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 3piq_1_J DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGNV VQPGGSLRLS cTASGFSFDD STMHWVRQAP GKGLQWVSLI DATA SEQUENCE WNGGRTYYAD SVKGRFTISR DNSKNSLYLQ LKTEDTAFYF cAKDKGDSMD DATA SEQUENCE GWGKGTTVTV SSASTKGPSV FPLAPXXXXX XXGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKRV EPK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.005 0.000 1.182 2 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 2 V CB 0.000 31.698 31.823 -0.209 0.000 1.184 3 Q N 2.978 122.812 119.800 0.055 0.000 2.418 3 Q HA 0.836 5.176 4.340 0.000 0.000 0.282 3 Q C -1.856 174.182 176.000 0.063 0.000 1.044 3 Q CA -0.828 55.008 55.803 0.054 0.000 0.813 3 Q CB 3.556 32.327 28.738 0.055 0.000 1.428 3 Q HN 0.664 nan 8.270 nan 0.000 0.402 4 L N 1.007 122.257 121.223 0.045 0.000 2.526 4 L HA 0.564 4.904 4.340 0.000 0.000 0.263 4 L C -1.181 175.715 176.870 0.043 0.000 0.943 4 L CA -0.809 54.052 54.840 0.035 0.000 0.859 4 L CB 2.499 44.584 42.059 0.042 0.000 1.313 4 L HN 0.314 nan 8.230 nan 0.000 0.406 5 V N 1.785 121.711 119.914 0.019 0.000 2.439 5 V HA 0.283 4.403 4.120 0.000 0.000 0.277 5 V C -0.390 175.726 176.094 0.037 0.000 1.008 5 V CA -0.653 61.667 62.300 0.033 0.000 0.846 5 V CB 1.466 33.299 31.823 0.017 0.000 1.031 5 V HN 0.671 nan 8.190 nan 0.000 0.441 6 E N 2.462 122.709 120.200 0.079 0.000 2.374 6 E HA 0.766 5.116 4.350 0.000 0.000 0.260 6 E C 0.362 177.012 176.600 0.083 0.000 1.101 6 E CA 0.007 56.478 56.400 0.118 0.000 0.907 6 E CB 1.319 31.137 29.700 0.197 0.000 1.014 6 E HN 0.881 nan 8.360 nan 0.000 0.427 7 S N -1.127 114.622 115.700 0.081 0.000 2.669 7 S HA 0.600 5.070 4.470 0.000 0.000 0.266 7 S C 0.457 175.065 174.600 0.013 0.000 1.149 7 S CA -0.543 57.681 58.200 0.039 0.000 0.842 7 S CB 0.816 64.032 63.200 0.028 0.000 1.160 7 S HN 1.165 nan 8.310 nan 0.000 0.487 8 G N -0.565 108.233 108.800 -0.004 0.000 2.132 8 G HA2 0.165 4.125 3.960 0.000 0.000 0.234 8 G HA3 0.165 4.125 3.960 0.000 0.000 0.234 8 G C 0.560 175.423 174.900 -0.061 0.000 0.989 8 G CA 0.245 45.330 45.100 -0.025 0.000 0.676 8 G HN 1.621 nan 8.290 nan 0.000 0.522 9 G N -0.936 107.830 108.800 -0.057 0.000 2.389 9 G HA2 0.653 4.613 3.960 0.000 0.000 0.317 9 G HA3 0.653 4.613 3.960 0.000 0.000 0.317 9 G C -0.113 174.752 174.900 -0.058 0.000 1.137 9 G CA 0.376 45.427 45.100 -0.082 0.000 0.870 9 G HN 0.432 nan 8.290 nan 0.000 0.496 10 N N -0.742 117.918 118.700 -0.067 0.000 3.703 10 N HA 0.330 5.070 4.740 0.000 0.000 0.319 10 N C -1.315 174.173 175.510 -0.036 0.000 1.231 10 N CA -0.109 52.915 53.050 -0.043 0.000 0.618 10 N CB 1.073 39.542 38.487 -0.030 0.000 3.620 10 N HN 0.334 nan 8.380 nan 0.000 0.458 11 V N 1.076 120.984 119.914 -0.011 0.000 2.823 11 V HA 0.799 4.919 4.120 0.000 0.000 0.312 11 V C -0.110 175.995 176.094 0.018 0.000 1.072 11 V CA -0.602 61.710 62.300 0.021 0.000 0.937 11 V CB 1.722 33.587 31.823 0.071 0.000 1.013 11 V HN 0.418 nan 8.190 nan 0.000 0.430 12 V N 1.554 121.483 119.914 0.026 0.000 3.103 12 V HA 0.613 4.733 4.120 0.000 0.000 0.311 12 V C -1.022 175.085 176.094 0.021 0.000 1.322 12 V CA -0.821 61.485 62.300 0.011 0.000 1.063 12 V CB 2.080 33.893 31.823 -0.016 0.000 1.090 12 V HN 0.900 nan 8.190 nan 0.000 0.462 13 Q N 0.337 120.139 119.800 0.004 0.000 2.375 13 Q HA 0.488 4.828 4.340 0.000 0.000 0.271 13 Q C -2.835 173.162 176.000 -0.006 0.000 1.074 13 Q CA -2.115 53.686 55.803 -0.004 0.000 0.808 13 Q CB 2.656 31.385 28.738 -0.015 0.000 1.327 13 Q HN 0.478 nan 8.270 nan 0.000 0.441 14 P HA -0.055 nan 4.420 nan 0.000 0.251 14 P C 0.139 177.435 177.300 -0.007 0.000 1.154 14 P CA 1.843 64.940 63.100 -0.005 0.000 0.805 14 P CB 0.057 31.750 31.700 -0.012 0.000 0.759 15 G N 2.291 111.090 108.800 -0.001 0.000 2.316 15 G HA2 -0.129 3.831 3.960 0.000 0.000 0.203 15 G HA3 -0.129 3.831 3.960 0.000 0.000 0.203 15 G C 0.703 175.600 174.900 -0.006 0.000 0.999 15 G CA -0.175 44.923 45.100 -0.004 0.000 0.649 15 G HN 0.803 nan 8.290 nan 0.000 0.489 16 G N 0.032 108.826 108.800 -0.009 0.000 2.479 16 G HA2 0.550 4.510 3.960 0.000 0.000 0.275 16 G HA3 0.550 4.510 3.960 0.000 0.000 0.275 16 G C 0.159 175.043 174.900 -0.026 0.000 1.421 16 G CA 1.072 46.161 45.100 -0.018 0.000 1.059 16 G HN 1.242 nan 8.290 nan 0.000 0.535 17 S N -2.183 113.491 115.700 -0.044 0.000 2.638 17 S HA 0.703 5.173 4.470 0.000 0.000 0.274 17 S C -1.551 172.989 174.600 -0.100 0.000 1.157 17 S CA -0.387 57.770 58.200 -0.072 0.000 0.826 17 S CB 1.966 65.126 63.200 -0.066 0.000 1.139 17 S HN 0.803 nan 8.310 nan 0.000 0.474 18 L N 1.049 122.181 121.223 -0.152 0.000 2.724 18 L HA 0.607 4.947 4.340 0.000 0.000 0.258 18 L C -1.698 175.035 176.870 -0.229 0.000 0.967 18 L CA -0.199 54.538 54.840 -0.172 0.000 0.891 18 L CB 1.954 43.900 42.059 -0.188 0.000 1.456 18 L HN 0.763 nan 8.230 nan 0.000 0.416 19 R N 2.936 123.327 120.500 -0.183 0.000 2.502 19 R HA 0.811 5.151 4.340 0.000 0.000 0.300 19 R C -1.793 174.421 176.300 -0.144 0.000 0.984 19 R CA -0.594 55.404 56.100 -0.170 0.000 0.882 19 R CB 1.245 31.502 30.300 -0.072 0.000 1.180 19 R HN 0.690 nan 8.270 nan 0.000 0.444 20 L N 2.311 123.400 121.223 -0.223 0.000 2.325 20 L HA 0.558 4.898 4.340 0.000 0.000 0.278 20 L C -0.037 176.840 176.870 0.011 0.000 1.023 20 L CA -0.672 54.060 54.840 -0.179 0.000 0.811 20 L CB 2.090 43.899 42.059 -0.416 0.000 1.249 20 L HN 0.614 nan 8.230 nan 0.000 0.431 21 S N -0.082 115.654 115.700 0.059 0.000 2.766 21 S HA 0.576 5.046 4.470 0.000 0.000 0.307 21 S C -0.992 173.655 174.600 0.078 0.000 1.121 21 S CA -0.603 57.586 58.200 -0.018 0.000 0.980 21 S CB 2.034 65.194 63.200 -0.068 0.000 1.159 21 S HN 0.706 nan 8.310 nan 0.000 0.546 22 c N 2.454 120.998 118.600 -0.093 0.000 3.220 22 c HA 0.451 5.021 4.570 0.000 0.000 0.352 22 c C -0.361 173.640 174.090 -0.148 0.000 1.031 22 c CA -0.416 55.864 56.329 -0.082 0.000 1.338 22 c CB -0.868 41.549 42.510 -0.156 0.000 1.763 22 c HN 0.857 nan 8.230 nan 0.000 0.548 23 T N 4.689 119.185 114.554 -0.097 0.000 2.779 23 T HA 0.575 4.925 4.350 0.000 0.000 0.296 23 T C 0.407 175.033 174.700 -0.124 0.000 0.938 23 T CA 0.438 62.474 62.100 -0.106 0.000 1.119 23 T CB 0.844 69.681 68.868 -0.052 0.000 0.891 23 T HN 1.023 nan 8.240 nan 0.000 0.526 24 A N 3.229 125.920 122.820 -0.214 0.000 2.386 24 A HA 0.978 5.298 4.320 0.000 0.000 0.308 24 A C -0.056 177.424 177.584 -0.174 0.000 1.128 24 A CA -0.703 51.211 52.037 -0.206 0.000 0.789 24 A CB 1.553 20.312 19.000 -0.401 0.000 1.325 24 A HN 1.082 nan 8.150 nan 0.000 0.437 25 S N -1.790 113.885 115.700 -0.041 0.000 2.656 25 S HA 0.621 5.091 4.470 0.000 0.000 0.265 25 S C 0.306 175.018 174.600 0.186 0.000 1.110 25 S CA 0.223 58.415 58.200 -0.014 0.000 0.821 25 S CB 0.492 63.686 63.200 -0.011 0.000 1.099 25 S HN 2.718 nan 8.310 nan 0.000 0.471 26 G N -0.060 108.833 108.800 0.154 0.000 2.194 26 G HA2 0.071 4.031 3.960 0.000 0.000 0.236 26 G HA3 0.071 4.031 3.960 0.000 0.000 0.236 26 G C -0.135 174.976 174.900 0.353 0.000 0.987 26 G CA 0.672 45.905 45.100 0.222 0.000 0.635 26 G HN 2.064 nan 8.290 nan 0.000 0.520 27 F N -1.573 118.374 119.950 -0.004 0.000 3.215 27 F HA 0.812 5.339 4.527 -0.000 0.000 0.326 27 F C -0.209 175.618 175.800 0.045 0.000 1.189 27 F CA -1.191 56.819 58.000 0.017 0.000 0.905 27 F CB 0.542 39.553 39.000 0.018 0.000 1.485 27 F HN 0.029 nan 8.300 nan 0.000 0.508 28 S N 2.372 118.046 115.700 -0.044 0.000 2.642 28 S HA 0.218 4.688 4.470 0.000 0.000 0.309 28 S C 0.585 175.072 174.600 -0.188 0.000 1.125 28 S CA -0.512 57.625 58.200 -0.105 0.000 1.055 28 S CB -0.519 62.696 63.200 0.026 0.000 1.157 28 S HN 0.530 nan 8.310 nan 0.000 0.513 29 F N 4.571 124.192 119.950 -0.547 0.000 2.027 29 F HA -0.229 4.298 4.527 0.000 0.000 0.297 29 F C 2.058 177.773 175.800 -0.142 0.000 1.129 29 F CA 2.313 60.057 58.000 -0.426 0.000 1.195 29 F CB -0.856 37.956 39.000 -0.314 0.000 0.960 29 F HN 0.594 nan 8.300 nan 0.000 0.485 30 D N -1.259 119.092 120.400 -0.081 0.000 2.311 30 D HA -0.197 4.443 4.640 0.000 0.000 0.212 30 D C 1.274 177.542 176.300 -0.055 0.000 0.972 30 D CA 1.418 55.331 54.000 -0.144 0.000 0.887 30 D CB -0.953 39.794 40.800 -0.089 0.000 0.915 30 D HN 0.281 nan 8.370 nan 0.000 0.497 31 D N -0.932 119.452 120.400 -0.027 0.000 2.340 31 D HA 0.178 4.819 4.640 0.000 0.000 0.217 31 D C -0.500 175.839 176.300 0.064 0.000 1.081 31 D CA -0.035 53.946 54.000 -0.032 0.000 0.842 31 D CB 0.425 41.199 40.800 -0.043 0.000 0.934 31 D HN 0.009 nan 8.370 nan 0.000 0.511 32 S N -1.258 114.515 115.700 0.122 0.000 2.648 32 S HA 0.612 5.082 4.470 0.000 0.000 0.305 32 S C -0.239 174.456 174.600 0.159 0.000 1.094 32 S CA -0.894 57.412 58.200 0.178 0.000 0.983 32 S CB 1.891 65.270 63.200 0.298 0.000 1.101 32 S HN 0.201 nan 8.310 nan 0.000 0.514 33 T N 0.109 114.745 114.554 0.136 0.000 2.797 33 T HA 0.680 5.030 4.350 0.000 0.000 0.279 33 T C -0.406 174.298 174.700 0.008 0.000 0.991 33 T CA -0.846 61.292 62.100 0.064 0.000 0.979 33 T CB 0.435 69.334 68.868 0.053 0.000 0.943 33 T HN 0.315 nan 8.240 nan 0.000 0.444 34 M N 2.480 122.045 119.600 -0.059 0.000 2.654 34 M HA 0.513 4.993 4.480 0.000 0.000 0.310 34 M C -0.155 175.983 176.300 -0.269 0.000 1.211 34 M CA -0.672 54.581 55.300 -0.079 0.000 0.947 34 M CB 1.548 34.146 32.600 -0.003 0.000 1.647 34 M HN 0.749 nan 8.290 nan 0.000 0.481 35 H N -0.953 118.104 119.070 -0.020 0.000 2.851 35 H HA 0.360 4.916 4.556 0.000 0.000 0.372 35 H C -1.617 173.667 175.328 -0.073 0.000 1.158 35 H CA -0.399 55.709 56.048 0.100 0.000 1.159 35 H CB 1.695 31.587 29.762 0.218 0.000 1.757 35 H HN 0.671 nan 8.280 nan 0.000 0.546 36 W N 1.455 122.906 121.300 0.251 0.000 2.520 36 W HA 0.510 5.170 4.660 -0.000 0.000 0.323 36 W C -0.518 176.140 176.519 0.231 0.000 1.062 36 W CA -0.536 56.941 57.345 0.219 0.000 1.215 36 W CB 1.615 31.178 29.460 0.172 0.000 1.340 36 W HN 0.121 nan 8.180 nan 0.000 0.516 37 V N 4.341 124.639 119.914 0.641 0.000 2.623 37 V HA 0.507 4.627 4.120 0.000 0.000 0.304 37 V C -0.144 176.265 176.094 0.525 0.000 1.054 37 V CA -1.182 61.451 62.300 0.554 0.000 0.882 37 V CB 1.632 33.843 31.823 0.647 0.000 1.002 37 V HN 0.642 nan 8.190 nan 0.000 0.424 38 R N 3.527 124.165 120.500 0.231 0.000 2.893 38 R HA 0.874 5.214 4.340 0.000 0.000 0.245 38 R C -0.907 175.462 176.300 0.115 0.000 1.192 38 R CA -0.941 55.087 56.100 -0.120 0.000 1.077 38 R CB 2.001 31.809 30.300 -0.820 0.000 1.253 38 R HN 0.591 nan 8.270 nan 0.000 0.505 39 Q N 0.699 120.551 119.800 0.088 0.000 2.487 39 Q HA 0.347 4.687 4.340 0.000 0.000 0.234 39 Q C -1.533 174.597 176.000 0.217 0.000 0.828 39 Q CA -0.415 55.510 55.803 0.204 0.000 0.907 39 Q CB 2.043 30.983 28.738 0.337 0.000 1.462 39 Q HN 0.886 nan 8.270 nan 0.000 0.442 40 A N 4.534 127.438 122.820 0.141 0.000 2.492 40 A HA 0.369 4.689 4.320 0.000 0.000 0.236 40 A C -2.233 175.479 177.584 0.213 0.000 1.078 40 A CA -0.638 51.482 52.037 0.139 0.000 0.773 40 A CB -0.325 18.732 19.000 0.095 0.000 1.023 40 A HN 0.545 nan 8.150 nan 0.000 0.504 41 P HA 0.192 nan 4.420 nan 0.000 0.258 41 P C 0.922 178.330 177.300 0.179 0.000 1.187 41 P CA 1.908 65.171 63.100 0.270 0.000 0.767 41 P CB 0.221 32.040 31.700 0.199 0.000 0.770 42 G N 1.937 110.833 108.800 0.160 0.000 2.187 42 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 42 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 42 G C 0.460 175.406 174.900 0.077 0.000 1.000 42 G CA 0.264 45.421 45.100 0.095 0.000 0.718 42 G HN 0.434 nan 8.290 nan 0.000 0.519 43 K N -0.191 120.263 120.400 0.090 0.000 2.583 43 K HA 0.707 5.027 4.320 0.000 0.000 0.263 43 K C 1.105 177.738 176.600 0.055 0.000 1.038 43 K CA 0.055 56.384 56.287 0.070 0.000 1.031 43 K CB 0.067 32.614 32.500 0.078 0.000 1.399 43 K HN 0.310 nan 8.250 nan 0.000 0.531 44 G N 0.126 108.956 108.800 0.049 0.000 2.522 44 G HA2 0.478 4.438 3.960 0.000 0.000 0.304 44 G HA3 0.478 4.438 3.960 0.000 0.000 0.304 44 G C -0.226 174.706 174.900 0.053 0.000 1.210 44 G CA -0.717 44.403 45.100 0.034 0.000 0.960 44 G HN 0.268 nan 8.290 nan 0.000 0.497 45 L N -0.229 121.014 121.223 0.034 0.000 2.452 45 L HA 0.355 4.695 4.340 0.000 0.000 0.267 45 L C 0.424 177.373 176.870 0.131 0.000 1.188 45 L CA 0.013 54.896 54.840 0.072 0.000 0.821 45 L CB 0.820 42.889 42.059 0.016 0.000 1.102 45 L HN 0.467 nan 8.230 nan 0.000 0.470 46 Q N 1.523 121.436 119.800 0.188 0.000 2.271 46 Q HA 0.182 4.522 4.340 0.000 0.000 0.268 46 Q C -1.680 174.509 176.000 0.315 0.000 1.021 46 Q CA -0.760 55.174 55.803 0.220 0.000 0.802 46 Q CB 2.021 30.851 28.738 0.153 0.000 1.282 46 Q HN 0.560 nan 8.270 nan 0.000 0.431 47 W N 5.221 126.625 121.300 0.173 0.000 2.238 47 W HA 0.319 4.979 4.660 0.000 0.000 0.321 47 W C -0.510 176.162 176.519 0.254 0.000 1.293 47 W CA 0.004 57.478 57.345 0.215 0.000 1.204 47 W CB 0.937 30.495 29.460 0.164 0.000 1.167 47 W HN 0.533 nan 8.180 nan 0.000 0.553 48 V N 3.687 123.347 119.914 -0.423 0.000 2.484 48 V HA 0.146 4.266 4.120 0.000 0.000 0.236 48 V C 0.759 176.338 176.094 -0.858 0.000 1.062 48 V CA 1.425 63.510 62.300 -0.359 0.000 1.081 48 V CB -0.185 31.700 31.823 0.103 0.000 0.751 48 V HN 0.673 nan 8.190 nan 0.000 0.484 49 S N -0.296 114.858 115.700 -0.909 0.000 2.683 49 S HA 0.686 5.156 4.470 0.000 0.000 0.269 49 S C -1.742 172.968 174.600 0.183 0.000 1.165 49 S CA -0.397 57.513 58.200 -0.482 0.000 0.840 49 S CB 1.587 64.948 63.200 0.268 0.000 1.169 49 S HN 0.650 nan 8.310 nan 0.000 0.490 50 L N -0.756 120.693 121.223 0.376 0.000 2.630 50 L HA 0.970 5.310 4.340 0.000 0.000 0.258 50 L C -0.726 176.211 176.870 0.111 0.000 1.072 50 L CA -0.787 54.186 54.840 0.222 0.000 0.885 50 L CB 1.218 43.413 42.059 0.227 0.000 1.502 50 L HN 1.188 nan 8.230 nan 0.000 0.406 51 I N -1.385 119.186 120.570 0.002 0.000 3.363 51 I HA 0.258 4.428 4.170 0.000 0.000 0.320 51 I C -0.446 175.644 176.117 -0.046 0.000 1.293 51 I CA -0.720 60.565 61.300 -0.025 0.000 0.905 51 I CB 1.793 39.792 38.000 -0.001 0.000 1.311 51 I HN 1.011 nan 8.210 nan 0.000 0.485 52 W N 1.554 122.822 121.300 -0.053 0.000 2.518 52 W HA 0.021 4.681 4.660 -0.000 0.000 0.273 52 W C 0.765 177.227 176.519 -0.094 0.000 1.247 52 W CA 1.448 58.739 57.345 -0.089 0.000 1.288 52 W CB -0.952 28.464 29.460 -0.073 0.000 1.107 52 W HN 0.756 nan 8.180 nan 0.000 0.586 53 N N -0.705 117.415 118.700 -0.967 0.000 2.503 53 N HA 0.323 5.063 4.740 0.000 0.000 0.210 53 N C 1.614 176.801 175.510 -0.538 0.000 1.077 53 N CA 0.542 53.020 53.050 -0.953 0.000 0.855 53 N CB 0.246 37.627 38.487 -1.842 0.000 1.323 53 N HN 0.008 nan 8.380 nan 0.000 0.452 54 G N -0.433 108.070 108.800 -0.494 0.000 2.183 54 G HA2 -0.154 3.806 3.960 0.000 0.000 0.168 54 G HA3 -0.154 3.806 3.960 0.000 0.000 0.168 54 G C 0.887 175.612 174.900 -0.291 0.000 1.008 54 G CA 0.015 44.932 45.100 -0.306 0.000 0.677 54 G HN 0.518 nan 8.290 nan 0.000 0.498 55 G N 0.756 109.356 108.800 -0.333 0.000 2.476 55 G HA2 0.033 3.993 3.960 0.000 0.000 0.218 55 G HA3 0.033 3.993 3.960 0.000 0.000 0.218 55 G C 0.905 175.672 174.900 -0.223 0.000 1.164 55 G CA 1.005 45.960 45.100 -0.242 0.000 0.768 55 G HN 0.788 nan 8.290 nan 0.000 0.560 56 R N 0.902 121.271 120.500 -0.218 0.000 2.288 56 R HA 0.508 4.848 4.340 0.000 0.000 0.326 56 R C -1.369 174.724 176.300 -0.345 0.000 0.959 56 R CA -0.300 55.635 56.100 -0.275 0.000 0.834 56 R CB 0.895 31.180 30.300 -0.025 0.000 1.157 56 R HN 0.134 nan 8.270 nan 0.000 0.470 57 T N 0.145 114.341 114.554 -0.598 0.000 3.031 57 T HA 0.401 4.751 4.350 0.000 0.000 0.305 57 T C -0.871 173.419 174.700 -0.683 0.000 0.985 57 T CA -0.760 61.057 62.100 -0.471 0.000 1.008 57 T CB 0.492 69.141 68.868 -0.364 0.000 1.005 57 T HN 0.440 nan 8.240 nan 0.000 0.444 58 Y N 1.796 122.019 120.300 -0.127 0.000 2.446 58 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 58 Y C -0.417 175.458 175.900 -0.042 0.000 1.055 58 Y CA -1.137 56.941 58.100 -0.036 0.000 1.101 58 Y CB 1.324 39.931 38.460 0.245 0.000 1.221 58 Y HN 0.586 nan 8.280 nan 0.000 0.460 59 Y N 0.168 120.633 120.300 0.276 0.000 2.650 59 Y HA 0.755 5.305 4.550 0.000 0.000 0.331 59 Y C 0.131 176.082 175.900 0.086 0.000 1.082 59 Y CA -2.287 55.864 58.100 0.084 0.000 1.171 59 Y CB 1.034 39.532 38.460 0.063 0.000 1.326 59 Y HN 0.653 nan 8.280 nan 0.000 0.513 60 A N 0.371 123.278 122.820 0.145 0.000 2.302 60 A HA 0.307 4.627 4.320 0.000 0.000 0.285 60 A C 0.554 178.200 177.584 0.103 0.000 1.105 60 A CA -0.366 51.742 52.037 0.119 0.000 0.816 60 A CB 0.081 19.088 19.000 0.011 0.000 1.067 60 A HN 0.802 nan 8.150 nan 0.000 0.489 61 D N 0.612 121.083 120.400 0.117 0.000 2.263 61 D HA -0.114 4.526 4.640 0.000 0.000 0.208 61 D C 2.028 178.336 176.300 0.013 0.000 0.971 61 D CA 2.016 56.062 54.000 0.078 0.000 0.867 61 D CB 0.087 40.938 40.800 0.084 0.000 0.929 61 D HN 0.597 nan 8.370 nan 0.000 0.492 62 S N -0.771 114.912 115.700 -0.029 0.000 2.492 62 S HA -0.019 4.451 4.470 0.000 0.000 0.218 62 S C 1.887 176.363 174.600 -0.207 0.000 1.016 62 S CA 0.367 58.514 58.200 -0.087 0.000 0.916 62 S CB -0.026 63.133 63.200 -0.070 0.000 0.791 62 S HN 0.161 nan 8.310 nan 0.000 0.513 63 V N -1.446 118.288 119.914 -0.300 0.000 3.590 63 V HA 0.388 4.508 4.120 0.000 0.000 0.265 63 V C 0.676 176.523 176.094 -0.411 0.000 1.239 63 V CA -0.078 61.846 62.300 -0.628 0.000 1.117 63 V CB -0.975 30.250 31.823 -0.996 0.000 0.818 63 V HN 0.252 nan 8.190 nan 0.000 0.451 64 K N 2.383 122.677 120.400 -0.176 0.000 2.527 64 K HA 0.341 4.662 4.320 0.000 0.000 0.278 64 K C 1.234 177.794 176.600 -0.068 0.000 0.981 64 K CA 1.220 57.472 56.287 -0.058 0.000 1.009 64 K CB -0.137 32.398 32.500 0.057 0.000 0.895 64 K HN 1.023 nan 8.250 nan 0.000 0.493 65 G N 3.535 112.317 108.800 -0.030 0.000 2.162 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 65 G C 0.663 175.546 174.900 -0.028 0.000 0.976 65 G CA 0.701 45.792 45.100 -0.014 0.000 0.655 65 G HN 0.666 nan 8.290 nan 0.000 0.533 66 R N -2.076 118.393 120.500 -0.051 0.000 2.702 66 R HA 0.310 4.650 4.340 0.000 0.000 0.223 66 R C -0.100 176.365 176.300 0.274 0.000 0.953 66 R CA -0.053 56.072 56.100 0.043 0.000 1.068 66 R CB 0.605 30.884 30.300 -0.034 0.000 1.600 66 R HN 0.223 nan 8.270 nan 0.000 0.602 67 F N 0.893 120.667 119.950 -0.293 0.000 2.507 67 F HA 0.557 5.084 4.527 0.000 0.000 0.327 67 F C 0.150 175.623 175.800 -0.545 0.000 1.068 67 F CA -1.030 56.736 58.000 -0.391 0.000 0.965 67 F CB 2.161 40.907 39.000 -0.422 0.000 1.192 67 F HN -0.325 nan 8.300 nan 0.000 0.476 68 T N 3.462 117.879 114.554 -0.228 0.000 3.071 68 T HA 0.444 4.795 4.350 0.000 0.000 0.311 68 T C -0.953 173.775 174.700 0.047 0.000 1.042 68 T CA -0.395 61.652 62.100 -0.088 0.000 1.028 68 T CB 1.609 70.475 68.868 -0.002 0.000 1.068 68 T HN 0.515 nan 8.240 nan 0.000 0.451 69 I N 3.258 124.001 120.570 0.290 0.000 2.577 69 I HA 0.801 4.971 4.170 0.000 0.000 0.305 69 I C -0.277 176.006 176.117 0.277 0.000 0.986 69 I CA -0.108 61.397 61.300 0.343 0.000 1.189 69 I CB 1.198 39.496 38.000 0.497 0.000 1.355 69 I HN 0.834 nan 8.210 nan 0.000 0.476 70 S N 6.315 122.198 115.700 0.305 0.000 2.615 70 S HA 0.727 5.197 4.470 0.000 0.000 0.269 70 S C -1.151 173.642 174.600 0.320 0.000 1.161 70 S CA -1.075 57.263 58.200 0.230 0.000 0.817 70 S CB 2.104 65.392 63.200 0.147 0.000 1.131 70 S HN 0.898 nan 8.310 nan 0.000 0.467 71 R N -0.216 120.423 120.500 0.231 0.000 2.739 71 R HA 0.764 5.104 4.340 0.000 0.000 0.271 71 R C -2.340 174.080 176.300 0.199 0.000 1.010 71 R CA -0.747 55.513 56.100 0.268 0.000 0.897 71 R CB 1.432 31.784 30.300 0.088 0.000 1.236 71 R HN 0.575 nan 8.270 nan 0.000 0.466 72 D N 0.655 121.229 120.400 0.291 0.000 2.389 72 D HA 0.267 4.907 4.640 0.000 0.000 0.256 72 D C -0.467 175.953 176.300 0.199 0.000 1.239 72 D CA -0.592 53.529 54.000 0.203 0.000 0.925 72 D CB 1.212 42.169 40.800 0.260 0.000 1.145 72 D HN 0.563 nan 8.370 nan 0.000 0.542 73 N N 0.553 119.251 118.700 -0.004 0.000 2.453 73 N HA -0.117 4.623 4.740 0.000 0.000 0.183 73 N C 1.469 177.066 175.510 0.145 0.000 1.041 73 N CA 0.852 53.859 53.050 -0.071 0.000 0.900 73 N CB 0.079 38.428 38.487 -0.230 0.000 0.961 73 N HN 0.393 nan 8.380 nan 0.000 0.443 74 S N -0.747 115.023 115.700 0.115 0.000 2.558 74 S HA 0.167 4.637 4.470 0.000 0.000 0.217 74 S C 1.198 175.868 174.600 0.116 0.000 0.975 74 S CA 0.285 58.544 58.200 0.098 0.000 0.912 74 S CB 0.165 63.404 63.200 0.064 0.000 0.776 74 S HN 0.172 nan 8.310 nan 0.000 0.526 75 K N 0.769 121.270 120.400 0.170 0.000 2.438 75 K HA 0.258 4.578 4.320 0.000 0.000 0.206 75 K C -0.613 176.062 176.600 0.126 0.000 1.081 75 K CA -0.309 56.063 56.287 0.142 0.000 1.053 75 K CB 0.323 32.922 32.500 0.164 0.000 0.908 75 K HN 0.090 nan 8.250 nan 0.000 0.556 76 N N 1.694 120.521 118.700 0.211 0.000 2.696 76 N HA -0.137 4.603 4.740 0.000 0.000 0.256 76 N C -1.338 174.078 175.510 -0.156 0.000 1.031 76 N CA 0.888 53.901 53.050 -0.062 0.000 0.730 76 N CB -1.141 37.206 38.487 -0.234 0.000 0.894 76 N HN 0.055 nan 8.380 nan 0.000 0.544 77 S N -0.024 115.842 115.700 0.277 0.000 2.548 77 S HA 0.775 5.245 4.470 0.000 0.000 0.286 77 S C -0.568 174.141 174.600 0.182 0.000 1.098 77 S CA -0.744 57.493 58.200 0.061 0.000 0.930 77 S CB 2.743 65.976 63.200 0.056 0.000 1.070 77 S HN 0.316 nan 8.310 nan 0.000 0.480 78 L N 2.356 123.472 121.223 -0.179 0.000 2.388 78 L HA 0.748 5.088 4.340 0.000 0.000 0.264 78 L C -2.139 174.628 176.870 -0.172 0.000 0.998 78 L CA -0.358 54.482 54.840 0.001 0.000 0.817 78 L CB 1.284 43.325 42.059 -0.029 0.000 1.338 78 L HN 0.732 nan 8.230 nan 0.000 0.414 79 Y N 4.327 124.868 120.300 0.402 0.000 2.553 79 Y HA 0.753 5.303 4.550 -0.000 0.000 0.347 79 Y C -1.112 174.960 175.900 0.288 0.000 1.019 79 Y CA -0.918 57.377 58.100 0.324 0.000 1.032 79 Y CB 2.181 40.731 38.460 0.149 0.000 1.284 79 Y HN 0.523 nan 8.280 nan 0.000 0.466 80 L N 2.901 124.167 121.223 0.073 0.000 2.482 80 L HA 0.526 4.866 4.340 0.000 0.000 0.269 80 L C -1.150 175.487 176.870 -0.388 0.000 0.967 80 L CA -0.680 53.948 54.840 -0.355 0.000 0.851 80 L CB 1.688 43.034 42.059 -1.188 0.000 1.242 80 L HN 0.727 nan 8.230 nan 0.000 0.404 81 Q N 3.869 123.479 119.800 -0.317 0.000 2.226 81 Q HA 0.899 5.240 4.340 0.000 0.000 0.256 81 Q C -1.814 173.905 176.000 -0.469 0.000 0.962 81 Q CA -0.207 55.416 55.803 -0.300 0.000 0.887 81 Q CB 1.614 30.259 28.738 -0.154 0.000 1.282 81 Q HN 0.740 nan 8.270 nan 0.000 0.449 82 L N 1.657 122.914 121.223 0.056 0.000 2.653 82 L HA 0.561 4.901 4.340 0.000 0.000 0.257 82 L C -1.035 175.862 176.870 0.044 0.000 0.969 82 L CA -0.817 54.069 54.840 0.077 0.000 0.869 82 L CB 2.476 44.563 42.059 0.046 0.000 1.439 82 L HN 0.591 nan 8.230 nan 0.000 0.414 83 K N -0.871 119.560 120.400 0.051 0.000 2.400 83 K HA 0.443 4.764 4.320 0.000 0.000 0.246 83 K C 0.545 177.168 176.600 0.038 0.000 0.995 83 K CA -0.395 55.909 56.287 0.027 0.000 0.840 83 K CB 2.253 34.757 32.500 0.008 0.000 1.293 83 K HN 0.738 nan 8.250 nan 0.000 0.445 84 T N -1.862 112.706 114.554 0.024 0.000 2.833 84 T HA -0.144 4.206 4.350 0.000 0.000 0.269 84 T C 1.222 175.946 174.700 0.040 0.000 1.054 84 T CA 1.361 63.479 62.100 0.029 0.000 1.135 84 T CB -0.162 68.714 68.868 0.013 0.000 0.869 84 T HN 0.524 nan 8.240 nan 0.000 0.466 85 E N 1.588 121.808 120.200 0.033 0.000 2.265 85 E HA -0.061 4.289 4.350 0.000 0.000 0.196 85 E C 1.644 178.283 176.600 0.064 0.000 0.996 85 E CA 0.992 57.414 56.400 0.037 0.000 0.832 85 E CB -0.315 29.396 29.700 0.018 0.000 0.756 85 E HN 0.573 nan 8.360 nan 0.000 0.491 86 D N 0.074 120.529 120.400 0.091 0.000 2.349 86 D HA -0.020 4.620 4.640 0.000 0.000 0.224 86 D C -0.158 176.265 176.300 0.205 0.000 1.029 86 D CA 0.430 54.536 54.000 0.177 0.000 0.879 86 D CB -0.108 40.839 40.800 0.245 0.000 0.906 86 D HN 0.027 nan 8.370 nan 0.000 0.528 87 T N 1.403 116.031 114.554 0.122 0.000 2.817 87 T HA 0.472 4.822 4.350 0.000 0.000 0.295 87 T C 0.264 175.004 174.700 0.067 0.000 0.958 87 T CA -0.017 62.139 62.100 0.094 0.000 1.157 87 T CB 0.888 69.789 68.868 0.054 0.000 0.898 87 T HN 0.174 nan 8.240 nan 0.000 0.536 88 A N 3.377 126.231 122.820 0.058 0.000 2.452 88 A HA 0.599 4.919 4.320 0.000 0.000 0.294 88 A C -1.415 176.103 177.584 -0.110 0.000 1.010 88 A CA -1.063 50.937 52.037 -0.061 0.000 0.613 88 A CB 0.345 19.299 19.000 -0.076 0.000 1.363 88 A HN 0.547 nan 8.150 nan 0.000 0.463 89 F N -0.282 119.650 119.950 -0.029 0.000 2.406 89 F HA 0.603 5.130 4.527 -0.000 0.000 0.327 89 F C -0.021 175.636 175.800 -0.238 0.000 1.153 89 F CA 0.886 58.843 58.000 -0.071 0.000 1.218 89 F CB 0.613 39.525 39.000 -0.147 0.000 1.215 89 F HN 0.442 nan 8.300 nan 0.000 0.570 90 Y N 0.782 121.026 120.300 -0.094 0.000 2.386 90 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 90 Y C -1.036 174.802 175.900 -0.102 0.000 1.002 90 Y CA -1.002 57.105 58.100 0.010 0.000 1.068 90 Y CB 1.434 39.933 38.460 0.065 0.000 1.203 90 Y HN 0.306 nan 8.280 nan 0.000 0.443 91 F N 2.218 122.475 119.950 0.512 0.000 2.522 91 F HA 0.650 5.177 4.527 0.000 0.000 0.324 91 F C 0.009 176.052 175.800 0.405 0.000 1.077 91 F CA -1.242 57.022 58.000 0.440 0.000 0.944 91 F CB 1.265 40.530 39.000 0.442 0.000 1.175 91 F HN 0.502 nan 8.300 nan 0.000 0.468 92 c N 1.492 120.273 118.600 0.300 0.000 2.382 92 c HA 0.992 5.562 4.570 0.000 0.000 0.327 92 c C -0.273 173.769 174.090 -0.081 0.000 1.250 92 c CA -0.352 55.874 56.329 -0.171 0.000 1.707 92 c CB 0.030 42.119 42.510 -0.702 0.000 2.272 92 c HN 1.108 nan 8.230 nan 0.000 0.506 93 A N 3.691 126.401 122.820 -0.183 0.000 2.532 93 A HA 0.895 5.215 4.320 0.000 0.000 0.290 93 A C -1.021 176.451 177.584 -0.187 0.000 1.143 93 A CA -0.722 51.128 52.037 -0.312 0.000 0.728 93 A CB 1.459 19.951 19.000 -0.847 0.000 1.317 93 A HN 1.093 nan 8.150 nan 0.000 0.414 94 K N 0.348 120.616 120.400 -0.220 0.000 2.221 94 K HA 0.497 4.817 4.320 0.000 0.000 0.243 94 K C -1.623 174.973 176.600 -0.007 0.000 0.968 94 K CA -0.517 55.739 56.287 -0.052 0.000 0.846 94 K CB 1.665 34.105 32.500 -0.100 0.000 1.141 94 K HN 0.729 nan 8.250 nan 0.000 0.434 95 D N 1.434 121.901 120.400 0.112 0.000 2.419 95 D HA 0.244 4.884 4.640 0.000 0.000 0.234 95 D C -0.026 176.322 176.300 0.079 0.000 1.014 95 D CA -0.344 53.727 54.000 0.119 0.000 0.919 95 D CB 2.035 43.001 40.800 0.276 0.000 1.366 95 D HN 0.520 nan 8.370 nan 0.000 0.490 96 K N 0.254 120.686 120.400 0.053 0.000 2.314 96 K HA 0.127 4.447 4.320 0.000 0.000 0.198 96 K C 0.885 177.524 176.600 0.064 0.000 1.045 96 K CA 0.588 56.904 56.287 0.049 0.000 0.988 96 K CB 0.119 32.634 32.500 0.024 0.000 0.783 96 K HN 0.686 nan 8.250 nan 0.000 0.484 97 G N 3.111 111.955 108.800 0.074 0.000 2.198 97 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 97 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 97 G C -0.533 174.403 174.900 0.059 0.000 1.025 97 G CA 0.331 45.478 45.100 0.080 0.000 0.769 97 G HN 0.277 nan 8.290 nan 0.000 0.507 98 D N 0.289 120.714 120.400 0.041 0.000 2.400 98 D HA 0.444 5.084 4.640 0.000 0.000 0.238 98 D C 1.174 177.491 176.300 0.029 0.000 1.157 98 D CA 1.251 55.268 54.000 0.029 0.000 0.889 98 D CB 1.021 41.832 40.800 0.018 0.000 1.199 98 D HN 0.784 nan 8.370 nan 0.000 0.436 99 S N -0.700 115.015 115.700 0.025 0.000 2.586 99 S HA 0.183 4.653 4.470 0.000 0.000 0.218 99 S C -0.397 174.215 174.600 0.020 0.000 0.761 99 S CA -0.754 57.461 58.200 0.025 0.000 0.999 99 S CB -0.553 62.670 63.200 0.039 0.000 1.634 99 S HN 0.143 nan 8.310 nan 0.000 0.482 100 M N 3.199 122.703 119.600 -0.160 0.000 2.250 100 M HA 0.472 4.952 4.480 0.000 0.000 0.344 100 M C 0.436 176.680 176.300 -0.094 0.000 1.150 100 M CA 0.122 55.285 55.300 -0.228 0.000 1.147 100 M CB 0.361 32.631 32.600 -0.550 0.000 1.498 100 M HN 0.380 nan 8.290 nan 0.000 0.461 101 D N -0.303 120.018 120.400 -0.131 0.000 2.712 101 D HA 0.363 5.003 4.640 0.000 0.000 0.300 101 D C -0.443 175.807 176.300 -0.084 0.000 1.521 101 D CA -0.291 53.681 54.000 -0.047 0.000 0.790 101 D CB 0.091 40.867 40.800 -0.041 0.000 1.155 101 D HN 0.732 nan 8.370 nan 0.000 0.456 102 G N 0.328 109.024 108.800 -0.175 0.000 2.378 102 G HA2 0.410 4.370 3.960 0.000 0.000 0.306 102 G HA3 0.410 4.370 3.960 0.000 0.000 0.306 102 G C -1.832 172.926 174.900 -0.237 0.000 1.413 102 G CA -1.028 43.984 45.100 -0.146 0.000 1.123 102 G HN -0.021 nan 8.290 nan 0.000 0.587 103 W N 1.193 122.463 121.300 -0.050 0.000 2.736 103 W HA 0.789 5.449 4.660 -0.000 0.000 0.355 103 W C 0.651 177.192 176.519 0.036 0.000 1.102 103 W CA -0.259 57.083 57.345 -0.006 0.000 1.164 103 W CB 2.215 31.645 29.460 -0.050 0.000 1.422 103 W HN 0.794 nan 8.180 nan 0.000 0.572 104 G N 0.220 109.243 108.800 0.372 0.000 2.820 104 G HA2 0.347 4.307 3.960 0.000 0.000 0.291 104 G HA3 0.347 4.307 3.960 0.000 0.000 0.291 104 G C 0.028 175.165 174.900 0.394 0.000 1.323 104 G CA -0.582 44.692 45.100 0.290 0.000 1.055 104 G HN 0.460 nan 8.290 nan 0.000 0.520 105 K N -1.169 119.394 120.400 0.271 0.000 1.997 105 K HA 0.432 4.752 4.320 0.000 0.000 0.212 105 K C 0.954 177.675 176.600 0.201 0.000 1.033 105 K CA 1.271 57.704 56.287 0.244 0.000 0.950 105 K CB -0.268 32.313 32.500 0.133 0.000 0.751 105 K HN 1.094 nan 8.250 nan 0.000 0.444 106 G N -1.204 107.640 108.800 0.073 0.000 2.351 106 G HA2 0.118 4.078 3.960 0.000 0.000 0.353 106 G HA3 0.118 4.078 3.960 0.000 0.000 0.353 106 G C -1.357 173.553 174.900 0.017 0.000 1.358 106 G CA -0.286 44.765 45.100 -0.081 0.000 0.995 106 G HN 0.347 nan 8.290 nan 0.000 0.611 107 T N -0.868 113.713 114.554 0.045 0.000 2.916 107 T HA 0.721 5.071 4.350 0.000 0.000 0.305 107 T C -0.026 174.733 174.700 0.098 0.000 1.119 107 T CA 0.416 62.562 62.100 0.077 0.000 1.008 107 T CB 1.669 70.564 68.868 0.044 0.000 1.129 107 T HN 0.960 nan 8.240 nan 0.000 0.480 108 T N 2.783 117.362 114.554 0.042 0.000 2.909 108 T HA 0.643 4.993 4.350 0.000 0.000 0.289 108 T C -0.579 174.059 174.700 -0.102 0.000 1.005 108 T CA -0.497 61.528 62.100 -0.125 0.000 1.084 108 T CB 1.191 69.930 68.868 -0.216 0.000 0.975 108 T HN 0.498 nan 8.240 nan 0.000 0.509 109 V N 2.528 122.373 119.914 -0.115 0.000 2.638 109 V HA 0.535 4.655 4.120 0.000 0.000 0.306 109 V C -0.384 175.679 176.094 -0.052 0.000 1.052 109 V CA -0.722 61.542 62.300 -0.059 0.000 0.885 109 V CB 2.418 34.233 31.823 -0.013 0.000 0.999 109 V HN 1.037 nan 8.190 nan 0.000 0.424 110 T N 4.005 118.543 114.554 -0.027 0.000 2.890 110 T HA 0.483 4.833 4.350 0.000 0.000 0.295 110 T C -0.630 174.106 174.700 0.060 0.000 0.993 110 T CA -0.399 61.712 62.100 0.020 0.000 0.979 110 T CB 1.496 70.379 68.868 0.026 0.000 0.967 110 T HN 0.301 nan 8.240 nan 0.000 0.441 111 V N 3.198 123.153 119.914 0.068 0.000 2.293 111 V HA 0.713 4.833 4.120 0.000 0.000 0.275 111 V C 0.049 176.184 176.094 0.068 0.000 1.021 111 V CA -0.401 61.935 62.300 0.061 0.000 0.815 111 V CB 0.883 32.735 31.823 0.048 0.000 1.025 111 V HN 0.892 nan 8.190 nan 0.000 0.448 112 S N 2.723 118.468 115.700 0.076 0.000 2.556 112 S HA 0.491 4.961 4.470 0.000 0.000 0.271 112 S C 0.513 175.078 174.600 -0.059 0.000 1.135 112 S CA 0.077 58.290 58.200 0.022 0.000 0.858 112 S CB 2.264 65.517 63.200 0.090 0.000 1.114 112 S HN 0.824 nan 8.310 nan 0.000 0.468 113 S N 1.743 117.373 115.700 -0.118 0.000 2.573 113 S HA 0.589 5.059 4.470 0.000 0.000 0.244 113 S C 0.361 174.823 174.600 -0.229 0.000 0.984 113 S CA -0.167 57.953 58.200 -0.133 0.000 1.001 113 S CB -0.100 63.045 63.200 -0.092 0.000 0.788 113 S HN 0.962 nan 8.310 nan 0.000 0.456 114 A N 1.141 123.703 122.820 -0.430 0.000 2.303 114 A HA 0.771 5.091 4.320 0.000 0.000 0.317 114 A C 0.169 177.374 177.584 -0.632 0.000 1.149 114 A CA -0.597 51.053 52.037 -0.644 0.000 0.822 114 A CB 0.940 19.279 19.000 -1.101 0.000 1.131 114 A HN 0.373 nan 8.150 nan 0.000 0.493 115 S N 0.686 116.167 115.700 -0.366 0.000 2.525 115 S HA 0.515 4.985 4.470 0.000 0.000 0.290 115 S C 0.540 175.140 174.600 0.001 0.000 1.152 115 S CA -0.098 58.018 58.200 -0.140 0.000 1.072 115 S CB 1.229 64.393 63.200 -0.060 0.000 1.027 115 S HN 1.105 nan 8.310 nan 0.000 0.500 116 T N 0.952 115.628 114.554 0.203 0.000 2.923 116 T HA 0.173 4.523 4.350 0.000 0.000 0.304 116 T C -0.371 174.484 174.700 0.259 0.000 1.044 116 T CA -0.020 62.296 62.100 0.360 0.000 1.141 116 T CB -0.062 68.967 68.868 0.269 0.000 1.023 116 T HN 0.708 nan 8.240 nan 0.000 0.533 117 K N 1.827 122.437 120.400 0.350 0.000 2.568 117 K HA 0.555 4.875 4.320 0.000 0.000 0.273 117 K C 0.031 176.819 176.600 0.313 0.000 0.951 117 K CA -0.771 55.670 56.287 0.256 0.000 0.854 117 K CB 1.630 34.231 32.500 0.168 0.000 1.424 117 K HN 0.896 nan 8.250 nan 0.000 0.427 118 G N 2.337 111.275 108.800 0.230 0.000 2.539 118 G HA2 0.455 4.415 3.960 0.000 0.000 0.258 118 G HA3 0.455 4.415 3.960 0.000 0.000 0.258 118 G C -2.514 172.438 174.900 0.087 0.000 1.202 118 G CA -1.046 44.173 45.100 0.198 0.000 0.851 118 G HN 0.442 nan 8.290 nan 0.000 0.556 119 P HA 0.339 nan 4.420 nan 0.000 0.293 119 P C -0.554 176.704 177.300 -0.069 0.000 1.291 119 P CA -0.540 62.552 63.100 -0.013 0.000 0.867 119 P CB 1.926 33.539 31.700 -0.145 0.000 1.074 120 S N 0.653 116.304 115.700 -0.082 0.000 2.537 120 S HA 0.345 4.815 4.470 0.000 0.000 0.275 120 S C 0.084 174.439 174.600 -0.409 0.000 1.272 120 S CA -0.471 57.551 58.200 -0.296 0.000 1.050 120 S CB 0.423 63.426 63.200 -0.329 0.000 0.961 120 S HN 0.221 nan 8.310 nan 0.000 0.496 121 V N 4.703 124.295 119.914 -0.536 0.000 2.305 121 V HA 0.388 4.508 4.120 0.000 0.000 0.275 121 V C -0.923 174.927 176.094 -0.406 0.000 1.020 121 V CA -0.563 61.521 62.300 -0.359 0.000 0.811 121 V CB -0.409 31.284 31.823 -0.217 0.000 1.031 121 V HN 0.699 nan 8.190 nan 0.000 0.439 122 F N 5.738 125.694 119.950 0.010 0.000 2.377 122 F HA 0.598 5.125 4.527 0.000 0.000 0.328 122 F C -1.883 173.933 175.800 0.026 0.000 1.094 122 F CA -2.799 55.212 58.000 0.017 0.000 1.093 122 F CB 1.004 40.016 39.000 0.021 0.000 1.214 122 F HN 0.241 nan 8.300 nan 0.000 0.518 123 P HA 0.247 nan 4.420 nan 0.000 0.293 123 P C -0.920 176.464 177.300 0.140 0.000 1.300 123 P CA -0.141 63.048 63.100 0.148 0.000 0.792 123 P CB 1.127 32.899 31.700 0.119 0.000 0.925 124 L N 3.053 124.358 121.223 0.136 0.000 2.407 124 L HA 0.465 4.805 4.340 0.000 0.000 0.261 124 L C 0.874 177.794 176.870 0.084 0.000 1.108 124 L CA -0.597 54.306 54.840 0.104 0.000 0.995 124 L CB 0.437 42.562 42.059 0.109 0.000 1.349 124 L HN 0.369 nan 8.230 nan 0.000 0.423 125 A N 4.298 127.156 122.820 0.063 0.000 2.286 125 A HA 0.791 5.111 4.320 0.000 0.000 0.286 125 A C -1.898 175.696 177.584 0.016 0.000 1.097 125 A CA -1.078 50.983 52.037 0.040 0.000 0.821 125 A CB 0.094 19.121 19.000 0.044 0.000 1.076 125 A HN 0.418 nan 8.150 nan 0.000 0.490 135 T N -2.194 112.350 114.554 -0.018 0.000 2.883 135 T HA 0.898 5.248 4.350 0.000 0.000 0.296 135 T C -0.477 174.203 174.700 -0.034 0.000 1.117 135 T CA -0.212 61.873 62.100 -0.027 0.000 1.006 135 T CB 2.626 71.477 68.868 -0.028 0.000 1.191 135 T HN 1.360 nan 8.240 nan 0.000 0.508 136 A N 0.431 123.220 122.820 -0.052 0.000 2.515 136 A HA 0.982 5.302 4.320 0.000 0.000 0.296 136 A C -0.659 176.872 177.584 -0.088 0.000 1.094 136 A CA -0.785 51.215 52.037 -0.062 0.000 0.718 136 A CB 1.425 20.386 19.000 -0.065 0.000 1.307 136 A HN 1.686 nan 8.150 nan 0.000 0.408 137 A N 0.566 123.342 122.820 -0.074 0.000 2.355 137 A HA 0.838 5.158 4.320 0.000 0.000 0.317 137 A C -0.874 176.664 177.584 -0.077 0.000 1.094 137 A CA -0.432 51.557 52.037 -0.079 0.000 0.764 137 A CB 0.673 19.657 19.000 -0.027 0.000 1.230 137 A HN 2.067 nan 8.150 nan 0.000 0.448 138 L N -0.512 120.646 121.223 -0.109 0.000 2.469 138 L HA 1.077 5.417 4.340 0.000 0.000 0.256 138 L C -0.001 176.897 176.870 0.046 0.000 1.006 138 L CA 0.048 54.861 54.840 -0.045 0.000 0.832 138 L CB 1.352 43.348 42.059 -0.106 0.000 1.421 138 L HN 1.402 nan 8.230 nan 0.000 0.410 139 G N -1.062 107.874 108.800 0.226 0.000 2.428 139 G HA2 0.561 4.521 3.960 0.000 0.000 0.305 139 G HA3 0.561 4.521 3.960 0.000 0.000 0.305 139 G C -1.737 173.383 174.900 0.365 0.000 1.260 139 G CA -0.138 45.258 45.100 0.493 0.000 0.853 139 G HN 0.872 nan 8.290 nan 0.000 0.480 140 c N -0.879 117.898 118.600 0.296 0.000 2.562 140 c HA 0.795 5.365 4.570 0.000 0.000 0.332 140 c C -0.410 173.766 174.090 0.144 0.000 1.201 140 c CA -0.481 55.933 56.329 0.141 0.000 1.803 140 c CB 1.182 43.686 42.510 -0.010 0.000 2.328 140 c HN 0.725 nan 8.230 nan 0.000 0.500 141 L N 2.427 123.736 121.223 0.144 0.000 2.356 141 L HA 0.518 4.858 4.340 0.000 0.000 0.264 141 L C -0.618 176.345 176.870 0.155 0.000 1.029 141 L CA 0.185 55.129 54.840 0.174 0.000 0.897 141 L CB 0.604 42.806 42.059 0.238 0.000 1.256 141 L HN 0.540 nan 8.230 nan 0.000 0.444 142 V N 5.603 125.571 119.914 0.091 0.000 2.370 142 V HA 0.275 4.395 4.120 0.000 0.000 0.257 142 V C 0.339 176.526 176.094 0.155 0.000 1.064 142 V CA -0.274 62.050 62.300 0.040 0.000 0.975 142 V CB -0.099 31.683 31.823 -0.068 0.000 1.067 142 V HN 0.781 nan 8.190 nan 0.000 0.485 143 K N 2.684 123.200 120.400 0.194 0.000 2.340 143 K HA 0.631 4.951 4.320 0.000 0.000 0.244 143 K C -0.974 175.774 176.600 0.247 0.000 0.973 143 K CA -0.879 55.559 56.287 0.252 0.000 0.828 143 K CB 1.751 34.400 32.500 0.247 0.000 1.226 143 K HN 0.286 nan 8.250 nan 0.000 0.437 144 D N 1.147 121.672 120.400 0.208 0.000 3.908 144 D HA -0.189 4.451 4.640 0.000 0.000 0.237 144 D C -1.430 175.000 176.300 0.216 0.000 1.091 144 D CA 1.575 55.662 54.000 0.145 0.000 1.147 144 D CB -1.095 39.778 40.800 0.121 0.000 0.857 144 D HN 0.646 nan 8.370 nan 0.000 0.410 145 Y N -0.596 119.749 120.300 0.076 0.000 2.638 145 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 145 Y C -1.724 174.329 175.900 0.255 0.000 1.155 145 Y CA -1.647 56.475 58.100 0.036 0.000 1.046 145 Y CB 1.528 39.852 38.460 -0.228 0.000 1.303 145 Y HN 0.084 nan 8.280 nan 0.000 0.460 146 F N 3.454 123.504 119.950 0.167 0.000 2.669 146 F HA 0.665 5.192 4.527 0.000 0.000 0.315 146 F C -3.064 172.944 175.800 0.347 0.000 1.109 146 F CA -1.571 56.560 58.000 0.218 0.000 1.028 146 F CB 2.386 41.446 39.000 0.101 0.000 1.287 146 F HN 0.467 nan 8.300 nan 0.000 0.452 147 P HA 0.296 nan 4.420 nan 0.000 0.325 147 P C -1.082 176.163 177.300 -0.091 0.000 1.298 147 P CA -0.278 62.467 63.100 -0.593 0.000 0.771 147 P CB 1.214 32.423 31.700 -0.819 0.000 1.389 148 E N -0.019 119.978 120.200 -0.339 0.000 2.392 148 E HA 0.253 4.603 4.350 0.000 0.000 0.256 148 E C -1.802 174.778 176.600 -0.034 0.000 1.145 148 E CA -0.835 55.458 56.400 -0.178 0.000 0.929 148 E CB -0.511 28.951 29.700 -0.398 0.000 0.998 148 E HN 0.429 nan 8.360 nan 0.000 0.442 149 P HA 0.388 nan 4.420 nan 0.000 0.291 149 P C -1.289 176.053 177.300 0.071 0.000 1.304 149 P CA -0.743 62.377 63.100 0.033 0.000 0.929 149 P CB 1.441 33.134 31.700 -0.011 0.000 1.317 150 V N -0.230 119.660 119.914 -0.041 0.000 2.638 150 V HA 0.624 4.744 4.120 0.000 0.000 0.306 150 V C -0.500 175.526 176.094 -0.114 0.000 1.052 150 V CA -0.287 61.927 62.300 -0.143 0.000 0.885 150 V CB 1.736 33.240 31.823 -0.532 0.000 0.999 150 V HN 0.939 nan 8.190 nan 0.000 0.424 151 T N 3.722 118.224 114.554 -0.087 0.000 2.943 151 T HA 0.859 5.209 4.350 0.000 0.000 0.284 151 T C -0.725 173.921 174.700 -0.091 0.000 1.015 151 T CA -0.634 61.425 62.100 -0.070 0.000 1.042 151 T CB 1.748 70.587 68.868 -0.048 0.000 1.055 151 T HN 0.762 nan 8.240 nan 0.000 0.500 152 V N 1.755 121.626 119.914 -0.073 0.000 2.925 152 V HA 0.833 4.953 4.120 0.000 0.000 0.311 152 V C -0.151 175.897 176.094 -0.077 0.000 1.104 152 V CA -0.705 61.530 62.300 -0.109 0.000 0.954 152 V CB 2.000 33.774 31.823 -0.082 0.000 1.022 152 V HN 1.402 nan 8.190 nan 0.000 0.427 153 S N 1.354 116.948 115.700 -0.178 0.000 2.705 153 S HA 0.859 5.329 4.470 0.000 0.000 0.280 153 S C -2.212 172.222 174.600 -0.276 0.000 1.174 153 S CA -0.832 57.328 58.200 -0.066 0.000 0.823 153 S CB 1.976 65.165 63.200 -0.018 0.000 1.162 153 S HN 0.570 nan 8.310 nan 0.000 0.487 154 W N 0.534 121.844 121.300 0.018 0.000 3.097 154 W HA 0.545 5.205 4.660 -0.000 0.000 0.335 154 W C -0.486 176.037 176.519 0.006 0.000 1.114 154 W CA -0.305 57.059 57.345 0.031 0.000 1.231 154 W CB 0.956 30.455 29.460 0.065 0.000 1.388 154 W HN 0.856 nan 8.180 nan 0.000 0.485 155 N N 1.478 120.287 118.700 0.182 0.000 2.710 155 N HA -0.240 4.500 4.740 0.000 0.000 0.249 155 N C -0.103 175.437 175.510 0.051 0.000 1.059 155 N CA 1.728 54.829 53.050 0.085 0.000 0.720 155 N CB -1.649 36.876 38.487 0.063 0.000 0.983 155 N HN 0.483 nan 8.380 nan 0.000 0.544 156 S N -2.593 113.127 115.700 0.032 0.000 3.791 156 S HA -0.011 4.459 4.470 0.000 0.000 0.393 156 S C 1.395 176.013 174.600 0.031 0.000 0.936 156 S CA 1.421 59.629 58.200 0.014 0.000 1.234 156 S CB -1.583 61.618 63.200 0.003 0.000 0.891 156 S HN 1.616 nan 8.310 nan 0.000 0.519 157 G N -0.002 108.832 108.800 0.056 0.000 2.220 157 G HA2 -0.266 3.694 3.960 0.000 0.000 0.269 157 G HA3 -0.266 3.694 3.960 0.000 0.000 0.269 157 G C 1.135 176.074 174.900 0.064 0.000 0.977 157 G CA 1.219 46.356 45.100 0.063 0.000 0.634 157 G HN 1.809 nan 8.290 nan 0.000 0.539 158 A N -0.442 122.413 122.820 0.059 0.000 1.851 158 A HA 0.356 4.676 4.320 0.000 0.000 0.216 158 A C 1.451 179.065 177.584 0.050 0.000 1.195 158 A CA 1.745 53.807 52.037 0.041 0.000 0.622 158 A CB -0.198 18.817 19.000 0.026 0.000 0.831 158 A HN 1.383 nan 8.150 nan 0.000 0.444 159 L N 1.096 122.369 121.223 0.083 0.000 2.313 159 L HA 0.371 4.711 4.340 0.000 0.000 0.282 159 L C 1.051 177.972 176.870 0.085 0.000 1.092 159 L CA 1.357 56.240 54.840 0.071 0.000 0.831 159 L CB 0.982 43.092 42.059 0.085 0.000 1.159 159 L HN 0.427 nan 8.230 nan 0.000 0.442 160 T N -1.437 113.139 114.554 0.038 0.000 3.010 160 T HA 0.143 4.494 4.350 0.000 0.000 0.253 160 T C 0.556 175.258 174.700 0.002 0.000 0.939 160 T CA 0.385 62.506 62.100 0.036 0.000 0.910 160 T CB -0.295 68.595 68.868 0.037 0.000 1.226 160 T HN 0.596 nan 8.240 nan 0.000 0.508 161 S N 1.255 116.949 115.700 -0.010 0.000 2.510 161 S HA 0.508 4.978 4.470 0.000 0.000 0.279 161 S C 1.566 176.139 174.600 -0.045 0.000 1.284 161 S CA 0.175 58.364 58.200 -0.020 0.000 1.059 161 S CB 0.226 63.418 63.200 -0.013 0.000 0.901 161 S HN 1.539 nan 8.310 nan 0.000 0.491 162 G N 1.634 110.407 108.800 -0.044 0.000 2.179 162 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 162 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 162 G C 0.030 174.880 174.900 -0.083 0.000 0.977 162 G CA -0.023 45.039 45.100 -0.063 0.000 0.641 162 G HN 1.109 nan 8.290 nan 0.000 0.533 163 V N 0.621 120.490 119.914 -0.075 0.000 2.546 163 V HA 0.632 4.752 4.120 0.000 0.000 0.284 163 V C 0.167 176.290 176.094 0.049 0.000 1.050 163 V CA -0.090 62.167 62.300 -0.071 0.000 0.981 163 V CB 1.575 33.362 31.823 -0.059 0.000 0.990 163 V HN 0.510 nan 8.190 nan 0.000 0.474 164 H N 1.853 120.883 119.070 -0.066 0.000 3.181 164 H HA 0.424 4.980 4.556 0.000 0.000 0.331 164 H C -0.537 174.703 175.328 -0.147 0.000 0.988 164 H CA -0.226 55.725 56.048 -0.161 0.000 1.449 164 H CB 1.341 30.919 29.762 -0.307 0.000 1.749 164 H HN 0.640 nan 8.280 nan 0.000 0.501 165 T N 6.267 120.559 114.554 -0.436 0.000 2.728 165 T HA 0.217 4.567 4.350 0.000 0.000 0.296 165 T C 0.050 174.476 174.700 -0.457 0.000 0.940 165 T CA -0.188 61.763 62.100 -0.247 0.000 1.013 165 T CB -0.228 68.591 68.868 -0.083 0.000 0.912 165 T HN 0.280 nan 8.240 nan 0.000 0.484 166 F N 3.597 123.458 119.950 -0.148 0.000 2.403 166 F HA 0.366 4.893 4.527 0.000 0.000 0.320 166 F C -1.421 174.370 175.800 -0.015 0.000 1.176 166 F CA -1.997 55.962 58.000 -0.069 0.000 1.206 166 F CB 0.065 39.102 39.000 0.062 0.000 1.235 166 F HN 0.371 nan 8.300 nan 0.000 0.565 167 P HA 0.230 nan 4.420 nan 0.000 0.272 167 P C -1.406 176.007 177.300 0.188 0.000 1.230 167 P CA -0.430 62.773 63.100 0.171 0.000 0.788 167 P CB 0.515 32.319 31.700 0.173 0.000 0.949 168 A N 1.776 124.691 122.820 0.158 0.000 2.301 168 A HA 0.447 4.767 4.320 0.000 0.000 0.298 168 A C -0.119 177.584 177.584 0.198 0.000 1.185 168 A CA -0.499 51.654 52.037 0.194 0.000 0.830 168 A CB 0.341 19.453 19.000 0.187 0.000 1.112 168 A HN 0.433 nan 8.150 nan 0.000 0.508 169 V N 3.131 123.157 119.914 0.186 0.000 2.997 169 V HA 0.554 4.674 4.120 0.000 0.000 0.311 169 V C -0.579 175.600 176.094 0.141 0.000 1.066 169 V CA -0.660 61.726 62.300 0.142 0.000 1.039 169 V CB 1.560 33.435 31.823 0.088 0.000 1.081 169 V HN 0.853 nan 8.190 nan 0.000 0.467 170 L N 4.776 126.038 121.223 0.064 0.000 2.298 170 L HA 0.488 4.828 4.340 0.000 0.000 0.284 170 L C 0.161 176.978 176.870 -0.088 0.000 1.013 170 L CA 0.114 54.910 54.840 -0.074 0.000 0.824 170 L CB 1.364 43.383 42.059 -0.067 0.000 1.221 170 L HN 0.680 nan 8.230 nan 0.000 0.418 171 Q N 1.545 121.264 119.800 -0.135 0.000 2.584 171 Q HA 0.060 4.400 4.340 0.000 0.000 0.218 171 Q C 0.903 176.850 176.000 -0.089 0.000 1.079 171 Q CA 0.271 56.021 55.803 -0.089 0.000 1.008 171 Q CB 0.852 29.539 28.738 -0.086 0.000 1.267 171 Q HN 0.739 nan 8.270 nan 0.000 0.586 172 S N -0.235 115.428 115.700 -0.062 0.000 2.562 172 S HA -0.057 4.413 4.470 0.000 0.000 0.221 172 S C 1.335 175.896 174.600 -0.065 0.000 0.975 172 S CA 0.869 59.036 58.200 -0.054 0.000 0.918 172 S CB 0.086 63.264 63.200 -0.037 0.000 0.772 172 S HN 0.584 nan 8.310 nan 0.000 0.531 173 S N -0.543 115.109 115.700 -0.079 0.000 2.517 173 S HA 0.429 4.899 4.470 0.000 0.000 0.214 173 S C 1.417 175.943 174.600 -0.123 0.000 0.991 173 S CA 0.585 58.733 58.200 -0.086 0.000 0.906 173 S CB 0.084 63.241 63.200 -0.072 0.000 0.789 173 S HN 1.088 nan 8.310 nan 0.000 0.513 174 G N 0.848 109.558 108.800 -0.150 0.000 2.134 174 G HA2 -0.139 3.821 3.960 0.000 0.000 0.209 174 G HA3 -0.139 3.821 3.960 0.000 0.000 0.209 174 G C -0.278 174.484 174.900 -0.229 0.000 0.993 174 G CA 0.004 44.991 45.100 -0.187 0.000 0.669 174 G HN 0.483 nan 8.290 nan 0.000 0.519 175 L N -0.420 120.651 121.223 -0.252 0.000 2.330 175 L HA 0.723 5.063 4.340 0.000 0.000 0.271 175 L C 0.358 176.965 176.870 -0.440 0.000 1.013 175 L CA -1.525 53.161 54.840 -0.256 0.000 0.816 175 L CB 1.289 43.290 42.059 -0.097 0.000 1.287 175 L HN 0.105 nan 8.230 nan 0.000 0.435 176 Y N -0.241 119.828 120.300 -0.386 0.000 2.432 176 Y HA 0.567 5.117 4.550 0.000 0.000 0.322 176 Y C 0.319 176.062 175.900 -0.262 0.000 1.246 176 Y CA -0.400 57.409 58.100 -0.486 0.000 1.268 176 Y CB 1.871 39.780 38.460 -0.917 0.000 1.276 176 Y HN 0.450 nan 8.280 nan 0.000 0.499 177 S N 1.089 116.914 115.700 0.208 0.000 2.537 177 S HA 0.720 5.190 4.470 0.000 0.000 0.271 177 S C -1.612 173.156 174.600 0.281 0.000 1.148 177 S CA -0.843 57.537 58.200 0.301 0.000 0.868 177 S CB 1.735 65.036 63.200 0.168 0.000 1.115 177 S HN 0.573 nan 8.310 nan 0.000 0.461 178 L N -1.064 120.310 121.223 0.251 0.000 2.630 178 L HA 1.040 5.380 4.340 0.000 0.000 0.249 178 L C -0.778 176.186 176.870 0.157 0.000 1.130 178 L CA -0.693 54.264 54.840 0.195 0.000 0.987 178 L CB 0.861 43.046 42.059 0.210 0.000 1.575 178 L HN 0.557 nan 8.230 nan 0.000 0.386 179 S N -1.016 114.802 115.700 0.196 0.000 2.550 179 S HA 0.749 5.219 4.470 0.000 0.000 0.270 179 S C -1.262 173.558 174.600 0.366 0.000 1.145 179 S CA -0.552 57.780 58.200 0.220 0.000 0.852 179 S CB 1.640 64.900 63.200 0.100 0.000 1.119 179 S HN 0.830 nan 8.310 nan 0.000 0.465 180 S N 1.801 117.718 115.700 0.361 0.000 2.746 180 S HA 0.567 5.037 4.470 0.000 0.000 0.273 180 S C -0.942 173.971 174.600 0.522 0.000 1.172 180 S CA -0.433 58.031 58.200 0.440 0.000 1.116 180 S CB 0.086 63.530 63.200 0.405 0.000 1.057 180 S HN 0.497 nan 8.310 nan 0.000 0.483 181 V N 4.138 124.300 119.914 0.412 0.000 2.617 181 V HA 0.710 4.830 4.120 0.000 0.000 0.298 181 V C 0.022 176.114 176.094 -0.004 0.000 1.048 181 V CA -0.720 61.723 62.300 0.238 0.000 0.964 181 V CB 1.654 33.654 31.823 0.295 0.000 1.004 181 V HN 0.629 nan 8.190 nan 0.000 0.466 182 V N 4.209 123.983 119.914 -0.234 0.000 2.498 182 V HA 0.447 4.567 4.120 0.000 0.000 0.283 182 V C 0.158 176.084 176.094 -0.281 0.000 1.015 182 V CA -0.098 61.966 62.300 -0.393 0.000 0.867 182 V CB 1.848 33.129 31.823 -0.904 0.000 1.025 182 V HN 1.109 nan 8.190 nan 0.000 0.441 183 T N 4.519 118.978 114.554 -0.159 0.000 2.851 183 T HA 0.664 5.014 4.350 0.000 0.000 0.298 183 T C -0.115 174.517 174.700 -0.114 0.000 0.977 183 T CA 0.133 62.160 62.100 -0.121 0.000 1.126 183 T CB 1.161 69.988 68.868 -0.069 0.000 0.916 183 T HN 1.583 nan 8.240 nan 0.000 0.529 184 V N -0.589 119.256 119.914 -0.115 0.000 3.159 184 V HA 0.768 4.888 4.120 0.000 0.000 0.308 184 V C -2.987 173.082 176.094 -0.042 0.000 1.190 184 V CA -3.073 59.190 62.300 -0.061 0.000 1.037 184 V CB 1.786 33.584 31.823 -0.042 0.000 1.060 184 V HN 0.727 nan 8.190 nan 0.000 0.437 185 P HA 0.114 nan 4.420 nan 0.000 0.266 185 P C 0.730 178.029 177.300 -0.002 0.000 1.215 185 P CA 0.453 63.552 63.100 -0.001 0.000 0.763 185 P CB 1.071 32.779 31.700 0.014 0.000 0.806 186 S N 1.064 116.756 115.700 -0.013 0.000 2.727 186 S HA -0.048 4.422 4.470 0.000 0.000 0.226 186 S C 1.273 175.874 174.600 0.003 0.000 0.963 186 S CA 0.563 58.755 58.200 -0.014 0.000 0.950 186 S CB -0.879 62.309 63.200 -0.020 0.000 0.779 186 S HN 0.524 nan 8.310 nan 0.000 0.532 187 S N 0.730 116.437 115.700 0.012 0.000 2.505 187 S HA 0.106 4.576 4.470 0.000 0.000 0.216 187 S C 1.411 176.029 174.600 0.029 0.000 1.018 187 S CA 0.194 58.404 58.200 0.017 0.000 0.911 187 S CB -0.350 62.857 63.200 0.013 0.000 0.818 187 S HN 0.590 nan 8.310 nan 0.000 0.497 188 S N 0.955 116.682 115.700 0.044 0.000 2.597 188 S HA 0.423 4.893 4.470 0.000 0.000 0.224 188 S C 0.080 174.739 174.600 0.099 0.000 0.955 188 S CA -0.580 57.658 58.200 0.064 0.000 0.933 188 S CB -0.537 62.706 63.200 0.071 0.000 0.788 188 S HN 0.257 nan 8.310 nan 0.000 0.488 189 L N 1.962 123.235 121.223 0.084 0.000 2.417 189 L HA 0.619 4.959 4.340 0.000 0.000 0.268 189 L C 1.497 178.414 176.870 0.079 0.000 1.158 189 L CA 1.499 56.400 54.840 0.101 0.000 0.819 189 L CB 0.133 42.222 42.059 0.050 0.000 1.112 189 L HN 0.437 nan 8.230 nan 0.000 0.458 190 G N 0.703 109.558 108.800 0.091 0.000 2.159 190 G HA2 -0.308 3.652 3.960 0.000 0.000 0.256 190 G HA3 -0.308 3.652 3.960 0.000 0.000 0.256 190 G C 0.618 175.552 174.900 0.055 0.000 0.977 190 G CA 0.777 45.916 45.100 0.065 0.000 0.652 190 G HN 0.879 nan 8.290 nan 0.000 0.531 191 T N -3.806 110.786 114.554 0.063 0.000 3.080 191 T HA 0.501 4.851 4.350 0.000 0.000 0.280 191 T C 0.350 175.066 174.700 0.027 0.000 0.926 191 T CA 0.658 62.782 62.100 0.039 0.000 0.883 191 T CB 0.632 69.519 68.868 0.032 0.000 1.194 191 T HN 0.509 nan 8.240 nan 0.000 0.541 192 Q N 1.881 121.709 119.800 0.045 0.000 2.359 192 Q HA 0.551 4.891 4.340 0.000 0.000 0.274 192 Q C -1.226 174.757 176.000 -0.030 0.000 1.074 192 Q CA -0.884 54.896 55.803 -0.037 0.000 0.810 192 Q CB 2.408 31.082 28.738 -0.107 0.000 1.342 192 Q HN 0.420 nan 8.270 nan 0.000 0.427 193 T N -1.322 113.165 114.554 -0.111 0.000 2.837 193 T HA 0.576 4.926 4.350 0.000 0.000 0.285 193 T C -0.821 173.796 174.700 -0.139 0.000 0.984 193 T CA -0.427 61.663 62.100 -0.016 0.000 1.049 193 T CB 0.444 69.320 68.868 0.013 0.000 0.947 193 T HN 0.388 nan 8.240 nan 0.000 0.472 194 Y N 2.175 122.556 120.300 0.136 0.000 2.345 194 Y HA 0.549 5.099 4.550 0.000 0.000 0.331 194 Y C 0.094 176.164 175.900 0.283 0.000 0.959 194 Y CA -1.166 57.084 58.100 0.250 0.000 1.204 194 Y CB 1.067 39.678 38.460 0.252 0.000 1.135 194 Y HN 0.554 nan 8.280 nan 0.000 0.477 195 I N 3.137 123.913 120.570 0.343 0.000 2.404 195 I HA 0.244 4.414 4.170 0.000 0.000 0.293 195 I C -0.508 175.525 176.117 -0.140 0.000 0.992 195 I CA -0.781 60.586 61.300 0.112 0.000 1.149 195 I CB 1.486 39.508 38.000 0.037 0.000 1.315 195 I HN 0.592 nan 8.210 nan 0.000 0.446 196 c N 6.527 124.910 118.600 -0.361 0.000 2.168 196 c HA 0.334 4.904 4.570 0.000 0.000 0.333 196 c C 0.226 174.041 174.090 -0.459 0.000 1.106 196 c CA -0.697 55.172 56.329 -0.766 0.000 1.574 196 c CB -1.725 40.409 42.510 -0.627 0.000 2.055 196 c HN 0.744 nan 8.230 nan 0.000 0.473 197 N N 4.086 122.521 118.700 -0.442 0.000 2.415 197 N HA 0.403 5.143 4.740 0.000 0.000 0.246 197 N C -0.636 174.732 175.510 -0.237 0.000 1.078 197 N CA -0.311 52.586 53.050 -0.256 0.000 0.942 197 N CB 1.144 39.528 38.487 -0.173 0.000 1.140 197 N HN 0.480 nan 8.380 nan 0.000 0.501 198 V N 2.289 122.089 119.914 -0.191 0.000 2.630 198 V HA 0.432 4.552 4.120 0.000 0.000 0.305 198 V C -0.045 175.982 176.094 -0.112 0.000 1.046 198 V CA -0.741 61.460 62.300 -0.164 0.000 0.934 198 V CB 1.728 33.449 31.823 -0.171 0.000 1.003 198 V HN 0.679 nan 8.190 nan 0.000 0.451 199 N N 1.889 120.533 118.700 -0.094 0.000 2.653 199 N HA 0.142 4.882 4.740 0.000 0.000 0.261 199 N C -1.017 174.486 175.510 -0.012 0.000 1.216 199 N CA -0.420 52.598 53.050 -0.053 0.000 0.784 199 N CB 0.831 39.285 38.487 -0.055 0.000 1.327 199 N HN 0.897 nan 8.380 nan 0.000 0.539 200 H N 2.809 121.809 119.070 -0.118 0.000 2.761 200 H HA 0.133 4.689 4.556 0.000 0.000 0.284 200 H C 0.807 176.102 175.328 -0.055 0.000 1.105 200 H CA -0.003 55.981 56.048 -0.107 0.000 1.352 200 H CB 1.193 30.892 29.762 -0.104 0.000 1.423 200 H HN 0.483 nan 8.280 nan 0.000 0.464 201 K N 4.709 124.988 120.400 -0.201 0.000 2.062 201 K HA 0.011 4.331 4.320 0.000 0.000 0.205 201 K C -1.035 175.380 176.600 -0.309 0.000 1.051 201 K CA 0.417 56.583 56.287 -0.202 0.000 0.941 201 K CB -0.360 32.074 32.500 -0.110 0.000 0.719 201 K HN 0.469 nan 8.250 nan 0.000 0.440 202 P HA -0.075 nan 4.420 nan 0.000 0.234 202 P C 0.342 177.442 177.300 -0.333 0.000 1.162 202 P CA 1.079 63.970 63.100 -0.348 0.000 0.759 202 P CB 0.232 31.771 31.700 -0.268 0.000 0.813 203 S N -2.048 113.382 115.700 -0.451 0.000 2.787 203 S HA 0.126 4.597 4.470 0.000 0.000 0.255 203 S C 0.385 174.929 174.600 -0.093 0.000 1.051 203 S CA -0.154 57.947 58.200 -0.165 0.000 1.124 203 S CB -0.909 62.303 63.200 0.020 0.000 1.104 203 S HN 0.000 nan 8.310 nan 0.000 0.623 204 N N 1.255 119.876 118.700 -0.131 0.000 2.725 204 N HA -0.121 4.619 4.740 0.000 0.000 0.249 204 N C -0.861 174.627 175.510 -0.036 0.000 1.103 204 N CA 1.131 54.138 53.050 -0.071 0.000 0.707 204 N CB -1.531 36.927 38.487 -0.049 0.000 1.043 204 N HN 0.304 nan 8.380 nan 0.000 0.553 205 T N 0.578 115.122 114.554 -0.016 0.000 2.875 205 T HA 0.486 4.836 4.350 0.000 0.000 0.284 205 T C 0.223 174.917 174.700 -0.009 0.000 0.995 205 T CA -0.337 61.768 62.100 0.009 0.000 1.060 205 T CB 1.763 70.665 68.868 0.058 0.000 0.967 205 T HN 0.039 nan 8.240 nan 0.000 0.476 206 K N 2.119 122.504 120.400 -0.025 0.000 2.668 206 K HA 0.513 4.833 4.320 0.000 0.000 0.246 206 K C -1.391 175.176 176.600 -0.055 0.000 0.976 206 K CA -0.573 55.688 56.287 -0.043 0.000 0.902 206 K CB 1.893 34.368 32.500 -0.042 0.000 1.172 206 K HN 0.295 nan 8.250 nan 0.000 0.452 207 V N 2.222 122.090 119.914 -0.076 0.000 2.483 207 V HA 0.338 4.458 4.120 0.000 0.000 0.295 207 V C -0.532 175.499 176.094 -0.105 0.000 1.035 207 V CA -0.693 61.554 62.300 -0.089 0.000 0.896 207 V CB 1.736 33.493 31.823 -0.109 0.000 0.986 207 V HN 0.632 nan 8.190 nan 0.000 0.447 208 D N 3.749 124.094 120.400 -0.091 0.000 2.549 208 D HA 0.444 5.084 4.640 0.000 0.000 0.251 208 D C -0.482 175.770 176.300 -0.080 0.000 1.153 208 D CA -0.485 53.459 54.000 -0.093 0.000 0.861 208 D CB 1.810 42.570 40.800 -0.067 0.000 1.207 208 D HN 0.243 nan 8.370 nan 0.000 0.543 209 K N 1.775 122.118 120.400 -0.096 0.000 2.376 209 K HA 0.394 4.714 4.320 0.000 0.000 0.257 209 K C -0.248 176.341 176.600 -0.018 0.000 0.939 209 K CA -0.652 55.600 56.287 -0.058 0.000 0.809 209 K CB 2.854 35.312 32.500 -0.070 0.000 1.121 209 K HN 0.303 nan 8.250 nan 0.000 0.425 210 R N 2.013 122.530 120.500 0.027 0.000 2.368 210 R HA 0.401 4.741 4.340 0.000 0.000 0.302 210 R C -0.778 175.589 176.300 0.112 0.000 1.002 210 R CA -0.531 55.619 56.100 0.083 0.000 0.929 210 R CB 0.980 31.325 30.300 0.075 0.000 1.073 210 R HN 0.219 nan 8.270 nan 0.000 0.464 211 V N 4.854 124.875 119.914 0.179 0.000 2.417 211 V HA 0.298 4.418 4.120 0.000 0.000 0.291 211 V C -0.397 175.785 176.094 0.146 0.000 1.024 211 V CA -0.554 61.844 62.300 0.164 0.000 0.861 211 V CB 1.330 33.278 31.823 0.208 0.000 0.985 211 V HN 0.897 nan 8.190 nan 0.000 0.436 212 E N 4.977 125.237 120.200 0.100 0.000 2.343 212 E HA 0.706 5.056 4.350 0.000 0.000 0.270 212 E C -3.009 173.623 176.600 0.053 0.000 0.895 212 E CA -2.383 54.066 56.400 0.082 0.000 0.767 212 E CB 1.862 31.609 29.700 0.078 0.000 1.248 212 E HN 0.356 nan 8.360 nan 0.000 0.440 213 P HA 0.045 nan 4.420 nan 0.000 0.270 213 P C -0.902 176.414 177.300 0.027 0.000 1.227 213 P CA -0.065 63.050 63.100 0.024 0.000 0.788 213 P CB 0.472 32.185 31.700 0.021 0.000 0.926 214 K N 0.000 120.412 120.400 0.020 0.000 2.780 214 K HA 0.000 4.320 4.320 0.000 0.000 0.191 214 K CA 0.000 56.299 56.287 0.020 0.000 0.838 214 K CB 0.000 32.512 32.500 0.020 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543