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 3hoi_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX AERTIQLPKP DXNRAGLLXK ALSERHSTRE DATA SEQUENCE YASKALSNTD LSDLLWAANG INRSSEGKRT APSAXNRQDI DIYVVLPQGT DATA SEQUENCE YLYDAKGHKL NLISEGDHRS AVAGGQAFVN NAPVSLVLVS DLSKLGDAKS DATA SEQUENCE NHVQLXGAXD AGIVSQNISL FCSAARLATV PRASXDLVRL KAALKLKDTQ DATA SEQUENCE XPXXNHPVGY FK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.114 45.100 0.023 0.000 0.502 21 E N 1.024 121.317 120.200 0.155 0.000 2.529 21 E HA 0.029 4.365 4.350 -0.023 0.000 0.259 21 E C 0.900 177.622 176.600 0.202 0.000 0.966 21 E CA 0.082 56.571 56.400 0.149 0.000 0.937 21 E CB 0.692 30.471 29.700 0.133 0.000 0.923 21 E HN 0.558 nan 8.360 nan 0.000 0.468 22 R N 1.033 121.606 120.500 0.122 0.000 2.115 22 R HA -0.035 4.291 4.340 -0.023 0.000 0.230 22 R C 0.238 176.643 176.300 0.176 0.000 1.111 22 R CA 0.981 57.142 56.100 0.103 0.000 0.976 22 R CB 0.298 30.628 30.300 0.051 0.000 0.870 22 R HN 0.365 nan 8.270 nan 0.000 0.445 23 T N 0.210 114.861 114.554 0.162 0.000 2.937 23 T HA 0.407 4.743 4.350 -0.023 0.000 0.297 23 T C -0.492 174.253 174.700 0.074 0.000 0.991 23 T CA -0.579 61.603 62.100 0.137 0.000 0.990 23 T CB 2.016 70.924 68.868 0.066 0.000 0.991 23 T HN -0.037 nan 8.240 nan 0.000 0.440 24 I N 3.249 123.814 120.570 -0.009 0.000 2.304 24 I HA 0.273 4.429 4.170 -0.023 0.000 0.291 24 I C 0.247 176.326 176.117 -0.063 0.000 1.018 24 I CA -0.661 60.574 61.300 -0.108 0.000 1.260 24 I CB 1.233 39.044 38.000 -0.316 0.000 1.390 24 I HN 0.418 nan 8.210 nan 0.000 0.475 25 Q N 7.097 126.880 119.800 -0.028 0.000 2.294 25 Q HA 0.423 4.749 4.340 -0.023 0.000 0.257 25 Q C -1.154 174.846 176.000 -0.001 0.000 0.955 25 Q CA 0.039 55.839 55.803 -0.005 0.000 0.936 25 Q CB 0.896 29.639 28.738 0.008 0.000 1.188 25 Q HN 0.548 nan 8.270 nan 0.000 0.420 26 L N 6.889 128.127 121.223 0.024 0.000 2.379 26 L HA 0.577 4.904 4.340 -0.023 0.000 0.269 26 L C -1.845 175.082 176.870 0.095 0.000 1.084 26 L CA -2.203 52.673 54.840 0.059 0.000 0.802 26 L CB 1.081 43.202 42.059 0.102 0.000 1.175 26 L HN 0.650 nan 8.230 nan 0.000 0.448 27 P HA -0.013 nan 4.420 nan 0.000 0.272 27 P C -0.657 176.672 177.300 0.048 0.000 1.240 27 P CA -0.539 62.589 63.100 0.048 0.000 0.791 27 P CB 0.654 32.369 31.700 0.024 0.000 0.978 28 K N 2.304 122.693 120.400 -0.018 0.000 2.472 28 K HA 0.131 4.437 4.320 -0.023 0.000 0.280 28 K C -1.985 174.500 176.600 -0.192 0.000 1.028 28 K CA -1.074 55.149 56.287 -0.107 0.000 1.045 28 K CB -1.174 31.264 32.500 -0.104 0.000 0.902 28 K HN 0.448 nan 8.250 nan 0.000 0.478 29 P HA 0.122 nan 4.420 nan 0.000 0.271 29 P C -0.487 176.574 177.300 -0.398 0.000 1.218 29 P CA -0.198 62.653 63.100 -0.415 0.000 0.780 29 P CB 0.645 31.927 31.700 -0.697 0.000 0.901 33 R N 1.641 122.149 120.500 0.014 0.000 2.537 33 R HA 0.365 4.691 4.340 -0.023 0.000 0.280 33 R C 0.349 176.672 176.300 0.038 0.000 1.058 33 R CA 0.291 56.417 56.100 0.043 0.000 1.057 33 R CB 0.658 31.021 30.300 0.104 0.000 0.973 33 R HN 0.163 nan 8.270 nan 0.000 0.438 34 A N 2.504 125.338 122.820 0.023 0.000 2.466 34 A HA 0.461 4.767 4.320 -0.023 0.000 0.238 34 A C 0.290 177.875 177.584 0.001 0.000 1.074 34 A CA 0.542 52.586 52.037 0.012 0.000 0.774 34 A CB 0.371 19.375 19.000 0.007 0.000 1.015 34 A HN 0.975 nan 8.150 nan 0.000 0.498 35 G N 0.284 109.085 108.800 0.001 0.000 2.897 35 G HA2 0.354 4.301 3.960 -0.023 0.000 0.392 35 G HA3 0.354 4.301 3.960 -0.023 0.000 0.392 35 G C -1.082 173.822 174.900 0.006 0.000 1.263 35 G CA -0.870 44.223 45.100 -0.010 0.000 1.185 35 G HN 0.755 nan 8.290 nan 0.000 0.573 36 L N 2.509 123.737 121.223 0.007 0.000 2.349 36 L HA 0.608 4.934 4.340 -0.023 0.000 0.275 36 L C 1.185 178.066 176.870 0.019 0.000 1.115 36 L CA -0.672 54.177 54.840 0.016 0.000 0.820 36 L CB 1.117 43.183 42.059 0.012 0.000 1.135 36 L HN 0.751 nan 8.230 nan 0.000 0.445 40 A N 1.879 124.712 122.820 0.023 0.000 1.908 40 A HA -0.075 4.231 4.320 -0.023 0.000 0.218 40 A C 1.916 179.528 177.584 0.048 0.000 1.181 40 A CA 1.544 53.600 52.037 0.032 0.000 0.627 40 A CB -0.617 18.397 19.000 0.022 0.000 0.818 40 A HN 0.281 nan 8.150 nan 0.000 0.445 41 L N -0.849 120.398 121.223 0.041 0.000 2.017 41 L HA -0.169 4.157 4.340 -0.023 0.000 0.208 41 L C 2.914 179.811 176.870 0.046 0.000 1.073 41 L CA 1.568 56.434 54.840 0.044 0.000 0.745 41 L CB -0.451 41.629 42.059 0.035 0.000 0.894 41 L HN 0.478 nan 8.230 nan 0.000 0.432 42 S N -0.430 115.290 115.700 0.034 0.000 2.383 42 S HA -0.195 4.261 4.470 -0.023 0.000 0.229 42 S C 1.639 176.260 174.600 0.035 0.000 1.030 42 S CA 1.472 59.687 58.200 0.026 0.000 1.002 42 S CB -0.108 63.098 63.200 0.011 0.000 0.829 42 S HN 0.477 nan 8.310 nan 0.000 0.467 43 E N 0.036 120.271 120.200 0.058 0.000 2.481 43 E HA 0.132 4.468 4.350 -0.023 0.000 0.198 43 E C 0.267 177.009 176.600 0.236 0.000 1.027 43 E CA -0.345 56.113 56.400 0.096 0.000 0.900 43 E CB 0.287 30.033 29.700 0.076 0.000 0.993 43 E HN 0.112 nan 8.360 nan 0.000 0.482 44 R N 2.538 123.142 120.500 0.173 0.000 2.421 44 R HA 0.015 4.341 4.340 -0.023 0.000 0.305 44 R C -0.583 175.870 176.300 0.254 0.000 1.039 44 R CA 0.775 56.983 56.100 0.179 0.000 1.003 44 R CB -0.318 30.046 30.300 0.107 0.000 0.959 44 R HN 0.291 nan 8.270 nan 0.000 0.427 45 H N -0.722 118.399 119.070 0.085 0.000 3.003 45 H HA 0.266 4.807 4.556 -0.025 0.000 0.327 45 H C -1.496 173.885 175.328 0.088 0.000 1.353 45 H CA -0.706 55.386 56.048 0.073 0.000 1.142 45 H CB 0.661 30.458 29.762 0.059 0.000 1.864 45 H HN 0.323 nan 8.280 nan 0.000 0.529 46 S N 0.762 116.482 115.700 0.034 0.000 2.537 46 S HA 0.494 4.950 4.470 -0.023 0.000 0.275 46 S C -0.377 174.190 174.600 -0.054 0.000 1.272 46 S CA -0.253 57.924 58.200 -0.038 0.000 1.050 46 S CB 0.886 64.090 63.200 0.006 0.000 0.961 46 S HN 0.567 nan 8.310 nan 0.000 0.496 47 T N 3.068 117.554 114.554 -0.114 0.000 2.881 47 T HA 0.404 4.740 4.350 -0.023 0.000 0.290 47 T C 0.296 174.847 174.700 -0.249 0.000 1.000 47 T CA -0.782 61.234 62.100 -0.140 0.000 0.978 47 T CB 1.327 70.117 68.868 -0.130 0.000 0.997 47 T HN 0.470 nan 8.240 nan 0.000 0.443 48 R N 1.229 121.484 120.500 -0.409 0.000 2.613 48 R HA 0.307 4.633 4.340 -0.023 0.000 0.361 48 R C -0.124 175.827 176.300 -0.583 0.000 1.072 48 R CA -0.178 55.544 56.100 -0.631 0.000 1.089 48 R CB 0.890 30.492 30.300 -1.163 0.000 1.343 48 R HN 0.576 nan 8.270 nan 0.000 0.571 49 E N 0.067 119.769 120.200 -0.830 0.000 2.356 49 E HA 0.399 4.736 4.350 -0.023 0.000 0.275 49 E C -1.546 174.458 176.600 -0.995 0.000 0.904 49 E CA -0.813 55.222 56.400 -0.609 0.000 0.757 49 E CB 2.283 31.834 29.700 -0.249 0.000 1.232 49 E HN -0.054 nan 8.360 nan 0.000 0.442 50 Y N -0.441 119.889 120.300 0.050 0.000 2.544 50 Y HA 0.494 5.028 4.550 -0.027 0.000 0.342 50 Y C 0.070 176.009 175.900 0.065 0.000 1.062 50 Y CA -1.134 56.983 58.100 0.028 0.000 1.023 50 Y CB 1.558 40.026 38.460 0.012 0.000 1.308 50 Y HN 0.635 nan 8.280 nan 0.000 0.457 51 A N 0.766 123.717 122.820 0.218 0.000 2.492 51 A HA 0.299 4.605 4.320 -0.023 0.000 0.236 51 A C 1.243 178.945 177.584 0.196 0.000 1.078 51 A CA 0.451 52.609 52.037 0.201 0.000 0.773 51 A CB -0.049 19.094 19.000 0.239 0.000 1.023 51 A HN 1.025 nan 8.150 nan 0.000 0.504 52 S N 0.639 116.428 115.700 0.148 0.000 2.446 52 S HA -0.038 4.418 4.470 -0.023 0.000 0.225 52 S C 0.834 175.504 174.600 0.117 0.000 1.016 52 S CA 0.701 58.972 58.200 0.118 0.000 0.943 52 S CB -0.516 62.737 63.200 0.088 0.000 0.786 52 S HN 0.872 nan 8.310 nan 0.000 0.508 53 K N 1.749 122.238 120.400 0.150 0.000 2.355 53 K HA 0.544 4.850 4.320 -0.023 0.000 0.270 53 K C 0.109 176.821 176.600 0.187 0.000 1.003 53 K CA -0.189 56.189 56.287 0.153 0.000 0.957 53 K CB 0.428 33.013 32.500 0.141 0.000 0.939 53 K HN 0.142 nan 8.250 nan 0.000 0.482 54 A N 4.061 126.961 122.820 0.133 0.000 2.483 54 A HA 0.170 4.476 4.320 -0.023 0.000 0.238 54 A C 0.281 177.972 177.584 0.179 0.000 1.070 54 A CA -0.636 51.460 52.037 0.098 0.000 0.770 54 A CB -0.037 19.000 19.000 0.063 0.000 1.008 54 A HN 0.732 nan 8.150 nan 0.000 0.497 55 L N 2.078 123.329 121.223 0.047 0.000 2.485 55 L HA 0.109 4.435 4.340 -0.023 0.000 0.275 55 L C 1.344 178.301 176.870 0.145 0.000 1.207 55 L CA -0.158 54.706 54.840 0.039 0.000 0.855 55 L CB 0.434 42.418 42.059 -0.125 0.000 1.114 55 L HN 0.977 nan 8.230 nan 0.000 0.485 56 S N 1.416 117.264 115.700 0.247 0.000 2.576 56 S HA 0.004 4.460 4.470 -0.023 0.000 0.272 56 S C 0.744 175.393 174.600 0.082 0.000 1.352 56 S CA -0.321 57.968 58.200 0.148 0.000 1.021 56 S CB 0.482 63.777 63.200 0.158 0.000 0.887 56 S HN 0.658 nan 8.310 nan 0.000 0.542 57 N N 0.687 119.416 118.700 0.050 0.000 2.309 57 N HA -0.052 4.674 4.740 -0.023 0.000 0.182 57 N C 1.560 177.094 175.510 0.040 0.000 1.018 57 N CA 1.339 54.403 53.050 0.024 0.000 0.876 57 N CB -0.337 38.155 38.487 0.008 0.000 0.972 57 N HN 0.667 nan 8.380 nan 0.000 0.434 58 T N 0.615 115.204 114.554 0.059 0.000 2.708 58 T HA -0.108 4.228 4.350 -0.023 0.000 0.266 58 T C 1.035 175.791 174.700 0.094 0.000 1.037 58 T CA 1.190 63.330 62.100 0.068 0.000 1.146 58 T CB -0.240 68.671 68.868 0.071 0.000 0.865 58 T HN 0.214 nan 8.240 nan 0.000 0.435 59 D N 0.781 121.257 120.400 0.127 0.000 2.144 59 D HA -0.010 4.616 4.640 -0.023 0.000 0.200 59 D C 1.996 178.336 176.300 0.067 0.000 0.978 59 D CA 0.466 54.568 54.000 0.169 0.000 0.833 59 D CB -0.422 40.507 40.800 0.214 0.000 0.961 59 D HN 0.170 nan 8.370 nan 0.000 0.470 60 L N 0.482 121.711 121.223 0.009 0.000 2.056 60 L HA -0.095 4.231 4.340 -0.023 0.000 0.207 60 L C 2.241 179.061 176.870 -0.083 0.000 1.078 60 L CA 1.481 56.281 54.840 -0.068 0.000 0.749 60 L CB -0.829 41.186 42.059 -0.074 0.000 0.901 60 L HN -0.108 nan 8.230 nan 0.000 0.433 61 S N -0.772 114.933 115.700 0.008 0.000 2.348 61 S HA -0.197 4.259 4.470 -0.023 0.000 0.221 61 S C 1.704 176.387 174.600 0.139 0.000 1.033 61 S CA 1.603 59.896 58.200 0.156 0.000 1.010 61 S CB -0.395 62.911 63.200 0.176 0.000 0.891 61 S HN 0.589 nan 8.310 nan 0.000 0.442 62 D N 1.043 121.432 120.400 -0.019 0.000 2.117 62 D HA -0.065 4.561 4.640 -0.023 0.000 0.197 62 D C 1.902 177.835 176.300 -0.613 0.000 0.987 62 D CA 0.848 54.768 54.000 -0.133 0.000 0.829 62 D CB -0.599 40.243 40.800 0.071 0.000 0.961 62 D HN 0.367 nan 8.370 nan 0.000 0.460 63 L N 0.546 121.276 121.223 -0.822 0.000 2.012 63 L HA -0.141 4.185 4.340 -0.023 0.000 0.210 63 L C 2.069 178.608 176.870 -0.551 0.000 1.073 63 L CA 1.566 55.809 54.840 -0.994 0.000 0.748 63 L CB -0.637 41.151 42.059 -0.453 0.000 0.891 63 L HN 0.025 nan 8.230 nan 0.000 0.431 64 L N -2.082 118.899 121.223 -0.403 0.000 2.056 64 L HA -0.217 4.109 4.340 -0.023 0.000 0.207 64 L C 2.408 179.075 176.870 -0.339 0.000 1.078 64 L CA 1.630 56.130 54.840 -0.567 0.000 0.749 64 L CB -0.755 40.717 42.059 -0.978 0.000 0.901 64 L HN 0.529 nan 8.230 nan 0.000 0.433 65 W N 0.844 122.077 121.300 -0.112 0.000 2.355 65 W HA -0.201 4.444 4.660 -0.024 0.000 0.309 65 W C 2.546 179.013 176.519 -0.087 0.000 1.206 65 W CA 1.761 59.130 57.345 0.040 0.000 1.284 65 W CB -0.164 29.233 29.460 -0.105 0.000 1.145 65 W HN 0.098 nan 8.180 nan 0.000 0.502 66 A N 0.862 123.615 122.820 -0.112 0.000 1.908 66 A HA -0.134 4.172 4.320 -0.023 0.000 0.218 66 A C 2.112 179.512 177.584 -0.307 0.000 1.181 66 A CA 2.839 54.726 52.037 -0.250 0.000 0.627 66 A CB -1.604 17.309 19.000 -0.146 0.000 0.818 66 A HN 0.445 nan 8.150 nan 0.000 0.445 67 A N -0.991 121.660 122.820 -0.282 0.000 1.865 67 A HA -0.124 4.182 4.320 -0.023 0.000 0.217 67 A C 1.521 178.987 177.584 -0.197 0.000 1.191 67 A CA 2.127 54.028 52.037 -0.228 0.000 0.623 67 A CB -0.262 18.589 19.000 -0.247 0.000 0.826 67 A HN 0.571 nan 8.150 nan 0.000 0.444 68 N N -1.972 116.614 118.700 -0.190 0.000 2.528 68 N HA 0.185 4.911 4.740 -0.023 0.000 0.266 68 N C -0.096 175.391 175.510 -0.040 0.000 1.528 68 N CA 0.612 53.597 53.050 -0.108 0.000 0.959 68 N CB -0.159 38.319 38.487 -0.014 0.000 1.430 68 N HN 0.404 nan 8.380 nan 0.000 0.511 69 G N 0.157 108.800 108.800 -0.261 0.000 2.599 69 G HA2 0.428 4.374 3.960 -0.023 0.000 0.264 69 G HA3 0.428 4.374 3.960 -0.023 0.000 0.264 69 G C 0.044 174.824 174.900 -0.199 0.000 1.200 69 G CA -0.478 44.507 45.100 -0.193 0.000 0.896 69 G HN 0.287 nan 8.290 nan 0.000 0.536 70 I N 1.470 122.079 120.570 0.066 0.000 2.379 70 I HA 0.058 4.214 4.170 -0.023 0.000 0.290 70 I C 0.776 177.039 176.117 0.242 0.000 1.063 70 I CA -0.492 60.868 61.300 0.101 0.000 1.351 70 I CB 1.146 39.216 38.000 0.115 0.000 1.410 70 I HN 0.643 nan 8.210 nan 0.000 0.505 71 N N 6.251 125.026 118.700 0.126 0.000 2.254 71 N HA 0.026 4.752 4.740 -0.023 0.000 0.190 71 N C 0.213 175.816 175.510 0.156 0.000 1.107 71 N CA -0.010 53.180 53.050 0.233 0.000 0.869 71 N CB 0.440 39.007 38.487 0.133 0.000 0.983 71 N HN 0.451 nan 8.380 nan 0.000 0.487 72 R N 0.047 120.605 120.500 0.097 0.000 2.487 72 R HA 0.374 4.700 4.340 -0.023 0.000 0.288 72 R C 0.037 176.370 176.300 0.055 0.000 1.394 72 R CA -0.204 55.936 56.100 0.067 0.000 1.155 72 R CB 1.220 31.546 30.300 0.043 0.000 1.156 72 R HN -0.035 nan 8.270 nan 0.000 0.553 73 S N 0.235 115.970 115.700 0.058 0.000 2.356 73 S HA -0.197 4.259 4.470 -0.023 0.000 0.223 73 S C 1.911 176.528 174.600 0.029 0.000 1.032 73 S CA 2.011 60.239 58.200 0.046 0.000 1.005 73 S CB 0.017 63.240 63.200 0.039 0.000 0.867 73 S HN 0.710 nan 8.310 nan 0.000 0.449 74 S N 1.881 117.595 115.700 0.024 0.000 2.399 74 S HA -0.083 4.373 4.470 -0.023 0.000 0.231 74 S C 1.462 176.071 174.600 0.014 0.000 1.022 74 S CA 0.918 59.128 58.200 0.017 0.000 0.983 74 S CB -0.406 62.803 63.200 0.015 0.000 0.803 74 S HN 0.603 nan 8.310 nan 0.000 0.480 75 E N 0.830 121.040 120.200 0.017 0.000 2.447 75 E HA 0.260 4.596 4.350 -0.023 0.000 0.195 75 E C 1.251 177.856 176.600 0.009 0.000 1.028 75 E CA 0.174 56.582 56.400 0.012 0.000 0.876 75 E CB -0.188 29.520 29.700 0.013 0.000 0.885 75 E HN 0.676 nan 8.360 nan 0.000 0.500 76 G N 2.502 111.311 108.800 0.014 0.000 2.179 76 G HA2 -0.319 3.627 3.960 -0.023 0.000 0.257 76 G HA3 -0.319 3.627 3.960 -0.023 0.000 0.257 76 G C 0.050 174.953 174.900 0.004 0.000 1.010 76 G CA 0.604 45.709 45.100 0.009 0.000 0.736 76 G HN 0.144 nan 8.290 nan 0.000 0.513 77 K N -0.439 119.965 120.400 0.008 0.000 2.090 77 K HA 0.695 5.001 4.320 -0.023 0.000 0.249 77 K C 0.623 177.216 176.600 -0.012 0.000 0.995 77 K CA -0.824 55.461 56.287 -0.003 0.000 0.914 77 K CB 0.745 33.244 32.500 -0.001 0.000 1.057 77 K HN 0.101 nan 8.250 nan 0.000 0.462 78 R N -0.011 120.466 120.500 -0.038 0.000 2.902 78 R HA 0.186 4.512 4.340 -0.023 0.000 0.258 78 R C 1.185 177.407 176.300 -0.130 0.000 1.071 78 R CA -0.500 55.549 56.100 -0.085 0.000 1.024 78 R CB 0.777 31.030 30.300 -0.078 0.000 1.184 78 R HN 0.882 nan 8.270 nan 0.000 0.492 79 T N -1.884 112.522 114.554 -0.247 0.000 2.833 79 T HA -0.009 4.327 4.350 -0.023 0.000 0.269 79 T C 0.964 175.563 174.700 -0.170 0.000 1.054 79 T CA 0.872 62.802 62.100 -0.284 0.000 1.135 79 T CB 0.030 68.587 68.868 -0.519 0.000 0.869 79 T HN 0.582 nan 8.240 nan 0.000 0.466 80 A N 3.704 126.440 122.820 -0.140 0.000 2.260 80 A HA 0.651 4.957 4.320 -0.023 0.000 0.308 80 A C -2.221 175.328 177.584 -0.059 0.000 1.254 80 A CA -2.032 49.953 52.037 -0.087 0.000 0.874 80 A CB 0.557 19.511 19.000 -0.077 0.000 1.153 80 A HN 0.335 nan 8.150 nan 0.000 0.527 81 P HA 0.298 nan 4.420 nan 0.000 0.272 81 P C -0.278 177.009 177.300 -0.023 0.000 1.240 81 P CA 0.000 63.084 63.100 -0.028 0.000 0.791 81 P CB 1.059 32.748 31.700 -0.019 0.000 0.978 82 S N -1.015 114.675 115.700 -0.017 0.000 2.579 82 S HA 0.723 5.179 4.470 -0.023 0.000 0.272 82 S C -0.197 174.398 174.600 -0.008 0.000 1.141 82 S CA -0.833 57.359 58.200 -0.014 0.000 0.843 82 S CB 1.248 64.439 63.200 -0.014 0.000 1.122 82 S HN 0.649 nan 8.310 nan 0.000 0.468 86 R N 0.765 121.263 120.500 -0.003 0.000 2.276 86 R HA 0.146 4.472 4.340 -0.023 0.000 0.203 86 R C -0.125 176.171 176.300 -0.007 0.000 1.017 86 R CA 0.330 56.429 56.100 -0.003 0.000 1.010 86 R CB -0.256 30.045 30.300 0.001 0.000 0.900 86 R HN 0.482 nan 8.270 nan 0.000 0.469 87 Q N 1.269 121.063 119.800 -0.010 0.000 2.452 87 Q HA -0.161 4.165 4.340 -0.023 0.000 0.318 87 Q C 0.182 176.176 176.000 -0.011 0.000 1.386 87 Q CA 0.837 56.631 55.803 -0.014 0.000 0.872 87 Q CB -0.886 27.840 28.738 -0.020 0.000 1.151 87 Q HN 0.544 nan 8.270 nan 0.000 0.417 88 D N -0.574 119.823 120.400 -0.005 0.000 2.317 88 D HA -0.075 4.551 4.640 -0.023 0.000 0.211 88 D C 0.587 176.893 176.300 0.011 0.000 0.966 88 D CA 0.367 54.369 54.000 0.002 0.000 0.876 88 D CB 0.276 41.077 40.800 0.002 0.000 0.927 88 D HN 0.312 nan 8.370 nan 0.000 0.519 89 I N 2.503 123.078 120.570 0.009 0.000 2.337 89 I HA 0.161 4.317 4.170 -0.023 0.000 0.291 89 I C 0.176 176.308 176.117 0.026 0.000 1.046 89 I CA -0.456 60.859 61.300 0.023 0.000 1.324 89 I CB 0.780 38.790 38.000 0.017 0.000 1.409 89 I HN -0.179 nan 8.210 nan 0.000 0.494 90 D N 7.109 127.537 120.400 0.047 0.000 2.175 90 D HA 0.474 5.100 4.640 -0.023 0.000 0.248 90 D C -0.001 176.331 176.300 0.053 0.000 1.047 90 D CA -0.215 53.794 54.000 0.014 0.000 0.883 90 D CB 2.519 43.318 40.800 -0.002 0.000 1.180 90 D HN 0.293 nan 8.370 nan 0.000 0.438 91 I N 2.743 123.314 120.570 0.001 0.000 2.354 91 I HA 0.177 4.333 4.170 -0.023 0.000 0.286 91 I C -0.652 175.445 176.117 -0.033 0.000 1.007 91 I CA -0.746 60.580 61.300 0.042 0.000 1.167 91 I CB 0.607 38.623 38.000 0.026 0.000 1.320 91 I HN 0.135 nan 8.210 nan 0.000 0.458 92 Y N 5.154 125.480 120.300 0.043 0.000 2.323 92 Y HA 0.431 4.966 4.550 -0.024 0.000 0.331 92 Y C 0.187 176.113 175.900 0.043 0.000 1.092 92 Y CA -0.632 57.498 58.100 0.050 0.000 1.150 92 Y CB 1.627 40.102 38.460 0.026 0.000 1.200 92 Y HN 0.189 nan 8.280 nan 0.000 0.472 93 V N 4.727 124.758 119.914 0.195 0.000 2.350 93 V HA 0.293 4.399 4.120 -0.023 0.000 0.285 93 V C -0.646 175.555 176.094 0.177 0.000 1.014 93 V CA -0.909 61.467 62.300 0.128 0.000 0.831 93 V CB 1.218 33.082 31.823 0.068 0.000 1.000 93 V HN 0.494 nan 8.190 nan 0.000 0.433 94 V N 7.351 127.336 119.914 0.118 0.000 2.318 94 V HA 0.447 4.553 4.120 -0.023 0.000 0.271 94 V C 0.012 176.151 176.094 0.074 0.000 1.030 94 V CA -0.159 62.211 62.300 0.117 0.000 0.844 94 V CB 0.994 32.866 31.823 0.081 0.000 1.015 94 V HN 0.628 nan 8.190 nan 0.000 0.460 95 L N 6.326 127.615 121.223 0.111 0.000 2.313 95 L HA 0.481 4.807 4.340 -0.023 0.000 0.268 95 L C -1.393 175.501 176.870 0.041 0.000 1.010 95 L CA -1.904 52.975 54.840 0.066 0.000 0.814 95 L CB 2.034 44.151 42.059 0.096 0.000 1.304 95 L HN 0.296 nan 8.230 nan 0.000 0.441 96 P HA -0.215 nan 4.420 nan 0.000 0.216 96 P C 0.969 178.261 177.300 -0.013 0.000 1.150 96 P CA 1.122 64.214 63.100 -0.013 0.000 0.843 96 P CB 0.081 31.776 31.700 -0.008 0.000 0.787 97 Q N -0.534 119.288 119.800 0.037 0.000 2.398 97 Q HA 0.176 4.502 4.340 -0.023 0.000 0.204 97 Q C 0.704 176.742 176.000 0.064 0.000 0.932 97 Q CA 1.245 57.077 55.803 0.050 0.000 0.916 97 Q CB 0.138 28.926 28.738 0.083 0.000 1.024 97 Q HN 0.148 nan 8.270 nan 0.000 0.504 98 G N -0.156 108.710 108.800 0.110 0.000 2.355 98 G HA2 0.287 4.233 3.960 -0.023 0.000 0.296 98 G HA3 0.287 4.233 3.960 -0.023 0.000 0.296 98 G C -1.571 173.411 174.900 0.136 0.000 1.507 98 G CA -0.638 44.498 45.100 0.060 0.000 0.823 98 G HN -0.054 nan 8.290 nan 0.000 0.569 99 T N 0.957 115.546 114.554 0.058 0.000 2.795 99 T HA 0.656 4.992 4.350 -0.023 0.000 0.282 99 T C -1.065 173.588 174.700 -0.080 0.000 0.980 99 T CA 0.173 62.344 62.100 0.119 0.000 1.012 99 T CB 0.653 69.622 68.868 0.168 0.000 0.936 99 T HN 0.336 nan 8.240 nan 0.000 0.457 100 Y N 1.380 121.745 120.300 0.110 0.000 2.598 100 Y HA 0.692 5.229 4.550 -0.021 0.000 0.340 100 Y C -0.398 175.516 175.900 0.023 0.000 1.038 100 Y CA -1.443 56.693 58.100 0.060 0.000 1.100 100 Y CB 1.344 39.818 38.460 0.024 0.000 1.281 100 Y HN 0.384 nan 8.280 nan 0.000 0.488 101 L N 2.124 123.387 121.223 0.066 0.000 2.305 101 L HA 0.417 4.743 4.340 -0.023 0.000 0.284 101 L C -1.333 175.501 176.870 -0.059 0.000 1.013 101 L CA -0.985 53.726 54.840 -0.214 0.000 0.819 101 L CB 0.481 42.323 42.059 -0.361 0.000 1.227 101 L HN 0.543 nan 8.230 nan 0.000 0.417 102 Y N 3.907 124.087 120.300 -0.200 0.000 2.544 102 Y HA 0.260 4.797 4.550 -0.022 0.000 0.330 102 Y C -0.369 175.437 175.900 -0.156 0.000 1.136 102 Y CA -0.249 57.749 58.100 -0.170 0.000 1.417 102 Y CB 0.382 38.739 38.460 -0.173 0.000 1.229 102 Y HN 0.742 nan 8.280 nan 0.000 0.532 103 D N 5.067 125.156 120.400 -0.520 0.000 2.427 103 D HA 0.416 5.042 4.640 -0.023 0.000 0.226 103 D C 0.420 176.234 176.300 -0.810 0.000 1.076 103 D CA 0.093 53.773 54.000 -0.533 0.000 0.849 103 D CB 1.215 41.867 40.800 -0.246 0.000 1.052 103 D HN 0.673 nan 8.370 nan 0.000 0.515 104 A N 3.221 125.522 122.820 -0.865 0.000 1.968 104 A HA -0.097 4.209 4.320 -0.023 0.000 0.217 104 A C 2.136 179.644 177.584 -0.127 0.000 1.169 104 A CA 0.772 52.478 52.037 -0.551 0.000 0.638 104 A CB -0.095 18.738 19.000 -0.279 0.000 0.812 104 A HN 0.431 nan 8.150 nan 0.000 0.446 105 K N -0.976 119.343 120.400 -0.134 0.000 2.147 105 K HA -0.045 4.261 4.320 -0.023 0.000 0.205 105 K C 1.842 178.434 176.600 -0.012 0.000 1.049 105 K CA 1.048 57.308 56.287 -0.045 0.000 0.936 105 K CB -0.846 31.622 32.500 -0.054 0.000 0.722 105 K HN 0.685 nan 8.250 nan 0.000 0.446 106 G N -1.296 107.483 108.800 -0.036 0.000 3.277 106 G HA2 0.033 3.979 3.960 -0.023 0.000 0.243 106 G HA3 0.033 3.979 3.960 -0.023 0.000 0.243 106 G C -0.092 174.858 174.900 0.082 0.000 1.107 106 G CA -0.202 44.906 45.100 0.013 0.000 0.771 106 G HN 0.586 nan 8.290 nan 0.000 0.544 107 H N 0.835 119.905 119.070 0.000 0.000 2.284 107 H HA -0.217 4.324 4.556 -0.025 0.000 0.322 107 H C 0.630 176.015 175.328 0.095 0.000 0.973 107 H CA 1.488 57.600 56.048 0.106 0.000 1.076 107 H CB -0.825 29.026 29.762 0.147 0.000 1.596 107 H HN 0.635 nan 8.280 nan 0.000 0.361 108 K N 0.371 120.731 120.400 -0.067 0.000 2.495 108 K HA 0.664 4.970 4.320 -0.023 0.000 0.268 108 K C -1.337 175.245 176.600 -0.031 0.000 1.008 108 K CA -1.207 55.056 56.287 -0.041 0.000 0.882 108 K CB 1.937 34.428 32.500 -0.015 0.000 1.443 108 K HN 0.109 nan 8.250 nan 0.000 0.447 109 L N 1.634 122.849 121.223 -0.013 0.000 2.356 109 L HA 0.433 4.759 4.340 -0.023 0.000 0.277 109 L C -0.896 176.089 176.870 0.193 0.000 0.996 109 L CA -1.057 53.814 54.840 0.052 0.000 0.822 109 L CB 1.830 43.831 42.059 -0.097 0.000 1.256 109 L HN 0.599 nan 8.230 nan 0.000 0.413 110 N N 2.953 121.781 118.700 0.213 0.000 2.400 110 N HA 0.357 5.083 4.740 -0.023 0.000 0.288 110 N C -0.768 174.823 175.510 0.135 0.000 1.024 110 N CA -0.649 52.506 53.050 0.174 0.000 0.894 110 N CB 2.749 41.261 38.487 0.043 0.000 1.173 110 N HN 0.341 nan 8.380 nan 0.000 0.487 111 L N 3.203 124.419 121.223 -0.012 0.000 2.410 111 L HA 0.149 4.475 4.340 -0.023 0.000 0.273 111 L C 0.849 177.584 176.870 -0.225 0.000 1.152 111 L CA 0.414 54.987 54.840 -0.445 0.000 0.855 111 L CB 0.286 42.124 42.059 -0.368 0.000 1.129 111 L HN 0.508 nan 8.230 nan 0.000 0.463 112 I N 1.608 122.037 120.570 -0.234 0.000 3.194 112 I HA 0.202 4.358 4.170 -0.023 0.000 0.271 112 I C 0.495 176.560 176.117 -0.087 0.000 1.150 112 I CA 0.503 61.759 61.300 -0.075 0.000 1.440 112 I CB -0.315 37.720 38.000 0.058 0.000 1.276 112 I HN 0.545 nan 8.210 nan 0.000 0.457 113 S N 0.809 116.446 115.700 -0.105 0.000 2.547 113 S HA 0.340 4.796 4.470 -0.023 0.000 0.281 113 S C -0.340 174.261 174.600 0.001 0.000 1.118 113 S CA -0.628 57.554 58.200 -0.030 0.000 0.947 113 S CB 2.436 65.612 63.200 -0.040 0.000 1.053 113 S HN 0.089 nan 8.310 nan 0.000 0.482 114 E N 1.062 121.276 120.200 0.024 0.000 2.373 114 E HA 0.525 4.861 4.350 -0.023 0.000 0.263 114 E C 0.589 177.215 176.600 0.043 0.000 1.073 114 E CA 0.203 56.612 56.400 0.015 0.000 0.894 114 E CB 0.956 30.656 29.700 0.000 0.000 1.008 114 E HN 0.955 nan 8.360 nan 0.000 0.420 115 G N 2.171 110.932 108.800 -0.066 0.000 2.661 115 G HA2 -0.197 3.749 3.960 -0.023 0.000 0.685 115 G HA3 -0.197 3.749 3.960 -0.023 0.000 0.685 115 G C -1.052 173.572 174.900 -0.460 0.000 1.298 115 G CA -0.540 44.430 45.100 -0.217 0.000 0.855 115 G HN 0.592 nan 8.290 nan 0.000 0.560 116 D N -0.217 119.904 120.400 -0.464 0.000 2.347 116 D HA 0.482 5.108 4.640 -0.023 0.000 0.235 116 D C 0.761 176.754 176.300 -0.512 0.000 1.149 116 D CA -0.433 53.353 54.000 -0.357 0.000 0.850 116 D CB 0.186 40.881 40.800 -0.174 0.000 1.061 116 D HN 0.441 nan 8.370 nan 0.000 0.487 117 H N 3.585 122.644 119.070 -0.018 0.000 2.486 117 H HA 0.205 4.748 4.556 -0.023 0.000 0.284 117 H C 1.277 176.581 175.328 -0.040 0.000 1.103 117 H CA -0.121 55.908 56.048 -0.031 0.000 1.089 117 H CB 0.543 30.284 29.762 -0.035 0.000 1.603 117 H HN 0.399 nan 8.280 nan 0.000 0.557 118 R N 0.555 121.057 120.500 0.004 0.000 2.127 118 R HA -0.127 4.199 4.340 -0.023 0.000 0.238 118 R C 2.276 178.552 176.300 -0.039 0.000 1.134 118 R CA 1.591 57.675 56.100 -0.026 0.000 0.975 118 R CB 0.055 30.323 30.300 -0.054 0.000 0.865 118 R HN 0.225 nan 8.270 nan 0.000 0.447 119 S N 0.525 116.209 115.700 -0.027 0.000 2.423 119 S HA -0.066 4.390 4.470 -0.023 0.000 0.231 119 S C 2.178 176.758 174.600 -0.032 0.000 1.014 119 S CA 0.881 59.060 58.200 -0.036 0.000 0.965 119 S CB -0.024 63.161 63.200 -0.025 0.000 0.785 119 S HN 0.357 nan 8.310 nan 0.000 0.495 120 A N 1.378 124.194 122.820 -0.006 0.000 1.930 120 A HA 0.102 4.408 4.320 -0.023 0.000 0.217 120 A C 2.368 179.924 177.584 -0.045 0.000 1.175 120 A CA 1.559 53.584 52.037 -0.021 0.000 0.627 120 A CB -0.972 18.021 19.000 -0.012 0.000 0.815 120 A HN 0.484 nan 8.150 nan 0.000 0.443 121 V N -0.253 119.633 119.914 -0.047 0.000 2.453 121 V HA -0.184 3.922 4.120 -0.023 0.000 0.247 121 V C 3.009 179.041 176.094 -0.103 0.000 1.048 121 V CA 1.712 63.972 62.300 -0.068 0.000 1.049 121 V CB -1.179 30.607 31.823 -0.062 0.000 0.672 121 V HN 0.592 nan 8.190 nan 0.000 0.457 122 A N -0.566 122.181 122.820 -0.122 0.000 1.902 122 A HA 0.195 4.501 4.320 -0.023 0.000 0.217 122 A C 2.037 179.535 177.584 -0.142 0.000 1.181 122 A CA 1.915 53.843 52.037 -0.181 0.000 0.623 122 A CB -1.033 17.863 19.000 -0.173 0.000 0.818 122 A HN 0.985 nan 8.150 nan 0.000 0.443 123 G N -1.614 107.131 108.800 -0.092 0.000 2.622 123 G HA2 -0.181 3.765 3.960 -0.023 0.000 0.307 123 G HA3 -0.181 3.765 3.960 -0.023 0.000 0.307 123 G C 1.294 176.156 174.900 -0.062 0.000 1.226 123 G CA 0.679 45.739 45.100 -0.067 0.000 0.997 123 G HN 1.440 nan 8.290 nan 0.000 0.551 124 G N 0.013 108.783 108.800 -0.049 0.000 2.848 124 G HA2 0.327 4.273 3.960 -0.023 0.000 0.208 124 G HA3 0.327 4.273 3.960 -0.023 0.000 0.208 124 G C 0.801 175.681 174.900 -0.033 0.000 1.152 124 G CA 1.199 46.281 45.100 -0.031 0.000 0.789 124 G HN 0.712 nan 8.290 nan 0.000 0.531 125 Q N 0.319 120.067 119.800 -0.086 0.000 2.466 125 Q HA 0.520 4.846 4.340 -0.023 0.000 0.242 125 Q C 1.075 176.939 176.000 -0.227 0.000 1.046 125 Q CA -0.479 55.252 55.803 -0.119 0.000 0.841 125 Q CB 1.675 30.303 28.738 -0.183 0.000 1.193 125 Q HN 0.164 nan 8.270 nan 0.000 0.508 126 A N 2.818 125.596 122.820 -0.070 0.000 2.076 126 A HA -0.201 4.105 4.320 -0.023 0.000 0.220 126 A C 1.608 179.177 177.584 -0.026 0.000 1.160 126 A CA 1.227 53.235 52.037 -0.047 0.000 0.653 126 A CB -0.634 18.378 19.000 0.020 0.000 0.801 126 A HN 0.847 nan 8.150 nan 0.000 0.455 127 F N -0.330 119.652 119.950 0.054 0.000 2.250 127 F HA -0.116 4.396 4.527 -0.025 0.000 0.301 127 F C 1.650 177.524 175.800 0.123 0.000 1.077 127 F CA 1.276 59.332 58.000 0.094 0.000 1.348 127 F CB -1.142 37.918 39.000 0.099 0.000 1.040 127 F HN -0.030 nan 8.300 nan 0.000 0.509 128 V N 1.530 121.096 119.914 -0.580 0.000 2.490 128 V HA -0.308 3.798 4.120 -0.023 0.000 0.250 128 V C 1.811 177.800 176.094 -0.175 0.000 1.061 128 V CA 2.229 64.277 62.300 -0.420 0.000 1.064 128 V CB -1.168 30.332 31.823 -0.538 0.000 0.670 128 V HN 0.380 nan 8.190 nan 0.000 0.461 129 N N 0.763 119.396 118.700 -0.112 0.000 2.520 129 N HA -0.103 4.623 4.740 -0.023 0.000 0.185 129 N C 1.462 176.964 175.510 -0.014 0.000 1.068 129 N CA 0.686 53.700 53.050 -0.060 0.000 0.911 129 N CB -0.272 38.193 38.487 -0.037 0.000 0.961 129 N HN 0.456 nan 8.380 nan 0.000 0.446 130 N N 0.357 119.092 118.700 0.059 0.000 2.457 130 N HA 0.030 4.756 4.740 -0.023 0.000 0.180 130 N C 0.097 175.648 175.510 0.068 0.000 1.050 130 N CA 0.218 53.348 53.050 0.133 0.000 0.906 130 N CB -0.032 38.627 38.487 0.287 0.000 0.968 130 N HN 0.182 nan 8.380 nan 0.000 0.445 131 A N 1.939 124.644 122.820 -0.193 0.000 2.401 131 A HA 0.285 4.591 4.320 -0.023 0.000 0.259 131 A C -1.144 176.309 177.584 -0.219 0.000 1.103 131 A CA -1.109 50.633 52.037 -0.491 0.000 0.789 131 A CB 0.621 19.045 19.000 -0.960 0.000 1.035 131 A HN -0.003 nan 8.150 nan 0.000 0.491 132 P HA 0.011 nan 4.420 nan 0.000 0.226 132 P C 0.198 177.442 177.300 -0.094 0.000 1.153 132 P CA 0.961 64.012 63.100 -0.082 0.000 0.777 132 P CB 0.175 31.849 31.700 -0.044 0.000 0.794 133 V N -1.265 118.565 119.914 -0.140 0.000 3.048 133 V HA 0.472 4.578 4.120 -0.023 0.000 0.303 133 V C -1.409 174.609 176.094 -0.126 0.000 1.214 133 V CA -0.613 61.624 62.300 -0.105 0.000 0.984 133 V CB 2.547 34.314 31.823 -0.094 0.000 1.054 133 V HN -0.153 nan 8.190 nan 0.000 0.430 134 S N 5.795 121.451 115.700 -0.073 0.000 2.500 134 S HA 0.715 5.171 4.470 -0.023 0.000 0.301 134 S C -0.945 173.654 174.600 -0.003 0.000 1.092 134 S CA -0.546 57.622 58.200 -0.052 0.000 1.030 134 S CB 1.555 64.721 63.200 -0.057 0.000 1.031 134 S HN 0.651 nan 8.310 nan 0.000 0.483 135 L N 2.889 124.124 121.223 0.019 0.000 2.295 135 L HA 0.608 4.934 4.340 -0.023 0.000 0.285 135 L C -0.857 176.060 176.870 0.079 0.000 1.035 135 L CA -0.833 54.030 54.840 0.038 0.000 0.806 135 L CB 1.311 43.369 42.059 -0.002 0.000 1.214 135 L HN 0.304 nan 8.230 nan 0.000 0.426 136 V N 4.998 124.974 119.914 0.103 0.000 2.384 136 V HA 0.376 4.482 4.120 -0.023 0.000 0.287 136 V C 0.083 176.261 176.094 0.140 0.000 1.020 136 V CA -0.488 61.873 62.300 0.102 0.000 0.850 136 V CB 1.879 33.744 31.823 0.069 0.000 0.987 136 V HN 0.520 nan 8.190 nan 0.000 0.436 137 L N 5.696 126.983 121.223 0.107 0.000 2.255 137 L HA 0.589 4.915 4.340 -0.023 0.000 0.289 137 L C -0.659 176.264 176.870 0.089 0.000 1.046 137 L CA -0.505 54.395 54.840 0.100 0.000 0.816 137 L CB 1.398 43.506 42.059 0.081 0.000 1.197 137 L HN 0.368 nan 8.230 nan 0.000 0.427 138 V N 2.108 122.097 119.914 0.125 0.000 2.444 138 V HA 0.261 4.367 4.120 -0.023 0.000 0.294 138 V C 0.180 176.326 176.094 0.086 0.000 1.022 138 V CA -0.447 61.914 62.300 0.102 0.000 0.850 138 V CB 1.866 33.782 31.823 0.154 0.000 0.992 138 V HN 0.775 nan 8.190 nan 0.000 0.426 139 S N 2.702 118.430 115.700 0.046 0.000 2.475 139 S HA 0.278 4.734 4.470 -0.023 0.000 0.281 139 S C -0.153 174.466 174.600 0.031 0.000 1.198 139 S CA -0.586 57.633 58.200 0.032 0.000 1.063 139 S CB 0.403 63.610 63.200 0.012 0.000 0.972 139 S HN 0.811 nan 8.310 nan 0.000 0.486 140 D N 4.965 125.385 120.400 0.033 0.000 2.441 140 D HA 0.151 4.777 4.640 -0.023 0.000 0.243 140 D C 1.134 177.442 176.300 0.014 0.000 1.257 140 D CA 0.196 54.212 54.000 0.027 0.000 1.027 140 D CB 0.244 41.058 40.800 0.024 0.000 1.084 140 D HN 0.551 nan 8.370 nan 0.000 0.514 141 L N 1.438 122.667 121.223 0.010 0.000 2.275 141 L HA -0.138 4.188 4.340 -0.023 0.000 0.215 141 L C 2.382 179.257 176.870 0.009 0.000 1.119 141 L CA 0.654 55.498 54.840 0.006 0.000 0.790 141 L CB -0.376 41.684 42.059 0.003 0.000 0.919 141 L HN 0.383 nan 8.230 nan 0.000 0.443 142 S N -0.427 115.279 115.700 0.009 0.000 2.447 142 S HA -0.166 4.290 4.470 -0.023 0.000 0.233 142 S C 1.817 176.422 174.600 0.010 0.000 1.006 142 S CA 0.701 58.907 58.200 0.009 0.000 0.957 142 S CB -0.210 62.995 63.200 0.008 0.000 0.773 142 S HN 0.416 nan 8.310 nan 0.000 0.507 143 K N 0.537 120.942 120.400 0.009 0.000 2.365 143 K HA 0.231 4.537 4.320 -0.023 0.000 0.199 143 K C 1.506 178.111 176.600 0.009 0.000 1.045 143 K CA 0.752 57.043 56.287 0.007 0.000 0.962 143 K CB -0.181 32.321 32.500 0.004 0.000 0.759 143 K HN 0.430 nan 8.250 nan 0.000 0.469 144 L N -1.139 120.092 121.223 0.012 0.000 2.515 144 L HA 0.206 4.532 4.340 -0.023 0.000 0.223 144 L C 1.066 177.956 176.870 0.033 0.000 1.079 144 L CA 0.021 54.871 54.840 0.018 0.000 0.857 144 L CB 0.612 42.675 42.059 0.005 0.000 1.050 144 L HN 0.274 nan 8.230 nan 0.000 0.476 145 G N -0.500 108.318 108.800 0.029 0.000 2.347 145 G HA2 -0.135 3.811 3.960 -0.023 0.000 0.224 145 G HA3 -0.135 3.811 3.960 -0.023 0.000 0.224 145 G C -1.719 173.198 174.900 0.029 0.000 1.318 145 G CA -0.614 44.508 45.100 0.036 0.000 1.016 145 G HN -0.078 nan 8.290 nan 0.000 0.469 146 D N 1.481 121.902 120.400 0.034 0.000 2.346 146 D HA 0.534 5.160 4.640 -0.023 0.000 0.260 146 D C 1.561 177.876 176.300 0.025 0.000 1.252 146 D CA 0.778 54.794 54.000 0.026 0.000 0.895 146 D CB 1.081 41.897 40.800 0.027 0.000 1.097 146 D HN 0.878 nan 8.370 nan 0.000 0.489 147 A N 5.521 128.350 122.820 0.016 0.000 2.024 147 A HA -0.178 4.128 4.320 -0.023 0.000 0.220 147 A C 1.843 179.433 177.584 0.010 0.000 1.164 147 A CA 1.142 53.185 52.037 0.010 0.000 0.643 147 A CB -0.164 18.839 19.000 0.005 0.000 0.806 147 A HN 0.505 nan 8.150 nan 0.000 0.451 148 K N 0.352 120.759 120.400 0.012 0.000 2.426 148 K HA 0.069 4.375 4.320 -0.023 0.000 0.193 148 K C 0.748 177.359 176.600 0.018 0.000 1.028 148 K CA 0.374 56.667 56.287 0.011 0.000 1.047 148 K CB -0.174 32.331 32.500 0.008 0.000 0.821 148 K HN 0.403 nan 8.250 nan 0.000 0.513 149 S N 1.080 116.797 115.700 0.029 0.000 2.528 149 S HA 0.108 4.564 4.470 -0.023 0.000 0.277 149 S C 0.839 175.468 174.600 0.048 0.000 1.297 149 S CA -0.423 57.805 58.200 0.047 0.000 1.052 149 S CB 0.624 63.869 63.200 0.075 0.000 0.917 149 S HN 0.211 nan 8.310 nan 0.000 0.492 150 N N 2.656 121.387 118.700 0.052 0.000 2.166 150 N HA -0.150 4.576 4.740 -0.023 0.000 0.186 150 N C 1.809 177.349 175.510 0.050 0.000 1.019 150 N CA 1.156 54.230 53.050 0.041 0.000 0.856 150 N CB -0.304 38.206 38.487 0.038 0.000 0.993 150 N HN 0.799 nan 8.380 nan 0.000 0.426 151 H N 0.943 120.014 119.070 0.002 0.000 2.353 151 H HA -0.040 4.503 4.556 -0.023 0.000 0.300 151 H C 1.804 177.134 175.328 0.003 0.000 1.090 151 H CA 1.194 57.243 56.048 0.002 0.000 1.327 151 H CB -0.118 29.645 29.762 0.002 0.000 1.383 151 H HN 0.032 nan 8.280 nan 0.000 0.508 152 V N 1.506 121.419 119.914 -0.002 0.000 2.343 152 V HA -0.262 3.844 4.120 -0.023 0.000 0.247 152 V C 2.669 178.706 176.094 -0.095 0.000 1.051 152 V CA 2.030 64.297 62.300 -0.054 0.000 1.036 152 V CB -0.539 31.311 31.823 0.045 0.000 0.654 152 V HN 0.455 nan 8.190 nan 0.000 0.451 153 Q N -0.931 118.836 119.800 -0.055 0.000 2.124 153 Q HA -0.128 4.198 4.340 -0.023 0.000 0.202 153 Q C 0.924 176.883 176.000 -0.069 0.000 0.977 153 Q CA 0.747 56.523 55.803 -0.046 0.000 0.850 153 Q CB -0.137 28.588 28.738 -0.022 0.000 0.901 153 Q HN 0.344 nan 8.270 nan 0.000 0.429 160 A N 1.050 123.873 122.820 0.005 0.000 1.930 160 A HA 0.196 4.502 4.320 -0.023 0.000 0.217 160 A C 2.180 179.782 177.584 0.031 0.000 1.175 160 A CA 2.406 54.455 52.037 0.021 0.000 0.627 160 A CB -0.951 18.064 19.000 0.025 0.000 0.815 160 A HN 0.245 nan 8.150 nan 0.000 0.443 161 G N 0.025 108.840 108.800 0.025 0.000 2.422 161 G HA2 -0.162 3.784 3.960 -0.023 0.000 0.218 161 G HA3 -0.162 3.784 3.960 -0.023 0.000 0.218 161 G C 1.508 176.426 174.900 0.029 0.000 1.146 161 G CA 1.047 46.168 45.100 0.035 0.000 0.769 161 G HN 0.468 nan 8.290 nan 0.000 0.547 162 I N 0.382 120.958 120.570 0.011 0.000 2.127 162 I HA -0.198 3.958 4.170 -0.023 0.000 0.241 162 I C 2.793 178.903 176.117 -0.012 0.000 1.075 162 I CA 0.782 62.081 61.300 -0.002 0.000 1.334 162 I CB -0.303 37.691 38.000 -0.011 0.000 1.040 162 I HN 0.034 nan 8.210 nan 0.000 0.405 163 V N -0.093 119.811 119.914 -0.016 0.000 2.343 163 V HA -0.310 3.796 4.120 -0.023 0.000 0.247 163 V C 2.600 178.663 176.094 -0.052 0.000 1.051 163 V CA 2.178 64.453 62.300 -0.041 0.000 1.036 163 V CB -0.680 31.123 31.823 -0.033 0.000 0.654 163 V HN 0.500 nan 8.190 nan 0.000 0.451 164 S N -0.413 115.294 115.700 0.011 0.000 2.365 164 S HA -0.346 4.110 4.470 -0.023 0.000 0.225 164 S C 2.081 176.691 174.600 0.018 0.000 1.039 164 S CA 2.377 60.621 58.200 0.073 0.000 1.033 164 S CB -0.281 63.071 63.200 0.253 0.000 0.887 164 S HN 0.610 nan 8.310 nan 0.000 0.447 165 Q N 1.224 121.046 119.800 0.037 0.000 2.230 165 Q HA 0.032 4.358 4.340 -0.023 0.000 0.202 165 Q C 1.843 177.848 176.000 0.009 0.000 0.963 165 Q CA 1.466 57.291 55.803 0.037 0.000 0.866 165 Q CB -0.456 28.307 28.738 0.041 0.000 0.931 165 Q HN 0.532 nan 8.270 nan 0.000 0.452 166 N N 0.055 118.741 118.700 -0.023 0.000 2.061 166 N HA -0.165 4.561 4.740 -0.023 0.000 0.193 166 N C 1.617 177.117 175.510 -0.016 0.000 1.030 166 N CA 1.659 54.692 53.050 -0.028 0.000 0.856 166 N CB -0.280 38.157 38.487 -0.083 0.000 1.023 166 N HN 0.349 nan 8.380 nan 0.000 0.424 167 I N 0.413 120.914 120.570 -0.116 0.000 2.142 167 I HA -0.241 3.915 4.170 -0.023 0.000 0.240 167 I C 2.173 178.258 176.117 -0.054 0.000 1.078 167 I CA 0.935 62.132 61.300 -0.172 0.000 1.343 167 I CB -0.297 37.376 38.000 -0.546 0.000 1.046 167 I HN 0.029 nan 8.210 nan 0.000 0.405 168 S N 0.740 116.416 115.700 -0.040 0.000 2.383 168 S HA -0.127 4.329 4.470 -0.023 0.000 0.229 168 S C 1.984 176.630 174.600 0.076 0.000 1.030 168 S CA 1.316 59.560 58.200 0.073 0.000 1.002 168 S CB -0.328 62.949 63.200 0.128 0.000 0.829 168 S HN 0.312 nan 8.310 nan 0.000 0.467 169 L N -0.365 120.903 121.223 0.076 0.000 2.072 169 L HA -0.030 4.296 4.340 -0.023 0.000 0.205 169 L C 2.175 179.092 176.870 0.078 0.000 1.079 169 L CA 1.078 55.963 54.840 0.076 0.000 0.752 169 L CB -0.467 41.635 42.059 0.071 0.000 0.906 169 L HN 0.275 nan 8.230 nan 0.000 0.436 170 F N 0.331 120.286 119.950 0.009 0.000 2.095 170 F HA -0.286 4.226 4.527 -0.025 0.000 0.298 170 F C 2.540 178.358 175.800 0.031 0.000 1.104 170 F CA 1.591 59.604 58.000 0.022 0.000 1.232 170 F CB -0.432 38.571 39.000 0.005 0.000 0.987 170 F HN 0.056 nan 8.300 nan 0.000 0.475 171 C N -0.665 118.681 119.300 0.076 0.000 2.425 171 C HA -0.164 4.282 4.460 -0.023 0.000 0.277 171 C C 3.216 178.193 174.990 -0.021 0.000 1.280 171 C CA 1.509 60.531 59.018 0.006 0.000 1.744 171 C CB -1.414 26.360 27.740 0.057 0.000 1.989 171 C HN 0.672 nan 8.230 nan 0.000 0.491 172 S N 0.466 116.175 115.700 0.016 0.000 2.368 172 S HA -0.104 4.352 4.470 -0.023 0.000 0.225 172 S C 2.057 176.660 174.600 0.004 0.000 1.030 172 S CA 1.562 59.802 58.200 0.068 0.000 0.999 172 S CB -0.303 62.945 63.200 0.081 0.000 0.844 172 S HN 0.612 nan 8.310 nan 0.000 0.459 173 A N 0.834 123.594 122.820 -0.100 0.000 1.930 173 A HA 0.283 4.589 4.320 -0.023 0.000 0.217 173 A C 2.202 179.673 177.584 -0.189 0.000 1.175 173 A CA 1.661 53.615 52.037 -0.138 0.000 0.627 173 A CB -0.949 17.947 19.000 -0.173 0.000 0.815 173 A HN 0.738 nan 8.150 nan 0.000 0.443 174 A N -1.617 120.994 122.820 -0.348 0.000 2.275 174 A HA 0.349 4.655 4.320 -0.023 0.000 0.212 174 A C 0.963 178.538 177.584 -0.015 0.000 1.201 174 A CA 0.304 52.165 52.037 -0.293 0.000 0.843 174 A CB -0.268 18.352 19.000 -0.634 0.000 0.873 174 A HN 0.469 nan 8.150 nan 0.000 0.492 175 R N -1.251 119.300 120.500 0.085 0.000 3.267 175 R HA -0.141 4.185 4.340 -0.023 0.000 0.254 175 R C -1.180 175.349 176.300 0.381 0.000 0.993 175 R CA 0.608 56.906 56.100 0.329 0.000 0.670 175 R CB -2.323 28.131 30.300 0.257 0.000 1.125 175 R HN 0.495 nan 8.270 nan 0.000 0.434 176 L N 0.127 121.429 121.223 0.132 0.000 2.334 176 L HA 0.710 5.036 4.340 -0.023 0.000 0.276 176 L C 0.721 177.294 176.870 -0.496 0.000 1.014 176 L CA -0.952 53.788 54.840 -0.167 0.000 0.815 176 L CB 1.877 43.875 42.059 -0.102 0.000 1.268 176 L HN 0.191 nan 8.230 nan 0.000 0.428 177 A N 1.714 124.009 122.820 -0.874 0.000 2.366 177 A HA 0.654 4.960 4.320 -0.023 0.000 0.272 177 A C -0.081 177.430 177.584 -0.123 0.000 1.135 177 A CA -0.018 51.556 52.037 -0.772 0.000 0.804 177 A CB 0.914 19.426 19.000 -0.813 0.000 1.064 177 A HN 0.688 nan 8.150 nan 0.000 0.499 178 T N 0.415 114.950 114.554 -0.033 0.000 2.802 178 T HA 0.536 4.872 4.350 -0.023 0.000 0.311 178 T C -1.794 172.972 174.700 0.110 0.000 1.405 178 T CA -0.093 62.094 62.100 0.146 0.000 1.016 178 T CB 1.456 70.439 68.868 0.190 0.000 1.352 178 T HN 1.655 nan 8.240 nan 0.000 0.498 179 V N 4.147 124.141 119.914 0.133 0.000 2.777 179 V HA 0.753 4.859 4.120 -0.023 0.000 0.306 179 V C -2.781 173.175 176.094 -0.230 0.000 1.112 179 V CA -2.215 60.099 62.300 0.022 0.000 0.917 179 V CB 2.601 34.481 31.823 0.094 0.000 1.018 179 V HN 0.756 nan 8.190 nan 0.000 0.426 180 P HA 0.444 nan 4.420 nan 0.000 0.281 180 P C -1.184 175.969 177.300 -0.245 0.000 1.252 180 P CA -0.132 62.614 63.100 -0.590 0.000 0.778 180 P CB 0.535 32.110 31.700 -0.208 0.000 0.895 181 R N 1.828 122.191 120.500 -0.229 0.000 2.744 181 R HA 0.653 4.979 4.340 -0.023 0.000 0.279 181 R C 0.404 176.669 176.300 -0.058 0.000 0.977 181 R CA -0.828 55.223 56.100 -0.082 0.000 0.906 181 R CB 2.103 32.373 30.300 -0.051 0.000 1.197 181 R HN 0.372 nan 8.270 nan 0.000 0.463 182 A N 0.900 123.703 122.820 -0.028 0.000 2.288 182 A HA 0.225 4.531 4.320 -0.023 0.000 0.216 182 A C 0.462 178.034 177.584 -0.021 0.000 1.199 182 A CA 0.298 52.324 52.037 -0.019 0.000 0.891 182 A CB 0.443 19.437 19.000 -0.009 0.000 0.923 182 A HN 0.518 nan 8.150 nan 0.000 0.500 186 L N 1.862 123.057 121.223 -0.047 0.000 2.131 186 L HA -0.095 4.231 4.340 -0.023 0.000 0.210 186 L C 2.408 179.242 176.870 -0.059 0.000 1.092 186 L CA 0.866 55.674 54.840 -0.054 0.000 0.759 186 L CB -0.133 41.899 42.059 -0.045 0.000 0.903 186 L HN 0.314 nan 8.230 nan 0.000 0.435 187 V N -0.398 119.486 119.914 -0.049 0.000 2.307 187 V HA -0.220 3.886 4.120 -0.023 0.000 0.245 187 V C 2.675 178.732 176.094 -0.061 0.000 1.045 187 V CA 1.546 63.816 62.300 -0.050 0.000 1.024 187 V CB -0.569 31.231 31.823 -0.038 0.000 0.651 187 V HN 0.415 nan 8.190 nan 0.000 0.449 188 R N -0.428 120.039 120.500 -0.056 0.000 2.092 188 R HA 0.012 4.338 4.340 -0.023 0.000 0.231 188 R C 2.207 178.450 176.300 -0.095 0.000 1.119 188 R CA 1.036 57.100 56.100 -0.060 0.000 0.970 188 R CB -0.778 29.500 30.300 -0.036 0.000 0.864 188 R HN 0.419 nan 8.270 nan 0.000 0.440 189 L N 0.948 122.113 121.223 -0.096 0.000 2.093 189 L HA -0.133 4.194 4.340 -0.023 0.000 0.208 189 L C 2.026 178.793 176.870 -0.171 0.000 1.085 189 L CA 1.469 56.233 54.840 -0.127 0.000 0.755 189 L CB -0.125 41.870 42.059 -0.107 0.000 0.904 189 L HN 0.161 nan 8.230 nan 0.000 0.435 190 K N -0.538 119.776 120.400 -0.143 0.000 2.217 190 K HA -0.065 4.241 4.320 -0.023 0.000 0.202 190 K C 2.072 178.582 176.600 -0.151 0.000 1.051 190 K CA 0.993 57.189 56.287 -0.151 0.000 0.952 190 K CB -0.055 32.380 32.500 -0.108 0.000 0.736 190 K HN 0.283 nan 8.250 nan 0.000 0.453 191 A N 1.727 124.464 122.820 -0.138 0.000 1.873 191 A HA -0.089 4.217 4.320 -0.023 0.000 0.215 191 A C 2.412 179.869 177.584 -0.211 0.000 1.186 191 A CA 1.761 53.713 52.037 -0.142 0.000 0.616 191 A CB -0.714 18.220 19.000 -0.111 0.000 0.823 191 A HN 0.297 nan 8.150 nan 0.000 0.442 192 A N -1.018 121.626 122.820 -0.293 0.000 1.933 192 A HA 0.033 4.339 4.320 -0.023 0.000 0.218 192 A C 1.745 179.096 177.584 -0.388 0.000 1.175 192 A CA 1.670 53.394 52.037 -0.523 0.000 0.628 192 A CB -0.363 18.259 19.000 -0.630 0.000 0.814 192 A HN 0.402 nan 8.150 nan 0.000 0.444 193 L N -1.219 119.815 121.223 -0.314 0.000 2.607 193 L HA 0.195 4.521 4.340 -0.023 0.000 0.228 193 L C 0.431 177.154 176.870 -0.245 0.000 1.123 193 L CA 0.431 55.060 54.840 -0.350 0.000 0.890 193 L CB -0.384 41.269 42.059 -0.677 0.000 1.103 193 L HN 0.333 nan 8.230 nan 0.000 0.468 194 K N 0.440 120.731 120.400 -0.181 0.000 3.148 194 K HA -0.194 4.112 4.320 -0.023 0.000 0.267 194 K C -0.328 176.217 176.600 -0.090 0.000 0.996 194 K CA 0.271 56.493 56.287 -0.108 0.000 0.737 194 K CB -1.865 30.599 32.500 -0.061 0.000 1.308 194 K HN 0.267 nan 8.250 nan 0.000 0.470 195 L N 1.276 122.420 121.223 -0.131 0.000 2.371 195 L HA 0.177 4.503 4.340 -0.023 0.000 0.272 195 L C 0.974 177.809 176.870 -0.058 0.000 1.124 195 L CA -0.290 54.486 54.840 -0.107 0.000 0.816 195 L CB 0.613 42.580 42.059 -0.153 0.000 1.129 195 L HN 0.107 nan 8.230 nan 0.000 0.448 196 K N 1.323 121.706 120.400 -0.029 0.000 2.138 196 K HA 0.063 4.369 4.320 -0.023 0.000 0.251 196 K C 0.236 176.822 176.600 -0.024 0.000 1.015 196 K CA -0.752 55.523 56.287 -0.020 0.000 0.917 196 K CB 0.690 33.187 32.500 -0.005 0.000 1.021 196 K HN 0.427 nan 8.250 nan 0.000 0.485 197 D N 0.608 120.996 120.400 -0.020 0.000 2.218 197 D HA -0.124 4.502 4.640 -0.023 0.000 0.204 197 D C 1.476 177.767 176.300 -0.014 0.000 0.976 197 D CA 1.459 55.447 54.000 -0.020 0.000 0.853 197 D CB -0.197 40.594 40.800 -0.016 0.000 0.939 197 D HN 0.684 nan 8.370 nan 0.000 0.481 198 T N -2.695 111.854 114.554 -0.008 0.000 3.129 198 T HA 0.103 4.439 4.350 -0.023 0.000 0.251 198 T C 0.948 175.648 174.700 0.000 0.000 1.117 198 T CA -0.057 62.042 62.100 -0.002 0.000 1.034 198 T CB 0.311 69.180 68.868 0.002 0.000 0.968 198 T HN 0.041 nan 8.240 nan 0.000 0.526 205 H N -0.510 118.553 119.070 -0.011 0.000 2.991 205 H HA 0.394 4.936 4.556 -0.024 0.000 0.304 205 H C -2.692 172.605 175.328 -0.052 0.000 1.040 205 H CA -1.330 54.712 56.048 -0.010 0.000 1.410 205 H CB 1.967 31.722 29.762 -0.011 0.000 1.529 205 H HN 0.424 nan 8.280 nan 0.000 0.509 206 P HA 0.029 nan 4.420 nan 0.000 0.268 206 P C -0.468 176.746 177.300 -0.142 0.000 1.204 206 P CA -0.111 62.896 63.100 -0.154 0.000 0.768 206 P CB 1.105 32.676 31.700 -0.216 0.000 0.842 207 V N 2.699 122.467 119.914 -0.242 0.000 2.841 207 V HA 0.908 5.014 4.120 -0.023 0.000 0.310 207 V C 0.420 176.358 176.094 -0.259 0.000 1.090 207 V CA -0.366 61.836 62.300 -0.163 0.000 0.930 207 V CB 2.165 33.925 31.823 -0.105 0.000 1.014 207 V HN 0.819 nan 8.190 nan 0.000 0.425 208 G N 1.197 109.915 108.800 -0.138 0.000 2.608 208 G HA2 0.592 4.538 3.960 -0.023 0.000 0.291 208 G HA3 0.592 4.538 3.960 -0.023 0.000 0.291 208 G C -1.927 172.829 174.900 -0.239 0.000 1.425 208 G CA -0.676 44.334 45.100 -0.148 0.000 0.787 208 G HN 0.359 nan 8.290 nan 0.000 0.484 209 Y N -0.349 119.967 120.300 0.027 0.000 2.357 209 Y HA 0.438 4.996 4.550 0.015 0.000 0.340 209 Y C 0.808 176.682 175.900 -0.043 0.000 1.260 209 Y CA 0.083 58.184 58.100 0.002 0.000 1.425 209 Y CB 0.359 38.862 38.460 0.072 0.000 1.326 209 Y HN 0.308 nan 8.280 nan 0.000 0.580 210 F N 1.720 121.816 119.950 0.243 0.000 2.572 210 F HA 0.101 4.609 4.527 -0.031 0.000 0.370 210 F C 0.807 176.676 175.800 0.115 0.000 1.103 210 F CA -0.749 57.327 58.000 0.126 0.000 1.286 210 F CB 0.298 39.355 39.000 0.096 0.000 1.105 210 F HN 0.412 nan 8.300 nan 0.000 0.583 211 K N 0.000 120.539 120.400 0.232 0.000 2.780 211 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 211 K CA 0.000 56.379 56.287 0.153 0.000 0.838 211 K CB 0.000 32.554 32.500 0.090 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543