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 1g9n_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELELTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWPPRYTF DATA SEQUENCE GQGTRLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQKS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.014 0.000 1.382 1 E CA 0.000 56.402 56.400 0.004 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 L N 2.193 123.427 121.223 0.018 0.000 2.360 2 L HA 0.217 4.557 4.340 -0.000 0.000 0.276 2 L C 0.723 177.609 176.870 0.026 0.000 1.121 2 L CA 0.521 55.374 54.840 0.023 0.000 0.845 2 L CB 0.524 42.596 42.059 0.021 0.000 1.143 2 L HN 0.150 nan 8.230 nan 0.000 0.452 3 E N 4.970 125.189 120.200 0.032 0.000 2.079 3 E HA 0.133 4.483 4.350 -0.000 0.000 0.252 3 E C -1.160 175.467 176.600 0.045 0.000 0.992 3 E CA -0.562 55.861 56.400 0.039 0.000 0.829 3 E CB 0.419 30.142 29.700 0.038 0.000 1.158 3 E HN 0.416 nan 8.360 nan 0.000 0.435 4 L N 4.757 126.005 121.223 0.042 0.000 2.325 4 L HA 0.204 4.544 4.340 -0.000 0.000 0.284 4 L C 0.351 177.259 176.870 0.065 0.000 1.089 4 L CA 0.201 55.065 54.840 0.040 0.000 0.836 4 L CB 0.594 42.651 42.059 -0.003 0.000 1.184 4 L HN 0.489 nan 8.230 nan 0.000 0.444 5 T N 0.849 115.448 114.554 0.076 0.000 2.829 5 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 5 T C -0.121 174.644 174.700 0.109 0.000 0.999 5 T CA -0.843 61.310 62.100 0.089 0.000 0.983 5 T CB 2.030 70.946 68.868 0.079 0.000 0.968 5 T HN 0.441 nan 8.240 nan 0.000 0.446 6 Q N 2.017 121.890 119.800 0.122 0.000 2.563 6 Q HA 0.344 4.684 4.340 -0.000 0.000 0.232 6 Q C 1.024 177.104 176.000 0.133 0.000 1.106 6 Q CA -0.503 55.395 55.803 0.158 0.000 0.913 6 Q CB 0.842 29.690 28.738 0.182 0.000 1.175 6 Q HN 0.829 nan 8.270 nan 0.000 0.540 7 S N 2.626 118.399 115.700 0.122 0.000 2.407 7 S HA -0.146 4.324 4.470 -0.000 0.000 0.244 7 S C -1.121 173.534 174.600 0.091 0.000 1.077 7 S CA 1.329 59.587 58.200 0.096 0.000 1.159 7 S CB -0.957 62.296 63.200 0.089 0.000 1.045 7 S HN 0.642 nan 8.310 nan 0.000 0.438 8 P HA 0.283 nan 4.420 nan 0.000 0.252 8 P C 0.284 177.639 177.300 0.091 0.000 1.694 8 P CA 0.236 63.392 63.100 0.093 0.000 1.163 8 P CB 0.305 32.066 31.700 0.102 0.000 1.934 9 A N 3.153 126.017 122.820 0.072 0.000 1.986 9 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 9 A C 0.884 178.500 177.584 0.053 0.000 1.171 9 A CA 1.398 53.471 52.037 0.059 0.000 0.640 9 A CB -0.479 18.549 19.000 0.046 0.000 0.811 9 A HN 0.458 nan 8.150 nan 0.000 0.451 10 T N -1.090 113.500 114.554 0.061 0.000 3.172 10 T HA 0.479 4.829 4.350 -0.000 0.000 0.320 10 T C -1.405 173.344 174.700 0.082 0.000 1.085 10 T CA -0.398 61.742 62.100 0.066 0.000 1.052 10 T CB 1.559 70.455 68.868 0.047 0.000 1.107 10 T HN 0.333 nan 8.240 nan 0.000 0.458 11 L N 3.761 125.046 121.223 0.103 0.000 2.342 11 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 11 L C -0.204 176.743 176.870 0.129 0.000 0.997 11 L CA -0.338 54.567 54.840 0.108 0.000 0.838 11 L CB 1.403 43.529 42.059 0.112 0.000 1.224 11 L HN 0.705 nan 8.230 nan 0.000 0.416 12 S N 5.032 120.811 115.700 0.131 0.000 2.422 12 S HA 0.840 5.309 4.470 -0.000 0.000 0.298 12 S C -0.276 174.397 174.600 0.121 0.000 1.118 12 S CA -0.317 57.983 58.200 0.167 0.000 1.083 12 S CB 1.045 64.384 63.200 0.232 0.000 0.971 12 S HN 0.971 nan 8.310 nan 0.000 0.478 13 V N -0.519 119.455 119.914 0.099 0.000 3.147 13 V HA 0.835 4.955 4.120 -0.000 0.000 0.306 13 V C -0.183 175.928 176.094 0.029 0.000 1.209 13 V CA -0.895 61.439 62.300 0.057 0.000 1.023 13 V CB 1.343 33.196 31.823 0.050 0.000 1.059 13 V HN 0.811 nan 8.190 nan 0.000 0.435 14 S N 1.949 117.651 115.700 0.003 0.000 2.616 14 S HA 0.736 5.205 4.470 -0.000 0.000 0.277 14 S C -2.504 172.089 174.600 -0.012 0.000 1.234 14 S CA -1.259 56.929 58.200 -0.020 0.000 1.028 14 S CB 1.137 64.315 63.200 -0.036 0.000 0.988 14 S HN 0.828 nan 8.310 nan 0.000 0.522 15 P HA 0.250 nan 4.420 nan 0.000 0.266 15 P C 0.862 178.150 177.300 -0.021 0.000 1.195 15 P CA 1.059 64.153 63.100 -0.011 0.000 0.768 15 P CB 0.326 32.017 31.700 -0.014 0.000 0.838 16 G N 0.768 109.553 108.800 -0.025 0.000 2.299 16 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 16 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 16 G C 0.525 175.402 174.900 -0.039 0.000 1.027 16 G CA -0.126 44.954 45.100 -0.033 0.000 0.619 16 G HN 0.562 nan 8.290 nan 0.000 0.513 17 E N 0.651 120.831 120.200 -0.033 0.000 2.405 17 E HA 0.476 4.826 4.350 -0.000 0.000 0.253 17 E C 0.651 177.223 176.600 -0.045 0.000 1.257 17 E CA -0.560 55.820 56.400 -0.033 0.000 0.960 17 E CB 0.572 30.259 29.700 -0.020 0.000 1.077 17 E HN 0.480 nan 8.360 nan 0.000 0.512 18 R N 0.067 120.540 120.500 -0.045 0.000 2.294 18 R HA 0.539 4.879 4.340 -0.000 0.000 0.319 18 R C -1.107 175.164 176.300 -0.049 0.000 0.984 18 R CA -0.334 55.729 56.100 -0.062 0.000 0.861 18 R CB 0.939 31.203 30.300 -0.061 0.000 1.104 18 R HN 0.385 nan 8.270 nan 0.000 0.451 19 A N 2.982 125.762 122.820 -0.065 0.000 2.324 19 A HA 0.603 4.922 4.320 -0.000 0.000 0.330 19 A C -0.922 176.617 177.584 -0.076 0.000 1.165 19 A CA -0.556 51.456 52.037 -0.042 0.000 0.813 19 A CB 1.831 20.824 19.000 -0.011 0.000 1.197 19 A HN 0.711 nan 8.150 nan 0.000 0.484 20 T N 2.169 116.692 114.554 -0.051 0.000 2.879 20 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 20 T C -0.964 173.703 174.700 -0.054 0.000 0.993 20 T CA -0.149 61.907 62.100 -0.075 0.000 0.975 20 T CB 0.756 69.597 68.868 -0.045 0.000 0.981 20 T HN 0.422 nan 8.240 nan 0.000 0.439 21 L N 2.007 123.158 121.223 -0.121 0.000 2.346 21 L HA 0.790 5.130 4.340 -0.000 0.000 0.274 21 L C 0.189 177.087 176.870 0.046 0.000 1.007 21 L CA -0.536 54.278 54.840 -0.043 0.000 0.818 21 L CB 2.148 44.125 42.059 -0.137 0.000 1.284 21 L HN 0.555 nan 8.230 nan 0.000 0.424 22 S N 0.884 116.706 115.700 0.203 0.000 2.502 22 S HA 0.527 4.997 4.470 -0.000 0.000 0.304 22 S C -1.146 173.681 174.600 0.378 0.000 1.097 22 S CA -0.537 57.827 58.200 0.274 0.000 1.045 22 S CB 1.165 64.461 63.200 0.160 0.000 1.019 22 S HN 0.745 nan 8.310 nan 0.000 0.481 23 c N 6.651 125.526 118.600 0.458 0.000 2.301 23 c HA 0.681 5.251 4.570 -0.000 0.000 0.313 23 c C -0.060 174.184 174.090 0.256 0.000 1.121 23 c CA -0.714 55.804 56.329 0.314 0.000 1.507 23 c CB -0.994 41.608 42.510 0.154 0.000 1.975 23 c HN 0.971 nan 8.230 nan 0.000 0.425 24 R N 3.982 124.589 120.500 0.177 0.000 2.490 24 R HA 0.680 5.020 4.340 -0.000 0.000 0.280 24 R C -0.176 176.199 176.300 0.125 0.000 1.077 24 R CA 0.566 56.750 56.100 0.139 0.000 1.065 24 R CB 0.777 31.137 30.300 0.101 0.000 1.003 24 R HN 0.889 nan 8.270 nan 0.000 0.470 25 A N 2.559 125.454 122.820 0.125 0.000 2.423 25 A HA 0.583 4.903 4.320 -0.000 0.000 0.304 25 A C -0.065 177.564 177.584 0.074 0.000 1.104 25 A CA -0.691 51.408 52.037 0.103 0.000 0.757 25 A CB 1.574 20.663 19.000 0.149 0.000 1.313 25 A HN 0.841 nan 8.150 nan 0.000 0.423 26 S N 0.542 116.277 115.700 0.057 0.000 2.110 26 S HA 0.041 4.511 4.470 -0.000 0.000 0.152 26 S C 0.821 175.448 174.600 0.044 0.000 1.404 26 S CA 0.395 58.621 58.200 0.044 0.000 2.390 26 S CB -0.494 62.727 63.200 0.036 0.000 0.276 26 S HN 0.896 nan 8.310 nan 0.000 0.349 27 E N 1.541 121.764 120.200 0.037 0.000 2.455 27 E HA 0.041 4.391 4.350 -0.000 0.000 0.259 27 E C -0.014 176.614 176.600 0.047 0.000 1.245 27 E CA -0.025 56.397 56.400 0.035 0.000 1.013 27 E CB 0.055 29.774 29.700 0.031 0.000 0.978 27 E HN 0.244 nan 8.360 nan 0.000 0.479 28 S N -0.586 115.138 115.700 0.041 0.000 2.562 28 S HA 0.106 4.576 4.470 -0.000 0.000 0.281 28 S C 0.453 175.090 174.600 0.063 0.000 1.333 28 S CA -0.515 57.717 58.200 0.052 0.000 1.052 28 S CB 0.340 63.560 63.200 0.032 0.000 0.884 28 S HN 0.395 nan 8.310 nan 0.000 0.506 29 V N 4.363 124.338 119.914 0.102 0.000 3.276 29 V HA 0.181 4.301 4.120 -0.000 0.000 0.319 29 V C 1.063 177.197 176.094 0.067 0.000 1.427 29 V CA 0.608 62.943 62.300 0.058 0.000 1.102 29 V CB -1.054 30.783 31.823 0.023 0.000 1.020 29 V HN 1.138 nan 8.190 nan 0.000 0.456 30 S N 1.822 117.584 115.700 0.104 0.000 4.150 30 S HA -0.365 4.105 4.470 -0.000 0.000 0.575 30 S C 1.291 175.998 174.600 0.180 0.000 1.878 30 S CA 2.250 60.503 58.200 0.087 0.000 4.245 30 S CB -1.376 61.842 63.200 0.029 0.000 0.231 30 S HN 0.662 nan 8.310 nan 0.000 0.469 31 S N 1.268 117.020 115.700 0.086 0.000 2.666 31 S HA 0.307 4.777 4.470 -0.000 0.000 0.239 31 S C -0.713 173.821 174.600 -0.110 0.000 1.031 31 S CA 0.054 58.325 58.200 0.118 0.000 1.015 31 S CB 0.504 63.757 63.200 0.088 0.000 0.981 31 S HN 0.625 nan 8.310 nan 0.000 0.547 32 D N 2.903 123.099 120.400 -0.340 0.000 2.801 32 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 32 D C -0.449 175.127 176.300 -1.205 0.000 1.128 32 D CA 0.190 53.592 54.000 -0.997 0.000 1.003 32 D CB 0.140 40.347 40.800 -0.989 0.000 1.110 32 D HN 0.218 nan 8.370 nan 0.000 0.477 33 L N 0.794 121.571 121.223 -0.742 0.000 2.386 33 L HA 0.741 5.081 4.340 -0.000 0.000 0.271 33 L C -1.173 175.533 176.870 -0.274 0.000 0.993 33 L CA -0.636 53.773 54.840 -0.718 0.000 0.819 33 L CB 1.811 42.952 42.059 -1.530 0.000 1.294 33 L HN 0.071 nan 8.230 nan 0.000 0.414 34 A N 3.731 126.426 122.820 -0.208 0.000 2.479 34 A HA 0.837 5.156 4.320 -0.000 0.000 0.296 34 A C -2.204 175.175 177.584 -0.342 0.000 1.121 34 A CA -0.529 51.449 52.037 -0.099 0.000 0.743 34 A CB 1.277 20.269 19.000 -0.013 0.000 1.323 34 A HN 0.738 nan 8.150 nan 0.000 0.415 35 W N -0.534 120.631 121.300 -0.225 0.000 2.819 35 W HA 0.683 5.343 4.660 -0.000 0.000 0.337 35 W C -1.214 175.108 176.519 -0.328 0.000 1.077 35 W CA 0.091 57.362 57.345 -0.122 0.000 1.226 35 W CB 1.727 31.137 29.460 -0.084 0.000 1.419 35 W HN 0.649 nan 8.180 nan 0.000 0.502 36 Y N 0.885 121.456 120.300 0.451 0.000 2.598 36 Y HA 0.483 5.033 4.550 -0.000 0.000 0.340 36 Y C -0.228 175.926 175.900 0.423 0.000 1.038 36 Y CA -1.308 57.002 58.100 0.351 0.000 1.100 36 Y CB 2.302 40.956 38.460 0.324 0.000 1.281 36 Y HN 0.260 nan 8.280 nan 0.000 0.488 37 Q N 2.201 122.252 119.800 0.418 0.000 2.274 37 Q HA 0.317 4.657 4.340 -0.000 0.000 0.268 37 Q C -1.879 174.160 176.000 0.064 0.000 1.015 37 Q CA -0.767 55.158 55.803 0.204 0.000 0.775 37 Q CB 2.128 30.960 28.738 0.157 0.000 1.256 37 Q HN 0.837 nan 8.270 nan 0.000 0.442 38 Q N 3.564 123.340 119.800 -0.040 0.000 2.327 38 Q HA 0.376 4.716 4.340 -0.000 0.000 0.270 38 Q C -1.392 174.510 176.000 -0.164 0.000 1.022 38 Q CA -0.681 55.101 55.803 -0.036 0.000 0.773 38 Q CB 1.400 30.195 28.738 0.095 0.000 1.251 38 Q HN 0.377 nan 8.270 nan 0.000 0.457 39 K N 4.100 124.391 120.400 -0.181 0.000 2.185 39 K HA 0.317 4.637 4.320 -0.000 0.000 0.271 39 K C -2.402 174.144 176.600 -0.090 0.000 1.013 39 K CA -1.713 54.421 56.287 -0.256 0.000 0.943 39 K CB 0.589 32.953 32.500 -0.227 0.000 0.998 39 K HN 0.441 nan 8.250 nan 0.000 0.468 40 P HA -0.015 nan 4.420 nan 0.000 0.260 40 P C 0.125 177.449 177.300 0.040 0.000 1.185 40 P CA 0.592 63.721 63.100 0.050 0.000 0.763 40 P CB 0.362 32.143 31.700 0.134 0.000 0.776 41 G N 2.182 110.994 108.800 0.019 0.000 2.147 41 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 41 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 41 G C -0.148 174.753 174.900 0.001 0.000 1.005 41 G CA -0.216 44.891 45.100 0.012 0.000 0.713 41 G HN 0.643 nan 8.290 nan 0.000 0.515 42 Q N -0.924 118.870 119.800 -0.011 0.000 2.451 42 Q HA 0.721 5.060 4.340 -0.000 0.000 0.281 42 Q C 0.129 176.111 176.000 -0.029 0.000 1.099 42 Q CA -0.460 55.333 55.803 -0.017 0.000 0.806 42 Q CB 2.134 30.862 28.738 -0.018 0.000 1.419 42 Q HN 0.793 nan 8.270 nan 0.000 0.427 43 A N 2.136 124.940 122.820 -0.028 0.000 2.425 43 A HA 0.453 4.773 4.320 -0.000 0.000 0.249 43 A C -2.166 175.404 177.584 -0.024 0.000 1.084 43 A CA -0.824 51.188 52.037 -0.042 0.000 0.781 43 A CB -0.489 18.492 19.000 -0.031 0.000 1.019 43 A HN 0.381 nan 8.150 nan 0.000 0.490 44 P HA 0.130 nan 4.420 nan 0.000 0.272 44 P C -0.297 177.078 177.300 0.125 0.000 1.239 44 P CA 0.147 63.266 63.100 0.031 0.000 0.807 44 P CB 0.322 31.962 31.700 -0.099 0.000 0.951 45 R N 0.963 121.605 120.500 0.237 0.000 2.483 45 R HA 0.373 4.713 4.340 -0.000 0.000 0.303 45 R C -0.826 175.621 176.300 0.245 0.000 0.987 45 R CA -0.704 55.507 56.100 0.186 0.000 0.881 45 R CB 0.430 30.776 30.300 0.078 0.000 1.177 45 R HN 0.421 nan 8.270 nan 0.000 0.451 46 L N 7.108 128.449 121.223 0.196 0.000 2.678 46 L HA 0.030 4.370 4.340 -0.000 0.000 0.276 46 L C 0.263 177.088 176.870 -0.075 0.000 1.142 46 L CA 0.146 54.966 54.840 -0.032 0.000 0.961 46 L CB 0.329 42.408 42.059 0.034 0.000 1.291 46 L HN 0.879 nan 8.230 nan 0.000 0.476 47 L N 5.416 126.553 121.223 -0.143 0.000 2.115 47 L HA 0.124 4.464 4.340 -0.000 0.000 0.200 47 L C 0.428 177.257 176.870 -0.070 0.000 1.094 47 L CA 0.502 55.255 54.840 -0.146 0.000 0.769 47 L CB 0.021 41.939 42.059 -0.236 0.000 0.931 47 L HN 0.495 nan 8.230 nan 0.000 0.455 48 I N -1.252 119.309 120.570 -0.016 0.000 2.846 48 I HA 0.341 4.511 4.170 -0.000 0.000 0.307 48 I C -0.843 175.337 176.117 0.106 0.000 1.053 48 I CA -0.738 60.584 61.300 0.037 0.000 1.050 48 I CB 1.646 39.710 38.000 0.107 0.000 1.239 48 I HN 0.107 nan 8.210 nan 0.000 0.439 49 Y N -0.444 119.868 120.300 0.022 0.000 2.581 49 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 49 Y C 0.419 176.378 175.900 0.099 0.000 1.108 49 Y CA -0.929 57.196 58.100 0.043 0.000 1.033 49 Y CB 1.350 39.800 38.460 -0.016 0.000 1.318 49 Y HN 0.806 nan 8.280 nan 0.000 0.459 50 G N 0.747 109.774 108.800 0.379 0.000 2.155 50 G HA2 0.044 4.004 3.960 -0.000 0.000 0.257 50 G HA3 0.044 4.004 3.960 -0.000 0.000 0.257 50 G C 0.961 175.914 174.900 0.088 0.000 0.983 50 G CA 1.754 46.983 45.100 0.216 0.000 0.676 50 G HN 2.496 nan 8.290 nan 0.000 0.528 51 A N -2.347 120.526 122.820 0.088 0.000 1.475 51 A HA -0.035 4.285 4.320 -0.000 0.000 0.222 51 A C 1.795 179.489 177.584 0.184 0.000 0.487 51 A CA 2.497 54.654 52.037 0.200 0.000 1.107 51 A CB -1.815 17.411 19.000 0.376 0.000 1.460 51 A HN 2.424 nan 8.150 nan 0.000 0.719 52 S N -0.410 115.334 115.700 0.073 0.000 2.422 52 S HA 0.560 5.030 4.470 -0.000 0.000 0.226 52 S C -0.218 174.335 174.600 -0.080 0.000 1.242 52 S CA 0.981 59.191 58.200 0.018 0.000 1.231 52 S CB 0.184 63.402 63.200 0.031 0.000 1.067 52 S HN 2.251 nan 8.310 nan 0.000 0.462 53 T N 0.450 114.893 114.554 -0.186 0.000 3.143 53 T HA 0.430 4.780 4.350 -0.000 0.000 0.312 53 T C -0.574 173.894 174.700 -0.386 0.000 0.986 53 T CA -0.685 61.222 62.100 -0.322 0.000 1.024 53 T CB 1.000 69.566 68.868 -0.503 0.000 1.030 53 T HN 0.467 nan 8.240 nan 0.000 0.448 54 R N 2.567 122.951 120.500 -0.193 0.000 2.594 54 R HA 0.610 4.950 4.340 -0.000 0.000 0.272 54 R C 0.769 177.039 176.300 -0.049 0.000 1.074 54 R CA -0.443 55.599 56.100 -0.097 0.000 1.105 54 R CB 0.563 30.851 30.300 -0.021 0.000 1.008 54 R HN 0.812 nan 8.270 nan 0.000 0.472 55 A N 1.574 124.433 122.820 0.065 0.000 2.351 55 A HA 0.150 4.470 4.320 -0.000 0.000 0.257 55 A C 0.416 178.066 177.584 0.110 0.000 1.087 55 A CA -0.474 51.679 52.037 0.193 0.000 0.798 55 A CB 0.265 19.359 19.000 0.157 0.000 1.033 55 A HN 0.784 nan 8.150 nan 0.000 0.488 56 T N -0.124 114.502 114.554 0.120 0.000 2.800 56 T HA 0.397 4.747 4.350 -0.000 0.000 0.283 56 T C 0.913 175.646 174.700 0.054 0.000 0.999 56 T CA 0.492 62.637 62.100 0.074 0.000 1.176 56 T CB -0.313 68.593 68.868 0.064 0.000 0.973 56 T HN 2.477 nan 8.240 nan 0.000 0.519 57 G N 1.902 110.730 108.800 0.047 0.000 2.417 57 G HA2 0.041 4.001 3.960 -0.000 0.000 0.291 57 G HA3 0.041 4.001 3.960 -0.000 0.000 0.291 57 G C -0.320 174.609 174.900 0.047 0.000 1.094 57 G CA -0.317 44.809 45.100 0.044 0.000 1.146 57 G HN 1.375 nan 8.290 nan 0.000 0.519 58 V N 0.992 120.938 119.914 0.054 0.000 2.808 58 V HA 0.515 4.635 4.120 -0.000 0.000 0.308 58 V C -1.987 174.176 176.094 0.116 0.000 1.099 58 V CA -1.709 60.632 62.300 0.067 0.000 0.920 58 V CB 2.404 34.245 31.823 0.029 0.000 1.014 58 V HN 0.290 nan 8.190 nan 0.000 0.425 59 P HA 0.073 nan 4.420 nan 0.000 0.261 59 P C 0.591 178.006 177.300 0.192 0.000 1.173 59 P CA 0.280 63.502 63.100 0.202 0.000 0.760 59 P CB 0.710 32.582 31.700 0.287 0.000 0.783 60 A N 4.694 127.563 122.820 0.082 0.000 2.209 60 A HA -0.160 4.160 4.320 -0.000 0.000 0.212 60 A C 1.907 179.485 177.584 -0.010 0.000 1.158 60 A CA 0.827 52.889 52.037 0.042 0.000 0.742 60 A CB -0.707 18.300 19.000 0.013 0.000 0.790 60 A HN 0.658 nan 8.150 nan 0.000 0.472 61 R N -1.595 118.859 120.500 -0.076 0.000 2.189 61 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 61 R C -0.509 175.589 176.300 -0.336 0.000 1.092 61 R CA 0.537 56.497 56.100 -0.235 0.000 0.989 61 R CB -0.542 29.549 30.300 -0.348 0.000 0.876 61 R HN 0.343 nan 8.270 nan 0.000 0.457 62 F N 2.369 122.267 119.950 -0.087 0.000 2.404 62 F HA 0.221 4.748 4.527 -0.000 0.000 0.359 62 F C 0.001 175.714 175.800 -0.146 0.000 1.134 62 F CA -0.247 57.667 58.000 -0.143 0.000 1.160 62 F CB 1.235 40.154 39.000 -0.135 0.000 1.186 62 F HN -0.096 nan 8.300 nan 0.000 0.526 63 S N 2.286 117.960 115.700 -0.043 0.000 2.429 63 S HA 0.647 5.117 4.470 -0.000 0.000 0.302 63 S C 0.342 174.879 174.600 -0.105 0.000 1.115 63 S CA -0.825 57.336 58.200 -0.064 0.000 1.095 63 S CB 1.325 64.477 63.200 -0.080 0.000 0.987 63 S HN 0.771 nan 8.310 nan 0.000 0.474 64 G N 1.696 110.454 108.800 -0.070 0.000 2.368 64 G HA2 0.571 4.531 3.960 -0.000 0.000 0.320 64 G HA3 0.571 4.531 3.960 -0.000 0.000 0.320 64 G C -0.351 174.562 174.900 0.021 0.000 1.158 64 G CA -0.529 44.539 45.100 -0.055 0.000 0.912 64 G HN 0.711 nan 8.290 nan 0.000 0.456 65 S N 1.072 116.806 115.700 0.057 0.000 2.661 65 S HA 0.974 5.444 4.470 -0.000 0.000 0.285 65 S C -0.039 174.641 174.600 0.134 0.000 1.138 65 S CA 0.098 58.339 58.200 0.069 0.000 0.855 65 S CB 1.984 65.189 63.200 0.007 0.000 1.136 65 S HN 2.479 nan 8.310 nan 0.000 0.484 66 G N -0.149 108.666 108.800 0.026 0.000 2.406 66 G HA2 0.422 4.382 3.960 -0.000 0.000 0.680 66 G HA3 0.422 4.382 3.960 -0.000 0.000 0.680 66 G C -0.627 174.089 174.900 -0.306 0.000 1.338 66 G CA -0.140 44.852 45.100 -0.179 0.000 0.941 66 G HN 1.992 nan 8.290 nan 0.000 0.633 67 S N -0.290 115.025 115.700 -0.643 0.000 2.596 67 S HA 0.736 5.206 4.470 -0.000 0.000 0.305 67 S C 0.770 175.116 174.600 -0.423 0.000 1.086 67 S CA 1.343 59.290 58.200 -0.422 0.000 0.909 67 S CB 0.721 63.846 63.200 -0.126 0.000 1.106 67 S HN 3.039 nan 8.310 nan 0.000 0.450 68 G N 3.464 112.105 108.800 -0.265 0.000 4.244 68 G HA2 0.204 4.164 3.960 -0.000 0.000 0.222 68 G HA3 0.204 4.164 3.960 -0.000 0.000 0.222 68 G C 0.420 175.293 174.900 -0.044 0.000 1.665 68 G CA 0.606 45.638 45.100 -0.114 0.000 1.315 68 G HN 2.088 nan 8.290 nan 0.000 0.637 69 A N -0.125 122.597 122.820 -0.163 0.000 2.474 69 A HA 0.651 4.971 4.320 -0.000 0.000 0.249 69 A C -0.148 177.409 177.584 -0.044 0.000 0.891 69 A CA 1.562 53.610 52.037 0.019 0.000 1.135 69 A CB 0.466 19.486 19.000 0.034 0.000 1.191 69 A HN 1.367 nan 8.150 nan 0.000 0.471 70 E N -0.120 119.875 120.200 -0.341 0.000 2.409 70 E HA 0.640 4.990 4.350 -0.000 0.000 0.259 70 E C -1.564 174.791 176.600 -0.410 0.000 0.932 70 E CA -0.202 56.075 56.400 -0.205 0.000 0.809 70 E CB 0.254 29.867 29.700 -0.144 0.000 1.341 70 E HN 0.161 nan 8.360 nan 0.000 0.405 71 F N 1.467 121.506 119.950 0.149 0.000 2.556 71 F HA 0.737 5.263 4.527 -0.000 0.000 0.327 71 F C 0.170 176.148 175.800 0.297 0.000 1.059 71 F CA -0.766 57.377 58.000 0.237 0.000 0.953 71 F CB 2.722 41.917 39.000 0.325 0.000 1.227 71 F HN 0.156 nan 8.300 nan 0.000 0.478 72 T N 3.430 118.206 114.554 0.369 0.000 2.991 72 T HA 0.281 4.631 4.350 -0.000 0.000 0.303 72 T C -1.265 173.311 174.700 -0.208 0.000 1.015 72 T CA -0.474 61.680 62.100 0.091 0.000 1.007 72 T CB 1.415 70.296 68.868 0.022 0.000 1.034 72 T HN 0.520 nan 8.240 nan 0.000 0.446 73 L N 5.214 126.032 121.223 -0.675 0.000 2.494 73 L HA 0.369 4.709 4.340 -0.000 0.000 0.251 73 L C 0.020 176.588 176.870 -0.503 0.000 1.119 73 L CA -0.311 53.989 54.840 -0.900 0.000 1.026 73 L CB -0.610 40.307 42.059 -1.902 0.000 1.370 73 L HN 0.767 nan 8.230 nan 0.000 0.426 74 T N 1.718 116.097 114.554 -0.291 0.000 2.884 74 T HA 0.518 4.868 4.350 -0.000 0.000 0.298 74 T C 0.176 174.751 174.700 -0.209 0.000 0.998 74 T CA -0.334 61.642 62.100 -0.206 0.000 1.124 74 T CB 1.562 70.349 68.868 -0.135 0.000 0.931 74 T HN 0.404 nan 8.240 nan 0.000 0.531 75 I N 2.187 122.622 120.570 -0.225 0.000 2.436 75 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 75 I C 0.873 176.853 176.117 -0.229 0.000 1.010 75 I CA -0.770 60.344 61.300 -0.309 0.000 1.098 75 I CB 1.951 39.695 38.000 -0.428 0.000 1.266 75 I HN 0.663 nan 8.210 nan 0.000 0.434 76 S N 2.728 118.298 115.700 -0.217 0.000 2.183 76 S HA -0.075 4.395 4.470 -0.000 0.000 0.189 76 S C 0.825 175.340 174.600 -0.142 0.000 1.420 76 S CA -0.120 57.990 58.200 -0.149 0.000 1.591 76 S CB -0.034 63.090 63.200 -0.125 0.000 0.525 76 S HN 0.704 nan 8.310 nan 0.000 0.388 77 S N 1.736 117.366 115.700 -0.116 0.000 2.671 77 S HA 0.134 4.604 4.470 -0.000 0.000 0.331 77 S C 0.070 174.603 174.600 -0.112 0.000 1.182 77 S CA -0.340 57.804 58.200 -0.093 0.000 1.276 77 S CB -1.471 61.688 63.200 -0.068 0.000 1.360 77 S HN 0.386 nan 8.310 nan 0.000 0.563 78 L N 4.663 125.822 121.223 -0.107 0.000 2.484 78 L HA 0.018 4.358 4.340 -0.000 0.000 0.297 78 L C 0.451 177.290 176.870 -0.053 0.000 1.292 78 L CA 0.862 55.643 54.840 -0.098 0.000 0.827 78 L CB 0.333 42.369 42.059 -0.037 0.000 1.077 78 L HN 0.595 nan 8.230 nan 0.000 0.560 79 Q N 0.623 120.416 119.800 -0.010 0.000 2.423 79 Q HA 0.242 4.582 4.340 -0.000 0.000 0.278 79 Q C 0.712 176.768 176.000 0.094 0.000 1.097 79 Q CA -0.431 55.392 55.803 0.034 0.000 0.809 79 Q CB 2.098 30.860 28.738 0.040 0.000 1.391 79 Q HN 0.807 nan 8.270 nan 0.000 0.428 80 S N 1.157 116.906 115.700 0.081 0.000 2.372 80 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 80 S C 1.321 176.050 174.600 0.214 0.000 1.044 80 S CA 2.210 60.469 58.200 0.099 0.000 1.050 80 S CB -0.095 63.136 63.200 0.052 0.000 0.901 80 S HN 0.701 nan 8.310 nan 0.000 0.447 81 E N 1.095 121.422 120.200 0.211 0.000 2.418 81 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 81 E C 0.273 177.037 176.600 0.273 0.000 1.026 81 E CA 0.928 57.492 56.400 0.273 0.000 0.862 81 E CB -0.323 29.487 29.700 0.184 0.000 0.799 81 E HN 0.332 nan 8.360 nan 0.000 0.518 82 D N 1.218 121.783 120.400 0.275 0.000 2.352 82 D HA 0.009 4.649 4.640 -0.000 0.000 0.232 82 D C 0.032 176.496 176.300 0.273 0.000 1.055 82 D CA 0.145 54.342 54.000 0.328 0.000 0.891 82 D CB -0.402 40.566 40.800 0.280 0.000 0.897 82 D HN 0.336 nan 8.370 nan 0.000 0.529 83 F N 0.790 120.801 119.950 0.102 0.000 2.456 83 F HA 0.539 5.066 4.527 -0.000 0.000 0.358 83 F C 0.017 175.794 175.800 -0.039 0.000 1.095 83 F CA -1.138 56.887 58.000 0.042 0.000 1.216 83 F CB 0.668 39.686 39.000 0.031 0.000 1.125 83 F HN -0.056 nan 8.300 nan 0.000 0.549 84 A N 2.915 125.491 122.820 -0.407 0.000 2.485 84 A HA 0.485 4.805 4.320 -0.000 0.000 0.299 84 A C -1.690 175.546 177.584 -0.579 0.000 0.947 84 A CA -0.715 50.960 52.037 -0.604 0.000 0.595 84 A CB -0.278 18.300 19.000 -0.703 0.000 1.397 84 A HN 0.939 nan 8.150 nan 0.000 0.462 85 V N 1.085 120.736 119.914 -0.438 0.000 2.546 85 V HA 0.482 4.601 4.120 -0.000 0.000 0.284 85 V C -0.704 175.094 176.094 -0.494 0.000 1.050 85 V CA 0.044 62.108 62.300 -0.392 0.000 0.981 85 V CB 0.730 32.371 31.823 -0.303 0.000 0.990 85 V HN 0.672 nan 8.190 nan 0.000 0.474 86 Y N 3.518 123.748 120.300 -0.118 0.000 2.360 86 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 86 Y C -0.419 175.464 175.900 -0.028 0.000 1.039 86 Y CA -0.834 57.305 58.100 0.064 0.000 1.109 86 Y CB 1.450 40.040 38.460 0.217 0.000 1.201 86 Y HN 0.505 nan 8.280 nan 0.000 0.458 87 Y N 1.189 121.795 120.300 0.511 0.000 2.462 87 Y HA 0.553 5.103 4.550 -0.000 0.000 0.346 87 Y C -0.311 175.738 175.900 0.249 0.000 0.976 87 Y CA -1.532 56.777 58.100 0.349 0.000 1.044 87 Y CB 1.681 40.300 38.460 0.265 0.000 1.230 87 Y HN 0.726 nan 8.280 nan 0.000 0.455 88 c N 1.992 120.642 118.600 0.082 0.000 2.379 88 c HA 0.727 5.297 4.570 -0.000 0.000 0.323 88 c C -0.611 173.415 174.090 -0.106 0.000 1.262 88 c CA -0.810 55.234 56.329 -0.474 0.000 1.581 88 c CB 0.880 42.665 42.510 -1.208 0.000 2.221 88 c HN 0.871 nan 8.230 nan 0.000 0.497 89 Q N 2.218 121.938 119.800 -0.133 0.000 2.309 89 Q HA 0.418 4.758 4.340 -0.000 0.000 0.264 89 Q C -1.066 174.757 176.000 -0.295 0.000 1.008 89 Q CA -0.144 55.489 55.803 -0.284 0.000 0.853 89 Q CB 1.791 30.422 28.738 -0.179 0.000 1.314 89 Q HN 0.914 nan 8.270 nan 0.000 0.448 90 Q N 3.244 122.857 119.800 -0.312 0.000 2.312 90 Q HA 0.191 4.531 4.340 -0.000 0.000 0.263 90 Q C -1.747 174.103 176.000 -0.249 0.000 0.995 90 Q CA -0.452 55.172 55.803 -0.298 0.000 0.853 90 Q CB 1.049 29.666 28.738 -0.201 0.000 1.300 90 Q HN 0.825 nan 8.270 nan 0.000 0.448 91 Y N 2.672 122.712 120.300 -0.433 0.000 2.810 91 Y HA 0.383 4.933 4.550 -0.000 0.000 0.255 91 Y C 0.048 175.763 175.900 -0.307 0.000 0.979 91 Y CA -0.620 56.964 58.100 -0.861 0.000 1.106 91 Y CB -0.323 37.357 38.460 -1.300 0.000 1.209 91 Y HN 0.634 nan 8.280 nan 0.000 0.646 92 N N 1.420 120.034 118.700 -0.143 0.000 2.436 92 N HA -0.092 4.648 4.740 -0.000 0.000 0.178 92 N C 0.009 175.625 175.510 0.178 0.000 1.026 92 N CA 0.602 53.634 53.050 -0.031 0.000 0.880 92 N CB 0.053 38.478 38.487 -0.104 0.000 1.061 92 N HN 0.585 nan 8.380 nan 0.000 0.434 93 N N 0.470 119.293 118.700 0.206 0.000 2.340 93 N HA -0.108 4.632 4.740 -0.000 0.000 0.236 93 N C -0.492 175.229 175.510 0.351 0.000 1.296 93 N CA 0.189 53.366 53.050 0.212 0.000 0.896 93 N CB 0.104 38.665 38.487 0.124 0.000 1.127 93 N HN 0.374 nan 8.380 nan 0.000 0.442 94 W N 0.667 122.008 121.300 0.070 0.000 3.953 94 W HA 0.282 4.942 4.660 -0.000 0.000 0.286 94 W C -2.586 173.941 176.519 0.012 0.000 1.256 94 W CA -1.109 56.263 57.345 0.045 0.000 1.244 94 W CB 0.289 29.792 29.460 0.071 0.000 1.262 94 W HN 0.524 nan 8.180 nan 0.000 0.522 95 P HA 0.038 nan 4.420 nan 0.000 0.271 95 P C -2.564 174.223 177.300 -0.855 0.000 1.197 95 P CA -0.056 62.312 63.100 -1.221 0.000 0.777 95 P CB -0.197 31.089 31.700 -0.691 0.000 0.827 96 P HA 0.146 nan 4.420 nan 0.000 0.264 96 P C -0.323 176.580 177.300 -0.663 0.000 1.229 96 P CA 0.566 63.135 63.100 -0.885 0.000 0.780 96 P CB 0.448 31.638 31.700 -0.850 0.000 0.808 97 R N 3.500 123.679 120.500 -0.536 0.000 2.627 97 R HA 0.192 4.532 4.340 -0.000 0.000 0.251 97 R C -0.647 175.611 176.300 -0.070 0.000 1.524 97 R CA -0.536 55.406 56.100 -0.264 0.000 1.606 97 R CB 0.272 30.482 30.300 -0.150 0.000 1.396 97 R HN 0.399 nan 8.270 nan 0.000 0.724 98 Y N 0.870 121.132 120.300 -0.063 0.000 2.336 98 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 98 Y C 1.430 177.249 175.900 -0.136 0.000 1.211 98 Y CA -0.596 57.446 58.100 -0.096 0.000 1.346 98 Y CB 0.726 39.121 38.460 -0.108 0.000 1.271 98 Y HN 0.151 nan 8.280 nan 0.000 0.538 99 T N -0.630 113.914 114.554 -0.016 0.000 2.906 99 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 99 T C -0.986 173.603 174.700 -0.186 0.000 1.061 99 T CA -0.867 61.206 62.100 -0.044 0.000 1.000 99 T CB 1.412 70.286 68.868 0.009 0.000 1.103 99 T HN 0.224 nan 8.240 nan 0.000 0.486 100 F N 0.347 120.296 119.950 -0.002 0.000 2.497 100 F HA 0.720 5.247 4.527 -0.000 0.000 0.331 100 F C 1.318 177.137 175.800 0.032 0.000 1.060 100 F CA -0.285 57.707 58.000 -0.013 0.000 0.989 100 F CB 1.406 40.348 39.000 -0.096 0.000 1.245 100 F HN 0.997 nan 8.300 nan 0.000 0.486 101 G N 0.024 109.019 108.800 0.325 0.000 2.580 101 G HA2 0.244 4.204 3.960 -0.000 0.000 0.278 101 G HA3 0.244 4.204 3.960 -0.000 0.000 0.278 101 G C 0.039 175.130 174.900 0.318 0.000 1.212 101 G CA -0.249 44.992 45.100 0.234 0.000 0.939 101 G HN 0.547 nan 8.290 nan 0.000 0.513 102 Q N -0.796 119.137 119.800 0.223 0.000 2.451 102 Q HA 0.340 4.680 4.340 -0.000 0.000 0.206 102 Q C 1.122 177.253 176.000 0.220 0.000 0.947 102 Q CA 1.077 57.012 55.803 0.220 0.000 0.937 102 Q CB -0.253 28.565 28.738 0.133 0.000 1.025 102 Q HN 1.318 nan 8.270 nan 0.000 0.511 103 G N -1.573 107.298 108.800 0.118 0.000 2.525 103 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.685 103 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.685 103 G C -0.920 173.924 174.900 -0.094 0.000 1.290 103 G CA -0.521 44.416 45.100 -0.272 0.000 0.915 103 G HN 0.100 nan 8.290 nan 0.000 0.548 104 T N 0.428 114.897 114.554 -0.141 0.000 3.767 104 T HA 0.431 4.781 4.350 -0.000 0.000 0.360 104 T C -0.365 174.330 174.700 -0.008 0.000 1.181 104 T CA -0.780 61.331 62.100 0.019 0.000 1.110 104 T CB 1.515 70.478 68.868 0.159 0.000 1.201 104 T HN 0.705 nan 8.240 nan 0.000 0.474 105 R N 2.511 123.019 120.500 0.012 0.000 2.221 105 R HA 0.406 4.746 4.340 -0.000 0.000 0.327 105 R C -0.731 175.622 176.300 0.088 0.000 1.033 105 R CA -0.776 55.334 56.100 0.017 0.000 0.887 105 R CB 0.732 31.052 30.300 0.034 0.000 1.057 105 R HN 0.430 nan 8.270 nan 0.000 0.455 106 L N 4.971 126.248 121.223 0.090 0.000 2.407 106 L HA 0.194 4.534 4.340 -0.000 0.000 0.261 106 L C 0.256 177.238 176.870 0.187 0.000 1.108 106 L CA 0.118 55.062 54.840 0.174 0.000 0.995 106 L CB 0.351 42.576 42.059 0.277 0.000 1.349 106 L HN 0.544 nan 8.230 nan 0.000 0.423 107 E N 3.675 123.991 120.200 0.194 0.000 2.319 107 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 107 E C -0.613 176.099 176.600 0.187 0.000 1.050 107 E CA -0.750 55.788 56.400 0.230 0.000 0.878 107 E CB 1.071 30.951 29.700 0.299 0.000 1.066 107 E HN 0.545 nan 8.360 nan 0.000 0.406 108 I N 1.959 122.608 120.570 0.132 0.000 2.441 108 I HA 0.228 4.397 4.170 -0.000 0.000 0.287 108 I C 0.387 176.502 176.117 -0.004 0.000 1.049 108 I CA -0.462 60.860 61.300 0.036 0.000 1.381 108 I CB 0.546 38.514 38.000 -0.053 0.000 1.409 108 I HN 0.357 nan 8.210 nan 0.000 0.523 109 K N 7.827 128.197 120.400 -0.051 0.000 2.263 109 K HA 0.462 4.782 4.320 -0.000 0.000 0.272 109 K C -0.274 176.097 176.600 -0.382 0.000 1.033 109 K CA -0.665 55.521 56.287 -0.169 0.000 0.884 109 K CB 1.055 33.583 32.500 0.047 0.000 1.107 109 K HN 0.863 nan 8.250 nan 0.000 0.460 110 R N 1.059 121.065 120.500 -0.823 0.000 3.307 110 R HA 0.400 4.739 4.340 -0.000 0.000 0.227 110 R C -0.608 175.447 176.300 -0.409 0.000 1.645 110 R CA -0.801 54.984 56.100 -0.524 0.000 1.015 110 R CB -0.243 29.772 30.300 -0.475 0.000 1.832 110 R HN 0.523 nan 8.270 nan 0.000 0.533 111 T N -0.583 113.836 114.554 -0.225 0.000 2.869 111 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 111 T C 0.560 175.286 174.700 0.043 0.000 0.987 111 T CA -0.838 61.221 62.100 -0.067 0.000 1.109 111 T CB 1.111 69.959 68.868 -0.032 0.000 0.932 111 T HN 0.303 nan 8.240 nan 0.000 0.518 112 V N 2.821 122.819 119.914 0.139 0.000 2.484 112 V HA 0.321 4.441 4.120 -0.000 0.000 0.276 112 V C 0.983 177.204 176.094 0.212 0.000 0.976 112 V CA -0.023 62.419 62.300 0.237 0.000 1.141 112 V CB -1.695 30.212 31.823 0.140 0.000 0.975 112 V HN 1.152 nan 8.190 nan 0.000 0.466 113 A N 5.271 128.273 122.820 0.305 0.000 2.292 113 A HA 0.840 5.160 4.320 -0.000 0.000 0.319 113 A C 0.412 178.226 177.584 0.384 0.000 1.206 113 A CA -0.150 52.047 52.037 0.268 0.000 0.835 113 A CB 1.025 20.154 19.000 0.216 0.000 1.164 113 A HN 1.162 nan 8.150 nan 0.000 0.505 114 A N 3.940 126.925 122.820 0.275 0.000 2.340 114 A HA 0.709 5.029 4.320 -0.000 0.000 0.268 114 A C -2.330 175.368 177.584 0.190 0.000 1.100 114 A CA -1.412 50.794 52.037 0.282 0.000 0.803 114 A CB -0.068 19.024 19.000 0.154 0.000 1.043 114 A HN 0.649 nan 8.150 nan 0.000 0.488 115 P HA 0.261 nan 4.420 nan 0.000 0.288 115 P C -0.765 176.498 177.300 -0.062 0.000 1.267 115 P CA -0.311 62.729 63.100 -0.101 0.000 0.815 115 P CB 1.419 32.770 31.700 -0.581 0.000 0.989 116 S N 1.435 117.143 115.700 0.013 0.000 2.512 116 S HA 0.271 4.741 4.470 -0.000 0.000 0.291 116 S C 0.339 174.875 174.600 -0.106 0.000 1.151 116 S CA -0.806 57.368 58.200 -0.043 0.000 1.120 116 S CB -0.313 62.938 63.200 0.086 0.000 1.029 116 S HN 0.229 nan 8.310 nan 0.000 0.485 117 V N 3.664 123.447 119.914 -0.219 0.000 2.458 117 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 117 V C -0.468 175.402 176.094 -0.373 0.000 1.009 117 V CA 0.284 62.462 62.300 -0.204 0.000 1.091 117 V CB -1.139 30.557 31.823 -0.211 0.000 0.960 117 V HN 0.738 nan 8.190 nan 0.000 0.476 118 F N 5.401 125.249 119.950 -0.169 0.000 2.366 118 F HA 0.489 5.016 4.527 -0.000 0.000 0.366 118 F C 0.035 175.523 175.800 -0.521 0.000 1.096 118 F CA -0.755 57.031 58.000 -0.357 0.000 1.060 118 F CB 1.326 40.137 39.000 -0.315 0.000 1.282 118 F HN 0.362 nan 8.300 nan 0.000 0.450 119 I N 4.333 124.696 120.570 -0.345 0.000 2.416 119 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 119 I C -1.262 174.561 176.117 -0.490 0.000 1.051 119 I CA -0.103 61.056 61.300 -0.235 0.000 1.375 119 I CB -0.153 37.820 38.000 -0.044 0.000 1.407 119 I HN 0.228 nan 8.210 nan 0.000 0.516 120 F N 9.025 128.956 119.950 -0.031 0.000 2.467 120 F HA 0.589 5.116 4.527 -0.000 0.000 0.336 120 F C -2.071 173.543 175.800 -0.309 0.000 1.123 120 F CA -2.141 55.779 58.000 -0.132 0.000 0.964 120 F CB 1.319 40.294 39.000 -0.043 0.000 1.136 120 F HN 0.388 nan 8.300 nan 0.000 0.447 121 P HA 0.214 nan 4.420 nan 0.000 0.279 121 P C -2.727 174.504 177.300 -0.115 0.000 1.252 121 P CA -1.847 60.992 63.100 -0.434 0.000 0.811 121 P CB 0.643 32.081 31.700 -0.436 0.000 1.035 122 P HA 0.038 nan 4.420 nan 0.000 0.280 122 P C 0.307 177.553 177.300 -0.091 0.000 1.300 122 P CA 0.126 63.127 63.100 -0.164 0.000 0.785 122 P CB 0.218 31.685 31.700 -0.390 0.000 0.874 123 S N 3.107 118.770 115.700 -0.063 0.000 2.573 123 S HA -0.084 4.386 4.470 -0.000 0.000 0.297 123 S C 1.290 175.874 174.600 -0.026 0.000 1.280 123 S CA 0.021 58.203 58.200 -0.030 0.000 1.061 123 S CB -0.240 62.938 63.200 -0.037 0.000 0.812 123 S HN 0.358 nan 8.310 nan 0.000 0.500 124 D N 3.212 123.617 120.400 0.009 0.000 2.158 124 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 124 D C 1.675 177.975 176.300 -0.001 0.000 0.995 124 D CA 1.556 55.568 54.000 0.020 0.000 0.846 124 D CB -0.150 40.673 40.800 0.039 0.000 0.941 124 D HN 0.884 nan 8.370 nan 0.000 0.456 125 E N 0.607 120.801 120.200 -0.009 0.000 2.058 125 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 125 E C 2.062 178.645 176.600 -0.028 0.000 0.997 125 E CA 0.938 57.329 56.400 -0.015 0.000 0.801 125 E CB 0.056 29.745 29.700 -0.018 0.000 0.746 125 E HN 0.150 nan 8.360 nan 0.000 0.450 126 Q N 0.308 120.081 119.800 -0.044 0.000 2.224 126 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 126 Q C 2.229 178.187 176.000 -0.070 0.000 0.970 126 Q CA 0.801 56.567 55.803 -0.063 0.000 0.865 126 Q CB 0.019 28.705 28.738 -0.086 0.000 0.922 126 Q HN 0.326 nan 8.270 nan 0.000 0.445 127 L N 0.978 122.162 121.223 -0.065 0.000 2.109 127 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 127 L C 2.059 178.918 176.870 -0.019 0.000 1.086 127 L CA 1.540 56.347 54.840 -0.056 0.000 0.760 127 L CB -0.154 41.889 42.059 -0.027 0.000 0.910 127 L HN 0.010 nan 8.230 nan 0.000 0.437 128 K N -1.068 119.326 120.400 -0.010 0.000 2.209 128 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 128 K C 2.046 178.641 176.600 -0.009 0.000 1.048 128 K CA 1.198 57.484 56.287 -0.002 0.000 0.940 128 K CB -0.137 32.363 32.500 -0.000 0.000 0.729 128 K HN 0.316 nan 8.250 nan 0.000 0.451 129 S N -0.336 115.352 115.700 -0.020 0.000 2.363 129 S HA -0.120 4.350 4.470 -0.000 0.000 0.218 129 S C 1.733 176.322 174.600 -0.019 0.000 1.035 129 S CA 1.624 59.811 58.200 -0.023 0.000 1.043 129 S CB -0.160 63.020 63.200 -0.034 0.000 0.986 129 S HN 0.630 nan 8.310 nan 0.000 0.423 130 G N -0.358 108.427 108.800 -0.025 0.000 4.248 130 G HA2 0.117 4.077 3.960 -0.000 0.000 0.218 130 G HA3 0.117 4.077 3.960 -0.000 0.000 0.218 130 G C 0.138 175.023 174.900 -0.026 0.000 0.790 130 G CA 0.308 45.398 45.100 -0.018 0.000 0.844 130 G HN 0.791 nan 8.290 nan 0.000 0.588 131 T N -1.838 112.686 114.554 -0.050 0.000 2.831 131 T HA 0.869 5.219 4.350 -0.000 0.000 0.287 131 T C -0.737 173.881 174.700 -0.136 0.000 1.070 131 T CA -0.066 61.990 62.100 -0.074 0.000 1.010 131 T CB 2.309 71.134 68.868 -0.071 0.000 1.264 131 T HN 1.536 nan 8.240 nan 0.000 0.532 132 A N 0.667 123.367 122.820 -0.200 0.000 2.398 132 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 132 A C -0.560 176.833 177.584 -0.318 0.000 1.041 132 A CA -0.804 51.013 52.037 -0.366 0.000 0.711 132 A CB 1.601 20.170 19.000 -0.719 0.000 1.240 132 A HN 0.807 nan 8.150 nan 0.000 0.420 133 S N 1.100 116.630 115.700 -0.284 0.000 2.640 133 S HA 0.507 4.977 4.470 -0.000 0.000 0.320 133 S C -0.581 173.908 174.600 -0.186 0.000 1.097 133 S CA -0.460 57.612 58.200 -0.213 0.000 1.092 133 S CB 1.308 64.426 63.200 -0.137 0.000 0.988 133 S HN 0.649 nan 8.310 nan 0.000 0.470 134 V N 4.027 123.817 119.914 -0.206 0.000 2.350 134 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 134 V C -0.132 176.010 176.094 0.080 0.000 1.028 134 V CA -0.659 61.595 62.300 -0.078 0.000 0.860 134 V CB 1.306 33.074 31.823 -0.092 0.000 0.990 134 V HN 0.653 nan 8.190 nan 0.000 0.453 135 V N 4.398 124.440 119.914 0.214 0.000 2.370 135 V HA 0.241 4.361 4.120 -0.000 0.000 0.279 135 V C 0.236 176.593 176.094 0.439 0.000 1.029 135 V CA -0.417 62.078 62.300 0.324 0.000 0.870 135 V CB 1.463 33.432 31.823 0.243 0.000 0.984 135 V HN 1.022 nan 8.190 nan 0.000 0.451 136 c N 7.814 126.683 118.600 0.449 0.000 2.376 136 c HA 0.520 5.090 4.570 -0.000 0.000 0.341 136 c C 0.222 174.406 174.090 0.157 0.000 1.106 136 c CA -0.789 55.677 56.329 0.228 0.000 1.631 136 c CB -1.474 41.012 42.510 -0.041 0.000 1.649 136 c HN 0.939 nan 8.230 nan 0.000 0.456 137 L N 3.841 125.212 121.223 0.247 0.000 2.492 137 L HA 0.344 4.684 4.340 -0.000 0.000 0.280 137 L C -0.893 176.068 176.870 0.151 0.000 1.240 137 L CA 0.387 55.369 54.840 0.237 0.000 0.831 137 L CB 0.558 42.830 42.059 0.356 0.000 1.100 137 L HN 0.537 nan 8.230 nan 0.000 0.505 138 L N 4.464 125.757 121.223 0.118 0.000 2.481 138 L HA 0.388 4.728 4.340 -0.000 0.000 0.255 138 L C -0.194 176.772 176.870 0.161 0.000 1.192 138 L CA -0.106 54.723 54.840 -0.018 0.000 0.924 138 L CB 0.745 42.598 42.059 -0.343 0.000 1.179 138 L HN 0.601 nan 8.230 nan 0.000 0.491 139 N N 0.841 119.686 118.700 0.240 0.000 2.267 139 N HA 0.003 4.743 4.740 -0.000 0.000 0.226 139 N C -0.040 175.688 175.510 0.362 0.000 1.314 139 N CA 0.185 53.394 53.050 0.265 0.000 0.887 139 N CB 0.257 38.892 38.487 0.247 0.000 1.120 139 N HN 0.412 nan 8.380 nan 0.000 0.440 140 N N 0.297 119.152 118.700 0.258 0.000 1.531 140 N HA -0.100 4.640 4.740 -0.000 0.000 0.357 140 N C -1.152 174.548 175.510 0.318 0.000 1.248 140 N CA 0.948 54.119 53.050 0.202 0.000 0.793 140 N CB -0.860 37.688 38.487 0.102 0.000 1.023 140 N HN 0.419 nan 8.380 nan 0.000 0.521 141 F N -0.054 119.927 119.950 0.052 0.000 2.693 141 F HA 0.714 5.241 4.527 -0.000 0.000 0.309 141 F C -1.552 174.366 175.800 0.196 0.000 1.129 141 F CA -1.538 56.501 58.000 0.065 0.000 0.948 141 F CB 1.255 40.155 39.000 -0.166 0.000 1.315 141 F HN 0.275 nan 8.300 nan 0.000 0.447 142 Y N 3.158 123.590 120.300 0.220 0.000 2.482 142 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 142 Y C -2.978 173.151 175.900 0.382 0.000 1.091 142 Y CA -2.155 56.058 58.100 0.189 0.000 1.027 142 Y CB 2.632 41.103 38.460 0.017 0.000 1.306 142 Y HN 0.568 nan 8.280 nan 0.000 0.446 143 P HA 0.161 nan 4.420 nan 0.000 0.302 143 P C -0.093 177.171 177.300 -0.060 0.000 1.301 143 P CA 0.051 62.717 63.100 -0.723 0.000 0.745 143 P CB 1.062 32.454 31.700 -0.513 0.000 1.331 144 R N -0.989 119.423 120.500 -0.145 0.000 2.310 144 R HA 0.011 4.351 4.340 -0.000 0.000 0.202 144 R C -0.064 176.266 176.300 0.050 0.000 0.933 144 R CA 0.294 56.276 56.100 -0.196 0.000 1.054 144 R CB -0.105 29.800 30.300 -0.658 0.000 0.985 144 R HN 0.397 nan 8.270 nan 0.000 0.489 145 E N 0.725 120.997 120.200 0.120 0.000 1.932 145 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 145 E C -1.015 175.774 176.600 0.315 0.000 1.159 145 E CA 0.046 56.532 56.400 0.143 0.000 0.905 145 E CB 1.473 31.210 29.700 0.062 0.000 1.059 145 E HN 0.190 nan 8.360 nan 0.000 0.400 146 A N 4.144 127.122 122.820 0.263 0.000 2.646 146 A HA 0.265 4.585 4.320 -0.000 0.000 0.312 146 A C -0.287 177.331 177.584 0.056 0.000 1.245 146 A CA -0.870 51.284 52.037 0.195 0.000 0.755 146 A CB 0.339 19.355 19.000 0.027 0.000 1.132 146 A HN 0.372 nan 8.150 nan 0.000 0.458 147 K N 2.241 122.666 120.400 0.042 0.000 2.379 147 K HA 0.444 4.764 4.320 -0.000 0.000 0.284 147 K C -0.958 175.616 176.600 -0.044 0.000 1.044 147 K CA 0.121 56.410 56.287 0.004 0.000 0.974 147 K CB 0.511 33.015 32.500 0.008 0.000 0.962 147 K HN 0.364 nan 8.250 nan 0.000 0.474 148 V N 4.654 124.530 119.914 -0.062 0.000 2.680 148 V HA 0.281 4.401 4.120 -0.000 0.000 0.309 148 V C -0.676 175.338 176.094 -0.133 0.000 1.052 148 V CA -0.837 61.379 62.300 -0.139 0.000 0.908 148 V CB 1.870 33.578 31.823 -0.192 0.000 1.001 148 V HN 0.831 nan 8.190 nan 0.000 0.431 149 Q N 2.275 121.963 119.800 -0.186 0.000 2.365 149 Q HA 0.434 4.774 4.340 -0.000 0.000 0.269 149 Q C -1.678 174.213 176.000 -0.181 0.000 1.061 149 Q CA -0.465 55.275 55.803 -0.105 0.000 0.816 149 Q CB 2.946 31.660 28.738 -0.041 0.000 1.325 149 Q HN 0.738 nan 8.270 nan 0.000 0.446 150 W N 2.690 124.008 121.300 0.030 0.000 2.288 150 W HA 0.336 4.996 4.660 -0.000 0.000 0.325 150 W C -0.208 176.331 176.519 0.034 0.000 1.019 150 W CA -0.478 56.895 57.345 0.047 0.000 1.403 150 W CB 0.973 30.467 29.460 0.057 0.000 1.226 150 W HN 0.170 nan 8.180 nan 0.000 0.391 151 K N 3.240 123.795 120.400 0.259 0.000 2.264 151 K HA 0.368 4.688 4.320 -0.000 0.000 0.277 151 K C -0.624 176.065 176.600 0.149 0.000 1.067 151 K CA -0.609 55.764 56.287 0.144 0.000 0.900 151 K CB 1.435 33.968 32.500 0.055 0.000 1.124 151 K HN 0.100 nan 8.250 nan 0.000 0.469 152 V N 4.024 123.979 119.914 0.067 0.000 2.364 152 V HA 0.036 4.156 4.120 -0.000 0.000 0.272 152 V C 0.032 175.996 176.094 -0.216 0.000 1.036 152 V CA -0.513 61.746 62.300 -0.068 0.000 0.880 152 V CB 0.937 32.661 31.823 -0.165 0.000 0.991 152 V HN 0.850 nan 8.190 nan 0.000 0.460 153 D N 4.328 124.580 120.400 -0.247 0.000 2.708 153 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 153 D C 0.691 176.929 176.300 -0.104 0.000 1.146 153 D CA 0.917 54.807 54.000 -0.183 0.000 0.662 153 D CB -0.922 39.797 40.800 -0.136 0.000 1.059 153 D HN 0.869 nan 8.370 nan 0.000 0.428 154 N N -2.401 116.252 118.700 -0.077 0.000 2.735 154 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 154 N C -0.185 175.306 175.510 -0.031 0.000 1.083 154 N CA 1.315 54.339 53.050 -0.042 0.000 0.703 154 N CB -1.084 37.378 38.487 -0.041 0.000 1.005 154 N HN 0.572 nan 8.380 nan 0.000 0.550 155 A N 0.329 123.128 122.820 -0.034 0.000 2.287 155 A HA 0.459 4.779 4.320 -0.000 0.000 0.317 155 A C 1.090 178.681 177.584 0.012 0.000 1.220 155 A CA -0.522 51.503 52.037 -0.020 0.000 0.835 155 A CB 0.878 19.849 19.000 -0.049 0.000 1.180 155 A HN 0.249 nan 8.150 nan 0.000 0.500 156 L N 1.876 123.110 121.223 0.018 0.000 2.700 156 L HA -0.020 4.320 4.340 -0.000 0.000 0.240 156 L C 0.830 177.730 176.870 0.051 0.000 1.162 156 L CA 0.955 55.816 54.840 0.034 0.000 0.874 156 L CB -1.022 41.051 42.059 0.023 0.000 1.001 156 L HN 0.798 nan 8.230 nan 0.000 0.447 157 Q N 1.043 120.870 119.800 0.046 0.000 2.436 157 Q HA -0.058 4.281 4.340 -0.000 0.000 0.326 157 Q C 0.268 176.322 176.000 0.089 0.000 1.079 157 Q CA 0.513 56.348 55.803 0.053 0.000 1.049 157 Q CB 0.199 28.957 28.738 0.034 0.000 1.047 157 Q HN 0.411 nan 8.270 nan 0.000 0.386 158 S N 1.364 117.113 115.700 0.080 0.000 2.745 158 S HA 0.722 5.192 4.470 -0.000 0.000 0.283 158 S C 0.146 174.793 174.600 0.078 0.000 1.170 158 S CA -0.233 58.028 58.200 0.102 0.000 1.119 158 S CB 1.802 65.056 63.200 0.090 0.000 1.035 158 S HN 0.756 nan 8.310 nan 0.000 0.483 159 G N 2.724 111.569 108.800 0.075 0.000 3.311 159 G HA2 0.155 4.115 3.960 -0.000 0.000 0.130 159 G HA3 0.155 4.115 3.960 -0.000 0.000 0.130 159 G C -0.640 174.279 174.900 0.031 0.000 1.323 159 G CA -0.726 44.403 45.100 0.048 0.000 1.262 159 G HN 0.536 nan 8.290 nan 0.000 0.678 160 N N 2.047 120.749 118.700 0.003 0.000 2.598 160 N HA 0.399 5.139 4.740 -0.000 0.000 0.300 160 N C -0.581 174.881 175.510 -0.079 0.000 1.224 160 N CA 0.812 53.843 53.050 -0.032 0.000 1.125 160 N CB 0.155 38.616 38.487 -0.043 0.000 1.468 160 N HN 0.579 nan 8.380 nan 0.000 0.504 161 S N 0.164 115.849 115.700 -0.025 0.000 2.565 161 S HA 0.486 4.956 4.470 -0.000 0.000 0.274 161 S C -1.196 173.445 174.600 0.069 0.000 1.144 161 S CA -1.133 57.062 58.200 -0.008 0.000 0.849 161 S CB 2.033 65.277 63.200 0.073 0.000 1.103 161 S HN 0.263 nan 8.310 nan 0.000 0.455 162 Q N 0.560 120.415 119.800 0.092 0.000 2.275 162 Q HA 0.381 4.721 4.340 -0.000 0.000 0.258 162 Q C -1.019 175.049 176.000 0.114 0.000 0.960 162 Q CA -0.271 55.585 55.803 0.089 0.000 0.801 162 Q CB 2.125 30.892 28.738 0.049 0.000 1.302 162 Q HN 0.790 nan 8.270 nan 0.000 0.433 163 E N 0.537 120.805 120.200 0.113 0.000 2.605 163 E HA 0.449 4.799 4.350 -0.000 0.000 0.255 163 E C -0.550 176.099 176.600 0.083 0.000 1.369 163 E CA -0.306 56.160 56.400 0.109 0.000 1.017 163 E CB 0.926 30.682 29.700 0.093 0.000 1.086 163 E HN 0.301 nan 8.360 nan 0.000 0.605 164 S N 0.324 116.074 115.700 0.083 0.000 2.742 164 S HA 0.113 4.583 4.470 -0.000 0.000 0.159 164 S C -0.906 173.740 174.600 0.076 0.000 0.676 164 S CA -0.517 57.723 58.200 0.067 0.000 0.897 164 S CB -0.432 62.805 63.200 0.062 0.000 1.530 164 S HN 0.268 nan 8.310 nan 0.000 0.465 165 V N 3.297 123.247 119.914 0.060 0.000 3.376 165 V HA 0.520 4.640 4.120 -0.000 0.000 0.303 165 V C 1.126 177.253 176.094 0.056 0.000 1.100 165 V CA 0.220 62.556 62.300 0.060 0.000 1.126 165 V CB 1.141 32.941 31.823 -0.039 0.000 1.085 165 V HN 0.898 nan 8.190 nan 0.000 0.480 166 T N -0.680 113.928 114.554 0.090 0.000 2.887 166 T HA 0.466 4.815 4.350 -0.000 0.000 0.288 166 T C -0.449 174.361 174.700 0.183 0.000 1.021 166 T CA -0.885 61.280 62.100 0.110 0.000 1.000 166 T CB 1.552 70.484 68.868 0.105 0.000 1.034 166 T HN 0.594 nan 8.240 nan 0.000 0.467 167 E N 1.504 121.794 120.200 0.150 0.000 2.492 167 E HA -0.063 4.287 4.350 -0.000 0.000 0.266 167 E C 0.268 177.004 176.600 0.227 0.000 1.047 167 E CA 0.137 56.660 56.400 0.204 0.000 0.968 167 E CB 0.354 30.147 29.700 0.155 0.000 0.960 167 E HN 0.709 nan 8.360 nan 0.000 0.452 168 Q N 1.783 121.737 119.800 0.256 0.000 2.286 168 Q HA -0.051 4.289 4.340 -0.000 0.000 0.290 168 Q C -0.138 175.757 176.000 -0.176 0.000 1.049 168 Q CA 0.683 56.423 55.803 -0.105 0.000 0.923 168 Q CB 0.520 29.203 28.738 -0.092 0.000 1.183 168 Q HN 0.266 nan 8.270 nan 0.000 0.383 169 K N 0.892 121.160 120.400 -0.221 0.000 2.525 169 K HA 0.200 4.520 4.320 -0.000 0.000 0.262 169 K C 0.834 177.287 176.600 -0.245 0.000 1.049 169 K CA 0.692 56.870 56.287 -0.182 0.000 0.961 169 K CB 0.329 32.746 32.500 -0.137 0.000 1.258 169 K HN 0.778 nan 8.250 nan 0.000 0.501 170 S N -0.662 114.923 115.700 -0.192 0.000 2.431 170 S HA 0.076 4.546 4.470 -0.000 0.000 0.210 170 S C 1.451 175.960 174.600 -0.152 0.000 1.013 170 S CA 0.001 58.083 58.200 -0.196 0.000 0.920 170 S CB -0.334 62.782 63.200 -0.140 0.000 0.882 170 S HN 0.382 nan 8.310 nan 0.000 0.567 171 K N 2.359 122.692 120.400 -0.110 0.000 1.965 171 K HA -0.074 4.245 4.320 -0.000 0.000 0.214 171 K C 2.079 178.620 176.600 -0.100 0.000 1.042 171 K CA 2.039 58.273 56.287 -0.089 0.000 0.950 171 K CB -1.193 31.269 32.500 -0.063 0.000 0.733 171 K HN 0.732 nan 8.250 nan 0.000 0.441 172 D N 0.127 120.471 120.400 -0.095 0.000 2.149 172 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 172 D C 0.076 176.288 176.300 -0.146 0.000 0.990 172 D CA 1.403 55.345 54.000 -0.097 0.000 0.839 172 D CB -0.180 40.576 40.800 -0.073 0.000 0.948 172 D HN 0.042 nan 8.370 nan 0.000 0.460 173 S N -0.900 114.687 115.700 -0.188 0.000 3.698 173 S HA -0.170 4.300 4.470 -0.000 0.000 0.338 173 S C 0.213 174.613 174.600 -0.334 0.000 1.089 173 S CA 0.832 58.877 58.200 -0.257 0.000 0.991 173 S CB -2.496 60.566 63.200 -0.230 0.000 0.909 173 S HN 0.885 nan 8.310 nan 0.000 0.485 174 T N -2.009 112.344 114.554 -0.335 0.000 2.807 174 T HA 0.845 5.195 4.350 -0.000 0.000 0.277 174 T C -0.469 173.880 174.700 -0.586 0.000 1.006 174 T CA -0.790 61.066 62.100 -0.407 0.000 1.006 174 T CB 1.115 69.888 68.868 -0.157 0.000 1.274 174 T HN 0.095 nan 8.240 nan 0.000 0.569 175 Y N -0.651 119.447 120.300 -0.335 0.000 2.650 175 Y HA 0.725 5.274 4.550 -0.000 0.000 0.331 175 Y C 0.152 175.833 175.900 -0.365 0.000 1.082 175 Y CA -1.392 56.441 58.100 -0.444 0.000 1.171 175 Y CB 2.179 40.228 38.460 -0.685 0.000 1.326 175 Y HN 0.734 nan 8.280 nan 0.000 0.513 176 S N 1.588 117.380 115.700 0.154 0.000 2.680 176 S HA 0.314 4.783 4.470 -0.000 0.000 0.262 176 S C -1.319 173.532 174.600 0.419 0.000 1.138 176 S CA -0.534 57.930 58.200 0.440 0.000 1.072 176 S CB 0.970 64.312 63.200 0.237 0.000 1.097 176 S HN 0.490 nan 8.310 nan 0.000 0.468 177 L N 2.458 124.031 121.223 0.583 0.000 2.476 177 L HA 0.745 5.085 4.340 -0.000 0.000 0.255 177 L C 0.276 177.250 176.870 0.174 0.000 1.218 177 L CA 0.672 55.686 54.840 0.289 0.000 0.819 177 L CB 1.322 43.488 42.059 0.178 0.000 1.119 177 L HN 0.648 nan 8.230 nan 0.000 0.485 178 S N 1.642 117.425 115.700 0.138 0.000 2.397 178 S HA 0.318 4.788 4.470 -0.000 0.000 0.190 178 S C -0.954 173.743 174.600 0.162 0.000 1.100 178 S CA -0.460 57.826 58.200 0.143 0.000 1.150 178 S CB 0.109 63.384 63.200 0.125 0.000 1.302 178 S HN 0.799 nan 8.310 nan 0.000 0.417 179 S N 2.637 118.457 115.700 0.200 0.000 2.525 179 S HA 0.721 5.191 4.470 -0.000 0.000 0.278 179 S C -0.432 174.467 174.600 0.497 0.000 1.234 179 S CA -0.018 58.379 58.200 0.327 0.000 1.058 179 S CB 0.883 64.254 63.200 0.287 0.000 0.983 179 S HN 0.692 nan 8.310 nan 0.000 0.495 180 T N 5.163 119.939 114.554 0.370 0.000 2.930 180 T HA 0.296 4.646 4.350 -0.000 0.000 0.313 180 T C -0.787 173.827 174.700 -0.143 0.000 1.019 180 T CA -0.398 61.792 62.100 0.150 0.000 1.004 180 T CB 0.706 69.616 68.868 0.069 0.000 0.987 180 T HN 0.571 nan 8.240 nan 0.000 0.456 181 L N 4.278 125.118 121.223 -0.639 0.000 2.295 181 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 181 L C -0.065 176.521 176.870 -0.474 0.000 1.079 181 L CA 0.229 54.574 54.840 -0.824 0.000 0.830 181 L CB 0.421 41.496 42.059 -1.639 0.000 1.200 181 L HN 0.473 nan 8.230 nan 0.000 0.438 182 T N 6.755 121.144 114.554 -0.275 0.000 2.762 182 T HA 0.453 4.803 4.350 -0.000 0.000 0.303 182 T C 0.020 174.633 174.700 -0.145 0.000 0.977 182 T CA -0.191 61.793 62.100 -0.194 0.000 0.961 182 T CB 0.149 68.942 68.868 -0.126 0.000 0.944 182 T HN 0.411 nan 8.240 nan 0.000 0.481 183 L N 2.182 123.320 121.223 -0.141 0.000 2.332 183 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 183 L C 1.400 178.252 176.870 -0.030 0.000 1.016 183 L CA -0.905 53.910 54.840 -0.043 0.000 0.809 183 L CB 1.609 43.694 42.059 0.044 0.000 1.280 183 L HN 0.665 nan 8.230 nan 0.000 0.447 184 S N 0.590 116.302 115.700 0.020 0.000 2.375 184 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 184 S C 0.858 175.483 174.600 0.042 0.000 1.319 184 S CA 0.096 58.306 58.200 0.017 0.000 0.983 184 S CB 0.357 63.574 63.200 0.028 0.000 0.889 184 S HN 0.687 nan 8.310 nan 0.000 0.489 185 K N -0.191 120.239 120.400 0.051 0.000 2.306 185 K HA 0.320 4.640 4.320 -0.000 0.000 0.200 185 K C 2.118 178.780 176.600 0.103 0.000 1.083 185 K CA 0.836 57.170 56.287 0.079 0.000 0.959 185 K CB -0.644 31.881 32.500 0.042 0.000 0.994 185 K HN 0.651 nan 8.250 nan 0.000 0.492 186 A N 1.155 124.011 122.820 0.060 0.000 2.167 186 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 186 A C 1.579 179.176 177.584 0.022 0.000 1.151 186 A CA 1.600 53.658 52.037 0.036 0.000 0.735 186 A CB -0.203 18.806 19.000 0.015 0.000 0.802 186 A HN 0.388 nan 8.150 nan 0.000 0.467 187 D N -2.287 118.149 120.400 0.059 0.000 2.324 187 D HA -0.054 4.586 4.640 -0.000 0.000 0.212 187 D C 1.475 177.859 176.300 0.140 0.000 0.984 187 D CA 0.485 54.514 54.000 0.048 0.000 0.885 187 D CB -0.229 40.632 40.800 0.101 0.000 0.996 187 D HN 0.390 nan 8.370 nan 0.000 0.505 188 Y N 1.473 121.823 120.300 0.083 0.000 2.293 188 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 188 Y C 1.622 177.639 175.900 0.196 0.000 1.137 188 Y CA 1.311 59.506 58.100 0.159 0.000 1.202 188 Y CB 0.236 38.718 38.460 0.037 0.000 0.990 188 Y HN -0.092 nan 8.280 nan 0.000 0.537 189 E N 0.137 120.382 120.200 0.076 0.000 2.481 189 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 189 E C 1.543 178.087 176.600 -0.094 0.000 1.047 189 E CA 0.406 56.794 56.400 -0.019 0.000 0.867 189 E CB 0.051 29.774 29.700 0.038 0.000 0.858 189 E HN 0.486 nan 8.360 nan 0.000 0.513 190 K N 0.362 120.669 120.400 -0.155 0.000 2.379 190 K HA -0.009 4.311 4.320 -0.000 0.000 0.194 190 K C 0.045 176.393 176.600 -0.421 0.000 1.031 190 K CA 0.302 56.412 56.287 -0.296 0.000 1.037 190 K CB 0.394 32.665 32.500 -0.381 0.000 0.824 190 K HN 0.006 nan 8.250 nan 0.000 0.516 191 H N 0.292 119.294 119.070 -0.113 0.000 2.524 191 H HA 0.127 4.683 4.556 -0.000 0.000 0.353 191 H C 0.115 175.143 175.328 -0.500 0.000 1.136 191 H CA -0.437 55.447 56.048 -0.273 0.000 1.193 191 H CB 2.252 31.861 29.762 -0.254 0.000 1.558 191 H HN -0.043 nan 8.280 nan 0.000 0.515 192 K N 2.039 122.223 120.400 -0.359 0.000 2.057 192 K HA 0.070 4.390 4.320 -0.000 0.000 0.209 192 K C 0.317 176.537 176.600 -0.634 0.000 1.028 192 K CA 0.372 56.419 56.287 -0.399 0.000 0.950 192 K CB 0.293 32.651 32.500 -0.237 0.000 0.784 192 K HN 0.219 nan 8.250 nan 0.000 0.448 193 V N 1.505 121.071 119.914 -0.580 0.000 2.509 193 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 193 V C -1.607 174.058 176.094 -0.714 0.000 1.047 193 V CA -0.611 61.360 62.300 -0.548 0.000 0.952 193 V CB 0.844 32.504 31.823 -0.271 0.000 0.988 193 V HN 0.259 nan 8.190 nan 0.000 0.469 194 Y N 5.526 125.647 120.300 -0.298 0.000 2.426 194 Y HA 0.739 5.289 4.550 -0.000 0.000 0.325 194 Y C 0.439 176.439 175.900 0.166 0.000 0.989 194 Y CA -0.253 57.806 58.100 -0.069 0.000 1.284 194 Y CB 1.431 39.819 38.460 -0.119 0.000 1.104 194 Y HN 0.842 nan 8.280 nan 0.000 0.481 195 A N 1.276 124.269 122.820 0.289 0.000 2.281 195 A HA 0.753 5.073 4.320 -0.000 0.000 0.329 195 A C -0.794 176.855 177.584 0.108 0.000 1.122 195 A CA -0.615 51.533 52.037 0.186 0.000 0.850 195 A CB 1.055 20.089 19.000 0.057 0.000 1.207 195 A HN 0.812 nan 8.150 nan 0.000 0.495 196 c N 1.405 119.920 118.600 -0.142 0.000 2.660 196 c HA 0.604 5.174 4.570 -0.000 0.000 0.336 196 c C -0.523 173.365 174.090 -0.335 0.000 1.058 196 c CA -0.458 55.559 56.329 -0.520 0.000 1.368 196 c CB -0.432 41.598 42.510 -0.800 0.000 1.884 196 c HN 0.947 nan 8.230 nan 0.000 0.454 197 E N 3.533 123.570 120.200 -0.272 0.000 2.223 197 E HA 0.506 4.856 4.350 -0.000 0.000 0.282 197 E C -0.827 175.655 176.600 -0.196 0.000 1.046 197 E CA -0.033 56.258 56.400 -0.181 0.000 0.857 197 E CB 0.959 30.591 29.700 -0.113 0.000 1.055 197 E HN 0.542 nan 8.360 nan 0.000 0.409 198 V N 5.242 125.055 119.914 -0.168 0.000 2.334 198 V HA 0.296 4.416 4.120 -0.000 0.000 0.281 198 V C -0.196 175.843 176.094 -0.092 0.000 1.016 198 V CA -0.669 61.536 62.300 -0.159 0.000 0.832 198 V CB 1.632 33.335 31.823 -0.199 0.000 0.999 198 V HN 0.747 nan 8.190 nan 0.000 0.439 199 T N 4.931 119.451 114.554 -0.057 0.000 3.262 199 T HA 0.299 4.649 4.350 -0.000 0.000 0.374 199 T C -0.181 174.548 174.700 0.047 0.000 1.504 199 T CA -0.091 62.001 62.100 -0.013 0.000 1.158 199 T CB -0.491 68.366 68.868 -0.018 0.000 1.157 199 T HN 0.712 nan 8.240 nan 0.000 0.644 200 H N 1.613 120.644 119.070 -0.064 0.000 2.496 200 H HA 0.236 4.792 4.556 -0.000 0.000 0.342 200 H C 1.124 176.459 175.328 0.011 0.000 1.170 200 H CA -0.607 55.425 56.048 -0.027 0.000 1.274 200 H CB 1.360 31.090 29.762 -0.054 0.000 1.538 200 H HN 0.478 nan 8.280 nan 0.000 0.542 201 Q N 2.277 121.701 119.800 -0.626 0.000 2.224 201 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 201 Q C 1.377 177.157 176.000 -0.366 0.000 0.970 201 Q CA 1.407 56.953 55.803 -0.429 0.000 0.865 201 Q CB -0.141 28.380 28.738 -0.361 0.000 0.922 201 Q HN 0.889 nan 8.270 nan 0.000 0.445 202 G N 0.282 108.752 108.800 -0.550 0.000 2.985 202 G HA2 0.174 4.133 3.960 -0.000 0.000 0.209 202 G HA3 0.174 4.133 3.960 -0.000 0.000 0.209 202 G C 0.129 175.066 174.900 0.062 0.000 1.165 202 G CA -0.308 44.757 45.100 -0.058 0.000 0.776 202 G HN 0.147 nan 8.290 nan 0.000 0.541 203 L N 1.096 122.340 121.223 0.036 0.000 2.264 203 L HA 0.218 4.558 4.340 -0.000 0.000 0.289 203 L C 1.419 178.291 176.870 0.004 0.000 1.044 203 L CA -0.606 54.259 54.840 0.042 0.000 0.807 203 L CB 1.849 43.936 42.059 0.047 0.000 1.192 203 L HN 0.006 nan 8.230 nan 0.000 0.425 204 S N 0.882 116.584 115.700 0.004 0.000 2.420 204 S HA -0.090 4.380 4.470 -0.000 0.000 0.237 204 S C 0.529 175.124 174.600 -0.010 0.000 1.023 204 S CA 0.886 59.084 58.200 -0.004 0.000 0.991 204 S CB -0.034 63.165 63.200 -0.002 0.000 0.792 204 S HN 0.713 nan 8.310 nan 0.000 0.488 205 S N -0.576 115.117 115.700 -0.012 0.000 2.595 205 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 205 S C -3.022 171.564 174.600 -0.023 0.000 1.145 205 S CA -1.242 56.947 58.200 -0.017 0.000 0.825 205 S CB 1.053 64.242 63.200 -0.018 0.000 1.107 205 S HN -0.120 nan 8.310 nan 0.000 0.461 206 P HA 0.106 nan 4.420 nan 0.000 0.263 206 P C -1.311 175.959 177.300 -0.049 0.000 1.175 206 P CA 0.001 63.077 63.100 -0.039 0.000 0.761 206 P CB 0.244 31.921 31.700 -0.038 0.000 0.794 207 V N 4.099 123.972 119.914 -0.067 0.000 2.305 207 V HA 0.169 4.289 4.120 -0.000 0.000 0.275 207 V C 0.177 176.211 176.094 -0.100 0.000 1.020 207 V CA -0.289 61.962 62.300 -0.081 0.000 0.811 207 V CB 1.204 32.972 31.823 -0.091 0.000 1.031 207 V HN 0.454 nan 8.190 nan 0.000 0.439 208 T N 5.806 120.310 114.554 -0.084 0.000 2.727 208 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 208 T C 0.012 174.668 174.700 -0.074 0.000 0.942 208 T CA -0.430 61.620 62.100 -0.084 0.000 0.997 208 T CB 0.275 69.108 68.868 -0.058 0.000 0.917 208 T HN 0.316 nan 8.240 nan 0.000 0.487 209 K N 3.392 123.740 120.400 -0.086 0.000 2.425 209 K HA 0.474 4.794 4.320 -0.000 0.000 0.259 209 K C 0.095 176.712 176.600 0.029 0.000 0.978 209 K CA -0.456 55.796 56.287 -0.060 0.000 0.883 209 K CB 1.602 34.028 32.500 -0.124 0.000 1.110 209 K HN 0.740 nan 8.250 nan 0.000 0.436 210 S N 1.719 117.475 115.700 0.094 0.000 2.837 210 S HA 0.869 5.339 4.470 -0.000 0.000 0.314 210 S C -0.444 174.373 174.600 0.362 0.000 1.098 210 S CA -0.701 57.642 58.200 0.237 0.000 0.903 210 S CB 1.054 64.325 63.200 0.119 0.000 1.310 210 S HN 0.443 nan 8.310 nan 0.000 0.581 211 F N -1.557 118.463 119.950 0.118 0.000 2.725 211 F HA 0.625 5.152 4.527 -0.000 0.000 0.309 211 F C -1.814 174.060 175.800 0.123 0.000 1.132 211 F CA -1.126 56.942 58.000 0.113 0.000 0.957 211 F CB 0.575 39.662 39.000 0.145 0.000 1.286 211 F HN 0.500 nan 8.300 nan 0.000 0.440 212 N N 1.629 120.319 118.700 -0.017 0.000 2.443 212 N HA 0.330 5.070 4.740 -0.000 0.000 0.295 212 N C -0.744 174.762 175.510 -0.007 0.000 1.076 212 N CA -0.803 52.160 53.050 -0.145 0.000 0.919 212 N CB 2.080 40.530 38.487 -0.063 0.000 1.176 212 N HN 0.636 nan 8.380 nan 0.000 0.487 213 R N 1.193 121.640 120.500 -0.089 0.000 2.633 213 R HA 0.144 4.484 4.340 -0.000 0.000 0.357 213 R C 0.731 177.101 176.300 0.117 0.000 0.923 213 R CA 0.688 56.828 56.100 0.066 0.000 1.046 213 R CB -0.764 29.497 30.300 -0.065 0.000 0.924 213 R HN 0.875 nan 8.270 nan 0.000 0.413 214 G N 0.000 108.925 108.800 0.209 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 214 G CA 0.000 45.192 45.100 0.153 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925