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 3pl7_1_A DATA FIRST_RESID 3 DATA SEQUENCE QSNRELVVDF LSYKLSQKGY SWSQFSXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE SEAVKQALRE AGDEFELRYR DATA SEQUENCE RAFSDLTSQL HITPGTAYQS FEQVVNELFR DGVNWGRIVA FFSFGGALCV DATA SEQUENCE ESVDKEMQVL VSRIAAWMAT YLNDHLEPWI QENGGWDTFV ELYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.019 176.000 0.032 0.000 1.003 3 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 3 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 4 S N 0.587 116.303 115.700 0.027 0.000 2.522 4 S HA 0.019 4.493 4.470 0.007 0.000 0.227 4 S C 1.292 175.888 174.600 -0.006 0.000 0.986 4 S CA 0.906 59.106 58.200 -0.001 0.000 0.929 4 S CB -0.086 63.109 63.200 -0.008 0.000 0.769 4 S HN 0.192 nan 8.310 nan 0.000 0.529 5 N N 2.304 121.032 118.700 0.046 0.000 2.188 5 N HA -0.019 4.726 4.740 0.007 0.000 0.184 5 N C 1.771 177.337 175.510 0.095 0.000 1.018 5 N CA 0.947 54.052 53.050 0.091 0.000 0.858 5 N CB -0.517 38.063 38.487 0.155 0.000 0.989 5 N HN 0.554 nan 8.380 nan 0.000 0.426 6 R N 1.518 122.061 120.500 0.073 0.000 2.096 6 R HA -0.072 4.272 4.340 0.007 0.000 0.235 6 R C 1.290 177.602 176.300 0.021 0.000 1.127 6 R CA 1.181 57.320 56.100 0.066 0.000 0.968 6 R CB 0.081 30.417 30.300 0.060 0.000 0.861 6 R HN 0.345 nan 8.270 nan 0.000 0.440 7 E N 0.778 120.973 120.200 -0.009 0.000 2.107 7 E HA -0.186 4.168 4.350 0.007 0.000 0.191 7 E C 2.249 178.799 176.600 -0.082 0.000 0.982 7 E CA 0.608 56.974 56.400 -0.056 0.000 0.809 7 E CB -0.276 29.392 29.700 -0.053 0.000 0.756 7 E HN 0.366 nan 8.360 nan 0.000 0.459 8 L N 1.205 122.382 121.223 -0.078 0.000 1.990 8 L HA -0.220 4.124 4.340 0.007 0.000 0.213 8 L C 2.572 179.462 176.870 0.033 0.000 1.072 8 L CA 1.254 56.027 54.840 -0.112 0.000 0.755 8 L CB -0.303 41.637 42.059 -0.198 0.000 0.889 8 L HN 0.021 nan 8.230 nan 0.000 0.432 9 V N -0.661 119.346 119.914 0.156 0.000 2.287 9 V HA -0.299 3.825 4.120 0.007 0.000 0.248 9 V C 2.389 178.513 176.094 0.049 0.000 1.053 9 V CA 1.794 64.234 62.300 0.233 0.000 1.027 9 V CB -0.282 31.646 31.823 0.177 0.000 0.646 9 V HN 0.293 nan 8.190 nan 0.000 0.447 10 V N 0.186 120.010 119.914 -0.150 0.000 2.427 10 V HA -0.252 3.872 4.120 0.007 0.000 0.248 10 V C 2.359 178.178 176.094 -0.457 0.000 1.051 10 V CA 2.192 64.161 62.300 -0.551 0.000 1.048 10 V CB -0.668 30.771 31.823 -0.641 0.000 0.666 10 V HN 0.685 nan 8.190 nan 0.000 0.456 11 D N -0.244 120.027 120.400 -0.215 0.000 2.084 11 D HA -0.229 4.415 4.640 0.007 0.000 0.194 11 D C 2.115 178.403 176.300 -0.021 0.000 0.990 11 D CA 1.499 55.415 54.000 -0.140 0.000 0.826 11 D CB -0.013 40.717 40.800 -0.117 0.000 0.971 11 D HN 0.400 nan 8.370 nan 0.000 0.453 12 F N 1.336 121.241 119.950 -0.075 0.000 2.102 12 F HA -0.114 4.415 4.527 0.005 0.000 0.298 12 F C 2.385 178.254 175.800 0.116 0.000 1.105 12 F CA 1.103 59.126 58.000 0.038 0.000 1.239 12 F CB -0.259 38.775 39.000 0.058 0.000 0.991 12 F HN -0.068 nan 8.300 nan 0.000 0.474 13 L N -0.987 120.388 121.223 0.253 0.000 2.046 13 L HA -0.223 4.121 4.340 0.007 0.000 0.208 13 L C 2.572 179.512 176.870 0.117 0.000 1.077 13 L CA 1.305 56.257 54.840 0.186 0.000 0.747 13 L CB -0.974 41.199 42.059 0.189 0.000 0.896 13 L HN 0.081 nan 8.230 nan 0.000 0.432 14 S N -0.929 114.773 115.700 0.004 0.000 2.359 14 S HA -0.252 4.223 4.470 0.007 0.000 0.224 14 S C 1.891 176.555 174.600 0.106 0.000 1.035 14 S CA 1.470 59.720 58.200 0.083 0.000 1.018 14 S CB -0.417 62.742 63.200 -0.068 0.000 0.876 14 S HN 0.400 nan 8.310 nan 0.000 0.448 15 Y N 2.539 122.777 120.300 -0.103 0.000 2.128 15 Y HA -0.156 4.400 4.550 0.010 0.000 0.284 15 Y C 2.084 177.899 175.900 -0.141 0.000 1.154 15 Y CA 1.553 59.568 58.100 -0.142 0.000 1.149 15 Y CB -0.255 38.062 38.460 -0.238 0.000 0.976 15 Y HN 0.016 nan 8.280 nan 0.000 0.505 16 K N 0.252 120.493 120.400 -0.265 0.000 2.097 16 K HA -0.086 4.238 4.320 0.007 0.000 0.205 16 K C 2.286 178.820 176.600 -0.110 0.000 1.050 16 K CA 1.277 57.395 56.287 -0.281 0.000 0.938 16 K CB -0.807 31.590 32.500 -0.171 0.000 0.718 16 K HN 0.413 nan 8.250 nan 0.000 0.442 17 L N 1.316 122.553 121.223 0.023 0.000 2.056 17 L HA -0.166 4.178 4.340 0.007 0.000 0.207 17 L C 2.601 179.527 176.870 0.093 0.000 1.078 17 L CA 1.492 56.420 54.840 0.146 0.000 0.749 17 L CB -0.579 41.638 42.059 0.263 0.000 0.901 17 L HN 0.216 nan 8.230 nan 0.000 0.433 18 S N -0.602 115.122 115.700 0.040 0.000 2.399 18 S HA -0.262 4.213 4.470 0.007 0.000 0.231 18 S C 1.830 176.366 174.600 -0.107 0.000 1.022 18 S CA 1.137 59.338 58.200 0.002 0.000 0.983 18 S CB -0.344 62.873 63.200 0.028 0.000 0.803 18 S HN 0.490 nan 8.310 nan 0.000 0.480 19 Q N 0.215 119.887 119.800 -0.213 0.000 2.437 19 Q HA 0.114 4.459 4.340 0.007 0.000 0.210 19 Q C 0.959 176.849 176.000 -0.183 0.000 0.972 19 Q CA 0.708 56.367 55.803 -0.240 0.000 0.903 19 Q CB 0.075 28.599 28.738 -0.355 0.000 0.967 19 Q HN 0.440 nan 8.270 nan 0.000 0.486 20 K N -0.951 119.329 120.400 -0.199 0.000 2.537 20 K HA 0.191 4.515 4.320 0.007 0.000 0.206 20 K C 0.486 176.760 176.600 -0.544 0.000 1.041 20 K CA 0.422 56.522 56.287 -0.312 0.000 1.090 20 K CB 1.378 33.709 32.500 -0.283 0.000 0.833 20 K HN 0.243 nan 8.250 nan 0.000 0.493 21 G N 1.253 109.866 108.800 -0.312 0.000 2.162 21 G HA2 -0.292 3.672 3.960 0.007 0.000 0.260 21 G HA3 -0.292 3.672 3.960 0.007 0.000 0.260 21 G C -0.261 174.556 174.900 -0.139 0.000 0.976 21 G CA 0.291 45.249 45.100 -0.236 0.000 0.655 21 G HN 0.221 nan 8.290 nan 0.000 0.533 22 Y N 0.578 120.930 120.300 0.086 0.000 2.376 22 Y HA 0.724 5.278 4.550 0.006 0.000 0.325 22 Y C 0.694 176.715 175.900 0.202 0.000 1.199 22 Y CA -1.376 56.826 58.100 0.170 0.000 1.206 22 Y CB 1.838 40.434 38.460 0.226 0.000 1.229 22 Y HN 0.153 nan 8.280 nan 0.000 0.480 23 S N 3.158 119.102 115.700 0.408 0.000 2.449 23 S HA 0.121 4.595 4.470 0.007 0.000 0.310 23 S C 0.677 175.513 174.600 0.395 0.000 1.096 23 S CA -0.834 57.544 58.200 0.296 0.000 1.095 23 S CB 0.320 63.600 63.200 0.133 0.000 1.007 23 S HN 0.895 nan 8.310 nan 0.000 0.474 24 W N 4.511 125.961 121.300 0.250 0.000 2.321 24 W HA -0.197 4.470 4.660 0.012 0.000 0.306 24 W C 1.362 177.990 176.519 0.182 0.000 1.217 24 W CA 1.981 59.494 57.345 0.280 0.000 1.257 24 W CB -0.876 28.678 29.460 0.157 0.000 1.145 24 W HN 0.771 nan 8.180 nan 0.000 0.509 25 S N 0.939 116.738 115.700 0.165 0.000 2.423 25 S HA -0.296 4.178 4.470 0.007 0.000 0.238 25 S C 1.470 175.924 174.600 -0.243 0.000 1.028 25 S CA 1.874 60.066 58.200 -0.013 0.000 1.000 25 S CB -0.579 62.648 63.200 0.046 0.000 0.797 25 S HN 0.494 nan 8.310 nan 0.000 0.487 26 Q N -0.609 118.934 119.800 -0.429 0.000 2.488 26 Q HA 0.088 4.432 4.340 0.007 0.000 0.211 26 Q C 0.200 175.548 176.000 -1.086 0.000 0.967 26 Q CA 0.689 56.010 55.803 -0.803 0.000 0.926 26 Q CB -0.005 28.099 28.738 -1.057 0.000 0.992 26 Q HN 0.662 nan 8.270 nan 0.000 0.506 27 F N -1.320 118.400 119.950 -0.384 0.000 2.825 27 F HA 0.234 4.764 4.527 0.006 0.000 0.322 27 F C 0.440 175.875 175.800 -0.608 0.000 1.127 27 F CA -0.604 57.110 58.000 -0.476 0.000 1.164 27 F CB 0.711 39.396 39.000 -0.525 0.000 1.101 27 F HN -0.138 nan 8.300 nan 0.000 0.529 83 S N 0.864 116.552 115.700 -0.020 0.000 2.453 83 S HA -0.038 4.436 4.470 0.007 0.000 0.231 83 S C 1.347 175.904 174.600 -0.072 0.000 1.005 83 S CA 0.917 59.088 58.200 -0.049 0.000 0.949 83 S CB -0.153 63.014 63.200 -0.055 0.000 0.774 83 S HN 0.197 nan 8.310 nan 0.000 0.510 84 E N 1.977 122.145 120.200 -0.054 0.000 2.204 84 E HA 0.071 4.426 4.350 0.007 0.000 0.194 84 E C 2.253 178.820 176.600 -0.055 0.000 0.989 84 E CA 1.072 57.435 56.400 -0.061 0.000 0.824 84 E CB -0.573 29.099 29.700 -0.048 0.000 0.756 84 E HN 0.710 nan 8.360 nan 0.000 0.477 85 A N 0.858 123.659 122.820 -0.032 0.000 2.014 85 A HA -0.068 4.256 4.320 0.007 0.000 0.218 85 A C 2.519 180.106 177.584 0.005 0.000 1.163 85 A CA 0.856 52.885 52.037 -0.014 0.000 0.652 85 A CB -0.290 18.712 19.000 0.002 0.000 0.808 85 A HN 0.115 nan 8.150 nan 0.000 0.449 86 V N 0.103 120.009 119.914 -0.013 0.000 2.323 86 V HA -0.234 3.890 4.120 0.007 0.000 0.244 86 V C 2.368 178.397 176.094 -0.108 0.000 1.041 86 V CA 2.200 64.487 62.300 -0.021 0.000 1.025 86 V CB -0.711 31.019 31.823 -0.155 0.000 0.656 86 V HN 0.524 nan 8.190 nan 0.000 0.451 87 K N -0.029 120.274 120.400 -0.161 0.000 2.001 87 K HA -0.305 4.020 4.320 0.007 0.000 0.214 87 K C 2.325 178.855 176.600 -0.117 0.000 1.050 87 K CA 2.082 58.268 56.287 -0.167 0.000 0.934 87 K CB -0.368 32.038 32.500 -0.156 0.000 0.718 87 K HN 0.276 nan 8.250 nan 0.000 0.443 88 Q N 0.821 120.561 119.800 -0.100 0.000 2.077 88 Q HA -0.176 4.169 4.340 0.007 0.000 0.206 88 Q C 1.959 177.940 176.000 -0.032 0.000 0.989 88 Q CA 2.280 58.022 55.803 -0.101 0.000 0.853 88 Q CB -0.542 28.150 28.738 -0.077 0.000 0.907 88 Q HN 0.358 nan 8.270 nan 0.000 0.418 89 A N -0.159 122.686 122.820 0.042 0.000 1.908 89 A HA -0.168 4.156 4.320 0.007 0.000 0.218 89 A C 2.055 179.815 177.584 0.293 0.000 1.181 89 A CA 1.596 53.710 52.037 0.128 0.000 0.627 89 A CB -0.891 18.188 19.000 0.131 0.000 0.818 89 A HN 0.453 nan 8.150 nan 0.000 0.445 90 L N -0.143 121.256 121.223 0.293 0.000 2.017 90 L HA -0.124 4.220 4.340 0.007 0.000 0.208 90 L C 2.515 179.560 176.870 0.291 0.000 1.073 90 L CA 1.868 56.832 54.840 0.206 0.000 0.745 90 L CB -0.615 41.309 42.059 -0.225 0.000 0.894 90 L HN 0.351 nan 8.230 nan 0.000 0.432 91 R N -0.450 120.127 120.500 0.129 0.000 2.113 91 R HA -0.229 4.116 4.340 0.007 0.000 0.244 91 R C 2.172 178.541 176.300 0.116 0.000 1.142 91 R CA 2.111 58.190 56.100 -0.036 0.000 0.953 91 R CB -0.465 29.496 30.300 -0.566 0.000 0.860 91 R HN 0.542 nan 8.270 nan 0.000 0.438 92 E N -0.031 120.228 120.200 0.097 0.000 2.072 92 E HA -0.089 4.266 4.350 0.007 0.000 0.190 92 E C 2.060 178.785 176.600 0.210 0.000 0.982 92 E CA 0.832 57.307 56.400 0.125 0.000 0.803 92 E CB -0.036 29.707 29.700 0.071 0.000 0.755 92 E HN 0.357 nan 8.360 nan 0.000 0.453 93 A N 1.092 124.080 122.820 0.279 0.000 1.902 93 A HA -0.123 4.201 4.320 0.007 0.000 0.217 93 A C 2.394 180.204 177.584 0.376 0.000 1.181 93 A CA 1.774 54.030 52.037 0.365 0.000 0.623 93 A CB -1.148 18.135 19.000 0.471 0.000 0.818 93 A HN 0.369 nan 8.150 nan 0.000 0.443 94 G N -0.404 108.640 108.800 0.406 0.000 2.418 94 G HA2 -0.224 3.740 3.960 0.007 0.000 0.217 94 G HA3 -0.224 3.740 3.960 0.007 0.000 0.217 94 G C 1.183 176.277 174.900 0.323 0.000 1.158 94 G CA 1.181 46.553 45.100 0.453 0.000 0.771 94 G HN 0.445 nan 8.290 nan 0.000 0.545 95 D N 0.267 120.822 120.400 0.259 0.000 2.097 95 D HA -0.104 4.540 4.640 0.007 0.000 0.195 95 D C 2.249 178.643 176.300 0.155 0.000 0.989 95 D CA 1.284 55.386 54.000 0.169 0.000 0.827 95 D CB -0.284 40.621 40.800 0.174 0.000 0.966 95 D HN 0.564 nan 8.370 nan 0.000 0.456 96 E N -0.193 120.128 120.200 0.202 0.000 2.038 96 E HA -0.213 4.141 4.350 0.007 0.000 0.195 96 E C 2.157 178.898 176.600 0.235 0.000 1.000 96 E CA 0.735 57.248 56.400 0.189 0.000 0.803 96 E CB -0.401 29.426 29.700 0.212 0.000 0.750 96 E HN 0.228 nan 8.360 nan 0.000 0.448 97 F N 1.568 121.618 119.950 0.166 0.000 2.063 97 F HA -0.271 4.262 4.527 0.009 0.000 0.298 97 F C 2.103 177.950 175.800 0.079 0.000 1.109 97 F CA 2.402 60.520 58.000 0.196 0.000 1.212 97 F CB -0.017 39.077 39.000 0.156 0.000 0.973 97 F HN 0.096 nan 8.300 nan 0.000 0.480 98 E N 0.075 120.272 120.200 -0.006 0.000 2.204 98 E HA -0.168 4.187 4.350 0.007 0.000 0.194 98 E C 2.205 178.742 176.600 -0.105 0.000 0.989 98 E CA 1.111 57.321 56.400 -0.316 0.000 0.824 98 E CB -0.149 29.317 29.700 -0.389 0.000 0.756 98 E HN 0.492 nan 8.360 nan 0.000 0.477 99 L N 0.260 121.464 121.223 -0.032 0.000 2.049 99 L HA -0.077 4.268 4.340 0.007 0.000 0.203 99 L C 2.439 179.258 176.870 -0.085 0.000 1.074 99 L CA 1.015 55.836 54.840 -0.031 0.000 0.749 99 L CB -0.164 41.892 42.059 -0.006 0.000 0.907 99 L HN -0.015 nan 8.230 nan 0.000 0.439 100 R N -0.988 119.431 120.500 -0.134 0.000 2.189 100 R HA -0.099 4.245 4.340 0.007 0.000 0.223 100 R C 0.190 176.088 176.300 -0.670 0.000 1.092 100 R CA 0.914 56.791 56.100 -0.371 0.000 0.989 100 R CB 0.046 30.098 30.300 -0.413 0.000 0.876 100 R HN 0.312 nan 8.270 nan 0.000 0.457 101 Y N -0.807 119.416 120.300 -0.129 0.000 2.617 101 Y HA 0.304 4.858 4.550 0.007 0.000 0.328 101 Y C 1.266 177.168 175.900 0.003 0.000 0.946 101 Y CA -0.602 57.437 58.100 -0.101 0.000 1.241 101 Y CB 0.240 38.566 38.460 -0.223 0.000 1.226 101 Y HN -0.174 nan 8.280 nan 0.000 0.582 102 R N 0.372 120.913 120.500 0.069 0.000 2.096 102 R HA -0.155 4.190 4.340 0.007 0.000 0.235 102 R C 2.320 178.704 176.300 0.139 0.000 1.127 102 R CA 1.452 57.612 56.100 0.100 0.000 0.968 102 R CB 0.136 30.457 30.300 0.035 0.000 0.861 102 R HN 0.438 nan 8.270 nan 0.000 0.440 103 R N -0.109 120.451 120.500 0.100 0.000 2.075 103 R HA -0.136 4.208 4.340 0.007 0.000 0.230 103 R C 2.173 178.536 176.300 0.104 0.000 1.140 103 R CA 1.722 57.872 56.100 0.084 0.000 0.928 103 R CB -0.448 29.887 30.300 0.057 0.000 0.834 103 R HN 0.262 nan 8.270 nan 0.000 0.429 104 A N 0.036 122.931 122.820 0.126 0.000 1.958 104 A HA -0.233 4.091 4.320 0.007 0.000 0.221 104 A C 2.041 179.671 177.584 0.076 0.000 1.178 104 A CA 1.674 53.767 52.037 0.094 0.000 0.642 104 A CB -0.801 18.267 19.000 0.114 0.000 0.816 104 A HN 0.490 nan 8.150 nan 0.000 0.453 105 F N 0.606 120.591 119.950 0.059 0.000 2.512 105 F HA -0.062 4.469 4.527 0.007 0.000 0.296 105 F C 2.756 178.600 175.800 0.073 0.000 1.110 105 F CA 1.223 59.274 58.000 0.085 0.000 1.446 105 F CB 0.056 39.122 39.000 0.109 0.000 1.092 105 F HN 0.370 nan 8.300 nan 0.000 0.554 106 S N -0.463 115.345 115.700 0.179 0.000 2.399 106 S HA -0.180 4.294 4.470 0.007 0.000 0.231 106 S C 1.035 175.668 174.600 0.054 0.000 1.022 106 S CA 1.401 59.670 58.200 0.114 0.000 0.983 106 S CB -0.428 62.821 63.200 0.082 0.000 0.803 106 S HN 0.498 nan 8.310 nan 0.000 0.480 107 D N 0.139 120.547 120.400 0.014 0.000 2.891 107 D HA 0.248 4.892 4.640 0.007 0.000 0.332 107 D C 1.092 177.350 176.300 -0.070 0.000 1.369 107 D CA -0.469 53.519 54.000 -0.019 0.000 0.827 107 D CB -0.450 40.342 40.800 -0.013 0.000 1.141 107 D HN 0.297 nan 8.370 nan 0.000 0.464 108 L N 0.852 121.995 121.223 -0.133 0.000 1.944 108 L HA -0.167 4.177 4.340 0.007 0.000 0.218 108 L C 2.002 178.808 176.870 -0.107 0.000 1.075 108 L CA 2.514 57.223 54.840 -0.218 0.000 0.767 108 L CB -0.469 41.309 42.059 -0.468 0.000 0.890 108 L HN 0.321 nan 8.230 nan 0.000 0.434 109 T N -5.089 109.430 114.554 -0.058 0.000 3.122 109 T HA 0.077 4.432 4.350 0.007 0.000 0.250 109 T C 1.647 176.312 174.700 -0.058 0.000 1.067 109 T CA 0.460 62.554 62.100 -0.009 0.000 0.966 109 T CB 0.282 69.175 68.868 0.041 0.000 1.002 109 T HN 0.214 nan 8.240 nan 0.000 0.542 110 S N 2.462 118.114 115.700 -0.081 0.000 2.365 110 S HA -0.196 4.278 4.470 0.007 0.000 0.225 110 S C 1.962 176.396 174.600 -0.277 0.000 1.039 110 S CA 1.265 59.392 58.200 -0.121 0.000 1.033 110 S CB -0.437 62.713 63.200 -0.083 0.000 0.887 110 S HN 0.606 nan 8.310 nan 0.000 0.447 111 Q N 0.271 119.918 119.800 -0.255 0.000 2.515 111 Q HA 0.158 4.502 4.340 0.007 0.000 0.212 111 Q C 1.707 177.490 176.000 -0.363 0.000 0.970 111 Q CA 0.310 55.898 55.803 -0.359 0.000 0.941 111 Q CB -0.276 28.363 28.738 -0.166 0.000 0.998 111 Q HN 0.540 nan 8.270 nan 0.000 0.518 112 L N -1.108 119.974 121.223 -0.234 0.000 2.240 112 L HA -0.041 4.303 4.340 0.007 0.000 0.211 112 L C -0.082 176.778 176.870 -0.016 0.000 1.106 112 L CA 0.378 55.168 54.840 -0.084 0.000 0.793 112 L CB -0.340 41.724 42.059 0.008 0.000 0.927 112 L HN 0.382 nan 8.230 nan 0.000 0.446 113 H N -0.518 118.568 119.070 0.027 0.000 2.677 113 H HA -0.132 4.428 4.556 0.007 0.000 0.321 113 H C 0.055 175.403 175.328 0.034 0.000 1.171 113 H CA -0.375 55.688 56.048 0.025 0.000 1.139 113 H CB -1.437 28.335 29.762 0.018 0.000 1.515 113 H HN 0.060 nan 8.280 nan 0.000 0.423 114 I N 1.785 122.421 120.570 0.110 0.000 2.826 114 I HA -0.018 4.157 4.170 0.007 0.000 0.295 114 I C 1.386 177.559 176.117 0.094 0.000 1.213 114 I CA 1.230 62.589 61.300 0.098 0.000 1.436 114 I CB 0.028 38.074 38.000 0.076 0.000 1.348 114 I HN 0.534 nan 8.210 nan 0.000 0.570 115 T N 3.819 118.430 114.554 0.095 0.000 2.896 115 T HA 0.456 4.811 4.350 0.007 0.000 0.297 115 T C -2.256 172.502 174.700 0.097 0.000 1.108 115 T CA -1.650 60.497 62.100 0.080 0.000 1.004 115 T CB 2.222 71.132 68.868 0.069 0.000 1.159 115 T HN 0.176 nan 8.240 nan 0.000 0.499 116 P HA 0.034 nan 4.420 nan 0.000 0.218 116 P C 1.719 179.097 177.300 0.130 0.000 1.148 116 P CA 1.340 64.506 63.100 0.109 0.000 0.822 116 P CB -0.292 31.450 31.700 0.070 0.000 0.784 117 G N -0.740 108.118 108.800 0.096 0.000 2.408 117 G HA2 -0.198 3.766 3.960 0.007 0.000 0.217 117 G HA3 -0.198 3.766 3.960 0.007 0.000 0.217 117 G C 1.438 176.397 174.900 0.098 0.000 1.150 117 G CA 1.573 46.726 45.100 0.089 0.000 0.776 117 G HN 0.381 nan 8.290 nan 0.000 0.542 118 T N -2.001 112.611 114.554 0.097 0.000 3.037 118 T HA 0.507 4.861 4.350 0.007 0.000 0.251 118 T C 2.457 177.216 174.700 0.098 0.000 1.079 118 T CA 1.164 63.316 62.100 0.086 0.000 1.067 118 T CB 0.179 69.092 68.868 0.075 0.000 0.948 118 T HN 0.296 nan 8.240 nan 0.000 0.496 119 A N 1.866 124.778 122.820 0.154 0.000 1.863 119 A HA -0.216 4.108 4.320 0.007 0.000 0.218 119 A C 2.039 179.666 177.584 0.071 0.000 1.233 119 A CA 2.218 54.386 52.037 0.219 0.000 0.655 119 A CB -1.670 17.571 19.000 0.402 0.000 0.839 119 A HN 0.647 nan 8.150 nan 0.000 0.454 120 Y N 0.067 120.214 120.300 -0.256 0.000 2.114 120 Y HA -0.288 4.266 4.550 0.006 0.000 0.282 120 Y C 2.598 178.300 175.900 -0.330 0.000 1.165 120 Y CA 2.666 60.230 58.100 -0.895 0.000 1.148 120 Y CB -0.528 37.337 38.460 -0.993 0.000 0.972 120 Y HN 0.406 nan 8.280 nan 0.000 0.504 121 Q N -0.009 119.657 119.800 -0.223 0.000 2.124 121 Q HA -0.141 4.203 4.340 0.007 0.000 0.202 121 Q C 2.474 178.361 176.000 -0.188 0.000 0.977 121 Q CA 1.975 57.655 55.803 -0.205 0.000 0.850 121 Q CB -0.403 28.325 28.738 -0.018 0.000 0.901 121 Q HN 0.495 nan 8.270 nan 0.000 0.429 122 S N -0.271 115.380 115.700 -0.081 0.000 2.348 122 S HA -0.144 4.330 4.470 0.007 0.000 0.221 122 S C 1.491 176.096 174.600 0.008 0.000 1.033 122 S CA 1.181 59.374 58.200 -0.011 0.000 1.010 122 S CB -0.562 62.684 63.200 0.077 0.000 0.891 122 S HN 0.543 nan 8.310 nan 0.000 0.442 123 F N 2.340 122.219 119.950 -0.118 0.000 2.065 123 F HA -0.208 4.323 4.527 0.006 0.000 0.298 123 F C 2.447 178.122 175.800 -0.208 0.000 1.112 123 F CA 2.170 60.154 58.000 -0.026 0.000 1.212 123 F CB -0.377 38.546 39.000 -0.127 0.000 0.975 123 F HN 0.242 nan 8.300 nan 0.000 0.476 124 E N -0.339 119.610 120.200 -0.418 0.000 2.110 124 E HA -0.255 4.099 4.350 0.007 0.000 0.193 124 E C 2.174 178.557 176.600 -0.362 0.000 0.988 124 E CA 1.371 57.488 56.400 -0.472 0.000 0.804 124 E CB -0.195 29.146 29.700 -0.598 0.000 0.745 124 E HN 0.645 nan 8.360 nan 0.000 0.458 125 Q N -0.096 119.528 119.800 -0.293 0.000 2.079 125 Q HA -0.127 4.218 4.340 0.007 0.000 0.200 125 Q C 2.361 178.187 176.000 -0.290 0.000 0.974 125 Q CA 1.551 57.216 55.803 -0.229 0.000 0.840 125 Q CB 0.135 28.773 28.738 -0.167 0.000 0.898 125 Q HN 0.211 nan 8.270 nan 0.000 0.430 126 V N 0.183 119.875 119.914 -0.369 0.000 2.295 126 V HA -0.230 3.894 4.120 0.007 0.000 0.246 126 V C 2.217 177.970 176.094 -0.568 0.000 1.049 126 V CA 1.480 63.465 62.300 -0.524 0.000 1.024 126 V CB -0.458 30.880 31.823 -0.808 0.000 0.648 126 V HN 0.183 nan 8.190 nan 0.000 0.447 127 V N 0.515 120.068 119.914 -0.601 0.000 2.358 127 V HA -0.196 3.928 4.120 0.007 0.000 0.246 127 V C 2.333 178.233 176.094 -0.323 0.000 1.047 127 V CA 1.924 63.899 62.300 -0.541 0.000 1.035 127 V CB -0.841 30.479 31.823 -0.838 0.000 0.658 127 V HN 0.548 nan 8.190 nan 0.000 0.452 128 N N -0.092 118.442 118.700 -0.277 0.000 2.120 128 N HA -0.152 4.592 4.740 0.007 0.000 0.188 128 N C 1.919 177.348 175.510 -0.135 0.000 1.024 128 N CA 1.129 54.102 53.050 -0.130 0.000 0.852 128 N CB -0.295 38.122 38.487 -0.117 0.000 1.003 128 N HN 0.381 nan 8.380 nan 0.000 0.424 129 E N 0.905 120.981 120.200 -0.208 0.000 2.072 129 E HA -0.097 4.257 4.350 0.007 0.000 0.191 129 E C 1.969 178.417 176.600 -0.254 0.000 0.985 129 E CA 0.292 56.570 56.400 -0.203 0.000 0.801 129 E CB -0.430 29.139 29.700 -0.219 0.000 0.750 129 E HN 0.198 nan 8.360 nan 0.000 0.452 130 L N -0.196 120.796 121.223 -0.385 0.000 2.081 130 L HA -0.157 4.187 4.340 0.007 0.000 0.212 130 L C 1.612 178.106 176.870 -0.628 0.000 1.080 130 L CA 1.766 56.261 54.840 -0.575 0.000 0.754 130 L CB -0.424 41.139 42.059 -0.827 0.000 0.893 130 L HN 0.009 nan 8.230 nan 0.000 0.433 131 F N -1.442 118.389 119.950 -0.199 0.000 2.678 131 F HA 0.288 4.820 4.527 0.008 0.000 0.305 131 F C 2.208 177.919 175.800 -0.148 0.000 1.090 131 F CA 0.111 58.001 58.000 -0.183 0.000 1.272 131 F CB -0.462 38.442 39.000 -0.160 0.000 1.060 131 F HN -0.007 nan 8.300 nan 0.000 0.576 132 R N 1.470 121.966 120.500 -0.008 0.000 2.113 132 R HA -0.224 4.120 4.340 0.007 0.000 0.244 132 R C 0.683 176.969 176.300 -0.024 0.000 1.142 132 R CA 2.506 58.591 56.100 -0.025 0.000 0.953 132 R CB -0.430 29.834 30.300 -0.060 0.000 0.860 132 R HN 0.306 nan 8.270 nan 0.000 0.438 133 D N -1.359 119.017 120.400 -0.040 0.000 2.463 133 D HA 0.282 4.926 4.640 0.007 0.000 0.224 133 D C 0.219 176.498 176.300 -0.036 0.000 1.174 133 D CA 0.377 54.356 54.000 -0.035 0.000 0.829 133 D CB 0.784 41.560 40.800 -0.041 0.000 0.993 133 D HN 0.474 nan 8.370 nan 0.000 0.497 134 G N -1.300 107.480 108.800 -0.034 0.000 2.340 134 G HA2 0.245 4.209 3.960 0.007 0.000 0.527 134 G HA3 0.245 4.209 3.960 0.007 0.000 0.527 134 G C -1.574 173.256 174.900 -0.118 0.000 1.381 134 G CA -0.652 44.407 45.100 -0.069 0.000 1.001 134 G HN 0.212 nan 8.290 nan 0.000 0.626 135 V N 1.255 120.951 119.914 -0.363 0.000 2.581 135 V HA 0.834 4.958 4.120 0.007 0.000 0.303 135 V C 0.166 175.719 176.094 -0.901 0.000 1.041 135 V CA -0.198 61.666 62.300 -0.727 0.000 0.907 135 V CB 1.627 32.527 31.823 -1.538 0.000 0.994 135 V HN 1.379 nan 8.190 nan 0.000 0.442 136 N N 0.959 119.235 118.700 -0.707 0.000 2.853 136 N HA 0.343 5.087 4.740 0.007 0.000 0.258 136 N C -0.171 175.108 175.510 -0.385 0.000 1.444 136 N CA -1.009 51.719 53.050 -0.536 0.000 0.837 136 N CB 0.805 39.252 38.487 -0.066 0.000 1.489 136 N HN 0.451 nan 8.380 nan 0.000 0.529 137 W N -0.651 120.679 121.300 0.050 0.000 2.374 137 W HA 0.133 4.796 4.660 0.005 0.000 0.288 137 W C 2.127 178.650 176.519 0.006 0.000 1.218 137 W CA 0.939 58.328 57.345 0.074 0.000 1.245 137 W CB -0.083 29.526 29.460 0.247 0.000 1.126 137 W HN 0.824 nan 8.180 nan 0.000 0.545 138 G N 0.116 109.112 108.800 0.328 0.000 2.403 138 G HA2 -0.188 3.776 3.960 0.007 0.000 0.216 138 G HA3 -0.188 3.776 3.960 0.007 0.000 0.216 138 G C 1.481 176.452 174.900 0.118 0.000 1.154 138 G CA 0.484 45.749 45.100 0.276 0.000 0.784 138 G HN 0.157 nan 8.290 nan 0.000 0.538 139 R N -0.189 120.338 120.500 0.045 0.000 2.092 139 R HA 0.099 4.443 4.340 0.007 0.000 0.231 139 R C 2.523 178.860 176.300 0.062 0.000 1.119 139 R CA 0.803 56.859 56.100 -0.072 0.000 0.970 139 R CB -0.315 29.863 30.300 -0.202 0.000 0.864 139 R HN 0.371 nan 8.270 nan 0.000 0.440 140 I N 0.143 120.828 120.570 0.192 0.000 2.179 140 I HA -0.287 3.888 4.170 0.007 0.000 0.242 140 I C 2.194 178.553 176.117 0.403 0.000 1.088 140 I CA 1.281 62.786 61.300 0.343 0.000 1.357 140 I CB -0.340 37.790 38.000 0.216 0.000 1.051 140 I HN -0.008 nan 8.210 nan 0.000 0.409 141 V N 1.223 121.252 119.914 0.193 0.000 2.332 141 V HA -0.333 3.791 4.120 0.007 0.000 0.248 141 V C 2.766 178.730 176.094 -0.217 0.000 1.055 141 V CA 2.032 64.347 62.300 0.025 0.000 1.038 141 V CB -1.122 30.686 31.823 -0.024 0.000 0.651 141 V HN 0.520 nan 8.190 nan 0.000 0.450 142 A N -0.258 122.368 122.820 -0.323 0.000 1.908 142 A HA -0.282 4.042 4.320 0.007 0.000 0.218 142 A C 2.103 179.703 177.584 0.027 0.000 1.181 142 A CA 2.247 54.078 52.037 -0.344 0.000 0.627 142 A CB -0.753 18.180 19.000 -0.111 0.000 0.818 142 A HN 0.568 nan 8.150 nan 0.000 0.445 143 F N -0.255 119.675 119.950 -0.033 0.000 2.046 143 F HA -0.190 4.340 4.527 0.005 0.000 0.297 143 F C 1.947 177.773 175.800 0.042 0.000 1.123 143 F CA 1.983 60.011 58.000 0.047 0.000 1.199 143 F CB -0.635 38.450 39.000 0.142 0.000 0.972 143 F HN 0.206 nan 8.300 nan 0.000 0.474 144 F N 0.642 120.469 119.950 -0.206 0.000 2.095 144 F HA -0.232 4.299 4.527 0.007 0.000 0.298 144 F C 2.785 178.464 175.800 -0.202 0.000 1.104 144 F CA 1.918 59.585 58.000 -0.555 0.000 1.232 144 F CB -1.254 37.071 39.000 -1.124 0.000 0.987 144 F HN -0.058 nan 8.300 nan 0.000 0.475 145 S N -0.075 115.752 115.700 0.211 0.000 2.370 145 S HA -0.216 4.258 4.470 0.007 0.000 0.226 145 S C 1.839 176.822 174.600 0.638 0.000 1.033 145 S CA 1.290 59.827 58.200 0.560 0.000 1.011 145 S CB -0.741 62.746 63.200 0.478 0.000 0.852 145 S HN 0.381 nan 8.310 nan 0.000 0.457 146 F N 2.718 122.827 119.950 0.265 0.000 2.069 146 F HA -0.080 4.451 4.527 0.007 0.000 0.298 146 F C 2.314 178.165 175.800 0.086 0.000 1.113 146 F CA 1.472 59.537 58.000 0.108 0.000 1.214 146 F CB -1.236 37.740 39.000 -0.040 0.000 0.978 146 F HN 0.200 nan 8.300 nan 0.000 0.474 147 G N -0.447 108.191 108.800 -0.269 0.000 2.469 147 G HA2 -0.248 3.716 3.960 0.007 0.000 0.220 147 G HA3 -0.248 3.716 3.960 0.007 0.000 0.220 147 G C 1.917 176.775 174.900 -0.070 0.000 1.136 147 G CA 0.866 45.781 45.100 -0.309 0.000 0.759 147 G HN 0.709 nan 8.290 nan 0.000 0.562 148 G N 1.014 109.925 108.800 0.184 0.000 2.404 148 G HA2 0.073 4.037 3.960 0.007 0.000 0.215 148 G HA3 0.073 4.037 3.960 0.007 0.000 0.215 148 G C 2.089 177.086 174.900 0.160 0.000 1.174 148 G CA 1.472 46.726 45.100 0.257 0.000 0.780 148 G HN 0.652 nan 8.290 nan 0.000 0.537 149 A N 0.191 123.137 122.820 0.210 0.000 1.940 149 A HA 0.011 4.335 4.320 0.007 0.000 0.219 149 A C 2.358 179.942 177.584 -0.000 0.000 1.176 149 A CA 1.637 53.760 52.037 0.142 0.000 0.631 149 A CB -0.409 18.655 19.000 0.106 0.000 0.814 149 A HN 0.349 nan 8.150 nan 0.000 0.446 150 L N -0.580 120.566 121.223 -0.128 0.000 2.027 150 L HA -0.133 4.211 4.340 0.007 0.000 0.206 150 L C 2.646 179.449 176.870 -0.111 0.000 1.074 150 L CA 1.763 56.497 54.840 -0.176 0.000 0.745 150 L CB -0.933 40.904 42.059 -0.371 0.000 0.898 150 L HN 0.508 nan 8.230 nan 0.000 0.433 151 C N -1.905 117.333 119.300 -0.103 0.000 2.436 151 C HA -0.157 4.308 4.460 0.007 0.000 0.277 151 C C 2.745 177.656 174.990 -0.130 0.000 1.241 151 C CA 0.949 59.888 59.018 -0.132 0.000 1.721 151 C CB -0.790 26.903 27.740 -0.078 0.000 2.043 151 C HN 0.427 nan 8.230 nan 0.000 0.472 152 V N 0.680 120.580 119.914 -0.023 0.000 2.287 152 V HA -0.238 3.886 4.120 0.007 0.000 0.248 152 V C 2.459 178.568 176.094 0.026 0.000 1.053 152 V CA 2.440 64.774 62.300 0.056 0.000 1.027 152 V CB -0.765 31.136 31.823 0.130 0.000 0.646 152 V HN 0.521 nan 8.190 nan 0.000 0.447 153 E N 0.409 120.612 120.200 0.006 0.000 2.085 153 E HA -0.174 4.180 4.350 0.007 0.000 0.194 153 E C 2.366 178.940 176.600 -0.042 0.000 0.994 153 E CA 1.687 58.087 56.400 0.000 0.000 0.801 153 E CB -0.388 29.311 29.700 -0.001 0.000 0.743 153 E HN 0.566 nan 8.360 nan 0.000 0.453 154 S N -0.637 115.009 115.700 -0.090 0.000 2.359 154 S HA -0.205 4.269 4.470 0.007 0.000 0.223 154 S C 2.032 176.534 174.600 -0.163 0.000 1.039 154 S CA 1.539 59.665 58.200 -0.123 0.000 1.042 154 S CB -0.515 62.576 63.200 -0.182 0.000 0.915 154 S HN 0.185 nan 8.310 nan 0.000 0.439 155 V N 2.363 122.110 119.914 -0.277 0.000 2.295 155 V HA -0.186 3.938 4.120 0.007 0.000 0.246 155 V C 2.115 178.073 176.094 -0.226 0.000 1.049 155 V CA 1.882 63.955 62.300 -0.380 0.000 1.024 155 V CB -0.913 30.416 31.823 -0.822 0.000 0.648 155 V HN 0.335 nan 8.190 nan 0.000 0.447 156 D N 0.307 120.649 120.400 -0.097 0.000 2.149 156 D HA -0.184 4.460 4.640 0.007 0.000 0.194 156 D C 2.095 178.403 176.300 0.014 0.000 1.001 156 D CA 1.422 55.449 54.000 0.044 0.000 0.849 156 D CB -0.240 40.614 40.800 0.091 0.000 0.939 156 D HN 0.400 nan 8.370 nan 0.000 0.449 157 K N 0.381 120.775 120.400 -0.011 0.000 2.444 157 K HA 0.010 4.334 4.320 0.007 0.000 0.193 157 K C -0.121 176.473 176.600 -0.010 0.000 1.024 157 K CA 0.087 56.374 56.287 0.001 0.000 1.077 157 K CB 0.407 32.911 32.500 0.006 0.000 0.833 157 K HN 0.145 nan 8.250 nan 0.000 0.517 158 E N -0.669 119.512 120.200 -0.031 0.000 2.868 158 E HA -0.233 4.121 4.350 0.007 0.000 0.278 158 E C -0.217 176.368 176.600 -0.025 0.000 1.009 158 E CA 0.591 56.976 56.400 -0.026 0.000 0.856 158 E CB -1.582 28.115 29.700 -0.005 0.000 1.428 158 E HN 0.309 nan 8.360 nan 0.000 0.423 159 M N 0.605 120.179 119.600 -0.044 0.000 3.179 159 M HA 0.056 4.540 4.480 0.007 0.000 0.267 159 M C 1.201 177.457 176.300 -0.074 0.000 1.212 159 M CA 0.097 55.372 55.300 -0.041 0.000 1.105 159 M CB 0.362 32.944 32.600 -0.029 0.000 1.211 159 M HN 0.008 nan 8.290 nan 0.000 0.541 160 Q N -0.313 119.456 119.800 -0.052 0.000 2.197 160 Q HA -0.204 4.140 4.340 0.007 0.000 0.211 160 Q C 1.992 177.957 176.000 -0.058 0.000 0.993 160 Q CA 2.170 57.958 55.803 -0.025 0.000 0.883 160 Q CB -0.896 27.949 28.738 0.178 0.000 0.916 160 Q HN 0.673 nan 8.270 nan 0.000 0.418 161 V N -1.480 118.404 119.914 -0.049 0.000 2.453 161 V HA -0.274 3.850 4.120 0.007 0.000 0.252 161 V C 1.939 177.946 176.094 -0.145 0.000 1.068 161 V CA 1.792 64.046 62.300 -0.077 0.000 1.070 161 V CB -0.970 30.822 31.823 -0.052 0.000 0.664 161 V HN 0.331 nan 8.190 nan 0.000 0.461 162 L N -0.300 120.828 121.223 -0.157 0.000 2.191 162 L HA -0.110 4.235 4.340 0.007 0.000 0.212 162 L C 2.638 179.304 176.870 -0.340 0.000 1.103 162 L CA 1.041 55.747 54.840 -0.223 0.000 0.769 162 L CB -0.578 41.403 42.059 -0.129 0.000 0.908 162 L HN 0.254 nan 8.230 nan 0.000 0.438 163 V N -0.010 119.704 119.914 -0.334 0.000 2.287 163 V HA -0.318 3.806 4.120 0.007 0.000 0.248 163 V C 2.662 178.569 176.094 -0.313 0.000 1.053 163 V CA 2.253 64.334 62.300 -0.365 0.000 1.027 163 V CB -0.633 30.851 31.823 -0.565 0.000 0.646 163 V HN 0.659 nan 8.190 nan 0.000 0.447 164 S N 0.352 115.858 115.700 -0.323 0.000 2.387 164 S HA -0.172 4.303 4.470 0.007 0.000 0.226 164 S C 2.013 176.410 174.600 -0.338 0.000 1.026 164 S CA 1.033 59.078 58.200 -0.258 0.000 0.972 164 S CB -0.462 62.603 63.200 -0.226 0.000 0.814 164 S HN 0.578 nan 8.310 nan 0.000 0.477 165 R N 1.109 121.295 120.500 -0.523 0.000 2.070 165 R HA 0.062 4.406 4.340 0.007 0.000 0.233 165 R C 2.377 177.793 176.300 -1.474 0.000 1.137 165 R CA 1.748 57.272 56.100 -0.960 0.000 0.945 165 R CB -0.805 28.875 30.300 -1.033 0.000 0.845 165 R HN 0.428 nan 8.270 nan 0.000 0.430 166 I N 1.080 120.948 120.570 -1.169 0.000 2.163 166 I HA -0.314 3.861 4.170 0.007 0.000 0.243 166 I C 2.759 178.634 176.117 -0.403 0.000 1.085 166 I CA 1.408 62.245 61.300 -0.772 0.000 1.347 166 I CB -0.622 37.145 38.000 -0.388 0.000 1.044 166 I HN 0.223 nan 8.210 nan 0.000 0.408 167 A N 0.887 123.575 122.820 -0.220 0.000 1.903 167 A HA -0.291 4.033 4.320 0.007 0.000 0.219 167 A C 2.542 180.109 177.584 -0.027 0.000 1.191 167 A CA 2.453 54.484 52.037 -0.010 0.000 0.638 167 A CB -1.000 18.135 19.000 0.225 0.000 0.823 167 A HN 0.488 nan 8.150 nan 0.000 0.451 168 A N -1.325 121.409 122.820 -0.143 0.000 1.877 168 A HA -0.126 4.199 4.320 0.007 0.000 0.216 168 A C 2.005 179.642 177.584 0.089 0.000 1.186 168 A CA 1.512 53.516 52.037 -0.054 0.000 0.620 168 A CB -0.864 18.058 19.000 -0.130 0.000 0.822 168 A HN 0.755 nan 8.150 nan 0.000 0.443 169 W N -0.266 120.998 121.300 -0.060 0.000 2.338 169 W HA -0.134 4.530 4.660 0.007 0.000 0.304 169 W C 2.374 178.977 176.519 0.141 0.000 1.212 169 W CA 1.128 58.431 57.345 -0.071 0.000 1.264 169 W CB -1.263 27.852 29.460 -0.575 0.000 1.142 169 W HN 0.323 nan 8.180 nan 0.000 0.512 170 M N 0.002 119.784 119.600 0.303 0.000 2.132 170 M HA -0.096 4.388 4.480 0.007 0.000 0.263 170 M C 2.434 179.015 176.300 0.468 0.000 1.065 170 M CA 1.983 57.583 55.300 0.500 0.000 1.122 170 M CB -0.828 31.839 32.600 0.111 0.000 1.365 170 M HN -0.079 nan 8.290 nan 0.000 0.411 171 A N -0.004 122.987 122.820 0.285 0.000 1.908 171 A HA -0.161 4.163 4.320 0.007 0.000 0.218 171 A C 2.215 179.946 177.584 0.246 0.000 1.181 171 A CA 2.343 54.522 52.037 0.236 0.000 0.627 171 A CB -1.174 17.923 19.000 0.161 0.000 0.818 171 A HN 0.459 nan 8.150 nan 0.000 0.445 172 T N -1.936 112.785 114.554 0.278 0.000 2.770 172 T HA -0.118 4.236 4.350 0.007 0.000 0.263 172 T C 1.803 176.665 174.700 0.269 0.000 1.039 172 T CA 1.483 63.728 62.100 0.243 0.000 1.142 172 T CB -0.424 68.599 68.868 0.259 0.000 0.868 172 T HN 0.527 nan 8.240 nan 0.000 0.435 173 Y N 1.406 121.906 120.300 0.332 0.000 2.207 173 Y HA -0.073 4.481 4.550 0.007 0.000 0.287 173 Y C 2.121 178.085 175.900 0.106 0.000 1.156 173 Y CA 0.982 59.272 58.100 0.316 0.000 1.182 173 Y CB -0.324 38.400 38.460 0.440 0.000 0.979 173 Y HN 0.118 nan 8.280 nan 0.000 0.521 174 L N -0.112 121.254 121.223 0.237 0.000 2.017 174 L HA -0.276 4.069 4.340 0.007 0.000 0.208 174 L C 1.937 178.808 176.870 0.002 0.000 1.073 174 L CA 1.651 56.545 54.840 0.091 0.000 0.745 174 L CB -0.473 41.739 42.059 0.255 0.000 0.894 174 L HN 0.303 nan 8.230 nan 0.000 0.432 175 N N 0.099 118.820 118.700 0.034 0.000 2.142 175 N HA -0.173 4.571 4.740 0.007 0.000 0.186 175 N C 1.333 176.765 175.510 -0.130 0.000 1.023 175 N CA 1.532 54.576 53.050 -0.010 0.000 0.852 175 N CB -0.266 38.236 38.487 0.025 0.000 0.998 175 N HN 0.377 nan 8.380 nan 0.000 0.424 176 D N -0.949 119.302 120.400 -0.248 0.000 2.271 176 D HA 0.005 4.649 4.640 0.007 0.000 0.206 176 D C 1.268 177.111 176.300 -0.761 0.000 0.967 176 D CA 0.898 54.606 54.000 -0.488 0.000 0.867 176 D CB 0.060 40.501 40.800 -0.599 0.000 0.960 176 D HN 0.416 nan 8.370 nan 0.000 0.509 177 H N -1.111 117.667 119.070 -0.487 0.000 3.205 177 H HA 0.314 4.875 4.556 0.008 0.000 0.252 177 H C 1.738 176.738 175.328 -0.547 0.000 1.015 177 H CA 0.094 55.755 56.048 -0.646 0.000 1.192 177 H CB 1.462 30.457 29.762 -1.277 0.000 1.474 177 H HN 0.050 nan 8.280 nan 0.000 0.484 178 L N -0.107 120.892 121.223 -0.374 0.000 2.547 178 L HA 0.123 4.468 4.340 0.007 0.000 0.218 178 L C 2.314 179.103 176.870 -0.136 0.000 1.048 178 L CA 0.329 54.972 54.840 -0.330 0.000 0.859 178 L CB 0.331 42.149 42.059 -0.402 0.000 1.128 178 L HN 0.053 nan 8.230 nan 0.000 0.483 179 E N 1.130 121.279 120.200 -0.085 0.000 2.110 179 E HA -0.194 4.160 4.350 0.007 0.000 0.193 179 E C -0.788 175.784 176.600 -0.046 0.000 0.988 179 E CA 1.260 57.651 56.400 -0.015 0.000 0.804 179 E CB -0.359 29.363 29.700 0.038 0.000 0.745 179 E HN 0.268 nan 8.360 nan 0.000 0.458 180 P HA -0.170 nan 4.420 nan 0.000 0.215 180 P C 0.583 177.842 177.300 -0.069 0.000 1.157 180 P CA 1.203 64.263 63.100 -0.066 0.000 0.868 180 P CB -0.283 31.376 31.700 -0.069 0.000 0.788 181 W N 0.273 121.435 121.300 -0.229 0.000 2.358 181 W HA -0.139 4.525 4.660 0.007 0.000 0.303 181 W C 1.980 178.308 176.519 -0.319 0.000 1.208 181 W CA 1.293 58.477 57.345 -0.268 0.000 1.274 181 W CB -0.733 28.529 29.460 -0.330 0.000 1.138 181 W HN -0.202 nan 8.180 nan 0.000 0.515 182 I N 0.541 121.004 120.570 -0.179 0.000 2.179 182 I HA -0.373 3.801 4.170 0.007 0.000 0.242 182 I C 2.633 178.550 176.117 -0.333 0.000 1.088 182 I CA 1.311 62.386 61.300 -0.374 0.000 1.357 182 I CB -0.704 37.123 38.000 -0.288 0.000 1.051 182 I HN 0.067 nan 8.210 nan 0.000 0.409 183 Q N 0.756 120.434 119.800 -0.203 0.000 2.050 183 Q HA -0.229 4.115 4.340 0.007 0.000 0.202 183 Q C 1.967 177.840 176.000 -0.211 0.000 0.980 183 Q CA 1.528 57.246 55.803 -0.142 0.000 0.840 183 Q CB -0.554 28.137 28.738 -0.079 0.000 0.898 183 Q HN 0.583 nan 8.270 nan 0.000 0.424 184 E N 0.636 120.664 120.200 -0.286 0.000 2.331 184 E HA -0.097 4.257 4.350 0.007 0.000 0.199 184 E C 0.664 177.004 176.600 -0.434 0.000 1.008 184 E CA 0.469 56.679 56.400 -0.317 0.000 0.843 184 E CB 0.031 29.540 29.700 -0.318 0.000 0.761 184 E HN 0.347 nan 8.360 nan 0.000 0.507 185 N N -1.037 117.299 118.700 -0.607 0.000 2.351 185 N HA 0.103 4.847 4.740 0.007 0.000 0.254 185 N C 0.476 175.842 175.510 -0.241 0.000 1.241 185 N CA 0.549 53.229 53.050 -0.618 0.000 0.883 185 N CB 1.840 39.482 38.487 -1.409 0.000 1.202 185 N HN 0.207 nan 8.380 nan 0.000 0.512 186 G N 0.341 109.061 108.800 -0.134 0.000 2.253 186 G HA2 -0.119 3.845 3.960 0.007 0.000 0.209 186 G HA3 -0.119 3.845 3.960 0.007 0.000 0.209 186 G C 0.446 175.377 174.900 0.052 0.000 0.997 186 G CA 0.001 45.100 45.100 -0.001 0.000 0.640 186 G HN 0.719 nan 8.290 nan 0.000 0.496 187 G N -1.527 107.303 108.800 0.051 0.000 2.728 187 G HA2 -0.076 3.889 3.960 0.007 0.000 0.294 187 G HA3 -0.076 3.889 3.960 0.007 0.000 0.294 187 G C 0.447 175.478 174.900 0.217 0.000 1.342 187 G CA 0.419 45.587 45.100 0.112 0.000 0.866 187 G HN 0.958 nan 8.290 nan 0.000 0.534 188 W N 0.700 122.144 121.300 0.240 0.000 2.519 188 W HA 0.068 4.732 4.660 0.006 0.000 0.266 188 W C 2.562 179.130 176.519 0.082 0.000 1.253 188 W CA 1.221 58.672 57.345 0.177 0.000 1.274 188 W CB 0.090 29.622 29.460 0.119 0.000 1.114 188 W HN 0.751 nan 8.180 nan 0.000 0.596 189 D N -1.236 119.326 120.400 0.270 0.000 2.264 189 D HA -0.130 4.514 4.640 0.007 0.000 0.208 189 D C 1.545 177.896 176.300 0.084 0.000 0.966 189 D CA 1.567 55.660 54.000 0.154 0.000 0.864 189 D CB -1.065 39.803 40.800 0.113 0.000 0.933 189 D HN 0.046 nan 8.370 nan 0.000 0.499 190 T N -0.051 114.551 114.554 0.081 0.000 2.851 190 T HA -0.027 4.327 4.350 0.007 0.000 0.262 190 T C 1.405 176.014 174.700 -0.152 0.000 1.043 190 T CA 0.605 62.721 62.100 0.026 0.000 1.140 190 T CB -0.563 68.393 68.868 0.147 0.000 0.872 190 T HN 0.154 nan 8.240 nan 0.000 0.446 191 F N 2.527 122.127 119.950 -0.584 0.000 2.065 191 F HA -0.198 4.332 4.527 0.004 0.000 0.298 191 F C 2.213 177.850 175.800 -0.272 0.000 1.112 191 F CA 1.088 58.542 58.000 -0.910 0.000 1.212 191 F CB -0.817 37.511 39.000 -1.120 0.000 0.975 191 F HN -0.091 nan 8.300 nan 0.000 0.476 192 V N 0.597 120.447 119.914 -0.106 0.000 2.392 192 V HA -0.326 3.798 4.120 0.007 0.000 0.249 192 V C 2.271 178.269 176.094 -0.160 0.000 1.059 192 V CA 2.356 64.584 62.300 -0.120 0.000 1.051 192 V CB -0.820 31.022 31.823 0.031 0.000 0.658 192 V HN 0.407 nan 8.190 nan 0.000 0.455 193 E N 0.148 120.279 120.200 -0.115 0.000 2.051 193 E HA -0.194 4.160 4.350 0.007 0.000 0.192 193 E C 2.152 178.676 176.600 -0.126 0.000 0.991 193 E CA 1.482 57.829 56.400 -0.089 0.000 0.799 193 E CB -0.224 29.449 29.700 -0.045 0.000 0.748 193 E HN 0.543 nan 8.360 nan 0.000 0.449 194 L N -1.043 120.084 121.223 -0.160 0.000 2.179 194 L HA -0.074 4.270 4.340 0.007 0.000 0.208 194 L C 1.434 178.117 176.870 -0.312 0.000 1.096 194 L CA 0.858 55.594 54.840 -0.173 0.000 0.779 194 L CB -0.022 41.999 42.059 -0.063 0.000 0.922 194 L HN 0.116 nan 8.230 nan 0.000 0.443 195 Y N -0.322 119.672 120.300 -0.510 0.000 2.500 195 Y HA 0.370 4.924 4.550 0.007 0.000 0.246 195 Y C 1.374 177.036 175.900 -0.397 0.000 1.146 195 Y CA -0.615 57.173 58.100 -0.519 0.000 1.230 195 Y CB 0.374 38.254 38.460 -0.968 0.000 1.214 195 Y HN -0.024 nan 8.280 nan 0.000 0.526 196 G N 0.000 108.680 108.800 -0.201 0.000 5.446 196 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 196 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 196 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925