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 2j0u_1_A DATA FIRST_RESID 38 DATA SEQUENCE PTFDTMGLRE DLLRGIYAYG FEKPSAIQQR AIKQIIKGRD VIAQSQSGTG DATA SEQUENCE KTATFSVSVL QCLDIQVRET QALILAPTRE LAVQVQKGLL ALGDYMNVQC DATA SEQUENCE HACIGGTNVG EDIRKLDYGQ HVVAGTPGRV FDMIRRRSLR TRAIKMLVLD DATA SEQUENCE EADEMLNKGF KEQIYDVYRY LPPATQVVLI SATLPHEILE MTNKFMTDPI DATA SEQUENCE RILVKRDELT LEGIKQFFVA VEREEWKFDT LCDLYDXXXI TQAVIFCNTK DATA SEQUENCE RKVDWLTEKM REANFTVSSM HGDMPQKERE SIMKEFRSGA SRVLISTDVW DATA SEQUENCE ARXXDVPQVS LIINYDLPNN RELYIHRIGR SGRYGRKGVA VNFVKNDDIR DATA SEQUENCE VLRDIEQYYS TQIDEMPMNV A 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.243 177.300 -0.095 0.000 1.155 38 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 38 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 39 T N -1.701 112.744 114.554 -0.182 0.000 3.047 39 T HA 0.557 4.868 4.350 -0.066 0.000 0.340 39 T C -0.030 174.517 174.700 -0.254 0.000 1.421 39 T CA -0.538 61.487 62.100 -0.126 0.000 1.090 39 T CB 0.466 69.330 68.868 -0.006 0.000 1.292 39 T HN -0.203 nan 8.240 nan 0.000 0.480 40 F N 0.920 120.886 119.950 0.027 0.000 2.317 40 F HA 0.078 4.567 4.527 -0.063 0.000 0.290 40 F C 2.349 178.142 175.800 -0.012 0.000 1.075 40 F CA 0.936 58.903 58.000 -0.055 0.000 1.380 40 F CB 0.295 39.177 39.000 -0.196 0.000 1.093 40 F HN 0.745 nan 8.300 nan 0.000 0.524 41 D N -0.592 119.961 120.400 0.254 0.000 2.149 41 D HA -0.271 4.330 4.640 -0.066 0.000 0.194 41 D C 2.057 178.411 176.300 0.091 0.000 1.001 41 D CA 1.892 55.993 54.000 0.168 0.000 0.849 41 D CB -1.690 39.213 40.800 0.172 0.000 0.939 41 D HN 0.239 nan 8.370 nan 0.000 0.449 42 T N -0.363 114.229 114.554 0.064 0.000 2.737 42 T HA -0.187 4.123 4.350 -0.066 0.000 0.269 42 T C 1.658 176.374 174.700 0.027 0.000 1.040 42 T CA 1.591 63.710 62.100 0.032 0.000 1.142 42 T CB -0.442 68.430 68.868 0.008 0.000 0.861 42 T HN 0.210 nan 8.240 nan 0.000 0.456 43 M N 0.732 120.353 119.600 0.034 0.000 2.633 43 M HA 0.260 4.700 4.480 -0.066 0.000 0.226 43 M C 1.275 177.593 176.300 0.031 0.000 1.137 43 M CA 0.361 55.677 55.300 0.027 0.000 1.020 43 M CB -0.356 32.263 32.600 0.031 0.000 1.675 43 M HN 0.377 nan 8.290 nan 0.000 0.500 44 G N 2.628 111.448 108.800 0.033 0.000 2.357 44 G HA2 -0.224 3.696 3.960 -0.066 0.000 0.282 44 G HA3 -0.224 3.696 3.960 -0.066 0.000 0.282 44 G C -0.148 174.762 174.900 0.016 0.000 0.910 44 G CA 0.127 45.241 45.100 0.024 0.000 1.267 44 G HN 0.480 nan 8.290 nan 0.000 0.476 45 L N 0.007 121.239 121.223 0.016 0.000 2.448 45 L HA 0.614 4.914 4.340 -0.066 0.000 0.258 45 L C 1.495 178.355 176.870 -0.018 0.000 1.104 45 L CA -1.335 53.499 54.840 -0.010 0.000 0.800 45 L CB 0.592 42.631 42.059 -0.034 0.000 1.241 45 L HN 0.530 nan 8.230 nan 0.000 0.472 46 R N 0.118 120.598 120.500 -0.033 0.000 2.490 46 R HA 0.224 4.525 4.340 -0.066 0.000 0.280 46 R C 0.563 176.840 176.300 -0.037 0.000 1.077 46 R CA 0.368 56.451 56.100 -0.028 0.000 1.065 46 R CB 0.924 31.207 30.300 -0.030 0.000 1.003 46 R HN 0.776 nan 8.270 nan 0.000 0.470 47 E N 3.112 123.298 120.200 -0.023 0.000 2.153 47 E HA -0.201 4.109 4.350 -0.066 0.000 0.194 47 E C 1.324 177.898 176.600 -0.043 0.000 0.988 47 E CA 1.790 58.175 56.400 -0.025 0.000 0.811 47 E CB -0.686 29.006 29.700 -0.013 0.000 0.746 47 E HN 0.907 nan 8.360 nan 0.000 0.466 48 D N 0.114 120.497 120.400 -0.028 0.000 2.178 48 D HA -0.123 4.478 4.640 -0.066 0.000 0.201 48 D C 2.051 178.351 176.300 0.001 0.000 0.980 48 D CA 1.391 55.390 54.000 -0.003 0.000 0.842 48 D CB -0.233 40.582 40.800 0.025 0.000 0.948 48 D HN 0.418 nan 8.370 nan 0.000 0.472 49 L N 0.449 121.644 121.223 -0.047 0.000 2.049 49 L HA 0.041 4.341 4.340 -0.066 0.000 0.203 49 L C 2.262 179.032 176.870 -0.166 0.000 1.074 49 L CA 0.952 55.737 54.840 -0.092 0.000 0.749 49 L CB -0.947 41.043 42.059 -0.116 0.000 0.907 49 L HN -0.057 nan 8.230 nan 0.000 0.439 50 L N 0.374 121.489 121.223 -0.180 0.000 2.129 50 L HA -0.245 4.055 4.340 -0.066 0.000 0.212 50 L C 2.964 179.696 176.870 -0.230 0.000 1.087 50 L CA 2.545 57.222 54.840 -0.270 0.000 0.757 50 L CB -0.950 41.039 42.059 -0.116 0.000 0.896 50 L HN 0.387 nan 8.230 nan 0.000 0.434 51 R N -0.487 119.942 120.500 -0.119 0.000 2.061 51 R HA -0.010 4.290 4.340 -0.066 0.000 0.230 51 R C 2.315 178.565 176.300 -0.083 0.000 1.140 51 R CA 1.515 57.539 56.100 -0.128 0.000 0.940 51 R CB -2.339 27.718 30.300 -0.405 0.000 0.839 51 R HN 0.546 nan 8.270 nan 0.000 0.429 52 G N 1.658 110.469 108.800 0.019 0.000 2.556 52 G HA2 -0.265 3.655 3.960 -0.066 0.000 0.220 52 G HA3 -0.265 3.655 3.960 -0.066 0.000 0.220 52 G C 1.581 176.492 174.900 0.019 0.000 1.156 52 G CA 1.360 46.562 45.100 0.170 0.000 0.766 52 G HN 0.464 nan 8.290 nan 0.000 0.583 53 I N -0.060 120.372 120.570 -0.230 0.000 2.099 53 I HA -0.160 3.971 4.170 -0.066 0.000 0.239 53 I C 2.572 178.586 176.117 -0.171 0.000 1.066 53 I CA 0.957 62.007 61.300 -0.418 0.000 1.324 53 I CB -1.723 35.631 38.000 -1.076 0.000 1.037 53 I HN 0.297 nan 8.210 nan 0.000 0.401 54 Y N 1.139 121.406 120.300 -0.056 0.000 2.242 54 Y HA -0.083 4.427 4.550 -0.066 0.000 0.291 54 Y C 2.689 178.631 175.900 0.069 0.000 1.137 54 Y CA 0.930 59.044 58.100 0.024 0.000 1.181 54 Y CB -0.452 38.002 38.460 -0.009 0.000 0.989 54 Y HN 0.136 nan 8.280 nan 0.000 0.527 55 A N -0.619 122.333 122.820 0.221 0.000 1.930 55 A HA -0.239 4.042 4.320 -0.066 0.000 0.217 55 A C 1.897 179.615 177.584 0.225 0.000 1.175 55 A CA 1.268 53.436 52.037 0.218 0.000 0.627 55 A CB -1.149 18.037 19.000 0.310 0.000 0.815 55 A HN 0.623 nan 8.150 nan 0.000 0.443 56 Y N 0.187 120.546 120.300 0.099 0.000 2.497 56 Y HA 0.180 4.690 4.550 -0.066 0.000 0.292 56 Y C 1.609 177.562 175.900 0.088 0.000 1.137 56 Y CA 1.049 59.196 58.100 0.078 0.000 1.285 56 Y CB -0.122 38.374 38.460 0.059 0.000 0.991 56 Y HN 0.490 nan 8.280 nan 0.000 0.556 57 G N -0.699 108.178 108.800 0.129 0.000 2.159 57 G HA2 -0.310 3.611 3.960 -0.066 0.000 0.227 57 G HA3 -0.310 3.611 3.960 -0.066 0.000 0.227 57 G C 0.166 175.170 174.900 0.173 0.000 0.986 57 G CA -0.127 45.012 45.100 0.066 0.000 0.651 57 G HN 0.405 nan 8.290 nan 0.000 0.523 58 F N 2.914 122.957 119.950 0.154 0.000 2.519 58 F HA 0.486 4.973 4.527 -0.067 0.000 0.375 58 F C 1.031 176.978 175.800 0.244 0.000 1.084 58 F CA 0.402 58.519 58.000 0.196 0.000 1.147 58 F CB 0.107 39.209 39.000 0.170 0.000 1.088 58 F HN 0.464 nan 8.300 nan 0.000 0.555 59 E N 4.952 125.382 120.200 0.382 0.000 2.452 59 E HA 0.245 4.556 4.350 -0.066 0.000 0.261 59 E C 0.541 177.526 176.600 0.640 0.000 0.987 59 E CA -0.045 56.583 56.400 0.380 0.000 0.926 59 E CB -0.252 29.536 29.700 0.147 0.000 0.934 59 E HN 0.999 nan 8.360 nan 0.000 0.452 60 K N 3.601 124.302 120.400 0.502 0.000 2.508 60 K HA 0.045 4.325 4.320 -0.066 0.000 0.262 60 K C -1.641 175.061 176.600 0.171 0.000 1.016 60 K CA 0.615 57.054 56.287 0.254 0.000 1.122 60 K CB -0.983 31.595 32.500 0.130 0.000 0.778 60 K HN 0.713 nan 8.250 nan 0.000 0.469 61 P HA 0.261 nan 4.420 nan 0.000 0.282 61 P C -0.157 177.141 177.300 -0.003 0.000 1.259 61 P CA -0.264 62.875 63.100 0.066 0.000 0.826 61 P CB 1.273 32.822 31.700 -0.252 0.000 1.064 62 S N 0.881 116.621 115.700 0.068 0.000 2.573 62 S HA 0.193 4.623 4.470 -0.066 0.000 0.277 62 S C 1.670 176.270 174.600 -0.001 0.000 1.346 62 S CA 0.160 58.378 58.200 0.030 0.000 1.034 62 S CB -0.022 63.206 63.200 0.046 0.000 0.879 62 S HN 0.570 nan 8.310 nan 0.000 0.528 63 A N 3.074 125.892 122.820 -0.003 0.000 1.915 63 A HA -0.161 4.120 4.320 -0.066 0.000 0.220 63 A C 2.088 179.673 177.584 0.001 0.000 1.198 63 A CA 2.106 54.139 52.037 -0.008 0.000 0.647 63 A CB -1.202 17.799 19.000 0.002 0.000 0.825 63 A HN 0.904 nan 8.150 nan 0.000 0.456 64 I N -0.956 119.624 120.570 0.016 0.000 2.142 64 I HA -0.321 3.809 4.170 -0.066 0.000 0.240 64 I C 2.898 179.035 176.117 0.032 0.000 1.078 64 I CA 1.753 63.068 61.300 0.024 0.000 1.343 64 I CB -0.522 37.497 38.000 0.031 0.000 1.046 64 I HN 0.469 nan 8.210 nan 0.000 0.405 65 Q N 0.174 120.003 119.800 0.048 0.000 2.030 65 Q HA -0.331 3.969 4.340 -0.066 0.000 0.204 65 Q C 2.241 178.260 176.000 0.032 0.000 0.986 65 Q CA 2.001 57.847 55.803 0.072 0.000 0.843 65 Q CB -0.319 28.500 28.738 0.134 0.000 0.904 65 Q HN 0.512 nan 8.270 nan 0.000 0.420 66 Q N 0.694 120.483 119.800 -0.018 0.000 2.152 66 Q HA -0.239 4.062 4.340 -0.066 0.000 0.206 66 Q C 2.175 178.165 176.000 -0.017 0.000 0.985 66 Q CA 1.308 57.077 55.803 -0.058 0.000 0.863 66 Q CB -0.002 28.677 28.738 -0.100 0.000 0.904 66 Q HN 0.211 nan 8.270 nan 0.000 0.422 67 R N -0.463 120.036 120.500 -0.001 0.000 2.073 67 R HA -0.161 4.139 4.340 -0.066 0.000 0.234 67 R C 2.199 178.511 176.300 0.020 0.000 1.134 67 R CA 1.279 57.385 56.100 0.010 0.000 0.952 67 R CB -0.395 29.914 30.300 0.015 0.000 0.850 67 R HN 0.361 nan 8.270 nan 0.000 0.433 68 A N 1.216 124.054 122.820 0.030 0.000 1.865 68 A HA -0.197 4.083 4.320 -0.066 0.000 0.217 68 A C 2.192 179.804 177.584 0.046 0.000 1.191 68 A CA 1.660 53.722 52.037 0.043 0.000 0.623 68 A CB -0.628 18.410 19.000 0.063 0.000 0.826 68 A HN 0.336 nan 8.150 nan 0.000 0.444 69 I N -0.532 120.064 120.570 0.044 0.000 2.127 69 I HA -0.296 3.835 4.170 -0.066 0.000 0.241 69 I C 2.466 178.601 176.117 0.029 0.000 1.075 69 I CA 1.525 62.850 61.300 0.041 0.000 1.334 69 I CB -0.326 37.694 38.000 0.034 0.000 1.040 69 I HN 0.192 nan 8.210 nan 0.000 0.405 70 K N 0.471 120.882 120.400 0.018 0.000 2.077 70 K HA -0.258 4.022 4.320 -0.066 0.000 0.213 70 K C 2.086 178.699 176.600 0.021 0.000 1.051 70 K CA 1.672 57.969 56.287 0.015 0.000 0.929 70 K CB -0.430 32.076 32.500 0.010 0.000 0.715 70 K HN 0.441 nan 8.250 nan 0.000 0.451 71 Q N -0.105 119.710 119.800 0.025 0.000 2.212 71 Q HA 0.093 4.394 4.340 -0.066 0.000 0.199 71 Q C 2.358 178.376 176.000 0.031 0.000 0.950 71 Q CA 0.482 56.301 55.803 0.027 0.000 0.863 71 Q CB 0.003 28.757 28.738 0.027 0.000 0.944 71 Q HN 0.375 nan 8.270 nan 0.000 0.465 72 I N 0.633 121.225 120.570 0.037 0.000 2.163 72 I HA -0.294 3.836 4.170 -0.066 0.000 0.243 72 I C 2.226 178.366 176.117 0.037 0.000 1.085 72 I CA 1.177 62.502 61.300 0.043 0.000 1.347 72 I CB -0.295 37.741 38.000 0.059 0.000 1.044 72 I HN 0.111 nan 8.210 nan 0.000 0.408 73 I N 0.574 121.163 120.570 0.032 0.000 2.226 73 I HA -0.292 3.838 4.170 -0.066 0.000 0.245 73 I C 2.360 178.491 176.117 0.023 0.000 1.100 73 I CA 1.448 62.764 61.300 0.025 0.000 1.374 73 I CB -0.317 37.695 38.000 0.020 0.000 1.057 73 I HN 0.120 nan 8.210 nan 0.000 0.413 74 K N 0.666 121.080 120.400 0.023 0.000 2.360 74 K HA -0.059 4.221 4.320 -0.066 0.000 0.201 74 K C 0.994 177.607 176.600 0.022 0.000 1.046 74 K CA 0.847 57.147 56.287 0.021 0.000 0.945 74 K CB -0.124 32.388 32.500 0.020 0.000 0.750 74 K HN 0.528 nan 8.250 nan 0.000 0.464 75 G N 1.360 110.175 108.800 0.026 0.000 2.207 75 G HA2 -0.195 3.725 3.960 -0.066 0.000 0.216 75 G HA3 -0.195 3.725 3.960 -0.066 0.000 0.216 75 G C -0.554 174.364 174.900 0.031 0.000 1.053 75 G CA -0.455 44.663 45.100 0.029 0.000 0.764 75 G HN 0.053 nan 8.290 nan 0.000 0.495 76 R N 0.175 120.694 120.500 0.032 0.000 2.604 76 R HA 0.409 4.709 4.340 -0.066 0.000 0.287 76 R C -0.677 175.644 176.300 0.035 0.000 0.970 76 R CA -0.917 55.202 56.100 0.032 0.000 0.946 76 R CB 0.952 31.269 30.300 0.029 0.000 1.127 76 R HN 0.176 nan 8.270 nan 0.000 0.473 77 D N 1.662 122.085 120.400 0.038 0.000 2.401 77 D HA 0.111 4.712 4.640 -0.066 0.000 0.254 77 D C -0.237 176.076 176.300 0.021 0.000 1.192 77 D CA 0.246 54.270 54.000 0.039 0.000 0.885 77 D CB 1.005 41.832 40.800 0.045 0.000 1.147 77 D HN 0.016 nan 8.370 nan 0.000 0.478 78 V N 3.962 123.886 119.914 0.016 0.000 2.555 78 V HA 0.414 4.494 4.120 -0.066 0.000 0.302 78 V C 0.437 176.519 176.094 -0.019 0.000 1.038 78 V CA -0.817 61.483 62.300 0.001 0.000 0.887 78 V CB 1.793 33.624 31.823 0.013 0.000 0.991 78 V HN 0.326 nan 8.190 nan 0.000 0.434 79 I N 3.711 124.253 120.570 -0.047 0.000 2.354 79 I HA 0.724 4.854 4.170 -0.066 0.000 0.292 79 I C 0.188 176.268 176.117 -0.063 0.000 0.989 79 I CA -0.409 60.850 61.300 -0.069 0.000 1.188 79 I CB 1.722 39.649 38.000 -0.122 0.000 1.342 79 I HN 0.683 nan 8.210 nan 0.000 0.457 80 A N 6.196 128.992 122.820 -0.041 0.000 2.410 80 A HA 0.429 4.709 4.320 -0.066 0.000 0.289 80 A C -0.399 177.176 177.584 -0.015 0.000 1.200 80 A CA -0.514 51.511 52.037 -0.020 0.000 0.751 80 A CB 0.930 19.941 19.000 0.019 0.000 1.161 80 A HN 0.740 nan 8.150 nan 0.000 0.459 81 Q N 1.476 121.258 119.800 -0.031 0.000 2.432 81 Q HA 0.394 4.694 4.340 -0.066 0.000 0.264 81 Q C 0.368 176.374 176.000 0.009 0.000 1.035 81 Q CA 0.628 56.420 55.803 -0.018 0.000 0.908 81 Q CB 0.499 29.220 28.738 -0.027 0.000 1.280 81 Q HN 0.863 nan 8.270 nan 0.000 0.455 82 S N 1.702 117.412 115.700 0.017 0.000 2.704 82 S HA 0.626 5.057 4.470 -0.066 0.000 0.296 82 S C -1.999 172.619 174.600 0.030 0.000 1.138 82 S CA -0.654 57.568 58.200 0.036 0.000 0.875 82 S CB 1.631 64.862 63.200 0.051 0.000 1.151 82 S HN 0.706 nan 8.310 nan 0.000 0.500 83 Q N 0.172 119.993 119.800 0.036 0.000 2.479 83 Q HA 0.519 4.820 4.340 -0.066 0.000 0.276 83 Q C -0.926 175.089 176.000 0.026 0.000 0.989 83 Q CA -0.811 55.008 55.803 0.026 0.000 0.864 83 Q CB 0.915 29.666 28.738 0.022 0.000 1.444 83 Q HN 0.898 nan 8.270 nan 0.000 0.388 84 S N 0.372 116.083 115.700 0.018 0.000 2.555 84 S HA 0.527 4.957 4.470 -0.066 0.000 0.293 84 S C 0.500 175.103 174.600 0.004 0.000 1.248 84 S CA 0.882 59.089 58.200 0.012 0.000 1.096 84 S CB -0.269 62.935 63.200 0.008 0.000 0.881 84 S HN 1.125 nan 8.310 nan 0.000 0.498 85 G N 2.006 110.804 108.800 -0.003 0.000 2.405 85 G HA2 0.459 4.380 3.960 -0.066 0.000 0.303 85 G HA3 0.459 4.380 3.960 -0.066 0.000 0.303 85 G C 0.328 175.200 174.900 -0.047 0.000 1.644 85 G CA 0.287 45.375 45.100 -0.020 0.000 0.899 85 G HN 0.634 nan 8.290 nan 0.000 0.667 86 T N 1.254 115.748 114.554 -0.100 0.000 2.083 86 T HA -0.332 3.979 4.350 -0.066 0.000 0.175 86 T C 2.367 176.946 174.700 -0.201 0.000 1.737 86 T CA 3.170 65.149 62.100 -0.203 0.000 0.972 86 T CB -0.822 67.834 68.868 -0.353 0.000 0.803 86 T HN 1.672 nan 8.240 nan 0.000 0.424 87 G N 1.117 109.778 108.800 -0.232 0.000 3.155 87 G HA2 0.032 3.952 3.960 -0.066 0.000 0.213 87 G HA3 0.032 3.952 3.960 -0.066 0.000 0.213 87 G C 1.041 176.014 174.900 0.121 0.000 1.196 87 G CA 0.689 45.798 45.100 0.016 0.000 0.846 87 G HN 0.610 nan 8.290 nan 0.000 0.516 88 K N 0.190 120.621 120.400 0.052 0.000 2.044 88 K HA -0.300 3.980 4.320 -0.066 0.000 0.224 88 K C 2.674 179.330 176.600 0.093 0.000 1.056 88 K CA 2.584 58.916 56.287 0.076 0.000 0.962 88 K CB -0.152 32.381 32.500 0.055 0.000 0.730 88 K HN 0.454 nan 8.250 nan 0.000 0.453 89 T N -2.746 111.805 114.554 -0.004 0.000 3.046 89 T HA 0.215 4.525 4.350 -0.066 0.000 0.242 89 T C 1.910 176.235 174.700 -0.626 0.000 1.018 89 T CA 0.648 62.589 62.100 -0.264 0.000 1.131 89 T CB -0.106 68.656 68.868 -0.176 0.000 0.904 89 T HN 0.259 nan 8.240 nan 0.000 0.459 90 A N 1.721 124.400 122.820 -0.235 0.000 1.927 90 A HA -0.111 4.170 4.320 -0.066 0.000 0.220 90 A C 2.568 180.079 177.584 -0.121 0.000 1.185 90 A CA 2.620 54.561 52.037 -0.161 0.000 0.639 90 A CB -1.804 17.318 19.000 0.204 0.000 0.820 90 A HN 0.583 nan 8.150 nan 0.000 0.451 91 T N -0.078 114.524 114.554 0.080 0.000 2.737 91 T HA -0.196 4.115 4.350 -0.066 0.000 0.269 91 T C 1.485 176.216 174.700 0.052 0.000 1.040 91 T CA 1.996 64.162 62.100 0.109 0.000 1.142 91 T CB -0.489 68.507 68.868 0.213 0.000 0.861 91 T HN 0.813 nan 8.240 nan 0.000 0.456 92 F N 0.916 120.896 119.950 0.049 0.000 2.387 92 F HA 0.340 4.827 4.527 -0.067 0.000 0.294 92 F C 2.274 178.070 175.800 -0.006 0.000 1.093 92 F CA 0.088 58.100 58.000 0.020 0.000 1.420 92 F CB -0.920 38.094 39.000 0.023 0.000 1.086 92 F HN -0.063 nan 8.300 nan 0.000 0.531 93 S N 1.295 116.693 115.700 -0.503 0.000 2.370 93 S HA -0.154 4.276 4.470 -0.066 0.000 0.226 93 S C 2.233 176.737 174.600 -0.159 0.000 1.033 93 S CA 1.451 59.470 58.200 -0.303 0.000 1.011 93 S CB -0.799 62.118 63.200 -0.471 0.000 0.852 93 S HN 0.307 nan 8.310 nan 0.000 0.457 94 V N 2.145 121.941 119.914 -0.196 0.000 2.282 94 V HA -0.225 3.855 4.120 -0.066 0.000 0.249 94 V C 2.469 178.516 176.094 -0.080 0.000 1.057 94 V CA 2.204 64.394 62.300 -0.182 0.000 1.032 94 V CB -1.049 30.631 31.823 -0.237 0.000 0.645 94 V HN 0.488 nan 8.190 nan 0.000 0.447 95 S N -0.564 115.130 115.700 -0.010 0.000 2.356 95 S HA -0.197 4.233 4.470 -0.066 0.000 0.223 95 S C 1.973 176.599 174.600 0.043 0.000 1.032 95 S CA 1.525 59.746 58.200 0.036 0.000 1.005 95 S CB -0.482 62.772 63.200 0.091 0.000 0.867 95 S HN 0.381 nan 8.310 nan 0.000 0.449 96 V N 1.975 121.935 119.914 0.077 0.000 2.515 96 V HA -0.061 4.019 4.120 -0.066 0.000 0.250 96 V C 1.932 178.043 176.094 0.028 0.000 1.058 96 V CA 1.340 63.685 62.300 0.075 0.000 1.064 96 V CB -0.481 31.418 31.823 0.128 0.000 0.675 96 V HN 0.443 nan 8.190 nan 0.000 0.461 97 L N -0.536 120.682 121.223 -0.009 0.000 2.056 97 L HA -0.171 4.129 4.340 -0.066 0.000 0.207 97 L C 2.603 179.448 176.870 -0.042 0.000 1.078 97 L CA 1.859 56.674 54.840 -0.040 0.000 0.749 97 L CB -0.641 41.370 42.059 -0.080 0.000 0.901 97 L HN 0.377 nan 8.230 nan 0.000 0.433 98 Q N 0.385 120.161 119.800 -0.040 0.000 2.014 98 Q HA -0.280 4.021 4.340 -0.066 0.000 0.207 98 Q C 2.244 178.235 176.000 -0.014 0.000 0.993 98 Q CA 2.724 58.508 55.803 -0.031 0.000 0.850 98 Q CB -0.871 27.853 28.738 -0.023 0.000 0.916 98 Q HN 0.666 nan 8.270 nan 0.000 0.417 99 C N 0.425 119.725 119.300 0.001 0.000 2.466 99 C HA 0.180 4.601 4.460 -0.066 0.000 0.283 99 C C 0.867 175.865 174.990 0.014 0.000 1.472 99 C CA -0.389 58.637 59.018 0.012 0.000 1.765 99 C CB -1.250 26.505 27.740 0.024 0.000 1.724 99 C HN 0.352 nan 8.230 nan 0.000 0.560 100 L N 1.281 122.507 121.223 0.005 0.000 2.473 100 L HA 0.470 4.770 4.340 -0.066 0.000 0.268 100 L C 0.327 177.193 176.870 -0.006 0.000 1.215 100 L CA 0.720 55.564 54.840 0.006 0.000 0.823 100 L CB 0.245 42.288 42.059 -0.028 0.000 1.099 100 L HN 0.499 nan 8.230 nan 0.000 0.483 101 D N 1.838 122.249 120.400 0.018 0.000 2.542 101 D HA 0.496 5.096 4.640 -0.066 0.000 0.252 101 D C 0.822 177.141 176.300 0.032 0.000 1.222 101 D CA -0.450 53.558 54.000 0.013 0.000 0.895 101 D CB 0.407 41.227 40.800 0.033 0.000 1.207 101 D HN 0.483 nan 8.370 nan 0.000 0.558 102 I N 1.124 121.658 120.570 -0.059 0.000 2.493 102 I HA -0.019 4.112 4.170 -0.066 0.000 0.254 102 I C 3.344 179.560 176.117 0.166 0.000 1.160 102 I CA 1.975 63.205 61.300 -0.116 0.000 1.445 102 I CB -0.433 37.452 38.000 -0.192 0.000 1.086 102 I HN 0.650 nan 8.210 nan 0.000 0.433 103 Q N 1.217 121.072 119.800 0.091 0.000 2.061 103 Q HA 0.027 4.327 4.340 -0.066 0.000 0.204 103 Q C 1.750 177.812 176.000 0.103 0.000 0.984 103 Q CA 1.844 57.698 55.803 0.085 0.000 0.846 103 Q CB -1.781 26.984 28.738 0.045 0.000 0.902 103 Q HN 0.552 nan 8.270 nan 0.000 0.421 104 V N 1.269 121.245 119.914 0.105 0.000 2.416 104 V HA 0.510 4.591 4.120 -0.066 0.000 0.260 104 V C 1.234 177.366 176.094 0.064 0.000 1.018 104 V CA 0.673 63.017 62.300 0.075 0.000 1.120 104 V CB -1.076 30.787 31.823 0.067 0.000 1.081 104 V HN 0.714 nan 8.190 nan 0.000 0.474 105 R N 2.883 123.364 120.500 -0.031 0.000 3.541 105 R HA 0.607 4.907 4.340 -0.066 0.000 0.277 105 R C 0.303 176.439 176.300 -0.274 0.000 1.539 105 R CA 1.010 56.977 56.100 -0.222 0.000 1.338 105 R CB -1.071 29.170 30.300 -0.100 0.000 1.343 105 R HN 1.530 nan 8.270 nan 0.000 0.623 106 E N -0.896 119.176 120.200 -0.212 0.000 2.370 106 E HA 0.630 4.940 4.350 -0.066 0.000 0.259 106 E C -0.411 176.112 176.600 -0.129 0.000 0.947 106 E CA -0.190 56.120 56.400 -0.149 0.000 0.809 106 E CB 0.723 30.379 29.700 -0.072 0.000 1.300 106 E HN 0.275 nan 8.360 nan 0.000 0.419 107 T N 1.732 116.246 114.554 -0.067 0.000 2.738 107 T HA 0.248 4.558 4.350 -0.066 0.000 0.293 107 T C 0.609 175.317 174.700 0.013 0.000 0.913 107 T CA 0.274 62.362 62.100 -0.019 0.000 1.103 107 T CB 0.329 69.194 68.868 -0.006 0.000 0.880 107 T HN 0.518 nan 8.240 nan 0.000 0.526 108 Q N 1.528 121.355 119.800 0.046 0.000 2.378 108 Q HA 0.391 4.691 4.340 -0.066 0.000 0.229 108 Q C 0.568 176.600 176.000 0.055 0.000 0.882 108 Q CA -0.088 55.748 55.803 0.054 0.000 0.936 108 Q CB 0.809 29.596 28.738 0.081 0.000 1.092 108 Q HN 0.687 nan 8.270 nan 0.000 0.535 109 A N 1.107 123.965 122.820 0.063 0.000 2.393 109 A HA 0.646 4.926 4.320 -0.066 0.000 0.306 109 A C -1.781 175.837 177.584 0.056 0.000 1.050 109 A CA -0.550 51.522 52.037 0.060 0.000 0.724 109 A CB 1.439 20.482 19.000 0.072 0.000 1.248 109 A HN 0.124 nan 8.150 nan 0.000 0.424 110 L N 3.579 124.829 121.223 0.045 0.000 2.376 110 L HA 0.687 4.988 4.340 -0.066 0.000 0.275 110 L C -1.290 175.595 176.870 0.024 0.000 0.987 110 L CA -0.519 54.345 54.840 0.039 0.000 0.828 110 L CB 1.399 43.479 42.059 0.034 0.000 1.249 110 L HN 0.684 nan 8.230 nan 0.000 0.409 111 I N 6.701 127.287 120.570 0.026 0.000 2.410 111 I HA 0.412 4.542 4.170 -0.066 0.000 0.286 111 I C -1.631 174.482 176.117 -0.007 0.000 1.009 111 I CA -0.614 60.683 61.300 -0.004 0.000 1.111 111 I CB 1.554 39.583 38.000 0.049 0.000 1.262 111 I HN 0.588 nan 8.210 nan 0.000 0.443 112 L N 7.462 128.660 121.223 -0.043 0.000 2.317 112 L HA 0.809 5.110 4.340 -0.066 0.000 0.281 112 L C -0.018 176.810 176.870 -0.070 0.000 1.024 112 L CA -0.510 54.309 54.840 -0.035 0.000 0.810 112 L CB 1.643 43.683 42.059 -0.033 0.000 1.240 112 L HN 0.696 nan 8.230 nan 0.000 0.427 113 A N 3.881 126.669 122.820 -0.054 0.000 2.479 113 A HA 0.776 5.056 4.320 -0.066 0.000 0.296 113 A C -2.254 175.257 177.584 -0.121 0.000 1.121 113 A CA -1.259 50.732 52.037 -0.077 0.000 0.743 113 A CB 1.561 20.553 19.000 -0.013 0.000 1.323 113 A HN 0.523 nan 8.150 nan 0.000 0.415 114 P HA -0.004 nan 4.420 nan 0.000 0.223 114 P C 0.480 177.781 177.300 0.001 0.000 1.151 114 P CA 1.715 64.660 63.100 -0.259 0.000 0.787 114 P CB -0.023 31.530 31.700 -0.245 0.000 0.788 115 T N -6.793 107.776 114.554 0.025 0.000 2.900 115 T HA 0.635 4.946 4.350 -0.066 0.000 0.303 115 T C 1.264 175.991 174.700 0.044 0.000 1.142 115 T CA -0.298 61.840 62.100 0.064 0.000 1.007 115 T CB 1.866 70.766 68.868 0.054 0.000 1.156 115 T HN -0.040 nan 8.240 nan 0.000 0.490 116 R N 1.312 121.840 120.500 0.046 0.000 2.136 116 R HA -0.208 4.092 4.340 -0.066 0.000 0.242 116 R C 2.050 178.359 176.300 0.014 0.000 1.131 116 R CA 3.060 59.174 56.100 0.023 0.000 0.937 116 R CB -2.021 28.292 30.300 0.021 0.000 0.863 116 R HN 0.999 nan 8.270 nan 0.000 0.435 117 E N 0.139 120.351 120.200 0.021 0.000 2.021 117 E HA -0.205 4.105 4.350 -0.066 0.000 0.200 117 E C 2.249 178.860 176.600 0.019 0.000 1.015 117 E CA 1.755 58.165 56.400 0.018 0.000 0.824 117 E CB -0.299 29.414 29.700 0.021 0.000 0.762 117 E HN 0.557 nan 8.360 nan 0.000 0.454 118 L N 0.406 121.644 121.223 0.024 0.000 2.081 118 L HA -0.227 4.073 4.340 -0.066 0.000 0.212 118 L C 2.646 179.538 176.870 0.036 0.000 1.080 118 L CA 1.284 56.142 54.840 0.030 0.000 0.754 118 L CB -0.426 41.650 42.059 0.027 0.000 0.893 118 L HN 0.331 nan 8.230 nan 0.000 0.433 119 A N -0.948 121.887 122.820 0.025 0.000 2.015 119 A HA -0.099 4.181 4.320 -0.066 0.000 0.219 119 A C 2.289 179.876 177.584 0.004 0.000 1.163 119 A CA 1.395 53.444 52.037 0.021 0.000 0.646 119 A CB -0.552 18.452 19.000 0.006 0.000 0.806 119 A HN 0.212 nan 8.150 nan 0.000 0.448 120 V N -0.292 119.619 119.914 -0.004 0.000 2.379 120 V HA -0.277 3.804 4.120 -0.066 0.000 0.245 120 V C 2.583 178.679 176.094 0.004 0.000 1.044 120 V CA 2.078 64.371 62.300 -0.013 0.000 1.036 120 V CB -0.834 30.982 31.823 -0.011 0.000 0.664 120 V HN 0.622 nan 8.190 nan 0.000 0.453 121 Q N -0.458 119.353 119.800 0.017 0.000 2.061 121 Q HA -0.204 4.097 4.340 -0.066 0.000 0.204 121 Q C 2.382 178.396 176.000 0.023 0.000 0.984 121 Q CA 2.083 57.901 55.803 0.026 0.000 0.846 121 Q CB -0.401 28.357 28.738 0.033 0.000 0.902 121 Q HN 0.510 nan 8.270 nan 0.000 0.421 122 V N 1.056 120.990 119.914 0.035 0.000 2.287 122 V HA -0.342 3.739 4.120 -0.066 0.000 0.248 122 V C 2.401 178.503 176.094 0.012 0.000 1.053 122 V CA 2.178 64.502 62.300 0.040 0.000 1.027 122 V CB -0.731 31.163 31.823 0.119 0.000 0.646 122 V HN 0.475 nan 8.190 nan 0.000 0.447 123 Q N 0.156 119.963 119.800 0.012 0.000 1.985 123 Q HA -0.308 3.992 4.340 -0.066 0.000 0.207 123 Q C 2.388 178.385 176.000 -0.004 0.000 0.996 123 Q CA 2.387 58.190 55.803 -0.000 0.000 0.851 123 Q CB -0.194 28.530 28.738 -0.023 0.000 0.921 123 Q HN 0.603 nan 8.270 nan 0.000 0.418 124 K N -0.601 119.800 120.400 0.002 0.000 2.113 124 K HA -0.157 4.123 4.320 -0.066 0.000 0.208 124 K C 2.065 178.670 176.600 0.007 0.000 1.047 124 K CA 1.126 57.421 56.287 0.013 0.000 0.928 124 K CB -0.410 32.107 32.500 0.028 0.000 0.716 124 K HN 0.430 nan 8.250 nan 0.000 0.446 125 G N 1.584 110.375 108.800 -0.015 0.000 2.433 125 G HA2 -0.245 3.676 3.960 -0.066 0.000 0.216 125 G HA3 -0.245 3.676 3.960 -0.066 0.000 0.216 125 G C 1.375 176.170 174.900 -0.175 0.000 1.186 125 G CA 0.392 45.435 45.100 -0.095 0.000 0.779 125 G HN 0.051 nan 8.290 nan 0.000 0.543 126 L N 0.644 121.792 121.223 -0.125 0.000 2.021 126 L HA -0.057 4.243 4.340 -0.066 0.000 0.215 126 L C 2.980 179.799 176.870 -0.085 0.000 1.074 126 L CA 1.261 56.038 54.840 -0.106 0.000 0.760 126 L CB -0.914 41.122 42.059 -0.037 0.000 0.889 126 L HN 0.225 nan 8.230 nan 0.000 0.433 127 L N -1.585 119.608 121.223 -0.050 0.000 1.994 127 L HA -0.231 4.070 4.340 -0.066 0.000 0.208 127 L C 2.650 179.488 176.870 -0.053 0.000 1.071 127 L CA 1.334 56.151 54.840 -0.038 0.000 0.745 127 L CB -0.957 41.093 42.059 -0.015 0.000 0.892 127 L HN 0.294 nan 8.230 nan 0.000 0.431 128 A N 0.401 123.201 122.820 -0.032 0.000 1.859 128 A HA -0.247 4.033 4.320 -0.066 0.000 0.217 128 A C 2.182 179.753 177.584 -0.022 0.000 1.198 128 A CA 2.050 54.098 52.037 0.019 0.000 0.629 128 A CB -0.965 18.136 19.000 0.168 0.000 0.830 128 A HN 0.294 nan 8.150 nan 0.000 0.446 129 L N -0.315 120.818 121.223 -0.148 0.000 2.042 129 L HA -0.101 4.200 4.340 -0.066 0.000 0.210 129 L C 2.618 179.443 176.870 -0.076 0.000 1.076 129 L CA 1.787 56.529 54.840 -0.163 0.000 0.749 129 L CB -0.733 41.139 42.059 -0.311 0.000 0.893 129 L HN 0.453 nan 8.230 nan 0.000 0.432 130 G N -1.994 106.754 108.800 -0.087 0.000 2.920 130 G HA2 -0.186 3.735 3.960 -0.066 0.000 0.208 130 G HA3 -0.186 3.735 3.960 -0.066 0.000 0.208 130 G C 1.074 175.932 174.900 -0.071 0.000 1.159 130 G CA 0.262 45.322 45.100 -0.066 0.000 0.784 130 G HN 0.303 nan 8.290 nan 0.000 0.535 131 D N -0.300 120.028 120.400 -0.120 0.000 2.392 131 D HA -0.050 4.551 4.640 -0.066 0.000 0.228 131 D C 0.700 176.742 176.300 -0.430 0.000 1.003 131 D CA 0.402 54.244 54.000 -0.263 0.000 0.917 131 D CB -0.064 40.534 40.800 -0.337 0.000 0.890 131 D HN 0.493 nan 8.370 nan 0.000 0.532 132 Y N -1.211 119.072 120.300 -0.028 0.000 2.660 132 Y HA 0.359 4.870 4.550 -0.066 0.000 0.254 132 Y C 1.449 177.325 175.900 -0.040 0.000 1.176 132 Y CA -0.243 57.842 58.100 -0.026 0.000 1.195 132 Y CB 0.429 38.876 38.460 -0.021 0.000 1.190 132 Y HN -0.077 nan 8.280 nan 0.000 0.535 133 M N -0.193 119.429 119.600 0.038 0.000 2.306 133 M HA 0.171 4.612 4.480 -0.066 0.000 0.292 133 M C 1.062 177.333 176.300 -0.050 0.000 1.018 133 M CA 0.455 55.748 55.300 -0.012 0.000 1.007 133 M CB 0.303 32.875 32.600 -0.047 0.000 1.510 133 M HN 0.453 nan 8.290 nan 0.000 0.537 134 N N 0.922 119.598 118.700 -0.040 0.000 2.705 134 N HA -0.105 4.595 4.740 -0.066 0.000 0.255 134 N C -0.376 175.091 175.510 -0.072 0.000 1.008 134 N CA 0.673 53.699 53.050 -0.041 0.000 0.742 134 N CB -2.697 35.777 38.487 -0.021 0.000 0.906 134 N HN 0.470 nan 8.380 nan 0.000 0.541 135 V N -2.237 117.631 119.914 -0.076 0.000 2.834 135 V HA 0.919 4.999 4.120 -0.066 0.000 0.301 135 V C 0.780 176.895 176.094 0.034 0.000 1.066 135 V CA 0.353 62.599 62.300 -0.091 0.000 1.052 135 V CB 1.358 33.135 31.823 -0.077 0.000 1.021 135 V HN 1.765 nan 8.190 nan 0.000 0.480 136 Q N 2.879 122.793 119.800 0.189 0.000 2.320 136 Q HA 0.644 4.944 4.340 -0.066 0.000 0.268 136 Q C -0.534 175.585 176.000 0.198 0.000 1.023 136 Q CA 0.004 55.947 55.803 0.233 0.000 0.744 136 Q CB 1.258 30.162 28.738 0.277 0.000 1.246 136 Q HN 2.453 nan 8.270 nan 0.000 0.462 137 C N -0.782 118.595 119.300 0.128 0.000 3.235 137 C HA 1.020 5.440 4.460 -0.066 0.000 0.351 137 C C -0.454 174.642 174.990 0.177 0.000 1.520 137 C CA -0.444 58.650 59.018 0.126 0.000 1.474 137 C CB 1.854 29.646 27.740 0.087 0.000 2.019 137 C HN 1.218 nan 8.230 nan 0.000 0.446 138 H N -0.191 118.896 119.070 0.028 0.000 3.114 138 H HA 0.504 5.020 4.556 -0.066 0.000 0.325 138 H C -1.368 173.974 175.328 0.023 0.000 1.206 138 H CA 0.430 56.490 56.048 0.020 0.000 1.316 138 H CB 1.667 31.435 29.762 0.011 0.000 1.981 138 H HN 1.265 nan 8.280 nan 0.000 0.527 139 A N 3.359 125.824 122.820 -0.592 0.000 2.269 139 A HA 0.361 4.642 4.320 -0.066 0.000 0.302 139 A C 0.222 177.343 177.584 -0.772 0.000 1.266 139 A CA -0.479 51.278 52.037 -0.467 0.000 0.894 139 A CB -0.306 18.547 19.000 -0.245 0.000 1.147 139 A HN 0.659 nan 8.150 nan 0.000 0.537 140 C N 3.498 122.602 119.300 -0.327 0.000 2.658 140 C HA 0.229 4.649 4.460 -0.066 0.000 0.376 140 C C 2.147 177.100 174.990 -0.061 0.000 1.202 140 C CA 0.596 59.569 59.018 -0.074 0.000 1.435 140 C CB -2.269 25.502 27.740 0.051 0.000 2.076 140 C HN 0.793 nan 8.230 nan 0.000 0.569 141 I N 2.525 123.057 120.570 -0.063 0.000 2.277 141 I HA 0.267 4.397 4.170 -0.066 0.000 0.243 141 I C 2.250 178.375 176.117 0.014 0.000 1.094 141 I CA 1.369 62.655 61.300 -0.024 0.000 1.393 141 I CB -1.593 36.395 38.000 -0.020 0.000 1.078 141 I HN 0.895 nan 8.210 nan 0.000 0.417 142 G N 0.952 109.772 108.800 0.035 0.000 2.447 142 G HA2 0.178 4.098 3.960 -0.066 0.000 0.293 142 G HA3 0.178 4.098 3.960 -0.066 0.000 0.293 142 G C 1.392 176.306 174.900 0.022 0.000 0.894 142 G CA 0.706 45.826 45.100 0.033 0.000 1.066 142 G HN 2.627 nan 8.290 nan 0.000 0.503 143 G N -1.464 107.347 108.800 0.020 0.000 2.324 143 G HA2 0.284 4.204 3.960 -0.066 0.000 0.292 143 G HA3 0.284 4.204 3.960 -0.066 0.000 0.292 143 G C 0.626 175.540 174.900 0.024 0.000 1.079 143 G CA 1.013 46.126 45.100 0.021 0.000 1.026 143 G HN 2.345 nan 8.290 nan 0.000 0.506 144 T N -0.775 113.790 114.554 0.018 0.000 2.704 144 T HA 0.521 4.832 4.350 -0.066 0.000 0.271 144 T C 0.783 175.494 174.700 0.018 0.000 1.000 144 T CA 1.377 63.486 62.100 0.016 0.000 1.216 144 T CB -0.491 68.383 68.868 0.010 0.000 0.961 144 T HN 1.952 nan 8.240 nan 0.000 0.515 145 N N 1.826 120.539 118.700 0.021 0.000 2.422 145 N HA 0.605 5.305 4.740 -0.066 0.000 0.264 145 N C 1.642 177.169 175.510 0.029 0.000 1.063 145 N CA -0.092 52.969 53.050 0.019 0.000 0.959 145 N CB 0.769 39.263 38.487 0.012 0.000 1.087 145 N HN 1.134 nan 8.380 nan 0.000 0.483 146 V N 1.835 121.762 119.914 0.022 0.000 2.594 146 V HA 0.011 4.091 4.120 -0.066 0.000 0.253 146 V C 2.544 178.644 176.094 0.010 0.000 1.069 146 V CA 2.736 65.050 62.300 0.023 0.000 1.082 146 V CB -1.022 30.807 31.823 0.010 0.000 0.680 146 V HN 0.869 nan 8.190 nan 0.000 0.469 147 G N 0.182 108.982 108.800 0.000 0.000 2.514 147 G HA2 -0.307 3.613 3.960 -0.066 0.000 0.217 147 G HA3 -0.307 3.613 3.960 -0.066 0.000 0.217 147 G C 1.550 176.439 174.900 -0.019 0.000 1.198 147 G CA 2.507 47.600 45.100 -0.012 0.000 0.780 147 G HN 0.847 nan 8.290 nan 0.000 0.565 148 E N 0.988 121.183 120.200 -0.008 0.000 2.118 148 E HA -0.171 4.139 4.350 -0.066 0.000 0.195 148 E C 2.053 178.619 176.600 -0.057 0.000 0.992 148 E CA 1.904 58.292 56.400 -0.020 0.000 0.804 148 E CB -0.726 28.981 29.700 0.011 0.000 0.741 148 E HN 0.500 nan 8.360 nan 0.000 0.458 149 D N -0.138 120.262 120.400 -0.000 0.000 2.077 149 D HA -0.086 4.515 4.640 -0.066 0.000 0.193 149 D C 2.243 178.492 176.300 -0.085 0.000 0.989 149 D CA 2.360 56.360 54.000 -0.000 0.000 0.831 149 D CB -0.913 39.987 40.800 0.166 0.000 0.979 149 D HN 0.577 nan 8.370 nan 0.000 0.449 150 I N 1.011 121.555 120.570 -0.043 0.000 2.300 150 I HA -0.250 3.880 4.170 -0.066 0.000 0.252 150 I C 2.626 178.697 176.117 -0.077 0.000 1.119 150 I CA 3.042 64.309 61.300 -0.056 0.000 1.384 150 I CB -1.851 36.123 38.000 -0.043 0.000 1.062 150 I HN 0.251 nan 8.210 nan 0.000 0.426 151 R N 0.457 120.907 120.500 -0.083 0.000 2.057 151 R HA -0.000 4.300 4.340 -0.066 0.000 0.229 151 R C 2.711 178.931 176.300 -0.133 0.000 1.136 151 R CA 2.680 58.727 56.100 -0.089 0.000 0.952 151 R CB -1.635 28.623 30.300 -0.071 0.000 0.848 151 R HN 0.938 nan 8.270 nan 0.000 0.430 152 K N 1.081 121.351 120.400 -0.217 0.000 2.103 152 K HA 0.149 4.429 4.320 -0.066 0.000 0.207 152 K C 2.302 178.743 176.600 -0.265 0.000 1.048 152 K CA 1.551 57.642 56.287 -0.327 0.000 0.930 152 K CB -0.663 31.393 32.500 -0.740 0.000 0.716 152 K HN 0.446 nan 8.250 nan 0.000 0.444 153 L N 0.152 121.246 121.223 -0.214 0.000 2.127 153 L HA -0.103 4.197 4.340 -0.066 0.000 0.203 153 L C 2.102 178.916 176.870 -0.093 0.000 1.080 153 L CA 1.052 55.819 54.840 -0.121 0.000 0.768 153 L CB -0.444 41.575 42.059 -0.067 0.000 0.924 153 L HN 0.386 nan 8.230 nan 0.000 0.444 154 D N 0.091 120.439 120.400 -0.087 0.000 2.172 154 D HA -0.264 4.336 4.640 -0.066 0.000 0.196 154 D C 1.937 178.193 176.300 -0.073 0.000 0.999 154 D CA 1.977 55.934 54.000 -0.072 0.000 0.856 154 D CB -0.019 40.743 40.800 -0.064 0.000 0.934 154 D HN 0.500 nan 8.370 nan 0.000 0.453 155 Y N -0.100 120.149 120.300 -0.084 0.000 2.477 155 Y HA 0.458 4.969 4.550 -0.066 0.000 0.303 155 Y C 1.367 177.219 175.900 -0.080 0.000 1.202 155 Y CA 0.382 58.437 58.100 -0.075 0.000 1.282 155 Y CB -0.552 37.864 38.460 -0.073 0.000 1.071 155 Y HN 0.120 nan 8.280 nan 0.000 0.510 156 G N 0.880 109.622 108.800 -0.097 0.000 3.436 156 G HA2 0.142 4.062 3.960 -0.066 0.000 0.685 156 G HA3 0.142 4.062 3.960 -0.066 0.000 0.685 156 G C -1.146 173.668 174.900 -0.145 0.000 1.039 156 G CA -0.404 44.616 45.100 -0.134 0.000 0.879 156 G HN 0.657 nan 8.290 nan 0.000 0.478 157 Q N 1.495 121.202 119.800 -0.155 0.000 2.274 157 Q HA 0.416 4.717 4.340 -0.066 0.000 0.268 157 Q C 0.783 176.720 176.000 -0.106 0.000 1.015 157 Q CA -0.767 54.984 55.803 -0.086 0.000 0.775 157 Q CB 1.491 30.232 28.738 0.005 0.000 1.256 157 Q HN 0.768 nan 8.270 nan 0.000 0.442 158 H N 0.279 119.360 119.070 0.018 0.000 2.357 158 H HA 0.034 4.551 4.556 -0.066 0.000 0.301 158 H C 0.841 176.184 175.328 0.025 0.000 1.082 158 H CA 1.221 57.280 56.048 0.017 0.000 1.342 158 H CB 0.620 30.389 29.762 0.013 0.000 1.389 158 H HN 0.269 nan 8.280 nan 0.000 0.511 159 V N 0.398 120.407 119.914 0.158 0.000 2.815 159 V HA 0.566 4.646 4.120 -0.066 0.000 0.314 159 V C -1.111 175.039 176.094 0.093 0.000 1.064 159 V CA -0.795 61.570 62.300 0.107 0.000 0.952 159 V CB 2.182 34.065 31.823 0.099 0.000 1.020 159 V HN -0.031 nan 8.190 nan 0.000 0.439 160 V N 4.897 124.858 119.914 0.079 0.000 2.668 160 V HA 0.867 4.948 4.120 -0.066 0.000 0.304 160 V C -0.041 176.087 176.094 0.057 0.000 1.071 160 V CA 0.043 62.389 62.300 0.076 0.000 0.894 160 V CB 1.474 33.340 31.823 0.070 0.000 1.008 160 V HN 1.278 nan 8.190 nan 0.000 0.425 161 A N 3.004 125.845 122.820 0.036 0.000 2.354 161 A HA 1.094 5.374 4.320 -0.066 0.000 0.321 161 A C 0.109 177.693 177.584 -0.001 0.000 1.125 161 A CA -0.095 51.955 52.037 0.023 0.000 0.799 161 A CB 2.055 21.071 19.000 0.026 0.000 1.293 161 A HN 1.931 nan 8.150 nan 0.000 0.452 162 G N -0.716 108.090 108.800 0.010 0.000 2.321 162 G HA2 0.552 4.473 3.960 -0.066 0.000 0.298 162 G HA3 0.552 4.473 3.960 -0.066 0.000 0.298 162 G C -0.491 174.432 174.900 0.038 0.000 1.385 162 G CA 0.001 45.109 45.100 0.014 0.000 0.856 162 G HN 1.523 nan 8.290 nan 0.000 0.584 163 T N -0.288 114.303 114.554 0.062 0.000 2.907 163 T HA 0.500 4.810 4.350 -0.066 0.000 0.298 163 T C -1.430 173.349 174.700 0.131 0.000 1.017 163 T CA -1.004 61.163 62.100 0.111 0.000 1.118 163 T CB 1.786 70.747 68.868 0.155 0.000 0.948 163 T HN 0.175 nan 8.240 nan 0.000 0.531 164 P HA -0.123 nan 4.420 nan 0.000 0.217 164 P C 1.711 179.102 177.300 0.152 0.000 1.148 164 P CA 1.419 64.610 63.100 0.152 0.000 0.834 164 P CB -0.289 31.541 31.700 0.217 0.000 0.783 165 G N -0.182 108.708 108.800 0.151 0.000 2.505 165 G HA2 -0.222 3.699 3.960 -0.066 0.000 0.214 165 G HA3 -0.222 3.699 3.960 -0.066 0.000 0.214 165 G C 1.684 176.671 174.900 0.146 0.000 1.237 165 G CA 0.358 45.547 45.100 0.147 0.000 0.802 165 G HN 0.074 nan 8.290 nan 0.000 0.549 166 R N -0.040 120.518 120.500 0.096 0.000 2.159 166 R HA -0.156 4.145 4.340 -0.066 0.000 0.252 166 R C 2.663 178.996 176.300 0.056 0.000 1.144 166 R CA 1.595 57.733 56.100 0.063 0.000 0.961 166 R CB -1.121 29.211 30.300 0.053 0.000 0.877 166 R HN 0.338 nan 8.270 nan 0.000 0.444 167 V N 0.254 120.214 119.914 0.077 0.000 2.307 167 V HA -0.227 3.853 4.120 -0.066 0.000 0.245 167 V C 2.065 178.190 176.094 0.053 0.000 1.045 167 V CA 1.757 64.094 62.300 0.061 0.000 1.024 167 V CB -0.623 31.244 31.823 0.072 0.000 0.651 167 V HN 0.190 nan 8.190 nan 0.000 0.449 168 F N 2.154 122.068 119.950 -0.059 0.000 2.333 168 F HA -0.136 4.351 4.527 -0.066 0.000 0.300 168 F C 2.067 177.792 175.800 -0.124 0.000 1.083 168 F CA 1.443 59.375 58.000 -0.114 0.000 1.395 168 F CB -0.895 38.054 39.000 -0.085 0.000 1.056 168 F HN 0.354 nan 8.300 nan 0.000 0.529 169 D N 0.296 120.636 120.400 -0.101 0.000 2.077 169 D HA -0.246 4.355 4.640 -0.066 0.000 0.193 169 D C 2.018 178.182 176.300 -0.226 0.000 0.989 169 D CA 1.870 55.765 54.000 -0.175 0.000 0.831 169 D CB -0.814 39.952 40.800 -0.056 0.000 0.979 169 D HN 0.401 nan 8.370 nan 0.000 0.449 170 M N -0.295 119.222 119.600 -0.139 0.000 2.722 170 M HA 0.243 4.684 4.480 -0.066 0.000 0.238 170 M C 1.581 177.776 176.300 -0.175 0.000 1.098 170 M CA 0.209 55.434 55.300 -0.126 0.000 1.062 170 M CB 0.052 32.619 32.600 -0.054 0.000 1.573 170 M HN 0.333 nan 8.290 nan 0.000 0.531 171 I N -1.178 119.219 120.570 -0.289 0.000 2.556 171 I HA -0.117 4.013 4.170 -0.066 0.000 0.251 171 I C 2.456 178.279 176.117 -0.489 0.000 1.105 171 I CA 0.635 61.705 61.300 -0.385 0.000 1.436 171 I CB -0.188 37.518 38.000 -0.490 0.000 1.139 171 I HN 0.176 nan 8.210 nan 0.000 0.438 172 R N 0.894 121.009 120.500 -0.642 0.000 2.075 172 R HA -0.109 4.191 4.340 -0.066 0.000 0.232 172 R C 2.498 178.627 176.300 -0.285 0.000 1.126 172 R CA 1.617 57.405 56.100 -0.520 0.000 0.963 172 R CB -0.375 29.574 30.300 -0.585 0.000 0.858 172 R HN 0.280 nan 8.270 nan 0.000 0.435 173 R N 1.332 121.687 120.500 -0.240 0.000 2.339 173 R HA -0.015 4.285 4.340 -0.066 0.000 0.199 173 R C 0.945 177.169 176.300 -0.127 0.000 1.018 173 R CA 0.906 56.916 56.100 -0.151 0.000 1.036 173 R CB -1.121 29.107 30.300 -0.121 0.000 0.899 173 R HN 0.376 nan 8.270 nan 0.000 0.473 174 R N -2.423 117.985 120.500 -0.152 0.000 3.847 174 R HA -0.262 4.039 4.340 -0.066 0.000 0.304 174 R C 1.769 178.018 176.300 -0.086 0.000 1.203 174 R CA 0.745 56.778 56.100 -0.112 0.000 0.835 174 R CB -2.571 27.681 30.300 -0.080 0.000 1.253 174 R HN 0.676 nan 8.270 nan 0.000 0.516 175 S N 0.440 116.087 115.700 -0.089 0.000 2.436 175 S HA 0.059 4.489 4.470 -0.066 0.000 0.228 175 S C 0.873 175.435 174.600 -0.062 0.000 1.014 175 S CA 0.743 58.901 58.200 -0.069 0.000 0.950 175 S CB 0.267 63.429 63.200 -0.064 0.000 0.784 175 S HN 0.188 nan 8.310 nan 0.000 0.504 176 L N 2.506 123.689 121.223 -0.066 0.000 2.276 176 L HA 0.637 4.937 4.340 -0.066 0.000 0.286 176 L C 0.193 177.034 176.870 -0.047 0.000 1.024 176 L CA -0.766 54.044 54.840 -0.049 0.000 0.826 176 L CB 0.625 42.659 42.059 -0.041 0.000 1.211 176 L HN 0.249 nan 8.230 nan 0.000 0.422 177 R N 2.330 122.808 120.500 -0.037 0.000 2.389 177 R HA 0.462 4.763 4.340 -0.066 0.000 0.295 177 R C 0.573 176.865 176.300 -0.013 0.000 1.075 177 R CA 0.384 56.469 56.100 -0.026 0.000 1.005 177 R CB -0.109 30.174 30.300 -0.028 0.000 0.987 177 R HN 0.808 nan 8.270 nan 0.000 0.452 178 T N 1.759 116.313 114.554 0.001 0.000 3.044 178 T HA 0.092 4.402 4.350 -0.066 0.000 0.250 178 T C 2.712 177.416 174.700 0.007 0.000 1.081 178 T CA 1.062 63.170 62.100 0.013 0.000 1.040 178 T CB 0.116 69.010 68.868 0.044 0.000 0.962 178 T HN 0.822 nan 8.240 nan 0.000 0.506 179 R N 1.262 121.763 120.500 0.002 0.000 2.117 179 R HA 0.263 4.563 4.340 -0.066 0.000 0.243 179 R C 1.719 178.018 176.300 -0.002 0.000 1.143 179 R CA 1.758 57.857 56.100 -0.001 0.000 0.968 179 R CB -1.096 29.202 30.300 -0.004 0.000 0.863 179 R HN 0.405 nan 8.270 nan 0.000 0.444 180 A N 0.240 123.060 122.820 -0.001 0.000 3.041 180 A HA 0.558 4.838 4.320 -0.066 0.000 0.307 180 A C -0.165 177.426 177.584 0.011 0.000 1.116 180 A CA -0.531 51.509 52.037 0.004 0.000 1.001 180 A CB -0.025 18.978 19.000 0.005 0.000 1.112 180 A HN 0.397 nan 8.150 nan 0.000 0.556 181 I N 1.045 121.621 120.570 0.009 0.000 2.322 181 I HA 0.207 4.338 4.170 -0.066 0.000 0.292 181 I C 1.589 177.716 176.117 0.018 0.000 1.060 181 I CA -0.282 61.027 61.300 0.016 0.000 1.309 181 I CB 1.318 39.327 38.000 0.014 0.000 1.415 181 I HN 0.456 nan 8.210 nan 0.000 0.492 182 K N 7.431 127.847 120.400 0.027 0.000 2.137 182 K HA 0.099 4.379 4.320 -0.066 0.000 0.202 182 K C 0.754 177.375 176.600 0.034 0.000 1.052 182 K CA 1.076 57.380 56.287 0.028 0.000 0.961 182 K CB 0.127 32.645 32.500 0.031 0.000 0.741 182 K HN 0.824 nan 8.250 nan 0.000 0.452 183 M N -1.139 118.484 119.600 0.039 0.000 2.433 183 M HA 0.713 5.154 4.480 -0.066 0.000 0.290 183 M C -1.463 174.861 176.300 0.041 0.000 1.173 183 M CA -1.178 54.148 55.300 0.044 0.000 0.905 183 M CB 2.129 34.756 32.600 0.045 0.000 1.692 183 M HN -0.002 nan 8.290 nan 0.000 0.462 184 L N 3.713 124.964 121.223 0.048 0.000 2.296 184 L HA 0.801 5.102 4.340 -0.066 0.000 0.286 184 L C -1.692 175.180 176.870 0.003 0.000 1.023 184 L CA -0.354 54.509 54.840 0.038 0.000 0.812 184 L CB 1.889 43.994 42.059 0.077 0.000 1.223 184 L HN 0.700 nan 8.230 nan 0.000 0.421 185 V N 6.589 126.471 119.914 -0.053 0.000 2.495 185 V HA 0.424 4.504 4.120 -0.066 0.000 0.298 185 V C -0.146 175.841 176.094 -0.179 0.000 1.031 185 V CA -0.480 61.724 62.300 -0.161 0.000 0.871 185 V CB 1.709 33.353 31.823 -0.298 0.000 0.988 185 V HN 0.624 nan 8.190 nan 0.000 0.432 186 L N 3.971 125.087 121.223 -0.177 0.000 2.371 186 L HA 0.444 4.744 4.340 -0.066 0.000 0.262 186 L C -0.183 176.569 176.870 -0.197 0.000 1.054 186 L CA -0.349 54.401 54.840 -0.149 0.000 0.924 186 L CB 0.897 42.910 42.059 -0.076 0.000 1.295 186 L HN 0.590 nan 8.230 nan 0.000 0.441 187 D N 2.456 122.714 120.400 -0.237 0.000 2.341 187 D HA 0.047 4.647 4.640 -0.066 0.000 0.245 187 D C 0.279 176.509 176.300 -0.117 0.000 1.106 187 D CA 0.183 54.066 54.000 -0.194 0.000 0.905 187 D CB 0.722 41.445 40.800 -0.128 0.000 1.202 187 D HN 0.432 nan 8.370 nan 0.000 0.426 188 E N 1.250 121.408 120.200 -0.070 0.000 2.183 188 E HA -0.310 4.001 4.350 -0.066 0.000 0.196 188 E C 0.639 177.171 176.600 -0.114 0.000 1.364 188 E CA 0.263 56.621 56.400 -0.070 0.000 0.700 188 E CB -1.312 28.350 29.700 -0.063 0.000 1.106 188 E HN 0.510 nan 8.360 nan 0.000 0.347 189 A N 0.768 123.532 122.820 -0.094 0.000 1.908 189 A HA -0.278 4.003 4.320 -0.066 0.000 0.218 189 A C 2.122 179.660 177.584 -0.076 0.000 1.181 189 A CA 2.498 54.481 52.037 -0.089 0.000 0.627 189 A CB -0.920 18.057 19.000 -0.040 0.000 0.818 189 A HN 0.696 nan 8.150 nan 0.000 0.445 190 D N -1.123 119.246 120.400 -0.051 0.000 2.133 190 D HA -0.139 4.461 4.640 -0.066 0.000 0.192 190 D C 1.921 178.195 176.300 -0.044 0.000 1.001 190 D CA 2.941 56.922 54.000 -0.032 0.000 0.844 190 D CB -0.932 39.857 40.800 -0.018 0.000 0.944 190 D HN 0.792 nan 8.370 nan 0.000 0.447 191 E N -1.657 118.494 120.200 -0.082 0.000 2.427 191 E HA 0.419 4.729 4.350 -0.066 0.000 0.196 191 E C 1.831 178.295 176.600 -0.225 0.000 1.028 191 E CA 0.962 57.304 56.400 -0.097 0.000 0.864 191 E CB -0.251 29.394 29.700 -0.091 0.000 0.813 191 E HN 0.698 nan 8.360 nan 0.000 0.514 192 M N -1.455 117.939 119.600 -0.343 0.000 3.058 192 M HA 0.267 4.707 4.480 -0.066 0.000 0.242 192 M C 1.817 178.037 176.300 -0.134 0.000 1.512 192 M CA 0.249 55.100 55.300 -0.749 0.000 1.274 192 M CB 0.610 32.800 32.600 -0.682 0.000 1.179 192 M HN 0.343 nan 8.290 nan 0.000 0.573 193 L N 0.490 121.674 121.223 -0.066 0.000 2.240 193 L HA 0.035 4.335 4.340 -0.066 0.000 0.211 193 L C 1.563 178.477 176.870 0.074 0.000 1.106 193 L CA 1.677 56.538 54.840 0.034 0.000 0.793 193 L CB -0.792 41.284 42.059 0.027 0.000 0.927 193 L HN 0.379 nan 8.230 nan 0.000 0.446 194 N N -0.904 117.832 118.700 0.061 0.000 2.405 194 N HA -0.005 4.695 4.740 -0.066 0.000 0.175 194 N C 0.329 175.897 175.510 0.097 0.000 1.051 194 N CA 0.290 53.378 53.050 0.064 0.000 0.899 194 N CB 0.454 38.965 38.487 0.040 0.000 1.000 194 N HN 0.244 nan 8.380 nan 0.000 0.451 195 K N -0.444 120.055 120.400 0.164 0.000 2.592 195 K HA 0.258 4.538 4.320 -0.066 0.000 0.203 195 K C 0.314 177.078 176.600 0.273 0.000 1.070 195 K CA -0.015 56.390 56.287 0.197 0.000 1.062 195 K CB 1.702 34.320 32.500 0.196 0.000 0.814 195 K HN 0.148 nan 8.250 nan 0.000 0.502 196 G N 0.976 109.925 108.800 0.249 0.000 2.227 196 G HA2 -0.182 3.739 3.960 -0.066 0.000 0.168 196 G HA3 -0.182 3.739 3.960 -0.066 0.000 0.168 196 G C 0.204 175.081 174.900 -0.038 0.000 1.006 196 G CA -0.534 44.589 45.100 0.038 0.000 0.684 196 G HN 0.184 nan 8.290 nan 0.000 0.489 197 F N 1.130 121.074 119.950 -0.010 0.000 2.678 197 F HA 0.394 4.882 4.527 -0.065 0.000 0.305 197 F C 2.426 178.209 175.800 -0.028 0.000 1.090 197 F CA 0.843 58.830 58.000 -0.022 0.000 1.272 197 F CB -0.204 38.783 39.000 -0.022 0.000 1.060 197 F HN 0.273 nan 8.300 nan 0.000 0.576 198 K N 0.836 121.334 120.400 0.164 0.000 2.089 198 K HA -0.210 4.071 4.320 -0.066 0.000 0.210 198 K C 1.740 178.389 176.600 0.081 0.000 1.048 198 K CA 2.106 58.445 56.287 0.088 0.000 0.926 198 K CB -0.957 31.581 32.500 0.063 0.000 0.714 198 K HN 0.330 nan 8.250 nan 0.000 0.448 199 E N 0.942 121.179 120.200 0.063 0.000 2.007 199 E HA -0.210 4.101 4.350 -0.066 0.000 0.194 199 E C 2.224 178.801 176.600 -0.039 0.000 0.999 199 E CA 1.192 57.619 56.400 0.046 0.000 0.811 199 E CB -0.530 29.165 29.700 -0.008 0.000 0.762 199 E HN 0.677 nan 8.360 nan 0.000 0.450 200 Q N 0.630 120.393 119.800 -0.061 0.000 2.045 200 Q HA -0.134 4.167 4.340 -0.066 0.000 0.206 200 Q C 2.605 178.542 176.000 -0.105 0.000 0.991 200 Q CA 1.235 56.964 55.803 -0.125 0.000 0.851 200 Q CB -0.537 28.195 28.738 -0.011 0.000 0.911 200 Q HN 0.378 nan 8.270 nan 0.000 0.418 201 I N -0.120 120.456 120.570 0.010 0.000 2.113 201 I HA -0.308 3.822 4.170 -0.066 0.000 0.238 201 I C 2.448 178.545 176.117 -0.033 0.000 1.070 201 I CA 1.460 62.750 61.300 -0.018 0.000 1.332 201 I CB -0.563 37.406 38.000 -0.051 0.000 1.044 201 I HN 0.125 nan 8.210 nan 0.000 0.402 202 Y N 2.301 122.512 120.300 -0.149 0.000 2.151 202 Y HA -0.352 4.159 4.550 -0.066 0.000 0.284 202 Y C 2.120 178.005 175.900 -0.025 0.000 1.166 202 Y CA 1.748 59.783 58.100 -0.107 0.000 1.163 202 Y CB -0.700 37.703 38.460 -0.095 0.000 0.974 202 Y HN 0.256 nan 8.280 nan 0.000 0.511 203 D N -0.308 119.858 120.400 -0.390 0.000 2.133 203 D HA -0.193 4.407 4.640 -0.066 0.000 0.195 203 D C 2.456 178.646 176.300 -0.184 0.000 0.997 203 D CA 1.877 55.533 54.000 -0.573 0.000 0.840 203 D CB -0.575 39.503 40.800 -1.204 0.000 0.947 203 D HN 0.354 nan 8.370 nan 0.000 0.452 204 V N 0.541 120.410 119.914 -0.075 0.000 2.237 204 V HA -0.292 3.789 4.120 -0.066 0.000 0.245 204 V C 2.186 178.377 176.094 0.163 0.000 1.046 204 V CA 1.578 63.971 62.300 0.154 0.000 1.007 204 V CB -0.817 31.073 31.823 0.112 0.000 0.638 204 V HN 0.135 nan 8.190 nan 0.000 0.445 205 Y N 1.341 121.618 120.300 -0.040 0.000 2.096 205 Y HA -0.382 4.129 4.550 -0.066 0.000 0.276 205 Y C 2.727 178.626 175.900 -0.002 0.000 1.209 205 Y CA 2.302 60.385 58.100 -0.029 0.000 1.137 205 Y CB -0.363 38.073 38.460 -0.041 0.000 0.956 205 Y HN 0.140 nan 8.280 nan 0.000 0.506 206 R N -1.450 119.045 120.500 -0.007 0.000 2.103 206 R HA -0.224 4.077 4.340 -0.066 0.000 0.242 206 R C 0.673 176.879 176.300 -0.157 0.000 1.142 206 R CA 1.710 57.730 56.100 -0.133 0.000 0.960 206 R CB -0.702 29.445 30.300 -0.255 0.000 0.858 206 R HN 0.349 nan 8.270 nan 0.000 0.439 207 Y N 0.732 120.987 120.300 -0.076 0.000 2.994 207 Y HA 0.218 4.728 4.550 -0.066 0.000 0.393 207 Y C -0.524 175.328 175.900 -0.080 0.000 1.118 207 Y CA -0.029 58.041 58.100 -0.050 0.000 1.906 207 Y CB -0.066 38.397 38.460 0.004 0.000 1.925 207 Y HN -0.057 nan 8.280 nan 0.000 0.446 208 L N 1.084 122.277 121.223 -0.051 0.000 2.465 208 L HA 0.554 4.854 4.340 -0.066 0.000 0.257 208 L C -2.418 174.379 176.870 -0.121 0.000 0.988 208 L CA -2.082 52.707 54.840 -0.084 0.000 0.827 208 L CB 2.028 44.001 42.059 -0.142 0.000 1.397 208 L HN -0.063 nan 8.230 nan 0.000 0.410 209 P HA 0.256 nan 4.420 nan 0.000 0.271 209 P C -2.769 174.483 177.300 -0.080 0.000 1.218 209 P CA -1.127 61.934 63.100 -0.065 0.000 0.780 209 P CB -0.015 31.665 31.700 -0.034 0.000 0.901 210 P HA 0.114 nan 4.420 nan 0.000 0.277 210 P C -0.503 176.789 177.300 -0.013 0.000 1.271 210 P CA -0.531 62.543 63.100 -0.043 0.000 0.795 210 P CB 0.283 31.968 31.700 -0.025 0.000 1.101 211 A N 1.128 123.955 122.820 0.011 0.000 2.569 211 A HA 0.098 4.378 4.320 -0.066 0.000 0.288 211 A C 0.634 178.236 177.584 0.030 0.000 1.326 211 A CA 0.543 52.601 52.037 0.036 0.000 0.978 211 A CB -1.747 17.286 19.000 0.056 0.000 1.054 211 A HN 0.447 nan 8.150 nan 0.000 0.558 212 T N 2.381 116.939 114.554 0.007 0.000 2.937 212 T HA 0.135 4.445 4.350 -0.066 0.000 0.316 212 T C 0.578 175.324 174.700 0.076 0.000 1.079 212 T CA 0.415 62.528 62.100 0.022 0.000 1.131 212 T CB 0.364 69.223 68.868 -0.016 0.000 1.000 212 T HN 0.812 nan 8.240 nan 0.000 0.549 213 Q N 2.063 121.905 119.800 0.070 0.000 2.327 213 Q HA 0.430 4.730 4.340 -0.066 0.000 0.254 213 Q C -1.360 174.704 176.000 0.106 0.000 0.952 213 Q CA -0.551 55.301 55.803 0.082 0.000 0.884 213 Q CB 0.607 29.380 28.738 0.058 0.000 1.224 213 Q HN 0.444 nan 8.270 nan 0.000 0.422 214 V N 4.240 124.228 119.914 0.123 0.000 2.487 214 V HA 0.445 4.525 4.120 -0.066 0.000 0.298 214 V C -0.669 175.474 176.094 0.082 0.000 1.028 214 V CA -0.873 61.511 62.300 0.140 0.000 0.860 214 V CB 1.702 33.678 31.823 0.254 0.000 0.991 214 V HN 0.641 nan 8.190 nan 0.000 0.427 215 V N 5.799 125.736 119.914 0.039 0.000 2.409 215 V HA 0.447 4.528 4.120 -0.066 0.000 0.291 215 V C -0.527 175.545 176.094 -0.036 0.000 1.020 215 V CA -0.577 61.720 62.300 -0.005 0.000 0.848 215 V CB 1.897 33.696 31.823 -0.039 0.000 0.990 215 V HN 0.645 nan 8.190 nan 0.000 0.430 216 L N 7.229 128.438 121.223 -0.023 0.000 2.295 216 L HA 0.620 4.921 4.340 -0.066 0.000 0.281 216 L C -0.675 176.159 176.870 -0.060 0.000 1.018 216 L CA -0.115 54.708 54.840 -0.029 0.000 0.841 216 L CB 0.957 43.026 42.059 0.016 0.000 1.218 216 L HN 0.541 nan 8.230 nan 0.000 0.424 217 I N 4.144 124.651 120.570 -0.105 0.000 2.331 217 I HA 0.434 4.565 4.170 -0.066 0.000 0.292 217 I C 0.254 176.344 176.117 -0.045 0.000 0.998 217 I CA 0.174 61.434 61.300 -0.066 0.000 1.267 217 I CB 1.686 39.635 38.000 -0.084 0.000 1.386 217 I HN 0.651 nan 8.210 nan 0.000 0.476 218 S N 3.843 119.531 115.700 -0.019 0.000 2.543 218 S HA 0.647 5.078 4.470 -0.066 0.000 0.273 218 S C 0.560 175.158 174.600 -0.003 0.000 1.152 218 S CA -0.030 58.161 58.200 -0.015 0.000 0.910 218 S CB 1.437 64.620 63.200 -0.028 0.000 1.105 218 S HN 0.688 nan 8.310 nan 0.000 0.465 219 A N 2.906 125.729 122.820 0.005 0.000 1.858 219 A HA 0.143 4.423 4.320 -0.066 0.000 0.216 219 A C 1.350 178.935 177.584 0.001 0.000 1.190 219 A CA 2.065 54.107 52.037 0.009 0.000 0.617 219 A CB -1.287 17.721 19.000 0.012 0.000 0.827 219 A HN 1.322 nan 8.150 nan 0.000 0.443 220 T N -2.453 112.100 114.554 -0.002 0.000 2.902 220 T HA 0.640 4.950 4.350 -0.066 0.000 0.283 220 T C -0.559 174.135 174.700 -0.010 0.000 1.009 220 T CA -0.629 61.469 62.100 -0.002 0.000 1.051 220 T CB 1.294 70.164 68.868 0.003 0.000 0.999 220 T HN 0.183 nan 8.240 nan 0.000 0.474 221 L N 3.004 124.221 121.223 -0.011 0.000 2.488 221 L HA 0.375 4.675 4.340 -0.066 0.000 0.250 221 L C -2.501 174.369 176.870 -0.000 0.000 1.280 221 L CA -1.863 52.965 54.840 -0.020 0.000 0.929 221 L CB 1.168 43.199 42.059 -0.047 0.000 1.200 221 L HN 0.504 nan 8.230 nan 0.000 0.495 222 P HA 0.048 nan 4.420 nan 0.000 0.272 222 P C 0.852 178.191 177.300 0.066 0.000 1.230 222 P CA -0.257 62.871 63.100 0.047 0.000 0.788 222 P CB 0.668 32.394 31.700 0.044 0.000 0.949 223 H N 1.683 120.750 119.070 -0.004 0.000 2.362 223 H HA -0.293 4.223 4.556 -0.067 0.000 0.294 223 H C 1.893 177.215 175.328 -0.010 0.000 1.113 223 H CA 2.770 58.815 56.048 -0.004 0.000 1.253 223 H CB -0.116 29.647 29.762 0.001 0.000 1.363 223 H HN 0.578 nan 8.280 nan 0.000 0.494 224 E N 1.408 121.658 120.200 0.083 0.000 2.070 224 E HA -0.176 4.135 4.350 -0.066 0.000 0.197 224 E C 2.403 178.982 176.600 -0.035 0.000 1.004 224 E CA 1.553 57.968 56.400 0.024 0.000 0.805 224 E CB -0.825 28.904 29.700 0.048 0.000 0.744 224 E HN 0.643 nan 8.360 nan 0.000 0.451 225 I N -0.382 120.173 120.570 -0.026 0.000 2.315 225 I HA -0.159 3.971 4.170 -0.066 0.000 0.248 225 I C 2.415 178.468 176.117 -0.106 0.000 1.117 225 I CA 0.661 61.937 61.300 -0.040 0.000 1.404 225 I CB -0.075 37.913 38.000 -0.019 0.000 1.071 225 I HN 0.217 nan 8.210 nan 0.000 0.419 226 L N 1.234 122.376 121.223 -0.135 0.000 2.127 226 L HA -0.216 4.085 4.340 -0.066 0.000 0.211 226 L C 2.941 179.677 176.870 -0.223 0.000 1.089 226 L CA 2.382 57.118 54.840 -0.174 0.000 0.757 226 L CB -1.622 40.348 42.059 -0.147 0.000 0.899 226 L HN 0.345 nan 8.230 nan 0.000 0.434 227 E N -1.014 119.033 120.200 -0.254 0.000 2.028 227 E HA -0.278 4.033 4.350 -0.066 0.000 0.191 227 E C 2.098 178.561 176.600 -0.229 0.000 0.988 227 E CA 1.519 57.785 56.400 -0.223 0.000 0.799 227 E CB -0.740 28.842 29.700 -0.197 0.000 0.755 227 E HN 0.382 nan 8.360 nan 0.000 0.447 228 M N 1.454 120.945 119.600 -0.181 0.000 2.422 228 M HA -0.297 4.143 4.480 -0.066 0.000 0.252 228 M C 2.551 178.459 176.300 -0.653 0.000 1.058 228 M CA 3.746 58.945 55.300 -0.169 0.000 1.060 228 M CB -0.788 31.801 32.600 -0.019 0.000 1.305 228 M HN 0.622 nan 8.290 nan 0.000 0.435 229 T N -2.371 111.771 114.554 -0.687 0.000 2.821 229 T HA -0.116 4.194 4.350 -0.066 0.000 0.267 229 T C 1.621 175.907 174.700 -0.691 0.000 1.046 229 T CA 1.581 63.107 62.100 -0.957 0.000 1.139 229 T CB -0.842 67.745 68.868 -0.468 0.000 0.871 229 T HN 0.441 nan 8.240 nan 0.000 0.454 230 N N 2.228 120.687 118.700 -0.401 0.000 2.192 230 N HA -0.083 4.618 4.740 -0.066 0.000 0.188 230 N C 2.161 177.526 175.510 -0.242 0.000 1.013 230 N CA 2.103 55.002 53.050 -0.251 0.000 0.863 230 N CB -0.591 37.797 38.487 -0.165 0.000 0.990 230 N HN 0.813 nan 8.380 nan 0.000 0.430 231 K N 0.608 120.817 120.400 -0.318 0.000 2.243 231 K HA 0.043 4.323 4.320 -0.066 0.000 0.201 231 K C 1.542 178.116 176.600 -0.043 0.000 1.051 231 K CA 1.136 57.336 56.287 -0.145 0.000 0.970 231 K CB -0.911 31.550 32.500 -0.065 0.000 0.755 231 K HN 0.535 nan 8.250 nan 0.000 0.465 232 F N -2.231 117.608 119.950 -0.184 0.000 2.784 232 F HA 0.486 4.974 4.527 -0.065 0.000 0.323 232 F C 0.879 176.672 175.800 -0.011 0.000 1.085 232 F CA -0.887 56.989 58.000 -0.207 0.000 1.196 232 F CB 0.109 38.726 39.000 -0.638 0.000 1.053 232 F HN -0.123 nan 8.300 nan 0.000 0.578 233 M N 1.396 120.924 119.600 -0.120 0.000 2.649 233 M HA 0.559 5.000 4.480 -0.066 0.000 0.294 233 M C -0.476 175.819 176.300 -0.009 0.000 1.206 233 M CA -0.548 54.733 55.300 -0.032 0.000 0.928 233 M CB 1.935 34.459 32.600 -0.127 0.000 1.571 233 M HN 0.089 nan 8.290 nan 0.000 0.501 234 T N -2.499 112.063 114.554 0.014 0.000 2.993 234 T HA 0.243 4.553 4.350 -0.066 0.000 0.312 234 T C -0.621 174.089 174.700 0.015 0.000 1.115 234 T CA -0.858 61.251 62.100 0.016 0.000 1.027 234 T CB 1.472 70.361 68.868 0.036 0.000 1.116 234 T HN 0.812 nan 8.240 nan 0.000 0.464 235 D N 2.564 122.972 120.400 0.013 0.000 2.745 235 D HA -0.114 4.487 4.640 -0.066 0.000 0.225 235 D C -1.921 174.397 176.300 0.030 0.000 1.212 235 D CA 0.359 54.372 54.000 0.022 0.000 0.632 235 D CB -0.324 40.488 40.800 0.021 0.000 0.994 235 D HN 0.490 nan 8.370 nan 0.000 0.407 236 P HA 0.193 nan 4.420 nan 0.000 0.277 236 P C 0.477 177.799 177.300 0.037 0.000 1.240 236 P CA -0.661 62.450 63.100 0.017 0.000 0.798 236 P CB 0.704 32.393 31.700 -0.018 0.000 0.979 237 I N 2.155 122.738 120.570 0.023 0.000 2.581 237 I HA 0.213 4.343 4.170 -0.066 0.000 0.288 237 I C 0.860 176.958 176.117 -0.031 0.000 1.047 237 I CA -0.204 61.110 61.300 0.024 0.000 1.374 237 I CB 0.186 38.199 38.000 0.021 0.000 1.423 237 I HN 0.350 nan 8.210 nan 0.000 0.549 238 R N 5.154 125.614 120.500 -0.067 0.000 2.473 238 R HA 0.538 4.838 4.340 -0.066 0.000 0.303 238 R C -0.945 175.267 176.300 -0.146 0.000 1.002 238 R CA -0.250 55.719 56.100 -0.217 0.000 0.884 238 R CB 1.411 31.326 30.300 -0.642 0.000 1.173 238 R HN 0.456 nan 8.270 nan 0.000 0.464 239 I N 5.546 126.057 120.570 -0.099 0.000 2.371 239 I HA 0.331 4.461 4.170 -0.066 0.000 0.282 239 I C -0.446 175.635 176.117 -0.059 0.000 1.031 239 I CA -0.444 60.826 61.300 -0.050 0.000 1.180 239 I CB 0.542 38.535 38.000 -0.012 0.000 1.336 239 I HN 0.291 nan 8.210 nan 0.000 0.467 240 L N 5.187 126.374 121.223 -0.061 0.000 2.334 240 L HA 0.507 4.808 4.340 -0.066 0.000 0.272 240 L C 1.161 178.025 176.870 -0.011 0.000 1.020 240 L CA -0.881 53.929 54.840 -0.049 0.000 0.812 240 L CB 1.716 43.734 42.059 -0.068 0.000 1.264 240 L HN 0.260 nan 8.230 nan 0.000 0.439 241 V N 0.309 120.221 119.914 -0.003 0.000 2.270 241 V HA -0.137 3.943 4.120 -0.066 0.000 0.245 241 V C 1.418 177.520 176.094 0.014 0.000 1.043 241 V CA 2.140 64.445 62.300 0.009 0.000 1.014 241 V CB -0.743 31.086 31.823 0.010 0.000 0.645 241 V HN 0.861 nan 8.190 nan 0.000 0.447 242 K N 1.165 121.573 120.400 0.014 0.000 2.174 242 K HA 0.429 4.710 4.320 -0.066 0.000 0.275 242 K C 0.210 176.829 176.600 0.031 0.000 1.015 242 K CA -0.586 55.713 56.287 0.021 0.000 0.933 242 K CB 0.232 32.744 32.500 0.020 0.000 1.025 242 K HN 0.430 nan 8.250 nan 0.000 0.463 243 R N 1.028 121.550 120.500 0.036 0.000 2.827 243 R HA 0.098 4.399 4.340 -0.066 0.000 0.269 243 R C -0.609 175.727 176.300 0.061 0.000 1.048 243 R CA 0.259 56.388 56.100 0.048 0.000 1.173 243 R CB 0.537 30.861 30.300 0.041 0.000 1.070 243 R HN 0.970 nan 8.270 nan 0.000 0.498 244 D N 2.086 122.534 120.400 0.080 0.000 2.936 244 D HA 0.062 4.662 4.640 -0.066 0.000 0.238 244 D C -0.862 175.474 176.300 0.059 0.000 1.248 244 D CA -0.529 53.526 54.000 0.092 0.000 0.903 244 D CB 1.462 42.372 40.800 0.183 0.000 1.544 244 D HN 0.745 nan 8.370 nan 0.000 0.543 245 E N 2.669 122.886 120.200 0.029 0.000 2.421 245 E HA 0.269 4.580 4.350 -0.066 0.000 0.253 245 E C -0.466 176.109 176.600 -0.041 0.000 1.277 245 E CA -0.664 55.736 56.400 -0.000 0.000 0.968 245 E CB 1.009 30.709 29.700 -0.001 0.000 1.040 245 E HN 0.395 nan 8.360 nan 0.000 0.512 246 L N 1.615 122.794 121.223 -0.073 0.000 2.321 246 L HA 0.344 4.645 4.340 -0.066 0.000 0.272 246 L C 0.703 177.516 176.870 -0.094 0.000 1.050 246 L CA -0.293 54.474 54.840 -0.121 0.000 0.893 246 L CB 0.677 42.624 42.059 -0.186 0.000 1.272 246 L HN 0.781 nan 8.230 nan 0.000 0.435 247 T N 0.599 115.107 114.554 -0.077 0.000 2.766 247 T HA 0.258 4.568 4.350 -0.066 0.000 0.295 247 T C 0.630 175.282 174.700 -0.080 0.000 1.024 247 T CA 0.014 62.081 62.100 -0.055 0.000 1.018 247 T CB 0.566 69.412 68.868 -0.038 0.000 1.002 247 T HN 0.408 nan 8.240 nan 0.000 0.532 248 L N 0.977 122.164 121.223 -0.060 0.000 2.693 248 L HA 0.374 4.675 4.340 -0.066 0.000 0.235 248 L C 2.471 179.310 176.870 -0.051 0.000 1.127 248 L CA 1.164 55.959 54.840 -0.076 0.000 0.914 248 L CB -0.410 41.608 42.059 -0.069 0.000 1.193 248 L HN 0.935 nan 8.230 nan 0.000 0.502 249 E N -0.649 119.528 120.200 -0.038 0.000 2.371 249 E HA 0.129 4.440 4.350 -0.066 0.000 0.194 249 E C 1.890 178.476 176.600 -0.023 0.000 1.012 249 E CA 0.735 57.121 56.400 -0.025 0.000 0.860 249 E CB -0.577 29.113 29.700 -0.017 0.000 0.811 249 E HN 0.496 nan 8.360 nan 0.000 0.502 250 G N -0.260 108.523 108.800 -0.028 0.000 2.939 250 G HA2 0.344 4.264 3.960 -0.066 0.000 0.210 250 G HA3 0.344 4.264 3.960 -0.066 0.000 0.210 250 G C 0.609 175.496 174.900 -0.021 0.000 1.160 250 G CA -0.133 44.956 45.100 -0.018 0.000 0.770 250 G HN 0.426 nan 8.290 nan 0.000 0.543 251 I N 1.393 121.940 120.570 -0.037 0.000 2.336 251 I HA 0.423 4.554 4.170 -0.066 0.000 0.292 251 I C 0.444 176.525 176.117 -0.060 0.000 0.991 251 I CA -0.694 60.581 61.300 -0.041 0.000 1.227 251 I CB 1.711 39.672 38.000 -0.065 0.000 1.366 251 I HN -0.003 nan 8.210 nan 0.000 0.466 252 K N 6.289 126.660 120.400 -0.048 0.000 2.276 252 K HA 0.474 4.754 4.320 -0.066 0.000 0.285 252 K C -0.430 175.977 176.600 -0.321 0.000 1.062 252 K CA -0.547 55.638 56.287 -0.170 0.000 0.918 252 K CB 0.491 32.990 32.500 -0.001 0.000 1.055 252 K HN 0.674 nan 8.250 nan 0.000 0.477 253 Q N 0.962 120.459 119.800 -0.506 0.000 2.282 253 Q HA 0.763 5.064 4.340 -0.066 0.000 0.260 253 Q C -1.130 174.503 176.000 -0.613 0.000 0.964 253 Q CA -0.558 55.045 55.803 -0.333 0.000 0.880 253 Q CB 1.454 30.150 28.738 -0.069 0.000 1.286 253 Q HN 0.666 nan 8.270 nan 0.000 0.445 254 F N 1.406 121.459 119.950 0.172 0.000 2.629 254 F HA 0.641 5.128 4.527 -0.066 0.000 0.316 254 F C -0.752 175.227 175.800 0.299 0.000 1.081 254 F CA -1.150 56.968 58.000 0.196 0.000 0.954 254 F CB 1.564 40.622 39.000 0.096 0.000 1.337 254 F HN 0.506 nan 8.300 nan 0.000 0.474 255 F N -0.482 119.652 119.950 0.306 0.000 2.581 255 F HA 0.817 5.305 4.527 -0.066 0.000 0.311 255 F C -1.981 173.956 175.800 0.228 0.000 1.113 255 F CA -1.296 56.850 58.000 0.242 0.000 0.935 255 F CB 1.047 40.149 39.000 0.170 0.000 1.232 255 F HN 0.150 nan 8.300 nan 0.000 0.445 256 V N 3.979 123.989 119.914 0.159 0.000 2.348 256 V HA 0.557 4.638 4.120 -0.066 0.000 0.270 256 V C 0.538 176.660 176.094 0.046 0.000 1.037 256 V CA -0.568 61.729 62.300 -0.005 0.000 0.872 256 V CB 0.833 32.713 31.823 0.096 0.000 1.002 256 V HN 1.053 nan 8.190 nan 0.000 0.464 257 A N 5.597 128.371 122.820 -0.077 0.000 2.541 257 A HA 0.311 4.591 4.320 -0.066 0.000 0.293 257 A C 1.155 178.728 177.584 -0.019 0.000 1.307 257 A CA -0.014 52.070 52.037 0.077 0.000 0.978 257 A CB 0.017 19.057 19.000 0.066 0.000 1.111 257 A HN 0.704 nan 8.150 nan 0.000 0.535 258 V N 2.455 122.361 119.914 -0.013 0.000 2.229 258 V HA -0.108 3.973 4.120 -0.066 0.000 0.243 258 V C 0.949 176.975 176.094 -0.113 0.000 1.042 258 V CA 2.185 64.432 62.300 -0.088 0.000 1.000 258 V CB -0.530 31.230 31.823 -0.105 0.000 0.637 258 V HN 0.911 nan 8.190 nan 0.000 0.446 259 E N -0.415 119.701 120.200 -0.140 0.000 4.170 259 E HA 0.593 4.903 4.350 -0.066 0.000 0.215 259 E C -0.183 176.396 176.600 -0.036 0.000 1.119 259 E CA 0.143 56.513 56.400 -0.050 0.000 1.396 259 E CB 0.606 30.288 29.700 -0.031 0.000 1.182 259 E HN 0.437 nan 8.360 nan 0.000 0.438 260 R N 0.795 121.326 120.500 0.052 0.000 2.522 260 R HA 0.402 4.703 4.340 -0.066 0.000 0.273 260 R C -0.929 175.556 176.300 0.308 0.000 1.133 260 R CA -0.845 55.350 56.100 0.158 0.000 0.969 260 R CB 0.377 30.759 30.300 0.137 0.000 1.235 260 R HN 0.309 nan 8.270 nan 0.000 0.433 261 E N 1.614 121.938 120.200 0.206 0.000 2.053 261 E HA 0.355 4.666 4.350 -0.066 0.000 0.297 261 E C -0.037 176.651 176.600 0.147 0.000 1.173 261 E CA 0.881 57.399 56.400 0.196 0.000 1.219 261 E CB 0.048 29.851 29.700 0.172 0.000 1.103 261 E HN 0.812 nan 8.360 nan 0.000 0.476 262 E N 4.591 124.902 120.200 0.184 0.000 3.428 262 E HA 0.073 4.383 4.350 -0.066 0.000 0.286 262 E C -0.810 175.774 176.600 -0.027 0.000 1.204 262 E CA -0.559 55.919 56.400 0.130 0.000 1.015 262 E CB -0.479 29.276 29.700 0.091 0.000 1.370 262 E HN 0.549 nan 8.360 nan 0.000 0.391 263 W N 0.196 121.515 121.300 0.030 0.000 2.862 263 W HA 0.166 4.785 4.660 -0.067 0.000 0.376 263 W C 1.848 178.289 176.519 -0.130 0.000 1.028 263 W CA 0.594 57.922 57.345 -0.030 0.000 1.757 263 W CB 0.962 30.389 29.460 -0.055 0.000 1.128 263 W HN 0.660 nan 8.180 nan 0.000 0.566 264 K N 0.265 120.691 120.400 0.043 0.000 2.021 264 K HA -0.087 4.193 4.320 -0.066 0.000 0.205 264 K C 2.092 178.579 176.600 -0.189 0.000 1.047 264 K CA 1.670 57.760 56.287 -0.329 0.000 0.943 264 K CB -1.643 30.567 32.500 -0.484 0.000 0.725 264 K HN 0.062 nan 8.250 nan 0.000 0.439 265 F N 2.526 122.622 119.950 0.242 0.000 2.069 265 F HA -0.251 4.237 4.527 -0.066 0.000 0.298 265 F C 2.323 178.174 175.800 0.085 0.000 1.113 265 F CA 2.249 60.410 58.000 0.268 0.000 1.214 265 F CB -1.293 37.821 39.000 0.189 0.000 0.978 265 F HN 0.420 nan 8.300 nan 0.000 0.474 266 D N 0.064 120.481 120.400 0.029 0.000 2.149 266 D HA -0.186 4.414 4.640 -0.066 0.000 0.194 266 D C 2.335 178.633 176.300 -0.003 0.000 1.001 266 D CA 2.758 56.758 54.000 -0.001 0.000 0.849 266 D CB -0.882 39.899 40.800 -0.031 0.000 0.939 266 D HN 0.590 nan 8.370 nan 0.000 0.449 267 T N -0.606 113.903 114.554 -0.075 0.000 2.812 267 T HA -0.112 4.199 4.350 -0.066 0.000 0.264 267 T C 2.075 176.755 174.700 -0.033 0.000 1.042 267 T CA 0.411 62.433 62.100 -0.130 0.000 1.140 267 T CB -0.554 68.098 68.868 -0.360 0.000 0.870 267 T HN 0.015 nan 8.240 nan 0.000 0.445 268 L N 1.588 122.823 121.223 0.020 0.000 2.013 268 L HA -0.067 4.234 4.340 -0.066 0.000 0.212 268 L C 2.608 179.589 176.870 0.184 0.000 1.073 268 L CA 1.113 56.124 54.840 0.284 0.000 0.753 268 L CB -1.278 41.028 42.059 0.411 0.000 0.890 268 L HN 0.469 nan 8.230 nan 0.000 0.432 269 C N -0.293 119.076 119.300 0.116 0.000 2.413 269 C HA -0.173 4.248 4.460 -0.066 0.000 0.276 269 C C 2.382 177.426 174.990 0.090 0.000 1.236 269 C CA 0.706 59.779 59.018 0.091 0.000 1.735 269 C CB -1.261 26.508 27.740 0.047 0.000 2.031 269 C HN 0.585 nan 8.230 nan 0.000 0.474 270 D N 0.741 121.181 120.400 0.067 0.000 2.106 270 D HA -0.152 4.449 4.640 -0.066 0.000 0.191 270 D C 2.005 178.355 176.300 0.083 0.000 0.997 270 D CA 1.077 55.110 54.000 0.055 0.000 0.834 270 D CB -0.660 40.160 40.800 0.033 0.000 0.956 270 D HN 0.434 nan 8.370 nan 0.000 0.448 271 L N -0.450 120.850 121.223 0.128 0.000 1.956 271 L HA -0.199 4.101 4.340 -0.066 0.000 0.216 271 L C 1.033 178.034 176.870 0.218 0.000 1.073 271 L CA 1.344 56.289 54.840 0.174 0.000 0.762 271 L CB -0.268 41.942 42.059 0.252 0.000 0.889 271 L HN 0.097 nan 8.230 nan 0.000 0.433 272 Y N 0.559 120.888 120.300 0.048 0.000 2.640 272 Y HA 0.154 4.666 4.550 -0.064 0.000 0.355 272 Y C -0.107 175.801 175.900 0.013 0.000 1.088 272 Y CA -0.042 58.075 58.100 0.028 0.000 1.443 272 Y CB 0.113 38.590 38.460 0.029 0.000 1.224 272 Y HN 0.332 nan 8.280 nan 0.000 0.516 278 T N -0.222 114.311 114.554 -0.034 0.000 4.143 278 T HA 0.553 4.863 4.350 -0.066 0.000 0.317 278 T C 0.596 175.456 174.700 0.267 0.000 1.184 278 T CA 0.737 62.911 62.100 0.123 0.000 0.934 278 T CB -0.115 68.791 68.868 0.064 0.000 2.144 278 T HN 0.217 nan 8.240 nan 0.000 0.495 279 Q N -0.270 119.619 119.800 0.148 0.000 2.235 279 Q HA 0.735 5.036 4.340 -0.066 0.000 0.250 279 Q C -0.184 175.835 176.000 0.033 0.000 0.909 279 Q CA -0.781 55.068 55.803 0.076 0.000 0.910 279 Q CB 0.649 29.405 28.738 0.031 0.000 1.223 279 Q HN 1.551 nan 8.270 nan 0.000 0.432 280 A N 0.539 123.318 122.820 -0.069 0.000 2.594 280 A HA 0.673 4.954 4.320 -0.066 0.000 0.296 280 A C -1.286 176.176 177.584 -0.204 0.000 1.056 280 A CA -0.304 51.647 52.037 -0.143 0.000 0.693 280 A CB 1.192 20.053 19.000 -0.232 0.000 1.278 280 A HN 1.197 nan 8.150 nan 0.000 0.408 281 V N 2.073 121.848 119.914 -0.231 0.000 2.483 281 V HA 0.556 4.636 4.120 -0.066 0.000 0.295 281 V C -0.395 175.449 176.094 -0.416 0.000 1.035 281 V CA -0.247 61.836 62.300 -0.362 0.000 0.896 281 V CB 1.434 32.980 31.823 -0.462 0.000 0.986 281 V HN 0.647 nan 8.190 nan 0.000 0.447 282 I N 4.798 125.107 120.570 -0.436 0.000 2.411 282 I HA 0.444 4.575 4.170 -0.066 0.000 0.284 282 I C -0.782 175.159 176.117 -0.294 0.000 1.012 282 I CA -0.098 61.031 61.300 -0.285 0.000 1.119 282 I CB 1.247 39.156 38.000 -0.151 0.000 1.261 282 I HN 0.398 nan 8.210 nan 0.000 0.448 283 F N 4.481 124.428 119.950 -0.005 0.000 2.399 283 F HA 0.594 5.087 4.527 -0.057 0.000 0.328 283 F C 0.266 176.110 175.800 0.072 0.000 1.084 283 F CA -0.362 57.651 58.000 0.021 0.000 1.053 283 F CB 1.500 40.507 39.000 0.010 0.000 1.209 283 F HN 0.375 nan 8.300 nan 0.000 0.502 284 C N 1.101 120.581 119.300 0.299 0.000 2.783 284 C HA 0.235 4.655 4.460 -0.066 0.000 0.312 284 C C 0.141 175.234 174.990 0.172 0.000 1.182 284 C CA -1.438 57.709 59.018 0.214 0.000 1.432 284 C CB 1.533 29.348 27.740 0.125 0.000 1.933 284 C HN 0.859 nan 8.230 nan 0.000 0.473 285 N N 0.164 118.946 118.700 0.137 0.000 2.322 285 N HA 0.209 4.909 4.740 -0.066 0.000 0.216 285 N C -0.133 175.414 175.510 0.061 0.000 1.144 285 N CA 0.063 53.165 53.050 0.087 0.000 0.830 285 N CB 0.327 38.855 38.487 0.067 0.000 1.034 285 N HN 0.748 nan 8.380 nan 0.000 0.484 286 T N -2.895 111.698 114.554 0.066 0.000 2.982 286 T HA 0.466 4.777 4.350 -0.066 0.000 0.321 286 T C 0.751 175.464 174.700 0.021 0.000 1.229 286 T CA -0.312 61.805 62.100 0.027 0.000 1.044 286 T CB 1.099 69.978 68.868 0.018 0.000 1.184 286 T HN 0.040 nan 8.240 nan 0.000 0.477 287 K N 1.733 122.099 120.400 -0.057 0.000 2.209 287 K HA 0.028 4.308 4.320 -0.066 0.000 0.204 287 K C 2.512 179.092 176.600 -0.033 0.000 1.048 287 K CA 2.348 58.548 56.287 -0.145 0.000 0.940 287 K CB -1.411 30.722 32.500 -0.612 0.000 0.729 287 K HN 0.923 nan 8.250 nan 0.000 0.451 288 R N 0.431 120.918 120.500 -0.022 0.000 2.075 288 R HA -0.011 4.290 4.340 -0.066 0.000 0.232 288 R C 2.867 179.218 176.300 0.086 0.000 1.126 288 R CA 2.400 58.515 56.100 0.024 0.000 0.963 288 R CB -1.637 28.660 30.300 -0.005 0.000 0.858 288 R HN 0.761 nan 8.270 nan 0.000 0.435 289 K N 0.336 120.782 120.400 0.077 0.000 2.026 289 K HA 0.062 4.343 4.320 -0.066 0.000 0.208 289 K C 2.479 179.154 176.600 0.125 0.000 1.048 289 K CA 1.523 57.881 56.287 0.118 0.000 0.929 289 K CB -1.220 31.330 32.500 0.083 0.000 0.713 289 K HN 0.280 nan 8.250 nan 0.000 0.439 290 V N 2.448 122.418 119.914 0.095 0.000 2.252 290 V HA -0.346 3.735 4.120 -0.066 0.000 0.249 290 V C 2.214 178.355 176.094 0.079 0.000 1.056 290 V CA 2.469 64.817 62.300 0.080 0.000 1.022 290 V CB -0.565 31.352 31.823 0.156 0.000 0.641 290 V HN 0.636 nan 8.190 nan 0.000 0.445 291 D N -1.628 118.856 120.400 0.141 0.000 2.097 291 D HA -0.204 4.397 4.640 -0.066 0.000 0.195 291 D C 1.642 178.005 176.300 0.106 0.000 0.989 291 D CA 1.465 55.538 54.000 0.121 0.000 0.827 291 D CB -0.342 40.549 40.800 0.151 0.000 0.966 291 D HN 0.649 nan 8.370 nan 0.000 0.456 292 W N 1.627 122.911 121.300 -0.026 0.000 2.329 292 W HA -0.198 4.421 4.660 -0.069 0.000 0.324 292 W C 2.160 178.643 176.519 -0.060 0.000 1.222 292 W CA 1.110 58.433 57.345 -0.038 0.000 1.270 292 W CB -0.853 28.584 29.460 -0.039 0.000 1.167 292 W HN -0.011 nan 8.180 nan 0.000 0.467 293 L N 0.962 122.041 121.223 -0.240 0.000 2.081 293 L HA -0.213 4.087 4.340 -0.066 0.000 0.212 293 L C 2.272 178.918 176.870 -0.374 0.000 1.080 293 L CA 2.872 57.402 54.840 -0.518 0.000 0.754 293 L CB -1.378 40.457 42.059 -0.374 0.000 0.893 293 L HN 0.046 nan 8.230 nan 0.000 0.433 294 T N -0.226 114.197 114.554 -0.219 0.000 2.595 294 T HA -0.215 4.095 4.350 -0.066 0.000 0.264 294 T C 1.974 176.565 174.700 -0.183 0.000 1.058 294 T CA 2.089 64.093 62.100 -0.161 0.000 1.166 294 T CB -0.664 68.149 68.868 -0.092 0.000 0.863 294 T HN 0.634 nan 8.240 nan 0.000 0.415 295 E N 1.394 121.486 120.200 -0.179 0.000 2.171 295 E HA -0.185 4.125 4.350 -0.066 0.000 0.197 295 E C 2.197 178.660 176.600 -0.228 0.000 0.997 295 E CA 2.248 58.553 56.400 -0.160 0.000 0.810 295 E CB -1.248 28.390 29.700 -0.102 0.000 0.738 295 E HN 0.739 nan 8.360 nan 0.000 0.467 296 K N -0.991 119.169 120.400 -0.401 0.000 2.062 296 K HA 0.322 4.603 4.320 -0.066 0.000 0.205 296 K C 2.730 179.175 176.600 -0.259 0.000 1.051 296 K CA 2.536 58.577 56.287 -0.410 0.000 0.941 296 K CB -1.206 30.838 32.500 -0.760 0.000 0.719 296 K HN 0.894 nan 8.250 nan 0.000 0.440 297 M N 1.334 120.788 119.600 -0.244 0.000 2.279 297 M HA 0.045 4.485 4.480 -0.066 0.000 0.264 297 M C 2.327 178.567 176.300 -0.101 0.000 1.062 297 M CA 2.229 57.442 55.300 -0.146 0.000 1.099 297 M CB -0.906 31.614 32.600 -0.134 0.000 1.394 297 M HN 0.546 nan 8.290 nan 0.000 0.426 298 R N -0.439 119.996 120.500 -0.109 0.000 2.210 298 R HA 0.030 4.330 4.340 -0.066 0.000 0.203 298 R C 2.079 178.339 176.300 -0.067 0.000 1.010 298 R CA 0.685 56.740 56.100 -0.075 0.000 1.008 298 R CB 0.004 30.261 30.300 -0.072 0.000 0.923 298 R HN 0.640 nan 8.270 nan 0.000 0.469 299 E N 1.487 121.636 120.200 -0.085 0.000 2.038 299 E HA -0.115 4.196 4.350 -0.066 0.000 0.195 299 E C 0.712 177.282 176.600 -0.051 0.000 1.000 299 E CA 1.099 57.459 56.400 -0.067 0.000 0.803 299 E CB -0.356 29.297 29.700 -0.080 0.000 0.750 299 E HN 0.244 nan 8.360 nan 0.000 0.448 300 A N 1.498 124.285 122.820 -0.055 0.000 2.425 300 A HA 0.060 4.340 4.320 -0.066 0.000 0.249 300 A C 0.262 177.831 177.584 -0.024 0.000 1.084 300 A CA -0.149 51.869 52.037 -0.033 0.000 0.781 300 A CB -0.292 18.692 19.000 -0.027 0.000 1.019 300 A HN 0.161 nan 8.150 nan 0.000 0.490 301 N N 0.477 119.170 118.700 -0.011 0.000 2.498 301 N HA 0.359 5.059 4.740 -0.066 0.000 0.277 301 N C -0.717 174.797 175.510 0.007 0.000 1.208 301 N CA 0.739 53.785 53.050 -0.006 0.000 1.029 301 N CB -0.449 38.037 38.487 -0.003 0.000 1.403 301 N HN 0.601 nan 8.380 nan 0.000 0.500 302 F N 0.885 120.835 119.950 -0.001 0.000 2.959 302 F HA 0.339 4.826 4.527 -0.066 0.000 0.379 302 F C 0.622 176.417 175.800 -0.008 0.000 1.215 302 F CA -1.275 56.733 58.000 0.014 0.000 1.190 302 F CB -0.084 38.926 39.000 0.016 0.000 1.574 302 F HN 0.134 nan 8.300 nan 0.000 0.575 303 T N 2.593 117.146 114.554 -0.001 0.000 2.750 303 T HA 0.348 4.659 4.350 -0.066 0.000 0.277 303 T C 0.304 174.988 174.700 -0.027 0.000 0.996 303 T CA 0.676 62.768 62.100 -0.014 0.000 1.195 303 T CB 0.308 69.173 68.868 -0.005 0.000 0.963 303 T HN 0.649 nan 8.240 nan 0.000 0.516 304 V N 3.286 123.174 119.914 -0.042 0.000 2.919 304 V HA 0.621 4.702 4.120 -0.066 0.000 0.316 304 V C 0.078 176.136 176.094 -0.061 0.000 1.077 304 V CA -0.716 61.548 62.300 -0.060 0.000 0.977 304 V CB 2.593 34.371 31.823 -0.075 0.000 1.039 304 V HN 0.856 nan 8.190 nan 0.000 0.441 305 S N 1.591 117.247 115.700 -0.073 0.000 2.521 305 S HA 0.699 5.129 4.470 -0.066 0.000 0.295 305 S C -0.577 173.970 174.600 -0.088 0.000 1.098 305 S CA -0.511 57.645 58.200 -0.074 0.000 0.999 305 S CB 1.790 64.950 63.200 -0.066 0.000 1.034 305 S HN 0.984 nan 8.310 nan 0.000 0.483 306 S N 3.544 119.188 115.700 -0.093 0.000 2.566 306 S HA 0.874 5.305 4.470 -0.066 0.000 0.298 306 S C -0.850 173.667 174.600 -0.139 0.000 1.083 306 S CA -0.663 57.474 58.200 -0.105 0.000 0.978 306 S CB 1.279 64.417 63.200 -0.102 0.000 1.073 306 S HN 0.676 nan 8.310 nan 0.000 0.491 307 M N 2.494 122.015 119.600 -0.131 0.000 2.465 307 M HA 0.409 4.850 4.480 -0.066 0.000 0.284 307 M C -1.763 174.511 176.300 -0.042 0.000 1.212 307 M CA -0.444 54.775 55.300 -0.135 0.000 0.910 307 M CB 2.507 35.084 32.600 -0.038 0.000 1.725 307 M HN 0.896 nan 8.290 nan 0.000 0.477 308 H N 0.092 119.176 119.070 0.023 0.000 2.771 308 H HA 0.471 4.984 4.556 -0.070 0.000 0.367 308 H C 0.846 176.192 175.328 0.029 0.000 1.172 308 H CA -0.484 55.582 56.048 0.029 0.000 1.186 308 H CB 1.313 31.088 29.762 0.022 0.000 1.790 308 H HN 0.901 nan 8.280 nan 0.000 0.556 309 G N -0.564 108.340 108.800 0.173 0.000 2.403 309 G HA2 -0.195 3.726 3.960 -0.066 0.000 0.216 309 G HA3 -0.195 3.726 3.960 -0.066 0.000 0.216 309 G C 0.831 175.787 174.900 0.093 0.000 1.154 309 G CA 0.796 45.955 45.100 0.098 0.000 0.784 309 G HN 0.811 nan 8.290 nan 0.000 0.538 310 D N 0.930 121.400 120.400 0.117 0.000 2.841 310 D HA 0.552 5.152 4.640 -0.066 0.000 0.244 310 D C 0.607 176.993 176.300 0.143 0.000 1.228 310 D CA 0.202 54.261 54.000 0.098 0.000 0.872 310 D CB -0.692 40.135 40.800 0.046 0.000 1.082 310 D HN 0.297 nan 8.370 nan 0.000 0.457 311 M N -0.498 119.167 119.600 0.109 0.000 2.464 311 M HA 0.447 4.888 4.480 -0.066 0.000 0.308 311 M C -2.709 173.615 176.300 0.039 0.000 1.127 311 M CA -1.893 53.445 55.300 0.063 0.000 0.913 311 M CB 2.216 34.830 32.600 0.023 0.000 1.689 311 M HN -0.179 nan 8.290 nan 0.000 0.445 312 P HA 0.066 nan 4.420 nan 0.000 0.271 312 P C 0.589 177.899 177.300 0.017 0.000 1.233 312 P CA 0.266 63.378 63.100 0.020 0.000 0.795 312 P CB 0.393 32.102 31.700 0.015 0.000 0.936 313 Q N 1.022 120.831 119.800 0.015 0.000 2.049 313 Q HA -0.089 4.212 4.340 -0.066 0.000 0.198 313 Q C 2.337 178.344 176.000 0.011 0.000 0.971 313 Q CA 2.495 58.307 55.803 0.015 0.000 0.833 313 Q CB -2.029 26.718 28.738 0.015 0.000 0.896 313 Q HN 0.502 nan 8.270 nan 0.000 0.434 314 K N 0.961 121.366 120.400 0.009 0.000 2.360 314 K HA -0.118 4.163 4.320 -0.066 0.000 0.201 314 K C 1.803 178.404 176.600 0.002 0.000 1.046 314 K CA 1.667 57.958 56.287 0.006 0.000 0.945 314 K CB -0.482 32.022 32.500 0.006 0.000 0.750 314 K HN 0.821 nan 8.250 nan 0.000 0.464 315 E N 0.551 120.751 120.200 0.000 0.000 2.008 315 E HA -0.167 4.143 4.350 -0.066 0.000 0.191 315 E C 2.319 178.912 176.600 -0.012 0.000 0.986 315 E CA 1.145 57.540 56.400 -0.009 0.000 0.807 315 E CB -0.030 29.663 29.700 -0.012 0.000 0.766 315 E HN 0.664 nan 8.360 nan 0.000 0.450 316 R N 0.654 121.150 120.500 -0.007 0.000 2.127 316 R HA -0.141 4.160 4.340 -0.066 0.000 0.238 316 R C 2.199 178.498 176.300 -0.002 0.000 1.134 316 R CA 1.526 57.622 56.100 -0.007 0.000 0.975 316 R CB -0.478 29.826 30.300 0.007 0.000 0.865 316 R HN 0.275 nan 8.270 nan 0.000 0.447 317 E N 1.166 121.369 120.200 0.004 0.000 2.038 317 E HA -0.210 4.101 4.350 -0.066 0.000 0.195 317 E C 2.169 178.769 176.600 0.000 0.000 1.000 317 E CA 1.597 58.001 56.400 0.006 0.000 0.803 317 E CB -0.130 29.576 29.700 0.009 0.000 0.750 317 E HN 0.276 nan 8.360 nan 0.000 0.448 318 S N 0.345 116.043 115.700 -0.003 0.000 2.359 318 S HA -0.215 4.215 4.470 -0.066 0.000 0.223 318 S C 1.986 176.579 174.600 -0.012 0.000 1.039 318 S CA 1.321 59.517 58.200 -0.007 0.000 1.042 318 S CB -0.229 62.965 63.200 -0.009 0.000 0.915 318 S HN 0.113 nan 8.310 nan 0.000 0.439 319 I N 1.377 121.936 120.570 -0.019 0.000 2.099 319 I HA -0.188 3.943 4.170 -0.066 0.000 0.239 319 I C 2.636 178.741 176.117 -0.022 0.000 1.066 319 I CA 1.764 63.048 61.300 -0.027 0.000 1.324 319 I CB -0.451 37.525 38.000 -0.041 0.000 1.037 319 I HN 0.341 nan 8.210 nan 0.000 0.401 320 M N -0.502 119.089 119.600 -0.015 0.000 2.213 320 M HA -0.244 4.196 4.480 -0.066 0.000 0.263 320 M C 2.248 178.545 176.300 -0.005 0.000 1.062 320 M CA 1.488 56.782 55.300 -0.010 0.000 1.105 320 M CB -0.343 32.257 32.600 -0.001 0.000 1.385 320 M HN 0.107 nan 8.290 nan 0.000 0.417 321 K N 0.631 121.030 120.400 -0.002 0.000 2.001 321 K HA -0.257 4.023 4.320 -0.066 0.000 0.214 321 K C 2.217 178.817 176.600 -0.001 0.000 1.050 321 K CA 2.393 58.681 56.287 0.002 0.000 0.934 321 K CB -0.215 32.287 32.500 0.003 0.000 0.718 321 K HN 0.448 nan 8.250 nan 0.000 0.443 322 E N -0.403 119.793 120.200 -0.007 0.000 2.023 322 E HA -0.237 4.073 4.350 -0.066 0.000 0.196 322 E C 2.166 178.760 176.600 -0.010 0.000 1.003 322 E CA 1.975 58.370 56.400 -0.009 0.000 0.809 322 E CB -1.733 27.958 29.700 -0.014 0.000 0.755 322 E HN 0.457 nan 8.360 nan 0.000 0.449 323 F N 1.315 121.254 119.950 -0.017 0.000 2.154 323 F HA 0.049 4.536 4.527 -0.066 0.000 0.301 323 F C 3.089 178.881 175.800 -0.013 0.000 1.087 323 F CA 3.901 61.888 58.000 -0.022 0.000 1.274 323 F CB -1.671 37.307 39.000 -0.036 0.000 1.009 323 F HN 0.678 nan 8.300 nan 0.000 0.485 324 R N 0.323 120.820 120.500 -0.006 0.000 2.115 324 R HA -0.016 4.285 4.340 -0.066 0.000 0.226 324 R C 2.284 178.589 176.300 0.008 0.000 1.100 324 R CA 1.433 57.535 56.100 0.003 0.000 0.980 324 R CB -2.047 28.258 30.300 0.008 0.000 0.875 324 R HN 0.663 nan 8.270 nan 0.000 0.445 325 S N -0.886 114.818 115.700 0.007 0.000 2.440 325 S HA 0.136 4.567 4.470 -0.066 0.000 0.238 325 S C 1.953 176.559 174.600 0.010 0.000 1.010 325 S CA 1.116 59.322 58.200 0.010 0.000 0.972 325 S CB 0.008 63.212 63.200 0.006 0.000 0.774 325 S HN 1.279 nan 8.310 nan 0.000 0.501 326 G N 0.693 109.497 108.800 0.007 0.000 2.279 326 G HA2 -0.249 3.671 3.960 -0.066 0.000 0.223 326 G HA3 -0.249 3.671 3.960 -0.066 0.000 0.223 326 G C 0.942 175.845 174.900 0.005 0.000 1.015 326 G CA 0.050 45.155 45.100 0.009 0.000 0.621 326 G HN 0.862 nan 8.290 nan 0.000 0.506 327 A N -0.100 122.721 122.820 0.002 0.000 2.272 327 A HA 0.508 4.788 4.320 -0.066 0.000 0.213 327 A C 1.213 178.793 177.584 -0.007 0.000 1.183 327 A CA 2.165 54.201 52.037 -0.002 0.000 0.719 327 A CB -0.190 18.808 19.000 -0.004 0.000 0.771 327 A HN 1.151 nan 8.150 nan 0.000 0.484 328 S N -1.472 114.223 115.700 -0.009 0.000 2.557 328 S HA 0.473 4.904 4.470 -0.066 0.000 0.291 328 S C 0.829 175.423 174.600 -0.010 0.000 1.116 328 S CA -0.798 57.392 58.200 -0.016 0.000 0.992 328 S CB 1.064 64.246 63.200 -0.032 0.000 1.028 328 S HN 0.437 nan 8.310 nan 0.000 0.484 329 R N 1.381 121.880 120.500 -0.001 0.000 2.223 329 R HA 0.196 4.496 4.340 -0.066 0.000 0.198 329 R C -0.223 176.060 176.300 -0.028 0.000 0.984 329 R CA 0.574 56.688 56.100 0.023 0.000 1.018 329 R CB 0.124 30.474 30.300 0.083 0.000 0.945 329 R HN 0.386 nan 8.270 nan 0.000 0.479 330 V N 2.643 122.518 119.914 -0.065 0.000 2.439 330 V HA 0.173 4.253 4.120 -0.066 0.000 0.277 330 V C -0.950 175.068 176.094 -0.128 0.000 1.008 330 V CA -0.934 61.291 62.300 -0.127 0.000 0.846 330 V CB 1.690 33.428 31.823 -0.142 0.000 1.031 330 V HN -0.008 nan 8.190 nan 0.000 0.441 331 L N 6.546 127.679 121.223 -0.150 0.000 2.290 331 L HA 0.625 4.926 4.340 -0.066 0.000 0.284 331 L C -0.480 176.263 176.870 -0.212 0.000 1.078 331 L CA 0.538 55.283 54.840 -0.159 0.000 0.815 331 L CB 0.694 42.657 42.059 -0.161 0.000 1.162 331 L HN 0.517 nan 8.230 nan 0.000 0.435 332 I N 5.014 125.482 120.570 -0.170 0.000 2.465 332 I HA 0.651 4.781 4.170 -0.066 0.000 0.291 332 I C -0.386 175.668 176.117 -0.105 0.000 1.014 332 I CA -0.107 61.095 61.300 -0.164 0.000 1.093 332 I CB 1.914 39.841 38.000 -0.121 0.000 1.267 332 I HN 0.793 nan 8.210 nan 0.000 0.431 333 S N 2.505 118.165 115.700 -0.067 0.000 2.611 333 S HA 0.446 4.876 4.470 -0.066 0.000 0.268 333 S C -0.526 174.206 174.600 0.221 0.000 1.156 333 S CA -0.861 57.383 58.200 0.073 0.000 0.817 333 S CB 1.434 64.672 63.200 0.064 0.000 1.122 333 S HN 0.433 nan 8.310 nan 0.000 0.466 334 T N 1.950 116.637 114.554 0.222 0.000 2.791 334 T HA 0.129 4.439 4.350 -0.066 0.000 0.323 334 T C 0.723 175.561 174.700 0.230 0.000 1.082 334 T CA 0.728 62.950 62.100 0.204 0.000 1.084 334 T CB -0.139 68.823 68.868 0.156 0.000 0.992 334 T HN 0.691 nan 8.240 nan 0.000 0.547 335 D N 0.681 121.148 120.400 0.111 0.000 2.077 335 D HA 0.020 4.621 4.640 -0.066 0.000 0.193 335 D C 2.427 178.753 176.300 0.044 0.000 0.989 335 D CA 1.877 55.879 54.000 0.004 0.000 0.831 335 D CB -0.747 39.993 40.800 -0.099 0.000 0.979 335 D HN 0.584 nan 8.370 nan 0.000 0.449 336 V N -0.244 119.686 119.914 0.028 0.000 0.651 336 V HA -0.449 3.632 4.120 -0.066 0.000 0.093 336 V C 2.326 178.428 176.094 0.014 0.000 1.529 336 V CA 4.638 66.954 62.300 0.026 0.000 3.278 336 V CB -1.731 30.127 31.823 0.059 0.000 0.573 336 V HN 0.453 nan 8.190 nan 0.000 0.568 337 W N -0.926 120.400 121.300 0.043 0.000 3.077 337 W HA 0.582 5.202 4.660 -0.066 0.000 0.266 337 W C 2.626 179.171 176.519 0.043 0.000 1.300 337 W CA 2.790 60.160 57.345 0.041 0.000 1.586 337 W CB -0.750 28.746 29.460 0.059 0.000 1.103 337 W HN 1.649 nan 8.180 nan 0.000 0.652 338 A N 1.501 124.342 122.820 0.035 0.000 1.909 338 A HA 0.078 4.359 4.320 -0.066 0.000 0.221 338 A C 1.752 179.364 177.584 0.047 0.000 1.223 338 A CA 3.574 55.620 52.037 0.016 0.000 0.658 338 A CB -1.338 17.586 19.000 -0.127 0.000 0.831 338 A HN 1.016 nan 8.150 nan 0.000 0.462 343 V N -2.638 117.317 119.914 0.068 0.000 3.214 343 V HA 0.458 4.538 4.120 -0.066 0.000 0.330 343 V C -2.112 174.011 176.094 0.048 0.000 1.403 343 V CA -0.503 61.839 62.300 0.070 0.000 1.143 343 V CB -0.559 31.290 31.823 0.042 0.000 1.098 343 V HN 0.507 nan 8.190 nan 0.000 0.463 344 P HA -0.081 nan 4.420 nan 0.000 0.255 344 P C 0.125 177.428 177.300 0.004 0.000 1.141 344 P CA 0.899 64.009 63.100 0.015 0.000 0.767 344 P CB -0.009 31.690 31.700 -0.002 0.000 0.726 345 Q N 2.708 122.512 119.800 0.007 0.000 2.557 345 Q HA 0.114 4.414 4.340 -0.066 0.000 0.316 345 Q C -0.779 175.216 176.000 -0.009 0.000 1.130 345 Q CA 0.836 56.636 55.803 -0.005 0.000 1.065 345 Q CB -0.178 28.564 28.738 0.007 0.000 1.014 345 Q HN 0.209 nan 8.270 nan 0.000 0.397 346 V N 3.319 123.224 119.914 -0.016 0.000 2.686 346 V HA 0.154 4.235 4.120 -0.066 0.000 0.306 346 V C 0.683 176.770 176.094 -0.011 0.000 1.065 346 V CA 0.099 62.389 62.300 -0.016 0.000 0.894 346 V CB 2.132 33.934 31.823 -0.035 0.000 1.004 346 V HN 0.966 nan 8.190 nan 0.000 0.424 347 S N 4.293 119.995 115.700 0.004 0.000 2.423 347 S HA 0.044 4.474 4.470 -0.066 0.000 0.231 347 S C 0.259 174.875 174.600 0.026 0.000 1.014 347 S CA 0.802 59.012 58.200 0.017 0.000 0.965 347 S CB -0.039 63.179 63.200 0.030 0.000 0.785 347 S HN 0.611 nan 8.310 nan 0.000 0.495 348 L N 0.470 121.705 121.223 0.019 0.000 2.439 348 L HA 0.678 4.979 4.340 -0.066 0.000 0.270 348 L C -1.487 175.364 176.870 -0.031 0.000 0.972 348 L CA -1.063 53.790 54.840 0.022 0.000 0.836 348 L CB 1.544 43.642 42.059 0.065 0.000 1.255 348 L HN 0.158 nan 8.230 nan 0.000 0.404 349 I N 5.574 126.127 120.570 -0.028 0.000 2.530 349 I HA 0.524 4.654 4.170 -0.066 0.000 0.297 349 I C -0.627 175.455 176.117 -0.060 0.000 1.011 349 I CA -0.495 60.772 61.300 -0.055 0.000 1.107 349 I CB 2.142 40.138 38.000 -0.007 0.000 1.285 349 I HN 0.526 nan 8.210 nan 0.000 0.436 350 I N 5.280 125.787 120.570 -0.106 0.000 2.498 350 I HA 0.299 4.429 4.170 -0.066 0.000 0.290 350 I C -0.649 175.421 176.117 -0.079 0.000 1.032 350 I CA -0.654 60.543 61.300 -0.172 0.000 1.073 350 I CB 1.734 39.550 38.000 -0.307 0.000 1.251 350 I HN 0.492 nan 8.210 nan 0.000 0.426 351 N N 6.057 124.713 118.700 -0.073 0.000 2.527 351 N HA 0.100 4.801 4.740 -0.066 0.000 0.236 351 N C 0.327 175.840 175.510 0.004 0.000 0.999 351 N CA -0.205 52.887 53.050 0.070 0.000 0.935 351 N CB 1.162 39.730 38.487 0.134 0.000 1.132 351 N HN 0.632 nan 8.380 nan 0.000 0.511 352 Y N 1.396 121.679 120.300 -0.028 0.000 2.242 352 Y HA -0.098 4.412 4.550 -0.067 0.000 0.291 352 Y C -0.060 175.994 175.900 0.257 0.000 1.137 352 Y CA 1.043 59.227 58.100 0.139 0.000 1.181 352 Y CB 0.531 39.111 38.460 0.199 0.000 0.989 352 Y HN 0.348 nan 8.280 nan 0.000 0.527 353 D N -0.298 120.347 120.400 0.409 0.000 2.419 353 D HA 0.356 4.956 4.640 -0.066 0.000 0.234 353 D C -1.223 175.207 176.300 0.217 0.000 1.014 353 D CA -0.408 53.773 54.000 0.302 0.000 0.919 353 D CB 2.025 42.986 40.800 0.268 0.000 1.366 353 D HN -0.005 nan 8.370 nan 0.000 0.490 354 L N 2.421 123.748 121.223 0.173 0.000 2.282 354 L HA 0.339 4.639 4.340 -0.066 0.000 0.288 354 L C -2.107 174.826 176.870 0.105 0.000 1.033 354 L CA -1.698 53.230 54.840 0.146 0.000 0.807 354 L CB 1.659 43.787 42.059 0.115 0.000 1.209 354 L HN 0.067 nan 8.230 nan 0.000 0.423 355 P HA 0.098 nan 4.420 nan 0.000 0.271 355 P C -0.378 176.936 177.300 0.023 0.000 1.220 355 P CA -0.232 62.900 63.100 0.053 0.000 0.768 355 P CB 0.975 32.701 31.700 0.044 0.000 0.848 356 N N 1.751 120.454 118.700 0.005 0.000 2.043 356 N HA -0.135 4.566 4.740 -0.066 0.000 0.193 356 N C 0.890 176.366 175.510 -0.057 0.000 1.037 356 N CA 1.184 54.221 53.050 -0.022 0.000 0.851 356 N CB -0.930 37.545 38.487 -0.019 0.000 1.027 356 N HN 0.500 nan 8.380 nan 0.000 0.422 357 N N 1.404 120.072 118.700 -0.054 0.000 2.447 357 N HA -0.007 4.693 4.740 -0.066 0.000 0.263 357 N C 0.582 176.031 175.510 -0.103 0.000 1.226 357 N CA 0.171 53.169 53.050 -0.088 0.000 0.906 357 N CB 0.591 39.043 38.487 -0.058 0.000 1.060 357 N HN 0.054 nan 8.380 nan 0.000 0.468 358 R N 2.427 122.772 120.500 -0.257 0.000 2.119 358 R HA -0.045 4.256 4.340 -0.066 0.000 0.222 358 R C 1.408 177.682 176.300 -0.043 0.000 1.088 358 R CA 0.779 56.689 56.100 -0.317 0.000 0.984 358 R CB -0.061 29.652 30.300 -0.978 0.000 0.884 358 R HN 0.581 nan 8.270 nan 0.000 0.447 359 E N 0.561 120.727 120.200 -0.057 0.000 2.204 359 E HA -0.110 4.201 4.350 -0.066 0.000 0.194 359 E C 1.338 178.158 176.600 0.367 0.000 0.989 359 E CA 0.740 57.307 56.400 0.278 0.000 0.824 359 E CB -0.077 29.757 29.700 0.223 0.000 0.756 359 E HN 0.065 nan 8.360 nan 0.000 0.477 360 L N -0.051 121.291 121.223 0.198 0.000 2.013 360 L HA -0.208 4.093 4.340 -0.066 0.000 0.212 360 L C 2.004 178.956 176.870 0.136 0.000 1.073 360 L CA 1.898 56.818 54.840 0.134 0.000 0.753 360 L CB -1.309 40.759 42.059 0.014 0.000 0.890 360 L HN 0.302 nan 8.230 nan 0.000 0.432 361 Y N 0.798 121.127 120.300 0.050 0.000 2.062 361 Y HA -0.329 4.180 4.550 -0.069 0.000 0.273 361 Y C 2.402 178.212 175.900 -0.151 0.000 1.206 361 Y CA 2.519 60.594 58.100 -0.041 0.000 1.125 361 Y CB -0.392 38.080 38.460 0.020 0.000 0.951 361 Y HN 0.352 nan 8.280 nan 0.000 0.501 362 I N -3.454 117.064 120.570 -0.087 0.000 3.578 362 I HA -0.062 4.068 4.170 -0.066 0.000 0.295 362 I C 1.888 177.846 176.117 -0.265 0.000 1.280 362 I CA 0.852 61.982 61.300 -0.283 0.000 1.347 362 I CB -0.501 37.322 38.000 -0.295 0.000 1.051 362 I HN 0.171 nan 8.210 nan 0.000 0.460 363 H N 1.995 121.000 119.070 -0.108 0.000 2.403 363 H HA 0.108 4.671 4.556 0.011 0.000 0.298 363 H C 1.970 177.171 175.328 -0.212 0.000 1.059 363 H CA 1.221 57.197 56.048 -0.121 0.000 1.363 363 H CB 0.057 29.768 29.762 -0.086 0.000 1.410 363 H HN 0.418 nan 8.280 nan 0.000 0.528 364 R N 0.255 120.600 120.500 -0.259 0.000 2.120 364 R HA 0.035 4.335 4.340 -0.066 0.000 0.234 364 R C 0.268 176.472 176.300 -0.160 0.000 1.123 364 R CA 0.865 56.679 56.100 -0.477 0.000 0.975 364 R CB 0.250 30.127 30.300 -0.705 0.000 0.866 364 R HN 0.161 nan 8.270 nan 0.000 0.446 365 I N -1.114 119.290 120.570 -0.276 0.000 2.607 365 I HA 0.385 4.515 4.170 -0.066 0.000 0.290 365 I C -0.707 175.250 176.117 -0.268 0.000 1.129 365 I CA -0.727 60.413 61.300 -0.266 0.000 1.042 365 I CB 2.689 40.423 38.000 -0.445 0.000 1.242 365 I HN 0.103 nan 8.210 nan 0.000 0.421 366 G N 4.960 113.644 108.800 -0.193 0.000 2.194 366 G HA2 0.074 3.994 3.960 -0.066 0.000 0.178 366 G HA3 0.074 3.994 3.960 -0.066 0.000 0.178 366 G C -0.629 174.168 174.900 -0.173 0.000 2.173 366 G CA -1.128 43.859 45.100 -0.188 0.000 1.042 366 G HN 0.860 nan 8.290 nan 0.000 0.588 367 R N 0.587 120.994 120.500 -0.155 0.000 2.740 367 R HA 0.508 4.809 4.340 -0.066 0.000 0.263 367 R C 0.861 177.043 176.300 -0.196 0.000 0.997 367 R CA 1.000 56.990 56.100 -0.183 0.000 1.108 367 R CB 0.918 31.143 30.300 -0.125 0.000 0.969 367 R HN 1.379 nan 8.270 nan 0.000 0.431 368 S N 0.421 115.966 115.700 -0.258 0.000 6.368 368 S HA 0.062 4.492 4.470 -0.066 0.000 0.099 368 S C 1.089 175.345 174.600 -0.575 0.000 1.212 368 S CA 0.144 58.084 58.200 -0.433 0.000 1.376 368 S CB -0.704 62.355 63.200 -0.236 0.000 1.894 368 S HN 0.709 nan 8.310 nan 0.000 0.547 369 G N 2.850 111.548 108.800 -0.169 0.000 2.742 369 G HA2 0.240 4.161 3.960 -0.066 0.000 0.204 369 G HA3 0.240 4.161 3.960 -0.066 0.000 0.204 369 G C 1.278 176.187 174.900 0.015 0.000 1.126 369 G CA 0.521 45.581 45.100 -0.067 0.000 0.829 369 G HN 0.746 nan 8.290 nan 0.000 0.574 370 R N -0.784 119.774 120.500 0.097 0.000 1.730 370 R HA 0.059 4.359 4.340 -0.066 0.000 0.133 370 R C 1.747 178.171 176.300 0.207 0.000 0.773 370 R CA 1.171 57.359 56.100 0.146 0.000 1.633 370 R CB -1.298 29.090 30.300 0.147 0.000 0.594 370 R HN 0.356 nan 8.270 nan 0.000 0.666 371 Y N 0.723 121.041 120.300 0.031 0.000 2.739 371 Y HA -0.442 4.067 4.550 -0.068 0.000 0.492 371 Y C 0.598 176.481 175.900 -0.027 0.000 0.995 371 Y CA 1.413 59.510 58.100 -0.006 0.000 3.150 371 Y CB -1.449 37.009 38.460 -0.003 0.000 0.860 371 Y HN 0.736 nan 8.280 nan 0.000 0.564 372 G N -0.497 108.390 108.800 0.146 0.000 2.866 372 G HA2 0.701 4.621 3.960 -0.066 0.000 0.289 372 G HA3 0.701 4.621 3.960 -0.066 0.000 0.289 372 G C -1.453 173.425 174.900 -0.036 0.000 1.396 372 G CA -0.419 44.680 45.100 -0.001 0.000 0.848 372 G HN 0.621 nan 8.290 nan 0.000 0.515 373 R N -0.822 119.647 120.500 -0.050 0.000 2.407 373 R HA 0.843 5.143 4.340 -0.066 0.000 0.303 373 R C 0.398 176.678 176.300 -0.033 0.000 0.981 373 R CA 0.196 56.279 56.100 -0.029 0.000 0.905 373 R CB -0.376 29.911 30.300 -0.023 0.000 1.099 373 R HN 1.448 nan 8.270 nan 0.000 0.459 374 K N 0.170 120.561 120.400 -0.015 0.000 2.380 374 K HA 0.658 4.938 4.320 -0.066 0.000 0.267 374 K C 0.882 177.481 176.600 -0.001 0.000 0.990 374 K CA 0.373 56.654 56.287 -0.009 0.000 0.946 374 K CB 0.717 33.221 32.500 0.006 0.000 0.937 374 K HN 1.982 nan 8.250 nan 0.000 0.491 375 G N -1.357 107.446 108.800 0.006 0.000 2.489 375 G HA2 0.492 4.412 3.960 -0.066 0.000 0.305 375 G HA3 0.492 4.412 3.960 -0.066 0.000 0.305 375 G C -1.740 173.186 174.900 0.043 0.000 1.311 375 G CA 0.050 45.163 45.100 0.022 0.000 0.813 375 G HN 0.956 nan 8.290 nan 0.000 0.480 376 V N 0.278 120.233 119.914 0.067 0.000 2.604 376 V HA 0.789 4.869 4.120 -0.066 0.000 0.305 376 V C 0.394 176.540 176.094 0.088 0.000 1.043 376 V CA -0.177 62.198 62.300 0.125 0.000 0.888 376 V CB 1.313 33.263 31.823 0.211 0.000 0.995 376 V HN 1.432 nan 8.190 nan 0.000 0.429 377 A N 4.104 126.976 122.820 0.086 0.000 2.320 377 A HA 0.926 5.207 4.320 -0.066 0.000 0.334 377 A C -0.971 176.709 177.584 0.159 0.000 1.147 377 A CA -0.595 51.475 52.037 0.055 0.000 0.820 377 A CB 1.743 20.730 19.000 -0.021 0.000 1.218 377 A HN 0.686 nan 8.150 nan 0.000 0.482 378 V N 2.622 122.599 119.914 0.105 0.000 2.686 378 V HA 0.371 4.451 4.120 -0.066 0.000 0.306 378 V C -0.846 175.282 176.094 0.056 0.000 1.065 378 V CA -0.883 61.504 62.300 0.146 0.000 0.894 378 V CB 2.127 33.993 31.823 0.072 0.000 1.004 378 V HN 0.953 nan 8.190 nan 0.000 0.424 379 N N 3.917 122.744 118.700 0.211 0.000 2.372 379 N HA 0.496 5.197 4.740 -0.066 0.000 0.285 379 N C -1.506 174.246 175.510 0.402 0.000 1.008 379 N CA -0.483 52.707 53.050 0.234 0.000 0.880 379 N CB 2.025 40.701 38.487 0.314 0.000 1.239 379 N HN 0.353 nan 8.380 nan 0.000 0.484 380 F N 1.642 121.679 119.950 0.146 0.000 2.404 380 F HA 0.312 4.801 4.527 -0.063 0.000 0.358 380 F C 0.368 176.232 175.800 0.106 0.000 1.120 380 F CA -0.999 57.044 58.000 0.071 0.000 1.144 380 F CB 0.806 39.741 39.000 -0.110 0.000 1.133 380 F HN 0.026 nan 8.300 nan 0.000 0.495 381 V N 3.875 123.985 119.914 0.326 0.000 2.443 381 V HA 0.325 4.406 4.120 -0.066 0.000 0.293 381 V C 0.039 176.226 176.094 0.156 0.000 1.021 381 V CA -1.469 60.972 62.300 0.234 0.000 0.848 381 V CB 1.475 33.456 31.823 0.263 0.000 0.998 381 V HN 0.530 nan 8.190 nan 0.000 0.424 382 K N 2.797 123.264 120.400 0.112 0.000 2.436 382 K HA 0.124 4.405 4.320 -0.066 0.000 0.275 382 K C 0.927 177.560 176.600 0.056 0.000 0.999 382 K CA -0.232 56.099 56.287 0.074 0.000 0.980 382 K CB 0.455 32.998 32.500 0.071 0.000 0.919 382 K HN 0.550 nan 8.250 nan 0.000 0.484 383 N N 2.424 121.143 118.700 0.031 0.000 2.133 383 N HA -0.209 4.492 4.740 -0.066 0.000 0.193 383 N C 0.763 176.283 175.510 0.016 0.000 1.012 383 N CA 1.443 54.504 53.050 0.019 0.000 0.871 383 N CB -0.104 38.380 38.487 -0.005 0.000 1.011 383 N HN 0.540 nan 8.380 nan 0.000 0.435 384 D N -0.306 120.106 120.400 0.020 0.000 2.144 384 D HA -0.122 4.479 4.640 -0.066 0.000 0.199 384 D C 0.901 177.210 176.300 0.015 0.000 0.984 384 D CA 1.660 55.670 54.000 0.017 0.000 0.834 384 D CB -0.416 40.398 40.800 0.023 0.000 0.955 384 D HN 0.622 nan 8.370 nan 0.000 0.465 385 D N 0.083 120.499 120.400 0.027 0.000 2.358 385 D HA 0.219 4.819 4.640 -0.066 0.000 0.224 385 D C 1.988 178.284 176.300 -0.005 0.000 1.123 385 D CA -0.176 53.837 54.000 0.022 0.000 0.833 385 D CB -0.567 40.264 40.800 0.053 0.000 0.946 385 D HN 0.110 nan 8.370 nan 0.000 0.505 386 I N -0.574 119.985 120.570 -0.019 0.000 2.286 386 I HA -0.098 4.033 4.170 -0.066 0.000 0.245 386 I C 2.823 178.886 176.117 -0.089 0.000 1.104 386 I CA 0.354 61.612 61.300 -0.069 0.000 1.397 386 I CB -0.005 37.965 38.000 -0.051 0.000 1.072 386 I HN 0.113 nan 8.210 nan 0.000 0.417 387 R N 0.719 121.185 120.500 -0.057 0.000 2.143 387 R HA -0.218 4.083 4.340 -0.066 0.000 0.239 387 R C 2.300 178.561 176.300 -0.065 0.000 1.126 387 R CA 1.981 58.049 56.100 -0.055 0.000 0.927 387 R CB -0.998 29.280 30.300 -0.036 0.000 0.860 387 R HN 0.230 nan 8.270 nan 0.000 0.433 388 V N 1.498 121.380 119.914 -0.053 0.000 2.380 388 V HA -0.260 3.820 4.120 -0.066 0.000 0.251 388 V C 2.399 178.441 176.094 -0.086 0.000 1.063 388 V CA 1.669 63.934 62.300 -0.058 0.000 1.055 388 V CB -0.540 31.264 31.823 -0.031 0.000 0.657 388 V HN 0.253 nan 8.190 nan 0.000 0.455 389 L N 0.920 122.081 121.223 -0.104 0.000 2.027 389 L HA -0.132 4.169 4.340 -0.066 0.000 0.206 389 L C 2.855 179.621 176.870 -0.172 0.000 1.074 389 L CA 2.711 57.455 54.840 -0.161 0.000 0.745 389 L CB -0.903 41.014 42.059 -0.236 0.000 0.898 389 L HN 0.310 nan 8.230 nan 0.000 0.433 390 R N -0.570 119.840 120.500 -0.151 0.000 2.091 390 R HA -0.188 4.113 4.340 -0.066 0.000 0.238 390 R C 1.957 178.205 176.300 -0.087 0.000 1.136 390 R CA 2.048 58.077 56.100 -0.119 0.000 0.959 390 R CB -1.817 28.426 30.300 -0.094 0.000 0.856 390 R HN 0.550 nan 8.270 nan 0.000 0.437 391 D N -0.030 120.322 120.400 -0.080 0.000 2.194 391 D HA 0.046 4.647 4.640 -0.066 0.000 0.204 391 D C 1.926 178.193 176.300 -0.056 0.000 0.964 391 D CA 0.883 54.848 54.000 -0.059 0.000 0.846 391 D CB -0.040 40.724 40.800 -0.061 0.000 0.962 391 D HN 0.515 nan 8.370 nan 0.000 0.490 392 I N 0.832 121.342 120.570 -0.099 0.000 2.202 392 I HA -0.210 3.920 4.170 -0.066 0.000 0.242 392 I C 2.408 178.509 176.117 -0.026 0.000 1.091 392 I CA 0.888 62.129 61.300 -0.099 0.000 1.368 392 I CB -0.126 37.703 38.000 -0.286 0.000 1.058 392 I HN -0.033 nan 8.210 nan 0.000 0.410 393 E N 0.697 120.838 120.200 -0.099 0.000 2.086 393 E HA -0.335 3.975 4.350 -0.066 0.000 0.205 393 E C 2.225 178.827 176.600 0.003 0.000 1.027 393 E CA 1.866 58.231 56.400 -0.057 0.000 0.830 393 E CB -0.030 29.617 29.700 -0.089 0.000 0.751 393 E HN 0.498 nan 8.360 nan 0.000 0.456 394 Q N -1.053 118.741 119.800 -0.011 0.000 2.167 394 Q HA -0.183 4.117 4.340 -0.066 0.000 0.202 394 Q C 1.965 177.955 176.000 -0.016 0.000 0.970 394 Q CA 1.106 56.902 55.803 -0.011 0.000 0.855 394 Q CB -0.173 28.555 28.738 -0.017 0.000 0.911 394 Q HN 0.414 nan 8.270 nan 0.000 0.438 395 Y N 0.046 120.240 120.300 -0.178 0.000 2.097 395 Y HA -0.287 4.222 4.550 -0.068 0.000 0.282 395 Y C 1.283 176.943 175.900 -0.400 0.000 1.152 395 Y CA 1.744 59.640 58.100 -0.341 0.000 1.136 395 Y CB -0.229 37.923 38.460 -0.514 0.000 0.975 395 Y HN 0.098 nan 8.280 nan 0.000 0.498 396 Y N -0.297 120.011 120.300 0.013 0.000 2.466 396 Y HA 0.184 4.690 4.550 -0.073 0.000 0.272 396 Y C 0.983 176.848 175.900 -0.057 0.000 1.169 396 Y CA 0.353 58.427 58.100 -0.042 0.000 1.285 396 Y CB -0.125 38.362 38.460 0.046 0.000 1.078 396 Y HN -0.076 nan 8.280 nan 0.000 0.523 397 S N 0.810 116.535 115.700 0.042 0.000 3.667 397 S HA -0.188 4.242 4.470 -0.066 0.000 0.405 397 S C -0.057 174.564 174.600 0.035 0.000 0.913 397 S CA 0.954 59.160 58.200 0.010 0.000 1.288 397 S CB -1.645 61.541 63.200 -0.023 0.000 0.905 397 S HN 0.501 nan 8.310 nan 0.000 0.550 398 T N -0.034 114.545 114.554 0.042 0.000 2.993 398 T HA 0.635 4.945 4.350 -0.066 0.000 0.312 398 T C -0.400 174.303 174.700 0.004 0.000 1.115 398 T CA 0.461 62.580 62.100 0.032 0.000 1.027 398 T CB 1.681 70.588 68.868 0.065 0.000 1.116 398 T HN 0.870 nan 8.240 nan 0.000 0.464 399 Q N 3.310 123.106 119.800 -0.007 0.000 2.314 399 Q HA 0.655 4.955 4.340 -0.066 0.000 0.258 399 Q C -0.163 175.821 176.000 -0.027 0.000 0.954 399 Q CA 0.073 55.868 55.803 -0.013 0.000 0.890 399 Q CB 0.237 28.970 28.738 -0.009 0.000 1.210 399 Q HN 0.786 nan 8.270 nan 0.000 0.410 400 I N 2.938 123.500 120.570 -0.012 0.000 2.537 400 I HA 0.217 4.347 4.170 -0.066 0.000 0.276 400 I C -1.072 175.132 176.117 0.144 0.000 1.063 400 I CA -0.775 60.533 61.300 0.015 0.000 1.144 400 I CB 1.569 39.566 38.000 -0.005 0.000 1.252 400 I HN 0.714 nan 8.210 nan 0.000 0.480 401 D N 4.400 124.865 120.400 0.108 0.000 2.354 401 D HA 0.214 4.815 4.640 -0.066 0.000 0.247 401 D C 0.101 176.661 176.300 0.433 0.000 1.138 401 D CA -0.351 53.794 54.000 0.242 0.000 0.958 401 D CB 0.739 41.633 40.800 0.157 0.000 1.144 401 D HN 0.514 nan 8.370 nan 0.000 0.458 402 E N -0.121 120.271 120.200 0.321 0.000 2.373 402 E HA 0.172 4.483 4.350 -0.066 0.000 0.263 402 E C -0.423 176.228 176.600 0.085 0.000 1.073 402 E CA -0.740 55.604 56.400 -0.094 0.000 0.894 402 E CB 0.734 30.266 29.700 -0.279 0.000 1.008 402 E HN 0.397 nan 8.360 nan 0.000 0.420 403 M N 4.067 123.618 119.600 -0.081 0.000 2.220 403 M HA 0.137 4.577 4.480 -0.066 0.000 0.343 403 M C -1.817 174.374 176.300 -0.182 0.000 1.470 403 M CA -1.252 53.967 55.300 -0.135 0.000 1.161 403 M CB 0.825 33.350 32.600 -0.126 0.000 1.737 403 M HN 0.441 nan 8.290 nan 0.000 0.464 404 P HA 0.143 nan 4.420 nan 0.000 0.257 404 P C 0.216 177.435 177.300 -0.136 0.000 1.281 404 P CA 0.707 63.729 63.100 -0.131 0.000 0.826 404 P CB -0.014 31.636 31.700 -0.083 0.000 1.237 405 M N -2.490 117.005 119.600 -0.174 0.000 3.105 405 M HA 0.029 4.469 4.480 -0.066 0.000 0.177 405 M C -0.086 176.145 176.300 -0.116 0.000 1.237 405 M CA 1.088 56.313 55.300 -0.125 0.000 0.784 405 M CB -3.116 29.436 32.600 -0.079 0.000 1.264 405 M HN 0.657 nan 8.290 nan 0.000 0.715 406 N N -1.599 117.010 118.700 -0.153 0.000 2.745 406 N HA 1.072 5.772 4.740 -0.066 0.000 0.256 406 N C -0.443 174.999 175.510 -0.114 0.000 1.268 406 N CA 0.063 53.047 53.050 -0.110 0.000 0.887 406 N CB 0.977 39.412 38.487 -0.087 0.000 1.575 406 N HN 2.297 nan 8.380 nan 0.000 0.496 407 V N -0.020 119.856 119.914 -0.064 0.000 2.293 407 V HA 0.914 4.995 4.120 -0.066 0.000 0.275 407 V C 0.594 176.680 176.094 -0.013 0.000 1.021 407 V CA -0.070 62.206 62.300 -0.040 0.000 0.815 407 V CB 0.182 31.985 31.823 -0.034 0.000 1.025 407 V HN 1.666 nan 8.190 nan 0.000 0.448 408 A N 0.000 122.825 122.820 0.008 0.000 2.254 408 A HA 0.000 4.280 4.320 -0.066 0.000 0.244 408 A CA 0.000 52.057 52.037 0.034 0.000 0.836 408 A CB 0.000 19.030 19.000 0.051 0.000 0.831 408 A HN 0.000 nan 8.150 nan 0.000 0.486