175.817 176.870 -0.240 0.000 1.276 397 L CA -0.145 54.447 54.840 -0.413 0.000 1.199 397 L CB -1.407 40.503 42.059 -0.249 0.000 1.407 397 L HN 0.503 nan 8.230 nan 0.000 0.410 398 L N 0.729 121.840 121.223 -0.187 0.000 2.370 398 L HA 0.618 4.964 4.340 0.009 0.000 0.266 398 L C 0.721 177.557 176.870 -0.057 0.000 1.002 398 L CA -0.825 53.971 54.840 -0.074 0.000 0.818 398 L CB 1.886 43.912 42.059 -0.055 0.000 1.325 398 L HN 0.403 nan 8.230 nan 0.000 0.418 399 G N 1.117 109.898 108.800 -0.031 0.000 2.539 399 G HA2 0.328 4.294 3.960 0.009 0.000 0.258 399 G HA3 0.328 4.294 3.960 0.009 0.000 0.258 399 G C -1.483 173.402 174.900 -0.024 0.000 1.202 399 G CA -0.884 44.200 45.100 -0.026 0.000 0.851 399 G HN 0.497 nan 8.290 nan 0.000 0.556 400 P HA -0.110 nan 4.420 nan 0.000 0.220 400 P C 0.794 178.084 177.300 -0.017 0.000 1.144 400 P CA 1.248 64.339 63.100 -0.016 0.000 0.800 400 P CB 0.401 32.097 31.700 -0.007 0.000 0.772 401 E N -0.598 119.592 120.200 -0.017 0.000 2.481 401 E HA 0.087 4.443 4.350 0.009 0.000 0.198 401 E C 0.285 176.873 176.600 -0.019 0.000 1.027 401 E CA -0.101 56.288 56.400 -0.018 0.000 0.900 401 E CB 0.263 29.951 29.700 -0.019 0.000 0.993 401 E HN 0.494 nan 8.360 nan 0.000 0.482 402 E N 1.360 121.550 120.200 -0.017 0.000 2.319 402 E HA 0.357 4.712 4.350 0.009 0.000 0.268 402 E C -0.278 176.314 176.600 -0.014 0.000 1.050 402 E CA -0.503 55.889 56.400 -0.013 0.000 0.878 402 E CB 1.345 31.042 29.700 -0.005 0.000 1.066 402 E HN 0.031 nan 8.360 nan 0.000 0.406 403 I N -0.831 119.732 120.570 -0.012 0.000 2.689 403 I HA 0.350 4.526 4.170 0.009 0.000 0.299 403 I C -1.098 175.017 176.117 -0.002 0.000 1.059 403 I CA -1.296 59.996 61.300 -0.013 0.000 1.055 403 I CB 1.111 39.096 38.000 -0.024 0.000 1.243 403 I HN 0.294 nan 8.210 nan 0.000 0.425 404 L N 5.089 126.315 121.223 0.006 0.000 2.361 404 L HA 0.326 4.672 4.340 0.009 0.000 0.278 404 L C 0.355 177.216 176.870 -0.015 0.000 1.113 404 L CA 0.113 54.955 54.840 0.003 0.000 0.849 404 L CB 1.027 43.099 42.059 0.021 0.000 1.155 404 L HN 0.891 nan 8.230 nan 0.000 0.452 405 L N 3.959 125.166 121.223 -0.027 0.000 2.145 405 L HA 0.359 4.705 4.340 0.009 0.000 0.201 405 L C 0.636 177.486 176.870 -0.033 0.000 1.075 405 L CA 1.422 56.245 54.840 -0.027 0.000 0.773 405 L CB -0.080 41.962 42.059 -0.029 0.000 0.936 405 L HN 0.877 nan 8.230 nan 0.000 0.451 406 S N -1.678 113.989 115.700 -0.054 0.000 2.570 406 S HA 0.662 5.138 4.470 0.009 0.000 0.270 406 S C -0.977 173.559 174.600 -0.106 0.000 1.149 406 S CA -0.745 57.416 58.200 -0.064 0.000 0.837 406 S CB 1.481 64.642 63.200 -0.066 0.000 1.124 406 S HN -0.032 nan 8.310 nan 0.000 0.465 407 I N 1.195 121.699 120.570 -0.110 0.000 2.468 407 I HA 0.436 4.612 4.170 0.009 0.000 0.285 407 I C -0.483 175.544 176.117 -0.149 0.000 1.039 407 I CA -0.147 61.038 61.300 -0.192 0.000 1.074 407 I CB 1.948 39.775 38.000 -0.287 0.000 1.228 407 I HN 0.859 nan 8.210 nan 0.000 0.436 408 E N 7.419 127.511 120.200 -0.179 0.000 2.081 408 E HA 0.476 4.831 4.350 0.009 0.000 0.276 408 E C -0.987 175.525 176.600 -0.146 0.000 0.950 408 E CA -0.559 55.747 56.400 -0.157 0.000 0.776 408 E CB 0.892 30.499 29.700 -0.155 0.000 1.094 408 E HN 0.528 nan 8.360 nan 0.000 0.402 409 I N 7.498 128.023 120.570 -0.076 0.000 2.352 409 I HA 0.235 4.410 4.170 0.009 0.000 0.290 409 I C -1.907 174.209 176.117 -0.002 0.000 1.036 409 I CA -2.145 59.159 61.300 0.007 0.000 1.336 409 I CB 0.840 38.947 38.000 0.178 0.000 1.407 409 I HN 0.401 nan 8.210 nan 0.000 0.497 410 P HA 0.091 nan 4.420 nan 0.000 0.278 410 P C -0.955 176.143 177.300 -0.337 0.000 1.238 410 P CA -0.143 62.847 63.100 -0.183 0.000 0.794 410 P CB 0.415 32.035 31.700 -0.133 0.000 0.955 411 Y N 0.292 120.473 120.300 -0.199 0.000 2.578 411 Y HA 0.049 4.604 4.550 0.009 0.000 0.339 411 Y C 1.769 177.475 175.900 -0.323 0.000 1.231 411 Y CA 0.054 57.940 58.100 -0.356 0.000 1.461 411 Y CB 0.261 38.626 38.460 -0.158 0.000 1.323 411 Y HN 0.356 nan 8.280 nan 0.000 0.590 412 S N 2.994 118.580 115.700 -0.189 0.000 2.616 412 S HA 0.624 5.099 4.470 0.009 0.000 0.277 412 S C -0.365 174.154 174.600 -0.136 0.000 1.234 412 S CA -1.143 56.949 58.200 -0.179 0.000 1.028 412 S CB 1.475 64.547 63.200 -0.212 0.000 0.988 412 S HN 0.629 nan 8.310 nan 0.000 0.522 413 R N 0.351 120.762 120.500 -0.148 0.000 2.606 413 R HA 0.426 4.772 4.340 0.009 0.000 0.249 413 R C -0.121 176.070 176.300 -0.182 0.000 1.127 413 R CA -0.977 55.043 56.100 -0.133 0.000 1.133 413 R CB 0.345 30.582 30.300 -0.105 0.000 1.243 413 R HN 0.623 nan 8.270 nan 0.000 0.558 414 E N 1.895 122.011 120.200 -0.140 0.000 2.437 414 E HA -0.097 4.259 4.350 0.009 0.000 0.263 414 E C -0.253 176.233 176.600 -0.190 0.000 1.030 414 E CA 0.747 57.063 56.400 -0.140 0.000 0.934 414 E CB 0.114 29.770 29.700 -0.074 0.000 0.943 414 E HN 0.553 nan 8.360 nan 0.000 0.444 415 D N 0.847 121.107 120.400 -0.233 0.000 3.012 415 D HA -0.221 4.425 4.640 0.009 0.000 0.222 415 D C 0.009 176.014 176.300 -0.492 0.000 1.167 415 D CA 1.108 54.999 54.000 -0.181 0.000 0.854 415 D CB -0.802 40.021 40.800 0.039 0.000 1.107 415 D HN 0.532 nan 8.370 nan 0.000 0.421 416 E N -0.416 119.257 120.200 -0.878 0.000 2.210 416 E HA 0.588 4.943 4.350 0.009 0.000 0.266 416 E C -1.000 174.979 176.600 -1.035 0.000 0.883 416 E CA -0.561 55.403 56.400 -0.727 0.000 0.761 416 E CB 1.183 30.675 29.700 -0.347 0.000 1.156 416 E HN -0.056 nan 8.360 nan 0.000 0.412 417 F N 3.187 123.138 119.950 0.001 0.000 2.599 417 F HA 0.614 5.148 4.527 0.011 0.000 0.311 417 F C -0.899 175.053 175.800 0.253 0.000 1.076 417 F CA -0.960 57.086 58.000 0.077 0.000 0.937 417 F CB 1.638 40.624 39.000 -0.023 0.000 1.282 417 F HN 0.389 nan 8.300 nan 0.000 0.460 418 F N 0.529 120.649 119.950 0.284 0.000 2.596 418 F HA 0.695 5.228 4.527 0.010 0.000 0.311 418 F C -0.840 175.015 175.800 0.093 0.000 1.116 418 F CA -0.249 57.832 58.000 0.135 0.000 0.957 418 F CB 1.952 40.944 39.000 -0.015 0.000 1.250 418 F HN 0.414 nan 8.300 nan 0.000 0.444 419 S N 2.516 117.964 115.700 -0.419 0.000 2.595 419 S HA 0.960 5.435 4.470 0.009 0.000 0.281 419 S C -1.398 172.717 174.600 -0.809 0.000 1.117 419 S CA -0.637 57.294 58.200 -0.450 0.000 0.873 419 S CB 1.936 64.956 63.200 -0.299 0.000 1.108 419 S HN 0.871 nan 8.310 nan 0.000 0.477 420 A N 1.482 123.823 122.820 -0.799 0.000 2.422 420 A HA 0.901 5.226 4.320 0.009 0.000 0.302 420 A C -1.630 175.374 177.584 -0.966 0.000 1.041 420 A CA -0.517 51.133 52.037 -0.644 0.000 0.708 420 A CB 0.728 19.596 19.000 -0.221 0.000 1.257 420 A HN 0.612 nan 8.150 nan 0.000 0.414 421 F N 0.843 120.531 119.950 -0.438 0.000 2.613 421 F HA 0.698 5.232 4.527 0.010 0.000 0.314 421 F C 0.193 175.629 175.800 -0.607 0.000 1.075 421 F CA -0.564 57.024 58.000 -0.688 0.000 0.945 421 F CB 2.713 40.817 39.000 -1.493 0.000 1.310 421 F HN 0.654 nan 8.300 nan 0.000 0.467 422 K N 0.807 121.100 120.400 -0.178 0.000 2.527 422 K HA 0.358 4.684 4.320 0.009 0.000 0.260 422 K C -1.522 175.288 176.600 0.350 0.000 0.937 422 K CA -1.119 55.226 56.287 0.096 0.000 0.826 422 K CB 2.330 34.890 32.500 0.101 0.000 1.359 422 K HN 0.683 nan 8.250 nan 0.000 0.434 423 Q N 0.855 120.906 119.800 0.418 0.000 2.315 423 Q HA 0.078 4.424 4.340 0.009 0.000 0.289 423 Q C -0.242 175.892 176.000 0.223 0.000 1.044 423 Q CA 0.346 56.337 55.803 0.314 0.000 0.920 423 Q CB 0.740 29.599 28.738 0.200 0.000 1.214 423 Q HN 0.765 nan 8.270 nan 0.000 0.392 424 A N 3.440 126.384 122.820 0.207 0.000 2.833 424 A HA 0.289 4.615 4.320 0.009 0.000 0.293 424 A C -0.561 177.079 177.584 0.093 0.000 1.338 424 A CA 0.132 52.241 52.037 0.120 0.000 0.959 424 A CB -0.011 19.032 19.000 0.072 0.000 1.094 424 A HN 0.593 nan 8.150 nan 0.000 0.569 425 S N -0.265 115.512 115.700 0.128 0.000 2.540 425 S HA 0.781 5.256 4.470 0.009 0.000 0.275 425 S C -0.771 173.884 174.600 0.091 0.000 1.123 425 S CA -0.808 57.449 58.200 0.095 0.000 0.907 425 S CB 1.794 65.058 63.200 0.107 0.000 1.081 425 S HN 0.586 nan 8.310 nan 0.000 0.476 426 R N 1.477 122.007 120.500 0.051 0.000 2.533 426 R HA 0.544 4.889 4.340 0.009 0.000 0.288 426 R C 0.101 176.413 176.300 0.020 0.000 1.039 426 R CA -0.652 55.471 56.100 0.038 0.000 0.909 426 R CB 1.376 31.685 30.300 0.015 0.000 1.195 426 R HN 0.909 nan 8.270 nan 0.000 0.438 427 R N 2.822 123.336 120.500 0.023 0.000 2.487 427 R HA 0.297 4.643 4.340 0.009 0.000 0.272 427 R C -0.853 175.448 176.300 0.003 0.000 0.928 427 R CA 0.006 56.112 56.100 0.010 0.000 1.077 427 R CB 0.899 31.208 30.300 0.014 0.000 1.265 427 R HN 0.598 nan 8.270 nan 0.000 0.537 428 E N 0.525 120.729 120.200 0.005 0.000 2.367 428 E HA 0.156 4.512 4.350 0.009 0.000 0.273 428 E C -0.715 175.884 176.600 -0.002 0.000 0.903 428 E CA -0.712 55.689 56.400 0.002 0.000 0.764 428 E CB 2.066 31.772 29.700 0.009 0.000 1.252 428 E HN -0.111 nan 8.360 nan 0.000 0.446 429 D N 1.234 121.631 120.400 -0.005 0.000 2.103 429 D HA -0.175 4.470 4.640 0.009 0.000 0.190 429 D C 0.863 177.168 176.300 0.008 0.000 0.997 429 D CA 1.826 55.819 54.000 -0.011 0.000 0.833 429 D CB 0.159 40.956 40.800 -0.005 0.000 0.961 429 D HN 0.520 nan 8.370 nan 0.000 0.447 430 D N -0.759 119.666 120.400 0.041 0.000 2.712 430 D HA 0.084 4.730 4.640 0.009 0.000 0.300 430 D C 0.196 176.544 176.300 0.080 0.000 1.521 430 D CA -0.317 53.721 54.000 0.062 0.000 0.790 430 D CB -0.675 40.181 40.800 0.092 0.000 1.155 430 D HN 0.391 nan 8.370 nan 0.000 0.456 431 I N -4.903 115.698 120.570 0.052 0.000 3.074 431 I HA 0.798 4.974 4.170 0.009 0.000 0.310 431 I C 0.212 176.350 176.117 0.035 0.000 1.153 431 I CA -0.994 60.333 61.300 0.045 0.000 0.993 431 I CB 2.303 40.318 38.000 0.025 0.000 1.237 431 I HN -0.088 nan 8.210 nan 0.000 0.443 432 A N 1.699 124.539 122.820 0.034 0.000 2.925 432 A HA -0.163 4.163 4.320 0.009 0.000 0.265 432 A C 0.058 177.672 177.584 0.049 0.000 1.419 432 A CA 0.847 52.904 52.037 0.033 0.000 0.807 432 A CB -1.700 17.318 19.000 0.030 0.000 1.043 432 A HN 0.720 nan 8.150 nan 0.000 0.600 433 K N 0.749 121.181 120.400 0.054 0.000 2.483 433 K HA 0.531 4.857 4.320 0.009 0.000 0.256 433 K C -0.363 176.290 176.600 0.088 0.000 0.961 433 K CA -0.394 55.937 56.287 0.072 0.000 0.873 433 K CB 1.468 34.006 32.500 0.063 0.000 1.107 433 K HN 0.314 nan 8.250 nan 0.000 0.432 434 V N 3.287 123.259 119.914 0.096 0.000 2.508 434 V HA 0.230 4.356 4.120 0.009 0.000 0.281 434 V C 0.582 176.858 176.094 0.302 0.000 1.041 434 V CA 0.020 62.427 62.300 0.178 0.000 1.016 434 V CB 1.122 33.000 31.823 0.092 0.000 0.984 434 V HN 0.810 nan 8.190 nan 0.000 0.478 435 T N 4.348 119.069 114.554 0.279 0.000 2.982 435 T HA 0.631 4.987 4.350 0.009 0.000 0.321 435 T C -0.937 173.820 174.700 0.095 0.000 1.229 435 T CA -0.269 61.931 62.100 0.167 0.000 1.044 435 T CB 1.118 70.037 68.868 0.084 0.000 1.184 435 T HN 1.169 nan 8.240 nan 0.000 0.477 436 C N 1.411 120.672 119.300 -0.064 0.000 3.239 436 C HA 1.019 5.485 4.460 0.009 0.000 0.317 436 C C 0.172 174.982 174.990 -0.301 0.000 1.310 436 C CA -0.535 58.341 59.018 -0.237 0.000 1.371 436 C CB 0.920 28.397 27.740 -0.437 0.000 1.714 436 C HN 1.202 nan 8.230 nan 0.000 0.473 437 G N 1.625 110.218 108.800 -0.345 0.000 2.470 437 G HA2 0.706 4.671 3.960 0.009 0.000 0.320 437 G HA3 0.706 4.671 3.960 0.009 0.000 0.320 437 G C -1.143 173.344 174.900 -0.688 0.000 1.245 437 G CA -0.660 44.179 45.100 -0.435 0.000 0.935 437 G HN 0.853 nan 8.290 nan 0.000 0.476 438 M N 1.942 120.830 119.600 -1.187 0.000 2.259 438 M HA 0.493 4.979 4.480 0.009 0.000 0.304 438 M C -0.337 175.138 176.300 -1.375 0.000 1.019 438 M CA -0.640 53.925 55.300 -1.226 0.000 0.922 438 M CB 3.150 34.812 32.600 -1.563 0.000 1.600 438 M HN 0.454 nan 8.290 nan 0.000 0.433 439 R N 1.946 122.095 120.500 -0.584 0.000 2.628 439 R HA 0.838 5.183 4.340 0.009 0.000 0.288 439 R C -2.115 174.290 176.300 0.176 0.000 0.980 439 R CA -0.642 55.420 56.100 -0.064 0.000 0.891 439 R CB 2.594 32.972 30.300 0.130 0.000 1.188 439 R HN 0.604 nan 8.270 nan 0.000 0.450 440 V N 5.719 125.742 119.914 0.181 0.000 2.709 440 V HA 0.537 4.663 4.120 0.009 0.000 0.308 440 V C -1.622 174.266 176.094 -0.343 0.000 1.062 440 V CA -0.864 61.358 62.300 -0.131 0.000 0.901 440 V CB 1.961 33.508 31.823 -0.462 0.000 1.003 440 V HN 0.691 nan 8.190 nan 0.000 0.425 441 L N 6.935 127.933 121.223 -0.375 0.000 2.322 441 L HA 0.708 5.054 4.340 0.009 0.000 0.281 441 L C -1.041 175.569 176.870 -0.435 0.000 1.014 441 L CA 0.154 54.782 54.840 -0.354 0.000 0.815 441 L CB 1.432 43.392 42.059 -0.165 0.000 1.247 441 L HN 0.582 nan 8.230 nan 0.000 0.421 442 F N 2.412 122.320 119.950 -0.071 0.000 2.403 442 F HA 0.466 4.998 4.527 0.009 0.000 0.326 442 F C 0.652 176.417 175.800 -0.059 0.000 1.081 442 F CA -0.714 57.248 58.000 -0.063 0.000 1.041 442 F CB 0.860 39.831 39.000 -0.048 0.000 1.234 442 F HN 0.392 nan 8.300 nan 0.000 0.503 443 Q N 1.886 121.778 119.800 0.153 0.000 2.364 443 Q HA 0.151 4.497 4.340 0.009 0.000 0.267 443 Q C -2.297 173.747 176.000 0.073 0.000 0.999 443 Q CA -1.668 54.178 55.803 0.072 0.000 0.886 443 Q CB 0.232 28.994 28.738 0.039 0.000 1.243 443 Q HN 0.163 nan 8.270 nan 0.000 0.415 444 P HA -0.094 nan 4.420 nan 0.000 0.261 444 P C 0.602 177.921 177.300 0.033 0.000 1.173 444 P CA 1.183 64.304 63.100 0.035 0.000 0.760 444 P CB 0.220 31.933 31.700 0.020 0.000 0.783 445 G N 1.964 110.782 108.800 0.030 0.000 2.200 445 G HA2 -0.268 3.698 3.960 0.009 0.000 0.268 445 G HA3 -0.268 3.698 3.960 0.009 0.000 0.268 445 G C 0.372 175.270 174.900 -0.003 0.000 0.986 445 G CA 0.708 45.818 45.100 0.017 0.000 0.677 445 G HN 0.834 nan 8.290 nan 0.000 0.532 446 S N -1.745 113.946 115.700 -0.016 0.000 2.759 446 S HA 0.795 5.271 4.470 0.009 0.000 0.310 446 S C 0.597 175.016 174.600 -0.301 0.000 1.123 446 S CA -0.526 57.633 58.200 -0.069 0.000 0.959 446 S CB 1.688 64.878 63.200 -0.017 0.000 1.172 446 S HN 0.174 nan 8.310 nan 0.000 0.539 447 M N 0.859 120.250 119.600 -0.348 0.000 2.655 447 M HA 0.291 4.777 4.480 0.009 0.000 0.311 447 M C 0.175 176.209 176.300 -0.445 0.000 1.229 447 M CA -0.014 54.875 55.300 -0.686 0.000 0.972 447 M CB 0.245 32.692 32.600 -0.256 0.000 1.366 447 M HN 0.721 nan 8.290 nan 0.000 0.500 448 Q N 1.555 121.118 119.800 -0.394 0.000 2.325 448 Q HA 0.367 4.713 4.340 0.009 0.000 0.262 448 Q C -0.902 175.171 176.000 0.120 0.000 0.968 448 Q CA -0.471 55.019 55.803 -0.522 0.000 0.877 448 Q CB 1.695 29.891 28.738 -0.904 0.000 1.253 448 Q HN 0.109 nan 8.270 nan 0.000 0.448 449 V N 5.479 125.503 119.914 0.184 0.000 2.485 449 V HA -0.051 4.075 4.120 0.009 0.000 0.287 449 V C 1.083 177.213 176.094 0.060 0.000 1.022 449 V CA 0.696 63.094 62.300 0.164 0.000 1.067 449 V CB 0.903 32.866 31.823 0.234 0.000 0.967 449 V HN 0.885 nan 8.190 nan 0.000 0.479 450 K N 3.667 124.068 120.400 0.002 0.000 2.262 450 K HA 0.227 4.553 4.320 0.009 0.000 0.200 450 K C 0.416 177.016 176.600 -0.001 0.000 1.058 450 K CA 0.480 56.769 56.287 0.004 0.000 0.974 450 K CB 0.537 33.035 32.500 -0.003 0.000 0.910 450 K HN 0.806 nan 8.250 nan 0.000 0.484 451 E N 0.433 120.612 120.200 -0.034 0.000 2.331 451 E HA 0.353 4.708 4.350 0.009 0.000 0.275 451 E C -1.938 174.664 176.600 0.005 0.000 0.895 451 E CA -0.831 55.565 56.400 -0.006 0.000 0.753 451 E CB 2.401 32.094 29.700 -0.013 0.000 1.216 451 E HN -0.031 nan 8.360 nan 0.000 0.434 452 L N 1.494 122.757 121.223 0.066 0.000 2.493 452 L HA 0.752 5.097 4.340 0.009 0.000 0.265 452 L C -1.970 174.970 176.870 0.117 0.000 0.954 452 L CA -0.320 54.598 54.840 0.130 0.000 0.844 452 L CB 2.019 44.214 42.059 0.226 0.000 1.302 452 L HN 0.660 nan 8.230 nan 0.000 0.405 453 A N 5.801 128.684 122.820 0.105 0.000 2.375 453 A HA 0.815 5.140 4.320 0.009 0.000 0.295 453 A C -1.763 175.816 177.584 -0.008 0.000 1.066 453 A CA -0.367 51.706 52.037 0.060 0.000 0.722 453 A CB 1.009 20.045 19.000 0.059 0.000 1.206 453 A HN 0.624 nan 8.150 nan 0.000 0.435 454 L N 2.310 123.540 121.223 0.012 0.000 2.342 454 L HA 0.462 4.808 4.340 0.009 0.000 0.276 454 L C -0.906 175.916 176.870 -0.079 0.000 0.997 454 L CA -0.449 54.344 54.840 -0.078 0.000 0.838 454 L CB 1.468 43.580 42.059 0.089 0.000 1.224 454 L HN 0.683 nan 8.230 nan 0.000 0.416 455 C N 2.246 121.407 119.300 -0.232 0.000 2.456 455 C HA 0.705 5.171 4.460 0.009 0.000 0.325 455 C C -0.539 174.297 174.990 -0.256 0.000 1.217 455 C CA -0.890 58.074 59.018 -0.090 0.000 1.687 455 C CB 0.965 28.710 27.740 0.008 0.000 2.270 455 C HN 0.547 nan 8.230 nan 0.000 0.499 456 Y N 0.370 120.704 120.300 0.055 0.000 2.421 456 Y HA 0.583 5.139 4.550 0.009 0.000 0.339 456 Y C 0.648 176.568 175.900 0.033 0.000 0.996 456 Y CA -0.164 57.968 58.100 0.053 0.000 1.046 456 Y CB 1.779 40.276 38.460 0.061 0.000 1.226 456 Y HN 0.878 nan 8.280 nan 0.000 0.445 457 G N 0.043 108.951 108.800 0.180 0.000 2.477 457 G HA2 0.451 4.417 3.960 0.009 0.000 0.304 457 G HA3 0.451 4.417 3.960 0.009 0.000 0.304 457 G C 0.693 175.670 174.900 0.127 0.000 1.175 457 G CA -0.330 44.833 45.100 0.105 0.000 0.907 457 G HN 1.315 nan 8.290 nan 0.000 0.509 458 G N -0.270 108.576 108.800 0.076 0.000 2.155 458 G HA2 -0.230 3.736 3.960 0.009 0.000 0.257 458 G HA3 -0.230 3.736 3.960 0.009 0.000 0.257 458 G C 0.855 175.775 174.900 0.034 0.000 0.983 458 G CA 0.835 45.971 45.100 0.059 0.000 0.676 458 G HN 0.510 nan 8.290 nan 0.000 0.528 459 M N -0.683 118.937 119.600 0.033 0.000 2.300 459 M HA 0.640 5.126 4.480 0.009 0.000 0.313 459 M C 0.770 177.069 176.300 -0.003 0.000 0.988 459 M CA 0.730 56.022 55.300 -0.012 0.000 1.012 459 M CB 0.231 32.795 32.600 -0.059 0.000 1.586 459 M HN 1.170 nan 8.290 nan 0.000 0.562 460 A N 0.628 123.461 122.820 0.021 0.000 2.467 460 A HA 0.488 4.813 4.320 0.009 0.000 0.301 460 A C -0.805 176.805 177.584 0.045 0.000 1.126 460 A CA -0.319 51.734 52.037 0.027 0.000 0.632 460 A CB 0.112 19.137 19.000 0.041 0.000 1.331 460 A HN 0.237 nan 8.150 nan 0.000 0.482 461 D N 0.007 120.442 120.400 0.058 0.000 2.323 461 D HA 0.186 4.832 4.640 0.009 0.000 0.239 461 D C 0.462 176.879 176.300 0.194 0.000 1.129 461 D CA 0.348 54.419 54.000 0.120 0.000 0.865 461 D CB -0.291 40.541 40.800 0.055 0.000 0.913 461 D HN 0.730 nan 8.370 nan 0.000 0.517 462 R N -2.900 117.659 120.500 0.098 0.000 2.752 462 R HA 0.386 4.731 4.340 0.009 0.000 0.277 462 R C -1.222 175.065 176.300 -0.022 0.000 1.024 462 R CA -0.881 55.230 56.100 0.019 0.000 0.866 462 R CB -0.359 29.981 30.300 0.067 0.000 1.278 462 R HN -0.188 nan 8.270 nan 0.000 0.473 463 T N 2.269 116.720 114.554 -0.172 0.000 2.888 463 T HA 0.382 4.738 4.350 0.009 0.000 0.301 463 T C 0.500 175.261 174.700 0.103 0.000 1.001 463 T CA -0.040 62.009 62.100 -0.084 0.000 1.147 463 T CB -0.180 68.534 68.868 -0.257 0.000 0.931 463 T HN 0.436 nan 8.240 nan 0.000 0.541 464 I N -1.080 119.582 120.570 0.154 0.000 2.969 464 I HA 0.798 4.973 4.170 0.009 0.000 0.307 464 I C -0.380 175.864 176.117 0.211 0.000 1.149 464 I CA -1.049 60.367 61.300 0.194 0.000 1.008 464 I CB 2.463 40.553 38.000 0.150 0.000 1.232 464 I HN 0.430 nan 8.210 nan 0.000 0.435 465 S N 2.273 118.090 115.700 0.195 0.000 2.475 465 S HA 0.719 5.195 4.470 0.009 0.000 0.298 465 S C 0.233 174.908 174.600 0.125 0.000 1.119 465 S CA -0.473 57.825 58.200 0.164 0.000 1.085 465 S CB 1.464 64.758 63.200 0.157 0.000 1.028 465 S HN 0.901 nan 8.310 nan 0.000 0.489 466 A N 6.127 129.038 122.820 0.152 0.000 3.029 466 A HA 0.289 4.615 4.320 0.009 0.000 0.251 466 A C 1.326 178.937 177.584 0.044 0.000 1.749 466 A CA -0.197 51.900 52.037 0.101 0.000 1.386 466 A CB -0.887 18.201 19.000 0.146 0.000 1.043 466 A HN 0.939 nan 8.150 nan 0.000 0.638 467 L N -0.026 121.201 121.223 0.006 0.000 2.017 467 L HA -0.204 4.142 4.340 0.009 0.000 0.208 467 L C 2.757 179.617 176.870 -0.017 0.000 1.073 467 L CA 1.951 56.775 54.840 -0.026 0.000 0.745 467 L CB -0.341 41.643 42.059 -0.126 0.000 0.894 467 L HN 0.756 nan 8.230 nan 0.000 0.432 468 K N -0.063 120.324 120.400 -0.023 0.000 2.020 468 K HA -0.210 4.116 4.320 0.009 0.000 0.212 468 K C 1.914 178.509 176.600 -0.008 0.000 1.050 468 K CA 2.283 58.561 56.287 -0.016 0.000 0.929 468 K CB -0.214 32.275 32.500 -0.019 0.000 0.714 468 K HN 0.233 nan 8.250 nan 0.000 0.443 469 T N 0.642 115.189 114.554 -0.012 0.000 2.684 469 T HA -0.157 4.199 4.350 0.009 0.000 0.267 469 T C 1.955 176.652 174.700 -0.005 0.000 1.036 469 T CA 2.393 64.480 62.100 -0.022 0.000 1.148 469 T CB -0.628 68.214 68.868 -0.044 0.000 0.863 469 T HN 0.633 nan 8.240 nan 0.000 0.436 470 T N 0.115 114.680 114.554 0.019 0.000 2.942 470 T HA -0.047 4.309 4.350 0.009 0.000 0.265 470 T C 1.983 176.717 174.700 0.057 0.000 1.062 470 T CA 1.047 63.179 62.100 0.053 0.000 1.139 470 T CB -0.329 68.586 68.868 0.078 0.000 0.883 470 T HN 0.186 nan 8.240 nan 0.000 0.468 471 Q N 2.684 122.507 119.800 0.038 0.000 2.170 471 Q HA -0.089 4.257 4.340 0.009 0.000 0.203 471 Q C 2.070 178.095 176.000 0.042 0.000 0.976 471 Q CA 1.691 57.517 55.803 0.038 0.000 0.858 471 Q CB -0.427 28.325 28.738 0.023 0.000 0.907 471 Q HN 0.833 nan 8.270 nan 0.000 0.433 472 K N -1.192 119.230 120.400 0.035 0.000 2.459 472 K HA -0.020 4.305 4.320 0.009 0.000 0.193 472 K C 0.846 177.480 176.600 0.057 0.000 1.030 472 K CA 0.474 56.783 56.287 0.038 0.000 1.026 472 K CB 0.284 32.797 32.500 0.021 0.000 0.809 472 K HN 0.075 nan 8.250 nan 0.000 0.504 473 Q N 1.076 120.920 119.800 0.074 0.000 2.319 473 Q HA 0.217 4.562 4.340 0.009 0.000 0.202 473 Q C 0.272 176.352 176.000 0.133 0.000 0.896 473 Q CA 0.113 55.983 55.803 0.113 0.000 0.942 473 Q CB 0.176 29.001 28.738 0.145 0.000 1.083 473 Q HN 0.349 nan 8.270 nan 0.000 0.510 474 L N 1.936 123.220 121.223 0.102 0.000 2.455 474 L HA -0.006 4.340 4.340 0.009 0.000 0.272 474 L C 1.063 177.987 176.870 0.091 0.000 1.174 474 L CA 0.585 55.480 54.840 0.091 0.000 0.869 474 L CB 0.222 42.323 42.059 0.069 0.000 1.130 474 L HN 0.356 nan 8.230 nan 0.000 0.474 475 S N 0.461 116.209 115.700 0.080 0.000 2.769 475 S HA -0.217 4.259 4.470 0.009 0.000 0.264 475 S C 0.341 175.002 174.600 0.102 0.000 1.288 475 S CA 1.091 59.334 58.200 0.071 0.000 1.378 475 S CB -1.227 62.029 63.200 0.093 0.000 1.702 475 S HN 0.657 nan 8.310 nan 0.000 0.656 476 K N 1.266 121.756 120.400 0.149 0.000 2.180 476 K HA 0.731 5.057 4.320 0.009 0.000 0.251 476 K C -0.014 176.722 176.600 0.225 0.000 1.014 476 K CA -0.276 56.159 56.287 0.247 0.000 0.913 476 K CB 0.014 32.646 32.500 0.220 0.000 1.008 476 K HN 0.275 nan 8.250 nan 0.000 0.490 477 F N 0.631 120.712 119.950 0.219 0.000 2.397 477 F HA 0.206 4.739 4.527 0.009 0.000 0.331 477 F C 0.396 176.397 175.800 0.335 0.000 1.090 477 F CA -0.513 57.640 58.000 0.255 0.000 1.065 477 F CB 0.792 39.884 39.000 0.154 0.000 1.184 477 F HN 0.397 nan 8.300 nan 0.000 0.499 478 W N 6.735 128.196 121.300 0.269 0.000 2.160 478 W HA 0.087 4.752 4.660 0.008 0.000 0.464 478 W C -0.723 175.948 176.519 0.253 0.000 0.914 478 W CA -0.051 57.448 57.345 0.257 0.000 1.742 478 W CB -0.385 29.142 29.460 0.112 0.000 1.780 478 W HN 0.719 nan 8.180 nan 0.000 0.307 479 N N 0.027 118.867 118.700 0.234 0.000 3.316 479 N HA 0.115 4.861 4.740 0.009 0.000 0.300 479 N C 0.384 176.016 175.510 0.203 0.000 1.567 479 N CA -0.618 52.587 53.050 0.259 0.000 0.821 479 N CB 0.406 39.013 38.487 0.199 0.000 1.748 479 N HN 0.138 nan 8.380 nan 0.000 0.603 480 E N -0.683 119.604 120.200 0.145 0.000 2.160 480 E HA -0.244 4.112 4.350 0.009 0.000 0.195 480 E C 0.959 177.533 176.600 -0.044 0.000 0.991 480 E CA 1.420 57.821 56.400 0.002 0.000 0.810 480 E CB -0.024 29.693 29.700 0.029 0.000 0.742 480 E HN 0.559 nan 8.360 nan 0.000 0.466 481 K N 1.393 121.799 120.400 0.009 0.000 2.062 481 K HA -0.108 4.218 4.320 0.009 0.000 0.205 481 K C 1.968 178.561 176.600 -0.012 0.000 1.051 481 K CA 0.760 57.048 56.287 0.003 0.000 0.941 481 K CB -0.302 32.219 32.500 0.034 0.000 0.719 481 K HN 0.139 nan 8.250 nan 0.000 0.440 482 L N 0.364 121.590 121.223 0.005 0.000 2.046 482 L HA -0.099 4.247 4.340 0.009 0.000 0.208 482 L C 2.121 178.934 176.870 -0.094 0.000 1.077 482 L CA 1.180 56.007 54.840 -0.022 0.000 0.747 482 L CB -0.428 41.629 42.059 -0.004 0.000 0.896 482 L HN 0.339 nan 8.230 nan 0.000 0.432 483 L N -0.142 120.971 121.223 -0.184 0.000 1.989 483 L HA -0.286 4.060 4.340 0.009 0.000 0.211 483 L C 2.523 179.315 176.870 -0.130 0.000 1.071 483 L CA 1.916 56.620 54.840 -0.226 0.000 0.749 483 L CB -0.937 40.733 42.059 -0.648 0.000 0.890 483 L HN 0.389 nan 8.230 nan 0.000 0.431 484 Q N -0.676 119.048 119.800 -0.128 0.000 2.061 484 Q HA -0.232 4.114 4.340 0.009 0.000 0.204 484 Q C 1.859 177.807 176.000 -0.087 0.000 0.984 484 Q CA 2.089 57.834 55.803 -0.097 0.000 0.846 484 Q CB -0.175 28.519 28.738 -0.074 0.000 0.902 484 Q HN 0.633 nan 8.270 nan 0.000 0.421 485 D N -0.575 119.777 120.400 -0.079 0.000 2.149 485 D HA -0.083 4.563 4.640 0.009 0.000 0.201 485 D C 1.989 178.223 176.300 -0.109 0.000 0.972 485 D CA 0.599 54.556 54.000 -0.071 0.000 0.835 485 D CB -0.029 40.748 40.800 -0.039 0.000 0.966 485 D HN 0.037 nan 8.370 nan 0.000 0.476 486 V N 0.562 120.373 119.914 -0.172 0.000 2.307 486 V HA -0.235 3.890 4.120 0.009 0.000 0.245 486 V C 2.672 178.609 176.094 -0.262 0.000 1.045 486 V CA 1.153 63.267 62.300 -0.309 0.000 1.024 486 V CB -0.470 30.930 31.823 -0.705 0.000 0.651 486 V HN 0.274 nan 8.190 nan 0.000 0.449 487 C N 0.358 119.545 119.300 -0.188 0.000 2.413 487 C HA -0.161 4.304 4.460 0.009 0.000 0.276 487 C C 3.091 178.020 174.990 -0.100 0.000 1.248 487 C CA 0.959 59.912 59.018 -0.109 0.000 1.742 487 C CB -1.364 26.338 27.740 -0.065 0.000 2.017 487 C HN 0.640 nan 8.230 nan 0.000 0.481 488 A N 0.476 123.240 122.820 -0.094 0.000 1.933 488 A HA 0.073 4.398 4.320 0.009 0.000 0.218 488 A C 2.392 179.930 177.584 -0.076 0.000 1.175 488 A CA 2.055 54.046 52.037 -0.076 0.000 0.628 488 A CB -1.101 17.862 19.000 -0.063 0.000 0.814 488 A HN 0.558 nan 8.150 nan 0.000 0.444 489 G N -0.336 108.412 108.800 -0.087 0.000 2.394 489 G HA2 -0.082 3.884 3.960 0.009 0.000 0.215 489 G HA3 -0.082 3.884 3.960 0.009 0.000 0.215 489 G C 1.553 176.403 174.900 -0.083 0.000 1.165 489 G CA 0.888 45.943 45.100 -0.076 0.000 0.784 489 G HN 0.413 nan 8.290 nan 0.000 0.535 490 L N 0.715 121.875 121.223 -0.106 0.000 2.017 490 L HA -0.063 4.283 4.340 0.009 0.000 0.208 490 L C 3.434 180.232 176.870 -0.119 0.000 1.073 490 L CA 1.030 55.801 54.840 -0.115 0.000 0.745 490 L CB -0.478 41.511 42.059 -0.117 0.000 0.894 490 L HN 0.299 nan 8.230 nan 0.000 0.432 491 A N -0.294 122.464 122.820 -0.102 0.000 1.917 491 A HA -0.289 4.037 4.320 0.009 0.000 0.219 491 A C 2.263 179.798 177.584 -0.082 0.000 1.182 491 A CA 2.226 54.207 52.037 -0.093 0.000 0.633 491 A CB -0.488 18.464 19.000 -0.079 0.000 0.819 491 A HN 0.518 nan 8.150 nan 0.000 0.448 492 E N -0.868 119.290 120.200 -0.071 0.000 2.030 492 E HA -0.158 4.198 4.350 0.009 0.000 0.189 492 E C 2.088 178.654 176.600 -0.057 0.000 0.974 492 E CA 0.879 57.245 56.400 -0.057 0.000 0.807 492 E CB -0.189 29.483 29.700 -0.047 0.000 0.771 492 E HN 0.696 nan 8.360 nan 0.000 0.451 493 E N 0.186 120.351 120.200 -0.059 0.000 2.110 493 E HA -0.151 4.205 4.350 0.009 0.000 0.193 493 E C 1.563 178.126 176.600 -0.062 0.000 0.988 493 E CA 0.962 57.332 56.400 -0.050 0.000 0.804 493 E CB 0.081 29.756 29.700 -0.042 0.000 0.745 493 E HN 0.299 nan 8.360 nan 0.000 0.458 494 L N 1.398 122.562 121.223 -0.098 0.000 2.741 494 L HA 0.187 4.533 4.340 0.009 0.000 0.237 494 L C 0.560 177.364 176.870 -0.109 0.000 1.178 494 L CA -0.490 54.275 54.840 -0.125 0.000 0.973 494 L CB 0.079 41.997 42.059 -0.236 0.000 1.255 494 L HN 0.009 nan 8.230 nan 0.000 0.498 495 S N 1.083 116.734 115.700 -0.083 0.000 2.560 495 S HA 0.372 4.848 4.470 0.009 0.000 0.284 495 S C -0.291 174.275 174.600 -0.058 0.000 1.327 495 S CA -0.280 57.878 58.200 -0.070 0.000 1.055 495 S CB 0.834 64.000 63.200 -0.055 0.000 0.868 495 S HN 0.212 nan 8.310 nan 0.000 0.506 496 L N 2.919 124.109 121.223 -0.054 0.000 2.329 496 L HA 0.459 4.804 4.340 0.009 0.000 0.279 496 L C 0.703 177.553 176.870 -0.034 0.000 1.014 496 L CA -0.756 54.058 54.840 -0.043 0.000 0.814 496 L CB 2.002 44.035 42.059 -0.045 0.000 1.257 496 L HN 0.967 nan 8.230 nan 0.000 0.424 497 S N 1.879 117.562 115.700 -0.028 0.000 2.579 497 S HA 0.201 4.677 4.470 0.009 0.000 0.275 497 S C -1.828 172.759 174.600 -0.021 0.000 1.345 497 S CA -0.881 57.305 58.200 -0.023 0.000 1.031 497 S CB 0.823 64.011 63.200 -0.021 0.000 0.892 497 S HN 0.451 nan 8.310 nan 0.000 0.529 498 P HA -0.060 nan 4.420 nan 0.000 0.218 498 P C 0.184 177.475 177.300 -0.015 0.000 1.146 498 P CA 1.154 64.245 63.100 -0.016 0.000 0.813 498 P CB -0.022 31.669 31.700 -0.015 0.000 0.778 499 D N -1.282 119.108 120.400 -0.016 0.000 2.358 499 D HA 0.185 4.831 4.640 0.009 0.000 0.224 499 D C 0.595 176.884 176.300 -0.019 0.000 1.123 499 D CA -0.048 53.942 54.000 -0.016 0.000 0.833 499 D CB -0.338 40.453 40.800 -0.016 0.000 0.946 499 D HN 0.066 nan 8.370 nan 0.000 0.505 500 A N 1.885 124.693 122.820 -0.019 0.000 2.531 500 A HA 0.275 4.601 4.320 0.009 0.000 0.236 500 A C -2.086 175.486 177.584 -0.021 0.000 1.062 500 A CA -0.709 51.315 52.037 -0.022 0.000 0.760 500 A CB -0.136 18.851 19.000 -0.022 0.000 0.995 500 A HN -0.061 nan 8.150 nan 0.000 0.501 501 P HA 0.329 nan 4.420 nan 0.000 0.267 501 P C 0.998 178.288 177.300 -0.016 0.000 1.205 501 P CA 1.524 64.607 63.100 -0.029 0.000 0.765 501 P CB 0.770 32.441 31.700 -0.048 0.000 0.828 502 G N 1.994 110.790 108.800 -0.008 0.000 2.213 502 G HA2 -0.024 3.942 3.960 0.009 0.000 0.226 502 G HA3 -0.024 3.942 3.960 0.009 0.000 0.226 502 G C 0.704 175.612 174.900 0.014 0.000 0.992 502 G CA 0.206 45.310 45.100 0.006 0.000 0.632 502 G HN 0.952 nan 8.290 nan 0.000 0.511 503 G N 0.196 109.000 108.800 0.008 0.000 2.594 503 G HA2 -0.080 3.885 3.960 0.009 0.000 0.297 503 G HA3 -0.080 3.885 3.960 0.009 0.000 0.297 503 G C 0.858 175.778 174.900 0.033 0.000 1.273 503 G CA 1.158 46.266 45.100 0.013 0.000 0.974 503 G HN 1.764 nan 8.290 nan 0.000 0.552 504 M N -0.826 118.803 119.600 0.049 0.000 2.333 504 M HA -0.206 4.279 4.480 0.009 0.000 0.199 504 M C 1.436 177.792 176.300 0.093 0.000 0.376 504 M CA 0.588 55.951 55.300 0.105 0.000 0.440 504 M CB -1.288 31.426 32.600 0.190 0.000 1.506 504 M HN 0.500 nan 8.290 nan 0.000 0.889 505 I N 0.090 120.685 120.570 0.041 0.000 2.142 505 I HA -0.235 3.941 4.170 0.009 0.000 0.240 505 I C 2.092 178.213 176.117 0.006 0.000 1.078 505 I CA 2.339 63.645 61.300 0.009 0.000 1.343 505 I CB -0.968 37.029 38.000 -0.005 0.000 1.046 505 I HN 0.449 nan 8.210 nan 0.000 0.405 506 E N 0.885 121.102 120.200 0.028 0.000 2.031 506 E HA -0.244 4.111 4.350 0.009 0.000 0.193 506 E C 2.093 178.731 176.600 0.063 0.000 0.994 506 E CA 1.177 57.593 56.400 0.027 0.000 0.800 506 E CB -0.741 28.976 29.700 0.028 0.000 0.752 506 E HN 0.326 nan 8.360 nan 0.000 0.447 507 F N 1.989 121.899 119.950 -0.066 0.000 2.120 507 F HA -0.217 4.314 4.527 0.008 0.000 0.300 507 F C 1.995 177.736 175.800 -0.098 0.000 1.095 507 F CA 1.695 59.648 58.000 -0.078 0.000 1.249 507 F CB -0.085 38.879 39.000 -0.061 0.000 0.995 507 F HN -0.153 nan 8.300 nan 0.000 0.480 508 R N -0.262 120.136 120.500 -0.170 0.000 2.066 508 R HA -0.139 4.207 4.340 0.009 0.000 0.232 508 R C 2.492 178.626 176.300 -0.276 0.000 1.131 508 R CA 1.386 57.301 56.100 -0.308 0.000 0.955 508 R CB -0.580 29.629 30.300 -0.153 0.000 0.851 508 R HN 0.290 nan 8.270 nan 0.000 0.432 509 R N 0.605 120.998 120.500 -0.179 0.000 2.083 509 R HA -0.138 4.208 4.340 0.009 0.000 0.237 509 R C 1.800 177.987 176.300 -0.189 0.000 1.137 509 R CA 2.097 58.094 56.100 -0.171 0.000 0.951 509 R CB -0.357 29.875 30.300 -0.114 0.000 0.851 509 R HN 0.114 nan 8.270 nan 0.000 0.434 510 T N 1.661 116.111 114.554 -0.174 0.000 2.720 510 T HA -0.118 4.238 4.350 0.009 0.000 0.268 510 T C 1.812 176.345 174.700 -0.278 0.000 1.037 510 T CA 1.442 63.442 62.100 -0.167 0.000 1.144 510 T CB -0.112 68.705 68.868 -0.085 0.000 0.864 510 T HN 0.197 nan 8.240 nan 0.000 0.444 511 L N 1.141 122.080 121.223 -0.474 0.000 2.056 511 L HA -0.124 4.222 4.340 0.009 0.000 0.207 511 L C 3.122 179.649 176.870 -0.572 0.000 1.078 511 L CA 1.705 56.084 54.840 -0.768 0.000 0.749 511 L CB -1.186 40.251 42.059 -1.036 0.000 0.901 511 L HN 0.471 nan 8.230 nan 0.000 0.433 512 T N -1.758 112.617 114.554 -0.298 0.000 2.720 512 T HA -0.202 4.153 4.350 0.009 0.000 0.268 512 T C 1.826 176.578 174.700 0.087 0.000 1.037 512 T CA 1.132 63.186 62.100 -0.077 0.000 1.144 512 T CB -0.481 68.142 68.868 -0.409 0.000 0.864 512 T HN 0.207 nan 8.240 nan 0.000 0.444 513 L N 0.690 121.899 121.223 -0.024 0.000 2.072 513 L HA 0.019 4.365 4.340 0.009 0.000 0.205 513 L C 3.128 180.085 176.870 0.145 0.000 1.079 513 L CA 1.287 56.172 54.840 0.074 0.000 0.752 513 L CB -0.864 41.184 42.059 -0.019 0.000 0.906 513 L HN 0.335 nan 8.230 nan 0.000 0.436 514 S N -0.208 115.491 115.700 -0.001 0.000 2.383 514 S HA -0.073 4.403 4.470 0.009 0.000 0.227 514 S C 1.876 176.561 174.600 0.141 0.000 1.026 514 S CA 1.122 59.347 58.200 0.041 0.000 0.981 514 S CB -0.264 62.873 63.200 -0.105 0.000 0.818 514 S HN 0.273 nan 8.310 nan 0.000 0.472 515 F N 0.287 120.240 119.950 0.005 0.000 2.102 515 F HA -0.124 4.408 4.527 0.008 0.000 0.298 515 F C 2.180 178.013 175.800 0.055 0.000 1.105 515 F CA 0.855 58.753 58.000 -0.169 0.000 1.239 515 F CB -0.348 38.672 39.000 0.032 0.000 0.991 515 F HN 0.187 nan 8.300 nan 0.000 0.474 516 F N 0.406 120.593 119.950 0.394 0.000 2.161 516 F HA -0.301 4.232 4.527 0.010 0.000 0.300 516 F C 2.147 178.214 175.800 0.446 0.000 1.089 516 F CA 1.244 59.508 58.000 0.440 0.000 1.282 516 F CB -0.742 38.479 39.000 0.369 0.000 1.010 516 F HN -0.042 nan 8.300 nan 0.000 0.485 517 F N 1.369 121.404 119.950 0.142 0.000 2.134 517 F HA -0.169 4.361 4.527 0.006 0.000 0.299 517 F C 2.267 178.100 175.800 0.054 0.000 1.097 517 F CA 1.898 59.922 58.000 0.041 0.000 1.264 517 F CB -0.741 38.283 39.000 0.041 0.000 1.001 517 F HN -0.125 nan 8.300 nan 0.000 0.479 518 K N -0.792 119.564 120.400 -0.074 0.000 2.032 518 K HA -0.230 4.095 4.320 0.009 0.000 0.209 518 K C 2.124 178.769 176.600 0.075 0.000 1.048 518 K CA 1.847 58.042 56.287 -0.154 0.000 0.927 518 K CB -0.791 31.493 32.500 -0.360 0.000 0.712 518 K HN 0.301 nan 8.250 nan 0.000 0.441 519 F N 1.142 121.128 119.950 0.060 0.000 2.069 519 F HA -0.302 4.231 4.527 0.009 0.000 0.298 519 F C 2.232 178.045 175.800 0.023 0.000 1.113 519 F CA 1.464 59.533 58.000 0.115 0.000 1.214 519 F CB -0.902 38.172 39.000 0.122 0.000 0.978 519 F HN 0.081 nan 8.300 nan 0.000 0.474 520 Y N 0.661 120.726 120.300 -0.392 0.000 2.114 520 Y HA -0.286 4.268 4.550 0.008 0.000 0.282 520 Y C 2.140 177.985 175.900 -0.092 0.000 1.165 520 Y CA 2.378 60.323 58.100 -0.258 0.000 1.148 520 Y CB -0.630 37.550 38.460 -0.466 0.000 0.972 520 Y HN 0.148 nan 8.280 nan 0.000 0.504 521 L N -1.065 120.037 121.223 -0.202 0.000 2.141 521 L HA -0.187 4.158 4.340 0.009 0.000 0.209 521 L C 2.312 179.051 176.870 -0.220 0.000 1.094 521 L CA 1.585 56.264 54.840 -0.269 0.000 0.763 521 L CB -0.779 41.070 42.059 -0.349 0.000 0.908 521 L HN 0.236 nan 8.230 nan 0.000 0.437 522 T N -0.568 113.889 114.554 -0.161 0.000 2.770 522 T HA -0.117 4.239 4.350 0.009 0.000 0.263 522 T C 2.050 176.595 174.700 -0.260 0.000 1.039 522 T CA 1.066 63.094 62.100 -0.121 0.000 1.142 522 T CB -0.100 68.787 68.868 0.032 0.000 0.868 522 T HN 0.024 nan 8.240 nan 0.000 0.435 523 V N 1.778 121.455 119.914 -0.395 0.000 2.332 523 V HA -0.151 3.974 4.120 0.009 0.000 0.248 523 V C 2.506 178.239 176.094 -0.603 0.000 1.055 523 V CA 1.525 63.432 62.300 -0.654 0.000 1.038 523 V CB -0.707 30.569 31.823 -0.912 0.000 0.651 523 V HN 0.438 nan 8.190 nan 0.000 0.450 524 L N -0.553 120.433 121.223 -0.394 0.000 2.042 524 L HA -0.185 4.160 4.340 0.009 0.000 0.210 524 L C 2.721 179.427 176.870 -0.273 0.000 1.076 524 L CA 1.473 56.129 54.840 -0.306 0.000 0.749 524 L CB -0.598 41.293 42.059 -0.280 0.000 0.893 524 L HN 0.247 nan 8.230 nan 0.000 0.432 525 K N 0.663 120.916 120.400 -0.245 0.000 2.097 525 K HA -0.145 4.181 4.320 0.009 0.000 0.205 525 K C 2.041 178.513 176.600 -0.213 0.000 1.050 525 K CA 1.397 57.574 56.287 -0.183 0.000 0.938 525 K CB 0.050 32.470 32.500 -0.132 0.000 0.718 525 K HN 0.309 nan 8.250 nan 0.000 0.442 526 K N 0.151 120.352 120.400 -0.331 0.000 2.103 526 K HA -0.004 4.322 4.320 0.009 0.000 0.204 526 K C 2.260 178.610 176.600 -0.417 0.000 1.052 526 K CA 0.631 56.690 56.287 -0.381 0.000 0.945 526 K CB 0.009 32.147 32.500 -0.602 0.000 0.722 526 K HN 0.010 nan 8.250 nan 0.000 0.443 527 L N 0.564 121.462 121.223 -0.541 0.000 1.950 527 L HA -0.070 4.276 4.340 0.009 0.000 0.210 527 L C 1.647 178.391 176.870 -0.210 0.000 1.079 527 L CA 1.117 55.729 54.840 -0.379 0.000 0.754 527 L CB -0.782 41.001 42.059 -0.460 0.000 0.889 527 L HN 0.227 nan 8.230 nan 0.000 0.433 528 G N 0.000 108.685 108.800 -0.192 0.000 5.446 528 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 528 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 528 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925