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 2zpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAASDLKSRL DKVSSFHASF TQKVTDGSGA AVQEGQGDLW VKLPNLFNWH DATA SEQUENCE MTQPDESILV SDGKTLWFYN PFVEQATATW LKDATGNTPF MLIARNQSSD DATA SEQUENCE WQQYNIKQNG DDFVLTPKAS NGNLKQFTIN VGRDGTIHQF SAVEQDDQRS DATA SEQUENCE SYQLKSQQNG AVDAAKFTFT PPQGVTVDDQ RKL 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 A N 0.056 122.918 122.820 0.070 0.000 1.986 2 A HA 0.136 4.456 4.320 0.000 0.000 0.220 2 A C 2.127 179.783 177.584 0.120 0.000 1.171 2 A CA 3.410 55.534 52.037 0.144 0.000 0.640 2 A CB -1.203 17.878 19.000 0.133 0.000 0.811 2 A HN 0.882 nan 8.150 nan 0.000 0.451 3 A N 0.145 122.993 122.820 0.047 0.000 1.898 3 A HA -0.048 4.272 4.320 0.000 0.000 0.216 3 A C 2.535 180.070 177.584 -0.081 0.000 1.181 3 A CA 2.203 54.223 52.037 -0.030 0.000 0.620 3 A CB -0.914 18.124 19.000 0.062 0.000 0.819 3 A HN 1.002 nan 8.150 nan 0.000 0.442 4 S N -0.123 115.572 115.700 -0.009 0.000 2.387 4 S HA -0.187 4.283 4.470 0.000 0.000 0.226 4 S C 1.728 176.307 174.600 -0.036 0.000 1.026 4 S CA 1.469 59.666 58.200 -0.005 0.000 0.972 4 S CB -0.479 62.735 63.200 0.022 0.000 0.814 4 S HN 0.499 nan 8.310 nan 0.000 0.477 5 D N 1.418 121.812 120.400 -0.011 0.000 2.123 5 D HA -0.102 4.538 4.640 0.000 0.000 0.196 5 D C 1.832 178.072 176.300 -0.101 0.000 0.992 5 D CA 1.033 55.039 54.000 0.011 0.000 0.833 5 D CB -0.507 40.364 40.800 0.117 0.000 0.954 5 D HN 0.385 nan 8.370 nan 0.000 0.455 6 L N 1.008 122.049 121.223 -0.303 0.000 2.056 6 L HA -0.069 4.272 4.340 0.000 0.000 0.207 6 L C 2.263 178.822 176.870 -0.519 0.000 1.078 6 L CA 1.837 56.246 54.840 -0.719 0.000 0.749 6 L CB -0.664 40.678 42.059 -1.196 0.000 0.901 6 L HN -0.045 nan 8.230 nan 0.000 0.433 7 K N -1.044 119.142 120.400 -0.356 0.000 2.211 7 K HA -0.120 4.200 4.320 0.000 0.000 0.203 7 K C 2.092 178.673 176.600 -0.031 0.000 1.050 7 K CA 1.289 57.523 56.287 -0.088 0.000 0.945 7 K CB -0.078 32.474 32.500 0.087 0.000 0.732 7 K HN 0.575 nan 8.250 nan 0.000 0.451 8 S N 0.417 116.084 115.700 -0.055 0.000 2.377 8 S HA -0.067 4.403 4.470 0.000 0.000 0.223 8 S C 1.931 176.519 174.600 -0.021 0.000 1.030 8 S CA 0.292 58.482 58.200 -0.016 0.000 0.970 8 S CB -0.274 62.922 63.200 -0.006 0.000 0.830 8 S HN 0.327 nan 8.310 nan 0.000 0.473 9 R N 1.043 121.510 120.500 -0.055 0.000 2.081 9 R HA 0.122 4.463 4.340 0.000 0.000 0.235 9 R C 2.374 178.652 176.300 -0.036 0.000 1.131 9 R CA 1.433 57.508 56.100 -0.041 0.000 0.960 9 R CB -0.789 29.475 30.300 -0.060 0.000 0.856 9 R HN 0.393 nan 8.270 nan 0.000 0.436 10 L N 0.844 122.033 121.223 -0.057 0.000 2.141 10 L HA -0.161 4.179 4.340 0.000 0.000 0.209 10 L C 1.464 178.365 176.870 0.051 0.000 1.094 10 L CA 0.985 55.825 54.840 0.000 0.000 0.763 10 L CB -0.337 41.737 42.059 0.025 0.000 0.908 10 L HN 0.101 nan 8.230 nan 0.000 0.437 11 D N -0.266 120.160 120.400 0.044 0.000 2.310 11 D HA -0.148 4.493 4.640 0.000 0.000 0.212 11 D C 2.023 178.357 176.300 0.056 0.000 0.965 11 D CA 0.710 54.745 54.000 0.058 0.000 0.879 11 D CB 0.079 40.908 40.800 0.048 0.000 0.921 11 D HN 0.004 nan 8.370 nan 0.000 0.510 12 K N 0.048 120.473 120.400 0.041 0.000 2.147 12 K HA -0.047 4.273 4.320 0.000 0.000 0.205 12 K C 0.649 177.284 176.600 0.058 0.000 1.049 12 K CA 0.471 56.781 56.287 0.040 0.000 0.936 12 K CB 0.216 32.730 32.500 0.022 0.000 0.722 12 K HN 0.120 nan 8.250 nan 0.000 0.446 13 V N -2.017 117.943 119.914 0.077 0.000 2.271 13 V HA 0.324 4.444 4.120 0.000 0.000 0.259 13 V C 0.787 177.015 176.094 0.224 0.000 1.030 13 V CA -0.465 61.913 62.300 0.129 0.000 0.957 13 V CB 0.808 32.671 31.823 0.068 0.000 1.186 13 V HN -0.029 nan 8.190 nan 0.000 0.471 14 S N 2.504 118.307 115.700 0.170 0.000 2.381 14 S HA -0.138 4.332 4.470 0.000 0.000 0.230 14 S C 1.087 175.808 174.600 0.201 0.000 1.052 14 S CA 2.122 60.418 58.200 0.161 0.000 1.068 14 S CB -0.139 63.128 63.200 0.112 0.000 0.918 14 S HN 1.195 nan 8.310 nan 0.000 0.448 15 S N 0.300 116.149 115.700 0.248 0.000 2.541 15 S HA 0.775 5.245 4.470 0.000 0.000 0.280 15 S C -0.735 174.099 174.600 0.391 0.000 1.112 15 S CA -1.067 57.285 58.200 0.252 0.000 0.925 15 S CB 1.942 65.272 63.200 0.217 0.000 1.067 15 S HN 0.431 nan 8.310 nan 0.000 0.479 16 F N -1.370 118.745 119.950 0.274 0.000 2.779 16 F HA 0.646 5.173 4.527 0.000 0.000 0.316 16 F C -1.190 174.809 175.800 0.332 0.000 1.164 16 F CA -1.064 57.091 58.000 0.258 0.000 0.924 16 F CB 1.063 40.167 39.000 0.174 0.000 1.348 16 F HN 0.878 nan 8.300 nan 0.000 0.467 17 H N 0.848 120.152 119.070 0.391 0.000 2.589 17 H HA 0.846 5.402 4.556 0.000 0.000 0.351 17 H C -1.784 173.653 175.328 0.181 0.000 1.074 17 H CA -0.873 55.210 56.048 0.059 0.000 1.203 17 H CB 1.683 31.468 29.762 0.039 0.000 1.558 17 H HN 1.151 nan 8.280 nan 0.000 0.522 18 A N 3.383 126.302 122.820 0.166 0.000 2.498 18 A HA 0.555 4.875 4.320 0.000 0.000 0.298 18 A C -1.146 176.414 177.584 -0.042 0.000 1.075 18 A CA -0.749 51.306 52.037 0.030 0.000 0.714 18 A CB 2.023 21.265 19.000 0.404 0.000 1.299 18 A HN 0.608 nan 8.150 nan 0.000 0.407 19 S N 0.220 115.775 115.700 -0.241 0.000 2.472 19 S HA 0.836 5.306 4.470 0.000 0.000 0.303 19 S C -1.135 173.337 174.600 -0.214 0.000 1.099 19 S CA -0.157 57.981 58.200 -0.104 0.000 1.077 19 S CB 0.540 63.644 63.200 -0.160 0.000 1.031 19 S HN 0.461 nan 8.310 nan 0.000 0.487 20 F N 0.796 120.914 119.950 0.280 0.000 2.599 20 F HA 0.524 5.051 4.527 0.000 0.000 0.311 20 F C 0.399 176.359 175.800 0.268 0.000 1.076 20 F CA -0.709 57.470 58.000 0.299 0.000 0.937 20 F CB 2.257 41.519 39.000 0.437 0.000 1.282 20 F HN 0.535 nan 8.300 nan 0.000 0.460 21 T N -0.293 114.491 114.554 0.383 0.000 2.797 21 T HA 0.438 4.788 4.350 0.000 0.000 0.279 21 T C -0.931 173.829 174.700 0.100 0.000 0.991 21 T CA -0.785 61.435 62.100 0.200 0.000 0.979 21 T CB 1.811 70.735 68.868 0.093 0.000 0.943 21 T HN 0.648 nan 8.240 nan 0.000 0.444 22 Q N 1.893 121.706 119.800 0.021 0.000 2.316 22 Q HA 0.385 4.725 4.340 0.000 0.000 0.264 22 Q C -1.144 174.745 176.000 -0.184 0.000 0.987 22 Q CA -0.873 54.782 55.803 -0.247 0.000 0.852 22 Q CB 0.957 29.591 28.738 -0.174 0.000 1.287 22 Q HN 0.493 nan 8.270 nan 0.000 0.448 23 K N 3.484 123.727 120.400 -0.261 0.000 2.483 23 K HA 0.398 4.719 4.320 0.000 0.000 0.256 23 K C -1.491 175.014 176.600 -0.158 0.000 0.961 23 K CA -0.485 55.711 56.287 -0.153 0.000 0.873 23 K CB 1.779 34.207 32.500 -0.120 0.000 1.107 23 K HN 0.466 nan 8.250 nan 0.000 0.432 24 V N 2.822 122.680 119.914 -0.093 0.000 2.459 24 V HA 0.511 4.632 4.120 0.000 0.000 0.295 24 V C 1.103 177.178 176.094 -0.031 0.000 1.029 24 V CA -0.452 61.812 62.300 -0.059 0.000 0.874 24 V CB 1.142 32.952 31.823 -0.021 0.000 0.985 24 V HN 0.972 nan 8.190 nan 0.000 0.438 25 T N 1.319 115.858 114.554 -0.024 0.000 3.160 25 T HA 0.650 5.000 4.350 0.000 0.000 0.251 25 T C 0.710 175.410 174.700 -0.000 0.000 1.088 25 T CA 0.787 62.879 62.100 -0.013 0.000 1.119 25 T CB -0.033 68.826 68.868 -0.016 0.000 2.590 25 T HN 0.786 nan 8.240 nan 0.000 0.482 26 D N -2.529 117.872 120.400 0.002 0.000 2.559 26 D HA 0.438 5.079 4.640 0.000 0.000 0.431 26 D C 1.573 177.879 176.300 0.009 0.000 1.221 26 D CA 1.115 55.120 54.000 0.009 0.000 1.007 26 D CB -1.001 39.804 40.800 0.009 0.000 1.539 26 D HN 1.909 nan 8.370 nan 0.000 0.407 27 G N 0.463 109.267 108.800 0.006 0.000 2.267 27 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 27 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 27 G C 1.556 176.459 174.900 0.005 0.000 0.998 27 G CA 1.592 46.696 45.100 0.007 0.000 0.620 27 G HN 1.803 nan 8.290 nan 0.000 0.529 28 S N -0.197 115.506 115.700 0.004 0.000 2.540 28 S HA 0.471 4.941 4.470 0.000 0.000 0.218 28 S C 2.245 176.846 174.600 0.000 0.000 0.977 28 S CA 1.263 59.465 58.200 0.003 0.000 0.918 28 S CB 0.644 63.847 63.200 0.005 0.000 0.806 28 S HN 2.375 nan 8.310 nan 0.000 0.496 29 G N 1.774 110.573 108.800 -0.002 0.000 2.458 29 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 29 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 29 G C 0.491 175.388 174.900 -0.005 0.000 1.113 29 G CA -0.105 44.992 45.100 -0.005 0.000 0.655 29 G HN 1.572 nan 8.290 nan 0.000 0.513 30 A N 1.308 124.127 122.820 -0.002 0.000 2.513 30 A HA 0.618 4.938 4.320 0.000 0.000 0.274 30 A C 1.187 178.770 177.584 -0.001 0.000 1.115 30 A CA 1.345 53.381 52.037 -0.001 0.000 0.792 30 A CB -0.398 18.603 19.000 0.002 0.000 1.053 30 A HN 2.255 nan 8.150 nan 0.000 0.515 31 A N 2.092 124.909 122.820 -0.005 0.000 2.565 31 A HA 0.387 4.707 4.320 0.000 0.000 0.237 31 A C 1.348 178.932 177.584 0.000 0.000 1.053 31 A CA 0.552 52.586 52.037 -0.006 0.000 0.755 31 A CB -0.269 18.725 19.000 -0.010 0.000 0.980 31 A HN 1.989 nan 8.150 nan 0.000 0.506 32 V N 0.706 120.622 119.914 0.002 0.000 2.492 32 V HA 0.449 4.569 4.120 0.000 0.000 0.241 32 V C 1.266 177.369 176.094 0.015 0.000 1.041 32 V CA 2.818 65.125 62.300 0.012 0.000 1.057 32 V CB -1.314 30.519 31.823 0.018 0.000 0.711 32 V HN 1.507 nan 8.190 nan 0.000 0.468 33 Q N -1.148 118.659 119.800 0.011 0.000 2.878 33 Q HA 0.809 5.149 4.340 0.000 0.000 0.341 33 Q C -0.508 175.494 176.000 0.004 0.000 0.824 33 Q CA 0.161 55.973 55.803 0.016 0.000 0.811 33 Q CB 1.612 30.372 28.738 0.036 0.000 1.364 33 Q HN 0.722 nan 8.270 nan 0.000 0.514 34 E N -2.722 117.485 120.200 0.011 0.000 2.310 34 E HA 0.747 5.097 4.350 0.000 0.000 0.243 34 E C -0.194 176.424 176.600 0.030 0.000 1.027 34 E CA 0.499 56.902 56.400 0.004 0.000 0.887 34 E CB 1.714 31.415 29.700 0.001 0.000 1.828 34 E HN 1.975 nan 8.360 nan 0.000 0.456 35 G N 0.038 108.860 108.800 0.036 0.000 2.353 35 G HA2 0.279 4.239 3.960 0.000 0.000 0.424 35 G HA3 0.279 4.239 3.960 0.000 0.000 0.424 35 G C -1.667 173.294 174.900 0.102 0.000 1.320 35 G CA -0.137 45.002 45.100 0.064 0.000 0.995 35 G HN 0.521 nan 8.290 nan 0.000 0.580 36 Q N -0.776 119.093 119.800 0.115 0.000 2.615 36 Q HA 0.750 5.090 4.340 0.000 0.000 0.298 36 Q C -0.243 175.829 176.000 0.121 0.000 1.023 36 Q CA -0.248 55.653 55.803 0.162 0.000 0.768 36 Q CB 2.189 30.980 28.738 0.089 0.000 1.500 36 Q HN 2.359 nan 8.270 nan 0.000 0.441 37 G N 1.052 109.952 108.800 0.166 0.000 2.356 37 G HA2 0.350 4.310 3.960 0.000 0.000 0.294 37 G HA3 0.350 4.310 3.960 0.000 0.000 0.294 37 G C -2.108 172.854 174.900 0.104 0.000 1.423 37 G CA -0.662 44.372 45.100 -0.110 0.000 0.806 37 G HN 0.526 nan 8.290 nan 0.000 0.527 38 D N -0.461 119.903 120.400 -0.060 0.000 2.256 38 D HA 0.615 5.255 4.640 0.000 0.000 0.246 38 D C -0.681 175.699 176.300 0.133 0.000 1.042 38 D CA -0.175 53.810 54.000 -0.025 0.000 0.841 38 D CB 2.274 42.848 40.800 -0.377 0.000 1.223 38 D HN 0.378 nan 8.370 nan 0.000 0.470 39 L N 3.278 124.642 121.223 0.235 0.000 2.349 39 L HA 0.538 4.878 4.340 0.000 0.000 0.278 39 L C -1.678 175.221 176.870 0.049 0.000 0.996 39 L CA -0.586 54.508 54.840 0.423 0.000 0.825 39 L CB 0.938 43.425 42.059 0.714 0.000 1.243 39 L HN 0.334 nan 8.230 nan 0.000 0.412 40 W N 6.033 127.539 121.300 0.343 0.000 2.475 40 W HA 0.686 5.346 4.660 0.000 0.000 0.317 40 W C -1.047 175.629 176.519 0.262 0.000 1.046 40 W CA -0.659 56.809 57.345 0.205 0.000 1.215 40 W CB 2.044 31.542 29.460 0.063 0.000 1.335 40 W HN 0.224 nan 8.180 nan 0.000 0.471 41 V N 3.404 123.363 119.914 0.074 0.000 2.876 41 V HA 0.464 4.585 4.120 0.000 0.000 0.312 41 V C -0.590 175.492 176.094 -0.019 0.000 1.085 41 V CA -0.998 61.259 62.300 -0.073 0.000 0.945 41 V CB 2.387 33.873 31.823 -0.562 0.000 1.017 41 V HN 0.304 nan 8.190 nan 0.000 0.428 42 K N 3.729 124.026 120.400 -0.172 0.000 2.790 42 K HA 0.471 4.791 4.320 0.000 0.000 0.253 42 K C -1.478 175.030 176.600 -0.154 0.000 1.082 42 K CA -0.401 55.787 56.287 -0.165 0.000 1.067 42 K CB 0.522 32.813 32.500 -0.349 0.000 1.284 42 K HN 0.388 nan 8.250 nan 0.000 0.529 43 L N 5.003 126.208 121.223 -0.030 0.000 2.529 43 L HA 0.167 4.507 4.340 0.000 0.000 0.287 43 L C -1.291 175.561 176.870 -0.030 0.000 1.241 43 L CA -0.797 54.037 54.840 -0.010 0.000 0.857 43 L CB 0.260 42.345 42.059 0.043 0.000 1.113 43 L HN 0.591 nan 8.230 nan 0.000 0.504 44 P HA -0.035 nan 4.420 nan 0.000 0.214 44 P C 0.096 177.376 177.300 -0.033 0.000 1.162 44 P CA 1.389 64.472 63.100 -0.028 0.000 0.874 44 P CB 0.248 31.933 31.700 -0.025 0.000 0.784 45 N N -1.988 116.684 118.700 -0.047 0.000 2.240 45 N HA 0.197 4.938 4.740 0.000 0.000 0.240 45 N C -0.623 174.882 175.510 -0.008 0.000 1.277 45 N CA -0.176 52.873 53.050 -0.001 0.000 0.873 45 N CB 0.511 39.004 38.487 0.009 0.000 1.222 45 N HN 0.003 nan 8.380 nan 0.000 0.507 46 L N 1.819 122.931 121.223 -0.185 0.000 2.312 46 L HA 0.605 4.945 4.340 0.000 0.000 0.281 46 L C -0.708 175.973 176.870 -0.314 0.000 1.070 46 L CA -0.771 53.800 54.840 -0.449 0.000 0.805 46 L CB 0.220 41.650 42.059 -1.048 0.000 1.174 46 L HN 0.056 nan 8.230 nan 0.000 0.434 47 F N 1.102 121.019 119.950 -0.055 0.000 2.741 47 F HA 0.538 5.065 4.527 0.000 0.000 0.311 47 F C -1.332 174.773 175.800 0.509 0.000 1.149 47 F CA -1.057 57.116 58.000 0.289 0.000 0.930 47 F CB 1.712 40.803 39.000 0.152 0.000 1.312 47 F HN 0.350 nan 8.300 nan 0.000 0.450 48 N N 2.419 121.576 118.700 0.762 0.000 2.621 48 N HA 0.062 4.802 4.740 0.000 0.000 0.271 48 N C -2.217 173.719 175.510 0.710 0.000 1.181 48 N CA -0.268 53.112 53.050 0.550 0.000 0.805 48 N CB 1.232 39.955 38.487 0.393 0.000 1.351 48 N HN 0.981 nan 8.380 nan 0.000 0.539 49 W N 5.580 127.079 121.300 0.332 0.000 2.357 49 W HA 0.219 4.879 4.660 0.000 0.000 0.317 49 W C -1.038 175.638 176.519 0.262 0.000 1.101 49 W CA -0.575 56.841 57.345 0.118 0.000 1.380 49 W CB 0.302 29.427 29.460 -0.560 0.000 1.266 49 W HN 0.564 nan 8.180 nan 0.000 0.419 50 H N 7.020 126.026 119.070 -0.107 0.000 2.691 50 H HA 0.243 4.799 4.556 0.000 0.000 0.281 50 H C -0.263 174.746 175.328 -0.531 0.000 1.121 50 H CA -0.826 55.099 56.048 -0.205 0.000 1.254 50 H CB 0.823 30.686 29.762 0.170 0.000 1.390 50 H HN 0.459 nan 8.280 nan 0.000 0.491 51 M N 3.170 122.485 119.600 -0.476 0.000 2.226 51 M HA 0.039 4.519 4.480 0.000 0.000 0.324 51 M C 1.096 177.334 176.300 -0.104 0.000 1.112 51 M CA 0.717 55.756 55.300 -0.435 0.000 1.176 51 M CB 0.989 33.420 32.600 -0.283 0.000 1.430 51 M HN 0.764 nan 8.290 nan 0.000 0.462 52 T N -1.437 113.049 114.554 -0.113 0.000 3.115 52 T HA 0.386 4.736 4.350 0.000 0.000 0.256 52 T C 0.340 175.017 174.700 -0.038 0.000 0.970 52 T CA 0.314 62.374 62.100 -0.067 0.000 1.010 52 T CB -0.129 68.675 68.868 -0.107 0.000 1.151 52 T HN 0.694 nan 8.240 nan 0.000 0.479 53 Q N 1.745 121.529 119.800 -0.027 0.000 2.337 53 Q HA 0.720 5.060 4.340 0.000 0.000 0.266 53 Q C -2.503 173.501 176.000 0.007 0.000 1.023 53 Q CA -2.128 53.667 55.803 -0.014 0.000 0.829 53 Q CB 1.545 30.280 28.738 -0.005 0.000 1.306 53 Q HN 0.329 nan 8.270 nan 0.000 0.449 54 P HA 0.053 nan 4.420 nan 0.000 0.228 54 P C -0.554 176.703 177.300 -0.072 0.000 1.166 54 P CA 0.570 63.648 63.100 -0.037 0.000 0.812 54 P CB 0.841 32.519 31.700 -0.036 0.000 0.857 55 D N 0.786 121.154 120.400 -0.054 0.000 2.344 55 D HA 0.116 4.756 4.640 0.000 0.000 0.239 55 D C -0.666 175.615 176.300 -0.031 0.000 1.064 55 D CA -0.425 53.527 54.000 -0.081 0.000 0.829 55 D CB 1.792 42.556 40.800 -0.060 0.000 1.129 55 D HN -0.024 nan 8.370 nan 0.000 0.506 56 E N 2.215 122.391 120.200 -0.040 0.000 2.344 56 E HA 0.320 4.670 4.350 0.000 0.000 0.270 56 E C -0.941 175.625 176.600 -0.056 0.000 1.021 56 E CA -0.153 56.245 56.400 -0.003 0.000 0.887 56 E CB 0.537 30.257 29.700 0.033 0.000 0.997 56 E HN 0.402 nan 8.360 nan 0.000 0.429 57 S N 3.637 119.299 115.700 -0.063 0.000 2.611 57 S HA 0.614 5.084 4.470 0.000 0.000 0.268 57 S C -0.907 173.537 174.600 -0.260 0.000 1.156 57 S CA -1.004 57.055 58.200 -0.234 0.000 0.817 57 S CB 0.722 63.835 63.200 -0.145 0.000 1.122 57 S HN 0.479 nan 8.310 nan 0.000 0.466 58 I N 1.101 121.437 120.570 -0.389 0.000 2.607 58 I HA 0.505 4.675 4.170 0.000 0.000 0.290 58 I C -1.785 174.257 176.117 -0.125 0.000 1.129 58 I CA -0.757 60.388 61.300 -0.258 0.000 1.042 58 I CB 2.027 39.838 38.000 -0.316 0.000 1.242 58 I HN 0.607 nan 8.210 nan 0.000 0.421 59 L N 7.931 129.238 121.223 0.140 0.000 2.345 59 L HA 0.695 5.035 4.340 0.000 0.000 0.274 59 L C -1.287 175.667 176.870 0.140 0.000 0.999 59 L CA -0.428 54.597 54.840 0.308 0.000 0.849 59 L CB 1.502 43.883 42.059 0.537 0.000 1.220 59 L HN 0.458 nan 8.230 nan 0.000 0.422 60 V N 4.205 124.114 119.914 -0.010 0.000 2.735 60 V HA 0.787 4.907 4.120 0.000 0.000 0.310 60 V C -0.812 175.153 176.094 -0.214 0.000 1.061 60 V CA -0.101 62.117 62.300 -0.137 0.000 0.913 60 V CB 2.403 34.229 31.823 0.006 0.000 1.005 60 V HN 0.857 nan 8.190 nan 0.000 0.428 61 S N 3.181 118.594 115.700 -0.479 0.000 2.473 61 S HA 0.507 4.978 4.470 0.000 0.000 0.307 61 S C -0.074 174.488 174.600 -0.063 0.000 1.094 61 S CA -0.117 57.890 58.200 -0.322 0.000 1.070 61 S CB 1.457 64.298 63.200 -0.599 0.000 1.019 61 S HN 0.995 nan 8.310 nan 0.000 0.480 62 D N 2.746 123.184 120.400 0.064 0.000 2.388 62 D HA 0.284 4.925 4.640 0.000 0.000 0.221 62 D C 1.332 177.669 176.300 0.061 0.000 1.133 62 D CA 0.385 54.450 54.000 0.108 0.000 0.831 62 D CB -0.179 40.730 40.800 0.182 0.000 0.962 62 D HN 0.934 nan 8.370 nan 0.000 0.502 63 G N 0.601 109.414 108.800 0.023 0.000 2.268 63 G HA2 -0.397 3.564 3.960 0.000 0.000 0.240 63 G HA3 -0.397 3.564 3.960 0.000 0.000 0.240 63 G C 1.001 175.935 174.900 0.057 0.000 1.010 63 G CA 0.538 45.650 45.100 0.021 0.000 0.618 63 G HN 0.531 nan 8.290 nan 0.000 0.516 64 K N -0.782 119.679 120.400 0.103 0.000 2.353 64 K HA 0.312 4.632 4.320 0.000 0.000 0.206 64 K C 0.503 177.246 176.600 0.240 0.000 1.191 64 K CA 1.076 57.462 56.287 0.165 0.000 0.897 64 K CB 0.637 33.255 32.500 0.196 0.000 1.283 64 K HN 0.267 nan 8.250 nan 0.000 0.477 65 T N 1.254 115.903 114.554 0.159 0.000 2.918 65 T HA 0.430 4.780 4.350 0.000 0.000 0.286 65 T C -1.483 173.164 174.700 -0.088 0.000 1.026 65 T CA -0.594 61.492 62.100 -0.024 0.000 1.031 65 T CB 1.700 70.435 68.868 -0.222 0.000 1.046 65 T HN 0.033 nan 8.240 nan 0.000 0.479 66 L N 2.702 123.798 121.223 -0.212 0.000 2.313 66 L HA 0.643 4.983 4.340 0.000 0.000 0.283 66 L C -1.840 174.876 176.870 -0.256 0.000 1.013 66 L CA -0.551 54.212 54.840 -0.127 0.000 0.816 66 L CB 0.723 42.768 42.059 -0.022 0.000 1.236 66 L HN 0.682 nan 8.230 nan 0.000 0.419 67 W N 5.198 126.447 121.300 -0.084 0.000 2.632 67 W HA 0.494 5.154 4.660 0.000 0.000 0.328 67 W C -1.084 175.357 176.519 -0.131 0.000 1.044 67 W CA -0.391 56.850 57.345 -0.174 0.000 1.225 67 W CB 1.731 30.959 29.460 -0.386 0.000 1.396 67 W HN 0.382 nan 8.180 nan 0.000 0.499 68 F N 5.403 125.372 119.950 0.031 0.000 2.445 68 F HA 0.392 4.919 4.527 0.000 0.000 0.348 68 F C -1.434 174.378 175.800 0.021 0.000 1.125 68 F CA -1.226 56.781 58.000 0.010 0.000 0.983 68 F CB 0.572 39.600 39.000 0.045 0.000 1.198 68 F HN 0.336 nan 8.300 nan 0.000 0.436 69 Y N 7.101 126.876 120.300 -0.875 0.000 2.328 69 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 69 Y C -1.010 174.456 175.900 -0.723 0.000 0.966 69 Y CA -0.672 57.028 58.100 -0.666 0.000 1.136 69 Y CB 0.967 39.078 38.460 -0.581 0.000 1.170 69 Y HN 0.679 nan 8.280 nan 0.000 0.470 70 N N 8.572 126.712 118.700 -0.934 0.000 2.626 70 N HA 0.263 5.003 4.740 0.000 0.000 0.249 70 N C -2.187 172.901 175.510 -0.702 0.000 1.021 70 N CA -2.265 50.356 53.050 -0.714 0.000 0.886 70 N CB 1.434 39.766 38.487 -0.258 0.000 1.149 70 N HN 0.430 nan 8.380 nan 0.000 0.517 71 P HA -0.155 nan 4.420 nan 0.000 0.226 71 P C 0.713 177.963 177.300 -0.082 0.000 1.146 71 P CA 0.585 63.410 63.100 -0.459 0.000 0.773 71 P CB -0.052 31.478 31.700 -0.283 0.000 0.772 72 F N 1.711 121.547 119.950 -0.190 0.000 2.816 72 F HA 0.062 4.589 4.527 0.000 0.000 0.302 72 F C 1.187 176.954 175.800 -0.054 0.000 1.178 72 F CA 0.272 58.220 58.000 -0.087 0.000 1.421 72 F CB -0.080 38.885 39.000 -0.060 0.000 1.114 72 F HN -0.158 nan 8.300 nan 0.000 0.573 73 V N -3.893 115.917 119.914 -0.174 0.000 3.908 73 V HA 0.252 4.372 4.120 0.000 0.000 0.348 73 V C 0.160 176.213 176.094 -0.068 0.000 1.625 73 V CA -0.122 62.068 62.300 -0.184 0.000 1.399 73 V CB -0.877 30.861 31.823 -0.142 0.000 1.032 73 V HN 0.170 nan 8.190 nan 0.000 0.467 74 E N 0.264 120.447 120.200 -0.027 0.000 2.328 74 E HA -0.307 4.043 4.350 0.000 0.000 0.233 74 E C 0.107 176.787 176.600 0.134 0.000 1.219 74 E CA 1.192 57.649 56.400 0.094 0.000 0.717 74 E CB -1.220 28.519 29.700 0.064 0.000 1.210 74 E HN 0.926 nan 8.360 nan 0.000 0.381 75 Q N 0.100 119.961 119.800 0.102 0.000 2.331 75 Q HA 0.665 5.005 4.340 0.000 0.000 0.267 75 Q C -1.337 174.803 176.000 0.234 0.000 1.006 75 Q CA -0.311 55.577 55.803 0.142 0.000 0.818 75 Q CB 1.679 30.471 28.738 0.089 0.000 1.276 75 Q HN 0.286 nan 8.270 nan 0.000 0.450 76 A N 2.847 125.842 122.820 0.291 0.000 2.374 76 A HA 0.756 5.076 4.320 0.000 0.000 0.305 76 A C -0.987 176.782 177.584 0.310 0.000 1.053 76 A CA -0.542 51.704 52.037 0.348 0.000 0.726 76 A CB 1.913 21.181 19.000 0.447 0.000 1.229 76 A HN 0.658 nan 8.150 nan 0.000 0.431 77 T N 1.496 116.215 114.554 0.275 0.000 2.829 77 T HA 0.712 5.063 4.350 0.000 0.000 0.280 77 T C -0.235 174.417 174.700 -0.079 0.000 0.999 77 T CA -0.050 62.126 62.100 0.126 0.000 0.983 77 T CB 1.657 70.615 68.868 0.149 0.000 0.968 77 T HN 1.291 nan 8.240 nan 0.000 0.446 78 A N 2.687 125.300 122.820 -0.345 0.000 2.330 78 A HA 0.839 5.159 4.320 0.000 0.000 0.313 78 A C 0.128 177.371 177.584 -0.569 0.000 1.124 78 A CA -0.825 50.732 52.037 -0.800 0.000 0.774 78 A CB 0.861 19.034 19.000 -1.378 0.000 1.198 78 A HN 0.872 nan 8.150 nan 0.000 0.465 79 T N -1.281 112.969 114.554 -0.507 0.000 2.906 79 T HA 0.601 4.951 4.350 0.000 0.000 0.295 79 T C -0.631 173.883 174.700 -0.309 0.000 1.061 79 T CA -0.615 61.269 62.100 -0.361 0.000 1.000 79 T CB 0.689 69.465 68.868 -0.154 0.000 1.103 79 T HN 0.572 nan 8.240 nan 0.000 0.486 80 W N 2.253 123.478 121.300 -0.126 0.000 2.308 80 W HA 0.282 4.942 4.660 0.000 0.000 0.324 80 W C 1.598 178.076 176.519 -0.069 0.000 1.387 80 W CA -0.969 56.318 57.345 -0.096 0.000 1.250 80 W CB 0.521 29.942 29.460 -0.065 0.000 1.257 80 W HN 0.706 nan 8.180 nan 0.000 0.554 81 L N 4.902 126.252 121.223 0.211 0.000 2.187 81 L HA -0.272 4.068 4.340 0.000 0.000 0.213 81 L C 2.479 179.413 176.870 0.107 0.000 1.100 81 L CA 1.933 56.848 54.840 0.125 0.000 0.765 81 L CB -0.446 41.676 42.059 0.105 0.000 0.904 81 L HN 0.487 nan 8.230 nan 0.000 0.437 82 K N -2.076 118.387 120.400 0.105 0.000 2.211 82 K HA -0.127 4.193 4.320 0.000 0.000 0.203 82 K C 1.032 177.658 176.600 0.044 0.000 1.050 82 K CA 1.390 57.702 56.287 0.042 0.000 0.945 82 K CB -0.428 32.067 32.500 -0.009 0.000 0.732 82 K HN 0.263 nan 8.250 nan 0.000 0.451 83 D N 1.106 121.557 120.400 0.085 0.000 2.363 83 D HA 0.031 4.671 4.640 0.000 0.000 0.220 83 D C 1.399 177.728 176.300 0.048 0.000 0.994 83 D CA 0.758 54.798 54.000 0.067 0.000 0.890 83 D CB 0.506 41.366 40.800 0.100 0.000 0.906 83 D HN 0.445 nan 8.370 nan 0.000 0.530 84 A N 0.292 123.146 122.820 0.056 0.000 2.197 84 A HA 0.065 4.385 4.320 0.000 0.000 0.210 84 A C 1.127 178.730 177.584 0.031 0.000 1.180 84 A CA 0.086 52.156 52.037 0.055 0.000 0.846 84 A CB -0.459 18.597 19.000 0.093 0.000 0.884 84 A HN 0.212 nan 8.150 nan 0.000 0.487 85 T N -1.467 113.093 114.554 0.010 0.000 2.849 85 T HA 0.342 4.692 4.350 0.000 0.000 0.289 85 T C 1.209 175.877 174.700 -0.054 0.000 1.010 85 T CA 0.471 62.549 62.100 -0.037 0.000 1.161 85 T CB 0.241 69.077 68.868 -0.053 0.000 0.989 85 T HN 1.799 nan 8.240 nan 0.000 0.523 86 G N 3.361 112.102 108.800 -0.098 0.000 2.179 86 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 86 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 86 G C 0.694 175.581 174.900 -0.023 0.000 1.010 86 G CA 0.208 45.263 45.100 -0.075 0.000 0.736 86 G HN 0.800 nan 8.290 nan 0.000 0.513 87 N N -0.420 118.265 118.700 -0.025 0.000 2.227 87 N HA 0.145 4.885 4.740 0.000 0.000 0.196 87 N C 0.811 176.330 175.510 0.014 0.000 1.142 87 N CA 1.197 54.253 53.050 0.009 0.000 0.887 87 N CB 0.977 39.477 38.487 0.022 0.000 1.022 87 N HN 0.831 nan 8.380 nan 0.000 0.500 88 T N -2.567 111.970 114.554 -0.027 0.000 2.900 88 T HA 0.357 4.707 4.350 0.000 0.000 0.303 88 T C -2.365 172.224 174.700 -0.185 0.000 1.142 88 T CA -1.455 60.626 62.100 -0.032 0.000 1.007 88 T CB 3.192 72.108 68.868 0.080 0.000 1.156 88 T HN -0.305 nan 8.240 nan 0.000 0.490 89 P HA -0.055 nan 4.420 nan 0.000 0.216 89 P C 1.311 178.243 177.300 -0.613 0.000 1.153 89 P CA 1.196 64.105 63.100 -0.318 0.000 0.848 89 P CB -0.210 31.400 31.700 -0.149 0.000 0.787 90 F N -1.081 118.575 119.950 -0.491 0.000 2.250 90 F HA -0.116 4.411 4.527 0.000 0.000 0.301 90 F C 2.693 178.033 175.800 -0.767 0.000 1.077 90 F CA 0.815 58.357 58.000 -0.765 0.000 1.348 90 F CB -1.079 37.301 39.000 -1.033 0.000 1.040 90 F HN -0.137 nan 8.300 nan 0.000 0.509 91 M N 0.239 119.612 119.600 -0.377 0.000 2.123 91 M HA -0.087 4.393 4.480 0.000 0.000 0.263 91 M C 1.966 178.065 176.300 -0.334 0.000 1.069 91 M CA 1.757 56.898 55.300 -0.264 0.000 1.133 91 M CB -0.584 31.931 32.600 -0.143 0.000 1.356 91 M HN 0.118 nan 8.290 nan 0.000 0.415 92 L N -0.906 120.029 121.223 -0.480 0.000 2.056 92 L HA -0.187 4.153 4.340 0.000 0.000 0.207 92 L C 2.278 178.862 176.870 -0.478 0.000 1.078 92 L CA 1.124 55.556 54.840 -0.680 0.000 0.749 92 L CB -0.648 40.819 42.059 -0.988 0.000 0.901 92 L HN 0.310 nan 8.230 nan 0.000 0.433 93 I N -0.314 120.064 120.570 -0.319 0.000 2.202 93 I HA -0.249 3.921 4.170 0.000 0.000 0.242 93 I C 2.837 178.913 176.117 -0.069 0.000 1.091 93 I CA 1.056 62.290 61.300 -0.111 0.000 1.368 93 I CB -0.534 37.344 38.000 -0.202 0.000 1.058 93 I HN 0.180 nan 8.210 nan 0.000 0.410 94 A N 0.932 123.672 122.820 -0.133 0.000 1.851 94 A HA -0.239 4.081 4.320 0.000 0.000 0.216 94 A C 2.476 180.036 177.584 -0.041 0.000 1.195 94 A CA 1.695 53.709 52.037 -0.038 0.000 0.622 94 A CB -0.694 18.326 19.000 0.034 0.000 0.831 94 A HN 0.270 nan 8.150 nan 0.000 0.444 95 R N -1.264 119.169 120.500 -0.111 0.000 2.070 95 R HA -0.169 4.171 4.340 0.000 0.000 0.233 95 R C 0.487 176.700 176.300 -0.145 0.000 1.137 95 R CA 1.080 57.096 56.100 -0.140 0.000 0.945 95 R CB -0.455 29.707 30.300 -0.230 0.000 0.845 95 R HN 0.630 nan 8.270 nan 0.000 0.430 96 N N 1.377 119.952 118.700 -0.208 0.000 2.669 96 N HA -0.202 4.538 4.740 0.000 0.000 0.266 96 N C -1.360 174.117 175.510 -0.055 0.000 1.024 96 N CA 0.748 53.783 53.050 -0.025 0.000 0.766 96 N CB -0.644 37.947 38.487 0.173 0.000 0.898 96 N HN 0.340 nan 8.380 nan 0.000 0.548 97 Q N -0.285 119.295 119.800 -0.366 0.000 2.306 97 Q HA 0.406 4.746 4.340 0.000 0.000 0.265 97 Q C 0.900 176.789 176.000 -0.186 0.000 1.022 97 Q CA -0.624 55.055 55.803 -0.206 0.000 0.853 97 Q CB 1.245 29.859 28.738 -0.207 0.000 1.327 97 Q HN 0.327 nan 8.270 nan 0.000 0.449 98 S N 0.503 116.226 115.700 0.039 0.000 2.359 98 S HA -0.220 4.250 4.470 0.000 0.000 0.223 98 S C 1.784 176.414 174.600 0.050 0.000 1.039 98 S CA 1.785 60.066 58.200 0.135 0.000 1.042 98 S CB -0.252 63.005 63.200 0.095 0.000 0.915 98 S HN 0.737 nan 8.310 nan 0.000 0.439 99 S N 1.047 116.732 115.700 -0.025 0.000 2.387 99 S HA -0.205 4.265 4.470 0.000 0.000 0.230 99 S C 1.473 176.024 174.600 -0.082 0.000 1.035 99 S CA 1.658 59.833 58.200 -0.042 0.000 1.014 99 S CB -0.570 62.594 63.200 -0.060 0.000 0.836 99 S HN 0.397 nan 8.310 nan 0.000 0.466 100 D N 0.203 120.468 120.400 -0.226 0.000 2.084 100 D HA -0.033 4.607 4.640 0.000 0.000 0.196 100 D C 1.591 177.817 176.300 -0.124 0.000 0.985 100 D CA 1.169 54.972 54.000 -0.328 0.000 0.826 100 D CB -0.562 39.785 40.800 -0.754 0.000 0.978 100 D HN 0.668 nan 8.370 nan 0.000 0.456 101 W N 0.807 122.127 121.300 0.032 0.000 2.421 101 W HA -0.095 4.565 4.660 0.000 0.000 0.270 101 W C 2.363 178.963 176.519 0.135 0.000 1.233 101 W CA -0.222 57.157 57.345 0.058 0.000 1.226 101 W CB -0.140 29.304 29.460 -0.026 0.000 1.121 101 W HN 0.026 nan 8.180 nan 0.000 0.579 102 Q N 0.697 120.658 119.800 0.269 0.000 2.119 102 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 102 Q C 1.774 177.850 176.000 0.127 0.000 0.972 102 Q CA 1.446 57.349 55.803 0.168 0.000 0.847 102 Q CB -0.356 28.436 28.738 0.089 0.000 0.903 102 Q HN 0.354 nan 8.270 nan 0.000 0.433 103 Q N -0.857 118.996 119.800 0.088 0.000 2.387 103 Q HA 0.015 4.355 4.340 0.000 0.000 0.211 103 Q C -0.812 175.036 176.000 -0.253 0.000 0.952 103 Q CA 0.123 55.871 55.803 -0.090 0.000 0.957 103 Q CB 0.247 28.868 28.738 -0.194 0.000 1.002 103 Q HN 0.296 nan 8.270 nan 0.000 0.502 104 Y N -0.753 119.594 120.300 0.078 0.000 2.602 104 Y HA 0.303 4.853 4.550 0.000 0.000 0.342 104 Y C -0.312 175.645 175.900 0.094 0.000 1.029 104 Y CA -1.310 56.848 58.100 0.096 0.000 1.080 104 Y CB 1.531 40.082 38.460 0.150 0.000 1.284 104 Y HN -0.122 nan 8.280 nan 0.000 0.485 105 N N 1.705 120.560 118.700 0.259 0.000 2.425 105 N HA 0.518 5.258 4.740 0.000 0.000 0.268 105 N C -1.525 174.100 175.510 0.191 0.000 0.991 105 N CA -0.409 52.743 53.050 0.169 0.000 0.931 105 N CB 1.443 40.000 38.487 0.117 0.000 1.130 105 N HN 0.442 nan 8.380 nan 0.000 0.493 106 I N 1.598 122.262 120.570 0.156 0.000 2.530 106 I HA 0.392 4.562 4.170 0.000 0.000 0.297 106 I C -1.132 175.046 176.117 0.102 0.000 1.011 106 I CA -0.717 60.673 61.300 0.150 0.000 1.107 106 I CB 0.952 39.048 38.000 0.159 0.000 1.285 106 I HN 0.351 nan 8.210 nan 0.000 0.436 107 K N 7.177 127.626 120.400 0.081 0.000 2.426 107 K HA 0.372 4.692 4.320 0.000 0.000 0.254 107 K C -1.347 175.203 176.600 -0.082 0.000 0.936 107 K CA -0.683 55.608 56.287 0.006 0.000 0.801 107 K CB 2.349 34.848 32.500 -0.002 0.000 1.139 107 K HN 0.547 nan 8.250 nan 0.000 0.424 108 Q N 2.500 122.183 119.800 -0.195 0.000 2.351 108 Q HA 0.349 4.690 4.340 0.000 0.000 0.273 108 Q C -1.220 174.548 176.000 -0.386 0.000 1.077 108 Q CA -0.714 54.775 55.803 -0.524 0.000 0.843 108 Q CB 1.618 29.908 28.738 -0.745 0.000 1.367 108 Q HN 0.507 nan 8.270 nan 0.000 0.449 109 N N 1.446 119.872 118.700 -0.456 0.000 2.827 109 N HA 0.260 5.001 4.740 0.000 0.000 0.240 109 N C -0.188 175.157 175.510 -0.275 0.000 1.352 109 N CA 1.032 53.917 53.050 -0.274 0.000 0.760 109 N CB 0.853 39.227 38.487 -0.188 0.000 1.426 109 N HN 0.994 nan 8.380 nan 0.000 0.561 110 G N 3.039 111.690 108.800 -0.248 0.000 2.559 110 G HA2 -0.313 3.647 3.960 0.000 0.000 0.282 110 G HA3 -0.313 3.647 3.960 0.000 0.000 0.282 110 G C 0.140 174.916 174.900 -0.206 0.000 1.177 110 G CA 0.558 45.551 45.100 -0.178 0.000 0.960 110 G HN 0.504 nan 8.290 nan 0.000 0.540 111 D N 2.212 122.531 120.400 -0.135 0.000 2.349 111 D HA 0.200 4.840 4.640 0.000 0.000 0.214 111 D C 0.053 176.364 176.300 0.017 0.000 1.063 111 D CA 0.336 54.333 54.000 -0.006 0.000 0.847 111 D CB 0.169 40.971 40.800 0.004 0.000 0.933 111 D HN 0.428 nan 8.370 nan 0.000 0.513 112 D N 0.437 120.725 120.400 -0.186 0.000 2.210 112 D HA 0.280 4.920 4.640 0.000 0.000 0.249 112 D C -0.301 175.790 176.300 -0.348 0.000 1.078 112 D CA 0.002 53.924 54.000 -0.131 0.000 0.875 112 D CB 1.264 41.988 40.800 -0.127 0.000 1.175 112 D HN -0.124 nan 8.370 nan 0.000 0.440 113 F N 0.378 120.279 119.950 -0.081 0.000 2.565 113 F HA 0.358 4.886 4.527 0.000 0.000 0.313 113 F C -0.127 175.631 175.800 -0.070 0.000 1.091 113 F CA -0.950 57.002 58.000 -0.080 0.000 0.915 113 F CB 2.006 40.938 39.000 -0.113 0.000 1.208 113 F HN -0.067 nan 8.300 nan 0.000 0.453 114 V N 4.515 124.503 119.914 0.124 0.000 2.482 114 V HA 0.468 4.589 4.120 0.000 0.000 0.295 114 V C -0.922 175.253 176.094 0.133 0.000 1.026 114 V CA -0.584 61.767 62.300 0.084 0.000 0.856 114 V CB 1.585 33.433 31.823 0.040 0.000 1.001 114 V HN 0.462 nan 8.190 nan 0.000 0.424 115 L N 4.185 125.508 121.223 0.168 0.000 2.307 115 L HA 0.729 5.070 4.340 0.000 0.000 0.284 115 L C 0.331 177.381 176.870 0.299 0.000 1.023 115 L CA 0.246 55.216 54.840 0.218 0.000 0.810 115 L CB 2.093 44.221 42.059 0.116 0.000 1.231 115 L HN 0.601 nan 8.230 nan 0.000 0.423 116 T N 4.435 119.199 114.554 0.349 0.000 2.840 116 T HA 0.432 4.782 4.350 0.000 0.000 0.287 116 T C -2.673 172.203 174.700 0.293 0.000 0.991 116 T CA -1.187 61.096 62.100 0.305 0.000 0.964 116 T CB 1.847 70.813 68.868 0.162 0.000 0.954 116 T HN 0.301 nan 8.240 nan 0.000 0.438 117 P HA 0.102 nan 4.420 nan 0.000 0.264 117 P C 0.309 177.542 177.300 -0.112 0.000 1.183 117 P CA -0.052 62.910 63.100 -0.229 0.000 0.763 117 P CB 1.440 32.998 31.700 -0.237 0.000 0.807 118 K N 2.278 122.585 120.400 -0.156 0.000 1.995 118 K HA 0.020 4.340 4.320 0.000 0.000 0.207 118 K C 1.580 178.136 176.600 -0.073 0.000 1.041 118 K CA 1.322 57.564 56.287 -0.075 0.000 0.942 118 K CB -0.276 32.185 32.500 -0.065 0.000 0.731 118 K HN 0.543 nan 8.250 nan 0.000 0.439 119 A N 0.625 123.384 122.820 -0.101 0.000 3.623 119 A HA 0.608 4.928 4.320 0.000 0.000 0.157 119 A C -0.051 177.485 177.584 -0.080 0.000 1.850 119 A CA 0.337 52.329 52.037 -0.076 0.000 1.186 119 A CB -0.270 18.688 19.000 -0.070 0.000 1.824 119 A HN 0.313 nan 8.150 nan 0.000 0.710 120 S N -1.777 113.881 115.700 -0.071 0.000 2.721 120 S HA 0.559 5.030 4.470 0.000 0.000 0.264 120 S C -0.423 174.142 174.600 -0.059 0.000 1.161 120 S CA 0.475 58.640 58.200 -0.058 0.000 1.113 120 S CB -0.175 63.004 63.200 -0.035 0.000 1.079 120 S HN 1.899 nan 8.310 nan 0.000 0.479 121 N N 0.918 119.575 118.700 -0.073 0.000 2.498 121 N HA 0.602 5.342 4.740 0.000 0.000 0.272 121 N C 0.203 175.680 175.510 -0.055 0.000 1.534 121 N CA 0.271 53.284 53.050 -0.062 0.000 0.873 121 N CB 0.355 38.797 38.487 -0.076 0.000 1.415 121 N HN 1.602 nan 8.380 nan 0.000 0.496 122 G N -2.089 106.688 108.800 -0.038 0.000 2.488 122 G HA2 0.547 4.507 3.960 0.000 0.000 0.301 122 G HA3 0.547 4.507 3.960 0.000 0.000 0.301 122 G C 0.086 174.990 174.900 0.007 0.000 1.339 122 G CA 0.713 45.806 45.100 -0.013 0.000 0.803 122 G HN 0.870 nan 8.290 nan 0.000 0.482 123 N N -1.147 117.569 118.700 0.027 0.000 2.205 123 N HA 0.513 5.253 4.740 0.000 0.000 0.201 123 N C 0.116 175.661 175.510 0.058 0.000 1.128 123 N CA 0.134 53.205 53.050 0.035 0.000 0.867 123 N CB 0.292 38.799 38.487 0.033 0.000 0.996 123 N HN 0.324 nan 8.380 nan 0.000 0.503 124 L N 0.288 121.561 121.223 0.083 0.000 2.322 124 L HA 0.414 4.755 4.340 0.000 0.000 0.279 124 L C 1.405 178.358 176.870 0.137 0.000 1.036 124 L CA -0.280 54.636 54.840 0.127 0.000 0.807 124 L CB 1.944 44.112 42.059 0.182 0.000 1.226 124 L HN 0.240 nan 8.230 nan 0.000 0.433 125 K N 1.559 122.035 120.400 0.128 0.000 2.276 125 K HA 0.177 4.497 4.320 0.000 0.000 0.198 125 K C 0.125 176.819 176.600 0.157 0.000 1.052 125 K CA 0.473 56.828 56.287 0.114 0.000 0.984 125 K CB 0.664 33.211 32.500 0.078 0.000 0.836 125 K HN 0.706 nan 8.250 nan 0.000 0.490 126 Q N -0.370 119.536 119.800 0.178 0.000 2.438 126 Q HA 0.225 4.565 4.340 0.000 0.000 0.272 126 Q C -2.201 173.930 176.000 0.218 0.000 0.994 126 Q CA -0.713 55.206 55.803 0.193 0.000 0.887 126 Q CB 1.506 30.313 28.738 0.115 0.000 1.432 126 Q HN 0.108 nan 8.270 nan 0.000 0.392 127 F N 2.344 122.316 119.950 0.038 0.000 2.547 127 F HA 0.680 5.207 4.527 0.000 0.000 0.316 127 F C -0.898 174.902 175.800 0.001 0.000 1.121 127 F CA -0.177 57.816 58.000 -0.013 0.000 0.911 127 F CB 1.994 40.927 39.000 -0.112 0.000 1.179 127 F HN 0.509 nan 8.300 nan 0.000 0.443 128 T N 5.051 119.210 114.554 -0.659 0.000 2.916 128 T HA 0.794 5.144 4.350 0.000 0.000 0.292 128 T C -1.323 173.017 174.700 -0.600 0.000 1.055 128 T CA -0.711 61.145 62.100 -0.406 0.000 1.009 128 T CB 1.815 70.567 68.868 -0.194 0.000 1.118 128 T HN 0.871 nan 8.240 nan 0.000 0.497 129 I N 1.506 121.944 120.570 -0.221 0.000 2.787 129 I HA 0.464 4.634 4.170 0.000 0.000 0.294 129 I C -1.850 174.323 176.117 0.094 0.000 1.365 129 I CA -0.740 60.506 61.300 -0.090 0.000 1.029 129 I CB 2.146 40.095 38.000 -0.086 0.000 1.313 129 I HN 0.806 nan 8.210 nan 0.000 0.431 130 N N 6.765 125.539 118.700 0.123 0.000 2.564 130 N HA 0.429 5.169 4.740 0.000 0.000 0.248 130 N C -2.072 173.563 175.510 0.208 0.000 0.986 130 N CA -0.145 52.999 53.050 0.157 0.000 0.921 130 N CB 2.066 40.615 38.487 0.104 0.000 1.136 130 N HN 0.443 nan 8.380 nan 0.000 0.509 131 V N 2.618 122.655 119.914 0.205 0.000 2.588 131 V HA 0.762 4.883 4.120 0.000 0.000 0.304 131 V C 0.412 176.611 176.094 0.175 0.000 1.042 131 V CA -0.463 61.938 62.300 0.168 0.000 0.877 131 V CB 1.436 33.271 31.823 0.021 0.000 0.996 131 V HN 0.607 nan 8.190 nan 0.000 0.425 132 G N 4.627 113.538 108.800 0.184 0.000 2.537 132 G HA2 0.319 4.279 3.960 0.000 0.000 0.273 132 G HA3 0.319 4.279 3.960 0.000 0.000 0.273 132 G C 0.550 175.500 174.900 0.084 0.000 1.189 132 G CA -0.613 44.567 45.100 0.132 0.000 0.881 132 G HN 0.849 nan 8.290 nan 0.000 0.535 133 R N -0.209 120.329 120.500 0.064 0.000 2.249 133 R HA -0.107 4.233 4.340 0.000 0.000 0.230 133 R C 1.362 177.681 176.300 0.032 0.000 1.121 133 R CA 1.551 57.679 56.100 0.046 0.000 0.997 133 R CB 0.013 30.334 30.300 0.036 0.000 0.867 133 R HN 0.736 nan 8.270 nan 0.000 0.465 134 D N -1.412 119.009 120.400 0.035 0.000 2.340 134 D HA 0.061 4.701 4.640 0.000 0.000 0.220 134 D C 1.143 177.445 176.300 0.004 0.000 1.039 134 D CA 0.718 54.730 54.000 0.021 0.000 0.866 134 D CB 0.294 41.108 40.800 0.022 0.000 0.913 134 D HN 0.210 nan 8.370 nan 0.000 0.523 135 G N -0.658 108.142 108.800 -0.001 0.000 2.176 135 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 135 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 135 G C 0.383 175.227 174.900 -0.094 0.000 0.986 135 G CA 0.161 45.240 45.100 -0.035 0.000 0.643 135 G HN 0.387 nan 8.290 nan 0.000 0.522 136 T N 1.874 116.381 114.554 -0.078 0.000 2.751 136 T HA 0.455 4.805 4.350 0.000 0.000 0.290 136 T C 0.914 175.531 174.700 -0.139 0.000 0.919 136 T CA 0.168 62.160 62.100 -0.180 0.000 1.136 136 T CB 0.470 69.217 68.868 -0.201 0.000 0.875 136 T HN 0.311 nan 8.240 nan 0.000 0.532 137 I N 4.626 125.088 120.570 -0.180 0.000 2.294 137 I HA 0.141 4.311 4.170 0.000 0.000 0.295 137 I C 0.930 177.087 176.117 0.066 0.000 1.098 137 I CA -0.472 60.838 61.300 0.016 0.000 1.277 137 I CB 0.497 38.531 38.000 0.058 0.000 1.434 137 I HN 0.756 nan 8.210 nan 0.000 0.498 138 H N 4.203 123.340 119.070 0.111 0.000 2.502 138 H HA 0.017 4.573 4.556 0.000 0.000 0.283 138 H C 0.314 175.773 175.328 0.217 0.000 1.015 138 H CA 0.453 56.564 56.048 0.105 0.000 1.298 138 H CB 0.137 29.927 29.762 0.047 0.000 1.411 138 H HN 0.657 nan 8.280 nan 0.000 0.556 139 Q N -1.240 118.795 119.800 0.391 0.000 3.011 139 Q HA 0.281 4.621 4.340 0.000 0.000 0.299 139 Q C -1.711 174.441 176.000 0.254 0.000 0.891 139 Q CA -1.078 54.917 55.803 0.320 0.000 0.792 139 Q CB 1.196 30.027 28.738 0.156 0.000 1.601 139 Q HN 0.157 nan 8.270 nan 0.000 0.462 140 F N -1.434 118.453 119.950 -0.105 0.000 2.741 140 F HA 0.865 5.392 4.527 0.000 0.000 0.311 140 F C -1.336 174.297 175.800 -0.278 0.000 1.149 140 F CA -0.024 57.784 58.000 -0.320 0.000 0.930 140 F CB 1.405 40.139 39.000 -0.443 0.000 1.312 140 F HN 1.044 nan 8.300 nan 0.000 0.450 141 S N 1.076 116.597 115.700 -0.297 0.000 2.625 141 S HA 1.007 5.477 4.470 0.000 0.000 0.271 141 S C -1.408 173.097 174.600 -0.158 0.000 1.161 141 S CA -0.287 57.800 58.200 -0.189 0.000 0.820 141 S CB 1.535 64.642 63.200 -0.155 0.000 1.137 141 S HN 2.157 nan 8.310 nan 0.000 0.470 142 A N 0.190 123.009 122.820 -0.001 0.000 2.594 142 A HA 0.854 5.174 4.320 0.000 0.000 0.291 142 A C -1.585 176.042 177.584 0.073 0.000 1.105 142 A CA -0.805 51.287 52.037 0.093 0.000 0.694 142 A CB 1.702 20.806 19.000 0.174 0.000 1.291 142 A HN 1.470 nan 8.150 nan 0.000 0.410 143 V N 1.780 121.751 119.914 0.095 0.000 2.567 143 V HA 0.334 4.454 4.120 0.000 0.000 0.298 143 V C -0.278 175.866 176.094 0.084 0.000 1.047 143 V CA -0.429 61.915 62.300 0.072 0.000 0.880 143 V CB 1.272 33.131 31.823 0.059 0.000 1.009 143 V HN 1.036 nan 8.190 nan 0.000 0.429 144 E N 2.049 122.291 120.200 0.070 0.000 2.620 144 E HA 0.218 4.568 4.350 0.000 0.000 0.255 144 E C 0.768 177.400 176.600 0.053 0.000 1.346 144 E CA -0.371 56.067 56.400 0.064 0.000 1.013 144 E CB 0.406 30.140 29.700 0.056 0.000 1.131 144 E HN 0.565 nan 8.360 nan 0.000 0.608 145 Q N 0.458 120.285 119.800 0.045 0.000 2.364 145 Q HA -0.113 4.227 4.340 0.000 0.000 0.209 145 Q C -0.219 175.799 176.000 0.030 0.000 0.977 145 Q CA 1.392 57.216 55.803 0.035 0.000 0.885 145 Q CB -0.180 28.575 28.738 0.028 0.000 0.941 145 Q HN 0.487 nan 8.270 nan 0.000 0.464 146 D N -2.292 118.126 120.400 0.030 0.000 2.615 146 D HA 0.100 4.740 4.640 0.000 0.000 0.236 146 D C -0.564 175.751 176.300 0.026 0.000 1.233 146 D CA -0.150 53.866 54.000 0.026 0.000 0.829 146 D CB 0.164 40.979 40.800 0.025 0.000 1.024 146 D HN -0.124 nan 8.370 nan 0.000 0.490 147 D N -0.345 120.073 120.400 0.029 0.000 3.018 147 D HA -0.249 4.391 4.640 0.000 0.000 0.224 147 D C -0.209 176.106 176.300 0.025 0.000 1.185 147 D CA 0.874 54.890 54.000 0.027 0.000 0.858 147 D CB -1.184 39.629 40.800 0.021 0.000 1.112 147 D HN 0.584 nan 8.370 nan 0.000 0.415 148 Q N 0.072 119.890 119.800 0.030 0.000 2.296 148 Q HA 0.245 4.585 4.340 0.000 0.000 0.262 148 Q C 0.169 176.186 176.000 0.028 0.000 0.981 148 Q CA -0.478 55.341 55.803 0.027 0.000 0.905 148 Q CB 0.670 29.428 28.738 0.033 0.000 1.186 148 Q HN 0.085 nan 8.270 nan 0.000 0.399 149 R N 1.838 122.346 120.500 0.013 0.000 2.312 149 R HA 0.361 4.701 4.340 0.000 0.000 0.311 149 R C -1.370 174.921 176.300 -0.014 0.000 1.004 149 R CA -0.027 56.074 56.100 0.001 0.000 0.902 149 R CB 1.317 31.608 30.300 -0.015 0.000 1.073 149 R HN 0.467 nan 8.270 nan 0.000 0.457 150 S N 2.406 118.101 115.700 -0.008 0.000 2.707 150 S HA 0.438 4.908 4.470 0.000 0.000 0.312 150 S C -1.364 173.176 174.600 -0.101 0.000 1.116 150 S CA -0.676 57.498 58.200 -0.042 0.000 1.078 150 S CB 1.429 64.701 63.200 0.120 0.000 0.997 150 S HN 0.645 nan 8.310 nan 0.000 0.477 151 S N 3.022 118.549 115.700 -0.288 0.000 2.478 151 S HA 0.574 5.044 4.470 0.000 0.000 0.312 151 S C -1.413 172.877 174.600 -0.517 0.000 1.094 151 S CA -0.586 57.443 58.200 -0.286 0.000 1.081 151 S CB 0.529 63.619 63.200 -0.183 0.000 1.007 151 S HN 0.586 nan 8.310 nan 0.000 0.475 152 Y N 1.600 121.535 120.300 -0.608 0.000 2.328 152 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 152 Y C 0.227 176.001 175.900 -0.210 0.000 0.966 152 Y CA -0.878 56.854 58.100 -0.614 0.000 1.136 152 Y CB 1.212 38.729 38.460 -1.572 0.000 1.170 152 Y HN 0.542 nan 8.280 nan 0.000 0.470 153 Q N 3.146 123.093 119.800 0.245 0.000 2.347 153 Q HA 0.478 4.819 4.340 0.000 0.000 0.262 153 Q C -1.126 175.054 176.000 0.299 0.000 0.980 153 Q CA -0.860 55.099 55.803 0.260 0.000 0.867 153 Q CB 1.144 29.938 28.738 0.093 0.000 1.242 153 Q HN 0.756 nan 8.270 nan 0.000 0.453 154 L N 3.603 124.894 121.223 0.113 0.000 2.473 154 L HA 0.138 4.478 4.340 0.000 0.000 0.268 154 L C 0.034 176.713 176.870 -0.319 0.000 1.215 154 L CA 0.883 55.361 54.840 -0.603 0.000 0.823 154 L CB 0.567 42.342 42.059 -0.473 0.000 1.099 154 L HN 0.756 nan 8.230 nan 0.000 0.483 155 K N 0.826 120.989 120.400 -0.396 0.000 2.485 155 K HA 0.304 4.624 4.320 0.000 0.000 0.200 155 K C -0.181 176.289 176.600 -0.217 0.000 1.344 155 K CA 0.241 56.399 56.287 -0.215 0.000 0.948 155 K CB 0.185 32.591 32.500 -0.157 0.000 1.454 155 K HN 0.483 nan 8.250 nan 0.000 0.502 156 S N 0.722 116.251 115.700 -0.285 0.000 2.566 156 S HA 0.353 4.823 4.470 0.000 0.000 0.273 156 S C -1.857 172.577 174.600 -0.276 0.000 1.157 156 S CA -0.535 57.521 58.200 -0.240 0.000 0.938 156 S CB 1.539 64.625 63.200 -0.191 0.000 1.087 156 S HN 0.202 nan 8.310 nan 0.000 0.474 157 Q N 2.469 122.139 119.800 -0.216 0.000 2.356 157 Q HA 0.589 4.930 4.340 0.000 0.000 0.270 157 Q C -1.780 174.173 176.000 -0.079 0.000 1.058 157 Q CA -0.620 55.085 55.803 -0.163 0.000 0.802 157 Q CB 1.447 30.048 28.738 -0.228 0.000 1.303 157 Q HN 0.629 nan 8.270 nan 0.000 0.444 158 Q N 2.277 122.090 119.800 0.022 0.000 2.771 158 Q HA 0.324 4.665 4.340 0.000 0.000 0.247 158 Q C -1.369 174.741 176.000 0.182 0.000 0.986 158 Q CA -0.246 55.607 55.803 0.084 0.000 0.713 158 Q CB 1.176 29.974 28.738 0.100 0.000 1.241 158 Q HN 0.599 nan 8.270 nan 0.000 0.488 159 N N 1.055 119.841 118.700 0.143 0.000 2.374 159 N HA 0.528 5.268 4.740 0.000 0.000 0.241 159 N C 0.163 175.782 175.510 0.182 0.000 1.262 159 N CA 0.667 53.832 53.050 0.193 0.000 0.880 159 N CB 0.536 39.092 38.487 0.115 0.000 1.105 159 N HN 0.639 nan 8.380 nan 0.000 0.438 160 G N -0.869 108.053 108.800 0.204 0.000 2.317 160 G HA2 0.319 4.279 3.960 0.000 0.000 0.445 160 G HA3 0.319 4.279 3.960 0.000 0.000 0.445 160 G C -0.977 174.037 174.900 0.190 0.000 1.486 160 G CA -0.610 44.591 45.100 0.169 0.000 0.991 160 G HN 0.698 nan 8.290 nan 0.000 0.660 161 A N -0.131 122.781 122.820 0.154 0.000 2.584 161 A HA 0.483 4.803 4.320 0.000 0.000 0.239 161 A C 0.816 178.506 177.584 0.178 0.000 1.043 161 A CA 0.849 52.979 52.037 0.155 0.000 0.756 161 A CB 0.141 19.210 19.000 0.114 0.000 0.963 161 A HN 1.837 nan 8.150 nan 0.000 0.511 162 V N 3.043 123.086 119.914 0.216 0.000 2.732 162 V HA 0.211 4.331 4.120 0.000 0.000 0.310 162 V C 0.359 176.515 176.094 0.104 0.000 1.053 162 V CA -0.732 61.694 62.300 0.211 0.000 0.957 162 V CB 1.761 33.793 31.823 0.349 0.000 1.018 162 V HN 0.983 nan 8.190 nan 0.000 0.452 163 D N 2.511 122.887 120.400 -0.041 0.000 2.434 163 D HA 0.130 4.770 4.640 0.000 0.000 0.252 163 D C 1.070 177.259 176.300 -0.185 0.000 1.185 163 D CA 0.594 54.522 54.000 -0.120 0.000 0.886 163 D CB 1.671 42.350 40.800 -0.201 0.000 1.148 163 D HN 0.649 nan 8.370 nan 0.000 0.483 164 A N 4.356 127.149 122.820 -0.046 0.000 1.978 164 A HA -0.121 4.199 4.320 0.000 0.000 0.220 164 A C 2.122 179.654 177.584 -0.087 0.000 1.170 164 A CA 1.939 53.998 52.037 0.036 0.000 0.636 164 A CB -0.592 18.444 19.000 0.059 0.000 0.810 164 A HN 0.693 nan 8.150 nan 0.000 0.448 165 A N -0.622 122.087 122.820 -0.184 0.000 2.070 165 A HA -0.097 4.223 4.320 0.000 0.000 0.220 165 A C 1.905 179.275 177.584 -0.355 0.000 1.159 165 A CA 1.484 53.388 52.037 -0.221 0.000 0.656 165 A CB -0.270 18.603 19.000 -0.213 0.000 0.800 165 A HN 0.319 nan 8.150 nan 0.000 0.453 166 K N -0.815 119.218 120.400 -0.612 0.000 2.442 166 K HA -0.004 4.316 4.320 0.000 0.000 0.198 166 K C -0.247 175.863 176.600 -0.816 0.000 1.042 166 K CA 0.676 56.423 56.287 -0.900 0.000 0.958 166 K CB -0.340 31.320 32.500 -1.399 0.000 0.766 166 K HN 0.663 nan 8.250 nan 0.000 0.474 167 F N 0.965 120.848 119.950 -0.112 0.000 2.908 167 F HA 0.104 4.631 4.527 0.000 0.000 0.328 167 F C 0.458 176.236 175.800 -0.037 0.000 1.211 167 F CA -0.755 57.209 58.000 -0.060 0.000 1.291 167 F CB 0.517 39.498 39.000 -0.031 0.000 0.962 167 F HN -0.222 nan 8.300 nan 0.000 0.505 168 T N -2.647 111.927 114.554 0.032 0.000 2.900 168 T HA 0.686 5.036 4.350 0.000 0.000 0.303 168 T C -1.286 173.395 174.700 -0.031 0.000 1.142 168 T CA -0.844 61.264 62.100 0.014 0.000 1.007 168 T CB 2.769 71.605 68.868 -0.054 0.000 1.156 168 T HN 0.035 nan 8.240 nan 0.000 0.490 169 F N 0.349 120.111 119.950 -0.313 0.000 2.615 169 F HA 0.633 5.160 4.527 0.000 0.000 0.312 169 F C -1.309 174.033 175.800 -0.764 0.000 1.119 169 F CA -0.211 57.439 58.000 -0.582 0.000 0.979 169 F CB 2.429 40.976 39.000 -0.755 0.000 1.266 169 F HN 0.803 nan 8.300 nan 0.000 0.444 170 T N 6.903 120.517 114.554 -1.567 0.000 2.890 170 T HA 0.387 4.737 4.350 0.000 0.000 0.295 170 T C -2.847 171.011 174.700 -1.404 0.000 0.993 170 T CA -1.219 60.203 62.100 -1.130 0.000 0.979 170 T CB 1.791 70.273 68.868 -0.644 0.000 0.967 170 T HN 0.333 nan 8.240 nan 0.000 0.441 171 P HA 0.224 nan 4.420 nan 0.000 0.267 171 P C -2.609 174.422 177.300 -0.449 0.000 1.209 171 P CA -1.061 61.689 63.100 -0.582 0.000 0.763 171 P CB -0.260 31.337 31.700 -0.173 0.000 0.816 172 P HA 0.087 nan 4.420 nan 0.000 0.270 172 P C -0.354 176.848 177.300 -0.163 0.000 1.227 172 P CA -0.011 62.912 63.100 -0.296 0.000 0.788 172 P CB 0.302 31.843 31.700 -0.265 0.000 0.926 173 Q N 0.186 119.910 119.800 -0.126 0.000 2.314 173 Q HA 0.440 4.780 4.340 0.000 0.000 0.258 173 Q C 1.356 177.328 176.000 -0.046 0.000 0.954 173 Q CA 0.738 56.494 55.803 -0.078 0.000 0.890 173 Q CB 0.012 28.707 28.738 -0.071 0.000 1.210 173 Q HN 0.770 nan 8.270 nan 0.000 0.410 174 G N 0.787 109.572 108.800 -0.025 0.000 2.253 174 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 174 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 174 G C 0.088 174.998 174.900 0.016 0.000 0.998 174 G CA -0.012 45.085 45.100 -0.005 0.000 0.621 174 G HN 0.507 nan 8.290 nan 0.000 0.524 175 V N 2.317 122.245 119.914 0.023 0.000 2.555 175 V HA 0.439 4.559 4.120 0.000 0.000 0.286 175 V C 1.076 177.215 176.094 0.075 0.000 1.044 175 V CA 0.510 62.854 62.300 0.074 0.000 1.026 175 V CB 1.379 33.259 31.823 0.095 0.000 0.981 175 V HN 0.301 nan 8.190 nan 0.000 0.480 176 T N 5.302 119.909 114.554 0.088 0.000 2.779 176 T HA 0.293 4.643 4.350 0.000 0.000 0.296 176 T C -0.076 174.694 174.700 0.117 0.000 0.938 176 T CA -0.048 62.100 62.100 0.079 0.000 1.119 176 T CB 0.612 69.516 68.868 0.060 0.000 0.891 176 T HN 0.408 nan 8.240 nan 0.000 0.526 177 V N 4.240 124.221 119.914 0.112 0.000 2.398 177 V HA 0.312 4.432 4.120 0.000 0.000 0.286 177 V C 0.118 176.276 176.094 0.105 0.000 1.026 177 V CA -0.785 61.607 62.300 0.153 0.000 0.868 177 V CB 1.669 33.597 31.823 0.175 0.000 0.982 177 V HN 0.771 nan 8.190 nan 0.000 0.443 178 D N 3.478 123.939 120.400 0.102 0.000 2.479 178 D HA 0.160 4.800 4.640 0.000 0.000 0.247 178 D C -0.567 175.726 176.300 -0.011 0.000 1.119 178 D CA -0.386 53.640 54.000 0.043 0.000 0.922 178 D CB 0.831 41.658 40.800 0.046 0.000 1.014 178 D HN 0.528 nan 8.370 nan 0.000 0.510 179 D N 2.191 122.568 120.400 -0.038 0.000 2.393 179 D HA 0.071 4.711 4.640 0.000 0.000 0.232 179 D C 0.384 176.586 176.300 -0.163 0.000 1.192 179 D CA 0.015 53.930 54.000 -0.142 0.000 0.882 179 D CB 0.704 41.436 40.800 -0.113 0.000 1.038 179 D HN 0.319 nan 8.370 nan 0.000 0.499 180 Q N 2.577 122.255 119.800 -0.203 0.000 2.228 180 Q HA 0.142 4.482 4.340 0.000 0.000 0.211 180 Q C 0.006 175.865 176.000 -0.235 0.000 0.890 180 Q CA 0.009 55.712 55.803 -0.165 0.000 0.953 180 Q CB 0.461 29.127 28.738 -0.120 0.000 1.053 180 Q HN 0.192 nan 8.270 nan 0.000 0.471 181 R N 1.910 122.177 120.500 -0.388 0.000 2.248 181 R HA 0.140 4.480 4.340 0.000 0.000 0.337 181 R C -0.161 176.018 176.300 -0.202 0.000 1.106 181 R CA -0.201 55.532 56.100 -0.612 0.000 0.959 181 R CB 0.479 30.028 30.300 -1.251 0.000 1.075 181 R HN -0.007 nan 8.270 nan 0.000 0.480 182 K N 4.793 125.213 120.400 0.033 0.000 2.379 182 K HA 0.171 4.491 4.320 0.000 0.000 0.284 182 K C -0.615 176.143 176.600 0.264 0.000 1.044 182 K CA -0.053 56.309 56.287 0.125 0.000 0.974 182 K CB 0.346 32.918 32.500 0.120 0.000 0.962 182 K HN 0.470 nan 8.250 nan 0.000 0.474 183 L N 0.000 121.326 121.223 0.172 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.952 54.840 0.187 0.000 0.813 183 L CB 0.000 42.245 42.059 0.311 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502