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 3c84_1_B DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SXXYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.338 176.300 0.063 0.000 2.045 -3 D CA 0.000 54.041 54.000 0.068 0.000 0.868 -3 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 -2 D N 1.819 122.196 120.400 -0.039 0.000 2.084 -2 D HA -0.103 4.537 4.640 0.000 0.000 0.194 -2 D C 1.751 178.082 176.300 0.052 0.000 0.990 -2 D CA 1.068 55.039 54.000 -0.048 0.000 0.826 -2 D CB 0.032 40.804 40.800 -0.046 0.000 0.971 -2 D HN 0.262 nan 8.370 nan 0.000 0.453 -1 K N 0.249 120.679 120.400 0.049 0.000 2.147 -1 K HA -0.030 4.290 4.320 0.000 0.000 0.205 -1 K C 2.333 178.975 176.600 0.069 0.000 1.049 -1 K CA 0.476 56.794 56.287 0.052 0.000 0.936 -1 K CB -0.103 32.417 32.500 0.033 0.000 0.722 -1 K HN 0.150 nan 8.250 nan 0.000 0.446 0 L N -0.288 120.995 121.223 0.099 0.000 2.046 0 L HA -0.185 4.155 4.340 0.000 0.000 0.208 0 L C 2.158 179.076 176.870 0.080 0.000 1.077 0 L CA 1.323 56.215 54.840 0.086 0.000 0.747 0 L CB -0.669 41.449 42.059 0.099 0.000 0.896 0 L HN 0.189 nan 8.230 nan 0.000 0.432 1 H N -0.178 118.888 119.070 -0.006 0.000 2.363 1 H HA -0.108 4.449 4.556 0.001 0.000 0.301 1 H C 2.655 177.980 175.328 -0.004 0.000 1.074 1 H CA 1.523 57.567 56.048 -0.007 0.000 1.354 1 H CB -0.220 29.539 29.762 -0.005 0.000 1.397 1 H HN 0.379 nan 8.280 nan 0.000 0.516 2 S N 0.367 116.145 115.700 0.129 0.000 2.368 2 S HA -0.227 4.243 4.470 0.000 0.000 0.225 2 S C 1.953 176.571 174.600 0.031 0.000 1.030 2 S CA 1.234 59.477 58.200 0.072 0.000 0.999 2 S CB -0.233 63.004 63.200 0.061 0.000 0.844 2 S HN 0.475 nan 8.310 nan 0.000 0.459 3 Q N 1.215 121.027 119.800 0.020 0.000 2.084 3 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 3 Q C 2.660 178.639 176.000 -0.035 0.000 0.978 3 Q CA 1.486 57.282 55.803 -0.010 0.000 0.844 3 Q CB -0.568 28.166 28.738 -0.007 0.000 0.898 3 Q HN 0.783 nan 8.270 nan 0.000 0.426 4 A N 1.409 124.206 122.820 -0.038 0.000 1.902 4 A HA -0.208 4.112 4.320 0.000 0.000 0.217 4 A C 1.792 179.347 177.584 -0.048 0.000 1.181 4 A CA 1.474 53.474 52.037 -0.063 0.000 0.623 4 A CB -0.470 18.465 19.000 -0.109 0.000 0.818 4 A HN 0.289 nan 8.150 nan 0.000 0.443 5 N N -0.205 118.486 118.700 -0.017 0.000 2.120 5 N HA -0.139 4.601 4.740 0.000 0.000 0.188 5 N C 1.636 177.129 175.510 -0.028 0.000 1.024 5 N CA 1.547 54.611 53.050 0.023 0.000 0.852 5 N CB -0.536 37.990 38.487 0.066 0.000 1.003 5 N HN 0.416 nan 8.380 nan 0.000 0.424 6 L N 1.194 122.361 121.223 -0.094 0.000 2.017 6 L HA -0.000 4.340 4.340 0.000 0.000 0.208 6 L C 2.200 178.894 176.870 -0.293 0.000 1.073 6 L CA 1.408 56.108 54.840 -0.233 0.000 0.745 6 L CB -0.713 41.244 42.059 -0.171 0.000 0.894 6 L HN 0.100 nan 8.230 nan 0.000 0.432 7 M N -0.873 118.619 119.600 -0.179 0.000 2.082 7 M HA -0.286 4.194 4.480 0.000 0.000 0.258 7 M C 2.472 178.671 176.300 -0.168 0.000 1.069 7 M CA 2.225 57.431 55.300 -0.158 0.000 1.102 7 M CB -0.466 32.077 32.600 -0.094 0.000 1.336 7 M HN 0.262 nan 8.290 nan 0.000 0.404 8 R N 0.561 120.990 120.500 -0.119 0.000 2.073 8 R HA -0.198 4.143 4.340 0.000 0.000 0.234 8 R C 2.144 178.372 176.300 -0.120 0.000 1.134 8 R CA 1.567 57.628 56.100 -0.064 0.000 0.952 8 R CB -0.458 29.856 30.300 0.023 0.000 0.850 8 R HN 0.277 nan 8.270 nan 0.000 0.433 9 L N 1.570 122.623 121.223 -0.282 0.000 1.990 9 L HA -0.207 4.134 4.340 0.000 0.000 0.213 9 L C 1.836 178.232 176.870 -0.790 0.000 1.072 9 L CA 1.994 56.347 54.840 -0.811 0.000 0.755 9 L CB -0.426 40.859 42.059 -1.290 0.000 0.889 9 L HN 0.126 nan 8.230 nan 0.000 0.432 10 K N -1.057 118.889 120.400 -0.758 0.000 2.057 10 K HA -0.159 4.162 4.320 0.000 0.000 0.207 10 K C 2.342 178.679 176.600 -0.438 0.000 1.049 10 K CA 1.453 57.295 56.287 -0.743 0.000 0.931 10 K CB -0.415 31.798 32.500 -0.478 0.000 0.714 10 K HN 0.414 nan 8.250 nan 0.000 0.440 11 S N 1.328 116.876 115.700 -0.254 0.000 2.353 11 S HA -0.195 4.275 4.470 0.000 0.000 0.222 11 S C 1.485 176.008 174.600 -0.129 0.000 1.035 11 S CA 1.800 59.927 58.200 -0.123 0.000 1.025 11 S CB -0.315 62.836 63.200 -0.082 0.000 0.902 11 S HN 0.199 nan 8.310 nan 0.000 0.440 12 D N 0.993 121.294 120.400 -0.165 0.000 2.149 12 D HA -0.055 4.586 4.640 0.000 0.000 0.198 12 D C 1.945 178.150 176.300 -0.159 0.000 0.990 12 D CA 0.948 54.880 54.000 -0.112 0.000 0.839 12 D CB -0.351 40.417 40.800 -0.053 0.000 0.948 12 D HN 0.389 nan 8.370 nan 0.000 0.460 13 L N -1.077 119.929 121.223 -0.362 0.000 2.068 13 L HA -0.027 4.313 4.340 0.000 0.000 0.204 13 L C 2.130 178.892 176.870 -0.179 0.000 1.076 13 L CA 0.890 55.487 54.840 -0.405 0.000 0.753 13 L CB -0.227 41.326 42.059 -0.843 0.000 0.910 13 L HN 0.019 nan 8.230 nan 0.000 0.439 14 F N -1.214 118.729 119.950 -0.011 0.000 2.559 14 F HA 0.075 4.602 4.527 0.000 0.000 0.286 14 F C 1.978 177.788 175.800 0.018 0.000 1.108 14 F CA 0.103 58.114 58.000 0.020 0.000 1.436 14 F CB 0.019 39.026 39.000 0.011 0.000 1.130 14 F HN 0.033 nan 8.300 nan 0.000 0.584 15 N N 0.132 118.921 118.700 0.149 0.000 2.415 15 N HA 0.044 4.784 4.740 0.000 0.000 0.176 15 N C 0.887 176.437 175.510 0.066 0.000 1.042 15 N CA 0.249 53.354 53.050 0.092 0.000 0.902 15 N CB 0.122 38.640 38.487 0.051 0.000 0.986 15 N HN 0.095 nan 8.380 nan 0.000 0.447 16 R N 0.405 120.938 120.500 0.054 0.000 2.633 16 R HA 0.241 4.582 4.340 0.000 0.000 0.348 16 R C -0.665 175.669 176.300 0.056 0.000 1.100 16 R CA -0.092 56.034 56.100 0.042 0.000 1.068 16 R CB 0.457 30.770 30.300 0.022 0.000 1.351 16 R HN 0.102 nan 8.270 nan 0.000 0.575 21 P HA 0.401 nan 4.420 nan 0.000 0.256 21 P C 0.490 177.455 177.300 -0.558 0.000 1.384 21 P CA 1.073 63.971 63.100 -0.336 0.000 0.879 21 P CB 0.133 31.709 31.700 -0.207 0.000 1.403 22 G N 1.755 109.728 108.800 -1.379 0.000 2.756 22 G HA2 -0.112 3.848 3.960 0.000 0.000 0.678 22 G HA3 -0.112 3.848 3.960 0.000 0.000 0.678 22 G C -3.136 171.088 174.900 -1.128 0.000 1.349 22 G CA -0.828 43.421 45.100 -1.419 0.000 0.847 22 G HN 0.178 nan 8.290 nan 0.000 0.548 23 P HA 0.481 nan 4.420 nan 0.000 0.274 23 P C 0.305 177.459 177.300 -0.244 0.000 1.237 23 P CA 0.724 63.542 63.100 -0.469 0.000 0.793 23 P CB 1.317 32.702 31.700 -0.526 0.000 0.977 24 T N -2.907 111.579 114.554 -0.114 0.000 2.812 24 T HA 0.361 4.711 4.350 0.000 0.000 0.294 24 T C 0.943 175.652 174.700 0.014 0.000 1.159 24 T CA -0.847 61.248 62.100 -0.008 0.000 1.008 24 T CB 1.338 70.194 68.868 -0.020 0.000 1.289 24 T HN 0.189 nan 8.240 nan 0.000 0.514 25 K N 0.058 120.486 120.400 0.046 0.000 2.211 25 K HA -0.044 4.276 4.320 0.000 0.000 0.203 25 K C 1.191 177.792 176.600 0.002 0.000 1.050 25 K CA 1.401 57.715 56.287 0.045 0.000 0.945 25 K CB -0.089 32.443 32.500 0.053 0.000 0.732 25 K HN 0.514 nan 8.250 nan 0.000 0.451 26 D N 0.661 121.059 120.400 -0.004 0.000 2.289 26 D HA -0.079 4.561 4.640 0.000 0.000 0.207 26 D C 0.064 176.359 176.300 -0.009 0.000 0.966 26 D CA 1.035 55.028 54.000 -0.012 0.000 0.868 26 D CB 0.178 40.972 40.800 -0.010 0.000 0.943 26 D HN 0.105 nan 8.370 nan 0.000 0.514 27 D N 0.358 120.752 120.400 -0.011 0.000 2.656 27 D HA 0.164 4.804 4.640 0.000 0.000 0.303 27 D C -2.641 173.646 176.300 -0.022 0.000 1.199 27 D CA -1.921 52.075 54.000 -0.007 0.000 0.797 27 D CB 1.293 42.097 40.800 0.006 0.000 1.170 27 D HN -0.083 nan 8.370 nan 0.000 0.509 28 P HA 0.414 nan 4.420 nan 0.000 0.278 28 P C -0.974 176.308 177.300 -0.031 0.000 1.266 28 P CA -0.856 62.226 63.100 -0.030 0.000 0.807 28 P CB 1.595 33.299 31.700 0.007 0.000 1.094 29 L N -0.301 120.896 121.223 -0.043 0.000 2.409 29 L HA 0.530 4.871 4.340 0.000 0.000 0.262 29 L C -0.862 176.024 176.870 0.026 0.000 0.992 29 L CA -0.136 54.693 54.840 -0.019 0.000 0.817 29 L CB 2.099 44.103 42.059 -0.092 0.000 1.350 29 L HN 0.250 nan 8.230 nan 0.000 0.411 30 T N 3.273 117.869 114.554 0.070 0.000 2.795 30 T HA 0.638 4.988 4.350 0.000 0.000 0.282 30 T C -0.812 173.985 174.700 0.161 0.000 0.980 30 T CA -0.324 61.832 62.100 0.093 0.000 1.012 30 T CB 1.279 70.192 68.868 0.074 0.000 0.936 30 T HN 0.356 nan 8.240 nan 0.000 0.457 31 V N 4.205 124.214 119.914 0.158 0.000 2.357 31 V HA 0.354 4.474 4.120 0.000 0.000 0.284 31 V C 0.398 176.589 176.094 0.162 0.000 1.018 31 V CA -0.777 61.654 62.300 0.218 0.000 0.841 31 V CB 1.654 33.585 31.823 0.180 0.000 0.991 31 V HN 0.956 nan 8.190 nan 0.000 0.437 32 T N 6.772 121.422 114.554 0.160 0.000 2.817 32 T HA 0.595 4.946 4.350 0.000 0.000 0.293 32 T C -0.500 174.242 174.700 0.070 0.000 0.964 32 T CA -0.218 61.940 62.100 0.097 0.000 1.085 32 T CB 0.968 69.879 68.868 0.073 0.000 0.921 32 T HN 0.198 nan 8.240 nan 0.000 0.502 33 L N 2.644 123.885 121.223 0.029 0.000 2.362 33 L HA 0.826 5.166 4.340 0.000 0.000 0.271 33 L C 0.263 177.063 176.870 -0.117 0.000 1.002 33 L CA -0.228 54.567 54.840 -0.074 0.000 0.818 33 L CB 1.961 44.003 42.059 -0.028 0.000 1.298 33 L HN 0.855 nan 8.230 nan 0.000 0.420 34 G N 2.003 110.630 108.800 -0.289 0.000 2.731 34 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 34 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 34 G C -1.826 172.808 174.900 -0.444 0.000 1.424 34 G CA -0.280 44.697 45.100 -0.204 0.000 1.029 34 G HN 0.178 nan 8.290 nan 0.000 0.518 35 F N 0.873 120.748 119.950 -0.125 0.000 2.443 35 F HA 0.565 5.092 4.527 0.000 0.000 0.335 35 F C 0.598 176.295 175.800 -0.171 0.000 1.104 35 F CA -0.526 57.367 58.000 -0.180 0.000 1.013 35 F CB 2.907 41.730 39.000 -0.295 0.000 1.136 35 F HN 0.224 nan 8.300 nan 0.000 0.470 36 T N 4.939 119.413 114.554 -0.132 0.000 2.842 36 T HA 0.361 4.711 4.350 0.000 0.000 0.308 36 T C -0.889 173.693 174.700 -0.196 0.000 1.041 36 T CA -0.415 61.508 62.100 -0.295 0.000 0.964 36 T CB 0.704 69.082 68.868 -0.817 0.000 0.972 36 T HN 0.321 nan 8.240 nan 0.000 0.460 37 L N 4.054 125.278 121.223 0.002 0.000 2.265 37 L HA 0.387 4.727 4.340 0.000 0.000 0.288 37 L C 1.019 178.015 176.870 0.210 0.000 1.058 37 L CA 0.372 55.302 54.840 0.151 0.000 0.809 37 L CB 0.876 43.040 42.059 0.174 0.000 1.179 37 L HN 0.618 nan 8.230 nan 0.000 0.429 38 Q N 1.936 121.815 119.800 0.132 0.000 2.324 38 Q HA 0.211 4.551 4.340 0.000 0.000 0.207 38 Q C -0.472 175.392 176.000 -0.227 0.000 0.928 38 Q CA 0.430 56.236 55.803 0.005 0.000 0.890 38 Q CB 0.736 29.477 28.738 0.005 0.000 1.001 38 Q HN 0.694 nan 8.270 nan 0.000 0.517 39 D N -0.915 119.434 120.400 -0.085 0.000 2.769 39 D HA 0.270 4.910 4.640 0.000 0.000 0.219 39 D C -1.642 174.750 176.300 0.153 0.000 1.245 39 D CA -0.407 53.502 54.000 -0.151 0.000 0.801 39 D CB 1.530 42.279 40.800 -0.085 0.000 1.598 39 D HN -0.053 nan 8.370 nan 0.000 0.485 40 I N 3.736 124.474 120.570 0.281 0.000 2.291 40 I HA 0.160 4.330 4.170 0.000 0.000 0.292 40 I C 1.404 177.677 176.117 0.260 0.000 1.064 40 I CA -0.531 60.879 61.300 0.183 0.000 1.269 40 I CB 1.488 39.476 38.000 -0.020 0.000 1.418 40 I HN 0.269 nan 8.210 nan 0.000 0.485 41 V N 5.199 125.214 119.914 0.169 0.000 2.346 41 V HA -0.012 4.108 4.120 0.000 0.000 0.244 41 V C 0.782 177.016 176.094 0.233 0.000 1.037 41 V CA 1.284 63.686 62.300 0.170 0.000 1.029 41 V CB -0.338 31.541 31.823 0.093 0.000 0.663 41 V HN 0.703 nan 8.190 nan 0.000 0.454 42 K N -0.647 119.861 120.400 0.180 0.000 2.542 42 K HA 0.662 4.983 4.320 0.000 0.000 0.259 42 K C -1.719 174.915 176.600 0.058 0.000 0.932 42 K CA -0.286 56.112 56.287 0.185 0.000 0.820 42 K CB 2.228 34.790 32.500 0.103 0.000 1.345 42 K HN 0.142 nan 8.250 nan 0.000 0.432 43 A N 2.849 125.727 122.820 0.096 0.000 2.332 43 A HA 0.326 4.647 4.320 0.000 0.000 0.300 43 A C -1.558 176.056 177.584 0.050 0.000 1.153 43 A CA -0.601 51.429 52.037 -0.011 0.000 0.764 43 A CB 1.154 20.104 19.000 -0.084 0.000 1.174 43 A HN 0.659 nan 8.150 nan 0.000 0.467 44 D N 2.685 123.085 120.400 0.001 0.000 2.412 44 D HA 0.250 4.890 4.640 0.000 0.000 0.224 44 D C 1.229 177.527 176.300 -0.004 0.000 1.093 44 D CA 0.328 54.333 54.000 0.009 0.000 0.850 44 D CB 1.229 42.026 40.800 -0.006 0.000 1.046 44 D HN 0.433 nan 8.370 nan 0.000 0.507 45 S N 1.414 117.122 115.700 0.014 0.000 2.561 45 S HA -0.121 4.349 4.470 0.000 0.000 0.225 45 S C 1.711 176.309 174.600 -0.004 0.000 0.977 45 S CA 0.644 58.846 58.200 0.003 0.000 0.926 45 S CB -0.106 63.102 63.200 0.014 0.000 0.769 45 S HN 0.345 nan 8.310 nan 0.000 0.533 46 S N 1.561 117.260 115.700 -0.001 0.000 2.496 46 S HA -0.020 4.451 4.470 0.000 0.000 0.224 46 S C 1.616 176.208 174.600 -0.012 0.000 0.996 46 S CA 0.854 59.051 58.200 -0.005 0.000 0.927 46 S CB -0.647 62.553 63.200 0.000 0.000 0.774 46 S HN 0.740 nan 8.310 nan 0.000 0.524 47 T N -2.463 112.079 114.554 -0.020 0.000 3.058 47 T HA 0.297 4.647 4.350 0.000 0.000 0.278 47 T C 0.054 174.727 174.700 -0.044 0.000 0.974 47 T CA -0.228 61.855 62.100 -0.029 0.000 0.893 47 T CB -0.415 68.436 68.868 -0.029 0.000 1.138 47 T HN 0.217 nan 8.240 nan 0.000 0.529 48 N N 2.382 121.053 118.700 -0.049 0.000 2.696 48 N HA -0.128 4.612 4.740 0.000 0.000 0.256 48 N C -0.988 174.448 175.510 -0.122 0.000 1.031 48 N CA 0.900 53.906 53.050 -0.073 0.000 0.730 48 N CB -1.198 37.255 38.487 -0.058 0.000 0.894 48 N HN 0.771 nan 8.380 nan 0.000 0.544 49 E N -0.702 119.418 120.200 -0.133 0.000 2.248 49 E HA 0.656 5.006 4.350 0.000 0.000 0.267 49 E C -0.564 175.898 176.600 -0.231 0.000 0.877 49 E CA -0.882 55.400 56.400 -0.197 0.000 0.759 49 E CB 2.353 31.984 29.700 -0.115 0.000 1.182 49 E HN -0.036 nan 8.360 nan 0.000 0.418 50 V N 2.273 121.941 119.914 -0.410 0.000 2.680 50 V HA 0.314 4.435 4.120 0.000 0.000 0.309 50 V C -1.030 174.963 176.094 -0.169 0.000 1.052 50 V CA -0.894 61.201 62.300 -0.341 0.000 0.908 50 V CB 2.151 33.687 31.823 -0.479 0.000 1.001 50 V HN 0.641 nan 8.190 nan 0.000 0.431 51 D N 4.031 124.412 120.400 -0.031 0.000 2.308 51 D HA 0.665 5.305 4.640 0.000 0.000 0.242 51 D C -0.636 175.746 176.300 0.135 0.000 1.059 51 D CA -0.046 54.006 54.000 0.088 0.000 0.830 51 D CB 1.800 42.638 40.800 0.063 0.000 1.161 51 D HN 0.284 nan 8.370 nan 0.000 0.494 52 L N 1.107 122.477 121.223 0.244 0.000 2.333 52 L HA 0.670 5.011 4.340 0.000 0.000 0.269 52 L C -0.528 176.495 176.870 0.255 0.000 1.010 52 L CA -1.246 53.754 54.840 0.266 0.000 0.818 52 L CB 2.121 44.395 42.059 0.359 0.000 1.306 52 L HN -0.024 nan 8.230 nan 0.000 0.430 53 V N 2.166 122.200 119.914 0.200 0.000 2.487 53 V HA 0.572 4.693 4.120 0.000 0.000 0.298 53 V C -1.099 175.076 176.094 0.135 0.000 1.028 53 V CA -0.526 61.811 62.300 0.061 0.000 0.860 53 V CB 1.447 33.270 31.823 -0.001 0.000 0.991 53 V HN 0.707 nan 8.190 nan 0.000 0.427 54 Y N 3.625 123.956 120.300 0.052 0.000 2.656 54 Y HA 0.812 5.362 4.550 0.000 0.000 0.334 54 Y C -1.289 174.642 175.900 0.051 0.000 1.179 54 Y CA -1.970 56.132 58.100 0.003 0.000 1.050 54 Y CB 1.237 39.717 38.460 0.033 0.000 1.308 54 Y HN 0.627 nan 8.280 nan 0.000 0.456 55 Y N -0.844 119.519 120.300 0.104 0.000 2.549 55 Y HA 0.769 5.320 4.550 0.000 0.000 0.339 55 Y C -0.739 175.182 175.900 0.034 0.000 1.053 55 Y CA -1.511 56.578 58.100 -0.018 0.000 1.105 55 Y CB 2.059 40.458 38.460 -0.102 0.000 1.258 55 Y HN 0.794 nan 8.280 nan 0.000 0.478 56 E N 2.298 122.525 120.200 0.046 0.000 2.182 56 E HA 0.154 4.504 4.350 0.000 0.000 0.258 56 E C -1.423 175.033 176.600 -0.240 0.000 0.879 56 E CA -0.776 55.431 56.400 -0.322 0.000 0.754 56 E CB 1.315 30.784 29.700 -0.384 0.000 1.162 56 E HN 0.836 nan 8.360 nan 0.000 0.419 57 Q N 3.897 123.573 119.800 -0.206 0.000 2.296 57 Q HA 0.111 4.452 4.340 0.000 0.000 0.262 57 Q C -0.924 175.018 176.000 -0.097 0.000 0.981 57 Q CA 0.076 55.815 55.803 -0.107 0.000 0.905 57 Q CB 0.856 29.566 28.738 -0.048 0.000 1.186 57 Q HN 0.542 nan 8.270 nan 0.000 0.399 58 Q N 3.677 123.486 119.800 0.016 0.000 2.333 58 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 58 Q C -1.051 175.087 176.000 0.229 0.000 1.012 58 Q CA -0.612 55.302 55.803 0.186 0.000 0.824 58 Q CB 2.415 31.389 28.738 0.392 0.000 1.290 58 Q HN 0.485 nan 8.270 nan 0.000 0.449 59 R N 1.723 122.376 120.500 0.255 0.000 2.686 59 R HA 0.638 4.978 4.340 0.000 0.000 0.283 59 R C -1.511 175.002 176.300 0.355 0.000 0.978 59 R CA -0.633 55.544 56.100 0.127 0.000 0.897 59 R CB 1.787 32.094 30.300 0.013 0.000 1.192 59 R HN 0.755 nan 8.270 nan 0.000 0.457 60 W N 0.687 122.016 121.300 0.049 0.000 2.959 60 W HA 0.571 5.231 4.660 0.000 0.000 0.358 60 W C -1.841 174.679 176.519 0.002 0.000 1.228 60 W CA -1.012 56.361 57.345 0.047 0.000 1.183 60 W CB 1.069 30.604 29.460 0.125 0.000 1.467 60 W HN 0.264 nan 8.180 nan 0.000 0.578 61 K N 1.717 122.215 120.400 0.162 0.000 2.468 61 K HA 0.651 4.971 4.320 0.000 0.000 0.252 61 K C -1.890 174.726 176.600 0.027 0.000 0.932 61 K CA -0.678 55.603 56.287 -0.009 0.000 0.794 61 K CB 1.749 34.220 32.500 -0.048 0.000 1.241 61 K HN 0.743 nan 8.250 nan 0.000 0.428 62 L N 3.778 124.975 121.223 -0.043 0.000 2.362 62 L HA 0.343 4.683 4.340 0.000 0.000 0.275 62 L C 0.952 177.773 176.870 -0.083 0.000 0.998 62 L CA -1.033 53.733 54.840 -0.123 0.000 0.820 62 L CB 1.718 43.631 42.059 -0.244 0.000 1.270 62 L HN 0.683 nan 8.230 nan 0.000 0.415 63 N N 0.838 119.497 118.700 -0.068 0.000 2.104 63 N HA -0.161 4.579 4.740 0.000 0.000 0.190 63 N C 1.753 177.266 175.510 0.006 0.000 1.024 63 N CA 1.725 54.760 53.050 -0.025 0.000 0.853 63 N CB -0.049 38.434 38.487 -0.007 0.000 1.008 63 N HN 0.737 nan 8.380 nan 0.000 0.424 64 S N 0.246 115.945 115.700 -0.001 0.000 2.469 64 S HA -0.028 4.442 4.470 0.000 0.000 0.238 64 S C 1.663 176.315 174.600 0.087 0.000 0.998 64 S CA 0.596 58.827 58.200 0.052 0.000 0.957 64 S CB -0.346 62.897 63.200 0.072 0.000 0.764 64 S HN 0.271 nan 8.310 nan 0.000 0.514 65 L N 0.173 121.443 121.223 0.078 0.000 2.700 65 L HA 0.391 4.731 4.340 0.000 0.000 0.234 65 L C 0.450 177.459 176.870 0.231 0.000 1.156 65 L CA -0.172 54.766 54.840 0.164 0.000 0.946 65 L CB -0.235 41.914 42.059 0.150 0.000 1.216 65 L HN 0.261 nan 8.230 nan 0.000 0.493 66 M N 0.251 119.938 119.600 0.144 0.000 2.250 66 M HA 0.279 4.759 4.480 0.000 0.000 0.344 66 M C -0.691 175.782 176.300 0.288 0.000 1.150 66 M CA -0.019 55.338 55.300 0.095 0.000 1.147 66 M CB 0.967 33.574 32.600 0.012 0.000 1.498 66 M HN 0.139 nan 8.290 nan 0.000 0.461 67 W N 1.121 122.458 121.300 0.061 0.000 3.074 67 W HA 0.542 5.203 4.660 0.001 0.000 0.332 67 W C -1.989 174.625 176.519 0.158 0.000 1.253 67 W CA -0.991 56.409 57.345 0.091 0.000 1.180 67 W CB 0.551 29.993 29.460 -0.029 0.000 1.445 67 W HN 0.403 nan 8.180 nan 0.000 0.573 68 D N 2.174 122.804 120.400 0.384 0.000 2.317 68 D HA 0.379 5.019 4.640 0.000 0.000 0.234 68 D C -1.533 175.004 176.300 0.395 0.000 1.112 68 D CA -2.569 51.563 54.000 0.219 0.000 0.840 68 D CB 2.085 42.989 40.800 0.174 0.000 1.078 68 D HN 0.057 nan 8.370 nan 0.000 0.486 69 P HA -0.106 nan 4.420 nan 0.000 0.218 69 P C 0.720 178.157 177.300 0.228 0.000 1.146 69 P CA 0.896 64.159 63.100 0.272 0.000 0.813 69 P CB 0.309 31.977 31.700 -0.053 0.000 0.778 70 N N -0.475 118.296 118.700 0.118 0.000 2.223 70 N HA -0.131 4.609 4.740 0.000 0.000 0.185 70 N C 1.279 176.806 175.510 0.029 0.000 1.016 70 N CA 0.904 53.990 53.050 0.060 0.000 0.863 70 N CB -0.431 38.070 38.487 0.023 0.000 0.983 70 N HN 0.325 nan 8.380 nan 0.000 0.429 71 E N -1.205 119.012 120.200 0.028 0.000 2.502 71 E HA -0.053 4.298 4.350 0.000 0.000 0.194 71 E C -0.339 175.926 176.600 -0.558 0.000 1.062 71 E CA 0.467 56.725 56.400 -0.236 0.000 0.867 71 E CB 0.186 29.711 29.700 -0.292 0.000 0.888 71 E HN 0.539 nan 8.360 nan 0.000 0.510 72 Y N -0.118 120.222 120.300 0.067 0.000 2.685 72 Y HA 0.292 4.842 4.550 0.000 0.000 0.284 72 Y C 0.868 176.794 175.900 0.043 0.000 0.944 72 Y CA -0.523 57.591 58.100 0.024 0.000 1.107 72 Y CB 1.208 39.650 38.460 -0.029 0.000 1.188 72 Y HN 0.040 nan 8.280 nan 0.000 0.635 73 G N 1.829 110.694 108.800 0.108 0.000 2.341 73 G HA2 -0.444 3.516 3.960 0.000 0.000 0.292 73 G HA3 -0.444 3.516 3.960 0.000 0.000 0.292 73 G C 0.542 175.506 174.900 0.107 0.000 1.021 73 G CA 0.950 46.105 45.100 0.091 0.000 0.905 73 G HN 0.783 nan 8.290 nan 0.000 0.508 74 N N -2.001 116.772 118.700 0.121 0.000 2.708 74 N HA -0.214 4.527 4.740 0.000 0.000 0.249 74 N C 0.420 176.020 175.510 0.149 0.000 1.097 74 N CA 1.320 54.433 53.050 0.105 0.000 0.710 74 N CB -1.357 37.159 38.487 0.048 0.000 1.032 74 N HN 0.844 nan 8.380 nan 0.000 0.551 75 I N 0.626 121.342 120.570 0.243 0.000 2.581 75 I HA -0.017 4.153 4.170 0.000 0.000 0.285 75 I C 1.767 178.175 176.117 0.484 0.000 1.129 75 I CA 0.738 62.225 61.300 0.311 0.000 1.397 75 I CB 0.581 38.730 38.000 0.247 0.000 1.399 75 I HN 0.361 nan 8.210 nan 0.000 0.537 76 T N 0.452 115.208 114.554 0.337 0.000 3.014 76 T HA 0.206 4.556 4.350 0.000 0.000 0.250 76 T C -0.045 174.897 174.700 0.403 0.000 1.060 76 T CA -0.033 62.219 62.100 0.255 0.000 1.040 76 T CB -0.185 68.749 68.868 0.110 0.000 0.971 76 T HN 0.721 nan 8.240 nan 0.000 0.497 77 D N 0.399 121.094 120.400 0.492 0.000 2.671 77 D HA 0.555 5.196 4.640 0.000 0.000 0.273 77 D C -1.060 175.493 176.300 0.422 0.000 1.264 77 D CA -1.126 53.118 54.000 0.407 0.000 0.788 77 D CB 0.645 41.525 40.800 0.133 0.000 1.324 77 D HN 0.288 nan 8.370 nan 0.000 0.424 78 F N -2.979 117.090 119.950 0.197 0.000 2.693 78 F HA 0.784 5.311 4.527 0.001 0.000 0.309 78 F C -1.202 174.642 175.800 0.074 0.000 1.129 78 F CA -1.337 56.715 58.000 0.087 0.000 0.948 78 F CB 1.283 40.283 39.000 -0.000 0.000 1.315 78 F HN 0.195 nan 8.300 nan 0.000 0.447 79 R N 0.823 121.478 120.500 0.259 0.000 2.404 79 R HA 0.731 5.071 4.340 0.000 0.000 0.291 79 R C -0.728 175.744 176.300 0.287 0.000 1.025 79 R CA -0.383 55.813 56.100 0.161 0.000 0.991 79 R CB 1.567 31.934 30.300 0.112 0.000 1.053 79 R HN 0.882 nan 8.270 nan 0.000 0.479 80 T N 0.401 115.063 114.554 0.180 0.000 2.923 80 T HA 0.257 4.607 4.350 0.000 0.000 0.311 80 T C -0.872 173.857 174.700 0.048 0.000 1.183 80 T CA -0.559 61.658 62.100 0.195 0.000 1.020 80 T CB 1.204 70.302 68.868 0.384 0.000 1.165 80 T HN 0.509 nan 8.240 nan 0.000 0.482 81 S N 2.294 118.001 115.700 0.012 0.000 2.552 81 S HA 0.298 4.768 4.470 0.000 0.000 0.289 81 S C 1.690 176.219 174.600 -0.119 0.000 1.304 81 S CA 0.241 58.415 58.200 -0.044 0.000 1.063 81 S CB 0.184 63.356 63.200 -0.046 0.000 0.848 81 S HN 0.890 nan 8.310 nan 0.000 0.499 82 A N 4.906 127.623 122.820 -0.171 0.000 2.076 82 A HA 0.076 4.396 4.320 0.000 0.000 0.220 82 A C 2.294 179.747 177.584 -0.219 0.000 1.160 82 A CA 1.699 53.554 52.037 -0.303 0.000 0.653 82 A CB -1.091 17.563 19.000 -0.577 0.000 0.801 82 A HN 1.242 nan 8.150 nan 0.000 0.455 83 A N -0.165 122.561 122.820 -0.156 0.000 2.067 83 A HA -0.086 4.234 4.320 0.000 0.000 0.219 83 A C 1.454 178.945 177.584 -0.154 0.000 1.158 83 A CA 1.513 53.474 52.037 -0.127 0.000 0.661 83 A CB -0.339 18.608 19.000 -0.087 0.000 0.801 83 A HN 0.430 nan 8.150 nan 0.000 0.452 84 D N -0.291 119.971 120.400 -0.230 0.000 2.347 84 D HA 0.108 4.748 4.640 0.000 0.000 0.215 84 D C 0.803 176.827 176.300 -0.460 0.000 0.976 84 D CA 0.823 54.572 54.000 -0.420 0.000 0.884 84 D CB -0.037 40.365 40.800 -0.662 0.000 0.915 84 D HN 0.740 nan 8.370 nan 0.000 0.526 85 I N -4.779 115.663 120.570 -0.213 0.000 3.074 85 I HA 0.471 4.641 4.170 0.000 0.000 0.310 85 I C -0.798 175.398 176.117 0.132 0.000 1.153 85 I CA -1.572 59.728 61.300 -0.001 0.000 0.993 85 I CB 1.801 39.856 38.000 0.091 0.000 1.237 85 I HN -0.237 nan 8.210 nan 0.000 0.443 86 W N 4.232 125.616 121.300 0.140 0.000 2.210 86 W HA 0.498 5.158 4.660 0.000 0.000 0.330 86 W C -0.340 176.230 176.519 0.085 0.000 1.334 86 W CA 0.779 58.210 57.345 0.143 0.000 1.227 86 W CB 0.836 30.484 29.460 0.314 0.000 1.178 86 W HN 0.781 nan 8.180 nan 0.000 0.560 87 T N 4.802 118.748 114.554 -1.013 0.000 2.906 87 T HA 0.574 4.924 4.350 0.000 0.000 0.295 87 T C -2.644 170.923 174.700 -1.888 0.000 1.061 87 T CA -2.144 59.228 62.100 -1.214 0.000 1.000 87 T CB 1.728 70.271 68.868 -0.542 0.000 1.103 87 T HN 0.338 nan 8.240 nan 0.000 0.486 88 P HA 0.244 nan 4.420 nan 0.000 0.278 88 P C -0.442 176.646 177.300 -0.354 0.000 1.238 88 P CA -0.256 62.307 63.100 -0.894 0.000 0.794 88 P CB 0.619 32.028 31.700 -0.486 0.000 0.955 89 D N 2.723 123.076 120.400 -0.078 0.000 2.994 89 D HA 0.055 4.695 4.640 0.000 0.000 0.240 89 D C 0.158 176.550 176.300 0.153 0.000 1.195 89 D CA -0.290 53.743 54.000 0.055 0.000 0.957 89 D CB -0.479 40.411 40.800 0.151 0.000 1.105 89 D HN 0.075 nan 8.370 nan 0.000 0.477 90 I N 1.300 121.952 120.570 0.137 0.000 2.517 90 I HA 0.114 4.284 4.170 0.000 0.000 0.285 90 I C 0.532 176.823 176.117 0.291 0.000 1.106 90 I CA 0.173 61.614 61.300 0.235 0.000 1.402 90 I CB 0.288 38.421 38.000 0.220 0.000 1.399 90 I HN 0.016 nan 8.210 nan 0.000 0.535 91 T N 5.332 120.094 114.554 0.347 0.000 2.886 91 T HA 0.601 4.951 4.350 0.000 0.000 0.292 91 T C 0.012 174.869 174.700 0.260 0.000 1.012 91 T CA -0.582 61.688 62.100 0.283 0.000 0.982 91 T CB 1.977 70.995 68.868 0.250 0.000 1.018 91 T HN 0.680 nan 8.240 nan 0.000 0.451 92 A N 1.798 124.675 122.820 0.096 0.000 2.450 92 A HA 0.347 4.667 4.320 0.000 0.000 0.255 92 A C 0.559 178.128 177.584 -0.025 0.000 1.096 92 A CA -0.222 51.636 52.037 -0.297 0.000 0.778 92 A CB -0.146 18.612 19.000 -0.404 0.000 1.031 92 A HN 1.084 nan 8.150 nan 0.000 0.494 93 Y N 2.531 122.759 120.300 -0.120 0.000 2.395 93 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 93 Y C 1.698 177.633 175.900 0.059 0.000 1.123 93 Y CA 1.638 59.788 58.100 0.082 0.000 1.227 93 Y CB 0.348 38.840 38.460 0.052 0.000 1.012 93 Y HN 0.651 nan 8.280 nan 0.000 0.552 94 S N -0.246 115.419 115.700 -0.060 0.000 2.751 94 S HA 0.242 4.713 4.470 0.000 0.000 0.247 94 S C -0.002 174.604 174.600 0.010 0.000 1.103 94 S CA -0.261 57.894 58.200 -0.077 0.000 1.090 94 S CB -0.661 62.560 63.200 0.035 0.000 0.928 94 S HN 0.314 nan 8.310 nan 0.000 0.502 95 S N 1.344 117.031 115.700 -0.022 0.000 2.579 95 S HA 0.348 4.818 4.470 0.000 0.000 0.275 95 S C 0.994 175.588 174.600 -0.011 0.000 1.345 95 S CA 0.346 58.562 58.200 0.027 0.000 1.031 95 S CB 0.853 64.053 63.200 -0.001 0.000 0.892 95 S HN 0.669 nan 8.310 nan 0.000 0.529 96 T N -1.126 113.433 114.554 0.008 0.000 3.040 96 T HA 0.412 4.762 4.350 0.000 0.000 0.266 96 T C 0.388 175.075 174.700 -0.022 0.000 1.005 96 T CA -0.525 61.562 62.100 -0.021 0.000 0.906 96 T CB -0.146 68.707 68.868 -0.025 0.000 1.082 96 T HN 0.693 nan 8.240 nan 0.000 0.531 97 R N 0.741 121.236 120.500 -0.008 0.000 2.710 97 R HA 0.516 4.856 4.340 0.000 0.000 0.270 97 R C -3.213 173.081 176.300 -0.011 0.000 1.021 97 R CA -2.018 54.074 56.100 -0.013 0.000 0.889 97 R CB 1.247 31.546 30.300 -0.002 0.000 1.243 97 R HN 0.018 nan 8.270 nan 0.000 0.464 98 P HA 0.004 nan 4.420 nan 0.000 0.265 98 P C -0.456 176.848 177.300 0.007 0.000 1.193 98 P CA -0.232 62.855 63.100 -0.023 0.000 0.765 98 P CB 0.456 32.137 31.700 -0.030 0.000 0.823 99 V N 4.184 124.113 119.914 0.025 0.000 2.694 99 V HA -0.092 4.028 4.120 0.000 0.000 0.306 99 V C 0.782 176.887 176.094 0.018 0.000 1.054 99 V CA 0.621 62.950 62.300 0.049 0.000 1.161 99 V CB -0.214 31.660 31.823 0.086 0.000 0.916 99 V HN 0.516 nan 8.190 nan 0.000 0.490 100 Q N 3.051 122.854 119.800 0.005 0.000 2.290 100 Q HA 0.460 4.800 4.340 0.000 0.000 0.259 100 Q C -0.842 175.139 176.000 -0.031 0.000 0.941 100 Q CA -0.612 55.184 55.803 -0.012 0.000 0.912 100 Q CB 2.050 30.780 28.738 -0.013 0.000 1.244 100 Q HN 0.606 nan 8.270 nan 0.000 0.441 101 V N 4.844 124.743 119.914 -0.024 0.000 2.461 101 V HA 0.088 4.208 4.120 0.000 0.000 0.275 101 V C 0.745 176.813 176.094 -0.042 0.000 1.047 101 V CA 0.157 62.437 62.300 -0.034 0.000 0.955 101 V CB 0.845 32.666 31.823 -0.002 0.000 0.988 101 V HN 0.786 nan 8.190 nan 0.000 0.471 102 L N 3.789 124.973 121.223 -0.066 0.000 2.766 102 L HA 0.258 4.599 4.340 0.000 0.000 0.242 102 L C 0.771 177.604 176.870 -0.063 0.000 1.136 102 L CA 0.174 54.976 54.840 -0.063 0.000 0.933 102 L CB 0.493 42.505 42.059 -0.077 0.000 1.241 102 L HN 0.771 nan 8.230 nan 0.000 0.522 103 S N -1.334 114.326 115.700 -0.066 0.000 2.634 103 S HA 0.730 5.200 4.470 0.000 0.000 0.296 103 S C -2.813 171.776 174.600 -0.019 0.000 1.104 103 S CA -1.405 56.756 58.200 -0.065 0.000 0.920 103 S CB 1.525 64.654 63.200 -0.118 0.000 1.111 103 S HN -0.222 nan 8.310 nan 0.000 0.493 104 P HA 0.239 nan 4.420 nan 0.000 0.268 104 P C -0.911 176.464 177.300 0.124 0.000 1.205 104 P CA -0.188 62.937 63.100 0.041 0.000 0.771 104 P CB 0.130 31.847 31.700 0.028 0.000 0.858 105 Q N 2.079 121.964 119.800 0.141 0.000 3.027 105 Q HA 0.313 4.653 4.340 0.000 0.000 0.260 105 Q C -0.359 175.727 176.000 0.143 0.000 1.379 105 Q CA 0.115 56.061 55.803 0.239 0.000 1.038 105 Q CB -0.404 28.413 28.738 0.133 0.000 1.578 105 Q HN 0.444 nan 8.270 nan 0.000 0.571 106 I N 0.460 121.175 120.570 0.242 0.000 2.582 106 I HA 0.636 4.806 4.170 0.000 0.000 0.292 106 I C -0.532 175.705 176.117 0.199 0.000 1.066 106 I CA -0.888 60.484 61.300 0.120 0.000 1.053 106 I CB 2.024 40.075 38.000 0.085 0.000 1.241 106 I HN 0.259 nan 8.210 nan 0.000 0.421 107 A N 5.238 128.092 122.820 0.057 0.000 2.387 107 A HA 0.924 5.244 4.320 0.000 0.000 0.303 107 A C -1.094 176.472 177.584 -0.030 0.000 1.145 107 A CA -0.622 51.448 52.037 0.054 0.000 0.801 107 A CB 1.814 20.752 19.000 -0.104 0.000 1.342 107 A HN 0.394 nan 8.150 nan 0.000 0.440 108 V N 0.726 120.586 119.914 -0.090 0.000 2.448 108 V HA 0.508 4.629 4.120 0.000 0.000 0.295 108 V C -0.586 175.346 176.094 -0.269 0.000 1.025 108 V CA -0.457 61.751 62.300 -0.154 0.000 0.859 108 V CB 1.398 33.162 31.823 -0.098 0.000 0.988 108 V HN 0.632 nan 8.190 nan 0.000 0.431 109 V N 3.741 123.401 119.914 -0.425 0.000 2.513 109 V HA 0.583 4.704 4.120 0.000 0.000 0.299 109 V C 0.220 176.151 176.094 -0.271 0.000 1.035 109 V CA -0.286 61.752 62.300 -0.436 0.000 0.889 109 V CB 2.163 33.597 31.823 -0.648 0.000 0.988 109 V HN 0.942 nan 8.190 nan 0.000 0.440 110 T N 1.960 116.389 114.554 -0.207 0.000 2.918 110 T HA 0.316 4.666 4.350 0.000 0.000 0.286 110 T C 1.041 175.368 174.700 -0.622 0.000 1.026 110 T CA -0.122 61.827 62.100 -0.251 0.000 1.031 110 T CB 1.251 69.948 68.868 -0.285 0.000 1.046 110 T HN 0.993 nan 8.240 nan 0.000 0.479 111 H N 0.694 119.108 119.070 -1.093 0.000 2.489 111 H HA -0.078 4.478 4.556 0.000 0.000 0.293 111 H C 1.417 176.236 175.328 -0.847 0.000 1.066 111 H CA 1.786 56.722 56.048 -1.854 0.000 1.305 111 H CB -0.167 28.589 29.762 -1.676 0.000 1.386 111 H HN 0.548 nan 8.280 nan 0.000 0.551 112 D N -0.011 119.732 120.400 -1.095 0.000 2.378 112 D HA 0.023 4.663 4.640 0.000 0.000 0.227 112 D C 1.717 177.808 176.300 -0.349 0.000 1.012 112 D CA 0.704 54.341 54.000 -0.606 0.000 0.905 112 D CB -0.561 39.910 40.800 -0.548 0.000 0.895 112 D HN 0.702 nan 8.370 nan 0.000 0.532 113 G N 0.005 108.611 108.800 -0.323 0.000 2.175 113 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 113 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 113 G C 0.324 175.107 174.900 -0.194 0.000 0.982 113 G CA 0.341 45.341 45.100 -0.167 0.000 0.641 113 G HN 0.821 nan 8.290 nan 0.000 0.527 114 S N -0.605 114.937 115.700 -0.264 0.000 2.584 114 S HA 0.744 5.215 4.470 0.000 0.000 0.273 114 S C 0.006 174.377 174.600 -0.381 0.000 1.311 114 S CA -0.189 57.836 58.200 -0.292 0.000 1.034 114 S CB 2.699 65.747 63.200 -0.253 0.000 0.939 114 S HN 1.076 nan 8.310 nan 0.000 0.513 115 V N 3.694 123.246 119.914 -0.604 0.000 2.680 115 V HA 0.587 4.707 4.120 0.000 0.000 0.309 115 V C -0.307 175.347 176.094 -0.734 0.000 1.052 115 V CA -0.753 61.086 62.300 -0.769 0.000 0.908 115 V CB 1.786 32.830 31.823 -1.299 0.000 1.001 115 V HN 1.038 nan 8.190 nan 0.000 0.431 116 M N 4.902 124.233 119.600 -0.448 0.000 2.395 116 M HA 0.717 5.198 4.480 0.000 0.000 0.307 116 M C -2.362 173.907 176.300 -0.051 0.000 1.091 116 M CA -0.535 54.621 55.300 -0.240 0.000 0.919 116 M CB 1.981 34.495 32.600 -0.142 0.000 1.662 116 M HN 0.661 nan 8.290 nan 0.000 0.440 117 F N 6.366 126.235 119.950 -0.134 0.000 2.573 117 F HA 0.586 5.114 4.527 0.001 0.000 0.316 117 F C -1.830 173.976 175.800 0.009 0.000 1.148 117 F CA -1.117 56.871 58.000 -0.019 0.000 0.940 117 F CB 1.412 40.494 39.000 0.136 0.000 1.214 117 F HN 0.499 nan 8.300 nan 0.000 0.448 118 I N 8.100 128.410 120.570 -0.435 0.000 2.862 118 I HA 0.235 4.405 4.170 0.000 0.000 0.285 118 I C -2.508 173.296 176.117 -0.522 0.000 1.339 118 I CA -1.549 59.521 61.300 -0.384 0.000 1.002 118 I CB 1.041 38.916 38.000 -0.208 0.000 1.618 118 I HN 0.286 nan 8.210 nan 0.000 0.593 119 P HA 0.247 nan 4.420 nan 0.000 0.276 119 P C -0.352 176.809 177.300 -0.231 0.000 1.235 119 P CA -0.050 62.741 63.100 -0.516 0.000 0.772 119 P CB 1.685 33.070 31.700 -0.525 0.000 0.871 120 A N 4.113 126.826 122.820 -0.177 0.000 2.310 120 A HA 0.506 4.826 4.320 0.000 0.000 0.299 120 A C -0.121 177.336 177.584 -0.212 0.000 1.147 120 A CA -0.340 51.621 52.037 -0.127 0.000 0.818 120 A CB 0.610 19.567 19.000 -0.070 0.000 1.096 120 A HN 0.600 nan 8.150 nan 0.000 0.495 121 Q N 0.537 120.107 119.800 -0.384 0.000 2.377 121 Q HA 0.421 4.762 4.340 0.000 0.000 0.279 121 Q C -1.018 174.750 176.000 -0.387 0.000 1.049 121 Q CA -0.748 54.826 55.803 -0.381 0.000 0.825 121 Q CB 2.934 31.394 28.738 -0.464 0.000 1.401 121 Q HN 0.781 nan 8.270 nan 0.000 0.404 122 R N 2.039 122.442 120.500 -0.162 0.000 2.338 122 R HA 0.551 4.891 4.340 0.000 0.000 0.317 122 R C -1.621 174.708 176.300 0.049 0.000 0.968 122 R CA -0.571 55.498 56.100 -0.051 0.000 0.849 122 R CB 0.812 31.103 30.300 -0.016 0.000 1.128 122 R HN 0.555 nan 8.270 nan 0.000 0.448 123 L N 2.806 124.135 121.223 0.178 0.000 2.362 123 L HA 0.459 4.799 4.340 0.000 0.000 0.275 123 L C -1.192 175.839 176.870 0.270 0.000 0.998 123 L CA -0.021 54.978 54.840 0.267 0.000 0.820 123 L CB 2.395 44.737 42.059 0.471 0.000 1.270 123 L HN 0.519 nan 8.230 nan 0.000 0.415 124 S N 5.213 121.029 115.700 0.194 0.000 2.480 124 S HA 0.755 5.225 4.470 0.000 0.000 0.286 124 S C -0.748 173.981 174.600 0.216 0.000 1.180 124 S CA -0.324 57.969 58.200 0.155 0.000 1.075 124 S CB 0.411 63.644 63.200 0.055 0.000 0.996 124 S HN 0.528 nan 8.310 nan 0.000 0.487 125 F N -0.071 119.876 119.950 -0.006 0.000 2.643 125 F HA 0.673 5.201 4.527 0.000 0.000 0.314 125 F C -0.828 174.956 175.800 -0.027 0.000 1.096 125 F CA -1.652 56.330 58.000 -0.030 0.000 0.953 125 F CB 0.990 39.960 39.000 -0.050 0.000 1.345 125 F HN 0.269 nan 8.300 nan 0.000 0.468 126 M N 3.155 122.712 119.600 -0.071 0.000 2.307 126 M HA 0.335 4.816 4.480 0.000 0.000 0.346 126 M C -0.807 175.352 176.300 -0.235 0.000 1.552 126 M CA 0.091 55.311 55.300 -0.132 0.000 1.116 126 M CB 0.339 32.933 32.600 -0.009 0.000 1.889 126 M HN 0.708 nan 8.290 nan 0.000 0.460 127 c N 3.942 122.354 118.600 -0.313 0.000 2.832 127 c HA 0.283 4.853 4.570 0.000 0.000 0.383 127 c C -1.149 172.860 174.090 -0.136 0.000 1.046 127 c CA -0.969 55.204 56.329 -0.261 0.000 1.242 127 c CB 1.310 43.477 42.510 -0.573 0.000 1.693 127 c HN 0.864 nan 8.230 nan 0.000 0.497 128 D N 6.922 127.287 120.400 -0.058 0.000 2.365 128 D HA 0.335 4.975 4.640 0.000 0.000 0.237 128 D C -1.342 174.936 176.300 -0.036 0.000 1.190 128 D CA -1.668 52.307 54.000 -0.041 0.000 0.867 128 D CB 1.472 42.255 40.800 -0.029 0.000 1.050 128 D HN 0.541 nan 8.370 nan 0.000 0.491 129 P HA 0.042 nan 4.420 nan 0.000 0.255 129 P C -0.148 177.094 177.300 -0.098 0.000 1.357 129 P CA -0.232 62.834 63.100 -0.058 0.000 0.839 129 P CB -0.250 31.458 31.700 0.013 0.000 1.356 130 T N 0.910 115.421 114.554 -0.071 0.000 2.866 130 T HA 0.285 4.635 4.350 0.000 0.000 0.293 130 T C 1.514 176.157 174.700 -0.095 0.000 1.005 130 T CA 1.559 63.621 62.100 -0.063 0.000 1.162 130 T CB -0.192 68.650 68.868 -0.044 0.000 0.968 130 T HN 0.400 nan 8.240 nan 0.000 0.530 131 G N 2.230 110.982 108.800 -0.081 0.000 2.179 131 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 131 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 131 G C 1.053 175.883 174.900 -0.117 0.000 0.990 131 G CA 0.098 45.144 45.100 -0.090 0.000 0.646 131 G HN 0.663 nan 8.290 nan 0.000 0.517 132 V N 2.103 121.933 119.914 -0.139 0.000 2.568 132 V HA -0.033 4.087 4.120 0.000 0.000 0.253 132 V C 1.958 178.049 176.094 -0.005 0.000 1.072 132 V CA 2.745 64.964 62.300 -0.136 0.000 1.084 132 V CB -0.188 31.578 31.823 -0.096 0.000 0.676 132 V HN 0.665 nan 8.190 nan 0.000 0.469 133 D N -0.074 120.328 120.400 0.003 0.000 2.538 133 D HA 0.120 4.760 4.640 0.000 0.000 0.234 133 D C 0.395 176.694 176.300 -0.001 0.000 1.191 133 D CA 0.619 54.630 54.000 0.018 0.000 0.828 133 D CB -0.096 40.717 40.800 0.022 0.000 0.981 133 D HN 0.557 nan 8.370 nan 0.000 0.490 134 S N -1.956 113.735 115.700 -0.015 0.000 2.618 134 S HA 0.304 4.774 4.470 0.000 0.000 0.277 134 S C 0.748 175.336 174.600 -0.020 0.000 1.138 134 S CA -0.832 57.356 58.200 -0.019 0.000 0.844 134 S CB 2.310 65.492 63.200 -0.029 0.000 1.127 134 S HN -0.062 nan 8.310 nan 0.000 0.474 135 E N 0.563 120.754 120.200 -0.016 0.000 2.118 135 E HA -0.184 4.166 4.350 0.000 0.000 0.195 135 E C 1.409 177.996 176.600 -0.022 0.000 0.992 135 E CA 1.689 58.081 56.400 -0.013 0.000 0.804 135 E CB -0.085 29.609 29.700 -0.010 0.000 0.741 135 E HN 0.772 nan 8.360 nan 0.000 0.458 136 E N -0.372 119.809 120.200 -0.032 0.000 2.216 136 E HA 0.037 4.388 4.350 0.000 0.000 0.192 136 E C 1.033 177.592 176.600 -0.069 0.000 0.988 136 E CA 0.331 56.706 56.400 -0.041 0.000 0.834 136 E CB 0.141 29.818 29.700 -0.039 0.000 0.772 136 E HN 0.354 nan 8.360 nan 0.000 0.479 137 G N 1.078 109.823 108.800 -0.092 0.000 2.741 137 G HA2 -0.137 3.824 3.960 0.000 0.000 0.222 137 G HA3 -0.137 3.824 3.960 0.000 0.000 0.222 137 G C -0.395 174.355 174.900 -0.251 0.000 1.364 137 G CA -0.420 44.574 45.100 -0.176 0.000 0.866 137 G HN 0.470 nan 8.290 nan 0.000 0.555 138 A N -1.247 121.284 122.820 -0.482 0.000 2.311 138 A HA 0.948 5.268 4.320 0.000 0.000 0.334 138 A C 0.191 177.547 177.584 -0.379 0.000 1.139 138 A CA 0.558 52.309 52.037 -0.478 0.000 0.830 138 A CB 1.702 20.295 19.000 -0.679 0.000 1.234 138 A HN 1.630 nan 8.150 nan 0.000 0.483 139 T N 0.584 115.053 114.554 -0.142 0.000 2.881 139 T HA 0.540 4.890 4.350 0.000 0.000 0.291 139 T C -0.874 173.893 174.700 0.111 0.000 0.990 139 T CA -0.178 61.933 62.100 0.017 0.000 0.976 139 T CB 0.567 69.439 68.868 0.007 0.000 0.970 139 T HN 0.749 nan 8.240 nan 0.000 0.438 140 c N 2.218 120.967 118.600 0.248 0.000 2.971 140 c HA 1.038 5.608 4.570 0.000 0.000 0.310 140 c C -0.171 174.074 174.090 0.259 0.000 1.285 140 c CA -0.617 55.883 56.329 0.284 0.000 1.593 140 c CB 1.434 44.179 42.510 0.392 0.000 2.076 140 c HN 1.080 nan 8.230 nan 0.000 0.472 141 A N 0.382 123.362 122.820 0.266 0.000 2.594 141 A HA 0.869 5.189 4.320 0.000 0.000 0.295 141 A C -1.619 175.991 177.584 0.043 0.000 1.071 141 A CA -0.444 51.649 52.037 0.094 0.000 0.685 141 A CB 1.581 20.615 19.000 0.056 0.000 1.285 141 A HN 1.551 nan 8.150 nan 0.000 0.405 142 V N 1.634 121.427 119.914 -0.202 0.000 2.777 142 V HA 0.575 4.695 4.120 0.000 0.000 0.306 142 V C -1.194 174.687 176.094 -0.355 0.000 1.112 142 V CA -0.718 61.374 62.300 -0.347 0.000 0.917 142 V CB 1.998 33.312 31.823 -0.848 0.000 1.018 142 V HN 0.917 nan 8.190 nan 0.000 0.426 143 K N 5.630 125.877 120.400 -0.255 0.000 2.130 143 K HA 0.638 4.958 4.320 0.000 0.000 0.268 143 K C -1.526 174.910 176.600 -0.274 0.000 0.983 143 K CA -0.145 56.060 56.287 -0.138 0.000 0.893 143 K CB 1.594 34.084 32.500 -0.016 0.000 1.066 143 K HN 0.545 nan 8.250 nan 0.000 0.450 144 F N 0.299 120.284 119.950 0.058 0.000 2.520 144 F HA 0.610 5.137 4.527 0.000 0.000 0.322 144 F C 0.635 176.544 175.800 0.181 0.000 1.103 144 F CA -0.418 57.672 58.000 0.149 0.000 0.926 144 F CB 2.551 41.681 39.000 0.216 0.000 1.154 144 F HN 0.664 nan 8.300 nan 0.000 0.453 145 G N 0.286 109.312 108.800 0.376 0.000 2.495 145 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 145 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 145 G C -1.550 173.545 174.900 0.325 0.000 1.397 145 G CA -0.925 44.361 45.100 0.310 0.000 0.790 145 G HN 0.570 nan 8.290 nan 0.000 0.486 146 S N -0.336 115.549 115.700 0.308 0.000 2.546 146 S HA 0.040 4.510 4.470 0.000 0.000 0.290 146 S C 1.070 175.904 174.600 0.390 0.000 1.290 146 S CA 0.031 58.446 58.200 0.358 0.000 1.069 146 S CB 0.113 63.550 63.200 0.395 0.000 0.846 146 S HN 0.554 nan 8.310 nan 0.000 0.495 147 W N 4.732 126.126 121.300 0.157 0.000 2.418 147 W HA -0.040 4.620 4.660 0.000 0.000 0.292 147 W C 1.386 177.950 176.519 0.075 0.000 1.213 147 W CA 1.579 58.962 57.345 0.063 0.000 1.283 147 W CB 0.020 29.488 29.460 0.013 0.000 1.119 147 W HN 0.735 nan 8.180 nan 0.000 0.542 148 V N -3.299 116.757 119.914 0.237 0.000 3.604 148 V HA 0.236 4.357 4.120 0.000 0.000 0.277 148 V C -0.495 175.619 176.094 0.033 0.000 1.399 148 V CA -0.073 62.265 62.300 0.063 0.000 1.034 148 V CB -0.833 30.937 31.823 -0.088 0.000 0.824 148 V HN -0.051 nan 8.190 nan 0.000 0.439 149 Y N 2.857 123.305 120.300 0.246 0.000 2.335 149 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 149 Y C 1.129 176.834 175.900 -0.325 0.000 0.987 149 Y CA -0.240 57.882 58.100 0.037 0.000 1.140 149 Y CB 1.505 40.010 38.460 0.075 0.000 1.173 149 Y HN 0.328 nan 8.280 nan 0.000 0.486 150 S N 0.936 116.287 115.700 -0.582 0.000 2.617 150 S HA 0.213 4.684 4.470 0.000 0.000 0.259 150 S C 1.568 175.822 174.600 -0.577 0.000 1.301 150 S CA -0.250 57.196 58.200 -1.258 0.000 0.984 150 S CB 0.941 63.522 63.200 -1.032 0.000 0.954 150 S HN 0.931 nan 8.310 nan 0.000 0.572 151 G N -0.459 107.979 108.800 -0.604 0.000 2.527 151 G HA2 -0.068 3.892 3.960 0.000 0.000 0.219 151 G HA3 -0.068 3.892 3.960 0.000 0.000 0.219 151 G C 0.804 175.652 174.900 -0.085 0.000 1.117 151 G CA 0.231 45.151 45.100 -0.300 0.000 0.759 151 G HN 0.734 nan 8.290 nan 0.000 0.556 152 F N -0.220 119.657 119.950 -0.122 0.000 2.710 152 F HA 0.186 4.713 4.527 0.000 0.000 0.298 152 F C 2.476 178.244 175.800 -0.054 0.000 1.137 152 F CA 0.340 58.297 58.000 -0.070 0.000 1.444 152 F CB 0.387 39.353 39.000 -0.057 0.000 1.111 152 F HN 0.214 nan 8.300 nan 0.000 0.580 153 E N 0.101 120.354 120.200 0.088 0.000 2.288 153 E HA 0.253 4.604 4.350 0.000 0.000 0.200 153 E C 0.220 176.790 176.600 -0.050 0.000 0.880 153 E CA 0.315 56.736 56.400 0.035 0.000 0.971 153 E CB 0.886 30.668 29.700 0.136 0.000 0.954 153 E HN 0.130 nan 8.360 nan 0.000 0.489 154 I N 1.773 122.327 120.570 -0.027 0.000 2.418 154 I HA 0.245 4.415 4.170 0.000 0.000 0.287 154 I C -1.037 175.088 176.117 0.013 0.000 1.008 154 I CA -0.840 60.452 61.300 -0.014 0.000 1.104 154 I CB 1.715 39.733 38.000 0.030 0.000 1.264 154 I HN -0.022 nan 8.210 nan 0.000 0.438 155 D N 6.547 126.964 120.400 0.029 0.000 2.229 155 D HA 0.593 5.233 4.640 0.000 0.000 0.249 155 D C -0.926 175.413 176.300 0.065 0.000 1.027 155 D CA -0.063 53.961 54.000 0.040 0.000 0.923 155 D CB 1.352 42.177 40.800 0.042 0.000 1.174 155 D HN 0.281 nan 8.370 nan 0.000 0.443 156 L N 2.318 123.583 121.223 0.068 0.000 2.346 156 L HA 0.534 4.874 4.340 0.000 0.000 0.274 156 L C 0.046 176.961 176.870 0.075 0.000 1.007 156 L CA -0.916 53.977 54.840 0.088 0.000 0.818 156 L CB 1.754 43.878 42.059 0.109 0.000 1.284 156 L HN 0.312 nan 8.230 nan 0.000 0.424 157 K N 1.155 121.602 120.400 0.078 0.000 2.435 157 K HA 0.687 5.007 4.320 0.000 0.000 0.251 157 K C -1.107 175.532 176.600 0.065 0.000 0.954 157 K CA -0.413 55.912 56.287 0.063 0.000 0.820 157 K CB 2.473 35.007 32.500 0.057 0.000 1.292 157 K HN 0.720 nan 8.250 nan 0.000 0.436 158 T N -0.798 113.789 114.554 0.056 0.000 2.908 158 T HA 0.294 4.644 4.350 0.000 0.000 0.290 158 T C 0.153 174.875 174.700 0.036 0.000 1.034 158 T CA -0.767 61.364 62.100 0.051 0.000 1.010 158 T CB 1.479 70.385 68.868 0.064 0.000 1.068 158 T HN 0.482 nan 8.240 nan 0.000 0.481 159 D N 0.541 120.957 120.400 0.028 0.000 2.234 159 D HA 0.125 4.766 4.640 0.000 0.000 0.205 159 D C 0.822 177.134 176.300 0.021 0.000 0.962 159 D CA 1.102 55.114 54.000 0.021 0.000 0.855 159 D CB 0.456 41.264 40.800 0.014 0.000 0.951 159 D HN 0.713 nan 8.370 nan 0.000 0.500 160 T N -0.459 114.111 114.554 0.026 0.000 2.853 160 T HA 0.161 4.512 4.350 0.000 0.000 0.311 160 T C -0.865 173.854 174.700 0.031 0.000 1.307 160 T CA -0.709 61.406 62.100 0.025 0.000 1.019 160 T CB 1.828 70.709 68.868 0.021 0.000 1.264 160 T HN -0.147 nan 8.240 nan 0.000 0.497 161 D N 1.425 121.841 120.400 0.026 0.000 2.339 161 D HA 0.064 4.704 4.640 0.000 0.000 0.217 161 D C 0.062 176.376 176.300 0.023 0.000 1.050 161 D CA 0.112 54.129 54.000 0.027 0.000 0.856 161 D CB 0.289 41.102 40.800 0.021 0.000 0.922 161 D HN 0.313 nan 8.370 nan 0.000 0.518 162 Q N 1.015 120.828 119.800 0.021 0.000 2.303 162 Q HA 0.289 4.630 4.340 0.000 0.000 0.257 162 Q C -0.134 175.879 176.000 0.022 0.000 0.941 162 Q CA -0.723 55.089 55.803 0.016 0.000 0.931 162 Q CB 2.363 31.109 28.738 0.012 0.000 1.215 162 Q HN 0.013 nan 8.270 nan 0.000 0.437 163 V N 2.585 122.509 119.914 0.017 0.000 2.763 163 V HA -0.089 4.032 4.120 0.000 0.000 0.306 163 V C 0.604 176.707 176.094 0.015 0.000 1.059 163 V CA 0.075 62.390 62.300 0.024 0.000 1.138 163 V CB 0.625 32.447 31.823 -0.001 0.000 0.940 163 V HN 0.639 nan 8.190 nan 0.000 0.489 164 D N 4.086 124.493 120.400 0.013 0.000 2.338 164 D HA 0.165 4.806 4.640 0.000 0.000 0.255 164 D C 0.436 176.746 176.300 0.016 0.000 1.237 164 D CA 0.143 54.147 54.000 0.007 0.000 0.883 164 D CB 0.892 41.688 40.800 -0.007 0.000 1.087 164 D HN 0.460 nan 8.370 nan 0.000 0.485 165 L N 2.931 124.174 121.223 0.034 0.000 2.769 165 L HA 0.030 4.370 4.340 0.000 0.000 0.240 165 L C 2.070 179.003 176.870 0.106 0.000 1.163 165 L CA -0.087 54.795 54.840 0.071 0.000 0.962 165 L CB 0.047 42.117 42.059 0.019 0.000 1.258 165 L HN 0.334 nan 8.230 nan 0.000 0.513 166 S N -2.092 113.654 115.700 0.077 0.000 2.474 166 S HA -0.057 4.413 4.470 0.000 0.000 0.235 166 S C 1.454 176.116 174.600 0.103 0.000 0.997 166 S CA 0.734 58.983 58.200 0.081 0.000 0.949 166 S CB -0.032 63.206 63.200 0.063 0.000 0.766 166 S HN 0.270 nan 8.310 nan 0.000 0.517 167 S N 0.265 116.033 115.700 0.113 0.000 2.664 167 S HA 0.332 4.803 4.470 0.000 0.000 0.245 167 S C -0.446 174.240 174.600 0.142 0.000 1.019 167 S CA -0.735 57.538 58.200 0.121 0.000 0.996 167 S CB -0.201 63.071 63.200 0.119 0.000 0.878 167 S HN 0.638 nan 8.310 nan 0.000 0.493 168 Y N 2.666 123.009 120.300 0.071 0.000 2.465 168 Y HA 0.189 4.739 4.550 0.000 0.000 0.331 168 Y C 0.085 176.076 175.900 0.151 0.000 1.102 168 Y CA -0.854 57.305 58.100 0.098 0.000 1.358 168 Y CB 0.124 38.626 38.460 0.070 0.000 1.213 168 Y HN 0.309 nan 8.280 nan 0.000 0.525 169 Y N 6.372 126.332 120.300 -0.566 0.000 2.804 169 Y HA 0.117 4.667 4.550 0.001 0.000 0.338 169 Y C 0.977 176.795 175.900 -0.136 0.000 1.252 169 Y CA -0.254 57.653 58.100 -0.323 0.000 1.576 169 Y CB 0.368 38.610 38.460 -0.363 0.000 1.223 169 Y HN 0.799 nan 8.280 nan 0.000 0.536 170 A N 3.644 126.308 122.820 -0.260 0.000 2.067 170 A HA -0.080 4.240 4.320 0.000 0.000 0.219 170 A C 1.697 179.030 177.584 -0.418 0.000 1.158 170 A CA 1.618 53.529 52.037 -0.211 0.000 0.661 170 A CB -0.272 18.675 19.000 -0.089 0.000 0.801 170 A HN 0.626 nan 8.150 nan 0.000 0.452 171 S N -0.297 114.785 115.700 -1.029 0.000 2.588 171 S HA 0.230 4.700 4.470 0.000 0.000 0.245 171 S C 0.477 174.646 174.600 -0.719 0.000 1.021 171 S CA -0.012 57.730 58.200 -0.763 0.000 1.006 171 S CB -0.030 62.873 63.200 -0.494 0.000 0.830 171 S HN 0.514 nan 8.310 nan 0.000 0.468 172 S N 1.810 117.140 115.700 -0.617 0.000 2.566 172 S HA 0.091 4.561 4.470 0.000 0.000 0.280 172 S C 1.416 175.998 174.600 -0.030 0.000 1.343 172 S CA -0.210 57.966 58.200 -0.041 0.000 1.036 172 S CB 0.428 63.700 63.200 0.120 0.000 0.866 172 S HN 0.197 nan 8.310 nan 0.000 0.526 173 K N 2.020 122.390 120.400 -0.050 0.000 2.280 173 K HA -0.044 4.276 4.320 0.000 0.000 0.202 173 K C -0.298 175.986 176.600 -0.526 0.000 1.047 173 K CA 1.221 57.312 56.287 -0.326 0.000 0.942 173 K CB -0.336 31.877 32.500 -0.478 0.000 0.739 173 K HN 0.664 nan 8.250 nan 0.000 0.457 174 Y N 1.018 121.436 120.300 0.198 0.000 2.409 174 Y HA 0.184 4.735 4.550 0.000 0.000 0.343 174 Y C 0.266 176.327 175.900 0.269 0.000 0.973 174 Y CA -1.372 56.880 58.100 0.253 0.000 1.064 174 Y CB 1.452 40.107 38.460 0.325 0.000 1.207 174 Y HN -0.022 nan 8.280 nan 0.000 0.452 175 E N 2.552 122.943 120.200 0.318 0.000 2.214 175 E HA 0.525 4.875 4.350 0.000 0.000 0.274 175 E C -1.126 175.521 176.600 0.078 0.000 0.977 175 E CA -0.831 55.667 56.400 0.162 0.000 0.827 175 E CB 1.551 31.309 29.700 0.096 0.000 1.130 175 E HN 0.352 nan 8.360 nan 0.000 0.394 176 I N 3.828 124.299 120.570 -0.164 0.000 2.342 176 I HA 0.062 4.232 4.170 0.000 0.000 0.291 176 I C 1.035 177.113 176.117 -0.066 0.000 1.010 176 I CA -0.450 60.751 61.300 -0.164 0.000 1.308 176 I CB 0.872 38.615 38.000 -0.428 0.000 1.400 176 I HN 0.802 nan 8.210 nan 0.000 0.488 177 L N 4.199 125.424 121.223 0.003 0.000 2.202 177 L HA 0.054 4.394 4.340 0.000 0.000 0.205 177 L C 0.718 177.582 176.870 -0.011 0.000 1.083 177 L CA 0.660 55.499 54.840 -0.001 0.000 0.790 177 L CB -0.161 41.903 42.059 0.009 0.000 0.942 177 L HN 0.805 nan 8.230 nan 0.000 0.452 178 S N -1.350 114.348 115.700 -0.005 0.000 2.567 178 S HA 0.769 5.239 4.470 0.000 0.000 0.270 178 S C -1.127 173.467 174.600 -0.010 0.000 1.152 178 S CA -0.400 57.793 58.200 -0.011 0.000 0.835 178 S CB 2.371 65.570 63.200 -0.002 0.000 1.115 178 S HN 0.106 nan 8.310 nan 0.000 0.459 179 A N 1.343 124.151 122.820 -0.020 0.000 2.485 179 A HA 0.807 5.127 4.320 0.000 0.000 0.285 179 A C -0.308 177.262 177.584 -0.024 0.000 1.045 179 A CA -0.204 51.816 52.037 -0.028 0.000 0.792 179 A CB 0.974 19.944 19.000 -0.050 0.000 1.307 179 A HN 1.825 nan 8.150 nan 0.000 0.406 180 T N -0.107 114.432 114.554 -0.026 0.000 2.908 180 T HA 0.773 5.123 4.350 0.000 0.000 0.290 180 T C -0.723 173.959 174.700 -0.030 0.000 1.034 180 T CA -0.662 61.428 62.100 -0.016 0.000 1.010 180 T CB 1.659 70.524 68.868 -0.005 0.000 1.068 180 T HN 0.957 nan 8.240 nan 0.000 0.481 181 Q N 0.795 120.595 119.800 -0.001 0.000 2.290 181 Q HA 0.608 4.949 4.340 0.000 0.000 0.269 181 Q C -1.510 174.513 176.000 0.038 0.000 1.016 181 Q CA -0.892 54.920 55.803 0.015 0.000 0.754 181 Q CB 1.776 30.568 28.738 0.090 0.000 1.247 181 Q HN 0.628 nan 8.270 nan 0.000 0.451 182 T N 1.977 116.551 114.554 0.033 0.000 2.879 182 T HA 0.366 4.717 4.350 0.000 0.000 0.290 182 T C -0.625 174.102 174.700 0.045 0.000 0.993 182 T CA -0.726 61.395 62.100 0.034 0.000 0.975 182 T CB 1.668 70.547 68.868 0.018 0.000 0.981 182 T HN 0.549 nan 8.240 nan 0.000 0.439 183 R N 2.521 123.050 120.500 0.048 0.000 2.570 183 R HA 0.240 4.580 4.340 0.000 0.000 0.277 183 R C -0.391 175.925 176.300 0.027 0.000 1.039 183 R CA 0.373 56.501 56.100 0.048 0.000 1.065 183 R CB 0.412 30.739 30.300 0.045 0.000 0.964 183 R HN 0.660 nan 8.270 nan 0.000 0.428 184 Q N 1.799 121.610 119.800 0.019 0.000 2.501 184 Q HA 0.455 4.795 4.340 0.000 0.000 0.288 184 Q C -1.490 174.491 176.000 -0.031 0.000 1.051 184 Q CA -1.130 54.668 55.803 -0.008 0.000 0.788 184 Q CB 2.774 31.502 28.738 -0.017 0.000 1.469 184 Q HN 0.335 nan 8.270 nan 0.000 0.416 185 V N 1.579 121.458 119.914 -0.060 0.000 2.495 185 V HA 0.437 4.558 4.120 0.000 0.000 0.298 185 V C -0.561 175.427 176.094 -0.177 0.000 1.031 185 V CA -0.722 61.508 62.300 -0.117 0.000 0.871 185 V CB 1.626 33.387 31.823 -0.102 0.000 0.988 185 V HN 0.613 nan 8.190 nan 0.000 0.432 186 Q N 1.839 121.456 119.800 -0.305 0.000 2.458 186 Q HA 0.630 4.970 4.340 0.000 0.000 0.282 186 Q C -1.410 174.174 176.000 -0.693 0.000 1.106 186 Q CA -0.790 54.742 55.803 -0.451 0.000 0.814 186 Q CB 2.798 31.146 28.738 -0.649 0.000 1.425 186 Q HN 0.841 nan 8.270 nan 0.000 0.437 187 H N -0.710 118.014 119.070 -0.576 0.000 2.637 187 H HA 0.533 5.089 4.556 0.000 0.000 0.363 187 H C -1.073 173.793 175.328 -0.770 0.000 1.131 187 H CA -0.282 55.455 56.048 -0.518 0.000 1.183 187 H CB 1.289 30.905 29.762 -0.244 0.000 1.637 187 H HN 0.408 nan 8.280 nan 0.000 0.531 188 Y N -0.180 120.052 120.300 -0.114 0.000 2.567 188 Y HA 0.189 4.740 4.550 0.000 0.000 0.333 188 Y C 1.461 177.298 175.900 -0.105 0.000 1.106 188 Y CA -0.760 57.222 58.100 -0.197 0.000 1.157 188 Y CB 1.765 39.972 38.460 -0.422 0.000 1.277 188 Y HN 0.621 nan 8.280 nan 0.000 0.490 189 S N 0.061 115.815 115.700 0.091 0.000 2.383 189 S HA -0.238 4.233 4.470 0.000 0.000 0.229 189 S C 2.007 176.623 174.600 0.026 0.000 1.030 189 S CA 1.668 59.892 58.200 0.041 0.000 1.002 189 S CB -0.586 62.635 63.200 0.035 0.000 0.829 189 S HN 0.925 nan 8.310 nan 0.000 0.467 190 C N 0.400 119.706 119.300 0.010 0.000 2.422 190 C HA 0.136 4.597 4.460 0.000 0.000 0.279 190 C C 1.112 176.119 174.990 0.027 0.000 1.305 190 C CA -1.294 57.725 59.018 0.001 0.000 1.757 190 C CB -1.757 25.960 27.740 -0.038 0.000 1.962 190 C HN 0.508 nan 8.230 nan 0.000 0.499 191 C N 0.230 119.559 119.300 0.049 0.000 2.888 191 C HA 0.519 4.979 4.460 0.000 0.000 0.308 191 C C -1.299 173.763 174.990 0.120 0.000 1.213 191 C CA -0.548 58.526 59.018 0.093 0.000 1.461 191 C CB 1.672 29.501 27.740 0.148 0.000 1.934 191 C HN 0.308 nan 8.230 nan 0.000 0.474 192 P HA 0.042 nan 4.420 nan 0.000 0.231 192 P C 0.024 177.442 177.300 0.198 0.000 1.168 192 P CA 0.915 64.097 63.100 0.137 0.000 0.779 192 P CB 0.420 32.185 31.700 0.108 0.000 0.844 193 E N 2.213 122.493 120.200 0.132 0.000 2.383 193 E HA 0.206 4.557 4.350 0.000 0.000 0.264 193 E C -2.129 174.346 176.600 -0.208 0.000 1.050 193 E CA -2.028 54.309 56.400 -0.106 0.000 0.896 193 E CB -0.476 29.031 29.700 -0.321 0.000 0.982 193 E HN 0.270 nan 8.360 nan 0.000 0.424 194 P HA 0.119 nan 4.420 nan 0.000 0.278 194 P C -1.238 175.741 177.300 -0.535 0.000 1.238 194 P CA -0.176 62.499 63.100 -0.707 0.000 0.794 194 P CB 0.439 31.801 31.700 -0.564 0.000 0.955 195 Y N 1.385 121.401 120.300 -0.473 0.000 2.429 195 Y HA 0.355 4.905 4.550 0.000 0.000 0.342 195 Y C 0.644 176.433 175.900 -0.185 0.000 1.004 195 Y CA -0.872 57.087 58.100 -0.236 0.000 1.075 195 Y CB 1.407 39.830 38.460 -0.061 0.000 1.214 195 Y HN 0.158 nan 8.280 nan 0.000 0.455 196 I N 2.973 123.548 120.570 0.009 0.000 2.428 196 I HA 0.305 4.475 4.170 0.000 0.000 0.296 196 I C -0.358 175.816 176.117 0.095 0.000 0.985 196 I CA -0.787 60.525 61.300 0.020 0.000 1.260 196 I CB 1.125 39.133 38.000 0.014 0.000 1.389 196 I HN 0.723 nan 8.210 nan 0.000 0.484 197 D N 3.732 124.178 120.400 0.076 0.000 2.552 197 D HA 0.596 5.236 4.640 0.000 0.000 0.239 197 D C -1.325 175.049 176.300 0.123 0.000 1.139 197 D CA -0.635 53.438 54.000 0.122 0.000 0.914 197 D CB 2.091 42.945 40.800 0.089 0.000 1.461 197 D HN 0.131 nan 8.370 nan 0.000 0.462 198 V N 1.278 121.305 119.914 0.187 0.000 2.409 198 V HA 0.418 4.538 4.120 0.000 0.000 0.291 198 V C -0.631 175.553 176.094 0.151 0.000 1.020 198 V CA -0.831 61.575 62.300 0.176 0.000 0.848 198 V CB 1.065 33.041 31.823 0.254 0.000 0.990 198 V HN 0.631 nan 8.190 nan 0.000 0.430 199 N N 4.165 122.903 118.700 0.063 0.000 2.426 199 N HA 0.372 5.112 4.740 0.000 0.000 0.257 199 N C -0.904 174.579 175.510 -0.044 0.000 1.002 199 N CA -0.414 52.642 53.050 0.009 0.000 0.942 199 N CB 1.317 39.804 38.487 -0.001 0.000 1.112 199 N HN 0.564 nan 8.380 nan 0.000 0.499 200 L N 5.205 126.358 121.223 -0.115 0.000 2.260 200 L HA 0.497 4.838 4.340 0.000 0.000 0.289 200 L C -1.215 175.571 176.870 -0.141 0.000 1.057 200 L CA -0.407 54.303 54.840 -0.217 0.000 0.811 200 L CB 0.803 42.606 42.059 -0.426 0.000 1.184 200 L HN 0.281 nan 8.230 nan 0.000 0.429 201 V N 6.216 126.081 119.914 -0.082 0.000 2.409 201 V HA 0.560 4.680 4.120 0.000 0.000 0.291 201 V C -0.426 175.670 176.094 0.003 0.000 1.020 201 V CA -0.613 61.675 62.300 -0.019 0.000 0.848 201 V CB 1.820 33.644 31.823 0.002 0.000 0.990 201 V HN 0.523 nan 8.190 nan 0.000 0.430 202 V N 5.343 125.297 119.914 0.067 0.000 2.531 202 V HA 0.506 4.626 4.120 0.000 0.000 0.301 202 V C -0.291 175.949 176.094 0.243 0.000 1.034 202 V CA -0.975 61.392 62.300 0.112 0.000 0.865 202 V CB 2.030 33.897 31.823 0.073 0.000 0.995 202 V HN 0.820 nan 8.190 nan 0.000 0.424 203 K N 5.482 125.994 120.400 0.187 0.000 2.307 203 K HA 0.775 5.095 4.320 0.000 0.000 0.263 203 K C -1.064 175.664 176.600 0.213 0.000 0.973 203 K CA -0.309 56.067 56.287 0.148 0.000 0.846 203 K CB 1.751 34.276 32.500 0.043 0.000 1.100 203 K HN 0.653 nan 8.250 nan 0.000 0.438 204 F N -0.125 119.819 119.950 -0.012 0.000 2.662 204 F HA 0.663 5.191 4.527 0.001 0.000 0.312 204 F C -1.069 174.762 175.800 0.052 0.000 1.113 204 F CA -1.341 56.664 58.000 0.009 0.000 0.951 204 F CB 1.475 40.478 39.000 0.004 0.000 1.344 204 F HN 0.439 nan 8.300 nan 0.000 0.462 205 R N 0.074 120.691 120.500 0.195 0.000 2.710 205 R HA 0.447 4.787 4.340 0.000 0.000 0.270 205 R C -1.699 174.811 176.300 0.350 0.000 1.021 205 R CA -1.023 55.161 56.100 0.139 0.000 0.889 205 R CB 1.756 32.078 30.300 0.036 0.000 1.243 205 R HN 0.785 nan 8.270 nan 0.000 0.464 206 E N 1.902 122.275 120.200 0.289 0.000 2.465 206 E HA -0.027 4.324 4.350 0.000 0.000 0.260 206 E C -0.350 176.284 176.600 0.057 0.000 0.980 206 E CA 0.120 56.599 56.400 0.130 0.000 0.927 206 E CB 0.708 30.445 29.700 0.062 0.000 0.934 206 E HN 0.240 nan 8.360 nan 0.000 0.459 207 R N 2.596 123.092 120.500 -0.006 0.000 2.585 207 R HA -0.024 4.316 4.340 0.000 0.000 0.275 207 R C 0.248 176.546 176.300 -0.004 0.000 1.018 207 R CA 0.165 56.268 56.100 0.005 0.000 1.072 207 R CB 0.435 30.722 30.300 -0.022 0.000 0.953 207 R HN 0.401 nan 8.270 nan 0.000 0.419 208 R N 0.000 120.503 120.500 0.005 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.101 56.100 0.002 0.000 0.921 208 R CB 0.000 30.304 30.300 0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535