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 1qcz_1_A DATA FIRST_RESID 7 DATA SEQUENCE PARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR GAA 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.302 177.300 0.003 0.000 1.155 7 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 7 P CB 0.000 nan 31.700 nan 0.000 0.726 8 A N 1.666 124.504 122.820 0.030 0.000 2.438 8 A HA 0.482 4.800 4.320 -0.005 0.000 0.280 8 A C 1.177 178.853 177.584 0.153 0.000 1.160 8 A CA 0.231 52.325 52.037 0.095 0.000 0.821 8 A CB -0.062 19.049 19.000 0.185 0.000 1.101 8 A HN 0.653 nan 8.150 nan 0.000 0.515 9 R N 1.736 122.291 120.500 0.092 0.000 2.317 9 R HA 0.198 4.535 4.340 -0.005 0.000 0.208 9 R C 0.011 176.401 176.300 0.151 0.000 0.914 9 R CA 0.310 56.477 56.100 0.112 0.000 1.060 9 R CB 0.461 30.781 30.300 0.033 0.000 1.015 9 R HN 0.494 nan 8.270 nan 0.000 0.498 10 V N 0.097 120.062 119.914 0.086 0.000 2.841 10 V HA 0.754 4.872 4.120 -0.005 0.000 0.310 10 V C -1.634 174.415 176.094 -0.076 0.000 1.090 10 V CA -0.815 61.478 62.300 -0.012 0.000 0.930 10 V CB 1.908 33.635 31.823 -0.161 0.000 1.014 10 V HN 0.080 nan 8.190 nan 0.000 0.425 11 A N 7.005 129.705 122.820 -0.201 0.000 2.343 11 A HA 0.860 5.177 4.320 -0.005 0.000 0.316 11 A C -0.877 176.717 177.584 0.017 0.000 1.104 11 A CA -0.610 51.300 52.037 -0.212 0.000 0.768 11 A CB 1.067 19.704 19.000 -0.604 0.000 1.213 11 A HN 0.826 nan 8.150 nan 0.000 0.456 12 I N 3.748 124.361 120.570 0.072 0.000 2.330 12 I HA 0.448 4.615 4.170 -0.005 0.000 0.289 12 I C 0.073 176.182 176.117 -0.013 0.000 1.001 12 I CA -0.637 60.719 61.300 0.093 0.000 1.193 12 I CB 1.375 39.494 38.000 0.198 0.000 1.345 12 I HN 0.571 nan 8.210 nan 0.000 0.461 16 S N -0.161 115.541 115.700 0.004 0.000 2.607 16 S HA 0.507 4.974 4.470 -0.005 0.000 0.273 16 S C 0.793 175.410 174.600 0.028 0.000 1.148 16 S CA 0.210 58.416 58.200 0.010 0.000 0.833 16 S CB 1.913 65.124 63.200 0.018 0.000 1.130 16 S HN 0.481 nan 8.310 nan 0.000 0.470 17 K N 0.482 120.894 120.400 0.019 0.000 2.211 17 K HA -0.066 4.251 4.320 -0.005 0.000 0.203 17 K C 1.778 178.437 176.600 0.098 0.000 1.050 17 K CA 1.732 58.040 56.287 0.035 0.000 0.945 17 K CB -0.567 31.930 32.500 -0.005 0.000 0.732 17 K HN 0.632 nan 8.250 nan 0.000 0.451 18 S N 1.060 116.804 115.700 0.073 0.000 2.474 18 S HA -0.114 4.353 4.470 -0.005 0.000 0.235 18 S C 1.206 175.864 174.600 0.096 0.000 0.997 18 S CA 1.009 59.257 58.200 0.080 0.000 0.949 18 S CB -0.164 63.065 63.200 0.048 0.000 0.766 18 S HN 0.237 nan 8.310 nan 0.000 0.517 19 D N 0.592 121.053 120.400 0.103 0.000 2.312 19 D HA -0.040 4.598 4.640 -0.005 0.000 0.211 19 D C 1.267 177.657 176.300 0.149 0.000 0.964 19 D CA 0.376 54.435 54.000 0.099 0.000 0.877 19 D CB -0.421 40.427 40.800 0.081 0.000 0.924 19 D HN 0.628 nan 8.370 nan 0.000 0.515 20 W N 1.771 123.063 121.300 -0.014 0.000 2.350 20 W HA -0.202 4.455 4.660 -0.004 0.000 0.289 20 W C 1.849 178.362 176.519 -0.011 0.000 1.215 20 W CA 1.262 58.593 57.345 -0.023 0.000 1.236 20 W CB 0.150 29.589 29.460 -0.036 0.000 1.130 20 W HN -0.030 nan 8.180 nan 0.000 0.541 21 A N 0.472 123.279 122.820 -0.020 0.000 2.024 21 A HA -0.102 4.215 4.320 -0.005 0.000 0.220 21 A C 1.246 178.804 177.584 -0.044 0.000 1.164 21 A CA 1.753 53.742 52.037 -0.080 0.000 0.643 21 A CB -0.851 18.162 19.000 0.021 0.000 0.806 21 A HN 0.181 nan 8.150 nan 0.000 0.451 25 F N 2.175 121.853 119.950 -0.453 0.000 2.502 25 F HA 0.244 4.767 4.527 -0.007 0.000 0.298 25 F C 2.379 177.982 175.800 -0.328 0.000 1.111 25 F CA 1.210 59.023 58.000 -0.312 0.000 1.445 25 F CB 0.195 39.053 39.000 -0.237 0.000 1.081 25 F HN 0.395 nan 8.300 nan 0.000 0.558 26 A N -0.019 122.662 122.820 -0.231 0.000 1.898 26 A HA 0.102 4.419 4.320 -0.005 0.000 0.214 26 A C 2.382 179.643 177.584 -0.539 0.000 1.183 26 A CA 1.175 52.990 52.037 -0.370 0.000 0.622 26 A CB -1.103 17.741 19.000 -0.259 0.000 0.824 26 A HN 0.241 nan 8.150 nan 0.000 0.444 27 A N -0.124 122.502 122.820 -0.323 0.000 1.972 27 A HA -0.179 4.138 4.320 -0.005 0.000 0.219 27 A C 1.985 179.452 177.584 -0.195 0.000 1.169 27 A CA 1.784 53.698 52.037 -0.205 0.000 0.635 27 A CB -0.521 18.590 19.000 0.185 0.000 0.810 27 A HN 0.679 nan 8.150 nan 0.000 0.446 28 E N -0.176 119.883 120.200 -0.236 0.000 2.077 28 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 28 E C 1.765 178.252 176.600 -0.190 0.000 0.989 28 E CA 1.296 57.593 56.400 -0.172 0.000 0.800 28 E CB -0.141 29.447 29.700 -0.188 0.000 0.746 28 E HN 0.501 nan 8.360 nan 0.000 0.452 29 I N 0.562 120.930 120.570 -0.336 0.000 2.226 29 I HA -0.257 3.910 4.170 -0.005 0.000 0.245 29 I C 2.178 178.117 176.117 -0.297 0.000 1.100 29 I CA 1.409 62.446 61.300 -0.438 0.000 1.374 29 I CB -1.166 36.468 38.000 -0.611 0.000 1.057 29 I HN 0.227 nan 8.210 nan 0.000 0.413 30 F N 1.198 121.006 119.950 -0.238 0.000 2.234 30 F HA -0.166 4.359 4.527 -0.003 0.000 0.299 30 F C 2.512 178.281 175.800 -0.052 0.000 1.087 30 F CA 0.524 58.412 58.000 -0.188 0.000 1.340 30 F CB -0.171 38.588 39.000 -0.401 0.000 1.031 30 F HN 0.156 nan 8.300 nan 0.000 0.500 31 E N 0.821 121.110 120.200 0.148 0.000 2.072 31 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 31 E C 2.181 178.825 176.600 0.073 0.000 0.985 31 E CA 1.195 57.679 56.400 0.139 0.000 0.801 31 E CB -0.152 29.613 29.700 0.108 0.000 0.750 31 E HN 0.431 nan 8.360 nan 0.000 0.452 32 I N 0.901 121.476 120.570 0.009 0.000 2.226 32 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 32 I C 2.024 178.136 176.117 -0.007 0.000 1.100 32 I CA 1.114 62.409 61.300 -0.010 0.000 1.374 32 I CB -0.086 37.854 38.000 -0.100 0.000 1.057 32 I HN 0.110 nan 8.210 nan 0.000 0.413 33 L N 0.188 121.393 121.223 -0.030 0.000 2.591 33 L HA 0.078 4.415 4.340 -0.005 0.000 0.228 33 L C 0.447 177.353 176.870 0.060 0.000 1.133 33 L CA -0.010 54.833 54.840 0.004 0.000 0.880 33 L CB -0.453 41.595 42.059 -0.018 0.000 1.033 33 L HN 0.378 nan 8.230 nan 0.000 0.450 34 N N 0.906 119.656 118.700 0.082 0.000 2.708 34 N HA -0.170 4.568 4.740 -0.005 0.000 0.255 34 N C -1.120 174.437 175.510 0.077 0.000 1.046 34 N CA 0.263 53.363 53.050 0.084 0.000 0.715 34 N CB -1.069 37.456 38.487 0.063 0.000 0.895 34 N HN 0.010 nan 8.380 nan 0.000 0.545 35 V N 2.071 122.045 119.914 0.100 0.000 2.378 35 V HA 0.454 4.571 4.120 -0.005 0.000 0.288 35 V C -1.879 174.230 176.094 0.025 0.000 1.016 35 V CA -1.440 60.859 62.300 -0.003 0.000 0.840 35 V CB 1.811 33.550 31.823 -0.141 0.000 0.994 35 V HN 0.171 nan 8.190 nan 0.000 0.431 36 P HA 0.198 nan 4.420 nan 0.000 0.268 36 P C -0.754 176.551 177.300 0.009 0.000 1.204 36 P CA 0.416 63.522 63.100 0.010 0.000 0.768 36 P CB 0.219 31.916 31.700 -0.005 0.000 0.842 37 H N 0.400 119.438 119.070 -0.054 0.000 3.037 37 H HA 0.459 5.012 4.556 -0.005 0.000 0.355 37 H C -1.538 173.857 175.328 0.112 0.000 1.263 37 H CA -0.835 55.191 56.048 -0.037 0.000 1.129 37 H CB 1.102 30.790 29.762 -0.123 0.000 1.861 37 H HN 0.435 nan 8.280 nan 0.000 0.546 38 H N 0.986 120.108 119.070 0.087 0.000 2.472 38 H HA 0.617 5.171 4.556 -0.004 0.000 0.338 38 H C -1.287 174.092 175.328 0.085 0.000 1.133 38 H CA -0.484 55.599 56.048 0.058 0.000 1.216 38 H CB 1.426 31.262 29.762 0.123 0.000 1.497 38 H HN 0.463 nan 8.280 nan 0.000 0.500 39 V N 4.597 124.216 119.914 -0.492 0.000 2.638 39 V HA 0.407 4.524 4.120 -0.005 0.000 0.306 39 V C -0.524 175.219 176.094 -0.585 0.000 1.052 39 V CA -0.757 61.332 62.300 -0.352 0.000 0.885 39 V CB 1.593 33.311 31.823 -0.176 0.000 0.999 39 V HN 0.917 nan 8.190 nan 0.000 0.424 40 E N 2.515 122.473 120.200 -0.404 0.000 2.380 40 E HA 0.551 4.898 4.350 -0.005 0.000 0.281 40 E C -2.019 174.441 176.600 -0.234 0.000 0.999 40 E CA -0.594 55.611 56.400 -0.325 0.000 0.800 40 E CB 2.569 32.100 29.700 -0.281 0.000 1.228 40 E HN 0.401 nan 8.360 nan 0.000 0.436 41 V N 3.339 123.146 119.914 -0.177 0.000 2.385 41 V HA 0.348 4.466 4.120 -0.005 0.000 0.269 41 V C -0.499 175.517 176.094 -0.130 0.000 1.043 41 V CA -0.392 61.829 62.300 -0.130 0.000 0.906 41 V CB 1.076 32.842 31.823 -0.095 0.000 0.995 41 V HN 0.426 nan 8.190 nan 0.000 0.467 42 V N 4.285 124.110 119.914 -0.149 0.000 2.447 42 V HA 0.375 4.492 4.120 -0.005 0.000 0.292 42 V C 0.044 176.085 176.094 -0.088 0.000 1.021 42 V CA -0.314 61.905 62.300 -0.135 0.000 0.850 42 V CB 1.905 33.576 31.823 -0.253 0.000 1.005 42 V HN 0.810 nan 8.190 nan 0.000 0.426 43 S N 3.479 119.145 115.700 -0.056 0.000 2.457 43 S HA 0.603 5.070 4.470 -0.005 0.000 0.289 43 S C 1.248 175.804 174.600 -0.073 0.000 1.163 43 S CA 0.168 58.334 58.200 -0.058 0.000 1.078 43 S CB 1.631 64.814 63.200 -0.028 0.000 0.987 43 S HN 0.969 nan 8.310 nan 0.000 0.482 44 A N 4.067 126.791 122.820 -0.160 0.000 1.969 44 A HA -0.019 4.299 4.320 -0.005 0.000 0.218 44 A C 1.482 178.936 177.584 -0.215 0.000 1.169 44 A CA 1.530 53.439 52.037 -0.212 0.000 0.635 44 A CB -0.754 18.040 19.000 -0.344 0.000 0.810 44 A HN 1.012 nan 8.150 nan 0.000 0.445 45 H N -1.990 117.085 119.070 0.009 0.000 2.516 45 H HA 0.197 4.750 4.556 -0.006 0.000 0.284 45 H C 2.175 177.495 175.328 -0.013 0.000 0.999 45 H CA 0.552 56.596 56.048 -0.007 0.000 1.303 45 H CB 0.288 30.031 29.762 -0.033 0.000 1.452 45 H HN 0.342 nan 8.280 nan 0.000 0.530 46 R N 0.334 120.881 120.500 0.079 0.000 2.237 46 R HA 0.059 4.397 4.340 -0.005 0.000 0.195 46 R C 0.377 176.686 176.300 0.016 0.000 0.956 46 R CA 1.314 57.438 56.100 0.040 0.000 1.029 46 R CB 0.657 30.974 30.300 0.028 0.000 0.972 46 R HN 0.183 nan 8.270 nan 0.000 0.493 47 T N -1.833 112.724 114.554 0.005 0.000 3.732 47 T HA 0.244 4.591 4.350 -0.005 0.000 0.234 47 T C -2.121 172.578 174.700 -0.002 0.000 1.146 47 T CA -1.510 60.591 62.100 0.002 0.000 1.454 47 T CB 1.194 70.065 68.868 0.004 0.000 0.910 47 T HN -0.140 nan 8.240 nan 0.000 0.640 48 P HA -0.095 nan 4.420 nan 0.000 0.216 48 P C 0.797 178.026 177.300 -0.118 0.000 1.150 48 P CA 1.137 64.191 63.100 -0.078 0.000 0.837 48 P CB 0.301 31.933 31.700 -0.114 0.000 0.786 49 D N 0.160 120.511 120.400 -0.082 0.000 2.144 49 D HA -0.128 4.509 4.640 -0.005 0.000 0.200 49 D C 2.038 178.389 176.300 0.084 0.000 0.978 49 D CA 1.047 55.024 54.000 -0.037 0.000 0.833 49 D CB -0.331 40.456 40.800 -0.021 0.000 0.961 49 D HN 0.289 nan 8.370 nan 0.000 0.470 50 K N 0.820 121.269 120.400 0.081 0.000 2.097 50 K HA -0.085 4.232 4.320 -0.005 0.000 0.205 50 K C 2.282 179.006 176.600 0.207 0.000 1.050 50 K CA 0.408 56.771 56.287 0.127 0.000 0.938 50 K CB -0.128 32.421 32.500 0.082 0.000 0.718 50 K HN 0.065 nan 8.250 nan 0.000 0.442 51 L N 0.314 121.654 121.223 0.196 0.000 2.012 51 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 51 L C 2.030 179.164 176.870 0.440 0.000 1.073 51 L CA 1.365 56.377 54.840 0.286 0.000 0.748 51 L CB -0.290 41.913 42.059 0.241 0.000 0.891 51 L HN 0.128 nan 8.230 nan 0.000 0.431 52 F N 0.345 120.360 119.950 0.110 0.000 2.102 52 F HA -0.223 4.301 4.527 -0.005 0.000 0.298 52 F C 3.057 178.912 175.800 0.091 0.000 1.105 52 F CA 1.344 59.398 58.000 0.090 0.000 1.239 52 F CB -1.276 37.760 39.000 0.061 0.000 0.991 52 F HN 0.326 nan 8.300 nan 0.000 0.474 53 S N -0.224 115.649 115.700 0.289 0.000 2.383 53 S HA -0.252 4.215 4.470 -0.005 0.000 0.227 53 S C 2.054 176.752 174.600 0.162 0.000 1.026 53 S CA 0.979 59.286 58.200 0.179 0.000 0.981 53 S CB -1.551 61.741 63.200 0.153 0.000 0.818 53 S HN 0.327 nan 8.310 nan 0.000 0.472 54 F N 3.152 123.168 119.950 0.111 0.000 2.102 54 F HA 0.077 4.602 4.527 -0.004 0.000 0.298 54 F C 2.528 178.390 175.800 0.102 0.000 1.105 54 F CA 1.096 59.164 58.000 0.113 0.000 1.239 54 F CB -0.952 38.120 39.000 0.121 0.000 0.991 54 F HN 0.285 nan 8.300 nan 0.000 0.474 55 A N 0.103 122.948 122.820 0.041 0.000 1.898 55 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 55 A C 2.104 179.602 177.584 -0.144 0.000 1.181 55 A CA 1.780 53.765 52.037 -0.086 0.000 0.620 55 A CB -0.934 18.082 19.000 0.026 0.000 0.819 55 A HN 0.571 nan 8.150 nan 0.000 0.442 56 E N 0.222 120.365 120.200 -0.095 0.000 2.110 56 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 56 E C 1.991 178.527 176.600 -0.107 0.000 0.988 56 E CA 1.477 57.822 56.400 -0.092 0.000 0.804 56 E CB -0.135 29.537 29.700 -0.047 0.000 0.745 56 E HN 0.774 nan 8.360 nan 0.000 0.458 57 S N -0.329 115.292 115.700 -0.132 0.000 2.556 57 S HA 0.313 4.780 4.470 -0.005 0.000 0.216 57 S C 1.852 176.316 174.600 -0.227 0.000 0.970 57 S CA 0.186 58.296 58.200 -0.151 0.000 0.912 57 S CB 0.686 63.818 63.200 -0.113 0.000 0.790 57 S HN 0.240 nan 8.310 nan 0.000 0.504 58 A N 2.734 125.390 122.820 -0.273 0.000 1.892 58 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 58 A C 2.183 179.656 177.584 -0.185 0.000 1.188 58 A CA 1.752 53.652 52.037 -0.228 0.000 0.631 58 A CB -0.713 18.161 19.000 -0.209 0.000 0.822 58 A HN 0.633 nan 8.150 nan 0.000 0.447 59 E N -0.499 119.616 120.200 -0.141 0.000 2.051 59 E HA -0.217 4.130 4.350 -0.005 0.000 0.192 59 E C 1.992 178.495 176.600 -0.161 0.000 0.991 59 E CA 1.503 57.832 56.400 -0.119 0.000 0.799 59 E CB -0.226 29.422 29.700 -0.087 0.000 0.748 59 E HN 0.738 nan 8.360 nan 0.000 0.449 60 E N 0.827 120.927 120.200 -0.168 0.000 2.150 60 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 60 E C 1.271 177.732 176.600 -0.232 0.000 0.985 60 E CA 0.812 57.113 56.400 -0.165 0.000 0.814 60 E CB -0.166 29.454 29.700 -0.133 0.000 0.752 60 E HN 0.262 nan 8.360 nan 0.000 0.466 61 N N -0.560 117.930 118.700 -0.350 0.000 2.521 61 N HA 0.030 4.768 4.740 -0.005 0.000 0.188 61 N C 0.650 175.769 175.510 -0.652 0.000 1.146 61 N CA 0.297 53.029 53.050 -0.529 0.000 0.893 61 N CB 0.451 38.495 38.487 -0.739 0.000 0.975 61 N HN 0.278 nan 8.380 nan 0.000 0.451 62 G N 0.226 108.758 108.800 -0.447 0.000 2.157 62 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.248 62 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.248 62 G C -0.240 174.541 174.900 -0.199 0.000 0.979 62 G CA -0.368 44.553 45.100 -0.299 0.000 0.650 62 G HN 0.412 nan 8.290 nan 0.000 0.529 63 Y N 0.651 120.910 120.300 -0.070 0.000 2.442 63 Y HA 0.383 4.931 4.550 -0.004 0.000 0.330 63 Y C 1.775 177.655 175.900 -0.034 0.000 1.129 63 Y CA 0.043 58.118 58.100 -0.040 0.000 1.365 63 Y CB 0.708 39.147 38.460 -0.036 0.000 1.233 63 Y HN 0.200 nan 8.280 nan 0.000 0.529 64 Q N 1.663 121.558 119.800 0.157 0.000 2.316 64 Q HA 0.225 4.563 4.340 -0.005 0.000 0.235 64 Q C -0.769 175.284 176.000 0.088 0.000 0.863 64 Q CA 0.178 56.031 55.803 0.083 0.000 0.939 64 Q CB 1.226 29.996 28.738 0.052 0.000 1.108 64 Q HN 0.428 nan 8.270 nan 0.000 0.522 65 V N 1.108 121.085 119.914 0.106 0.000 2.851 65 V HA 0.441 4.558 4.120 -0.005 0.000 0.307 65 V C -1.043 175.106 176.094 0.092 0.000 1.129 65 V CA -0.686 61.670 62.300 0.094 0.000 0.932 65 V CB 2.479 34.360 31.823 0.097 0.000 1.024 65 V HN 0.076 nan 8.190 nan 0.000 0.426 66 I N 4.614 125.242 120.570 0.097 0.000 2.436 66 I HA 0.527 4.694 4.170 -0.005 0.000 0.289 66 I C -0.858 175.322 176.117 0.105 0.000 1.010 66 I CA -0.416 60.948 61.300 0.106 0.000 1.098 66 I CB 2.027 40.124 38.000 0.161 0.000 1.266 66 I HN 0.435 nan 8.210 nan 0.000 0.434 67 I N 5.820 126.452 120.570 0.102 0.000 2.330 67 I HA 0.567 4.734 4.170 -0.005 0.000 0.289 67 I C 0.046 176.201 176.117 0.064 0.000 1.001 67 I CA -0.322 61.029 61.300 0.085 0.000 1.193 67 I CB 1.583 39.642 38.000 0.097 0.000 1.345 67 I HN 0.595 nan 8.210 nan 0.000 0.461 68 A N 4.968 127.820 122.820 0.053 0.000 2.330 68 A HA 0.840 5.157 4.320 -0.005 0.000 0.313 68 A C -0.151 177.451 177.584 0.030 0.000 1.124 68 A CA -0.511 51.546 52.037 0.035 0.000 0.774 68 A CB 1.332 20.358 19.000 0.044 0.000 1.198 68 A HN 0.778 nan 8.150 nan 0.000 0.465 69 G N 0.346 109.160 108.800 0.022 0.000 2.452 69 G HA2 0.832 4.789 3.960 -0.005 0.000 0.324 69 G HA3 0.832 4.789 3.960 -0.005 0.000 0.324 69 G C -0.506 174.407 174.900 0.020 0.000 1.214 69 G CA 0.015 45.130 45.100 0.023 0.000 0.947 69 G HN 1.845 nan 8.290 nan 0.000 0.478 70 A N 0.311 123.144 122.820 0.022 0.000 2.608 70 A HA 0.925 5.243 4.320 -0.005 0.000 0.292 70 A C -0.223 177.375 177.584 0.023 0.000 1.066 70 A CA -0.048 52.001 52.037 0.020 0.000 0.676 70 A CB 1.378 20.389 19.000 0.018 0.000 1.277 70 A HN 1.804 nan 8.150 nan 0.000 0.413 71 G N -0.921 107.891 108.800 0.019 0.000 2.537 71 G HA2 0.810 4.768 3.960 -0.005 0.000 0.308 71 G HA3 0.810 4.768 3.960 -0.005 0.000 0.308 71 G C 0.662 175.572 174.900 0.016 0.000 1.237 71 G CA 0.300 45.409 45.100 0.015 0.000 0.968 71 G HN 2.467 nan 8.290 nan 0.000 0.481 72 G N 0.036 108.842 108.800 0.009 0.000 2.536 72 G HA2 0.207 4.164 3.960 -0.005 0.000 0.280 72 G HA3 0.207 4.164 3.960 -0.005 0.000 0.280 72 G C 0.889 175.805 174.900 0.026 0.000 1.152 72 G CA 0.617 45.721 45.100 0.007 0.000 0.970 72 G HN 2.133 nan 8.290 nan 0.000 0.549 73 A N 0.822 123.643 122.820 0.002 0.000 2.990 73 A HA 0.717 5.034 4.320 -0.005 0.000 0.282 73 A C 0.898 178.474 177.584 -0.012 0.000 1.688 73 A CA 1.386 53.425 52.037 0.002 0.000 1.391 73 A CB -0.764 18.154 19.000 -0.136 0.000 1.112 73 A HN 2.328 nan 8.150 nan 0.000 0.588 74 A N 1.863 124.756 122.820 0.122 0.000 2.797 74 A HA 0.316 4.633 4.320 -0.005 0.000 0.296 74 A C 0.669 178.411 177.584 0.265 0.000 1.580 74 A CA -0.134 51.981 52.037 0.129 0.000 1.277 74 A CB -0.845 18.212 19.000 0.094 0.000 1.101 74 A HN 0.909 nan 8.150 nan 0.000 0.562 75 H N 1.668 120.768 119.070 0.049 0.000 2.562 75 H HA -0.023 4.530 4.556 -0.004 0.000 0.267 75 H C 1.801 177.120 175.328 -0.016 0.000 0.959 75 H CA 0.358 56.422 56.048 0.026 0.000 1.204 75 H CB 0.345 30.132 29.762 0.042 0.000 1.430 75 H HN 0.649 nan 8.280 nan 0.000 0.545 76 L N 2.407 123.669 121.223 0.064 0.000 1.978 76 L HA -0.123 4.214 4.340 -0.005 0.000 0.218 76 L C -0.904 176.006 176.870 0.067 0.000 1.075 76 L CA 1.953 56.812 54.840 0.032 0.000 0.767 76 L CB -0.975 41.078 42.059 -0.010 0.000 0.890 76 L HN 0.086 nan 8.230 nan 0.000 0.434 77 P HA -0.065 nan 4.420 nan 0.000 0.215 77 P C 0.783 178.126 177.300 0.073 0.000 1.157 77 P CA 1.515 64.657 63.100 0.071 0.000 0.868 77 P CB -0.443 31.295 31.700 0.064 0.000 0.788 81 A N 1.158 124.007 122.820 0.048 0.000 2.024 81 A HA 0.009 4.326 4.320 -0.005 0.000 0.220 81 A C 2.196 179.776 177.584 -0.005 0.000 1.164 81 A CA 2.175 54.227 52.037 0.025 0.000 0.643 81 A CB -0.505 18.514 19.000 0.032 0.000 0.806 81 A HN 0.484 nan 8.150 nan 0.000 0.451 82 A N -1.304 121.506 122.820 -0.016 0.000 2.119 82 A HA 0.031 4.348 4.320 -0.005 0.000 0.216 82 A C 1.811 179.331 177.584 -0.107 0.000 1.152 82 A CA 1.156 53.167 52.037 -0.044 0.000 0.708 82 A CB -0.048 18.937 19.000 -0.025 0.000 0.805 82 A HN 0.264 nan 8.150 nan 0.000 0.460 83 K N -0.685 119.630 120.400 -0.142 0.000 2.358 83 K HA 0.150 4.467 4.320 -0.005 0.000 0.200 83 K C -0.108 176.410 176.600 -0.137 0.000 1.030 83 K CA 0.392 56.548 56.287 -0.219 0.000 1.097 83 K CB 0.530 32.794 32.500 -0.393 0.000 0.862 83 K HN 0.356 nan 8.250 nan 0.000 0.534 84 T N -0.631 113.875 114.554 -0.079 0.000 2.853 84 T HA 0.389 4.736 4.350 -0.005 0.000 0.311 84 T C -0.009 174.671 174.700 -0.033 0.000 1.307 84 T CA -0.589 61.476 62.100 -0.059 0.000 1.019 84 T CB 1.109 69.945 68.868 -0.053 0.000 1.264 84 T HN -0.058 nan 8.240 nan 0.000 0.497 85 L N 2.368 123.574 121.223 -0.029 0.000 2.567 85 L HA 0.330 4.667 4.340 -0.005 0.000 0.225 85 L C 0.556 177.425 176.870 -0.002 0.000 1.119 85 L CA 0.001 54.832 54.840 -0.015 0.000 0.871 85 L CB 0.500 42.547 42.059 -0.019 0.000 1.036 85 L HN 0.409 nan 8.230 nan 0.000 0.459 86 V N 1.747 121.661 119.914 0.001 0.000 2.585 86 V HA 0.055 4.173 4.120 -0.005 0.000 0.296 86 V C -1.863 174.253 176.094 0.037 0.000 1.035 86 V CA -1.145 61.169 62.300 0.022 0.000 1.084 86 V CB 0.279 32.123 31.823 0.035 0.000 0.953 86 V HN 0.062 nan 8.190 nan 0.000 0.483 87 P HA 0.082 nan 4.420 nan 0.000 0.262 87 P C -0.738 176.598 177.300 0.061 0.000 1.182 87 P CA 0.256 63.385 63.100 0.049 0.000 0.761 87 P CB 0.374 32.106 31.700 0.052 0.000 0.795 88 V N 5.447 125.396 119.914 0.058 0.000 2.448 88 V HA 0.357 4.474 4.120 -0.005 0.000 0.295 88 V C 0.136 176.266 176.094 0.061 0.000 1.025 88 V CA -0.536 61.805 62.300 0.068 0.000 0.859 88 V CB 1.435 33.301 31.823 0.070 0.000 0.988 88 V HN 0.339 nan 8.190 nan 0.000 0.431 89 L N 4.206 125.467 121.223 0.064 0.000 2.322 89 L HA 0.799 5.136 4.340 -0.005 0.000 0.281 89 L C 0.587 177.487 176.870 0.049 0.000 1.014 89 L CA -0.400 54.472 54.840 0.053 0.000 0.815 89 L CB 1.837 43.928 42.059 0.053 0.000 1.247 89 L HN 0.751 nan 8.230 nan 0.000 0.421 90 G N 2.206 111.031 108.800 0.042 0.000 2.415 90 G HA2 0.595 4.552 3.960 -0.005 0.000 0.327 90 G HA3 0.595 4.552 3.960 -0.005 0.000 0.327 90 G C -1.028 173.888 174.900 0.028 0.000 1.182 90 G CA -0.355 44.769 45.100 0.040 0.000 0.924 90 G HN 0.285 nan 8.290 nan 0.000 0.470 91 V N 3.801 123.728 119.914 0.023 0.000 2.378 91 V HA 0.335 4.452 4.120 -0.005 0.000 0.288 91 V C -2.253 173.849 176.094 0.012 0.000 1.016 91 V CA -1.647 60.659 62.300 0.010 0.000 0.840 91 V CB 2.158 33.980 31.823 -0.001 0.000 0.994 91 V HN 0.580 nan 8.190 nan 0.000 0.431 92 P HA 0.243 nan 4.420 nan 0.000 0.281 92 P C -0.355 176.942 177.300 -0.006 0.000 1.286 92 P CA -0.093 63.012 63.100 0.008 0.000 0.772 92 P CB 0.888 32.591 31.700 0.004 0.000 0.862 93 V N 4.360 124.274 119.914 -0.001 0.000 2.686 93 V HA 0.079 4.196 4.120 -0.005 0.000 0.295 93 V C 0.888 176.973 176.094 -0.015 0.000 1.055 93 V CA -0.247 62.049 62.300 -0.006 0.000 1.050 93 V CB 0.772 32.598 31.823 0.005 0.000 0.984 93 V HN 0.522 nan 8.190 nan 0.000 0.482 94 Q N 3.061 122.846 119.800 -0.024 0.000 2.281 94 Q HA 0.194 4.531 4.340 -0.005 0.000 0.267 94 Q C 0.303 176.289 176.000 -0.023 0.000 1.053 94 Q CA -0.306 55.479 55.803 -0.030 0.000 0.905 94 Q CB 0.634 29.349 28.738 -0.037 0.000 1.195 94 Q HN 0.974 nan 8.270 nan 0.000 0.398 95 S N 2.665 118.349 115.700 -0.026 0.000 2.617 95 S HA 0.479 4.946 4.470 -0.005 0.000 0.269 95 S C 0.851 175.438 174.600 -0.023 0.000 1.292 95 S CA -0.327 57.860 58.200 -0.021 0.000 1.010 95 S CB 1.639 64.826 63.200 -0.023 0.000 0.944 95 S HN 0.721 nan 8.310 nan 0.000 0.536 96 A N 2.200 125.009 122.820 -0.018 0.000 1.825 96 A HA 0.203 4.520 4.320 -0.005 0.000 0.214 96 A C 2.385 179.957 177.584 -0.020 0.000 1.206 96 A CA 1.671 53.698 52.037 -0.017 0.000 0.609 96 A CB -1.724 17.268 19.000 -0.012 0.000 0.851 96 A HN 1.326 nan 8.150 nan 0.000 0.445 97 A N -0.644 122.164 122.820 -0.020 0.000 1.858 97 A HA 0.039 4.356 4.320 -0.005 0.000 0.216 97 A C 1.920 179.487 177.584 -0.028 0.000 1.190 97 A CA 1.560 53.584 52.037 -0.020 0.000 0.617 97 A CB -0.566 18.424 19.000 -0.016 0.000 0.827 97 A HN 0.466 nan 8.150 nan 0.000 0.443 98 L N -0.442 120.759 121.223 -0.036 0.000 2.628 98 L HA 0.122 4.460 4.340 -0.005 0.000 0.229 98 L C 0.546 177.376 176.870 -0.067 0.000 1.137 98 L CA 0.201 55.009 54.840 -0.053 0.000 0.909 98 L CB -0.024 41.998 42.059 -0.062 0.000 1.137 98 L HN 0.300 nan 8.230 nan 0.000 0.470 99 S N 0.824 116.492 115.700 -0.052 0.000 3.477 99 S HA -0.245 4.222 4.470 -0.005 0.000 0.357 99 S C 1.380 175.940 174.600 -0.066 0.000 1.083 99 S CA 0.800 58.968 58.200 -0.053 0.000 1.042 99 S CB -1.386 61.784 63.200 -0.051 0.000 0.911 99 S HN 0.909 nan 8.310 nan 0.000 0.490 100 G N -2.065 106.695 108.800 -0.068 0.000 2.176 100 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.253 100 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.253 100 G C 0.696 175.525 174.900 -0.119 0.000 0.979 100 G CA 0.307 45.364 45.100 -0.072 0.000 0.641 100 G HN 0.921 nan 8.290 nan 0.000 0.530 101 V N 2.059 121.865 119.914 -0.179 0.000 2.427 101 V HA -0.107 4.010 4.120 -0.005 0.000 0.248 101 V C 2.809 178.661 176.094 -0.402 0.000 1.051 101 V CA 2.788 64.873 62.300 -0.360 0.000 1.048 101 V CB -0.419 31.161 31.823 -0.405 0.000 0.666 101 V HN 0.696 nan 8.190 nan 0.000 0.456 102 D N 0.149 120.430 120.400 -0.199 0.000 2.117 102 D HA -0.146 4.491 4.640 -0.005 0.000 0.198 102 D C 2.091 178.389 176.300 -0.004 0.000 0.982 102 D CA 1.698 55.654 54.000 -0.074 0.000 0.828 102 D CB -0.734 40.054 40.800 -0.020 0.000 0.967 102 D HN 0.413 nan 8.370 nan 0.000 0.464 103 S N 0.380 116.068 115.700 -0.020 0.000 2.356 103 S HA -0.111 4.356 4.470 -0.005 0.000 0.223 103 S C 1.835 176.459 174.600 0.041 0.000 1.032 103 S CA 0.872 59.084 58.200 0.019 0.000 1.005 103 S CB -0.508 62.692 63.200 0.000 0.000 0.867 103 S HN 0.251 nan 8.310 nan 0.000 0.449 104 L N 0.896 122.119 121.223 0.000 0.000 1.994 104 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 104 L C 2.091 179.076 176.870 0.192 0.000 1.071 104 L CA 1.863 56.734 54.840 0.052 0.000 0.745 104 L CB -0.938 41.115 42.059 -0.009 0.000 0.892 104 L HN 0.210 nan 8.230 nan 0.000 0.431 105 Y N 0.217 120.536 120.300 0.031 0.000 2.181 105 Y HA -0.165 4.384 4.550 -0.002 0.000 0.288 105 Y C 3.034 178.961 175.900 0.045 0.000 1.146 105 Y CA 1.021 59.141 58.100 0.033 0.000 1.164 105 Y CB -1.564 36.915 38.460 0.031 0.000 0.982 105 Y HN 0.498 nan 8.280 nan 0.000 0.515 106 S N -0.676 115.162 115.700 0.231 0.000 2.447 106 S HA -0.086 4.382 4.470 -0.005 0.000 0.233 106 S C 1.863 176.549 174.600 0.143 0.000 1.006 106 S CA 1.164 59.475 58.200 0.185 0.000 0.957 106 S CB -0.661 62.673 63.200 0.224 0.000 0.773 106 S HN 0.438 nan 8.310 nan 0.000 0.507 107 I N 0.015 120.661 120.570 0.127 0.000 2.947 107 I HA 0.107 4.274 4.170 -0.005 0.000 0.263 107 I C 2.412 178.576 176.117 0.078 0.000 1.130 107 I CA 0.363 61.720 61.300 0.095 0.000 1.448 107 I CB -0.206 37.843 38.000 0.081 0.000 1.222 107 I HN 0.220 nan 8.210 nan 0.000 0.453 108 V N 0.901 120.869 119.914 0.089 0.000 2.548 108 V HA -0.096 4.022 4.120 -0.005 0.000 0.249 108 V C 1.436 177.557 176.094 0.044 0.000 1.055 108 V CA 1.237 63.578 62.300 0.069 0.000 1.065 108 V CB -0.247 31.626 31.823 0.084 0.000 0.681 108 V HN 0.308 nan 8.190 nan 0.000 0.462 112 R N 0.261 120.760 120.500 -0.002 0.000 2.504 112 R HA 0.351 4.688 4.340 -0.005 0.000 0.291 112 R C 1.062 177.363 176.300 0.000 0.000 0.974 112 R CA 2.142 58.242 56.100 -0.000 0.000 1.077 112 R CB -0.666 29.633 30.300 -0.001 0.000 0.926 112 R HN 0.872 nan 8.270 nan 0.000 0.407 113 G N 3.759 112.560 108.800 0.002 0.000 2.352 113 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.204 113 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.204 113 G C -0.172 174.729 174.900 0.001 0.000 1.004 113 G CA -0.030 45.070 45.100 0.001 0.000 0.648 113 G HN 0.531 nan 8.290 nan 0.000 0.491 114 I N 3.700 124.272 120.570 0.003 0.000 2.623 114 I HA 0.402 4.569 4.170 -0.005 0.000 0.275 114 I C -1.987 174.137 176.117 0.011 0.000 1.108 114 I CA -1.890 59.413 61.300 0.005 0.000 1.120 114 I CB 1.769 39.771 38.000 0.003 0.000 1.249 114 I HN 0.033 nan 8.210 nan 0.000 0.500 115 P HA 0.475 nan 4.420 nan 0.000 0.281 115 P C -0.841 176.475 177.300 0.027 0.000 1.249 115 P CA -0.440 62.672 63.100 0.019 0.000 0.810 115 P CB 2.369 34.081 31.700 0.019 0.000 1.008 116 V N 1.202 121.134 119.914 0.031 0.000 2.567 116 V HA 0.393 4.510 4.120 -0.005 0.000 0.298 116 V C 0.574 176.690 176.094 0.037 0.000 1.047 116 V CA -0.678 61.645 62.300 0.038 0.000 0.880 116 V CB 1.770 33.619 31.823 0.043 0.000 1.009 116 V HN 0.845 nan 8.190 nan 0.000 0.429 117 G N 2.919 111.741 108.800 0.038 0.000 2.372 117 G HA2 0.437 4.394 3.960 -0.005 0.000 0.286 117 G HA3 0.437 4.394 3.960 -0.005 0.000 0.286 117 G C 0.112 175.033 174.900 0.034 0.000 1.153 117 G CA 0.056 45.176 45.100 0.035 0.000 0.985 117 G HN 0.587 nan 8.290 nan 0.000 0.429 118 T N 3.911 118.484 114.554 0.033 0.000 2.837 118 T HA 0.480 4.827 4.350 -0.005 0.000 0.285 118 T C 0.304 175.018 174.700 0.023 0.000 0.984 118 T CA -0.552 61.567 62.100 0.032 0.000 1.049 118 T CB 1.529 70.422 68.868 0.041 0.000 0.947 118 T HN 0.099 nan 8.240 nan 0.000 0.472 119 L N 1.478 122.710 121.223 0.016 0.000 2.347 119 L HA 0.732 5.069 4.340 -0.005 0.000 0.268 119 L C 0.998 177.867 176.870 -0.002 0.000 1.019 119 L CA -1.092 53.750 54.840 0.003 0.000 0.806 119 L CB 0.512 42.566 42.059 -0.008 0.000 1.339 119 L HN 0.771 nan 8.230 nan 0.000 0.463 120 A N 0.421 123.234 122.820 -0.013 0.000 2.475 120 A HA 0.251 4.568 4.320 -0.005 0.000 0.239 120 A C 0.258 177.825 177.584 -0.028 0.000 1.087 120 A CA -0.145 51.880 52.037 -0.020 0.000 0.779 120 A CB -0.291 18.691 19.000 -0.030 0.000 1.036 120 A HN 0.544 nan 8.150 nan 0.000 0.506 121 I N 1.505 122.056 120.570 -0.032 0.000 2.618 121 I HA 0.399 4.566 4.170 -0.005 0.000 0.284 121 I C 1.271 177.354 176.117 -0.056 0.000 1.146 121 I CA 1.590 62.866 61.300 -0.039 0.000 1.425 121 I CB -0.269 37.704 38.000 -0.044 0.000 1.383 121 I HN 1.175 nan 8.210 nan 0.000 0.562 122 G N 5.614 114.380 108.800 -0.055 0.000 2.632 122 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.224 122 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.224 122 G C 0.591 175.427 174.900 -0.106 0.000 1.341 122 G CA 0.149 45.203 45.100 -0.077 0.000 0.880 122 G HN 0.840 nan 8.290 nan 0.000 0.566 123 K N -0.404 119.889 120.400 -0.179 0.000 2.152 123 K HA 0.130 4.448 4.320 -0.005 0.000 0.206 123 K C 2.608 179.046 176.600 -0.269 0.000 1.048 123 K CA 2.514 58.618 56.287 -0.305 0.000 0.933 123 K CB -0.353 31.714 32.500 -0.722 0.000 0.721 123 K HN 1.323 nan 8.250 nan 0.000 0.447 124 A N 1.704 124.399 122.820 -0.209 0.000 1.930 124 A HA -0.000 4.317 4.320 -0.005 0.000 0.217 124 A C 2.531 180.057 177.584 -0.096 0.000 1.175 124 A CA 1.564 53.515 52.037 -0.144 0.000 0.627 124 A CB -1.177 17.758 19.000 -0.109 0.000 0.815 124 A HN 0.548 nan 8.150 nan 0.000 0.443 125 G N -0.620 108.131 108.800 -0.083 0.000 2.408 125 G HA2 0.073 4.030 3.960 -0.005 0.000 0.217 125 G HA3 0.073 4.030 3.960 -0.005 0.000 0.217 125 G C 1.715 176.578 174.900 -0.061 0.000 1.150 125 G CA 1.277 46.343 45.100 -0.057 0.000 0.776 125 G HN 0.737 nan 8.290 nan 0.000 0.542 126 A N 1.332 124.112 122.820 -0.068 0.000 1.877 126 A HA 0.246 4.563 4.320 -0.005 0.000 0.216 126 A C 2.826 180.344 177.584 -0.111 0.000 1.186 126 A CA 2.327 54.323 52.037 -0.068 0.000 0.620 126 A CB -0.873 18.107 19.000 -0.034 0.000 0.822 126 A HN 0.758 nan 8.150 nan 0.000 0.443 127 A N 0.014 122.775 122.820 -0.098 0.000 1.902 127 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 127 A C 1.931 179.415 177.584 -0.166 0.000 1.181 127 A CA 1.727 53.680 52.037 -0.139 0.000 0.623 127 A CB -0.863 18.090 19.000 -0.078 0.000 0.818 127 A HN 0.721 nan 8.150 nan 0.000 0.443 128 N N -0.199 118.439 118.700 -0.104 0.000 2.244 128 N HA -0.047 4.690 4.740 -0.005 0.000 0.183 128 N C 1.923 177.386 175.510 -0.079 0.000 1.016 128 N CA 0.771 53.775 53.050 -0.076 0.000 0.866 128 N CB -0.188 38.277 38.487 -0.038 0.000 0.980 128 N HN 0.510 nan 8.380 nan 0.000 0.430 129 A N 1.219 123.989 122.820 -0.083 0.000 1.933 129 A HA -0.024 4.293 4.320 -0.005 0.000 0.218 129 A C 2.305 179.841 177.584 -0.080 0.000 1.175 129 A CA 1.632 53.637 52.037 -0.054 0.000 0.628 129 A CB -0.642 18.336 19.000 -0.037 0.000 0.814 129 A HN 0.345 nan 8.150 nan 0.000 0.444 130 A N -0.373 122.304 122.820 -0.238 0.000 1.898 130 A HA 0.029 4.346 4.320 -0.005 0.000 0.216 130 A C 2.157 179.592 177.584 -0.248 0.000 1.181 130 A CA 1.365 53.108 52.037 -0.489 0.000 0.620 130 A CB -0.545 17.793 19.000 -1.104 0.000 0.819 130 A HN 0.454 nan 8.150 nan 0.000 0.442 131 L N -1.063 120.028 121.223 -0.221 0.000 2.046 131 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 131 L C 2.529 179.383 176.870 -0.026 0.000 1.077 131 L CA 1.023 55.781 54.840 -0.137 0.000 0.747 131 L CB -0.446 41.532 42.059 -0.135 0.000 0.896 131 L HN 0.445 nan 8.230 nan 0.000 0.432 132 L N 0.102 121.319 121.223 -0.009 0.000 2.046 132 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 132 L C 2.626 179.536 176.870 0.067 0.000 1.077 132 L CA 2.030 56.888 54.840 0.029 0.000 0.747 132 L CB -0.804 41.270 42.059 0.025 0.000 0.896 132 L HN 0.152 nan 8.230 nan 0.000 0.432 133 A N -0.543 122.338 122.820 0.102 0.000 1.908 133 A HA -0.129 4.189 4.320 -0.005 0.000 0.218 133 A C 2.449 180.130 177.584 0.162 0.000 1.181 133 A CA 1.889 54.022 52.037 0.160 0.000 0.627 133 A CB -1.142 18.026 19.000 0.279 0.000 0.818 133 A HN 0.570 nan 8.150 nan 0.000 0.445 134 A N -0.780 122.153 122.820 0.188 0.000 1.902 134 A HA -0.205 4.113 4.320 -0.005 0.000 0.217 134 A C 2.115 179.754 177.584 0.092 0.000 1.181 134 A CA 1.637 53.764 52.037 0.150 0.000 0.623 134 A CB -0.560 18.518 19.000 0.129 0.000 0.818 134 A HN 0.652 nan 8.150 nan 0.000 0.443 135 Q N -0.584 119.259 119.800 0.071 0.000 2.124 135 Q HA -0.090 4.247 4.340 -0.005 0.000 0.202 135 Q C 2.000 178.053 176.000 0.088 0.000 0.977 135 Q CA 1.419 57.262 55.803 0.066 0.000 0.850 135 Q CB -0.303 28.465 28.738 0.050 0.000 0.901 135 Q HN 0.748 nan 8.270 nan 0.000 0.429 136 I N 0.470 121.093 120.570 0.089 0.000 2.179 136 I HA -0.293 3.874 4.170 -0.005 0.000 0.242 136 I C 2.112 178.298 176.117 0.116 0.000 1.088 136 I CA 1.111 62.468 61.300 0.096 0.000 1.357 136 I CB -0.223 37.832 38.000 0.091 0.000 1.051 136 I HN 0.209 nan 8.210 nan 0.000 0.409 137 L N 0.521 121.809 121.223 0.108 0.000 2.083 137 L HA -0.172 4.165 4.340 -0.005 0.000 0.209 137 L C 2.798 179.743 176.870 0.126 0.000 1.083 137 L CA 1.190 56.096 54.840 0.111 0.000 0.752 137 L CB -0.804 41.300 42.059 0.075 0.000 0.899 137 L HN 0.233 nan 8.230 nan 0.000 0.433 138 A N -0.336 122.558 122.820 0.123 0.000 2.076 138 A HA -0.186 4.131 4.320 -0.005 0.000 0.220 138 A C 2.282 179.953 177.584 0.144 0.000 1.160 138 A CA 2.058 54.191 52.037 0.159 0.000 0.653 138 A CB -0.820 18.285 19.000 0.176 0.000 0.801 138 A HN 0.414 nan 8.150 nan 0.000 0.455 139 T N -0.907 113.695 114.554 0.080 0.000 2.881 139 T HA -0.129 4.218 4.350 -0.005 0.000 0.270 139 T C 0.944 175.459 174.700 -0.307 0.000 1.068 139 T CA 1.939 63.984 62.100 -0.091 0.000 1.131 139 T CB -0.308 68.504 68.868 -0.094 0.000 0.871 139 T HN 0.798 nan 8.240 nan 0.000 0.479 140 H N -0.350 118.739 119.070 0.033 0.000 2.567 140 H HA 0.350 4.903 4.556 -0.005 0.000 0.267 140 H C -0.667 174.675 175.328 0.022 0.000 1.148 140 H CA -0.449 55.609 56.048 0.017 0.000 1.031 140 H CB 0.675 30.446 29.762 0.014 0.000 1.691 140 H HN 0.036 nan 8.280 nan 0.000 0.588 141 D N 0.701 121.164 120.400 0.105 0.000 2.330 141 D HA 0.075 4.712 4.640 -0.005 0.000 0.249 141 D C 0.607 176.961 176.300 0.091 0.000 1.306 141 D CA -0.329 53.727 54.000 0.092 0.000 0.956 141 D CB 0.732 41.589 40.800 0.094 0.000 1.261 141 D HN -0.090 nan 8.370 nan 0.000 0.544 142 K N 1.702 122.137 120.400 0.058 0.000 2.103 142 K HA -0.136 4.181 4.320 -0.005 0.000 0.207 142 K C 1.370 178.031 176.600 0.102 0.000 1.048 142 K CA 1.099 57.419 56.287 0.056 0.000 0.930 142 K CB 0.236 32.746 32.500 0.018 0.000 0.716 142 K HN 0.568 nan 8.250 nan 0.000 0.444 143 E N 0.631 120.880 120.200 0.081 0.000 2.072 143 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 143 E C 2.001 178.656 176.600 0.092 0.000 0.985 143 E CA 0.685 57.132 56.400 0.078 0.000 0.801 143 E CB -0.155 29.580 29.700 0.058 0.000 0.750 143 E HN 0.048 nan 8.360 nan 0.000 0.452 144 L N 1.008 122.288 121.223 0.095 0.000 2.093 144 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 144 L C 2.300 179.231 176.870 0.102 0.000 1.085 144 L CA 1.830 56.723 54.840 0.089 0.000 0.755 144 L CB -0.612 41.496 42.059 0.082 0.000 0.904 144 L HN 0.220 nan 8.230 nan 0.000 0.435 145 H N -0.871 118.225 119.070 0.044 0.000 2.352 145 H HA -0.209 4.344 4.556 -0.004 0.000 0.299 145 H C 2.087 177.446 175.328 0.052 0.000 1.097 145 H CA 2.057 58.131 56.048 0.043 0.000 1.311 145 H CB 0.302 30.080 29.762 0.027 0.000 1.377 145 H HN 0.451 nan 8.280 nan 0.000 0.504 146 Q N 1.010 120.907 119.800 0.162 0.000 2.079 146 Q HA -0.073 4.264 4.340 -0.005 0.000 0.200 146 Q C 2.520 178.561 176.000 0.068 0.000 0.974 146 Q CA 1.353 57.224 55.803 0.113 0.000 0.840 146 Q CB -0.104 28.700 28.738 0.110 0.000 0.898 146 Q HN 0.393 nan 8.270 nan 0.000 0.430 147 R N -0.477 120.066 120.500 0.072 0.000 2.096 147 R HA -0.064 4.273 4.340 -0.005 0.000 0.235 147 R C 2.348 178.709 176.300 0.101 0.000 1.127 147 R CA 1.240 57.390 56.100 0.084 0.000 0.968 147 R CB -0.366 29.979 30.300 0.075 0.000 0.861 147 R HN 0.301 nan 8.270 nan 0.000 0.440 148 L N 0.570 121.821 121.223 0.047 0.000 2.056 148 L HA -0.182 4.155 4.340 -0.005 0.000 0.207 148 L C 2.060 178.980 176.870 0.084 0.000 1.078 148 L CA 1.185 56.058 54.840 0.055 0.000 0.749 148 L CB -0.317 41.713 42.059 -0.049 0.000 0.901 148 L HN 0.193 nan 8.230 nan 0.000 0.433 149 N N -0.122 118.569 118.700 -0.015 0.000 2.084 149 N HA -0.210 4.527 4.740 -0.005 0.000 0.190 149 N C 1.442 176.982 175.510 0.050 0.000 1.030 149 N CA 1.529 54.575 53.050 -0.008 0.000 0.849 149 N CB 0.025 38.498 38.487 -0.024 0.000 1.012 149 N HN 0.195 nan 8.380 nan 0.000 0.423 150 D N -0.986 119.459 120.400 0.075 0.000 2.144 150 D HA -0.155 4.482 4.640 -0.005 0.000 0.199 150 D C 1.494 177.848 176.300 0.090 0.000 0.984 150 D CA 0.586 54.630 54.000 0.073 0.000 0.834 150 D CB -0.452 40.398 40.800 0.082 0.000 0.955 150 D HN 0.434 nan 8.370 nan 0.000 0.465 151 W N 1.939 123.231 121.300 -0.013 0.000 2.381 151 W HA -0.068 4.588 4.660 -0.007 0.000 0.301 151 W C 2.412 178.921 176.519 -0.017 0.000 1.205 151 W CA 1.210 58.549 57.345 -0.011 0.000 1.285 151 W CB -0.047 29.407 29.460 -0.009 0.000 1.133 151 W HN -0.181 nan 8.180 nan 0.000 0.521 152 R N 0.229 120.782 120.500 0.089 0.000 2.081 152 R HA -0.155 4.182 4.340 -0.005 0.000 0.235 152 R C 2.225 178.431 176.300 -0.157 0.000 1.131 152 R CA 1.811 57.873 56.100 -0.062 0.000 0.960 152 R CB -0.419 29.913 30.300 0.054 0.000 0.856 152 R HN 0.195 nan 8.270 nan 0.000 0.436 153 K N 0.129 120.473 120.400 -0.092 0.000 2.057 153 K HA -0.105 4.213 4.320 -0.005 0.000 0.207 153 K C 2.134 178.649 176.600 -0.142 0.000 1.049 153 K CA 1.366 57.600 56.287 -0.089 0.000 0.931 153 K CB -0.154 32.319 32.500 -0.044 0.000 0.714 153 K HN 0.139 nan 8.250 nan 0.000 0.440 154 A N 1.553 124.256 122.820 -0.195 0.000 1.933 154 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 154 A C 2.089 179.494 177.584 -0.298 0.000 1.175 154 A CA 1.352 53.252 52.037 -0.229 0.000 0.628 154 A CB -0.289 18.559 19.000 -0.253 0.000 0.814 154 A HN 0.213 nan 8.150 nan 0.000 0.444 155 Q N -0.476 119.055 119.800 -0.447 0.000 2.079 155 Q HA -0.091 4.246 4.340 -0.005 0.000 0.200 155 Q C 2.152 178.010 176.000 -0.236 0.000 0.974 155 Q CA 1.955 57.508 55.803 -0.418 0.000 0.840 155 Q CB -1.359 27.025 28.738 -0.591 0.000 0.898 155 Q HN 0.635 nan 8.270 nan 0.000 0.430 156 T N 2.144 116.583 114.554 -0.191 0.000 2.708 156 T HA -0.119 4.228 4.350 -0.005 0.000 0.266 156 T C 1.247 175.888 174.700 -0.098 0.000 1.037 156 T CA 1.494 63.523 62.100 -0.119 0.000 1.146 156 T CB -0.260 68.554 68.868 -0.090 0.000 0.865 156 T HN 0.207 nan 8.240 nan 0.000 0.435 157 D N 0.819 121.159 120.400 -0.100 0.000 2.149 157 D HA -0.102 4.535 4.640 -0.005 0.000 0.198 157 D C 2.090 178.345 176.300 -0.074 0.000 0.990 157 D CA 0.938 54.893 54.000 -0.076 0.000 0.839 157 D CB -0.326 40.431 40.800 -0.072 0.000 0.948 157 D HN 0.547 nan 8.370 nan 0.000 0.460 158 E N 0.389 120.532 120.200 -0.095 0.000 2.077 158 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 158 E C 1.986 178.546 176.600 -0.067 0.000 0.989 158 E CA 0.860 57.210 56.400 -0.082 0.000 0.800 158 E CB 0.223 29.861 29.700 -0.103 0.000 0.746 158 E HN 0.044 nan 8.360 nan 0.000 0.452 159 V N 1.174 121.044 119.914 -0.073 0.000 2.379 159 V HA -0.223 3.894 4.120 -0.005 0.000 0.245 159 V C 2.422 178.488 176.094 -0.046 0.000 1.044 159 V CA 1.261 63.526 62.300 -0.057 0.000 1.036 159 V CB -0.409 31.378 31.823 -0.060 0.000 0.664 159 V HN 0.326 nan 8.190 nan 0.000 0.453 160 L N 0.744 121.939 121.223 -0.047 0.000 2.093 160 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 160 L C 2.507 179.358 176.870 -0.032 0.000 1.085 160 L CA 1.846 56.664 54.840 -0.037 0.000 0.755 160 L CB -0.583 41.454 42.059 -0.037 0.000 0.904 160 L HN 0.568 nan 8.230 nan 0.000 0.435 161 E N -0.924 119.255 120.200 -0.035 0.000 2.502 161 E HA -0.033 4.315 4.350 -0.005 0.000 0.194 161 E C 0.029 176.614 176.600 -0.026 0.000 1.062 161 E CA 0.156 56.539 56.400 -0.029 0.000 0.867 161 E CB 0.025 29.707 29.700 -0.029 0.000 0.888 161 E HN 0.423 nan 8.360 nan 0.000 0.510 162 N N 1.728 120.411 118.700 -0.028 0.000 2.703 162 N HA 0.095 4.832 4.740 -0.005 0.000 0.283 162 N C -1.991 173.504 175.510 -0.024 0.000 1.851 162 N CA -0.664 52.370 53.050 -0.025 0.000 0.826 162 N CB 1.451 39.922 38.487 -0.027 0.000 1.239 162 N HN 0.190 nan 8.380 nan 0.000 0.495 163 P HA -0.043 nan 4.420 nan 0.000 0.221 163 P C -0.008 177.281 177.300 -0.017 0.000 1.150 163 P CA 0.969 64.057 63.100 -0.020 0.000 0.800 163 P CB 0.577 32.266 31.700 -0.018 0.000 0.787 164 D N 1.146 121.536 120.400 -0.016 0.000 2.359 164 D HA 0.132 4.769 4.640 -0.005 0.000 0.230 164 D C -1.182 175.110 176.300 -0.015 0.000 1.118 164 D CA -2.018 51.974 54.000 -0.014 0.000 0.844 164 D CB 1.357 42.150 40.800 -0.012 0.000 1.059 164 D HN 0.082 nan 8.370 nan 0.000 0.493 165 P HA 0.051 nan 4.420 nan 0.000 0.241 165 P C 0.225 177.518 177.300 -0.013 0.000 1.191 165 P CA 0.024 63.115 63.100 -0.015 0.000 0.771 165 P CB 0.754 32.445 31.700 -0.015 0.000 0.929 166 R N 0.241 120.734 120.500 -0.011 0.000 2.726 166 R HA 0.426 4.763 4.340 -0.005 0.000 0.272 166 R C 1.045 177.340 176.300 -0.009 0.000 1.097 166 R CA -0.204 55.890 56.100 -0.010 0.000 1.198 166 R CB -0.059 30.236 30.300 -0.009 0.000 1.114 166 R HN 0.004 nan 8.270 nan 0.000 0.550 167 G N 0.059 108.854 108.800 -0.008 0.000 2.491 167 G HA2 0.290 4.247 3.960 -0.005 0.000 0.238 167 G HA3 0.290 4.247 3.960 -0.005 0.000 0.238 167 G C -0.201 174.694 174.900 -0.007 0.000 1.277 167 G CA -0.348 44.747 45.100 -0.008 0.000 0.851 167 G HN 0.687 nan 8.290 nan 0.000 0.573 168 A N 0.528 123.344 122.820 -0.007 0.000 2.540 168 A HA 0.596 4.913 4.320 -0.005 0.000 0.239 168 A C 0.852 178.433 177.584 -0.006 0.000 1.061 168 A CA 1.097 53.130 52.037 -0.007 0.000 0.758 168 A CB -0.039 18.957 19.000 -0.006 0.000 0.991 168 A HN 2.446 nan 8.150 nan 0.000 0.502 169 A N 0.000 122.816 122.820 -0.006 0.000 2.254 169 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 169 A CA 0.000 nan 52.037 nan 0.000 0.836 169 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486