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 1pzm_1_A DATA FIRST_RESID 20 DATA SEQUENCE YPMSARTLVT QEQVWAATAK CAKKIAADYK DFHLTADNPL YLLCVLKGSF DATA SEQUENCE IFTADLARFL ADEGVPVKVE FICASXXXXX XXXXXXXXML LDVRDSVENR DATA SEQUENCE HIMLVEDIVD SAITLQYLMR FMLAKKPASL KTVVLLDKPS GRKVDVLVDY DATA SEQUENCE PVITIPRAFV IGYGMDFAES YRELRDICVL KKE 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 20 Y HA 0.000 nan 4.550 nan 0.000 0.201 20 Y C 0.000 175.861 175.900 -0.066 0.000 1.272 20 Y CA 0.000 58.074 58.100 -0.044 0.000 1.940 20 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 21 P HA -0.163 nan 4.420 nan 0.000 0.218 21 P C 1.396 178.682 177.300 -0.025 0.000 1.148 21 P CA 1.546 64.665 63.100 0.030 0.000 0.822 21 P CB 0.232 31.958 31.700 0.044 0.000 0.784 22 M N -1.529 118.011 119.600 -0.100 0.000 2.541 22 M HA 0.118 4.599 4.480 0.000 0.000 0.252 22 M C 0.722 176.914 176.300 -0.180 0.000 1.125 22 M CA 0.673 55.860 55.300 -0.188 0.000 1.091 22 M CB -1.320 31.020 32.600 -0.433 0.000 1.420 22 M HN -0.205 nan 8.290 nan 0.000 0.486 23 S N 1.482 117.111 115.700 -0.119 0.000 2.465 23 S HA 0.594 5.064 4.470 0.000 0.000 0.279 23 S C 1.265 175.838 174.600 -0.045 0.000 1.201 23 S CA 0.197 58.349 58.200 -0.078 0.000 1.053 23 S CB 0.923 64.112 63.200 -0.018 0.000 0.953 23 S HN 0.463 nan 8.310 nan 0.000 0.488 24 A N 5.375 128.165 122.820 -0.049 0.000 1.933 24 A HA 0.085 4.405 4.320 0.000 0.000 0.218 24 A C 1.001 178.572 177.584 -0.022 0.000 1.175 24 A CA 1.154 53.170 52.037 -0.034 0.000 0.628 24 A CB -0.332 18.647 19.000 -0.034 0.000 0.814 24 A HN 0.980 nan 8.150 nan 0.000 0.444 25 R N -2.932 117.558 120.500 -0.017 0.000 2.728 25 R HA 0.320 4.661 4.340 0.000 0.000 0.259 25 R C -1.710 174.587 176.300 -0.006 0.000 1.057 25 R CA -0.470 55.624 56.100 -0.011 0.000 0.908 25 R CB -0.081 30.210 30.300 -0.015 0.000 1.259 25 R HN -0.076 nan 8.270 nan 0.000 0.472 26 T N 3.054 117.609 114.554 0.001 0.000 2.834 26 T HA 0.116 4.466 4.350 0.000 0.000 0.298 26 T C 0.865 175.552 174.700 -0.021 0.000 0.966 26 T CA -0.287 61.814 62.100 0.002 0.000 1.141 26 T CB 0.912 69.784 68.868 0.005 0.000 0.905 26 T HN 0.483 nan 8.240 nan 0.000 0.535 27 L N 5.772 126.976 121.223 -0.032 0.000 2.200 27 L HA 0.373 4.713 4.340 0.000 0.000 0.200 27 L C 0.056 176.888 176.870 -0.063 0.000 1.072 27 L CA 1.231 56.044 54.840 -0.045 0.000 0.787 27 L CB 0.586 42.615 42.059 -0.050 0.000 0.957 27 L HN 0.459 nan 8.230 nan 0.000 0.459 28 V N -0.192 119.673 119.914 -0.082 0.000 2.668 28 V HA 0.379 4.499 4.120 0.000 0.000 0.304 28 V C -0.207 175.807 176.094 -0.132 0.000 1.071 28 V CA -0.409 61.822 62.300 -0.115 0.000 0.894 28 V CB 1.253 32.981 31.823 -0.159 0.000 1.008 28 V HN 0.351 nan 8.190 nan 0.000 0.425 29 T N 0.259 114.735 114.554 -0.130 0.000 2.868 29 T HA 0.228 4.578 4.350 0.000 0.000 0.292 29 T C 1.084 175.627 174.700 -0.260 0.000 1.028 29 T CA 0.274 62.287 62.100 -0.146 0.000 1.059 29 T CB 1.449 70.249 68.868 -0.114 0.000 0.991 29 T HN 0.785 nan 8.240 nan 0.000 0.531 30 Q N 0.459 120.067 119.800 -0.319 0.000 2.062 30 Q HA -0.317 4.023 4.340 0.000 0.000 0.209 30 Q C 2.111 177.671 176.000 -0.734 0.000 0.996 30 Q CA 2.524 57.958 55.803 -0.615 0.000 0.859 30 Q CB -0.320 28.040 28.738 -0.629 0.000 0.920 30 Q HN 0.944 nan 8.270 nan 0.000 0.415 31 E N -0.148 119.810 120.200 -0.404 0.000 2.085 31 E HA -0.258 4.092 4.350 0.000 0.000 0.194 31 E C 2.063 178.639 176.600 -0.040 0.000 0.994 31 E CA 1.880 58.214 56.400 -0.111 0.000 0.801 31 E CB -0.033 29.655 29.700 -0.020 0.000 0.743 31 E HN 0.526 nan 8.360 nan 0.000 0.453 32 Q N -0.430 119.304 119.800 -0.111 0.000 2.119 32 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 32 Q C 2.306 178.244 176.000 -0.104 0.000 0.972 32 Q CA 1.461 57.214 55.803 -0.084 0.000 0.847 32 Q CB 0.145 28.825 28.738 -0.097 0.000 0.903 32 Q HN 0.208 nan 8.270 nan 0.000 0.433 33 V N -0.370 119.420 119.914 -0.206 0.000 2.295 33 V HA -0.238 3.882 4.120 0.000 0.000 0.246 33 V C 1.815 177.921 176.094 0.021 0.000 1.049 33 V CA 1.496 63.657 62.300 -0.232 0.000 1.024 33 V CB -0.579 30.891 31.823 -0.587 0.000 0.648 33 V HN 0.502 nan 8.190 nan 0.000 0.447 34 W N 0.291 121.565 121.300 -0.043 0.000 2.355 34 W HA -0.121 4.540 4.660 0.000 0.000 0.309 34 W C 2.753 179.107 176.519 -0.276 0.000 1.206 34 W CA 1.430 58.766 57.345 -0.015 0.000 1.284 34 W CB -1.496 28.090 29.460 0.209 0.000 1.145 34 W HN 0.301 nan 8.180 nan 0.000 0.502 35 A N 0.464 123.332 122.820 0.080 0.000 1.908 35 A HA -0.050 4.270 4.320 0.000 0.000 0.218 35 A C 2.241 179.762 177.584 -0.106 0.000 1.181 35 A CA 2.889 54.902 52.037 -0.040 0.000 0.627 35 A CB -1.112 17.890 19.000 0.004 0.000 0.818 35 A HN 0.145 nan 8.150 nan 0.000 0.445 36 A N -1.361 121.416 122.820 -0.072 0.000 1.929 36 A HA -0.016 4.304 4.320 0.000 0.000 0.216 36 A C 2.271 179.813 177.584 -0.071 0.000 1.176 36 A CA 2.109 54.110 52.037 -0.060 0.000 0.628 36 A CB -1.018 17.956 19.000 -0.044 0.000 0.816 36 A HN 0.422 nan 8.150 nan 0.000 0.444 37 T N 0.163 114.658 114.554 -0.099 0.000 2.812 37 T HA 0.067 4.418 4.350 0.000 0.000 0.264 37 T C 2.256 176.745 174.700 -0.352 0.000 1.042 37 T CA 1.263 63.319 62.100 -0.074 0.000 1.140 37 T CB -0.387 68.546 68.868 0.109 0.000 0.870 37 T HN 0.567 nan 8.240 nan 0.000 0.445 38 A N 2.049 124.401 122.820 -0.780 0.000 1.917 38 A HA -0.189 4.131 4.320 0.000 0.000 0.219 38 A C 2.254 179.702 177.584 -0.227 0.000 1.182 38 A CA 1.720 53.368 52.037 -0.648 0.000 0.633 38 A CB -0.464 18.163 19.000 -0.620 0.000 0.819 38 A HN 0.453 nan 8.150 nan 0.000 0.448 39 K N -1.079 119.225 120.400 -0.160 0.000 2.057 39 K HA -0.149 4.172 4.320 0.000 0.000 0.206 39 K C 2.203 178.785 176.600 -0.030 0.000 1.050 39 K CA 1.316 57.564 56.287 -0.065 0.000 0.935 39 K CB -0.534 31.942 32.500 -0.041 0.000 0.715 39 K HN 0.633 nan 8.250 nan 0.000 0.439 40 C N 0.946 120.231 119.300 -0.025 0.000 2.446 40 C HA 0.034 4.494 4.460 0.000 0.000 0.277 40 C C 2.841 177.804 174.990 -0.044 0.000 1.275 40 C CA 0.947 59.975 59.018 0.018 0.000 1.727 40 C CB -0.854 26.929 27.740 0.072 0.000 2.010 40 C HN 0.497 nan 8.230 nan 0.000 0.486 41 A N 0.750 123.538 122.820 -0.054 0.000 1.940 41 A HA -0.199 4.121 4.320 0.000 0.000 0.219 41 A C 2.216 179.778 177.584 -0.037 0.000 1.176 41 A CA 2.007 54.013 52.037 -0.051 0.000 0.631 41 A CB -0.614 18.397 19.000 0.018 0.000 0.814 41 A HN 0.790 nan 8.150 nan 0.000 0.446 42 K N -0.257 120.131 120.400 -0.021 0.000 2.097 42 K HA -0.115 4.205 4.320 0.000 0.000 0.205 42 K C 2.073 178.681 176.600 0.013 0.000 1.050 42 K CA 1.442 57.727 56.287 -0.004 0.000 0.938 42 K CB -0.148 32.350 32.500 -0.003 0.000 0.718 42 K HN 0.426 nan 8.250 nan 0.000 0.442 43 K N 1.005 121.421 120.400 0.026 0.000 2.002 43 K HA -0.103 4.217 4.320 0.000 0.000 0.209 43 K C 2.144 178.800 176.600 0.094 0.000 1.048 43 K CA 1.361 57.697 56.287 0.083 0.000 0.930 43 K CB -0.224 32.369 32.500 0.156 0.000 0.714 43 K HN 0.080 nan 8.250 nan 0.000 0.438 44 I N 1.098 121.651 120.570 -0.029 0.000 2.145 44 I HA -0.352 3.818 4.170 0.000 0.000 0.244 44 I C 2.513 178.728 176.117 0.163 0.000 1.075 44 I CA 1.416 62.700 61.300 -0.027 0.000 1.332 44 I CB -0.465 37.363 38.000 -0.287 0.000 1.033 44 I HN 0.216 nan 8.210 nan 0.000 0.410 45 A N 0.530 123.380 122.820 0.050 0.000 1.908 45 A HA -0.174 4.146 4.320 0.000 0.000 0.218 45 A C 2.505 180.134 177.584 0.075 0.000 1.181 45 A CA 2.007 54.075 52.037 0.051 0.000 0.627 45 A CB -0.774 18.230 19.000 0.007 0.000 0.818 45 A HN 0.474 nan 8.150 nan 0.000 0.445 46 A N -0.369 122.487 122.820 0.060 0.000 1.929 46 A HA -0.087 4.233 4.320 0.000 0.000 0.216 46 A C 1.699 179.291 177.584 0.013 0.000 1.176 46 A CA 1.621 53.673 52.037 0.025 0.000 0.628 46 A CB -0.423 18.589 19.000 0.021 0.000 0.816 46 A HN 0.418 nan 8.150 nan 0.000 0.444 47 D N -1.655 118.787 120.400 0.069 0.000 2.264 47 D HA -0.072 4.568 4.640 0.000 0.000 0.208 47 D C 0.837 177.038 176.300 -0.165 0.000 0.966 47 D CA 1.101 55.092 54.000 -0.015 0.000 0.864 47 D CB -0.171 40.694 40.800 0.109 0.000 0.933 47 D HN 0.655 nan 8.370 nan 0.000 0.499 48 Y N 0.140 120.413 120.300 -0.045 0.000 2.458 48 Y HA 0.173 4.724 4.550 0.001 0.000 0.256 48 Y C 2.060 177.890 175.900 -0.117 0.000 1.159 48 Y CA -0.247 57.833 58.100 -0.033 0.000 1.261 48 Y CB 0.461 38.965 38.460 0.074 0.000 1.119 48 Y HN -0.226 nan 8.280 nan 0.000 0.524 49 K N 0.558 120.940 120.400 -0.031 0.000 2.074 49 K HA -0.228 4.093 4.320 0.000 0.000 0.209 49 K C 0.704 177.169 176.600 -0.225 0.000 1.048 49 K CA 2.034 58.261 56.287 -0.100 0.000 0.926 49 K CB -0.064 32.377 32.500 -0.098 0.000 0.713 49 K HN 0.241 nan 8.250 nan 0.000 0.444 50 D N -0.529 119.689 120.400 -0.304 0.000 2.378 50 D HA -0.081 4.559 4.640 0.000 0.000 0.227 50 D C 0.956 177.137 176.300 -0.199 0.000 1.012 50 D CA 0.557 54.359 54.000 -0.331 0.000 0.905 50 D CB 0.013 40.613 40.800 -0.333 0.000 0.895 50 D HN 0.152 nan 8.370 nan 0.000 0.532 51 F N -0.322 119.599 119.950 -0.048 0.000 2.789 51 F HA 0.071 4.598 4.527 0.000 0.000 0.300 51 F C 0.561 176.473 175.800 0.186 0.000 1.132 51 F CA 0.019 58.051 58.000 0.054 0.000 1.404 51 F CB -0.542 38.377 39.000 -0.135 0.000 1.114 51 F HN 0.022 nan 8.300 nan 0.000 0.584 52 H N -1.092 118.094 119.070 0.194 0.000 2.862 52 H HA -0.160 4.396 4.556 0.000 0.000 0.290 52 H C 0.093 175.501 175.328 0.133 0.000 1.211 52 H CA 0.001 56.131 56.048 0.135 0.000 1.140 52 H CB -2.102 27.735 29.762 0.125 0.000 1.341 52 H HN 0.074 nan 8.280 nan 0.000 0.392 53 L N 0.933 122.277 121.223 0.201 0.000 2.525 53 L HA 0.158 4.499 4.340 0.000 0.000 0.278 53 L C 1.313 178.242 176.870 0.099 0.000 1.218 53 L CA 1.149 56.080 54.840 0.152 0.000 0.878 53 L CB 0.333 42.450 42.059 0.097 0.000 1.127 53 L HN 0.470 nan 8.230 nan 0.000 0.492 54 T N -1.028 113.577 114.554 0.085 0.000 2.742 54 T HA 0.578 4.928 4.350 0.000 0.000 0.282 54 T C 0.884 175.593 174.700 0.015 0.000 1.025 54 T CA -0.220 61.908 62.100 0.047 0.000 1.020 54 T CB 1.547 70.450 68.868 0.058 0.000 1.317 54 T HN 0.459 nan 8.240 nan 0.000 0.538 55 A N 0.205 123.024 122.820 -0.003 0.000 1.978 55 A HA -0.064 4.256 4.320 0.000 0.000 0.220 55 A C 1.862 179.437 177.584 -0.015 0.000 1.170 55 A CA 1.866 53.887 52.037 -0.026 0.000 0.636 55 A CB -1.096 17.890 19.000 -0.023 0.000 0.810 55 A HN 0.852 nan 8.150 nan 0.000 0.448 56 D N -1.231 119.179 120.400 0.017 0.000 2.323 56 D HA -0.013 4.627 4.640 0.000 0.000 0.209 56 D C 0.191 176.533 176.300 0.069 0.000 0.973 56 D CA 0.678 54.700 54.000 0.037 0.000 0.874 56 D CB -0.017 40.805 40.800 0.037 0.000 0.930 56 D HN 0.477 nan 8.370 nan 0.000 0.521 57 N N 0.323 119.070 118.700 0.079 0.000 2.711 57 N HA 0.142 4.882 4.740 0.000 0.000 0.263 57 N C -2.874 172.720 175.510 0.139 0.000 1.667 57 N CA -1.369 51.762 53.050 0.135 0.000 0.785 57 N CB 1.464 40.037 38.487 0.144 0.000 1.231 57 N HN -0.139 nan 8.380 nan 0.000 0.503 58 P HA 0.264 nan 4.420 nan 0.000 0.287 58 P C -0.796 176.507 177.300 0.005 0.000 1.296 58 P CA -0.808 62.267 63.100 -0.043 0.000 0.811 58 P CB 1.326 32.886 31.700 -0.233 0.000 1.211 59 L N 0.894 122.055 121.223 -0.103 0.000 2.313 59 L HA 0.277 4.617 4.340 0.000 0.000 0.282 59 L C -0.780 176.014 176.870 -0.126 0.000 1.092 59 L CA -0.519 54.256 54.840 -0.108 0.000 0.831 59 L CB -1.163 40.720 42.059 -0.293 0.000 1.159 59 L HN 0.142 nan 8.230 nan 0.000 0.442 60 Y N 5.773 126.035 120.300 -0.062 0.000 2.404 60 Y HA 0.337 4.888 4.550 0.001 0.000 0.344 60 Y C 0.012 175.859 175.900 -0.089 0.000 0.995 60 Y CA -0.099 57.959 58.100 -0.069 0.000 1.201 60 Y CB 0.685 39.120 38.460 -0.042 0.000 1.151 60 Y HN 0.420 nan 8.280 nan 0.000 0.517 61 L N 5.575 126.780 121.223 -0.029 0.000 2.265 61 L HA 0.253 4.593 4.340 0.000 0.000 0.288 61 L C -0.908 175.913 176.870 -0.082 0.000 1.058 61 L CA -0.735 54.060 54.840 -0.074 0.000 0.809 61 L CB 0.551 42.518 42.059 -0.154 0.000 1.179 61 L HN 0.406 nan 8.230 nan 0.000 0.429 62 L N 4.392 125.596 121.223 -0.032 0.000 2.288 62 L HA 0.216 4.556 4.340 0.000 0.000 0.283 62 L C 0.054 176.900 176.870 -0.041 0.000 1.072 62 L CA 0.035 54.854 54.840 -0.035 0.000 0.862 62 L CB 0.828 42.907 42.059 0.034 0.000 1.245 62 L HN 0.621 nan 8.230 nan 0.000 0.432 63 C N 4.960 124.173 119.300 -0.144 0.000 2.464 63 C HA 0.406 4.866 4.460 0.000 0.000 0.370 63 C C 0.679 175.730 174.990 0.103 0.000 1.267 63 C CA -0.725 58.270 59.018 -0.038 0.000 1.781 63 C CB -0.353 27.310 27.740 -0.128 0.000 2.431 63 C HN 0.499 nan 8.230 nan 0.000 0.556 64 V N 9.444 129.442 119.914 0.139 0.000 2.356 64 V HA 0.158 4.278 4.120 0.000 0.000 0.258 64 V C 0.659 176.858 176.094 0.175 0.000 1.065 64 V CA 0.099 62.487 62.300 0.146 0.000 0.935 64 V CB -0.076 31.826 31.823 0.132 0.000 1.061 64 V HN 0.772 nan 8.190 nan 0.000 0.484 65 L N 4.897 126.227 121.223 0.178 0.000 2.461 65 L HA 0.216 4.557 4.340 0.000 0.000 0.272 65 L C 1.489 178.419 176.870 0.100 0.000 1.197 65 L CA 0.084 55.016 54.840 0.154 0.000 0.836 65 L CB 0.528 42.658 42.059 0.117 0.000 1.105 65 L HN 0.601 nan 8.230 nan 0.000 0.477 66 K N 1.888 122.339 120.400 0.085 0.000 2.242 66 K HA 0.019 4.339 4.320 0.000 0.000 0.200 66 K C 1.862 178.599 176.600 0.228 0.000 1.050 66 K CA 0.844 57.181 56.287 0.083 0.000 0.981 66 K CB 0.028 32.536 32.500 0.014 0.000 0.795 66 K HN 0.915 nan 8.250 nan 0.000 0.477 67 G N 0.909 109.832 108.800 0.204 0.000 2.448 67 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 67 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 67 G C 1.276 176.332 174.900 0.259 0.000 1.127 67 G CA 0.652 45.889 45.100 0.228 0.000 0.766 67 G HN 0.164 nan 8.290 nan 0.000 0.552 68 S N 0.517 116.383 115.700 0.277 0.000 2.603 68 S HA 0.058 4.529 4.470 0.000 0.000 0.220 68 S C 1.662 176.441 174.600 0.299 0.000 0.967 68 S CA 0.323 58.699 58.200 0.293 0.000 0.920 68 S CB -0.342 63.027 63.200 0.281 0.000 0.773 68 S HN 0.644 nan 8.310 nan 0.000 0.529 69 F N 1.625 121.658 119.950 0.137 0.000 2.161 69 F HA -0.052 4.475 4.527 0.000 0.000 0.300 69 F C 1.659 177.503 175.800 0.074 0.000 1.089 69 F CA 1.026 59.108 58.000 0.136 0.000 1.282 69 F CB -0.559 38.512 39.000 0.117 0.000 1.010 69 F HN 0.105 nan 8.300 nan 0.000 0.485 70 I N -0.437 119.646 120.570 -0.811 0.000 2.252 70 I HA -0.208 3.963 4.170 0.000 0.000 0.245 70 I C 2.417 178.355 176.117 -0.297 0.000 1.102 70 I CA 1.199 62.038 61.300 -0.769 0.000 1.385 70 I CB -0.630 36.728 38.000 -1.070 0.000 1.064 70 I HN 0.231 nan 8.210 nan 0.000 0.414 71 F N 1.925 121.720 119.950 -0.257 0.000 2.126 71 F HA -0.246 4.281 4.527 0.000 0.000 0.299 71 F C 2.525 178.390 175.800 0.108 0.000 1.096 71 F CA 1.970 60.046 58.000 0.127 0.000 1.255 71 F CB -0.931 38.210 39.000 0.236 0.000 0.997 71 F HN -0.028 nan 8.300 nan 0.000 0.479 72 T N 0.773 115.304 114.554 -0.039 0.000 2.684 72 T HA -0.176 4.174 4.350 0.000 0.000 0.267 72 T C 2.262 176.901 174.700 -0.101 0.000 1.036 72 T CA 1.661 63.677 62.100 -0.139 0.000 1.148 72 T CB -0.947 67.917 68.868 -0.006 0.000 0.863 72 T HN 0.355 nan 8.240 nan 0.000 0.436 73 A N 1.805 124.605 122.820 -0.034 0.000 1.908 73 A HA -0.178 4.142 4.320 0.000 0.000 0.218 73 A C 2.106 179.641 177.584 -0.081 0.000 1.181 73 A CA 1.987 54.002 52.037 -0.036 0.000 0.627 73 A CB -0.609 18.372 19.000 -0.031 0.000 0.818 73 A HN 0.371 nan 8.150 nan 0.000 0.445 74 D N -0.878 119.508 120.400 -0.023 0.000 2.162 74 D HA -0.038 4.602 4.640 0.000 0.000 0.205 74 D C 1.861 178.139 176.300 -0.036 0.000 0.964 74 D CA 0.968 54.958 54.000 -0.016 0.000 0.847 74 D CB -0.433 40.600 40.800 0.389 0.000 0.988 74 D HN 0.316 nan 8.370 nan 0.000 0.480 75 L N 1.165 122.384 121.223 -0.006 0.000 2.042 75 L HA -0.095 4.245 4.340 0.000 0.000 0.210 75 L C 2.064 178.876 176.870 -0.097 0.000 1.076 75 L CA 1.827 56.636 54.840 -0.051 0.000 0.749 75 L CB -0.833 40.950 42.059 -0.459 0.000 0.893 75 L HN -0.014 nan 8.230 nan 0.000 0.432 76 A N -0.171 122.555 122.820 -0.158 0.000 1.892 76 A HA -0.291 4.029 4.320 0.000 0.000 0.218 76 A C 2.438 179.926 177.584 -0.160 0.000 1.188 76 A CA 2.294 54.241 52.037 -0.150 0.000 0.631 76 A CB -0.632 18.288 19.000 -0.133 0.000 0.822 76 A HN 0.563 nan 8.150 nan 0.000 0.447 77 R N -1.807 118.553 120.500 -0.234 0.000 2.092 77 R HA -0.018 4.322 4.340 0.000 0.000 0.231 77 R C 1.930 178.023 176.300 -0.346 0.000 1.119 77 R CA 1.456 57.361 56.100 -0.324 0.000 0.970 77 R CB -0.467 29.568 30.300 -0.442 0.000 0.864 77 R HN 0.615 nan 8.270 nan 0.000 0.440 78 F N 0.915 120.793 119.950 -0.121 0.000 2.161 78 F HA -0.198 4.329 4.527 0.001 0.000 0.300 78 F C 2.180 177.921 175.800 -0.098 0.000 1.089 78 F CA 0.888 58.826 58.000 -0.102 0.000 1.282 78 F CB -0.228 38.728 39.000 -0.075 0.000 1.010 78 F HN -0.043 nan 8.300 nan 0.000 0.485 79 L N -0.442 120.805 121.223 0.040 0.000 2.093 79 L HA -0.208 4.133 4.340 0.000 0.000 0.208 79 L C 2.769 179.607 176.870 -0.053 0.000 1.085 79 L CA 0.949 55.769 54.840 -0.034 0.000 0.755 79 L CB -0.910 41.092 42.059 -0.095 0.000 0.904 79 L HN 0.146 nan 8.230 nan 0.000 0.435 80 A N 0.100 122.874 122.820 -0.076 0.000 1.908 80 A HA -0.262 4.058 4.320 0.000 0.000 0.218 80 A C 1.874 179.425 177.584 -0.054 0.000 1.181 80 A CA 2.115 54.105 52.037 -0.078 0.000 0.627 80 A CB -0.599 18.340 19.000 -0.103 0.000 0.818 80 A HN 0.373 nan 8.150 nan 0.000 0.445 81 D N 0.015 120.391 120.400 -0.039 0.000 2.182 81 D HA -0.109 4.531 4.640 0.000 0.000 0.201 81 D C 1.288 177.589 176.300 0.003 0.000 0.986 81 D CA 1.154 55.150 54.000 -0.007 0.000 0.847 81 D CB -0.176 40.654 40.800 0.050 0.000 0.942 81 D HN 0.444 nan 8.370 nan 0.000 0.467 82 E N -0.508 119.694 120.200 0.002 0.000 2.465 82 E HA 0.190 4.540 4.350 0.000 0.000 0.191 82 E C 1.313 177.902 176.600 -0.019 0.000 1.053 82 E CA 0.235 56.633 56.400 -0.004 0.000 0.869 82 E CB 0.233 29.932 29.700 -0.002 0.000 0.977 82 E HN 0.261 nan 8.360 nan 0.000 0.483 83 G N 1.210 109.994 108.800 -0.027 0.000 2.179 83 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 83 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 83 G C 0.370 175.247 174.900 -0.039 0.000 1.010 83 G CA 0.489 45.570 45.100 -0.031 0.000 0.736 83 G HN 0.192 nan 8.290 nan 0.000 0.513 84 V N 2.652 122.533 119.914 -0.055 0.000 2.408 84 V HA 0.390 4.510 4.120 0.000 0.000 0.267 84 V C -1.105 174.934 176.094 -0.092 0.000 1.047 84 V CA -1.288 60.966 62.300 -0.077 0.000 0.937 84 V CB 1.256 33.011 31.823 -0.113 0.000 0.999 84 V HN 0.276 nan 8.190 nan 0.000 0.472 85 P HA 0.310 nan 4.420 nan 0.000 0.276 85 P C -0.655 176.561 177.300 -0.140 0.000 1.230 85 P CA 0.085 63.129 63.100 -0.094 0.000 0.776 85 P CB 1.558 33.218 31.700 -0.066 0.000 0.888 86 V N 1.103 120.921 119.914 -0.161 0.000 3.001 86 V HA 0.691 4.811 4.120 0.000 0.000 0.314 86 V C -0.828 175.106 176.094 -0.267 0.000 1.099 86 V CA -0.956 61.213 62.300 -0.218 0.000 0.989 86 V CB 2.543 34.248 31.823 -0.196 0.000 1.040 86 V HN 0.388 nan 8.190 nan 0.000 0.434 87 K N 2.221 122.379 120.400 -0.404 0.000 2.395 87 K HA 0.861 5.182 4.320 0.000 0.000 0.247 87 K C -1.693 174.731 176.600 -0.293 0.000 0.973 87 K CA -0.872 55.169 56.287 -0.409 0.000 0.828 87 K CB 2.603 34.681 32.500 -0.703 0.000 1.272 87 K HN 0.629 nan 8.250 nan 0.000 0.439 88 V N 1.955 121.762 119.914 -0.179 0.000 2.656 88 V HA 0.375 4.496 4.120 0.000 0.000 0.307 88 V C -0.706 175.272 176.094 -0.193 0.000 1.051 88 V CA -0.817 61.350 62.300 -0.221 0.000 0.893 88 V CB 1.862 33.538 31.823 -0.245 0.000 0.999 88 V HN 0.670 nan 8.190 nan 0.000 0.426 89 E N 2.564 122.593 120.200 -0.285 0.000 2.312 89 E HA 0.611 4.961 4.350 0.000 0.000 0.267 89 E C -1.661 174.669 176.600 -0.450 0.000 0.894 89 E CA -0.520 55.778 56.400 -0.170 0.000 0.773 89 E CB 2.784 32.498 29.700 0.024 0.000 1.241 89 E HN 0.457 nan 8.360 nan 0.000 0.432 90 F N 1.900 121.891 119.950 0.068 0.000 2.449 90 F HA 0.467 4.994 4.527 0.000 0.000 0.342 90 F C 0.522 176.354 175.800 0.054 0.000 1.127 90 F CA -0.876 57.159 58.000 0.058 0.000 0.975 90 F CB 1.034 40.059 39.000 0.041 0.000 1.146 90 F HN 0.275 nan 8.300 nan 0.000 0.444 91 I N 0.282 120.964 120.570 0.187 0.000 2.797 91 I HA 0.843 5.013 4.170 0.000 0.000 0.307 91 I C -1.242 174.941 176.117 0.110 0.000 1.033 91 I CA -0.744 60.633 61.300 0.127 0.000 1.071 91 I CB 2.249 40.304 38.000 0.093 0.000 1.255 91 I HN 0.618 nan 8.210 nan 0.000 0.445 92 C N 4.009 123.347 119.300 0.063 0.000 2.727 92 C HA 0.777 5.237 4.460 0.000 0.000 0.369 92 C C 0.763 175.754 174.990 0.002 0.000 1.067 92 C CA 0.309 59.350 59.018 0.039 0.000 1.273 92 C CB 0.626 28.385 27.740 0.033 0.000 1.778 92 C HN 1.044 nan 8.230 nan 0.000 0.467 93 A N 3.450 126.270 122.820 0.001 0.000 1.970 93 A HA 0.763 5.083 4.320 0.000 0.000 0.204 93 A C 1.159 178.711 177.584 -0.054 0.000 1.325 93 A CA 1.216 53.234 52.037 -0.032 0.000 0.767 93 A CB -0.417 18.583 19.000 0.001 0.000 0.949 93 A HN 1.330 nan 8.150 nan 0.000 0.481 109 L N -0.424 120.773 121.223 -0.043 0.000 3.048 109 L HA 0.649 4.989 4.340 0.000 0.000 0.278 109 L C -0.492 176.379 176.870 0.003 0.000 1.057 109 L CA 0.389 55.218 54.840 -0.017 0.000 1.073 109 L CB 0.476 nan 42.059 nan 0.000 1.802 109 L HN 0.532 nan 8.230 nan 0.000 0.562 110 L N 1.264 122.494 121.223 0.012 0.000 2.446 110 L HA 0.840 5.180 4.340 0.000 0.000 0.268 110 L C -1.276 175.629 176.870 0.059 0.000 0.975 110 L CA -0.394 54.471 54.840 0.042 0.000 0.848 110 L CB 1.489 43.581 42.059 0.055 0.000 1.225 110 L HN 0.366 nan 8.230 nan 0.000 0.410 111 D N 1.994 122.441 120.400 0.079 0.000 2.385 111 D HA 0.411 5.051 4.640 0.000 0.000 0.254 111 D C -0.328 176.041 176.300 0.115 0.000 1.053 111 D CA -0.226 53.845 54.000 0.118 0.000 0.992 111 D CB 2.143 43.041 40.800 0.163 0.000 1.145 111 D HN 0.367 nan 8.370 nan 0.000 0.523 112 V N -0.714 119.270 119.914 0.116 0.000 2.814 112 V HA 0.343 4.464 4.120 0.000 0.000 0.307 112 V C 1.392 177.531 176.094 0.074 0.000 1.089 112 V CA 0.721 63.072 62.300 0.085 0.000 1.212 112 V CB 0.036 31.882 31.823 0.038 0.000 0.912 112 V HN 0.655 nan 8.190 nan 0.000 0.497 113 R N 2.103 122.652 120.500 0.082 0.000 2.075 113 R HA 0.117 4.458 4.340 0.000 0.000 0.220 113 R C 0.911 177.243 176.300 0.053 0.000 1.118 113 R CA 1.105 57.248 56.100 0.071 0.000 0.986 113 R CB -0.992 nan 30.300 nan 0.000 0.884 113 R HN 0.881 nan 8.270 nan 0.000 0.439 114 D N 0.684 121.122 120.400 0.063 0.000 2.382 114 D HA 0.164 4.804 4.640 0.000 0.000 0.245 114 D C -0.364 175.910 176.300 -0.044 0.000 1.120 114 D CA 0.105 54.130 54.000 0.042 0.000 0.890 114 D CB 1.485 42.367 40.800 0.137 0.000 1.201 114 D HN 0.342 nan 8.370 nan 0.000 0.433 115 S N 0.617 116.281 115.700 -0.059 0.000 2.549 115 S HA 0.123 4.593 4.470 0.000 0.000 0.286 115 S C 0.870 175.335 174.600 -0.225 0.000 1.314 115 S CA -0.621 57.513 58.200 -0.110 0.000 1.062 115 S CB 0.260 63.411 63.200 -0.081 0.000 0.865 115 S HN 0.319 nan 8.310 nan 0.000 0.498 116 V N 2.310 122.069 119.914 -0.257 0.000 3.176 116 V HA 0.437 4.558 4.120 0.000 0.000 0.332 116 V C 0.411 176.346 176.094 -0.265 0.000 1.414 116 V CA -0.442 61.629 62.300 -0.382 0.000 1.133 116 V CB -0.682 30.893 31.823 -0.412 0.000 1.088 116 V HN 0.874 nan 8.190 nan 0.000 0.473 117 E N 1.886 121.970 120.200 -0.193 0.000 2.415 117 E HA 0.280 4.631 4.350 0.000 0.000 0.263 117 E C 1.217 177.721 176.600 -0.161 0.000 0.995 117 E CA 1.136 57.442 56.400 -0.156 0.000 0.915 117 E CB 0.144 29.773 29.700 -0.119 0.000 0.951 117 E HN 0.912 nan 8.360 nan 0.000 0.449 118 N N 2.894 121.495 118.700 -0.165 0.000 2.828 118 N HA -0.185 4.555 4.740 0.000 0.000 0.248 118 N C -0.360 174.997 175.510 -0.254 0.000 1.044 118 N CA 1.739 54.680 53.050 -0.182 0.000 0.851 118 N CB -1.145 nan 38.487 nan 0.000 1.136 118 N HN 0.430 nan 8.380 nan 0.000 0.572 119 R N 0.058 120.394 120.500 -0.273 0.000 2.720 119 R HA 0.529 4.869 4.340 0.000 0.000 0.272 119 R C -0.607 175.516 176.300 -0.295 0.000 0.991 119 R CA -0.767 55.170 56.100 -0.272 0.000 1.010 119 R CB 0.612 30.704 30.300 -0.346 0.000 1.141 119 R HN 0.614 nan 8.270 nan 0.000 0.494 120 H N 2.630 121.716 119.070 0.027 0.000 2.705 120 H HA 0.306 4.863 4.556 0.000 0.000 0.291 120 H C 0.324 175.722 175.328 0.116 0.000 1.085 120 H CA -0.213 55.864 56.048 0.048 0.000 1.357 120 H CB 0.586 30.392 29.762 0.073 0.000 1.419 120 H HN 0.446 nan 8.280 nan 0.000 0.462 121 I N 0.522 121.198 120.570 0.178 0.000 2.646 121 I HA 0.560 4.730 4.170 0.000 0.000 0.299 121 I C -0.573 175.639 176.117 0.158 0.000 1.036 121 I CA -1.100 60.285 61.300 0.142 0.000 1.074 121 I CB 2.621 40.640 38.000 0.031 0.000 1.258 121 I HN 0.362 nan 8.210 nan 0.000 0.430 122 M N 6.312 125.988 119.600 0.126 0.000 2.151 122 M HA 0.500 4.980 4.480 0.000 0.000 0.290 122 M C -1.898 174.460 176.300 0.096 0.000 0.965 122 M CA -0.559 54.816 55.300 0.127 0.000 0.930 122 M CB 1.793 34.439 32.600 0.077 0.000 1.560 122 M HN 0.676 nan 8.290 nan 0.000 0.438 123 L N 5.156 126.451 121.223 0.119 0.000 2.367 123 L HA 0.441 4.781 4.340 0.000 0.000 0.275 123 L C -0.765 176.182 176.870 0.129 0.000 1.129 123 L CA -0.603 54.303 54.840 0.111 0.000 0.839 123 L CB 1.196 43.327 42.059 0.119 0.000 1.133 123 L HN 0.439 nan 8.230 nan 0.000 0.453 124 V N 3.723 123.706 119.914 0.115 0.000 2.378 124 V HA 0.389 4.510 4.120 0.000 0.000 0.288 124 V C -0.127 176.101 176.094 0.225 0.000 1.016 124 V CA -0.659 61.734 62.300 0.154 0.000 0.840 124 V CB 1.520 33.367 31.823 0.040 0.000 0.994 124 V HN 0.661 nan 8.190 nan 0.000 0.431 125 E N 2.591 122.971 120.200 0.299 0.000 2.256 125 E HA 0.293 4.643 4.350 0.000 0.000 0.267 125 E C -0.263 176.486 176.600 0.248 0.000 0.892 125 E CA -0.474 56.069 56.400 0.239 0.000 0.775 125 E CB 2.591 32.391 29.700 0.166 0.000 1.207 125 E HN 0.812 nan 8.360 nan 0.000 0.420 126 D N 1.649 122.152 120.400 0.171 0.000 2.120 126 D HA 0.008 4.648 4.640 0.000 0.000 0.202 126 D C 0.898 177.182 176.300 -0.027 0.000 0.972 126 D CA 0.704 54.745 54.000 0.068 0.000 0.837 126 D CB 0.756 41.612 40.800 0.094 0.000 0.989 126 D HN 0.322 nan 8.370 nan 0.000 0.469 127 I N -0.227 120.346 120.570 0.005 0.000 2.722 127 I HA 0.322 4.492 4.170 0.000 0.000 0.292 127 I C -1.950 174.171 176.117 0.007 0.000 1.267 127 I CA -0.921 60.364 61.300 -0.025 0.000 1.036 127 I CB 2.357 40.317 38.000 -0.066 0.000 1.281 127 I HN -0.258 nan 8.210 nan 0.000 0.423 128 V N 7.061 126.980 119.914 0.008 0.000 2.487 128 V HA 0.405 4.525 4.120 0.000 0.000 0.298 128 V C -0.343 175.761 176.094 0.017 0.000 1.028 128 V CA -0.217 62.099 62.300 0.026 0.000 0.860 128 V CB 1.467 33.315 31.823 0.042 0.000 0.991 128 V HN 0.861 nan 8.190 nan 0.000 0.427 129 D N 2.794 123.209 120.400 0.024 0.000 3.013 129 D HA 0.000 4.641 4.640 0.000 0.000 0.235 129 D C 2.045 178.364 176.300 0.032 0.000 1.540 129 D CA 1.226 55.241 54.000 0.025 0.000 1.303 129 D CB 0.377 41.194 40.800 0.029 0.000 0.980 129 D HN 0.484 nan 8.370 nan 0.000 0.250 130 S N 0.049 115.772 115.700 0.038 0.000 2.453 130 S HA 0.261 4.731 4.470 0.000 0.000 0.231 130 S C 1.598 176.222 174.600 0.040 0.000 1.005 130 S CA 1.327 59.550 58.200 0.037 0.000 0.949 130 S CB 0.018 63.242 63.200 0.038 0.000 0.774 130 S HN 0.964 nan 8.310 nan 0.000 0.510 131 A N 0.409 123.256 122.820 0.045 0.000 3.383 131 A HA -0.194 4.126 4.320 0.000 0.000 0.264 131 A C 1.221 178.844 177.584 0.064 0.000 1.154 131 A CA 1.052 53.121 52.037 0.054 0.000 1.179 131 A CB -2.767 16.263 19.000 0.049 0.000 1.133 131 A HN 0.606 nan 8.150 nan 0.000 0.933 132 I N -0.463 120.142 120.570 0.058 0.000 2.226 132 I HA -0.237 3.933 4.170 0.000 0.000 0.245 132 I C 2.576 178.747 176.117 0.089 0.000 1.100 132 I CA 2.138 63.477 61.300 0.066 0.000 1.374 132 I CB -0.476 37.550 38.000 0.044 0.000 1.057 132 I HN 0.507 nan 8.210 nan 0.000 0.413 133 T N 1.157 115.756 114.554 0.076 0.000 2.674 133 T HA -0.196 4.154 4.350 0.000 0.000 0.265 133 T C 1.866 176.653 174.700 0.145 0.000 1.039 133 T CA 1.417 63.573 62.100 0.094 0.000 1.150 133 T CB -0.399 68.510 68.868 0.068 0.000 0.864 133 T HN 0.167 nan 8.240 nan 0.000 0.427 134 L N 1.275 122.567 121.223 0.116 0.000 2.042 134 L HA -0.084 4.256 4.340 0.000 0.000 0.210 134 L C 2.593 179.537 176.870 0.123 0.000 1.076 134 L CA 1.848 56.758 54.840 0.116 0.000 0.749 134 L CB -0.891 41.226 42.059 0.096 0.000 0.893 134 L HN 0.292 nan 8.230 nan 0.000 0.432 135 Q N -1.839 118.032 119.800 0.119 0.000 2.096 135 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 135 Q C 2.319 178.402 176.000 0.140 0.000 0.982 135 Q CA 2.259 58.128 55.803 0.111 0.000 0.850 135 Q CB -0.497 28.301 28.738 0.100 0.000 0.901 135 Q HN 0.653 nan 8.270 nan 0.000 0.422 136 Y N 0.787 121.121 120.300 0.057 0.000 2.145 136 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 136 Y C 1.805 177.766 175.900 0.101 0.000 1.145 136 Y CA 1.768 59.908 58.100 0.066 0.000 1.148 136 Y CB -0.263 38.216 38.460 0.031 0.000 0.981 136 Y HN 0.112 nan 8.280 nan 0.000 0.507 137 L N -0.641 120.658 121.223 0.127 0.000 2.083 137 L HA -0.265 4.075 4.340 0.000 0.000 0.209 137 L C 2.557 179.465 176.870 0.062 0.000 1.083 137 L CA 1.550 56.429 54.840 0.064 0.000 0.752 137 L CB -0.516 41.621 42.059 0.129 0.000 0.899 137 L HN 0.345 nan 8.230 nan 0.000 0.433 138 M N -0.773 118.866 119.600 0.064 0.000 2.065 138 M HA -0.222 4.259 4.480 0.000 0.000 0.259 138 M C 2.507 178.819 176.300 0.019 0.000 1.071 138 M CA 1.831 57.162 55.300 0.052 0.000 1.109 138 M CB -0.466 32.168 32.600 0.057 0.000 1.313 138 M HN 0.128 nan 8.290 nan 0.000 0.408 139 R N -0.572 119.927 120.500 -0.002 0.000 2.103 139 R HA -0.194 4.146 4.340 0.000 0.000 0.242 139 R C 2.132 178.395 176.300 -0.062 0.000 1.142 139 R CA 1.857 57.938 56.100 -0.031 0.000 0.960 139 R CB -0.738 29.546 30.300 -0.028 0.000 0.858 139 R HN 0.323 nan 8.270 nan 0.000 0.439 140 F N 0.943 120.732 119.950 -0.269 0.000 2.186 140 F HA -0.144 4.383 4.527 0.000 0.000 0.299 140 F C 2.233 177.941 175.800 -0.152 0.000 1.090 140 F CA 1.263 59.096 58.000 -0.279 0.000 1.307 140 F CB 0.069 38.783 39.000 -0.475 0.000 1.019 140 F HN -0.113 nan 8.300 nan 0.000 0.489 141 M N -0.116 119.497 119.600 0.021 0.000 2.254 141 M HA -0.098 4.382 4.480 0.000 0.000 0.265 141 M C 2.296 178.526 176.300 -0.117 0.000 1.066 141 M CA 1.227 56.503 55.300 -0.041 0.000 1.123 141 M CB -1.323 31.305 32.600 0.047 0.000 1.388 141 M HN 0.248 nan 8.290 nan 0.000 0.425 142 L N -0.035 121.133 121.223 -0.091 0.000 2.079 142 L HA -0.174 4.166 4.340 0.000 0.000 0.210 142 L C 2.351 179.146 176.870 -0.125 0.000 1.081 142 L CA 1.232 56.020 54.840 -0.086 0.000 0.752 142 L CB -0.770 41.257 42.059 -0.054 0.000 0.896 142 L HN 0.261 nan 8.230 nan 0.000 0.433 143 A N -0.723 121.988 122.820 -0.182 0.000 2.235 143 A HA -0.078 4.242 4.320 0.000 0.000 0.208 143 A C 1.893 179.343 177.584 -0.223 0.000 1.172 143 A CA 0.696 52.614 52.037 -0.198 0.000 0.786 143 A CB -0.294 18.568 19.000 -0.230 0.000 0.804 143 A HN 0.333 nan 8.150 nan 0.000 0.479 144 K N -0.540 119.722 120.400 -0.231 0.000 2.404 144 K HA 0.227 4.548 4.320 0.000 0.000 0.194 144 K C 0.647 177.156 176.600 -0.151 0.000 1.023 144 K CA 0.536 56.703 56.287 -0.200 0.000 1.094 144 K CB -0.038 32.337 32.500 -0.208 0.000 0.841 144 K HN 0.357 nan 8.250 nan 0.000 0.523 145 K N 1.481 121.802 120.400 -0.132 0.000 3.257 145 K HA -0.141 4.179 4.320 0.000 0.000 0.270 145 K C -2.578 173.949 176.600 -0.122 0.000 0.984 145 K CA 1.028 57.249 56.287 -0.110 0.000 0.739 145 K CB -2.886 nan 32.500 nan 0.000 1.351 145 K HN 0.268 nan 8.250 nan 0.000 0.463 146 P HA 0.414 nan 4.420 nan 0.000 0.272 146 P C 1.267 178.472 177.300 -0.158 0.000 1.230 146 P CA 0.286 63.296 63.100 -0.151 0.000 0.788 146 P CB 1.303 32.929 31.700 -0.122 0.000 0.949 147 A N 2.618 125.288 122.820 -0.251 0.000 1.892 147 A HA -0.081 4.239 4.320 0.000 0.000 0.218 147 A C 1.124 178.603 177.584 -0.174 0.000 1.188 147 A CA 2.176 54.025 52.037 -0.312 0.000 0.631 147 A CB -1.081 17.485 19.000 -0.724 0.000 0.822 147 A HN 0.784 nan 8.150 nan 0.000 0.447 148 S N -2.777 112.873 115.700 -0.083 0.000 2.579 148 S HA 0.643 5.113 4.470 0.000 0.000 0.272 148 S C -1.203 173.454 174.600 0.095 0.000 1.141 148 S CA -0.667 57.568 58.200 0.058 0.000 0.843 148 S CB 1.467 64.752 63.200 0.142 0.000 1.122 148 S HN 0.993 nan 8.310 nan 0.000 0.468 149 L N 1.079 122.364 121.223 0.104 0.000 2.381 149 L HA 0.806 5.146 4.340 0.000 0.000 0.274 149 L C -1.289 175.676 176.870 0.158 0.000 0.988 149 L CA -0.152 54.758 54.840 0.116 0.000 0.824 149 L CB 1.499 43.598 42.059 0.066 0.000 1.263 149 L HN 0.791 nan 8.230 nan 0.000 0.410 150 K N 2.255 122.783 120.400 0.214 0.000 2.444 150 K HA 0.744 5.064 4.320 0.000 0.000 0.252 150 K C -1.034 175.708 176.600 0.238 0.000 0.993 150 K CA -0.609 55.830 56.287 0.253 0.000 0.847 150 K CB 2.284 35.039 32.500 0.425 0.000 1.340 150 K HN 0.725 nan 8.250 nan 0.000 0.446 151 T N -2.447 112.252 114.554 0.242 0.000 2.841 151 T HA 0.545 4.896 4.350 0.000 0.000 0.283 151 T C -0.672 174.217 174.700 0.316 0.000 1.000 151 T CA -0.839 61.397 62.100 0.227 0.000 0.977 151 T CB 1.503 70.466 68.868 0.159 0.000 0.979 151 T HN 0.233 nan 8.240 nan 0.000 0.446 152 V N 3.280 123.374 119.914 0.301 0.000 2.604 152 V HA 0.814 4.935 4.120 0.000 0.000 0.305 152 V C -1.256 175.054 176.094 0.359 0.000 1.043 152 V CA -0.547 61.969 62.300 0.359 0.000 0.888 152 V CB 1.664 33.663 31.823 0.295 0.000 0.995 152 V HN 0.969 nan 8.190 nan 0.000 0.429 153 V N 7.208 127.308 119.914 0.310 0.000 2.638 153 V HA 0.342 4.463 4.120 0.000 0.000 0.306 153 V C 0.571 176.667 176.094 0.003 0.000 1.052 153 V CA -0.324 62.086 62.300 0.183 0.000 0.885 153 V CB 1.624 33.509 31.823 0.104 0.000 0.999 153 V HN 0.915 nan 8.190 nan 0.000 0.424 154 L N 5.133 126.147 121.223 -0.348 0.000 2.044 154 L HA 0.243 4.583 4.340 0.000 0.000 0.205 154 L C 0.438 177.136 176.870 -0.287 0.000 1.075 154 L CA 2.080 56.527 54.840 -0.655 0.000 0.747 154 L CB 0.037 41.396 42.059 -1.166 0.000 0.903 154 L HN 0.533 nan 8.230 nan 0.000 0.435 155 L N 0.804 121.909 121.223 -0.196 0.000 2.343 155 L HA 0.364 4.704 4.340 0.000 0.000 0.278 155 L C -1.208 175.623 176.870 -0.066 0.000 0.996 155 L CA -0.642 54.124 54.840 -0.123 0.000 0.831 155 L CB 1.445 43.429 42.059 -0.125 0.000 1.232 155 L HN -0.016 nan 8.230 nan 0.000 0.413 156 D N 3.282 123.657 120.400 -0.042 0.000 2.233 156 D HA 0.253 4.893 4.640 0.000 0.000 0.240 156 D C -0.506 175.784 176.300 -0.017 0.000 1.074 156 D CA -0.347 53.645 54.000 -0.015 0.000 0.838 156 D CB 1.411 42.212 40.800 0.001 0.000 1.124 156 D HN 0.298 nan 8.370 nan 0.000 0.475 157 K N 5.344 125.739 120.400 -0.009 0.000 2.459 157 K HA 0.225 4.545 4.320 0.000 0.000 0.218 157 K C -1.799 174.804 176.600 0.005 0.000 1.067 157 K CA -1.449 54.835 56.287 -0.005 0.000 1.045 157 K CB 1.654 34.151 32.500 -0.006 0.000 1.623 157 K HN 0.294 nan 8.250 nan 0.000 0.509 158 P HA -0.171 nan 4.420 nan 0.000 0.223 158 P C 1.067 178.373 177.300 0.010 0.000 1.151 158 P CA 1.104 64.210 63.100 0.009 0.000 0.787 158 P CB 0.223 31.927 31.700 0.006 0.000 0.788 159 S N -0.948 114.758 115.700 0.009 0.000 2.515 159 S HA 0.030 4.500 4.470 0.000 0.000 0.231 159 S C 2.089 176.699 174.600 0.016 0.000 0.987 159 S CA 0.864 59.071 58.200 0.011 0.000 0.936 159 S CB -1.540 61.666 63.200 0.009 0.000 0.766 159 S HN 0.220 nan 8.310 nan 0.000 0.528 160 G N 1.218 110.029 108.800 0.018 0.000 2.985 160 G HA2 0.113 4.073 3.960 0.000 0.000 0.209 160 G HA3 0.113 4.073 3.960 0.000 0.000 0.209 160 G C 0.507 175.422 174.900 0.025 0.000 1.165 160 G CA -0.595 44.520 45.100 0.024 0.000 0.776 160 G HN 0.209 nan 8.290 nan 0.000 0.541 161 R N 0.763 121.277 120.500 0.022 0.000 2.538 161 R HA 0.168 4.508 4.340 0.000 0.000 0.282 161 R C 0.667 176.982 176.300 0.025 0.000 1.009 161 R CA 0.063 56.177 56.100 0.025 0.000 1.063 161 R CB 0.838 31.151 30.300 0.022 0.000 0.945 161 R HN 0.065 nan 8.270 nan 0.000 0.414 162 K N 0.939 121.356 120.400 0.028 0.000 2.380 162 K HA 0.135 4.455 4.320 0.000 0.000 0.198 162 K C 0.676 177.293 176.600 0.029 0.000 1.070 162 K CA 0.347 56.651 56.287 0.027 0.000 1.040 162 K CB 0.577 33.094 32.500 0.028 0.000 0.903 162 K HN 0.489 nan 8.250 nan 0.000 0.549 163 V N -2.128 117.806 119.914 0.032 0.000 3.167 163 V HA 0.555 4.676 4.120 0.000 0.000 0.310 163 V C -1.209 174.904 176.094 0.032 0.000 1.207 163 V CA -1.141 61.179 62.300 0.033 0.000 1.059 163 V CB 2.488 34.336 31.823 0.041 0.000 1.079 163 V HN -0.177 nan 8.190 nan 0.000 0.446 164 D N 1.757 122.175 120.400 0.030 0.000 2.427 164 D HA 0.595 5.236 4.640 0.000 0.000 0.226 164 D C -0.474 175.843 176.300 0.029 0.000 1.076 164 D CA 0.224 54.240 54.000 0.026 0.000 0.849 164 D CB 1.589 42.402 40.800 0.021 0.000 1.052 164 D HN 0.954 nan 8.370 nan 0.000 0.515 165 V N 0.578 120.510 119.914 0.030 0.000 2.823 165 V HA 0.515 4.635 4.120 0.000 0.000 0.312 165 V C -0.482 175.629 176.094 0.027 0.000 1.072 165 V CA -1.192 61.128 62.300 0.034 0.000 0.937 165 V CB 2.122 33.973 31.823 0.047 0.000 1.013 165 V HN 0.245 nan 8.190 nan 0.000 0.430 166 L N 4.533 125.771 121.223 0.026 0.000 2.485 166 L HA 0.432 4.773 4.340 0.000 0.000 0.279 166 L C -0.127 176.759 176.870 0.025 0.000 1.124 166 L CA 0.601 55.450 54.840 0.016 0.000 0.888 166 L CB 0.617 42.683 42.059 0.011 0.000 1.217 166 L HN 0.648 nan 8.230 nan 0.000 0.464 167 V N 6.594 126.519 119.914 0.018 0.000 2.320 167 V HA 0.162 4.282 4.120 0.000 0.000 0.265 167 V C 0.809 176.893 176.094 -0.017 0.000 1.048 167 V CA -0.371 61.948 62.300 0.032 0.000 0.865 167 V CB 0.700 32.551 31.823 0.047 0.000 1.043 167 V HN 0.766 nan 8.190 nan 0.000 0.474 168 D N 3.472 123.847 120.400 -0.042 0.000 2.144 168 D HA -0.092 4.549 4.640 0.000 0.000 0.200 168 D C -0.066 175.948 176.300 -0.477 0.000 0.978 168 D CA 1.752 55.580 54.000 -0.287 0.000 0.833 168 D CB 0.290 40.890 40.800 -0.333 0.000 0.961 168 D HN 0.617 nan 8.370 nan 0.000 0.470 169 Y N 0.590 120.949 120.300 0.099 0.000 2.787 169 Y HA 0.288 4.839 4.550 0.001 0.000 0.352 169 Y C -2.325 173.635 175.900 0.100 0.000 1.027 169 Y CA -2.247 55.915 58.100 0.103 0.000 1.219 169 Y CB 1.600 40.140 38.460 0.132 0.000 1.110 169 Y HN -0.145 nan 8.280 nan 0.000 0.614 170 P HA 0.147 nan 4.420 nan 0.000 0.291 170 P C 0.614 177.969 177.300 0.090 0.000 1.340 170 P CA -0.060 63.102 63.100 0.102 0.000 0.799 170 P CB 2.073 33.803 31.700 0.050 0.000 0.917 171 V N 4.714 124.677 119.914 0.082 0.000 2.323 171 V HA -0.069 4.051 4.120 0.000 0.000 0.244 171 V C 1.296 177.390 176.094 -0.000 0.000 1.041 171 V CA 1.522 63.857 62.300 0.059 0.000 1.025 171 V CB -0.468 31.384 31.823 0.049 0.000 0.656 171 V HN 0.439 nan 8.190 nan 0.000 0.451 172 I N -0.621 119.924 120.570 -0.042 0.000 2.533 172 I HA 0.349 4.519 4.170 0.000 0.000 0.290 172 I C -0.595 175.495 176.117 -0.045 0.000 1.056 172 I CA -0.166 61.103 61.300 -0.053 0.000 1.057 172 I CB 2.164 40.109 38.000 -0.092 0.000 1.240 172 I HN -0.063 nan 8.210 nan 0.000 0.423 173 T N 6.959 121.494 114.554 -0.031 0.000 2.771 173 T HA 0.699 5.049 4.350 0.000 0.000 0.281 173 T C -0.262 174.421 174.700 -0.029 0.000 0.982 173 T CA -0.331 61.754 62.100 -0.024 0.000 0.978 173 T CB 0.876 69.736 68.868 -0.013 0.000 0.930 173 T HN 0.507 nan 8.240 nan 0.000 0.447 174 I N 1.253 121.805 120.570 -0.030 0.000 3.074 174 I HA 0.793 4.963 4.170 0.000 0.000 0.310 174 I C -2.792 173.313 176.117 -0.020 0.000 1.153 174 I CA -3.173 58.108 61.300 -0.031 0.000 0.993 174 I CB 2.188 40.162 38.000 -0.043 0.000 1.237 174 I HN 0.315 nan 8.210 nan 0.000 0.443 175 P HA 0.276 nan 4.420 nan 0.000 0.277 175 P C -0.972 176.327 177.300 -0.003 0.000 1.271 175 P CA -0.486 62.610 63.100 -0.007 0.000 0.795 175 P CB 0.507 32.204 31.700 -0.005 0.000 1.101 176 R N -0.020 120.485 120.500 0.008 0.000 2.522 176 R HA 0.505 4.845 4.340 0.000 0.000 0.284 176 R C -0.078 176.238 176.300 0.027 0.000 1.032 176 R CA 0.428 56.539 56.100 0.020 0.000 1.049 176 R CB -0.191 30.126 30.300 0.028 0.000 0.956 176 R HN 0.680 nan 8.270 nan 0.000 0.422 177 A N 3.223 126.067 122.820 0.039 0.000 2.581 177 A HA 0.267 4.587 4.320 0.000 0.000 0.294 177 A C -1.748 175.895 177.584 0.098 0.000 1.035 177 A CA -0.832 51.243 52.037 0.063 0.000 0.684 177 A CB 0.672 19.689 19.000 0.028 0.000 1.282 177 A HN 0.603 nan 8.150 nan 0.000 0.417 178 F N 2.498 122.448 119.950 0.001 0.000 2.421 178 F HA 0.529 5.056 4.527 0.000 0.000 0.358 178 F C 0.506 176.313 175.800 0.011 0.000 1.115 178 F CA 0.122 58.133 58.000 0.019 0.000 1.160 178 F CB 1.168 40.185 39.000 0.028 0.000 1.123 178 F HN 0.794 nan 8.300 nan 0.000 0.508 179 V N 6.457 126.155 119.914 -0.361 0.000 2.850 179 V HA 0.775 4.896 4.120 0.000 0.000 0.315 179 V C -0.398 175.582 176.094 -0.190 0.000 1.064 179 V CA -0.768 61.423 62.300 -0.181 0.000 0.979 179 V CB 1.642 33.381 31.823 -0.139 0.000 1.039 179 V HN 0.801 nan 8.190 nan 0.000 0.452 180 I N -0.262 120.301 120.570 -0.012 0.000 3.145 180 I HA 1.069 5.239 4.170 0.000 0.000 0.313 180 I C 0.161 176.295 176.117 0.028 0.000 1.122 180 I CA -0.528 60.819 61.300 0.079 0.000 0.987 180 I CB 1.971 40.091 38.000 0.200 0.000 1.236 180 I HN 1.571 nan 8.210 nan 0.000 0.453 181 G N 1.145 109.981 108.800 0.060 0.000 2.662 181 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 181 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 181 G C -0.579 174.381 174.900 0.100 0.000 1.271 181 G CA -0.007 45.104 45.100 0.018 0.000 0.816 181 G HN 2.025 nan 8.290 nan 0.000 0.608 182 Y N -0.357 119.903 120.300 -0.067 0.000 3.389 182 Y HA -0.065 4.485 4.550 0.000 0.000 0.213 182 Y C 2.017 177.889 175.900 -0.046 0.000 1.272 182 Y CA 3.230 61.292 58.100 -0.063 0.000 1.444 182 Y CB -1.025 37.391 38.460 -0.073 0.000 1.445 182 Y HN 2.842 nan 8.280 nan 0.000 0.583 183 G N -0.678 108.057 108.800 -0.108 0.000 2.217 183 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 183 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 183 G C 0.281 175.257 174.900 0.126 0.000 0.990 183 G CA 0.134 45.228 45.100 -0.011 0.000 0.627 183 G HN 0.473 nan 8.290 nan 0.000 0.522 184 M N 2.053 121.711 119.600 0.098 0.000 2.363 184 M HA 0.517 4.998 4.480 0.000 0.000 0.343 184 M C -0.236 176.146 176.300 0.135 0.000 1.165 184 M CA -0.694 54.659 55.300 0.088 0.000 1.046 184 M CB 1.417 34.026 32.600 0.014 0.000 1.648 184 M HN 0.402 nan 8.290 nan 0.000 0.452 185 D N 1.404 121.902 120.400 0.164 0.000 2.374 185 D HA 0.430 5.071 4.640 0.000 0.000 0.239 185 D C -1.648 174.911 176.300 0.431 0.000 0.991 185 D CA -0.458 53.679 54.000 0.228 0.000 0.960 185 D CB 2.049 42.920 40.800 0.120 0.000 1.284 185 D HN 0.461 nan 8.370 nan 0.000 0.512 186 F N 0.420 120.550 119.950 0.300 0.000 2.477 186 F HA 0.476 5.003 4.527 0.000 0.000 0.335 186 F C 0.513 176.354 175.800 0.069 0.000 1.130 186 F CA -0.169 58.010 58.000 0.300 0.000 0.948 186 F CB 1.234 40.469 39.000 0.391 0.000 1.154 186 F HN 0.735 nan 8.300 nan 0.000 0.439 187 A N 4.427 126.862 122.820 -0.642 0.000 2.704 187 A HA -0.211 4.109 4.320 0.000 0.000 0.299 187 A C 1.012 178.436 177.584 -0.267 0.000 1.507 187 A CA 1.484 53.206 52.037 -0.526 0.000 0.776 187 A CB -1.913 16.656 19.000 -0.718 0.000 1.027 187 A HN 1.039 nan 8.150 nan 0.000 0.475 188 E N -3.268 116.837 120.200 -0.158 0.000 4.153 188 E HA -0.177 4.173 4.350 0.000 0.000 0.376 188 E C 0.314 176.831 176.600 -0.138 0.000 0.598 188 E CA 1.382 57.715 56.400 -0.112 0.000 1.343 188 E CB -2.398 27.233 29.700 -0.113 0.000 1.793 188 E HN 1.106 nan 8.360 nan 0.000 0.392 189 S N -0.611 114.931 115.700 -0.263 0.000 2.672 189 S HA 0.466 4.936 4.470 0.000 0.000 0.276 189 S C 0.266 174.637 174.600 -0.380 0.000 1.207 189 S CA 0.161 58.059 58.200 -0.503 0.000 1.002 189 S CB 0.721 63.304 63.200 -1.030 0.000 0.998 189 S HN 0.252 nan 8.310 nan 0.000 0.542 190 Y N -1.591 118.746 120.300 0.061 0.000 4.936 190 Y HA -0.242 4.308 4.550 0.000 0.000 0.266 190 Y C 1.472 177.378 175.900 0.010 0.000 0.909 190 Y CA 0.225 58.338 58.100 0.021 0.000 1.828 190 Y CB -2.133 36.356 38.460 0.049 0.000 1.283 190 Y HN 0.615 nan 8.280 nan 0.000 0.511 191 R N 1.154 121.741 120.500 0.146 0.000 2.127 191 R HA -0.154 4.186 4.340 0.000 0.000 0.238 191 R C 1.996 178.351 176.300 0.092 0.000 1.134 191 R CA 1.522 57.706 56.100 0.140 0.000 0.975 191 R CB -0.235 30.191 30.300 0.209 0.000 0.865 191 R HN 0.651 nan 8.270 nan 0.000 0.447 192 E N 1.550 121.802 120.200 0.088 0.000 2.418 192 E HA -0.088 4.262 4.350 0.000 0.000 0.197 192 E C 0.371 176.971 176.600 -0.000 0.000 1.026 192 E CA 0.351 56.787 56.400 0.059 0.000 0.862 192 E CB -0.166 29.587 29.700 0.087 0.000 0.799 192 E HN 0.300 nan 8.360 nan 0.000 0.518 193 L N 1.387 122.554 121.223 -0.093 0.000 2.461 193 L HA 0.167 4.507 4.340 0.000 0.000 0.272 193 L C 1.899 178.717 176.870 -0.087 0.000 1.197 193 L CA -0.258 54.391 54.840 -0.317 0.000 0.836 193 L CB 0.422 42.016 42.059 -0.775 0.000 1.105 193 L HN -0.098 nan 8.230 nan 0.000 0.477 194 R N 0.325 120.867 120.500 0.070 0.000 2.153 194 R HA 0.015 4.355 4.340 0.000 0.000 0.218 194 R C -0.192 176.174 176.300 0.110 0.000 1.072 194 R CA 0.559 56.745 56.100 0.142 0.000 0.990 194 R CB 0.051 30.448 30.300 0.161 0.000 0.889 194 R HN 0.680 nan 8.270 nan 0.000 0.452 195 D N 0.052 120.530 120.400 0.130 0.000 2.272 195 D HA 0.281 4.921 4.640 0.000 0.000 0.247 195 D C -0.202 176.096 176.300 -0.004 0.000 0.990 195 D CA -0.461 53.568 54.000 0.049 0.000 0.931 195 D CB 1.813 42.690 40.800 0.128 0.000 1.195 195 D HN -0.094 nan 8.370 nan 0.000 0.477 196 I N 1.185 121.723 120.570 -0.054 0.000 2.342 196 I HA 0.201 4.372 4.170 0.000 0.000 0.291 196 I C -0.145 175.946 176.117 -0.043 0.000 1.010 196 I CA -0.291 60.977 61.300 -0.054 0.000 1.308 196 I CB 0.755 38.694 38.000 -0.102 0.000 1.400 196 I HN 0.129 nan 8.210 nan 0.000 0.488 197 C N 5.441 124.717 119.300 -0.039 0.000 2.667 197 C HA 0.554 5.014 4.460 0.000 0.000 0.323 197 C C 0.120 175.094 174.990 -0.025 0.000 1.214 197 C CA -0.799 58.202 59.018 -0.029 0.000 1.721 197 C CB 1.811 29.531 27.740 -0.033 0.000 2.275 197 C HN 0.412 nan 8.230 nan 0.000 0.491 198 V N 3.031 122.935 119.914 -0.017 0.000 2.406 198 V HA 0.227 4.348 4.120 0.000 0.000 0.272 198 V C 0.102 176.193 176.094 -0.004 0.000 1.043 198 V CA -0.266 62.036 62.300 0.003 0.000 0.915 198 V CB 1.085 32.908 31.823 0.000 0.000 0.988 198 V HN 0.685 nan 8.190 nan 0.000 0.466 199 L N 5.957 127.200 121.223 0.032 0.000 2.455 199 L HA 0.204 4.544 4.340 0.000 0.000 0.272 199 L C 0.699 177.514 176.870 -0.092 0.000 1.174 199 L CA 0.400 55.214 54.840 -0.043 0.000 0.869 199 L CB 0.068 42.121 42.059 -0.010 0.000 1.130 199 L HN 0.556 nan 8.230 nan 0.000 0.474 200 K N 4.509 124.835 120.400 -0.123 0.000 2.466 200 K HA -0.060 4.260 4.320 0.000 0.000 0.278 200 K C 1.463 177.986 176.600 -0.128 0.000 1.048 200 K CA 0.857 57.081 56.287 -0.105 0.000 1.088 200 K CB 0.511 32.953 32.500 -0.096 0.000 0.884 200 K HN 0.756 nan 8.250 nan 0.000 0.478 201 K N 1.653 121.997 120.400 -0.093 0.000 2.490 201 K HA -0.278 4.042 4.320 0.000 0.000 0.200 201 K C 0.870 177.404 176.600 -0.111 0.000 1.041 201 K CA 2.508 58.741 56.287 -0.090 0.000 0.933 201 K CB -1.336 nan 32.500 nan 0.000 0.753 201 K HN 0.816 nan 8.250 nan 0.000 0.506 202 E N 0.000 120.124 120.200 -0.127 0.000 2.725 202 E HA 0.000 4.350 4.350 0.000 0.000 0.291 202 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 202 E CB 0.000 nan 29.700 nan 0.000 0.812 202 E HN 0.000 nan 8.360 nan 0.000 0.440