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 2p1l_1_G DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYGNN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 3 Q N 1.283 121.081 119.800 -0.004 0.000 2.224 3 Q HA 0.151 4.478 4.340 -0.021 0.000 0.203 3 Q C 1.966 177.958 176.000 -0.013 0.000 0.970 3 Q CA 1.919 57.719 55.803 -0.005 0.000 0.865 3 Q CB -0.646 28.089 28.738 -0.004 0.000 0.922 3 Q HN 0.614 nan 8.270 nan 0.000 0.445 4 S N 1.266 116.957 115.700 -0.015 0.000 2.355 4 S HA -0.099 4.358 4.470 -0.021 0.000 0.222 4 S C 1.618 176.203 174.600 -0.024 0.000 1.031 4 S CA 1.146 59.333 58.200 -0.021 0.000 0.993 4 S CB -0.337 62.851 63.200 -0.020 0.000 0.859 4 S HN 0.388 nan 8.310 nan 0.000 0.453 5 N N 1.547 120.235 118.700 -0.020 0.000 2.084 5 N HA -0.110 4.617 4.740 -0.021 0.000 0.190 5 N C 1.851 177.347 175.510 -0.023 0.000 1.030 5 N CA 1.242 54.278 53.050 -0.022 0.000 0.849 5 N CB -0.434 38.042 38.487 -0.018 0.000 1.012 5 N HN 0.313 nan 8.380 nan 0.000 0.423 6 R N 1.630 122.121 120.500 -0.015 0.000 2.096 6 R HA -0.076 4.251 4.340 -0.021 0.000 0.240 6 R C 1.915 178.189 176.300 -0.045 0.000 1.139 6 R CA 1.551 57.644 56.100 -0.013 0.000 0.952 6 R CB -0.474 29.829 30.300 0.005 0.000 0.854 6 R HN 0.309 nan 8.270 nan 0.000 0.436 7 E N -0.122 120.050 120.200 -0.047 0.000 2.118 7 E HA -0.199 4.138 4.350 -0.021 0.000 0.195 7 E C 1.975 178.526 176.600 -0.082 0.000 0.992 7 E CA 1.399 57.756 56.400 -0.072 0.000 0.804 7 E CB -0.140 29.528 29.700 -0.053 0.000 0.741 7 E HN 0.393 nan 8.360 nan 0.000 0.458 8 L N 0.185 121.376 121.223 -0.053 0.000 2.093 8 L HA -0.176 4.151 4.340 -0.021 0.000 0.208 8 L C 2.371 179.230 176.870 -0.019 0.000 1.085 8 L CA 0.710 55.529 54.840 -0.034 0.000 0.755 8 L CB -0.067 41.974 42.059 -0.030 0.000 0.904 8 L HN 0.083 nan 8.230 nan 0.000 0.435 9 V N -0.975 118.916 119.914 -0.038 0.000 2.307 9 V HA -0.252 3.856 4.120 -0.021 0.000 0.245 9 V C 2.373 178.422 176.094 -0.076 0.000 1.045 9 V CA 1.462 63.751 62.300 -0.019 0.000 1.024 9 V CB -0.118 31.699 31.823 -0.011 0.000 0.651 9 V HN 0.212 nan 8.190 nan 0.000 0.449 10 V N 0.432 120.202 119.914 -0.240 0.000 2.407 10 V HA -0.302 3.805 4.120 -0.021 0.000 0.248 10 V C 2.217 178.017 176.094 -0.489 0.000 1.055 10 V CA 2.461 64.384 62.300 -0.628 0.000 1.049 10 V CB -0.645 30.742 31.823 -0.726 0.000 0.662 10 V HN 0.680 nan 8.190 nan 0.000 0.455 11 D N -0.719 119.540 120.400 -0.236 0.000 2.097 11 D HA -0.213 4.414 4.640 -0.021 0.000 0.197 11 D C 1.966 178.253 176.300 -0.022 0.000 0.984 11 D CA 1.225 55.141 54.000 -0.140 0.000 0.826 11 D CB -0.157 40.592 40.800 -0.086 0.000 0.973 11 D HN 0.341 nan 8.370 nan 0.000 0.460 12 F N 0.745 120.654 119.950 -0.068 0.000 2.102 12 F HA -0.090 4.423 4.527 -0.023 0.000 0.298 12 F C 1.868 177.714 175.800 0.077 0.000 1.105 12 F CA 1.299 59.318 58.000 0.032 0.000 1.239 12 F CB -0.155 38.858 39.000 0.021 0.000 0.991 12 F HN 0.003 nan 8.300 nan 0.000 0.474 13 L N -0.913 120.433 121.223 0.206 0.000 2.046 13 L HA -0.227 4.100 4.340 -0.021 0.000 0.208 13 L C 2.500 179.443 176.870 0.122 0.000 1.077 13 L CA 1.353 56.304 54.840 0.186 0.000 0.747 13 L CB -1.100 41.108 42.059 0.249 0.000 0.896 13 L HN 0.039 nan 8.230 nan 0.000 0.432 14 S N -0.991 114.728 115.700 0.031 0.000 2.383 14 S HA -0.231 4.226 4.470 -0.021 0.000 0.229 14 S C 1.865 176.522 174.600 0.095 0.000 1.030 14 S CA 1.371 59.623 58.200 0.086 0.000 1.002 14 S CB -0.396 62.768 63.200 -0.061 0.000 0.829 14 S HN 0.403 nan 8.310 nan 0.000 0.467 15 Y N 2.597 122.822 120.300 -0.125 0.000 2.133 15 Y HA -0.057 4.480 4.550 -0.022 0.000 0.287 15 Y C 2.064 177.862 175.900 -0.170 0.000 1.134 15 Y CA 1.349 59.346 58.100 -0.171 0.000 1.133 15 Y CB -0.362 37.930 38.460 -0.281 0.000 0.987 15 Y HN -0.029 nan 8.280 nan 0.000 0.502 16 K N 0.477 120.672 120.400 -0.341 0.000 2.103 16 K HA -0.154 4.153 4.320 -0.021 0.000 0.207 16 K C 2.279 178.794 176.600 -0.141 0.000 1.048 16 K CA 1.480 57.564 56.287 -0.337 0.000 0.930 16 K CB -0.905 31.474 32.500 -0.201 0.000 0.716 16 K HN 0.420 nan 8.250 nan 0.000 0.444 17 L N 1.412 122.640 121.223 0.008 0.000 2.046 17 L HA -0.184 4.143 4.340 -0.021 0.000 0.208 17 L C 2.603 179.509 176.870 0.059 0.000 1.077 17 L CA 1.603 56.527 54.840 0.139 0.000 0.747 17 L CB -0.610 41.590 42.059 0.234 0.000 0.896 17 L HN 0.236 nan 8.230 nan 0.000 0.432 18 S N -0.975 114.723 115.700 -0.004 0.000 2.423 18 S HA -0.225 4.232 4.470 -0.021 0.000 0.231 18 S C 1.792 176.309 174.600 -0.137 0.000 1.014 18 S CA 0.791 58.968 58.200 -0.038 0.000 0.965 18 S CB -0.351 62.851 63.200 0.003 0.000 0.785 18 S HN 0.478 nan 8.310 nan 0.000 0.495 19 Q N 0.445 120.105 119.800 -0.233 0.000 2.364 19 Q HA 0.083 4.410 4.340 -0.021 0.000 0.207 19 Q C 0.897 176.767 176.000 -0.216 0.000 0.970 19 Q CA 0.730 56.376 55.803 -0.263 0.000 0.888 19 Q CB 0.035 28.548 28.738 -0.375 0.000 0.951 19 Q HN 0.391 nan 8.270 nan 0.000 0.469 20 K N -1.020 119.233 120.400 -0.244 0.000 2.455 20 K HA 0.209 4.516 4.320 -0.021 0.000 0.206 20 K C 0.632 176.863 176.600 -0.615 0.000 1.027 20 K CA 0.456 56.521 56.287 -0.371 0.000 1.113 20 K CB 1.219 33.515 32.500 -0.341 0.000 0.850 20 K HN 0.245 nan 8.250 nan 0.000 0.503 21 G N 0.960 109.529 108.800 -0.385 0.000 2.179 21 G HA2 -0.299 3.648 3.960 -0.021 0.000 0.260 21 G HA3 -0.299 3.648 3.960 -0.021 0.000 0.260 21 G C -0.116 174.631 174.900 -0.255 0.000 0.977 21 G CA 0.249 45.156 45.100 -0.322 0.000 0.641 21 G HN 0.209 nan 8.290 nan 0.000 0.533 22 Y N 0.314 120.609 120.300 -0.009 0.000 2.496 22 Y HA 0.797 5.339 4.550 -0.014 0.000 0.325 22 Y C 0.784 176.701 175.900 0.028 0.000 1.271 22 Y CA -1.356 56.748 58.100 0.006 0.000 1.368 22 Y CB 1.532 39.997 38.460 0.008 0.000 1.415 22 Y HN 0.353 nan 8.280 nan 0.000 0.527 23 S N 0.435 116.285 115.700 0.250 0.000 2.614 23 S HA 0.121 4.578 4.470 -0.021 0.000 0.275 23 S C 0.080 174.799 174.600 0.198 0.000 1.161 23 S CA -0.885 57.429 58.200 0.190 0.000 0.969 23 S CB 0.365 63.646 63.200 0.136 0.000 1.059 23 S HN 0.860 nan 8.310 nan 0.000 0.482 24 W N 5.678 127.010 121.300 0.054 0.000 2.325 24 W HA 0.009 4.667 4.660 -0.002 0.000 0.299 24 W C 0.254 176.791 176.519 0.030 0.000 1.215 24 W CA 1.743 59.111 57.345 0.039 0.000 1.244 24 W CB -0.526 28.959 29.460 0.041 0.000 1.140 24 W HN 0.906 nan 8.180 nan 0.000 0.523 25 S N -0.873 114.964 115.700 0.228 0.000 2.611 25 S HA 0.291 4.748 4.470 -0.021 0.000 0.268 25 S C -0.656 174.017 174.600 0.123 0.000 1.156 25 S CA -0.944 57.321 58.200 0.109 0.000 0.817 25 S CB 2.059 65.380 63.200 0.201 0.000 1.122 25 S HN 0.055 nan 8.310 nan 0.000 0.466 84 A N 0.639 123.529 122.820 0.117 0.000 1.908 84 A HA 0.097 4.404 4.320 -0.021 0.000 0.218 84 A C 2.043 179.673 177.584 0.076 0.000 1.181 84 A CA 2.797 54.898 52.037 0.106 0.000 0.627 84 A CB -0.815 18.308 19.000 0.206 0.000 0.818 84 A HN 0.566 nan 8.150 nan 0.000 0.445 85 A N -0.671 122.202 122.820 0.089 0.000 1.930 85 A HA 0.042 4.349 4.320 -0.021 0.000 0.217 85 A C 2.213 179.833 177.584 0.060 0.000 1.175 85 A CA 1.687 53.769 52.037 0.074 0.000 0.627 85 A CB -0.835 18.213 19.000 0.081 0.000 0.815 85 A HN 0.392 nan 8.150 nan 0.000 0.443 86 V N 0.299 120.240 119.914 0.045 0.000 2.343 86 V HA -0.279 3.828 4.120 -0.021 0.000 0.247 86 V C 2.411 178.455 176.094 -0.083 0.000 1.051 86 V CA 2.322 64.630 62.300 0.013 0.000 1.036 86 V CB -0.726 31.047 31.823 -0.083 0.000 0.654 86 V HN 0.548 nan 8.190 nan 0.000 0.451 87 K N -0.084 120.253 120.400 -0.104 0.000 2.063 87 K HA -0.281 4.027 4.320 -0.021 0.000 0.208 87 K C 2.290 178.854 176.600 -0.060 0.000 1.048 87 K CA 1.857 58.069 56.287 -0.125 0.000 0.928 87 K CB -0.238 32.211 32.500 -0.085 0.000 0.713 87 K HN 0.349 nan 8.250 nan 0.000 0.442 88 Q N 0.942 120.740 119.800 -0.003 0.000 2.119 88 Q HA -0.064 4.263 4.340 -0.021 0.000 0.201 88 Q C 1.834 177.858 176.000 0.040 0.000 0.972 88 Q CA 1.775 57.593 55.803 0.024 0.000 0.847 88 Q CB -0.204 28.558 28.738 0.040 0.000 0.903 88 Q HN 0.301 nan 8.270 nan 0.000 0.433 89 A N -0.042 122.816 122.820 0.064 0.000 1.898 89 A HA -0.095 4.212 4.320 -0.021 0.000 0.216 89 A C 1.986 179.691 177.584 0.201 0.000 1.181 89 A CA 1.331 53.430 52.037 0.104 0.000 0.620 89 A CB -0.773 18.293 19.000 0.109 0.000 0.819 89 A HN 0.447 nan 8.150 nan 0.000 0.442 90 L N -0.067 121.264 121.223 0.180 0.000 2.046 90 L HA -0.110 4.217 4.340 -0.021 0.000 0.208 90 L C 2.497 179.358 176.870 -0.015 0.000 1.077 90 L CA 1.782 56.643 54.840 0.035 0.000 0.747 90 L CB -0.545 41.270 42.059 -0.408 0.000 0.896 90 L HN 0.335 nan 8.230 nan 0.000 0.432 91 R N -0.524 119.961 120.500 -0.024 0.000 2.083 91 R HA -0.178 4.149 4.340 -0.021 0.000 0.237 91 R C 2.146 178.477 176.300 0.050 0.000 1.137 91 R CA 1.867 57.967 56.100 0.000 0.000 0.951 91 R CB -0.391 29.908 30.300 -0.000 0.000 0.851 91 R HN 0.512 nan 8.270 nan 0.000 0.434 92 E N 0.217 120.457 120.200 0.067 0.000 2.106 92 E HA -0.136 4.201 4.350 -0.021 0.000 0.192 92 E C 1.973 178.649 176.600 0.127 0.000 0.984 92 E CA 1.028 57.479 56.400 0.085 0.000 0.806 92 E CB -0.041 29.701 29.700 0.070 0.000 0.750 92 E HN 0.359 nan 8.360 nan 0.000 0.458 93 A N 1.022 123.936 122.820 0.156 0.000 1.969 93 A HA -0.039 4.268 4.320 -0.021 0.000 0.218 93 A C 2.314 180.026 177.584 0.214 0.000 1.169 93 A CA 1.473 53.632 52.037 0.205 0.000 0.635 93 A CB -0.817 18.313 19.000 0.216 0.000 0.810 93 A HN 0.346 nan 8.150 nan 0.000 0.445 94 G N -0.072 108.823 108.800 0.158 0.000 2.414 94 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.215 94 G HA3 -0.211 3.736 3.960 -0.021 0.000 0.215 94 G C 1.160 176.185 174.900 0.208 0.000 1.188 94 G CA 1.070 46.274 45.100 0.172 0.000 0.783 94 G HN 0.413 nan 8.290 nan 0.000 0.537 95 D N 0.397 120.883 120.400 0.143 0.000 2.133 95 D HA -0.125 4.502 4.640 -0.021 0.000 0.195 95 D C 2.324 178.706 176.300 0.137 0.000 0.997 95 D CA 1.489 55.561 54.000 0.120 0.000 0.840 95 D CB -0.110 40.741 40.800 0.085 0.000 0.947 95 D HN 0.386 nan 8.370 nan 0.000 0.452 96 E N 0.071 120.369 120.200 0.162 0.000 2.047 96 E HA -0.133 4.204 4.350 -0.021 0.000 0.191 96 E C 1.962 178.677 176.600 0.191 0.000 0.987 96 E CA 0.602 57.097 56.400 0.158 0.000 0.799 96 E CB -0.646 29.159 29.700 0.175 0.000 0.752 96 E HN 0.283 nan 8.360 nan 0.000 0.449 97 F N 1.409 121.432 119.950 0.123 0.000 2.095 97 F HA -0.166 4.349 4.527 -0.021 0.000 0.298 97 F C 1.932 177.817 175.800 0.141 0.000 1.104 97 F CA 2.085 60.170 58.000 0.142 0.000 1.232 97 F CB -0.111 38.982 39.000 0.156 0.000 0.987 97 F HN 0.069 nan 8.300 nan 0.000 0.475 98 E N -0.012 120.325 120.200 0.228 0.000 2.204 98 E HA -0.190 4.147 4.350 -0.021 0.000 0.194 98 E C 1.948 178.574 176.600 0.043 0.000 0.989 98 E CA 1.000 57.469 56.400 0.114 0.000 0.824 98 E CB -0.248 29.542 29.700 0.149 0.000 0.756 98 E HN 0.406 nan 8.360 nan 0.000 0.477 99 L N 0.819 122.063 121.223 0.035 0.000 2.044 99 L HA -0.098 4.230 4.340 -0.021 0.000 0.205 99 L C 1.851 178.692 176.870 -0.049 0.000 1.075 99 L CA 1.717 56.562 54.840 0.008 0.000 0.747 99 L CB -0.034 42.038 42.059 0.022 0.000 0.903 99 L HN -0.143 nan 8.230 nan 0.000 0.435 100 R N -2.204 118.241 120.500 -0.091 0.000 2.237 100 R HA -0.153 4.175 4.340 -0.021 0.000 0.219 100 R C 1.932 178.054 176.300 -0.298 0.000 1.080 100 R CA 1.381 57.377 56.100 -0.172 0.000 0.995 100 R CB -0.402 29.806 30.300 -0.153 0.000 0.875 100 R HN 0.489 nan 8.270 nan 0.000 0.462 101 Y N 1.388 121.437 120.300 -0.417 0.000 2.301 101 Y HA -0.084 4.453 4.550 -0.021 0.000 0.295 101 Y C 2.381 178.086 175.900 -0.325 0.000 1.119 101 Y CA 1.121 58.946 58.100 -0.458 0.000 1.162 101 Y CB 0.228 38.465 38.460 -0.371 0.000 1.046 101 Y HN -0.106 nan 8.280 nan 0.000 0.538 102 R N 0.022 120.583 120.500 0.102 0.000 2.148 102 R HA -0.012 4.315 4.340 -0.021 0.000 0.223 102 R C 1.855 178.119 176.300 -0.059 0.000 1.088 102 R CA 1.137 57.289 56.100 0.088 0.000 0.985 102 R CB -0.493 29.868 30.300 0.101 0.000 0.880 102 R HN 0.186 nan 8.270 nan 0.000 0.451 103 R N 0.172 120.598 120.500 -0.123 0.000 2.280 103 R HA 0.057 4.384 4.340 -0.021 0.000 0.207 103 R C 1.490 177.657 176.300 -0.221 0.000 1.043 103 R CA 1.063 57.081 56.100 -0.135 0.000 1.006 103 R CB 0.180 30.408 30.300 -0.120 0.000 0.885 103 R HN 0.426 nan 8.270 nan 0.000 0.467 104 A N -0.741 121.827 122.820 -0.420 0.000 2.074 104 A HA 0.310 4.617 4.320 -0.021 0.000 0.200 104 A C 0.626 177.914 177.584 -0.493 0.000 1.335 104 A CA -0.034 51.646 52.037 -0.594 0.000 0.922 104 A CB 0.509 18.899 19.000 -1.016 0.000 0.972 104 A HN 0.072 nan 8.150 nan 0.000 0.475 105 F N -1.038 118.774 119.950 -0.230 0.000 2.979 105 F HA 0.597 5.111 4.527 -0.021 0.000 0.370 105 F C 0.280 176.055 175.800 -0.041 0.000 1.320 105 F CA -1.264 56.619 58.000 -0.196 0.000 1.095 105 F CB 0.955 39.706 39.000 -0.414 0.000 1.553 105 F HN -0.203 nan 8.300 nan 0.000 0.493 106 S N 0.673 116.545 115.700 0.288 0.000 2.478 106 S HA 0.178 4.636 4.470 -0.021 0.000 0.312 106 S C -1.600 173.179 174.600 0.298 0.000 1.094 106 S CA -0.903 57.425 58.200 0.213 0.000 1.081 106 S CB 0.788 64.069 63.200 0.135 0.000 1.007 106 S HN 0.626 nan 8.310 nan 0.000 0.475 107 D N 2.379 122.931 120.400 0.253 0.000 5.835 107 D HA -0.216 4.411 4.640 -0.021 0.000 0.096 107 D C 0.999 177.427 176.300 0.214 0.000 0.957 107 D CA 0.363 54.486 54.000 0.205 0.000 0.635 107 D CB 0.097 40.966 40.800 0.115 0.000 1.290 107 D HN 0.615 nan 8.370 nan 0.000 0.714 108 L N 0.579 121.841 121.223 0.066 0.000 2.465 108 L HA -0.065 4.262 4.340 -0.021 0.000 0.224 108 L C 2.216 179.120 176.870 0.058 0.000 1.145 108 L CA 1.006 55.827 54.840 -0.031 0.000 0.834 108 L CB -0.821 40.946 42.059 -0.486 0.000 0.944 108 L HN 0.539 nan 8.230 nan 0.000 0.451 109 T N -0.046 114.536 114.554 0.046 0.000 2.504 109 T HA -0.150 4.188 4.350 -0.021 0.000 0.243 109 T C 1.062 175.798 174.700 0.060 0.000 1.206 109 T CA 1.217 63.343 62.100 0.044 0.000 1.356 109 T CB -0.296 68.588 68.868 0.028 0.000 0.910 109 T HN 0.389 nan 8.240 nan 0.000 0.393 110 S N 1.148 116.882 115.700 0.057 0.000 2.466 110 S HA 0.245 4.702 4.470 -0.021 0.000 0.286 110 S C 0.324 174.959 174.600 0.057 0.000 1.221 110 S CA 0.033 58.266 58.200 0.056 0.000 1.091 110 S CB -0.194 63.038 63.200 0.054 0.000 0.956 110 S HN 0.677 nan 8.310 nan 0.000 0.501 111 Q N 2.929 122.752 119.800 0.038 0.000 1.978 111 Q HA 0.239 4.567 4.340 -0.021 0.000 0.151 111 Q C -0.303 175.642 176.000 -0.091 0.000 0.615 111 Q CA -0.321 55.485 55.803 0.004 0.000 0.891 111 Q CB -0.001 28.749 28.738 0.019 0.000 1.073 111 Q HN 0.545 nan 8.270 nan 0.000 0.285 112 L N 2.645 123.807 121.223 -0.102 0.000 2.476 112 L HA 0.167 4.494 4.340 -0.021 0.000 0.255 112 L C -0.208 176.538 176.870 -0.207 0.000 1.218 112 L CA -0.295 54.393 54.840 -0.252 0.000 0.819 112 L CB 0.268 42.277 42.059 -0.082 0.000 1.119 112 L HN 0.325 nan 8.230 nan 0.000 0.485 113 H N 2.553 121.652 119.070 0.049 0.000 2.597 113 H HA 0.377 4.920 4.556 -0.021 0.000 0.303 113 H C -0.445 174.916 175.328 0.055 0.000 1.057 113 H CA -0.650 55.424 56.048 0.044 0.000 1.261 113 H CB 0.902 30.684 29.762 0.034 0.000 1.397 113 H HN 0.193 nan 8.280 nan 0.000 0.461 114 I N 3.571 124.226 120.570 0.142 0.000 2.412 114 I HA 0.205 4.362 4.170 -0.021 0.000 0.296 114 I C 0.896 177.078 176.117 0.108 0.000 0.987 114 I CA -0.353 61.018 61.300 0.118 0.000 1.180 114 I CB 1.669 39.726 38.000 0.095 0.000 1.340 114 I HN 0.598 nan 8.210 nan 0.000 0.455 115 T N 3.024 117.644 114.554 0.111 0.000 2.900 115 T HA 0.481 4.819 4.350 -0.021 0.000 0.303 115 T C -2.417 172.349 174.700 0.110 0.000 1.142 115 T CA -1.739 60.416 62.100 0.093 0.000 1.007 115 T CB 2.341 71.257 68.868 0.080 0.000 1.156 115 T HN 0.165 nan 8.240 nan 0.000 0.490 116 P HA -0.012 nan 4.420 nan 0.000 0.216 116 P C 1.694 179.080 177.300 0.143 0.000 1.153 116 P CA 1.609 64.775 63.100 0.110 0.000 0.858 116 P CB -0.263 31.477 31.700 0.067 0.000 0.789 117 G N -1.680 107.186 108.800 0.109 0.000 2.572 117 G HA2 -0.134 3.813 3.960 -0.021 0.000 0.216 117 G HA3 -0.134 3.813 3.960 -0.021 0.000 0.216 117 G C 1.204 176.174 174.900 0.116 0.000 1.133 117 G CA 1.356 46.520 45.100 0.106 0.000 0.791 117 G HN 0.386 nan 8.290 nan 0.000 0.538 118 T N -3.168 111.459 114.554 0.122 0.000 2.971 118 T HA 0.497 4.834 4.350 -0.021 0.000 0.252 118 T C 2.434 177.203 174.700 0.116 0.000 1.022 118 T CA 1.069 63.234 62.100 0.108 0.000 0.980 118 T CB 0.323 69.247 68.868 0.094 0.000 1.044 118 T HN 0.191 nan 8.240 nan 0.000 0.501 119 A N 1.420 124.346 122.820 0.176 0.000 1.903 119 A HA -0.166 4.141 4.320 -0.021 0.000 0.219 119 A C 2.034 179.661 177.584 0.072 0.000 1.191 119 A CA 2.032 54.203 52.037 0.224 0.000 0.638 119 A CB -1.411 17.829 19.000 0.400 0.000 0.823 119 A HN 0.592 nan 8.150 nan 0.000 0.451 120 Y N 0.788 120.919 120.300 -0.282 0.000 2.128 120 Y HA -0.290 4.247 4.550 -0.022 0.000 0.284 120 Y C 2.582 178.290 175.900 -0.320 0.000 1.154 120 Y CA 2.320 59.914 58.100 -0.842 0.000 1.149 120 Y CB -0.697 37.266 38.460 -0.828 0.000 0.976 120 Y HN 0.522 nan 8.280 nan 0.000 0.505 121 Q N -0.683 118.977 119.800 -0.233 0.000 2.077 121 Q HA -0.211 4.117 4.340 -0.021 0.000 0.206 121 Q C 2.373 178.258 176.000 -0.192 0.000 0.989 121 Q CA 2.201 57.877 55.803 -0.211 0.000 0.853 121 Q CB -0.388 28.325 28.738 -0.043 0.000 0.907 121 Q HN 0.391 nan 8.270 nan 0.000 0.418 122 S N 0.543 116.194 115.700 -0.081 0.000 2.368 122 S HA -0.130 4.328 4.470 -0.021 0.000 0.224 122 S C 1.526 176.135 174.600 0.015 0.000 1.029 122 S CA 0.936 59.126 58.200 -0.016 0.000 0.988 122 S CB -0.359 62.881 63.200 0.067 0.000 0.838 122 S HN 0.350 nan 8.310 nan 0.000 0.462 123 F N 2.443 122.321 119.950 -0.120 0.000 2.069 123 F HA -0.161 4.353 4.527 -0.022 0.000 0.298 123 F C 2.441 178.147 175.800 -0.157 0.000 1.113 123 F CA 2.013 60.001 58.000 -0.021 0.000 1.214 123 F CB -0.416 38.494 39.000 -0.149 0.000 0.978 123 F HN 0.207 nan 8.300 nan 0.000 0.474 124 E N -0.434 119.575 120.200 -0.318 0.000 2.153 124 E HA -0.267 4.070 4.350 -0.021 0.000 0.194 124 E C 2.187 178.623 176.600 -0.273 0.000 0.988 124 E CA 1.388 57.574 56.400 -0.357 0.000 0.811 124 E CB -0.166 29.191 29.700 -0.572 0.000 0.746 124 E HN 0.632 nan 8.360 nan 0.000 0.466 125 Q N -0.221 119.433 119.800 -0.243 0.000 2.020 125 Q HA -0.118 4.209 4.340 -0.021 0.000 0.198 125 Q C 2.357 178.204 176.000 -0.254 0.000 0.974 125 Q CA 1.548 57.231 55.803 -0.199 0.000 0.829 125 Q CB 0.146 28.792 28.738 -0.153 0.000 0.894 125 Q HN 0.193 nan 8.270 nan 0.000 0.433 126 V N 0.254 119.975 119.914 -0.320 0.000 2.255 126 V HA -0.268 3.839 4.120 -0.021 0.000 0.247 126 V C 2.247 178.034 176.094 -0.512 0.000 1.051 126 V CA 1.676 63.689 62.300 -0.478 0.000 1.018 126 V CB -0.561 30.782 31.823 -0.800 0.000 0.641 126 V HN 0.212 nan 8.190 nan 0.000 0.445 127 V N 0.269 119.857 119.914 -0.543 0.000 2.407 127 V HA -0.270 3.837 4.120 -0.021 0.000 0.248 127 V C 2.060 177.964 176.094 -0.316 0.000 1.055 127 V CA 2.372 64.362 62.300 -0.516 0.000 1.049 127 V CB -1.040 30.335 31.823 -0.747 0.000 0.662 127 V HN 0.620 nan 8.190 nan 0.000 0.455 128 N N -0.300 118.268 118.700 -0.221 0.000 2.244 128 N HA -0.195 4.532 4.740 -0.021 0.000 0.183 128 N C 1.915 177.369 175.510 -0.094 0.000 1.016 128 N CA 1.017 54.028 53.050 -0.065 0.000 0.866 128 N CB -0.019 38.432 38.487 -0.060 0.000 0.980 128 N HN 0.436 nan 8.380 nan 0.000 0.430 129 E N 1.391 121.484 120.200 -0.180 0.000 2.046 129 E HA -0.111 4.227 4.350 -0.021 0.000 0.190 129 E C 1.807 178.271 176.600 -0.226 0.000 0.982 129 E CA 0.597 56.890 56.400 -0.178 0.000 0.800 129 E CB -0.392 29.189 29.700 -0.198 0.000 0.756 129 E HN 0.204 nan 8.360 nan 0.000 0.449 130 L N -0.373 120.630 121.223 -0.366 0.000 2.081 130 L HA -0.109 4.218 4.340 -0.021 0.000 0.212 130 L C 1.337 177.853 176.870 -0.589 0.000 1.080 130 L CA 1.782 56.294 54.840 -0.547 0.000 0.754 130 L CB -0.372 41.190 42.059 -0.830 0.000 0.893 130 L HN 0.157 nan 8.230 nan 0.000 0.433 131 F N -1.579 118.280 119.950 -0.152 0.000 2.653 131 F HA 0.302 4.816 4.527 -0.021 0.000 0.304 131 F C 2.161 177.896 175.800 -0.109 0.000 1.092 131 F CA -0.093 57.826 58.000 -0.136 0.000 1.279 131 F CB -0.487 38.452 39.000 -0.102 0.000 1.044 131 F HN -0.027 nan 8.300 nan 0.000 0.564 132 R N 1.320 121.837 120.500 0.027 0.000 2.080 132 R HA -0.165 4.162 4.340 -0.021 0.000 0.236 132 R C 0.664 176.961 176.300 -0.004 0.000 1.137 132 R CA 2.144 58.244 56.100 -0.001 0.000 0.943 132 R CB -0.371 29.907 30.300 -0.038 0.000 0.846 132 R HN 0.250 nan 8.270 nan 0.000 0.431 133 D N -0.601 119.789 120.400 -0.017 0.000 2.894 133 D HA 0.231 4.859 4.640 -0.021 0.000 0.248 133 D C 0.035 176.329 176.300 -0.010 0.000 1.291 133 D CA 0.400 54.392 54.000 -0.014 0.000 0.840 133 D CB 0.290 41.077 40.800 -0.023 0.000 1.044 133 D HN 0.462 nan 8.370 nan 0.000 0.484 134 G N -1.101 107.697 108.800 -0.002 0.000 2.459 134 G HA2 0.127 4.074 3.960 -0.021 0.000 0.685 134 G HA3 0.127 4.074 3.960 -0.021 0.000 0.685 134 G C -1.363 173.501 174.900 -0.059 0.000 1.303 134 G CA -0.581 44.503 45.100 -0.028 0.000 0.907 134 G HN 0.289 nan 8.290 nan 0.000 0.632 135 V N 1.069 120.826 119.914 -0.263 0.000 2.769 135 V HA 0.942 5.049 4.120 -0.021 0.000 0.312 135 V C 0.006 175.590 176.094 -0.850 0.000 1.061 135 V CA -0.232 61.703 62.300 -0.608 0.000 0.931 135 V CB 2.088 33.168 31.823 -1.238 0.000 1.010 135 V HN 1.794 nan 8.190 nan 0.000 0.433 136 N N 0.431 118.632 118.700 -0.832 0.000 3.043 136 N HA 0.247 4.974 4.740 -0.021 0.000 0.243 136 N C -0.226 175.045 175.510 -0.399 0.000 1.347 136 N CA -0.927 51.770 53.050 -0.587 0.000 0.896 136 N CB 0.565 39.012 38.487 -0.067 0.000 1.501 136 N HN 0.456 nan 8.380 nan 0.000 0.504 137 W N 0.376 121.736 121.300 0.100 0.000 2.304 137 W HA -0.053 4.594 4.660 -0.021 0.000 0.315 137 W C 2.317 178.915 176.519 0.132 0.000 1.233 137 W CA 1.347 58.817 57.345 0.210 0.000 1.261 137 W CB -0.478 29.295 29.460 0.523 0.000 1.150 137 W HN 0.818 nan 8.180 nan 0.000 0.494 138 G N 0.232 109.274 108.800 0.403 0.000 2.442 138 G HA2 -0.261 3.686 3.960 -0.021 0.000 0.219 138 G HA3 -0.261 3.686 3.960 -0.021 0.000 0.219 138 G C 1.493 176.484 174.900 0.151 0.000 1.141 138 G CA 1.061 46.335 45.100 0.290 0.000 0.763 138 G HN 0.242 nan 8.290 nan 0.000 0.554 139 R N -0.425 120.132 120.500 0.096 0.000 2.119 139 R HA 0.207 4.534 4.340 -0.021 0.000 0.222 139 R C 2.531 178.906 176.300 0.124 0.000 1.088 139 R CA 0.508 56.608 56.100 -0.002 0.000 0.984 139 R CB -0.255 29.990 30.300 -0.092 0.000 0.884 139 R HN 0.364 nan 8.270 nan 0.000 0.447 140 I N 0.364 121.083 120.570 0.248 0.000 2.226 140 I HA -0.251 3.906 4.170 -0.021 0.000 0.245 140 I C 2.103 178.518 176.117 0.496 0.000 1.100 140 I CA 1.116 62.665 61.300 0.415 0.000 1.374 140 I CB -0.106 38.077 38.000 0.304 0.000 1.057 140 I HN -0.031 nan 8.210 nan 0.000 0.413 141 V N 0.941 121.012 119.914 0.262 0.000 2.407 141 V HA -0.278 3.829 4.120 -0.021 0.000 0.248 141 V C 2.681 178.640 176.094 -0.225 0.000 1.055 141 V CA 1.865 64.222 62.300 0.095 0.000 1.049 141 V CB -0.970 30.845 31.823 -0.013 0.000 0.662 141 V HN 0.488 nan 8.190 nan 0.000 0.455 142 A N -0.165 122.401 122.820 -0.424 0.000 1.902 142 A HA -0.245 4.062 4.320 -0.021 0.000 0.217 142 A C 2.096 179.598 177.584 -0.136 0.000 1.181 142 A CA 2.022 53.671 52.037 -0.647 0.000 0.623 142 A CB -0.727 18.103 19.000 -0.284 0.000 0.818 142 A HN 0.528 nan 8.150 nan 0.000 0.443 143 F N -0.101 119.791 119.950 -0.096 0.000 2.043 143 F HA -0.236 4.278 4.527 -0.022 0.000 0.297 143 F C 1.958 177.782 175.800 0.041 0.000 1.121 143 F CA 2.090 60.091 58.000 0.002 0.000 1.199 143 F CB -0.686 38.407 39.000 0.153 0.000 0.968 143 F HN 0.216 nan 8.300 nan 0.000 0.478 144 F N 0.596 120.571 119.950 0.042 0.000 2.095 144 F HA -0.243 4.272 4.527 -0.021 0.000 0.298 144 F C 2.762 178.489 175.800 -0.122 0.000 1.104 144 F CA 1.926 59.871 58.000 -0.091 0.000 1.232 144 F CB -1.215 37.808 39.000 0.037 0.000 0.987 144 F HN -0.062 nan 8.300 nan 0.000 0.475 145 S N -0.175 115.573 115.700 0.080 0.000 2.382 145 S HA -0.215 4.242 4.470 -0.021 0.000 0.228 145 S C 1.829 176.459 174.600 0.050 0.000 1.027 145 S CA 1.246 59.484 58.200 0.064 0.000 0.991 145 S CB -0.714 62.553 63.200 0.111 0.000 0.823 145 S HN 0.390 nan 8.310 nan 0.000 0.469 146 F N 2.681 122.561 119.950 -0.118 0.000 2.134 146 F HA 0.020 4.534 4.527 -0.022 0.000 0.299 146 F C 2.254 177.998 175.800 -0.095 0.000 1.097 146 F CA 1.223 59.150 58.000 -0.122 0.000 1.264 146 F CB -1.150 37.746 39.000 -0.173 0.000 1.001 146 F HN 0.187 nan 8.300 nan 0.000 0.479 147 G N -0.316 108.261 108.800 -0.372 0.000 2.418 147 G HA2 -0.205 3.742 3.960 -0.021 0.000 0.217 147 G HA3 -0.205 3.742 3.960 -0.021 0.000 0.217 147 G C 1.941 176.688 174.900 -0.255 0.000 1.158 147 G CA 0.696 45.570 45.100 -0.376 0.000 0.771 147 G HN 0.644 nan 8.290 nan 0.000 0.545 148 G N 0.861 109.574 108.800 -0.145 0.000 2.408 148 G HA2 0.095 4.042 3.960 -0.021 0.000 0.217 148 G HA3 0.095 4.042 3.960 -0.021 0.000 0.217 148 G C 1.956 176.802 174.900 -0.089 0.000 1.150 148 G CA 1.410 46.463 45.100 -0.079 0.000 0.776 148 G HN 0.639 nan 8.290 nan 0.000 0.542 149 A N -0.061 122.699 122.820 -0.101 0.000 2.016 149 A HA 0.261 4.569 4.320 -0.021 0.000 0.217 149 A C 2.253 179.770 177.584 -0.111 0.000 1.162 149 A CA 0.919 52.912 52.037 -0.073 0.000 0.662 149 A CB -0.244 18.738 19.000 -0.030 0.000 0.812 149 A HN 0.299 nan 8.150 nan 0.000 0.450 150 L N -0.356 120.730 121.223 -0.229 0.000 2.046 150 L HA -0.155 4.173 4.340 -0.021 0.000 0.208 150 L C 2.543 179.336 176.870 -0.127 0.000 1.077 150 L CA 1.690 56.400 54.840 -0.216 0.000 0.747 150 L CB -0.829 41.006 42.059 -0.373 0.000 0.896 150 L HN 0.509 nan 8.230 nan 0.000 0.432 151 C N -2.260 116.958 119.300 -0.136 0.000 2.453 151 C HA -0.107 4.340 4.460 -0.021 0.000 0.277 151 C C 2.728 177.675 174.990 -0.072 0.000 1.262 151 C CA 0.674 59.628 59.018 -0.107 0.000 1.718 151 C CB -0.725 26.947 27.740 -0.113 0.000 2.031 151 C HN 0.390 nan 8.230 nan 0.000 0.480 152 V N 0.791 120.670 119.914 -0.059 0.000 2.295 152 V HA -0.206 3.901 4.120 -0.021 0.000 0.246 152 V C 2.681 178.760 176.094 -0.025 0.000 1.049 152 V CA 1.913 64.192 62.300 -0.036 0.000 1.024 152 V CB -0.684 31.125 31.823 -0.024 0.000 0.648 152 V HN 0.518 nan 8.190 nan 0.000 0.447 153 E N 0.355 120.540 120.200 -0.024 0.000 2.038 153 E HA -0.189 4.148 4.350 -0.021 0.000 0.195 153 E C 2.500 179.097 176.600 -0.006 0.000 1.000 153 E CA 1.798 58.194 56.400 -0.006 0.000 0.803 153 E CB -0.317 29.384 29.700 0.001 0.000 0.750 153 E HN 0.600 nan 8.360 nan 0.000 0.448 154 S N 0.260 115.948 115.700 -0.020 0.000 2.359 154 S HA -0.173 4.285 4.470 -0.021 0.000 0.223 154 S C 2.216 176.804 174.600 -0.019 0.000 1.039 154 S CA 1.548 59.737 58.200 -0.018 0.000 1.042 154 S CB -0.437 62.738 63.200 -0.041 0.000 0.915 154 S HN 0.099 nan 8.310 nan 0.000 0.439 155 V N 2.350 122.247 119.914 -0.028 0.000 2.343 155 V HA -0.180 3.927 4.120 -0.021 0.000 0.247 155 V C 2.200 178.286 176.094 -0.013 0.000 1.051 155 V CA 1.749 64.034 62.300 -0.025 0.000 1.036 155 V CB -0.746 31.058 31.823 -0.031 0.000 0.654 155 V HN 0.390 nan 8.190 nan 0.000 0.451 156 D N 0.327 120.721 120.400 -0.009 0.000 2.116 156 D HA -0.160 4.468 4.640 -0.021 0.000 0.193 156 D C 1.861 178.164 176.300 0.004 0.000 0.998 156 D CA 1.222 55.222 54.000 -0.000 0.000 0.836 156 D CB -0.167 40.637 40.800 0.005 0.000 0.951 156 D HN 0.311 nan 8.370 nan 0.000 0.449 157 K N 1.024 121.428 120.400 0.007 0.000 2.522 157 K HA 0.040 4.347 4.320 -0.021 0.000 0.194 157 K C -0.049 176.556 176.600 0.008 0.000 1.026 157 K CA -0.027 56.267 56.287 0.012 0.000 1.119 157 K CB -0.100 32.414 32.500 0.022 0.000 0.856 157 K HN 0.315 nan 8.250 nan 0.000 0.513 158 E N 0.044 120.244 120.200 0.000 0.000 2.416 158 E HA -0.209 4.128 4.350 -0.021 0.000 0.249 158 E C -0.307 176.290 176.600 -0.005 0.000 1.124 158 E CA 0.455 56.853 56.400 -0.004 0.000 0.732 158 E CB -1.643 28.056 29.700 -0.001 0.000 1.286 158 E HN 0.306 nan 8.360 nan 0.000 0.394 159 M N 0.451 120.047 119.600 -0.007 0.000 2.876 159 M HA 0.033 4.500 4.480 -0.021 0.000 0.367 159 M C 1.596 177.879 176.300 -0.027 0.000 1.242 159 M CA -0.339 54.956 55.300 -0.008 0.000 0.889 159 M CB 0.685 33.289 32.600 0.007 0.000 1.353 159 M HN 0.082 nan 8.290 nan 0.000 0.511 160 Q N 0.390 120.170 119.800 -0.034 0.000 2.242 160 Q HA -0.164 4.163 4.340 -0.021 0.000 0.211 160 Q C 1.731 177.690 176.000 -0.069 0.000 0.992 160 Q CA 2.050 57.822 55.803 -0.051 0.000 0.889 160 Q CB -1.524 27.187 28.738 -0.045 0.000 0.913 160 Q HN 0.510 nan 8.270 nan 0.000 0.422 161 V N 0.692 120.570 119.914 -0.059 0.000 2.660 161 V HA -0.216 3.891 4.120 -0.021 0.000 0.257 161 V C 2.154 178.178 176.094 -0.116 0.000 1.088 161 V CA 1.421 63.676 62.300 -0.074 0.000 1.106 161 V CB -0.385 31.409 31.823 -0.048 0.000 0.686 161 V HN 0.392 nan 8.190 nan 0.000 0.481 162 L N -1.048 120.105 121.223 -0.117 0.000 2.240 162 L HA -0.038 4.289 4.340 -0.021 0.000 0.211 162 L C 2.438 179.143 176.870 -0.275 0.000 1.106 162 L CA 0.897 55.623 54.840 -0.189 0.000 0.793 162 L CB -0.396 41.602 42.059 -0.102 0.000 0.927 162 L HN 0.251 nan 8.230 nan 0.000 0.446 163 V N -0.645 119.152 119.914 -0.196 0.000 2.278 163 V HA -0.377 3.730 4.120 -0.021 0.000 0.251 163 V C 2.686 178.629 176.094 -0.252 0.000 1.062 163 V CA 2.299 64.480 62.300 -0.198 0.000 1.038 163 V CB -0.774 30.968 31.823 -0.134 0.000 0.646 163 V HN 0.524 nan 8.190 nan 0.000 0.447 164 S N -0.576 114.981 115.700 -0.238 0.000 2.402 164 S HA -0.176 4.281 4.470 -0.021 0.000 0.229 164 S C 2.128 176.494 174.600 -0.390 0.000 1.021 164 S CA 1.444 59.495 58.200 -0.248 0.000 0.974 164 S CB -0.216 62.872 63.200 -0.186 0.000 0.800 164 S HN 0.620 nan 8.310 nan 0.000 0.484 165 R N 0.171 120.337 120.500 -0.558 0.000 2.075 165 R HA 0.171 4.498 4.340 -0.021 0.000 0.226 165 R C 2.302 177.678 176.300 -1.539 0.000 1.114 165 R CA 1.400 56.902 56.100 -0.997 0.000 0.972 165 R CB -0.459 29.212 30.300 -1.047 0.000 0.869 165 R HN 0.441 nan 8.270 nan 0.000 0.437 166 I N 1.169 121.043 120.570 -1.160 0.000 2.179 166 I HA -0.283 3.875 4.170 -0.021 0.000 0.242 166 I C 2.689 178.490 176.117 -0.527 0.000 1.088 166 I CA 1.300 62.109 61.300 -0.818 0.000 1.357 166 I CB -0.497 37.245 38.000 -0.429 0.000 1.051 166 I HN 0.181 nan 8.210 nan 0.000 0.409 167 A N 0.875 123.457 122.820 -0.396 0.000 1.892 167 A HA -0.274 4.033 4.320 -0.021 0.000 0.218 167 A C 2.532 180.010 177.584 -0.177 0.000 1.188 167 A CA 2.332 54.234 52.037 -0.225 0.000 0.631 167 A CB -0.975 17.919 19.000 -0.176 0.000 0.822 167 A HN 0.467 nan 8.150 nan 0.000 0.447 168 A N -1.502 121.155 122.820 -0.272 0.000 1.930 168 A HA -0.105 4.202 4.320 -0.021 0.000 0.217 168 A C 1.985 179.580 177.584 0.018 0.000 1.175 168 A CA 1.398 53.350 52.037 -0.143 0.000 0.627 168 A CB -0.763 18.122 19.000 -0.192 0.000 0.815 168 A HN 0.761 nan 8.150 nan 0.000 0.443 169 W N -0.285 120.937 121.300 -0.129 0.000 2.363 169 W HA -0.063 4.584 4.660 -0.021 0.000 0.296 169 W C 2.278 178.850 176.519 0.088 0.000 1.212 169 W CA 0.936 58.216 57.345 -0.108 0.000 1.260 169 W CB -1.129 28.006 29.460 -0.542 0.000 1.131 169 W HN 0.325 nan 8.180 nan 0.000 0.530 170 M N -0.022 119.715 119.600 0.228 0.000 2.200 170 M HA -0.072 4.395 4.480 -0.021 0.000 0.265 170 M C 2.417 179.008 176.300 0.484 0.000 1.066 170 M CA 1.858 57.451 55.300 0.488 0.000 1.127 170 M CB -0.759 31.887 32.600 0.077 0.000 1.379 170 M HN -0.094 nan 8.290 nan 0.000 0.420 171 A N 0.100 123.080 122.820 0.266 0.000 1.877 171 A HA -0.151 4.157 4.320 -0.021 0.000 0.216 171 A C 2.222 179.938 177.584 0.220 0.000 1.186 171 A CA 2.288 54.453 52.037 0.213 0.000 0.620 171 A CB -1.187 17.887 19.000 0.123 0.000 0.822 171 A HN 0.425 nan 8.150 nan 0.000 0.443 172 T N -1.700 112.997 114.554 0.239 0.000 2.708 172 T HA -0.166 4.171 4.350 -0.021 0.000 0.266 172 T C 1.817 176.636 174.700 0.198 0.000 1.037 172 T CA 1.724 63.942 62.100 0.197 0.000 1.146 172 T CB -0.440 68.570 68.868 0.236 0.000 0.865 172 T HN 0.526 nan 8.240 nan 0.000 0.435 173 Y N 1.244 121.711 120.300 0.278 0.000 2.145 173 Y HA -0.104 4.433 4.550 -0.022 0.000 0.286 173 Y C 2.152 178.076 175.900 0.039 0.000 1.145 173 Y CA 0.945 59.201 58.100 0.260 0.000 1.148 173 Y CB -0.485 38.242 38.460 0.446 0.000 0.981 173 Y HN 0.074 nan 8.280 nan 0.000 0.507 174 L N 0.730 122.092 121.223 0.231 0.000 2.083 174 L HA -0.229 4.098 4.340 -0.021 0.000 0.209 174 L C 1.868 178.747 176.870 0.015 0.000 1.083 174 L CA 1.890 56.772 54.840 0.070 0.000 0.752 174 L CB -0.901 41.291 42.059 0.221 0.000 0.899 174 L HN 0.241 nan 8.230 nan 0.000 0.433 175 N N -0.595 118.124 118.700 0.031 0.000 2.250 175 N HA -0.112 4.615 4.740 -0.021 0.000 0.181 175 N C 1.241 176.669 175.510 -0.137 0.000 1.017 175 N CA 1.269 54.312 53.050 -0.011 0.000 0.866 175 N CB -0.091 38.413 38.487 0.028 0.000 0.985 175 N HN 0.396 nan 8.380 nan 0.000 0.429 176 D N -0.566 119.671 120.400 -0.272 0.000 2.271 176 D HA 0.003 4.631 4.640 -0.021 0.000 0.206 176 D C 1.078 176.877 176.300 -0.835 0.000 0.967 176 D CA 0.949 54.623 54.000 -0.544 0.000 0.867 176 D CB 0.142 40.525 40.800 -0.694 0.000 0.960 176 D HN 0.407 nan 8.370 nan 0.000 0.509 177 H N -1.179 117.634 119.070 -0.428 0.000 3.440 177 H HA 0.292 4.835 4.556 -0.021 0.000 0.259 177 H C 1.672 176.742 175.328 -0.430 0.000 1.120 177 H CA 0.055 55.797 56.048 -0.510 0.000 1.191 177 H CB 1.312 30.532 29.762 -0.903 0.000 1.537 177 H HN 0.052 nan 8.280 nan 0.000 0.547 178 L N 0.094 121.147 121.223 -0.283 0.000 2.537 178 L HA 0.094 4.421 4.340 -0.021 0.000 0.224 178 L C 2.353 179.174 176.870 -0.081 0.000 1.065 178 L CA 0.257 54.944 54.840 -0.255 0.000 0.860 178 L CB 0.390 42.237 42.059 -0.354 0.000 1.086 178 L HN -0.014 nan 8.230 nan 0.000 0.482 179 E N 1.561 121.724 120.200 -0.061 0.000 2.070 179 E HA -0.195 4.142 4.350 -0.021 0.000 0.197 179 E C -0.690 175.896 176.600 -0.024 0.000 1.004 179 E CA 1.974 58.367 56.400 -0.012 0.000 0.805 179 E CB -0.981 28.718 29.700 -0.002 0.000 0.744 179 E HN 0.232 nan 8.360 nan 0.000 0.451 180 P HA -0.135 nan 4.420 nan 0.000 0.215 180 P C 0.851 178.124 177.300 -0.045 0.000 1.157 180 P CA 1.578 64.656 63.100 -0.036 0.000 0.868 180 P CB -0.330 31.353 31.700 -0.029 0.000 0.788 181 W N 0.363 121.548 121.300 -0.191 0.000 2.354 181 W HA -0.171 4.476 4.660 -0.021 0.000 0.315 181 W C 2.083 178.431 176.519 -0.285 0.000 1.206 181 W CA 1.438 58.641 57.345 -0.237 0.000 1.290 181 W CB -0.881 28.398 29.460 -0.301 0.000 1.152 181 W HN -0.222 nan 8.180 nan 0.000 0.489 182 I N 0.309 120.861 120.570 -0.029 0.000 2.118 182 I HA -0.395 3.762 4.170 -0.021 0.000 0.241 182 I C 2.512 178.474 176.117 -0.259 0.000 1.070 182 I CA 1.901 63.065 61.300 -0.227 0.000 1.327 182 I CB -0.822 37.074 38.000 -0.173 0.000 1.034 182 I HN 0.078 nan 8.210 nan 0.000 0.405 183 Q N 0.683 120.388 119.800 -0.158 0.000 2.084 183 Q HA -0.245 4.082 4.340 -0.021 0.000 0.202 183 Q C 2.008 177.908 176.000 -0.168 0.000 0.978 183 Q CA 1.678 57.417 55.803 -0.107 0.000 0.844 183 Q CB -0.209 28.495 28.738 -0.056 0.000 0.898 183 Q HN 0.443 nan 8.270 nan 0.000 0.426 184 E N -0.804 119.244 120.200 -0.254 0.000 2.418 184 E HA -0.081 4.257 4.350 -0.021 0.000 0.197 184 E C 0.381 176.737 176.600 -0.407 0.000 1.026 184 E CA 0.363 56.593 56.400 -0.283 0.000 0.862 184 E CB 0.146 29.679 29.700 -0.278 0.000 0.799 184 E HN 0.292 nan 8.360 nan 0.000 0.518 185 N N -0.680 117.669 118.700 -0.585 0.000 2.275 185 N HA 0.081 4.808 4.740 -0.021 0.000 0.236 185 N C 0.279 175.673 175.510 -0.193 0.000 1.154 185 N CA 0.653 53.322 53.050 -0.634 0.000 0.866 185 N CB 1.535 39.069 38.487 -1.587 0.000 1.093 185 N HN 0.283 nan 8.380 nan 0.000 0.515 186 G N 0.175 108.922 108.800 -0.090 0.000 2.184 186 G HA2 -0.162 3.785 3.960 -0.021 0.000 0.206 186 G HA3 -0.162 3.785 3.960 -0.021 0.000 0.206 186 G C 0.479 175.438 174.900 0.098 0.000 0.995 186 G CA 0.087 45.212 45.100 0.043 0.000 0.651 186 G HN 0.673 nan 8.290 nan 0.000 0.511 187 G N -1.525 107.326 108.800 0.085 0.000 2.888 187 G HA2 -0.161 3.787 3.960 -0.021 0.000 0.441 187 G HA3 -0.161 3.787 3.960 -0.021 0.000 0.441 187 G C 0.742 175.745 174.900 0.172 0.000 1.461 187 G CA 0.489 45.649 45.100 0.101 0.000 0.897 187 G HN 1.015 nan 8.290 nan 0.000 0.547 188 W N -0.320 121.131 121.300 0.252 0.000 2.341 188 W HA -0.050 4.596 4.660 -0.023 0.000 0.283 188 W C 2.432 179.019 176.519 0.113 0.000 1.215 188 W CA 1.107 58.550 57.345 0.164 0.000 1.211 188 W CB 0.022 29.559 29.460 0.129 0.000 1.131 188 W HN 0.635 nan 8.180 nan 0.000 0.552 189 D N -0.853 119.724 120.400 0.296 0.000 2.178 189 D HA -0.134 4.493 4.640 -0.021 0.000 0.201 189 D C 1.887 178.256 176.300 0.115 0.000 0.980 189 D CA 1.861 55.973 54.000 0.187 0.000 0.842 189 D CB -0.546 40.337 40.800 0.139 0.000 0.948 189 D HN 0.187 nan 8.370 nan 0.000 0.472 190 T N 0.757 115.371 114.554 0.100 0.000 2.812 190 T HA -0.115 4.223 4.350 -0.021 0.000 0.264 190 T C 1.690 176.338 174.700 -0.087 0.000 1.042 190 T CA 0.329 62.456 62.100 0.046 0.000 1.140 190 T CB -0.426 68.525 68.868 0.137 0.000 0.870 190 T HN 0.096 nan 8.240 nan 0.000 0.445 191 F N 2.476 122.174 119.950 -0.420 0.000 2.091 191 F HA -0.180 4.334 4.527 -0.023 0.000 0.299 191 F C 2.210 177.933 175.800 -0.128 0.000 1.103 191 F CA 0.926 58.535 58.000 -0.652 0.000 1.228 191 F CB -0.777 37.747 39.000 -0.793 0.000 0.984 191 F HN -0.089 nan 8.300 nan 0.000 0.477 192 V N 0.579 120.493 119.914 -0.000 0.000 2.282 192 V HA -0.349 3.758 4.120 -0.021 0.000 0.249 192 V C 2.315 178.336 176.094 -0.122 0.000 1.057 192 V CA 2.437 64.711 62.300 -0.044 0.000 1.032 192 V CB -0.835 31.035 31.823 0.078 0.000 0.645 192 V HN 0.381 nan 8.190 nan 0.000 0.447 193 E N -0.146 120.002 120.200 -0.088 0.000 2.085 193 E HA -0.204 4.133 4.350 -0.021 0.000 0.194 193 E C 2.183 178.685 176.600 -0.164 0.000 0.994 193 E CA 1.372 57.718 56.400 -0.091 0.000 0.801 193 E CB -0.207 29.465 29.700 -0.048 0.000 0.743 193 E HN 0.529 nan 8.360 nan 0.000 0.453 194 L N -0.896 120.183 121.223 -0.241 0.000 2.109 194 L HA -0.128 4.199 4.340 -0.021 0.000 0.207 194 L C 1.465 177.949 176.870 -0.642 0.000 1.086 194 L CA 0.995 55.601 54.840 -0.391 0.000 0.760 194 L CB -0.031 41.809 42.059 -0.365 0.000 0.910 194 L HN 0.179 nan 8.230 nan 0.000 0.437 195 Y N -0.857 119.134 120.300 -0.515 0.000 2.500 195 Y HA 0.327 4.863 4.550 -0.022 0.000 0.246 195 Y C 1.573 177.289 175.900 -0.308 0.000 1.146 195 Y CA -0.622 57.206 58.100 -0.454 0.000 1.230 195 Y CB -0.109 37.898 38.460 -0.755 0.000 1.214 195 Y HN -0.031 nan 8.280 nan 0.000 0.526 196 G N 0.318 109.022 108.800 -0.159 0.000 2.690 196 G HA2 0.068 4.015 3.960 -0.021 0.000 0.239 196 G HA3 0.068 4.015 3.960 -0.021 0.000 0.239 196 G C 0.007 174.873 174.900 -0.057 0.000 1.233 196 G CA -0.180 44.872 45.100 -0.080 0.000 0.847 196 G HN 0.550 nan 8.290 nan 0.000 0.588 197 N N -0.240 118.440 118.700 -0.034 0.000 2.669 197 N HA -0.196 4.532 4.740 -0.021 0.000 0.266 197 N C -0.358 175.135 175.510 -0.029 0.000 1.024 197 N CA 1.296 54.326 53.050 -0.034 0.000 0.766 197 N CB -0.869 37.591 38.487 -0.045 0.000 0.898 197 N HN 0.599 nan 8.380 nan 0.000 0.548 198 N N 0.000 118.695 118.700 -0.008 0.000 1.763 198 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 198 N CA 0.000 53.053 53.050 0.006 0.000 0.885 198 N CB 0.000 38.502 38.487 0.025 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667