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 3lce_1_A DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.608 174.600 0.013 0.000 1.055 21 S CA 0.000 58.204 58.200 0.007 0.000 1.107 21 S CB 0.000 63.202 63.200 0.004 0.000 0.593 22 I N 3.038 123.614 120.570 0.011 0.000 2.509 22 I HA 0.631 4.801 4.170 -0.000 0.000 0.293 22 I C -1.033 175.083 176.117 -0.001 0.000 1.020 22 I CA -0.026 61.283 61.300 0.014 0.000 1.088 22 I CB 2.040 40.053 38.000 0.022 0.000 1.267 22 I HN 0.402 nan 8.210 nan 0.000 0.430 23 T N 2.024 116.571 114.554 -0.012 0.000 2.893 23 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 23 T C -0.687 173.967 174.700 -0.077 0.000 1.028 23 T CA -0.759 61.317 62.100 -0.040 0.000 0.995 23 T CB 1.808 70.651 68.868 -0.042 0.000 1.051 23 T HN 0.649 nan 8.240 nan 0.000 0.470 24 E N 1.250 121.396 120.200 -0.090 0.000 2.277 24 E HA 0.336 4.686 4.350 -0.000 0.000 0.274 24 E C -0.687 175.782 176.600 -0.219 0.000 1.022 24 E CA -0.725 55.602 56.400 -0.122 0.000 0.853 24 E CB 0.654 30.307 29.700 -0.078 0.000 1.086 24 E HN 0.610 nan 8.360 nan 0.000 0.397 25 N N 2.365 120.859 118.700 -0.345 0.000 2.617 25 N HA 0.052 4.792 4.740 -0.000 0.000 0.263 25 N C -0.167 175.130 175.510 -0.354 0.000 1.074 25 N CA -0.193 52.545 53.050 -0.520 0.000 0.841 25 N CB 1.210 39.004 38.487 -1.155 0.000 1.221 25 N HN 0.515 nan 8.380 nan 0.000 0.529 26 T N -1.059 113.392 114.554 -0.171 0.000 3.118 26 T HA -0.079 4.271 4.350 -0.000 0.000 0.260 26 T C 1.692 176.404 174.700 0.019 0.000 1.139 26 T CA 0.957 63.028 62.100 -0.048 0.000 1.085 26 T CB -0.157 68.694 68.868 -0.028 0.000 0.934 26 T HN 0.356 nan 8.240 nan 0.000 0.518 27 S N -0.011 115.679 115.700 -0.016 0.000 2.428 27 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 27 S C 1.380 176.165 174.600 0.308 0.000 1.014 27 S CA -0.038 58.230 58.200 0.114 0.000 0.957 27 S CB -0.851 62.414 63.200 0.109 0.000 0.784 27 S HN 0.641 nan 8.310 nan 0.000 0.499 28 W N 2.688 124.080 121.300 0.153 0.000 2.848 28 W HA 0.318 4.978 4.660 0.000 0.000 0.241 28 W C 1.465 178.185 176.519 0.334 0.000 1.289 28 W CA -0.862 56.623 57.345 0.233 0.000 1.396 28 W CB -1.363 28.286 29.460 0.315 0.000 1.138 28 W HN 0.403 nan 8.180 nan 0.000 0.677 29 N N 0.448 119.408 118.700 0.433 0.000 2.416 29 N HA -0.083 4.657 4.740 -0.000 0.000 0.177 29 N C 1.538 177.265 175.510 0.361 0.000 1.036 29 N CA 0.718 54.010 53.050 0.402 0.000 0.901 29 N CB -0.032 38.566 38.487 0.184 0.000 0.976 29 N HN 0.259 nan 8.380 nan 0.000 0.444 30 K N 1.130 121.684 120.400 0.257 0.000 2.034 30 K HA -0.152 4.167 4.320 -0.000 0.000 0.214 30 K C 1.511 178.190 176.600 0.131 0.000 1.051 30 K CA 1.100 57.483 56.287 0.160 0.000 0.931 30 K CB -0.021 32.553 32.500 0.122 0.000 0.715 30 K HN 0.117 nan 8.250 nan 0.000 0.446 31 E N 0.388 120.653 120.200 0.108 0.000 2.118 31 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 31 E C 2.029 178.579 176.600 -0.083 0.000 0.992 31 E CA 1.345 57.709 56.400 -0.059 0.000 0.804 31 E CB -0.279 29.289 29.700 -0.220 0.000 0.741 31 E HN 0.325 nan 8.360 nan 0.000 0.458 32 F N 1.251 121.244 119.950 0.073 0.000 2.149 32 F HA -0.128 4.399 4.527 -0.000 0.000 0.294 32 F C 2.806 178.635 175.800 0.050 0.000 1.095 32 F CA 1.248 59.295 58.000 0.079 0.000 1.276 32 F CB -0.766 38.298 39.000 0.106 0.000 1.023 32 F HN -0.003 nan 8.300 nan 0.000 0.480 33 S N 0.559 116.403 115.700 0.241 0.000 2.383 33 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 33 S C 2.297 176.946 174.600 0.081 0.000 1.026 33 S CA 0.721 59.003 58.200 0.137 0.000 0.981 33 S CB -1.099 62.169 63.200 0.112 0.000 0.818 33 S HN 0.260 nan 8.310 nan 0.000 0.472 34 A N 2.165 125.022 122.820 0.061 0.000 1.954 34 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 34 A C 2.097 179.687 177.584 0.011 0.000 1.199 34 A CA 1.987 54.036 52.037 0.020 0.000 0.657 34 A CB -0.577 18.418 19.000 -0.009 0.000 0.823 34 A HN 0.624 nan 8.150 nan 0.000 0.463 35 E N -1.990 118.220 120.200 0.016 0.000 2.498 35 E HA 0.397 4.747 4.350 -0.000 0.000 0.203 35 E C 0.664 177.283 176.600 0.031 0.000 1.013 35 E CA 0.581 56.984 56.400 0.005 0.000 0.927 35 E CB 0.114 29.799 29.700 -0.024 0.000 1.012 35 E HN 0.992 nan 8.360 nan 0.000 0.482 36 A N 0.629 123.483 122.820 0.057 0.000 2.869 36 A HA -0.176 4.144 4.320 -0.000 0.000 0.280 36 A C 0.281 177.913 177.584 0.081 0.000 1.458 36 A CA 0.585 52.660 52.037 0.063 0.000 0.776 36 A CB -2.205 16.818 19.000 0.038 0.000 1.028 36 A HN 0.083 nan 8.150 nan 0.000 0.547 37 V N 0.584 120.577 119.914 0.132 0.000 2.394 37 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 37 V C 0.538 176.760 176.094 0.214 0.000 1.031 37 V CA -0.249 62.154 62.300 0.171 0.000 0.881 37 V CB 1.469 33.423 31.823 0.219 0.000 0.982 37 V HN 0.588 nan 8.190 nan 0.000 0.451 38 N N 3.721 122.489 118.700 0.113 0.000 2.437 38 N HA 0.647 5.386 4.740 -0.000 0.000 0.243 38 N C 0.165 175.666 175.510 -0.016 0.000 1.041 38 N CA -0.061 53.012 53.050 0.038 0.000 0.940 38 N CB 1.302 39.790 38.487 0.002 0.000 1.133 38 N HN 0.908 nan 8.380 nan 0.000 0.506 39 G N 0.308 109.064 108.800 -0.073 0.000 2.606 39 G HA2 0.585 4.544 3.960 -0.000 0.000 0.300 39 G HA3 0.585 4.544 3.960 -0.000 0.000 0.300 39 G C -1.900 172.773 174.900 -0.378 0.000 1.360 39 G CA -0.377 44.615 45.100 -0.180 0.000 0.783 39 G HN 0.379 nan 8.290 nan 0.000 0.484 40 V N -0.454 119.267 119.914 -0.321 0.000 2.932 40 V HA 0.788 4.908 4.120 -0.000 0.000 0.307 40 V C -2.020 174.212 176.094 0.231 0.000 1.147 40 V CA -0.881 61.346 62.300 -0.122 0.000 0.951 40 V CB 1.921 33.697 31.823 -0.078 0.000 1.031 40 V HN 0.950 nan 8.190 nan 0.000 0.426 41 F N 5.748 125.914 119.950 0.360 0.000 2.507 41 F HA 0.838 5.365 4.527 -0.000 0.000 0.325 41 F C -0.712 175.343 175.800 0.425 0.000 1.116 41 F CA -0.819 57.484 58.000 0.505 0.000 0.930 41 F CB 2.040 41.395 39.000 0.592 0.000 1.146 41 F HN 0.340 nan 8.300 nan 0.000 0.447 42 V N 6.894 126.792 119.914 -0.027 0.000 2.540 42 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 42 V C -1.289 174.595 176.094 -0.350 0.000 1.035 42 V CA -0.775 61.495 62.300 -0.050 0.000 0.873 42 V CB 1.704 33.582 31.823 0.092 0.000 0.992 42 V HN 0.657 nan 8.190 nan 0.000 0.428 43 L N 5.846 126.978 121.223 -0.153 0.000 2.438 43 L HA 0.790 5.130 4.340 -0.000 0.000 0.270 43 L C -0.979 175.995 176.870 0.172 0.000 0.972 43 L CA 0.133 54.926 54.840 -0.078 0.000 0.831 43 L CB 1.588 43.581 42.059 -0.110 0.000 1.273 43 L HN 0.782 nan 8.230 nan 0.000 0.405 44 c N 4.005 122.743 118.600 0.230 0.000 2.364 44 c HA 0.556 5.126 4.570 -0.000 0.000 0.324 44 c C -0.200 174.048 174.090 0.263 0.000 1.234 44 c CA -1.131 55.343 56.329 0.241 0.000 1.417 44 c CB 1.167 43.809 42.510 0.220 0.000 2.101 44 c HN 0.857 nan 8.230 nan 0.000 0.466 45 K N 2.181 122.699 120.400 0.196 0.000 2.201 45 K HA 0.454 4.774 4.320 -0.000 0.000 0.278 45 K C 0.819 177.387 176.600 -0.053 0.000 1.027 45 K CA 0.235 56.510 56.287 -0.020 0.000 0.909 45 K CB 0.522 33.057 32.500 0.058 0.000 1.062 45 K HN 0.896 nan 8.250 nan 0.000 0.465 46 S N 0.658 116.249 115.700 -0.182 0.000 1.891 46 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 46 S C 0.061 174.756 174.600 0.159 0.000 0.993 46 S CA 1.710 59.882 58.200 -0.047 0.000 1.595 46 S CB -1.776 61.399 63.200 -0.042 0.000 2.103 46 S HN 1.038 nan 8.310 nan 0.000 0.555 47 S N -0.378 115.417 115.700 0.158 0.000 2.611 47 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 47 S C 0.503 175.107 174.600 0.007 0.000 1.156 47 S CA 0.326 58.565 58.200 0.065 0.000 0.817 47 S CB 1.216 64.413 63.200 -0.004 0.000 1.122 47 S HN 1.026 nan 8.310 nan 0.000 0.466 48 S N 0.287 115.910 115.700 -0.128 0.000 2.595 48 S HA 0.068 4.538 4.470 -0.000 0.000 0.235 48 S C 1.017 175.596 174.600 -0.035 0.000 0.974 48 S CA 0.408 58.552 58.200 -0.093 0.000 0.942 48 S CB -0.634 62.471 63.200 -0.159 0.000 0.766 48 S HN 0.692 nan 8.310 nan 0.000 0.536 49 K N 1.678 122.063 120.400 -0.025 0.000 2.459 49 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 49 K C -0.089 176.517 176.600 0.011 0.000 1.030 49 K CA 0.521 56.802 56.287 -0.010 0.000 1.026 49 K CB 0.136 32.627 32.500 -0.014 0.000 0.809 49 K HN 0.538 nan 8.250 nan 0.000 0.504 50 S N 0.209 115.927 115.700 0.030 0.000 2.496 50 S HA 0.351 4.821 4.470 -0.000 0.000 0.221 50 S C -0.451 174.193 174.600 0.074 0.000 1.260 50 S CA -1.106 57.122 58.200 0.046 0.000 1.181 50 S CB 0.244 63.474 63.200 0.049 0.000 1.136 50 S HN 0.020 nan 8.310 nan 0.000 0.467 51 c N 2.182 120.822 118.600 0.067 0.000 2.454 51 c HA 1.008 5.578 4.570 -0.000 0.000 0.336 51 c C 0.780 174.922 174.090 0.087 0.000 1.189 51 c CA -0.392 55.993 56.329 0.093 0.000 1.877 51 c CB 0.964 43.521 42.510 0.078 0.000 2.348 51 c HN 1.056 nan 8.230 nan 0.000 0.508 52 A N 1.141 124.042 122.820 0.134 0.000 2.413 52 A HA 0.923 5.243 4.320 -0.000 0.000 0.307 52 A C -0.528 177.160 177.584 0.174 0.000 1.087 52 A CA -0.311 51.767 52.037 0.068 0.000 0.750 52 A CB 1.739 20.723 19.000 -0.026 0.000 1.296 52 A HN 0.853 nan 8.150 nan 0.000 0.423 53 T N -0.413 114.176 114.554 0.058 0.000 2.889 53 T HA 0.332 4.682 4.350 -0.000 0.000 0.315 53 T C 0.518 175.298 174.700 0.134 0.000 1.291 53 T CA -0.082 62.161 62.100 0.238 0.000 1.028 53 T CB 1.022 69.982 68.868 0.154 0.000 1.235 53 T HN 0.821 nan 8.240 nan 0.000 0.491 54 N N 1.931 120.836 118.700 0.343 0.000 2.512 54 N HA -0.008 4.732 4.740 -0.000 0.000 0.183 54 N C -0.153 175.359 175.510 0.004 0.000 1.073 54 N CA 0.562 53.714 53.050 0.171 0.000 0.911 54 N CB 0.258 38.888 38.487 0.239 0.000 0.964 54 N HN 0.619 nan 8.380 nan 0.000 0.447 55 D N 0.084 120.486 120.400 0.003 0.000 2.319 55 D HA 0.183 4.823 4.640 -0.000 0.000 0.237 55 D C 0.914 177.211 176.300 -0.005 0.000 1.353 55 D CA -0.385 53.592 54.000 -0.039 0.000 0.992 55 D CB 0.790 41.528 40.800 -0.104 0.000 1.368 55 D HN -0.101 nan 8.370 nan 0.000 0.564 56 L N 1.974 123.193 121.223 -0.006 0.000 2.042 56 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 56 L C 2.525 179.400 176.870 0.009 0.000 1.076 56 L CA 1.801 56.643 54.840 0.003 0.000 0.749 56 L CB -0.289 41.766 42.059 -0.006 0.000 0.893 56 L HN 0.416 nan 8.230 nan 0.000 0.432 57 A N 0.023 122.844 122.820 0.001 0.000 1.845 57 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 57 A C 2.411 180.007 177.584 0.020 0.000 1.195 57 A CA 1.762 53.803 52.037 0.006 0.000 0.616 57 A CB -0.611 18.389 19.000 0.000 0.000 0.832 57 A HN 0.327 nan 8.150 nan 0.000 0.443 58 R N -0.356 120.157 120.500 0.022 0.000 2.193 58 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 58 R C 2.124 178.475 176.300 0.084 0.000 1.110 58 R CA 1.099 57.233 56.100 0.057 0.000 0.988 58 R CB -0.363 29.951 30.300 0.024 0.000 0.871 58 R HN 0.470 nan 8.270 nan 0.000 0.458 59 A N -0.356 122.502 122.820 0.063 0.000 1.978 59 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 59 A C 1.893 179.537 177.584 0.100 0.000 1.170 59 A CA 1.893 53.983 52.037 0.088 0.000 0.636 59 A CB -0.151 18.895 19.000 0.077 0.000 0.810 59 A HN 0.338 nan 8.150 nan 0.000 0.448 60 S N -0.916 114.826 115.700 0.070 0.000 2.554 60 S HA 0.171 4.641 4.470 -0.000 0.000 0.226 60 S C 0.467 175.087 174.600 0.032 0.000 0.980 60 S CA -0.326 57.907 58.200 0.055 0.000 0.939 60 S CB 0.110 63.328 63.200 0.030 0.000 0.832 60 S HN 0.500 nan 8.310 nan 0.000 0.486 61 K N 2.212 122.633 120.400 0.035 0.000 2.326 61 K HA 0.186 4.506 4.320 -0.000 0.000 0.275 61 K C -0.089 176.414 176.600 -0.161 0.000 1.018 61 K CA 0.332 56.572 56.287 -0.078 0.000 0.962 61 K CB 0.528 32.984 32.500 -0.072 0.000 0.953 61 K HN 0.311 nan 8.250 nan 0.000 0.475 62 E N 1.948 121.940 120.200 -0.346 0.000 2.191 62 E HA 0.301 4.651 4.350 -0.000 0.000 0.274 62 E C -1.194 175.109 176.600 -0.494 0.000 0.948 62 E CA -0.636 55.638 56.400 -0.210 0.000 0.802 62 E CB 1.212 30.866 29.700 -0.077 0.000 1.137 62 E HN 0.333 nan 8.360 nan 0.000 0.397 63 Y N 0.221 120.667 120.300 0.243 0.000 2.581 63 Y HA 0.296 4.846 4.550 -0.000 0.000 0.345 63 Y C -0.008 176.119 175.900 0.379 0.000 1.036 63 Y CA -1.079 57.175 58.100 0.256 0.000 1.042 63 Y CB 1.087 39.641 38.460 0.157 0.000 1.289 63 Y HN 0.345 nan 8.280 nan 0.000 0.471 64 L N 4.223 125.726 121.223 0.466 0.000 2.559 64 L HA -0.025 4.315 4.340 -0.000 0.000 0.282 64 L C -1.461 175.755 176.870 0.577 0.000 1.232 64 L CA -0.790 54.288 54.840 0.396 0.000 0.885 64 L CB 0.458 42.687 42.059 0.284 0.000 1.131 64 L HN 0.523 nan 8.230 nan 0.000 0.498 65 P HA -0.068 nan 4.420 nan 0.000 0.225 65 P C 0.820 178.255 177.300 0.226 0.000 1.156 65 P CA 1.049 64.263 63.100 0.189 0.000 0.787 65 P CB 0.170 32.011 31.700 0.234 0.000 0.802 66 A N 0.130 123.160 122.820 0.349 0.000 5.568 66 A HA -0.302 4.018 4.320 -0.000 0.000 0.322 66 A C 1.766 179.573 177.584 0.370 0.000 1.802 66 A CA 2.140 54.382 52.037 0.342 0.000 0.727 66 A CB -2.274 16.921 19.000 0.324 0.000 1.362 66 A HN 0.206 nan 8.150 nan 0.000 0.396 67 S N 0.476 116.342 115.700 0.278 0.000 2.660 67 S HA 0.120 4.590 4.470 -0.000 0.000 0.223 67 S C 1.708 176.336 174.600 0.047 0.000 0.963 67 S CA 1.386 59.684 58.200 0.163 0.000 0.932 67 S CB -0.679 62.610 63.200 0.148 0.000 0.775 67 S HN 1.439 nan 8.310 nan 0.000 0.531 68 T N -0.575 113.996 114.554 0.029 0.000 3.007 68 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 68 T C 0.606 175.243 174.700 -0.105 0.000 1.107 68 T CA 0.130 62.185 62.100 -0.075 0.000 1.118 68 T CB -0.512 68.200 68.868 -0.260 0.000 0.889 68 T HN 0.263 nan 8.240 nan 0.000 0.506 72 P HA -0.127 nan 4.420 nan 0.000 0.219 72 P C 1.012 178.048 177.300 -0.440 0.000 1.150 72 P CA 1.815 64.719 63.100 -0.327 0.000 0.814 72 P CB -0.235 30.988 31.700 -0.795 0.000 0.787 73 N N 0.033 118.211 118.700 -0.869 0.000 2.120 73 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 73 N C 1.861 177.290 175.510 -0.135 0.000 1.024 73 N CA 1.101 53.829 53.050 -0.536 0.000 0.852 73 N CB -0.196 37.904 38.487 -0.645 0.000 1.003 73 N HN -0.012 nan 8.380 nan 0.000 0.424 74 A N 1.201 123.994 122.820 -0.046 0.000 1.898 74 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 74 A C 2.106 179.699 177.584 0.015 0.000 1.181 74 A CA 0.834 52.938 52.037 0.112 0.000 0.620 74 A CB -0.586 18.504 19.000 0.150 0.000 0.819 74 A HN 0.314 nan 8.150 nan 0.000 0.442 75 I N -0.241 120.324 120.570 -0.008 0.000 2.163 75 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 75 I C 2.310 178.397 176.117 -0.050 0.000 1.085 75 I CA 1.580 62.888 61.300 0.014 0.000 1.347 75 I CB -0.426 37.621 38.000 0.079 0.000 1.044 75 I HN 0.300 nan 8.210 nan 0.000 0.408 76 I N 0.764 121.261 120.570 -0.121 0.000 2.226 76 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 76 I C 2.669 178.620 176.117 -0.275 0.000 1.100 76 I CA 1.614 62.681 61.300 -0.389 0.000 1.374 76 I CB -0.857 36.906 38.000 -0.395 0.000 1.057 76 I HN 0.273 nan 8.210 nan 0.000 0.413 77 G N 0.896 109.617 108.800 -0.132 0.000 2.422 77 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 77 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 77 G C 1.708 176.577 174.900 -0.051 0.000 1.146 77 G CA 0.478 45.535 45.100 -0.071 0.000 0.769 77 G HN 0.261 nan 8.290 nan 0.000 0.547 78 L N -0.119 121.078 121.223 -0.044 0.000 2.072 78 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 78 L C 2.903 179.748 176.870 -0.042 0.000 1.079 78 L CA 0.785 55.609 54.840 -0.027 0.000 0.752 78 L CB -0.281 41.771 42.059 -0.012 0.000 0.906 78 L HN 0.069 nan 8.230 nan 0.000 0.436 79 E N 0.032 120.182 120.200 -0.084 0.000 2.118 79 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 79 E C 2.184 178.763 176.600 -0.035 0.000 0.992 79 E CA 1.971 58.333 56.400 -0.064 0.000 0.804 79 E CB -0.286 29.314 29.700 -0.167 0.000 0.741 79 E HN 0.551 nan 8.360 nan 0.000 0.458 80 T N -3.446 111.059 114.554 -0.083 0.000 3.113 80 T HA 0.221 4.571 4.350 -0.000 0.000 0.256 80 T C 1.501 176.201 174.700 -0.001 0.000 1.131 80 T CA 0.888 62.978 62.100 -0.016 0.000 1.074 80 T CB 0.274 69.124 68.868 -0.029 0.000 0.944 80 T HN 0.237 nan 8.240 nan 0.000 0.516 81 G N 0.462 109.256 108.800 -0.010 0.000 2.179 81 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 81 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 81 G C 0.934 175.833 174.900 -0.001 0.000 0.977 81 G CA 0.291 45.389 45.100 -0.003 0.000 0.641 81 G HN 0.517 nan 8.290 nan 0.000 0.533 82 V N 0.559 120.473 119.914 -0.001 0.000 2.332 82 V HA 0.021 4.141 4.120 -0.000 0.000 0.248 82 V C 1.733 177.840 176.094 0.021 0.000 1.055 82 V CA 1.958 64.264 62.300 0.010 0.000 1.038 82 V CB -0.189 31.639 31.823 0.009 0.000 0.651 82 V HN 0.520 nan 8.190 nan 0.000 0.450 83 I N 0.357 120.940 120.570 0.022 0.000 2.315 83 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 83 I C 1.317 177.429 176.117 -0.008 0.000 1.006 83 I CA 0.027 61.351 61.300 0.039 0.000 1.265 83 I CB 1.203 39.255 38.000 0.088 0.000 1.387 83 I HN 0.052 nan 8.210 nan 0.000 0.475 84 K N 5.038 125.413 120.400 -0.043 0.000 2.009 84 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 84 K C 0.308 176.886 176.600 -0.036 0.000 1.049 84 K CA 1.776 58.038 56.287 -0.042 0.000 0.929 84 K CB 0.168 32.631 32.500 -0.061 0.000 0.714 84 K HN 0.902 nan 8.250 nan 0.000 0.440 85 N N -2.998 115.672 118.700 -0.051 0.000 3.387 85 N HA -0.102 4.638 4.740 -0.000 0.000 0.294 85 N C -0.026 175.426 175.510 -0.097 0.000 1.519 85 N CA -0.398 52.614 53.050 -0.064 0.000 0.875 85 N CB 0.378 38.831 38.487 -0.057 0.000 1.657 85 N HN 0.039 nan 8.380 nan 0.000 0.527 86 E N -1.256 118.833 120.200 -0.186 0.000 2.265 86 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 86 E C -0.102 176.351 176.600 -0.244 0.000 0.996 86 E CA 1.173 57.430 56.400 -0.238 0.000 0.832 86 E CB -0.402 29.090 29.700 -0.346 0.000 0.756 86 E HN 0.570 nan 8.360 nan 0.000 0.491 87 H N 0.389 119.448 119.070 -0.018 0.000 2.529 87 H HA 0.167 4.723 4.556 -0.000 0.000 0.277 87 H C 0.183 175.457 175.328 -0.089 0.000 1.004 87 H CA -0.097 55.931 56.048 -0.033 0.000 1.167 87 H CB -0.014 29.733 29.762 -0.026 0.000 1.445 87 H HN 0.308 nan 8.280 nan 0.000 0.554 88 Q N 1.478 121.233 119.800 -0.076 0.000 2.286 88 Q HA 0.136 4.476 4.340 -0.000 0.000 0.290 88 Q C -0.617 175.148 176.000 -0.392 0.000 1.049 88 Q CA -0.027 55.610 55.803 -0.276 0.000 0.923 88 Q CB 0.686 29.151 28.738 -0.455 0.000 1.183 88 Q HN 0.003 nan 8.270 nan 0.000 0.383 89 V N 5.637 125.340 119.914 -0.352 0.000 2.427 89 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 89 V C -0.664 175.184 176.094 -0.411 0.000 1.034 89 V CA -0.426 61.720 62.300 -0.256 0.000 0.893 89 V CB 0.875 32.653 31.823 -0.075 0.000 0.982 89 V HN 0.614 nan 8.190 nan 0.000 0.452 90 F N 4.055 124.013 119.950 0.015 0.000 2.334 90 F HA 0.463 4.989 4.527 -0.001 0.000 0.367 90 F C 0.740 176.576 175.800 0.061 0.000 1.115 90 F CA -0.620 57.386 58.000 0.010 0.000 1.116 90 F CB 0.722 39.700 39.000 -0.036 0.000 1.230 90 F HN 0.307 nan 8.300 nan 0.000 0.484 91 K N 2.211 122.722 120.400 0.186 0.000 2.174 91 K HA 0.126 4.446 4.320 -0.000 0.000 0.275 91 K C -0.792 175.970 176.600 0.271 0.000 1.015 91 K CA -0.728 55.671 56.287 0.187 0.000 0.933 91 K CB 1.265 33.828 32.500 0.104 0.000 1.025 91 K HN 0.574 nan 8.250 nan 0.000 0.463 92 W N 4.572 125.924 121.300 0.088 0.000 2.316 92 W HA 0.060 4.723 4.660 0.005 0.000 0.311 92 W C 0.380 176.939 176.519 0.067 0.000 1.217 92 W CA -0.836 56.562 57.345 0.088 0.000 1.199 92 W CB 0.527 30.045 29.460 0.096 0.000 1.202 92 W HN 0.687 nan 8.180 nan 0.000 0.528 93 D N 2.651 122.944 120.400 -0.177 0.000 2.363 93 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 93 D C 1.657 177.552 176.300 -0.675 0.000 1.020 93 D CA 0.690 54.504 54.000 -0.310 0.000 0.892 93 D CB -0.341 40.384 40.800 -0.125 0.000 0.900 93 D HN 0.771 nan 8.370 nan 0.000 0.531 94 G N -0.287 107.522 108.800 -1.651 0.000 2.176 94 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 94 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 94 G C 0.189 174.515 174.900 -0.958 0.000 0.979 94 G CA 0.172 44.179 45.100 -1.821 0.000 0.641 94 G HN 0.352 nan 8.290 nan 0.000 0.530 95 K N 0.598 120.692 120.400 -0.510 0.000 2.087 95 K HA 0.550 4.870 4.320 -0.000 0.000 0.255 95 K C -2.512 174.306 176.600 0.363 0.000 0.988 95 K CA -2.341 53.938 56.287 -0.014 0.000 0.915 95 K CB 0.724 33.233 32.500 0.014 0.000 1.043 95 K HN 0.013 nan 8.250 nan 0.000 0.457 96 P HA 0.192 nan 4.420 nan 0.000 0.268 96 P C -0.411 177.077 177.300 0.313 0.000 1.205 96 P CA 0.112 63.403 63.100 0.318 0.000 0.771 96 P CB 0.637 32.443 31.700 0.177 0.000 0.858 97 R N 1.388 122.049 120.500 0.268 0.000 2.912 97 R HA 0.634 4.974 4.340 -0.000 0.000 0.262 97 R C 1.052 177.421 176.300 0.115 0.000 1.057 97 R CA -0.820 55.428 56.100 0.247 0.000 0.981 97 R CB 1.270 31.763 30.300 0.323 0.000 1.201 97 R HN 0.350 nan 8.270 nan 0.000 0.484 98 A N 1.075 123.974 122.820 0.131 0.000 2.066 98 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 98 A C 0.540 177.916 177.584 -0.348 0.000 1.157 98 A CA 1.166 53.174 52.037 -0.047 0.000 0.670 98 A CB 0.014 19.053 19.000 0.066 0.000 0.804 98 A HN 0.471 nan 8.150 nan 0.000 0.453 99 M N -1.445 117.757 119.600 -0.664 0.000 2.263 99 M HA 0.245 4.725 4.480 -0.000 0.000 0.295 99 M C 0.488 176.434 176.300 -0.591 0.000 1.028 99 M CA -0.593 54.175 55.300 -0.886 0.000 0.921 99 M CB 2.378 33.916 32.600 -1.769 0.000 1.601 99 M HN 0.089 nan 8.290 nan 0.000 0.440 100 K N 1.685 121.855 120.400 -0.384 0.000 2.160 100 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 100 K C 1.432 177.864 176.600 -0.279 0.000 1.047 100 K CA 2.068 58.190 56.287 -0.276 0.000 0.930 100 K CB 0.145 32.531 32.500 -0.189 0.000 0.720 100 K HN 0.665 nan 8.250 nan 0.000 0.450 101 Q N -1.171 118.447 119.800 -0.303 0.000 2.291 101 Q HA -0.117 4.223 4.340 -0.000 0.000 0.205 101 Q C 0.775 176.784 176.000 0.016 0.000 0.970 101 Q CA 0.950 56.664 55.803 -0.148 0.000 0.876 101 Q CB 0.008 28.691 28.738 -0.092 0.000 0.935 101 Q HN 0.484 nan 8.270 nan 0.000 0.455 102 W N 0.647 121.853 121.300 -0.157 0.000 3.139 102 W HA 0.112 4.771 4.660 -0.002 0.000 0.260 102 W C 0.133 176.396 176.519 -0.426 0.000 1.312 102 W CA -0.132 57.104 57.345 -0.182 0.000 1.606 102 W CB -0.053 29.348 29.460 -0.098 0.000 1.118 102 W HN 0.064 nan 8.180 nan 0.000 0.675 103 E N 2.511 122.422 120.200 -0.483 0.000 2.110 103 E HA 0.123 4.473 4.350 -0.000 0.000 0.300 103 E C 0.690 176.622 176.600 -1.113 0.000 1.278 103 E CA 0.062 55.605 56.400 -1.429 0.000 1.365 103 E CB -0.117 28.742 29.700 -1.402 0.000 1.283 103 E HN -0.024 nan 8.360 nan 0.000 0.490 104 R N 0.267 120.473 120.500 -0.491 0.000 2.829 104 R HA 0.160 4.500 4.340 -0.000 0.000 0.283 104 R C -1.737 174.661 176.300 0.164 0.000 1.013 104 R CA -0.796 55.312 56.100 0.013 0.000 0.848 104 R CB 0.057 30.354 30.300 -0.004 0.000 1.291 104 R HN -0.117 nan 8.270 nan 0.000 0.496 105 D N 1.165 121.695 120.400 0.217 0.000 2.414 105 D HA 0.442 5.082 4.640 -0.000 0.000 0.242 105 D C -0.055 176.343 176.300 0.164 0.000 1.129 105 D CA 0.265 54.386 54.000 0.200 0.000 0.885 105 D CB 0.647 41.542 40.800 0.158 0.000 1.198 105 D HN 0.314 nan 8.370 nan 0.000 0.437 106 L N 0.936 122.278 121.223 0.199 0.000 2.422 106 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 106 L C 0.749 177.778 176.870 0.265 0.000 0.984 106 L CA -0.874 54.085 54.840 0.198 0.000 0.819 106 L CB 2.232 44.398 42.059 0.177 0.000 1.330 106 L HN 0.396 nan 8.230 nan 0.000 0.410 107 T N -1.471 113.209 114.554 0.210 0.000 2.770 107 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 107 T C 0.912 175.809 174.700 0.330 0.000 0.981 107 T CA -0.552 61.682 62.100 0.223 0.000 0.955 107 T CB 0.928 69.888 68.868 0.154 0.000 1.060 107 T HN 0.464 nan 8.240 nan 0.000 0.531 108 L N 0.238 121.668 121.223 0.343 0.000 2.017 108 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 108 L C 2.882 179.876 176.870 0.205 0.000 1.073 108 L CA 1.788 56.838 54.840 0.350 0.000 0.745 108 L CB -0.939 41.290 42.059 0.282 0.000 0.894 108 L HN 0.798 nan 8.230 nan 0.000 0.432 109 R N -0.773 119.821 120.500 0.157 0.000 2.096 109 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 109 R C 2.150 178.519 176.300 0.115 0.000 1.127 109 R CA 1.290 57.459 56.100 0.116 0.000 0.968 109 R CB -0.714 29.639 30.300 0.088 0.000 0.861 109 R HN 0.583 nan 8.270 nan 0.000 0.440 110 G N -0.208 108.669 108.800 0.128 0.000 2.422 110 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 110 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 110 G C 1.437 176.408 174.900 0.118 0.000 1.146 110 G CA 0.716 45.886 45.100 0.117 0.000 0.769 110 G HN 0.461 nan 8.290 nan 0.000 0.547 111 A N 0.346 123.239 122.820 0.122 0.000 1.968 111 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 111 A C 2.346 180.016 177.584 0.143 0.000 1.169 111 A CA 0.875 52.963 52.037 0.085 0.000 0.638 111 A CB -0.217 18.748 19.000 -0.059 0.000 0.812 111 A HN 0.377 nan 8.150 nan 0.000 0.446 112 I N -0.611 120.049 120.570 0.150 0.000 2.233 112 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 112 I C 2.617 178.759 176.117 0.042 0.000 1.093 112 I CA 0.979 62.305 61.300 0.044 0.000 1.380 112 I CB -0.285 37.738 38.000 0.038 0.000 1.067 112 I HN 0.336 nan 8.210 nan 0.000 0.413 113 Q N 0.310 120.155 119.800 0.075 0.000 2.167 113 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 113 Q C 2.128 178.194 176.000 0.111 0.000 0.970 113 Q CA 1.776 57.629 55.803 0.082 0.000 0.855 113 Q CB -0.231 28.551 28.738 0.073 0.000 0.911 113 Q HN 0.587 nan 8.270 nan 0.000 0.438 114 V N -3.103 116.894 119.914 0.139 0.000 3.596 114 V HA 0.199 4.319 4.120 -0.000 0.000 0.289 114 V C 0.372 176.653 176.094 0.313 0.000 1.336 114 V CA -0.012 62.422 62.300 0.223 0.000 1.137 114 V CB -0.024 31.958 31.823 0.265 0.000 0.966 114 V HN 0.138 nan 8.190 nan 0.000 0.428 115 S N 0.854 116.644 115.700 0.150 0.000 3.628 115 S HA -0.180 4.290 4.470 -0.000 0.000 0.373 115 S C 0.690 175.176 174.600 -0.190 0.000 0.968 115 S CA 0.543 58.782 58.200 0.064 0.000 1.215 115 S CB -1.734 61.584 63.200 0.197 0.000 0.912 115 S HN 1.791 nan 8.310 nan 0.000 0.495 116 A N 1.030 123.591 122.820 -0.431 0.000 2.785 116 A HA 0.496 4.816 4.320 -0.000 0.000 0.294 116 A C 1.432 178.525 177.584 -0.819 0.000 1.597 116 A CA -0.074 51.251 52.037 -1.188 0.000 1.283 116 A CB -0.176 18.471 19.000 -0.587 0.000 1.088 116 A HN 0.589 nan 8.150 nan 0.000 0.568 117 V N 3.961 123.222 119.914 -1.087 0.000 2.250 117 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 117 V C 0.035 176.017 176.094 -0.187 0.000 1.065 117 V CA 2.844 64.894 62.300 -0.417 0.000 1.039 117 V CB -1.334 30.305 31.823 -0.306 0.000 0.647 117 V HN 0.731 nan 8.190 nan 0.000 0.446 118 P HA -0.057 nan 4.420 nan 0.000 0.219 118 P C 1.877 179.133 177.300 -0.072 0.000 1.150 118 P CA 1.148 64.208 63.100 -0.066 0.000 0.814 118 P CB -0.105 31.605 31.700 0.018 0.000 0.787 119 V N -0.662 119.143 119.914 -0.181 0.000 2.287 119 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 119 V C 2.384 178.232 176.094 -0.409 0.000 1.053 119 V CA 1.934 64.034 62.300 -0.333 0.000 1.027 119 V CB -1.523 29.953 31.823 -0.578 0.000 0.646 119 V HN -0.045 nan 8.190 nan 0.000 0.447 120 F N -0.168 119.656 119.950 -0.210 0.000 2.367 120 F HA -0.080 4.447 4.527 0.000 0.000 0.298 120 F C 2.557 178.389 175.800 0.054 0.000 1.094 120 F CA 1.098 59.014 58.000 -0.139 0.000 1.409 120 F CB -0.332 38.566 39.000 -0.171 0.000 1.064 120 F HN 0.140 nan 8.300 nan 0.000 0.528 121 Q N -0.323 119.649 119.800 0.286 0.000 2.084 121 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 121 Q C 2.134 178.240 176.000 0.176 0.000 0.978 121 Q CA 1.731 57.717 55.803 0.304 0.000 0.844 121 Q CB -0.286 28.545 28.738 0.155 0.000 0.898 121 Q HN 0.301 nan 8.270 nan 0.000 0.426 122 Q N 0.938 120.783 119.800 0.074 0.000 2.123 122 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 122 Q C 1.733 177.753 176.000 0.034 0.000 0.966 122 Q CA 1.232 57.066 55.803 0.052 0.000 0.845 122 Q CB -0.147 28.611 28.738 0.032 0.000 0.907 122 Q HN 0.397 nan 8.270 nan 0.000 0.439 123 I N 0.241 120.785 120.570 -0.042 0.000 2.163 123 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 123 I C 2.216 178.360 176.117 0.045 0.000 1.085 123 I CA 1.200 62.471 61.300 -0.049 0.000 1.347 123 I CB -0.569 37.303 38.000 -0.214 0.000 1.044 123 I HN 0.318 nan 8.210 nan 0.000 0.408 124 A N 0.875 123.763 122.820 0.113 0.000 1.883 124 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 124 A C 2.357 180.064 177.584 0.205 0.000 1.186 124 A CA 1.771 53.933 52.037 0.208 0.000 0.624 124 A CB -0.655 18.566 19.000 0.368 0.000 0.822 124 A HN 0.342 nan 8.150 nan 0.000 0.444 125 R N -0.189 120.417 120.500 0.177 0.000 2.083 125 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 125 R C 2.119 178.478 176.300 0.097 0.000 1.137 125 R CA 1.817 57.996 56.100 0.132 0.000 0.951 125 R CB -0.427 29.937 30.300 0.106 0.000 0.851 125 R HN 0.711 nan 8.270 nan 0.000 0.434 126 E N 0.207 120.454 120.200 0.078 0.000 2.106 126 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 126 E C 2.091 178.725 176.600 0.057 0.000 0.984 126 E CA 1.087 57.522 56.400 0.059 0.000 0.806 126 E CB -0.007 29.721 29.700 0.045 0.000 0.750 126 E HN 0.095 nan 8.360 nan 0.000 0.458 127 V N 0.628 120.581 119.914 0.065 0.000 2.255 127 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 127 V C 1.172 177.314 176.094 0.079 0.000 1.051 127 V CA 1.572 63.910 62.300 0.064 0.000 1.018 127 V CB -1.109 30.751 31.823 0.062 0.000 0.641 127 V HN 0.540 nan 8.190 nan 0.000 0.445 128 G N -0.811 108.049 108.800 0.099 0.000 2.719 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 128 G C 0.195 175.140 174.900 0.074 0.000 1.201 128 G CA 0.167 45.316 45.100 0.083 0.000 0.768 128 G HN 0.327 nan 8.290 nan 0.000 0.629 129 E N -0.013 120.219 120.200 0.052 0.000 2.085 129 E HA -0.125 4.224 4.350 -0.000 0.000 0.194 129 E C 2.615 179.208 176.600 -0.012 0.000 0.994 129 E CA 1.931 58.335 56.400 0.006 0.000 0.801 129 E CB -0.060 29.636 29.700 -0.007 0.000 0.743 129 E HN 0.514 nan 8.360 nan 0.000 0.453 130 V N 0.998 120.914 119.914 0.003 0.000 2.261 130 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 130 V C 2.425 178.520 176.094 0.001 0.000 1.047 130 V CA 2.198 64.493 62.300 -0.008 0.000 1.015 130 V CB -0.493 31.328 31.823 -0.004 0.000 0.642 130 V HN 0.276 nan 8.190 nan 0.000 0.446 131 R N -0.968 119.557 120.500 0.043 0.000 2.115 131 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 131 R C 2.200 178.597 176.300 0.163 0.000 1.111 131 R CA 1.704 57.870 56.100 0.110 0.000 0.976 131 R CB -0.381 30.015 30.300 0.160 0.000 0.870 131 R HN 0.416 nan 8.270 nan 0.000 0.445 132 M N 0.775 120.430 119.600 0.092 0.000 2.132 132 M HA -0.144 4.335 4.480 -0.000 0.000 0.263 132 M C 2.167 178.470 176.300 0.005 0.000 1.065 132 M CA 1.718 57.066 55.300 0.080 0.000 1.122 132 M CB -0.119 32.515 32.600 0.056 0.000 1.365 132 M HN -0.104 nan 8.290 nan 0.000 0.411 133 Q N 0.352 120.120 119.800 -0.053 0.000 2.050 133 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 133 Q C 2.092 178.040 176.000 -0.086 0.000 0.980 133 Q CA 2.405 58.157 55.803 -0.084 0.000 0.840 133 Q CB -0.349 28.337 28.738 -0.086 0.000 0.898 133 Q HN 0.593 nan 8.270 nan 0.000 0.424 134 K N -1.170 119.167 120.400 -0.106 0.000 2.044 134 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 134 K C 1.871 178.278 176.600 -0.322 0.000 1.049 134 K CA 1.782 57.940 56.287 -0.216 0.000 0.927 134 K CB -0.325 32.001 32.500 -0.291 0.000 0.713 134 K HN 0.302 nan 8.250 nan 0.000 0.443 135 Y N 0.814 120.957 120.300 -0.261 0.000 2.293 135 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 135 Y C 1.968 177.480 175.900 -0.647 0.000 1.137 135 Y CA 0.983 58.755 58.100 -0.546 0.000 1.202 135 Y CB 0.042 38.129 38.460 -0.622 0.000 0.990 135 Y HN 0.036 nan 8.280 nan 0.000 0.537 136 L N -0.232 120.889 121.223 -0.169 0.000 2.291 136 L HA -0.164 4.176 4.340 -0.000 0.000 0.214 136 L C 2.448 179.357 176.870 0.064 0.000 1.120 136 L CA 1.078 55.917 54.840 -0.001 0.000 0.799 136 L CB -0.386 41.727 42.059 0.089 0.000 0.925 136 L HN 0.169 nan 8.230 nan 0.000 0.446 137 K N 1.049 121.433 120.400 -0.026 0.000 2.025 137 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 137 K C 2.060 178.673 176.600 0.023 0.000 1.049 137 K CA 1.329 57.615 56.287 -0.003 0.000 0.933 137 K CB 0.129 32.599 32.500 -0.050 0.000 0.714 137 K HN 0.184 nan 8.250 nan 0.000 0.438 138 K N -0.293 120.075 120.400 -0.054 0.000 2.097 138 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 138 K C 1.789 178.572 176.600 0.305 0.000 1.049 138 K CA 1.237 57.550 56.287 0.044 0.000 0.933 138 K CB -0.104 32.365 32.500 -0.052 0.000 0.717 138 K HN 0.099 nan 8.250 nan 0.000 0.442 139 F N 1.222 121.274 119.950 0.170 0.000 2.780 139 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 139 F C 0.595 176.546 175.800 0.252 0.000 1.146 139 F CA -0.269 57.893 58.000 0.270 0.000 1.428 139 F CB -0.754 38.457 39.000 0.352 0.000 1.115 139 F HN -0.202 nan 8.300 nan 0.000 0.583 140 S N 0.031 115.931 115.700 0.333 0.000 3.524 140 S HA -0.300 4.170 4.470 -0.000 0.000 0.377 140 S C -0.221 174.510 174.600 0.218 0.000 0.949 140 S CA 0.137 58.466 58.200 0.214 0.000 1.264 140 S CB -2.390 60.898 63.200 0.145 0.000 0.918 140 S HN 0.468 nan 8.310 nan 0.000 0.517 141 Y N 2.207 122.584 120.300 0.128 0.000 2.676 141 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 141 Y C 1.133 177.072 175.900 0.064 0.000 1.057 141 Y CA 0.980 59.122 58.100 0.070 0.000 1.314 141 Y CB -0.144 38.363 38.460 0.078 0.000 1.164 141 Y HN 0.745 nan 8.280 nan 0.000 0.509 142 G N 4.388 113.098 108.800 -0.149 0.000 2.564 142 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.273 142 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.273 142 G C 0.780 175.695 174.900 0.024 0.000 1.242 142 G CA 0.422 45.469 45.100 -0.088 0.000 0.951 142 G HN 0.872 nan 8.290 nan 0.000 0.564 143 N N 1.010 119.736 118.700 0.044 0.000 2.571 143 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 143 N C 1.228 176.772 175.510 0.057 0.000 1.154 143 N CA 1.569 54.645 53.050 0.043 0.000 0.907 143 N CB -0.275 38.231 38.487 0.032 0.000 0.977 143 N HN 1.058 nan 8.380 nan 0.000 0.449 144 Q N -1.548 118.313 119.800 0.103 0.000 2.461 144 Q HA -0.226 4.114 4.340 -0.000 0.000 0.264 144 Q C -0.928 175.080 176.000 0.013 0.000 1.085 144 Q CA 0.772 56.627 55.803 0.087 0.000 1.006 144 Q CB -1.984 26.791 28.738 0.062 0.000 1.437 144 Q HN 0.462 nan 8.270 nan 0.000 0.514 145 N N 1.296 120.006 118.700 0.018 0.000 2.527 145 N HA 0.262 5.002 4.740 -0.000 0.000 0.236 145 N C 0.105 175.575 175.510 -0.067 0.000 0.999 145 N CA -0.468 52.569 53.050 -0.022 0.000 0.935 145 N CB 0.530 39.023 38.487 0.010 0.000 1.132 145 N HN 0.441 nan 8.380 nan 0.000 0.511 146 I N 0.688 121.128 120.570 -0.217 0.000 3.874 146 I HA 0.295 4.465 4.170 -0.000 0.000 0.331 146 I C 0.271 176.265 176.117 -0.205 0.000 1.489 146 I CA -0.625 60.383 61.300 -0.487 0.000 1.187 146 I CB -0.286 37.011 38.000 -1.172 0.000 1.150 146 I HN 0.206 nan 8.210 nan 0.000 0.412 147 S N 0.393 116.056 115.700 -0.061 0.000 2.614 147 S HA 0.652 5.122 4.470 -0.000 0.000 0.265 147 S C 1.082 175.714 174.600 0.054 0.000 1.303 147 S CA 0.271 58.467 58.200 -0.008 0.000 1.000 147 S CB 1.241 64.436 63.200 -0.008 0.000 0.935 147 S HN 0.907 nan 8.310 nan 0.000 0.551 148 G N -0.609 108.219 108.800 0.047 0.000 2.175 148 G HA2 0.410 4.370 3.960 -0.000 0.000 0.182 148 G HA3 0.410 4.370 3.960 -0.000 0.000 0.182 148 G C 0.750 175.679 174.900 0.049 0.000 1.003 148 G CA -0.067 45.060 45.100 0.044 0.000 0.666 148 G HN 2.470 nan 8.290 nan 0.000 0.506 149 G N -1.266 107.582 108.800 0.079 0.000 3.055 149 G HA2 0.191 4.151 3.960 -0.000 0.000 0.686 149 G HA3 0.191 4.151 3.960 -0.000 0.000 0.686 149 G C 0.474 175.503 174.900 0.215 0.000 1.087 149 G CA -0.049 45.106 45.100 0.092 0.000 0.779 149 G HN 1.382 nan 8.290 nan 0.000 0.599 150 I N 0.851 121.560 120.570 0.232 0.000 2.567 150 I HA -0.008 4.162 4.170 -0.000 0.000 0.257 150 I C 1.954 178.354 176.117 0.472 0.000 1.184 150 I CA 2.332 63.871 61.300 0.398 0.000 1.451 150 I CB 0.030 38.178 38.000 0.247 0.000 1.089 150 I HN 0.640 nan 8.210 nan 0.000 0.441 151 D N -0.530 119.985 120.400 0.192 0.000 2.402 151 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 151 D C 1.048 177.074 176.300 -0.456 0.000 1.128 151 D CA 0.089 54.125 54.000 0.061 0.000 0.833 151 D CB -0.335 40.509 40.800 0.073 0.000 0.971 151 D HN 0.568 nan 8.370 nan 0.000 0.503 152 K N -0.032 120.054 120.400 -0.522 0.000 2.603 152 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 152 K C 0.747 176.945 176.600 -0.671 0.000 1.279 152 K CA -0.437 55.361 56.287 -0.815 0.000 1.056 152 K CB -0.976 31.276 32.500 -0.414 0.000 1.062 152 K HN 0.042 nan 8.250 nan 0.000 0.606 153 F N 1.276 121.032 119.950 -0.324 0.000 2.202 153 F HA -0.031 4.496 4.527 -0.000 0.000 0.301 153 F C 1.681 177.403 175.800 -0.130 0.000 1.082 153 F CA 0.772 58.689 58.000 -0.139 0.000 1.313 153 F CB -0.844 38.148 39.000 -0.014 0.000 1.024 153 F HN 0.234 nan 8.300 nan 0.000 0.495 154 W N 0.303 121.191 121.300 -0.688 0.000 3.256 154 W HA 0.396 5.056 4.660 -0.000 0.000 0.269 154 W C 0.771 177.166 176.519 -0.205 0.000 1.310 154 W CA -0.026 57.029 57.345 -0.484 0.000 1.673 154 W CB -0.641 28.239 29.460 -0.967 0.000 1.115 154 W HN 0.066 nan 8.180 nan 0.000 0.686 155 L N 0.852 121.693 121.223 -0.637 0.000 2.445 155 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 155 L C 2.039 178.770 176.870 -0.232 0.000 1.053 155 L CA 1.171 55.744 54.840 -0.445 0.000 0.841 155 L CB -0.037 41.633 42.059 -0.647 0.000 1.074 155 L HN 0.165 nan 8.230 nan 0.000 0.479 156 E N -0.788 119.275 120.200 -0.228 0.000 2.794 156 E HA 0.206 4.556 4.350 -0.000 0.000 0.203 156 E C 0.612 177.172 176.600 -0.066 0.000 0.953 156 E CA 0.064 56.394 56.400 -0.117 0.000 1.284 156 E CB 0.263 29.889 29.700 -0.123 0.000 1.077 156 E HN 0.130 nan 8.360 nan 0.000 0.508 157 G N 0.801 109.569 108.800 -0.053 0.000 2.773 157 G HA2 0.110 4.070 3.960 -0.000 0.000 0.186 157 G HA3 0.110 4.070 3.960 -0.000 0.000 0.186 157 G C 0.566 175.498 174.900 0.053 0.000 1.411 157 G CA -0.146 44.964 45.100 0.017 0.000 1.054 157 G HN -0.017 nan 8.290 nan 0.000 0.579 158 Q N -1.011 118.837 119.800 0.080 0.000 2.392 158 Q HA 0.194 4.534 4.340 -0.000 0.000 0.203 158 Q C 0.599 176.656 176.000 0.094 0.000 0.917 158 Q CA -0.445 55.398 55.803 0.067 0.000 0.939 158 Q CB -0.015 28.749 28.738 0.042 0.000 1.063 158 Q HN 0.253 nan 8.270 nan 0.000 0.516 159 L N 2.437 123.751 121.223 0.153 0.000 2.455 159 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 159 L C -0.376 176.602 176.870 0.179 0.000 1.174 159 L CA 0.771 55.724 54.840 0.189 0.000 0.869 159 L CB 0.273 42.512 42.059 0.299 0.000 1.130 159 L HN -0.069 nan 8.230 nan 0.000 0.474 160 R N 6.163 126.757 120.500 0.156 0.000 2.698 160 R HA 0.638 4.978 4.340 -0.000 0.000 0.275 160 R C -1.313 175.054 176.300 0.112 0.000 1.001 160 R CA -0.748 55.439 56.100 0.146 0.000 0.896 160 R CB 1.985 32.323 30.300 0.063 0.000 1.218 160 R HN 0.785 nan 8.270 nan 0.000 0.462 161 I N 0.031 120.691 120.570 0.150 0.000 2.913 161 I HA 0.362 4.532 4.170 -0.000 0.000 0.302 161 I C -0.492 175.787 176.117 0.269 0.000 1.246 161 I CA -0.414 60.910 61.300 0.040 0.000 1.010 161 I CB 2.478 40.307 38.000 -0.285 0.000 1.259 161 I HN 0.819 nan 8.210 nan 0.000 0.434 162 S N 4.665 120.482 115.700 0.196 0.000 2.687 162 S HA 0.647 5.117 4.470 -0.000 0.000 0.283 162 S C 0.968 175.818 174.600 0.416 0.000 1.170 162 S CA -0.010 58.382 58.200 0.319 0.000 1.008 162 S CB 1.727 65.019 63.200 0.154 0.000 1.026 162 S HN 0.874 nan 8.310 nan 0.000 0.541 163 A N 1.108 124.208 122.820 0.466 0.000 1.908 163 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 163 A C 2.131 179.857 177.584 0.237 0.000 1.181 163 A CA 1.784 54.083 52.037 0.438 0.000 0.627 163 A CB -1.463 17.748 19.000 0.351 0.000 0.818 163 A HN 0.823 nan 8.150 nan 0.000 0.445 164 V N 1.135 121.145 119.914 0.161 0.000 2.332 164 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 164 V C 2.534 178.664 176.094 0.059 0.000 1.055 164 V CA 2.277 64.633 62.300 0.093 0.000 1.038 164 V CB -0.977 30.886 31.823 0.066 0.000 0.651 164 V HN 0.702 nan 8.190 nan 0.000 0.450 165 N N -0.330 118.401 118.700 0.051 0.000 2.188 165 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 165 N C 1.935 177.441 175.510 -0.007 0.000 1.018 165 N CA 1.313 54.360 53.050 -0.004 0.000 0.858 165 N CB -0.130 38.319 38.487 -0.063 0.000 0.989 165 N HN 0.518 nan 8.380 nan 0.000 0.426 166 Q N 0.057 119.865 119.800 0.014 0.000 2.084 166 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 166 Q C 2.113 178.160 176.000 0.079 0.000 0.978 166 Q CA 0.993 56.814 55.803 0.030 0.000 0.844 166 Q CB -0.361 28.391 28.738 0.023 0.000 0.898 166 Q HN 0.237 nan 8.270 nan 0.000 0.426 167 V N 1.632 121.578 119.914 0.053 0.000 2.358 167 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 167 V C 2.067 178.071 176.094 -0.150 0.000 1.047 167 V CA 1.773 64.067 62.300 -0.010 0.000 1.035 167 V CB -0.429 31.412 31.823 0.030 0.000 0.658 167 V HN 0.384 nan 8.190 nan 0.000 0.452 168 E N -0.574 119.569 120.200 -0.095 0.000 2.058 168 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 168 E C 2.077 178.601 176.600 -0.128 0.000 0.997 168 E CA 1.738 58.057 56.400 -0.134 0.000 0.801 168 E CB -0.323 29.345 29.700 -0.054 0.000 0.746 168 E HN 0.597 nan 8.360 nan 0.000 0.450 169 F N 1.764 121.620 119.950 -0.156 0.000 2.065 169 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 169 F C 1.992 177.677 175.800 -0.193 0.000 1.112 169 F CA 1.513 59.429 58.000 -0.141 0.000 1.212 169 F CB -0.240 38.727 39.000 -0.056 0.000 0.975 169 F HN -0.090 nan 8.300 nan 0.000 0.476 170 L N 0.010 121.102 121.223 -0.217 0.000 2.083 170 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 170 L C 2.526 179.070 176.870 -0.543 0.000 1.083 170 L CA 1.856 56.522 54.840 -0.289 0.000 0.752 170 L CB -0.932 41.164 42.059 0.063 0.000 0.899 170 L HN 0.292 nan 8.230 nan 0.000 0.433 171 E N 0.228 120.008 120.200 -0.699 0.000 2.058 171 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 171 E C 2.190 178.463 176.600 -0.546 0.000 0.997 171 E CA 1.710 57.530 56.400 -0.967 0.000 0.801 171 E CB 0.104 29.123 29.700 -1.134 0.000 0.746 171 E HN 0.391 nan 8.360 nan 0.000 0.450 172 S N 0.882 116.296 115.700 -0.477 0.000 2.368 172 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 172 S C 1.878 176.210 174.600 -0.447 0.000 1.030 172 S CA 1.150 59.115 58.200 -0.392 0.000 0.999 172 S CB -0.395 62.602 63.200 -0.338 0.000 0.844 172 S HN 0.309 nan 8.310 nan 0.000 0.459 173 L N 0.992 121.854 121.223 -0.601 0.000 2.046 173 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 173 L C 2.076 178.677 176.870 -0.447 0.000 1.077 173 L CA 1.778 56.293 54.840 -0.541 0.000 0.747 173 L CB -1.000 40.697 42.059 -0.602 0.000 0.896 173 L HN 0.378 nan 8.230 nan 0.000 0.432 174 Y N -0.010 119.843 120.300 -0.745 0.000 2.207 174 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 174 Y C 1.885 177.533 175.900 -0.419 0.000 1.156 174 Y CA 1.967 59.594 58.100 -0.789 0.000 1.182 174 Y CB -0.312 37.529 38.460 -1.031 0.000 0.979 174 Y HN 0.243 nan 8.280 nan 0.000 0.521 175 L N 0.645 121.605 121.223 -0.437 0.000 2.591 175 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 175 L C 0.265 176.952 176.870 -0.304 0.000 1.133 175 L CA 0.456 55.056 54.840 -0.400 0.000 0.880 175 L CB -0.437 41.470 42.059 -0.253 0.000 1.033 175 L HN 0.232 nan 8.230 nan 0.000 0.450 176 N N 0.518 119.044 118.700 -0.291 0.000 2.747 176 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 176 N C 0.543 175.950 175.510 -0.173 0.000 1.107 176 N CA 0.925 53.847 53.050 -0.213 0.000 0.707 176 N CB -1.114 37.269 38.487 -0.174 0.000 1.054 176 N HN 0.450 nan 8.380 nan 0.000 0.555 177 K N -0.016 120.267 120.400 -0.196 0.000 2.358 177 K HA 0.263 4.583 4.320 -0.000 0.000 0.197 177 K C 0.890 177.419 176.600 -0.119 0.000 1.025 177 K CA -0.042 56.159 56.287 -0.144 0.000 1.104 177 K CB 0.554 32.964 32.500 -0.149 0.000 0.855 177 K HN 0.197 nan 8.250 nan 0.000 0.531 178 L N 1.288 122.411 121.223 -0.166 0.000 2.473 178 L HA 0.014 4.354 4.340 -0.000 0.000 0.268 178 L C 0.373 177.280 176.870 0.062 0.000 1.215 178 L CA -0.004 54.774 54.840 -0.105 0.000 0.823 178 L CB 0.715 42.584 42.059 -0.316 0.000 1.099 178 L HN 0.008 nan 8.230 nan 0.000 0.483 179 S N 1.873 117.717 115.700 0.240 0.000 4.139 179 S HA 0.499 4.969 4.470 -0.000 0.000 0.215 179 S C 0.048 174.841 174.600 0.322 0.000 1.390 179 S CA -0.399 57.940 58.200 0.232 0.000 0.885 179 S CB -0.346 62.973 63.200 0.199 0.000 1.560 179 S HN 0.633 nan 8.310 nan 0.000 0.449 180 A N 1.700 124.648 122.820 0.213 0.000 2.588 180 A HA 0.815 5.135 4.320 -0.000 0.000 0.290 180 A C 0.006 177.642 177.584 0.087 0.000 1.136 180 A CA -0.911 51.243 52.037 0.195 0.000 0.681 180 A CB 0.506 19.633 19.000 0.211 0.000 1.282 180 A HN 0.569 nan 8.150 nan 0.000 0.421 181 S N 0.004 115.741 115.700 0.061 0.000 2.585 181 S HA 0.222 4.692 4.470 -0.000 0.000 0.273 181 S C 0.949 175.549 174.600 0.000 0.000 1.339 181 S CA 0.503 58.719 58.200 0.026 0.000 1.028 181 S CB 1.004 64.217 63.200 0.021 0.000 0.906 181 S HN 0.938 nan 8.310 nan 0.000 0.528 182 K N 1.611 122.001 120.400 -0.016 0.000 2.063 182 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 182 K C 1.862 178.444 176.600 -0.030 0.000 1.048 182 K CA 2.003 58.268 56.287 -0.037 0.000 0.928 182 K CB -0.292 32.181 32.500 -0.044 0.000 0.713 182 K HN 0.838 nan 8.250 nan 0.000 0.442 183 E N 0.239 120.428 120.200 -0.018 0.000 2.058 183 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 183 E C 1.871 178.461 176.600 -0.015 0.000 0.997 183 E CA 1.274 57.665 56.400 -0.016 0.000 0.801 183 E CB -0.159 29.533 29.700 -0.013 0.000 0.746 183 E HN 0.361 nan 8.360 nan 0.000 0.450 184 N N 0.967 119.661 118.700 -0.010 0.000 2.244 184 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 184 N C 1.774 177.278 175.510 -0.011 0.000 1.016 184 N CA 0.948 53.994 53.050 -0.008 0.000 0.866 184 N CB -0.123 38.364 38.487 0.001 0.000 0.980 184 N HN 0.297 nan 8.380 nan 0.000 0.430 185 Q N 0.340 120.124 119.800 -0.027 0.000 2.084 185 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 185 Q C 2.122 178.111 176.000 -0.018 0.000 0.978 185 Q CA 0.868 56.641 55.803 -0.050 0.000 0.844 185 Q CB -0.097 28.582 28.738 -0.098 0.000 0.898 185 Q HN 0.338 nan 8.270 nan 0.000 0.426 186 L N 0.055 121.270 121.223 -0.013 0.000 2.093 186 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 186 L C 2.227 179.120 176.870 0.038 0.000 1.085 186 L CA 0.786 55.635 54.840 0.015 0.000 0.755 186 L CB -0.252 41.808 42.059 0.002 0.000 0.904 186 L HN 0.232 nan 8.230 nan 0.000 0.435 187 I N -0.982 119.598 120.570 0.016 0.000 2.179 187 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 187 I C 2.324 178.467 176.117 0.043 0.000 1.088 187 I CA 1.147 62.455 61.300 0.014 0.000 1.357 187 I CB -0.192 37.801 38.000 -0.012 0.000 1.051 187 I HN -0.007 nan 8.210 nan 0.000 0.409 188 V N 0.501 120.442 119.914 0.046 0.000 2.548 188 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 188 V C 2.355 178.515 176.094 0.110 0.000 1.055 188 V CA 1.550 63.889 62.300 0.065 0.000 1.065 188 V CB -0.683 31.165 31.823 0.042 0.000 0.681 188 V HN 0.364 nan 8.190 nan 0.000 0.462 189 K N 0.039 120.525 120.400 0.144 0.000 2.026 189 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 189 K C 2.248 179.021 176.600 0.288 0.000 1.048 189 K CA 1.847 58.297 56.287 0.272 0.000 0.929 189 K CB -0.183 32.480 32.500 0.273 0.000 0.713 189 K HN 0.500 nan 8.250 nan 0.000 0.439 190 E N 0.531 120.838 120.200 0.178 0.000 2.110 190 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 190 E C 1.840 178.470 176.600 0.051 0.000 0.988 190 E CA 0.926 57.390 56.400 0.106 0.000 0.804 190 E CB -0.030 29.715 29.700 0.075 0.000 0.745 190 E HN 0.327 nan 8.360 nan 0.000 0.458 191 A N 0.493 123.353 122.820 0.066 0.000 2.076 191 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 191 A C 1.958 179.558 177.584 0.028 0.000 1.160 191 A CA 0.944 53.013 52.037 0.054 0.000 0.653 191 A CB -0.329 18.715 19.000 0.073 0.000 0.801 191 A HN 0.289 nan 8.150 nan 0.000 0.455 192 L N -0.388 120.851 121.223 0.026 0.000 2.567 192 L HA 0.094 4.434 4.340 -0.000 0.000 0.225 192 L C 0.134 176.901 176.870 -0.171 0.000 1.119 192 L CA -0.387 54.436 54.840 -0.028 0.000 0.871 192 L CB 0.222 42.281 42.059 -0.002 0.000 1.036 192 L HN 0.047 nan 8.230 nan 0.000 0.459 193 V N 0.913 120.665 119.914 -0.270 0.000 2.599 193 V HA -0.063 4.057 4.120 -0.000 0.000 0.300 193 V C 1.407 177.379 176.094 -0.203 0.000 1.034 193 V CA 1.242 63.273 62.300 -0.448 0.000 1.115 193 V CB 0.932 32.529 31.823 -0.376 0.000 0.934 193 V HN 0.487 nan 8.190 nan 0.000 0.485 194 T N 0.524 114.977 114.554 -0.168 0.000 2.975 194 T HA 0.310 4.660 4.350 -0.000 0.000 0.261 194 T C 0.217 174.910 174.700 -0.012 0.000 0.984 194 T CA -0.151 61.928 62.100 -0.035 0.000 0.911 194 T CB 0.384 69.293 68.868 0.069 0.000 1.127 194 T HN 0.616 nan 8.240 nan 0.000 0.514 195 E N 0.250 120.421 120.200 -0.049 0.000 2.311 195 E HA 0.613 4.963 4.350 -0.000 0.000 0.281 195 E C -1.990 174.605 176.600 -0.008 0.000 0.905 195 E CA -0.740 55.668 56.400 0.013 0.000 0.778 195 E CB 2.004 31.761 29.700 0.094 0.000 1.240 195 E HN 0.349 nan 8.360 nan 0.000 0.410 196 A N 2.786 125.621 122.820 0.025 0.000 2.353 196 A HA 0.873 5.193 4.320 -0.000 0.000 0.299 196 A C -1.111 176.517 177.584 0.074 0.000 1.089 196 A CA -0.043 52.011 52.037 0.028 0.000 0.736 196 A CB 1.452 20.450 19.000 -0.004 0.000 1.195 196 A HN 0.569 nan 8.150 nan 0.000 0.447 197 A N 3.132 126.020 122.820 0.113 0.000 2.485 197 A HA 0.902 5.222 4.320 -0.000 0.000 0.292 197 A C -2.297 175.346 177.584 0.099 0.000 1.147 197 A CA -1.690 50.412 52.037 0.108 0.000 0.750 197 A CB 0.659 19.744 19.000 0.141 0.000 1.331 197 A HN 0.421 nan 8.150 nan 0.000 0.419 198 P HA -0.115 nan 4.420 nan 0.000 0.218 198 P C 0.358 177.710 177.300 0.086 0.000 1.148 198 P CA 1.711 64.852 63.100 0.067 0.000 0.822 198 P CB 0.307 32.036 31.700 0.049 0.000 0.784 199 E N -2.225 118.044 120.200 0.116 0.000 3.105 199 E HA 0.171 4.521 4.350 -0.000 0.000 0.198 199 E C -0.919 175.825 176.600 0.239 0.000 0.976 199 E CA -0.874 55.609 56.400 0.139 0.000 1.219 199 E CB -0.693 29.072 29.700 0.108 0.000 1.081 199 E HN 0.242 nan 8.360 nan 0.000 0.464 200 Y N 0.321 120.650 120.300 0.047 0.000 2.282 200 Y HA 0.477 5.027 4.550 -0.000 0.000 0.317 200 Y C -2.359 173.567 175.900 0.042 0.000 1.236 200 Y CA -1.139 56.991 58.100 0.050 0.000 1.134 200 Y CB 1.130 39.609 38.460 0.031 0.000 1.267 200 Y HN 0.119 nan 8.280 nan 0.000 0.410 201 L N 6.903 127.991 121.223 -0.225 0.000 2.409 201 L HA 0.859 5.199 4.340 -0.000 0.000 0.272 201 L C -1.818 174.868 176.870 -0.306 0.000 0.980 201 L CA -0.731 54.009 54.840 -0.166 0.000 0.826 201 L CB 1.964 44.015 42.059 -0.013 0.000 1.268 201 L HN 0.403 nan 8.230 nan 0.000 0.407 202 V N 4.562 124.296 119.914 -0.301 0.000 2.495 202 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 202 V C -0.504 175.352 176.094 -0.398 0.000 1.031 202 V CA -0.599 61.528 62.300 -0.289 0.000 0.871 202 V CB 1.549 33.291 31.823 -0.134 0.000 0.988 202 V HN 0.671 nan 8.190 nan 0.000 0.432 203 H N 3.065 121.733 119.070 -0.671 0.000 2.466 203 H HA 0.733 5.289 4.556 -0.000 0.000 0.338 203 H C -0.253 174.690 175.328 -0.642 0.000 1.091 203 H CA -0.254 55.310 56.048 -0.807 0.000 1.207 203 H CB 2.189 30.920 29.762 -1.720 0.000 1.466 203 H HN 0.784 nan 8.280 nan 0.000 0.493 204 S N 2.613 118.170 115.700 -0.237 0.000 2.567 204 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 204 S C -1.283 173.348 174.600 0.052 0.000 1.152 204 S CA -1.130 56.984 58.200 -0.144 0.000 0.835 204 S CB 3.156 66.395 63.200 0.065 0.000 1.115 204 S HN 0.516 nan 8.310 nan 0.000 0.459 205 K N 1.258 121.726 120.400 0.113 0.000 2.553 205 K HA 0.606 4.926 4.320 -0.000 0.000 0.250 205 K C -0.449 176.395 176.600 0.408 0.000 0.953 205 K CA -0.062 56.351 56.287 0.210 0.000 0.800 205 K CB 1.836 34.383 32.500 0.078 0.000 1.243 205 K HN 1.001 nan 8.250 nan 0.000 0.435 206 T N -0.092 114.720 114.554 0.431 0.000 2.874 206 T HA 0.822 5.172 4.350 -0.000 0.000 0.281 206 T C 0.379 175.299 174.700 0.368 0.000 0.994 206 T CA -0.544 61.833 62.100 0.461 0.000 1.015 206 T CB 1.515 70.566 68.868 0.305 0.000 1.028 206 T HN 0.596 nan 8.240 nan 0.000 0.523 207 G N -0.007 109.074 108.800 0.468 0.000 2.706 207 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 207 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 207 G C -2.099 173.156 174.900 0.591 0.000 1.403 207 G CA -0.792 44.596 45.100 0.480 0.000 0.954 207 G HN 0.746 nan 8.290 nan 0.000 0.500 208 F N 1.991 122.129 119.950 0.314 0.000 2.839 208 F HA 0.443 4.970 4.527 -0.000 0.000 0.344 208 F C 0.830 176.755 175.800 0.207 0.000 1.242 208 F CA -1.068 57.077 58.000 0.240 0.000 1.091 208 F CB 1.795 40.902 39.000 0.177 0.000 1.374 208 F HN 0.516 nan 8.300 nan 0.000 0.553 209 S N 3.104 118.759 115.700 -0.076 0.000 2.527 209 S HA 0.603 5.073 4.470 -0.000 0.000 0.222 209 S C 0.861 175.154 174.600 -0.511 0.000 0.985 209 S CA 0.414 58.502 58.200 -0.187 0.000 0.921 209 S CB -0.410 62.794 63.200 0.005 0.000 0.772 209 S HN 1.970 nan 8.310 nan 0.000 0.529 210 G N 0.291 108.377 108.800 -1.189 0.000 2.371 210 G HA2 0.015 3.975 3.960 -0.000 0.000 0.663 210 G HA3 0.015 3.975 3.960 -0.000 0.000 0.663 210 G C 0.079 174.779 174.900 -0.334 0.000 1.311 210 G CA -0.260 44.290 45.100 -0.916 0.000 0.985 210 G HN 1.054 nan 8.290 nan 0.000 0.566 211 V N -0.987 118.906 119.914 -0.035 0.000 3.649 211 V HA 0.558 4.678 4.120 -0.000 0.000 0.275 211 V C 2.147 178.274 176.094 0.055 0.000 1.281 211 V CA 1.459 63.831 62.300 0.120 0.000 1.143 211 V CB -0.655 31.264 31.823 0.160 0.000 0.892 211 V HN 2.876 nan 8.190 nan 0.000 0.441 212 G N 1.899 110.703 108.800 0.007 0.000 2.652 212 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.318 212 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.318 212 G C 0.330 175.243 174.900 0.021 0.000 1.295 212 G CA 1.668 46.775 45.100 0.011 0.000 0.999 212 G HN 1.624 nan 8.290 nan 0.000 0.548 213 T N -3.522 111.048 114.554 0.025 0.000 2.907 213 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 213 T C 0.935 175.653 174.700 0.030 0.000 1.066 213 T CA 0.502 62.617 62.100 0.025 0.000 1.012 213 T CB 2.262 71.141 68.868 0.020 0.000 1.184 213 T HN 0.560 nan 8.240 nan 0.000 0.522 214 E N 0.454 120.670 120.200 0.027 0.000 2.130 214 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 214 E C 2.030 178.645 176.600 0.026 0.000 0.998 214 E CA 1.414 57.830 56.400 0.027 0.000 0.806 214 E CB -0.154 29.560 29.700 0.023 0.000 0.738 214 E HN 0.620 nan 8.360 nan 0.000 0.459 215 S N 0.451 116.166 115.700 0.024 0.000 2.387 215 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 215 S C 0.402 175.019 174.600 0.028 0.000 1.026 215 S CA 0.641 58.855 58.200 0.023 0.000 0.972 215 S CB 0.123 63.334 63.200 0.019 0.000 0.814 215 S HN 0.159 nan 8.310 nan 0.000 0.477 216 N N 1.305 120.023 118.700 0.030 0.000 2.804 216 N HA 0.353 5.093 4.740 -0.000 0.000 0.251 216 N C -2.993 172.542 175.510 0.041 0.000 1.250 216 N CA -1.444 51.628 53.050 0.037 0.000 0.820 216 N CB 1.400 39.906 38.487 0.032 0.000 1.156 216 N HN 0.233 nan 8.380 nan 0.000 0.512 217 P HA 0.170 nan 4.420 nan 0.000 0.273 217 P C 0.714 178.048 177.300 0.056 0.000 1.250 217 P CA -0.091 63.039 63.100 0.051 0.000 0.793 217 P CB 0.888 32.616 31.700 0.046 0.000 1.011 218 G N -0.634 108.205 108.800 0.064 0.000 2.553 218 G HA2 0.428 4.388 3.960 -0.000 0.000 0.278 218 G HA3 0.428 4.388 3.960 -0.000 0.000 0.278 218 G C -0.898 174.042 174.900 0.066 0.000 1.349 218 G CA -0.381 44.755 45.100 0.061 0.000 1.037 218 G HN 0.494 nan 8.290 nan 0.000 0.508 219 V N -0.936 119.028 119.914 0.082 0.000 2.789 219 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 219 V C -0.272 175.915 176.094 0.155 0.000 1.073 219 V CA -0.184 62.110 62.300 -0.010 0.000 0.921 219 V CB 1.621 33.374 31.823 -0.116 0.000 1.009 219 V HN 1.325 nan 8.190 nan 0.000 0.426 220 A N 5.093 127.957 122.820 0.073 0.000 2.380 220 A HA 0.967 5.287 4.320 -0.000 0.000 0.315 220 A C -1.756 175.935 177.584 0.179 0.000 1.101 220 A CA -0.601 51.600 52.037 0.273 0.000 0.771 220 A CB 1.324 20.477 19.000 0.256 0.000 1.287 220 A HN 0.909 nan 8.150 nan 0.000 0.436 221 W N -0.671 120.843 121.300 0.356 0.000 3.031 221 W HA 0.653 5.313 4.660 -0.000 0.000 0.337 221 W C -1.247 175.616 176.519 0.574 0.000 1.187 221 W CA 0.015 57.623 57.345 0.439 0.000 1.166 221 W CB 1.734 31.405 29.460 0.351 0.000 1.437 221 W HN 0.728 nan 8.180 nan 0.000 0.551 222 W N 3.506 125.248 121.300 0.737 0.000 3.042 222 W HA 0.635 5.295 4.660 -0.000 0.000 0.337 222 W C -1.606 175.331 176.519 0.695 0.000 1.086 222 W CA -1.537 56.153 57.345 0.575 0.000 1.236 222 W CB 1.075 30.776 29.460 0.400 0.000 1.381 222 W HN 0.338 nan 8.180 nan 0.000 0.472 223 V N 4.108 124.161 119.914 0.231 0.000 3.007 223 V HA 1.086 5.206 4.120 -0.000 0.000 0.311 223 V C -0.145 175.526 176.094 -0.705 0.000 1.120 223 V CA -0.128 62.097 62.300 -0.124 0.000 0.980 223 V CB 1.235 33.083 31.823 0.042 0.000 1.033 223 V HN 1.320 nan 8.190 nan 0.000 0.429 224 G N 1.596 109.618 108.800 -1.296 0.000 2.404 224 G HA2 0.501 4.461 3.960 -0.000 0.000 0.253 224 G HA3 0.501 4.461 3.960 -0.000 0.000 0.253 224 G C -1.825 172.552 174.900 -0.871 0.000 1.253 224 G CA 0.044 44.561 45.100 -0.972 0.000 0.917 224 G HN 2.279 nan 8.290 nan 0.000 0.480 225 W N -1.009 119.948 121.300 -0.571 0.000 3.137 225 W HA 0.760 5.420 4.660 -0.000 0.000 0.324 225 W C -1.566 174.869 176.519 -0.139 0.000 1.253 225 W CA -1.369 55.752 57.345 -0.373 0.000 1.183 225 W CB 1.295 30.417 29.460 -0.564 0.000 1.424 225 W HN 0.561 nan 8.180 nan 0.000 0.566 226 V N 2.276 122.232 119.914 0.070 0.000 2.487 226 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 226 V C -0.586 175.509 176.094 0.000 0.000 1.028 226 V CA -0.932 61.343 62.300 -0.041 0.000 0.860 226 V CB 1.486 33.298 31.823 -0.019 0.000 0.991 226 V HN 0.617 nan 8.190 nan 0.000 0.427 227 E N 3.840 124.009 120.200 -0.050 0.000 2.133 227 E HA 0.489 4.839 4.350 -0.000 0.000 0.274 227 E C -0.623 175.988 176.600 0.020 0.000 0.930 227 E CA -0.547 55.864 56.400 0.018 0.000 0.770 227 E CB 1.942 31.710 29.700 0.113 0.000 1.104 227 E HN 0.487 nan 8.360 nan 0.000 0.403 228 K N 4.028 124.505 120.400 0.130 0.000 2.507 228 K HA 0.168 4.488 4.320 -0.000 0.000 0.252 228 K C -0.376 176.330 176.600 0.177 0.000 0.943 228 K CA -0.162 56.258 56.287 0.222 0.000 0.808 228 K CB 0.993 33.703 32.500 0.350 0.000 1.142 228 K HN 0.645 nan 8.250 nan 0.000 0.426 229 E N 0.063 120.354 120.200 0.152 0.000 3.304 229 E HA -0.337 4.013 4.350 -0.000 0.000 0.365 229 E C 0.100 176.753 176.600 0.088 0.000 1.512 229 E CA 2.537 59.003 56.400 0.110 0.000 1.642 229 E CB -0.901 28.861 29.700 0.104 0.000 1.738 229 E HN 0.806 nan 8.360 nan 0.000 0.483 230 T N -1.082 113.514 114.554 0.070 0.000 3.186 230 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 230 T C 0.013 174.724 174.700 0.019 0.000 1.029 230 T CA 0.340 62.469 62.100 0.049 0.000 0.916 230 T CB 0.389 69.281 68.868 0.040 0.000 1.041 230 T HN 0.225 nan 8.240 nan 0.000 0.562 231 E N 0.649 120.853 120.200 0.007 0.000 2.232 231 E HA 0.657 5.007 4.350 -0.000 0.000 0.264 231 E C -1.316 175.155 176.600 -0.214 0.000 0.973 231 E CA -1.033 55.295 56.400 -0.120 0.000 0.849 231 E CB 2.026 31.647 29.700 -0.131 0.000 1.198 231 E HN 0.103 nan 8.360 nan 0.000 0.407 232 V N 3.542 123.173 119.914 -0.471 0.000 2.789 232 V HA 0.572 4.692 4.120 -0.000 0.000 0.311 232 V C -1.773 173.766 176.094 -0.924 0.000 1.073 232 V CA -0.517 61.410 62.300 -0.621 0.000 0.921 232 V CB 1.177 32.507 31.823 -0.821 0.000 1.009 232 V HN 0.676 nan 8.190 nan 0.000 0.426 233 Y N 5.434 125.457 120.300 -0.462 0.000 2.338 233 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 233 Y C -0.465 175.198 175.900 -0.396 0.000 0.968 233 Y CA -0.652 57.278 58.100 -0.284 0.000 1.123 233 Y CB 1.779 40.217 38.460 -0.037 0.000 1.165 233 Y HN 0.556 nan 8.280 nan 0.000 0.452 234 F N 4.539 124.566 119.950 0.128 0.000 2.399 234 F HA 0.615 5.141 4.527 -0.000 0.000 0.334 234 F C -0.298 175.574 175.800 0.120 0.000 1.097 234 F CA -1.094 56.938 58.000 0.053 0.000 1.076 234 F CB 0.875 39.830 39.000 -0.075 0.000 1.162 234 F HN 0.315 nan 8.300 nan 0.000 0.495 235 F N 0.417 120.470 119.950 0.172 0.000 2.601 235 F HA 0.933 5.460 4.527 -0.000 0.000 0.309 235 F C -1.287 174.590 175.800 0.128 0.000 1.089 235 F CA -1.737 56.279 58.000 0.027 0.000 0.940 235 F CB 1.406 40.431 39.000 0.043 0.000 1.273 235 F HN 0.606 nan 8.300 nan 0.000 0.450 236 A N 2.906 125.959 122.820 0.389 0.000 2.437 236 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 236 A C -2.359 175.666 177.584 0.735 0.000 1.038 236 A CA -0.505 51.843 52.037 0.520 0.000 0.708 236 A CB 1.016 20.248 19.000 0.387 0.000 1.251 236 A HN 0.992 nan 8.150 nan 0.000 0.409 237 F N 3.349 123.736 119.950 0.728 0.000 2.520 237 F HA 0.708 5.235 4.527 -0.000 0.000 0.322 237 F C -0.385 175.628 175.800 0.355 0.000 1.103 237 F CA -0.449 57.925 58.000 0.623 0.000 0.926 237 F CB 1.889 41.268 39.000 0.631 0.000 1.154 237 F HN 0.781 nan 8.300 nan 0.000 0.453 238 N N 5.225 123.517 118.700 -0.681 0.000 2.416 238 N HA 0.736 5.476 4.740 -0.000 0.000 0.276 238 N C -1.590 173.275 175.510 -1.075 0.000 1.261 238 N CA -0.898 51.576 53.050 -0.959 0.000 0.790 238 N CB 2.020 39.560 38.487 -1.578 0.000 1.554 238 N HN 0.759 nan 8.380 nan 0.000 0.481 239 M N -1.769 117.417 119.600 -0.689 0.000 2.534 239 M HA 0.561 5.041 4.480 -0.000 0.000 0.280 239 M C -2.015 174.109 176.300 -0.294 0.000 1.217 239 M CA -0.884 54.173 55.300 -0.404 0.000 0.893 239 M CB 2.058 34.621 32.600 -0.062 0.000 1.730 239 M HN 0.188 nan 8.290 nan 0.000 0.483 240 D N 2.483 122.766 120.400 -0.194 0.000 2.350 240 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 240 D C -0.995 175.304 176.300 -0.002 0.000 1.119 240 D CA 0.251 54.193 54.000 -0.097 0.000 0.886 240 D CB 1.960 42.732 40.800 -0.048 0.000 1.195 240 D HN 0.699 nan 8.370 nan 0.000 0.437 241 I N 1.059 121.659 120.570 0.051 0.000 2.534 241 I HA 0.136 4.306 4.170 -0.000 0.000 0.288 241 I C -0.856 175.333 176.117 0.121 0.000 1.077 241 I CA -0.606 60.755 61.300 0.102 0.000 1.051 241 I CB 1.659 39.759 38.000 0.166 0.000 1.234 241 I HN 0.183 nan 8.210 nan 0.000 0.425 242 D N 3.987 124.441 120.400 0.090 0.000 2.503 242 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 242 D C -0.419 175.932 176.300 0.083 0.000 1.183 242 D CA -0.053 53.998 54.000 0.084 0.000 0.827 242 D CB 0.210 41.043 40.800 0.055 0.000 1.034 242 D HN 0.320 nan 8.370 nan 0.000 0.510 243 N N 0.532 119.282 118.700 0.083 0.000 2.519 243 N HA 0.097 4.837 4.740 -0.000 0.000 0.291 243 N C -0.045 175.482 175.510 0.029 0.000 1.107 243 N CA -0.346 52.736 53.050 0.054 0.000 0.904 243 N CB 2.052 40.554 38.487 0.024 0.000 1.500 243 N HN -0.047 nan 8.380 nan 0.000 0.510 244 E N 1.251 121.472 120.200 0.036 0.000 2.265 244 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 244 E C 1.058 177.586 176.600 -0.120 0.000 0.996 244 E CA 1.428 57.792 56.400 -0.059 0.000 0.832 244 E CB 0.261 29.965 29.700 0.007 0.000 0.756 244 E HN 0.673 nan 8.360 nan 0.000 0.491 245 S N -0.094 115.564 115.700 -0.069 0.000 2.474 245 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 245 S C 1.531 176.073 174.600 -0.096 0.000 0.997 245 S CA 0.446 58.599 58.200 -0.079 0.000 0.949 245 S CB 0.043 63.212 63.200 -0.052 0.000 0.766 245 S HN 0.097 nan 8.310 nan 0.000 0.517 246 K N 0.451 120.795 120.400 -0.093 0.000 2.426 246 K HA 0.243 4.563 4.320 -0.000 0.000 0.193 246 K C 1.562 178.082 176.600 -0.132 0.000 1.028 246 K CA -0.046 56.187 56.287 -0.090 0.000 1.047 246 K CB -0.378 32.095 32.500 -0.044 0.000 0.821 246 K HN 0.313 nan 8.250 nan 0.000 0.513 247 L N 2.351 123.453 121.223 -0.202 0.000 2.021 247 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 247 L C -1.098 175.641 176.870 -0.220 0.000 1.074 247 L CA 2.038 56.714 54.840 -0.274 0.000 0.760 247 L CB -1.260 40.550 42.059 -0.414 0.000 0.889 247 L HN 0.055 nan 8.230 nan 0.000 0.433 248 P HA -0.155 nan 4.420 nan 0.000 0.221 248 P C 2.022 179.151 177.300 -0.284 0.000 1.145 248 P CA 1.184 64.137 63.100 -0.244 0.000 0.795 248 P CB -0.105 31.468 31.700 -0.212 0.000 0.775 249 L N -0.179 120.902 121.223 -0.238 0.000 2.265 249 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 249 L C 2.695 179.310 176.870 -0.425 0.000 1.117 249 L CA 1.187 55.856 54.840 -0.284 0.000 0.782 249 L CB -0.807 41.151 42.059 -0.168 0.000 0.914 249 L HN 0.087 nan 8.230 nan 0.000 0.441 250 R N 0.556 120.881 120.500 -0.292 0.000 2.193 250 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 250 R C 1.698 177.681 176.300 -0.529 0.000 1.110 250 R CA 1.225 57.151 56.100 -0.289 0.000 0.988 250 R CB -0.178 30.189 30.300 0.112 0.000 0.871 250 R HN 0.352 nan 8.270 nan 0.000 0.458 251 K N 0.546 120.565 120.400 -0.635 0.000 2.287 251 K HA 0.057 4.377 4.320 -0.000 0.000 0.199 251 K C 2.225 178.407 176.600 -0.696 0.000 1.061 251 K CA 0.848 56.581 56.287 -0.923 0.000 0.976 251 K CB 0.461 32.291 32.500 -1.118 0.000 0.898 251 K HN 0.251 nan 8.250 nan 0.000 0.492 252 S N 1.232 116.594 115.700 -0.562 0.000 2.387 252 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 252 S C 2.052 176.354 174.600 -0.496 0.000 1.026 252 S CA 0.627 58.555 58.200 -0.454 0.000 0.972 252 S CB -0.423 62.570 63.200 -0.345 0.000 0.814 252 S HN 0.126 nan 8.310 nan 0.000 0.477 253 I N 2.591 122.784 120.570 -0.629 0.000 2.142 253 I HA -0.055 4.115 4.170 -0.000 0.000 0.240 253 I C -0.740 174.883 176.117 -0.824 0.000 1.078 253 I CA 1.046 61.916 61.300 -0.715 0.000 1.343 253 I CB -1.276 36.213 38.000 -0.851 0.000 1.046 253 I HN 0.249 nan 8.210 nan 0.000 0.405 254 P HA -0.126 nan 4.420 nan 0.000 0.216 254 P C 1.638 178.504 177.300 -0.724 0.000 1.150 254 P CA 1.603 63.985 63.100 -1.197 0.000 0.837 254 P CB -0.220 31.023 31.700 -0.761 0.000 0.786 255 T N -0.192 114.094 114.554 -0.447 0.000 2.746 255 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 255 T C 1.689 176.208 174.700 -0.302 0.000 1.039 255 T CA 1.454 63.378 62.100 -0.292 0.000 1.142 255 T CB -0.470 68.245 68.868 -0.255 0.000 0.866 255 T HN 0.247 nan 8.240 nan 0.000 0.444 256 K N 0.464 120.658 120.400 -0.344 0.000 2.057 256 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 256 K C 2.217 178.639 176.600 -0.295 0.000 1.050 256 K CA 0.946 57.066 56.287 -0.278 0.000 0.935 256 K CB -0.252 32.088 32.500 -0.266 0.000 0.715 256 K HN 0.316 nan 8.250 nan 0.000 0.439 257 I N 0.893 121.198 120.570 -0.441 0.000 2.179 257 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 257 I C 2.414 178.311 176.117 -0.367 0.000 1.088 257 I CA 1.433 62.426 61.300 -0.512 0.000 1.357 257 I CB -0.211 37.273 38.000 -0.860 0.000 1.051 257 I HN 0.199 nan 8.210 nan 0.000 0.409 258 M N -0.193 119.211 119.600 -0.327 0.000 2.229 258 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 258 M C 2.122 178.331 176.300 -0.152 0.000 1.063 258 M CA 1.608 56.791 55.300 -0.197 0.000 1.114 258 M CB -0.401 32.094 32.600 -0.176 0.000 1.387 258 M HN 0.197 nan 8.290 nan 0.000 0.420 259 E N 0.233 120.340 120.200 -0.155 0.000 2.077 259 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 259 E C 2.076 178.626 176.600 -0.083 0.000 0.989 259 E CA 1.808 58.139 56.400 -0.115 0.000 0.800 259 E CB -0.096 29.531 29.700 -0.122 0.000 0.746 259 E HN 0.522 nan 8.360 nan 0.000 0.452 260 S N 0.813 116.465 115.700 -0.080 0.000 2.447 260 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 260 S C 1.548 176.166 174.600 0.029 0.000 1.006 260 S CA 0.675 58.864 58.200 -0.018 0.000 0.957 260 S CB 0.008 63.210 63.200 0.004 0.000 0.773 260 S HN 0.119 nan 8.310 nan 0.000 0.507 261 E N 1.006 121.213 120.200 0.012 0.000 2.502 261 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 261 E C 1.475 178.073 176.600 -0.004 0.000 1.062 261 E CA 0.560 56.989 56.400 0.048 0.000 0.867 261 E CB -0.433 29.300 29.700 0.055 0.000 0.888 261 E HN 0.750 nan 8.360 nan 0.000 0.510 262 G N 1.455 110.238 108.800 -0.029 0.000 2.168 262 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.263 262 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.263 262 G C 1.023 175.884 174.900 -0.065 0.000 0.977 262 G CA 0.624 45.704 45.100 -0.034 0.000 0.659 262 G HN 0.382 nan 8.290 nan 0.000 0.533 263 I N -0.115 120.379 120.570 -0.127 0.000 2.480 263 I HA 0.256 4.426 4.170 -0.000 0.000 0.251 263 I C 1.403 177.524 176.117 0.007 0.000 1.124 263 I CA 0.660 61.852 61.300 -0.181 0.000 1.444 263 I CB 0.100 37.837 38.000 -0.438 0.000 1.098 263 I HN 0.167 nan 8.210 nan 0.000 0.428 264 I N 1.226 121.775 120.570 -0.035 0.000 2.321 264 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 264 I C 0.315 176.334 176.117 -0.163 0.000 0.998 264 I CA -0.115 61.161 61.300 -0.040 0.000 1.227 264 I CB 0.893 38.883 38.000 -0.018 0.000 1.368 264 I HN 0.240 nan 8.210 nan 0.000 0.466 265 G N 0.000 108.607 108.800 -0.322 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 44.633 45.100 -0.779 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925