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 3prx_1_Y DATA FIRST_RESID 40 DATA SEQUENCE LHDIRDLHRY YSSESFEYSN VSGKVENYNG SNVVRFNPKD QNHQLFLLGK DATA SEQUENCE DKEQYKEGLQ GQNVFVVQEL IDPNGRLSTV GGVTKKNNKT SETNTPLFVN DATA SEQUENCE KVNGEDLDAS IDSFLIQKEE ISLKELDFKI RQQLVNNYGL YKGTSKYGKI DATA SEQUENCE IINLKDENKV EIDLGDKLQF ERMGDVLNSK DIRGISVTIN Q 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 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.840 176.870 -0.050 0.000 1.165 40 L CA 0.000 54.845 54.840 0.008 0.000 0.813 40 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 41 H N -0.273 118.755 119.070 -0.069 0.000 2.326 41 H HA 0.758 5.314 4.556 0.000 0.000 0.358 41 H C 0.493 175.800 175.328 -0.035 0.000 1.834 41 H CA 0.313 56.334 56.048 -0.045 0.000 1.427 41 H CB 0.402 30.162 29.762 -0.004 0.000 1.638 41 H HN 0.324 nan 8.280 nan 0.000 0.567 42 D N -2.368 118.129 120.400 0.162 0.000 4.741 42 D HA -0.133 4.507 4.640 0.000 0.000 0.303 42 D C -0.221 176.119 176.300 0.068 0.000 1.577 42 D CA 0.195 54.252 54.000 0.094 0.000 1.142 42 D CB -0.615 40.221 40.800 0.060 0.000 1.270 42 D HN 0.494 nan 8.370 nan 0.000 0.658 43 I N -0.007 120.595 120.570 0.054 0.000 3.623 43 I HA 0.280 4.450 4.170 0.000 0.000 0.253 43 I C 2.175 178.318 176.117 0.044 0.000 1.144 43 I CA -0.079 61.248 61.300 0.045 0.000 1.461 43 I CB -0.092 37.950 38.000 0.069 0.000 1.575 43 I HN 0.414 nan 8.210 nan 0.000 0.445 44 R N 1.577 122.116 120.500 0.065 0.000 2.162 44 R HA -0.275 4.065 4.340 0.000 0.000 0.245 44 R C 1.812 178.158 176.300 0.076 0.000 1.129 44 R CA 2.897 59.038 56.100 0.069 0.000 0.940 44 R CB -0.696 29.631 30.300 0.044 0.000 0.875 44 R HN 0.493 nan 8.270 nan 0.000 0.437 45 D N 0.233 120.680 120.400 0.080 0.000 2.126 45 D HA -0.205 4.435 4.640 0.000 0.000 0.190 45 D C 1.947 178.345 176.300 0.163 0.000 1.001 45 D CA 1.264 55.366 54.000 0.170 0.000 0.841 45 D CB -0.344 40.535 40.800 0.132 0.000 0.949 45 D HN 0.180 nan 8.370 nan 0.000 0.446 46 L N 0.017 121.187 121.223 -0.088 0.000 2.043 46 L HA -0.249 4.091 4.340 0.000 0.000 0.212 46 L C 2.457 179.205 176.870 -0.203 0.000 1.075 46 L CA 1.595 56.201 54.840 -0.391 0.000 0.752 46 L CB -0.955 40.465 42.059 -1.064 0.000 0.891 46 L HN 0.297 nan 8.230 nan 0.000 0.432 47 H N 0.118 119.108 119.070 -0.132 0.000 2.353 47 H HA -0.181 4.375 4.556 0.000 0.000 0.298 47 H C 2.533 177.903 175.328 0.069 0.000 1.103 47 H CA 1.802 57.895 56.048 0.076 0.000 1.293 47 H CB 0.228 30.049 29.762 0.097 0.000 1.372 47 H HN 0.216 nan 8.280 nan 0.000 0.501 48 R N -0.450 120.173 120.500 0.204 0.000 2.070 48 R HA -0.154 4.186 4.340 0.000 0.000 0.227 48 R C 2.235 178.543 176.300 0.012 0.000 1.147 48 R CA 1.786 57.898 56.100 0.021 0.000 0.924 48 R CB -0.809 29.370 30.300 -0.202 0.000 0.827 48 R HN 0.404 nan 8.270 nan 0.000 0.431 49 Y N -0.754 119.556 120.300 0.016 0.000 2.298 49 Y HA -0.243 4.307 4.550 0.000 0.000 0.287 49 Y C 1.956 177.934 175.900 0.129 0.000 1.164 49 Y CA 1.091 59.198 58.100 0.011 0.000 1.229 49 Y CB -0.171 38.202 38.460 -0.146 0.000 0.977 49 Y HN 0.173 nan 8.280 nan 0.000 0.538 50 Y N -2.197 118.213 120.300 0.183 0.000 2.500 50 Y HA 0.058 4.608 4.550 0.000 0.000 0.270 50 Y C 2.391 178.221 175.900 -0.117 0.000 1.134 50 Y CA -0.043 58.026 58.100 -0.052 0.000 1.293 50 Y CB -0.221 38.210 38.460 -0.047 0.000 1.063 50 Y HN -0.028 nan 8.280 nan 0.000 0.534 51 S N -0.897 114.941 115.700 0.229 0.000 2.470 51 S HA -0.025 4.446 4.470 0.000 0.000 0.225 51 S C 1.267 175.994 174.600 0.212 0.000 1.006 51 S CA 0.303 58.616 58.200 0.188 0.000 0.934 51 S CB -0.309 63.046 63.200 0.259 0.000 0.778 51 S HN 0.378 nan 8.310 nan 0.000 0.517 52 S N 1.478 117.354 115.700 0.294 0.000 2.580 52 S HA -0.009 4.462 4.470 0.000 0.000 0.261 52 S C -0.035 174.711 174.600 0.244 0.000 1.366 52 S CA -0.150 58.202 58.200 0.253 0.000 0.996 52 S CB 0.180 63.514 63.200 0.223 0.000 0.902 52 S HN 0.304 nan 8.310 nan 0.000 0.566 53 E N 2.083 122.332 120.200 0.082 0.000 2.238 53 E HA 0.074 4.424 4.350 0.000 0.000 0.264 53 E C -0.112 176.251 176.600 -0.394 0.000 1.136 53 E CA 0.176 56.485 56.400 -0.151 0.000 0.929 53 E CB 0.693 30.402 29.700 0.014 0.000 1.010 53 E HN 0.524 nan 8.360 nan 0.000 0.440 54 S N 3.838 119.225 115.700 -0.523 0.000 2.562 54 S HA 0.550 5.020 4.470 0.000 0.000 0.275 54 S C -0.658 173.300 174.600 -1.070 0.000 1.281 54 S CA -0.411 57.355 58.200 -0.724 0.000 1.045 54 S CB 0.244 63.215 63.200 -0.381 0.000 0.962 54 S HN 0.285 nan 8.310 nan 0.000 0.503 55 F N 1.403 121.031 119.950 -0.536 0.000 2.629 55 F HA 0.657 5.184 4.527 0.000 0.000 0.316 55 F C 0.185 175.618 175.800 -0.612 0.000 1.081 55 F CA -0.814 56.905 58.000 -0.468 0.000 0.954 55 F CB 1.810 40.626 39.000 -0.306 0.000 1.337 55 F HN 0.484 nan 8.300 nan 0.000 0.474 56 E N 0.809 120.749 120.200 -0.432 0.000 2.366 56 E HA 0.466 4.816 4.350 0.000 0.000 0.278 56 E C -2.066 174.199 176.600 -0.559 0.000 0.923 56 E CA -0.543 55.672 56.400 -0.309 0.000 0.761 56 E CB 2.662 32.337 29.700 -0.041 0.000 1.231 56 E HN 0.582 nan 8.360 nan 0.000 0.443 57 Y N -0.527 119.757 120.300 -0.027 0.000 2.689 57 Y HA 0.509 5.059 4.550 0.000 0.000 0.333 57 Y C 0.154 176.010 175.900 -0.074 0.000 1.190 57 Y CA -0.435 57.631 58.100 -0.057 0.000 1.063 57 Y CB 2.044 40.440 38.460 -0.106 0.000 1.294 57 Y HN 0.573 nan 8.280 nan 0.000 0.466 58 S N -0.783 114.972 115.700 0.092 0.000 2.688 58 S HA 0.417 4.887 4.470 0.000 0.000 0.275 58 S C -0.598 173.973 174.600 -0.048 0.000 1.175 58 S CA -0.788 57.412 58.200 -0.000 0.000 0.818 58 S CB 1.830 65.038 63.200 0.013 0.000 1.157 58 S HN 0.848 nan 8.310 nan 0.000 0.482 59 N N -1.161 117.509 118.700 -0.051 0.000 2.828 59 N HA -0.152 4.588 4.740 0.000 0.000 0.248 59 N C 0.106 175.560 175.510 -0.093 0.000 1.044 59 N CA 1.085 54.112 53.050 -0.038 0.000 0.851 59 N CB -1.655 36.831 38.487 -0.002 0.000 1.136 59 N HN 1.138 nan 8.380 nan 0.000 0.572 60 V N -1.078 118.671 119.914 -0.275 0.000 2.353 60 V HA 0.575 4.695 4.120 0.000 0.000 0.264 60 V C 0.537 176.480 176.094 -0.253 0.000 1.049 60 V CA -0.396 61.474 62.300 -0.716 0.000 0.896 60 V CB 1.702 32.584 31.823 -1.569 0.000 1.025 60 V HN 0.171 nan 8.190 nan 0.000 0.475 61 S N 3.955 119.861 115.700 0.343 0.000 2.437 61 S HA 0.872 5.342 4.470 0.000 0.000 0.305 61 S C 0.178 175.109 174.600 0.552 0.000 1.109 61 S CA 0.188 58.609 58.200 0.369 0.000 1.099 61 S CB 0.905 64.231 63.200 0.209 0.000 1.004 61 S HN 1.447 nan 8.310 nan 0.000 0.475 62 G N 3.585 112.613 108.800 0.380 0.000 2.667 62 G HA2 0.526 4.486 3.960 0.000 0.000 0.298 62 G HA3 0.526 4.486 3.960 0.000 0.000 0.298 62 G C -1.488 173.459 174.900 0.078 0.000 1.377 62 G CA -0.965 44.218 45.100 0.139 0.000 0.964 62 G HN 0.727 nan 8.290 nan 0.000 0.493 63 K N 0.573 120.975 120.400 0.004 0.000 2.144 63 K HA 0.613 4.933 4.320 0.000 0.000 0.270 63 K C -0.067 176.540 176.600 0.012 0.000 1.005 63 K CA -0.747 55.551 56.287 0.018 0.000 0.932 63 K CB 2.424 34.925 32.500 0.000 0.000 1.021 63 K HN 0.327 nan 8.250 nan 0.000 0.462 64 V N 1.817 121.749 119.914 0.030 0.000 2.686 64 V HA 0.092 4.212 4.120 0.000 0.000 0.295 64 V C -1.139 174.957 176.094 0.004 0.000 1.055 64 V CA 0.201 62.516 62.300 0.025 0.000 1.050 64 V CB 0.505 32.355 31.823 0.044 0.000 0.984 64 V HN 0.928 nan 8.190 nan 0.000 0.482 65 E N 4.801 124.998 120.200 -0.006 0.000 2.307 65 E HA 0.355 4.705 4.350 0.000 0.000 0.280 65 E C -1.393 175.199 176.600 -0.014 0.000 0.900 65 E CA -0.581 55.811 56.400 -0.012 0.000 0.790 65 E CB 0.820 30.509 29.700 -0.018 0.000 1.261 65 E HN 0.773 nan 8.360 nan 0.000 0.405 66 N N 2.696 121.386 118.700 -0.017 0.000 2.411 66 N HA 0.018 4.759 4.740 0.000 0.000 0.259 66 N C -0.030 175.461 175.510 -0.032 0.000 1.103 66 N CA -0.463 52.570 53.050 -0.029 0.000 0.954 66 N CB 0.642 39.101 38.487 -0.046 0.000 1.085 66 N HN 0.724 nan 8.380 nan 0.000 0.485 67 Y N 2.518 122.743 120.300 -0.125 0.000 2.519 67 Y HA -0.020 4.530 4.550 0.000 0.000 0.287 67 Y C 0.688 176.540 175.900 -0.079 0.000 1.128 67 Y CA 1.087 59.119 58.100 -0.113 0.000 1.282 67 Y CB 0.106 38.466 38.460 -0.167 0.000 1.027 67 Y HN 0.661 nan 8.280 nan 0.000 0.551 68 N N -1.253 116.976 118.700 -0.785 0.000 2.714 68 N HA 0.087 4.827 4.740 0.000 0.000 0.312 68 N C 1.764 177.101 175.510 -0.288 0.000 1.297 68 N CA 0.654 53.301 53.050 -0.671 0.000 1.582 68 N CB -0.820 37.074 38.487 -0.987 0.000 0.778 68 N HN 0.186 nan 8.380 nan 0.000 1.341 69 G N 0.071 108.755 108.800 -0.195 0.000 2.484 69 G HA2 0.002 3.962 3.960 0.000 0.000 0.215 69 G HA3 0.002 3.962 3.960 0.000 0.000 0.215 69 G C 0.874 175.748 174.900 -0.043 0.000 1.219 69 G CA 2.002 47.057 45.100 -0.075 0.000 0.791 69 G HN 0.535 nan 8.290 nan 0.000 0.550 70 S N -1.567 114.120 115.700 -0.021 0.000 2.551 70 S HA 0.259 4.729 4.470 0.000 0.000 0.276 70 S C -0.033 174.571 174.600 0.006 0.000 1.051 70 S CA -0.428 57.773 58.200 0.001 0.000 1.377 70 S CB 0.594 63.811 63.200 0.028 0.000 1.208 70 S HN 0.348 nan 8.310 nan 0.000 0.656 71 N N -0.155 118.544 118.700 -0.001 0.000 3.387 71 N HA 0.627 5.367 4.740 0.000 0.000 0.294 71 N C -1.954 173.511 175.510 -0.075 0.000 1.519 71 N CA -0.151 52.894 53.050 -0.009 0.000 0.875 71 N CB 1.833 40.337 38.487 0.029 0.000 1.657 71 N HN -0.025 nan 8.380 nan 0.000 0.527 72 V N -0.073 119.778 119.914 -0.105 0.000 2.442 72 V HA 0.206 4.326 4.120 0.000 0.000 0.270 72 V C -0.809 175.236 176.094 -0.082 0.000 1.788 72 V CA -0.679 61.489 62.300 -0.221 0.000 0.770 72 V CB 0.612 32.264 31.823 -0.285 0.000 1.321 72 V HN 0.687 nan 8.190 nan 0.000 0.426 73 V N 3.167 123.056 119.914 -0.041 0.000 3.149 73 V HA 1.015 5.135 4.120 0.000 0.000 0.310 73 V C -0.874 175.229 176.094 0.015 0.000 1.353 73 V CA -0.201 62.101 62.300 0.004 0.000 1.040 73 V CB 2.524 34.386 31.823 0.065 0.000 1.136 73 V HN 1.470 nan 8.190 nan 0.000 0.477 74 R N -0.322 120.187 120.500 0.015 0.000 2.690 74 R HA 0.710 5.050 4.340 0.000 0.000 0.269 74 R C -2.496 173.785 176.300 -0.033 0.000 1.037 74 R CA -0.581 55.529 56.100 0.016 0.000 0.877 74 R CB 1.498 31.764 30.300 -0.057 0.000 1.255 74 R HN 0.689 nan 8.270 nan 0.000 0.467 75 F N 0.546 120.500 119.950 0.007 0.000 2.622 75 F HA 0.306 4.833 4.527 0.000 0.000 0.318 75 F C -0.558 175.210 175.800 -0.052 0.000 1.135 75 F CA -0.819 57.168 58.000 -0.022 0.000 1.015 75 F CB 2.506 41.483 39.000 -0.038 0.000 1.275 75 F HN 0.589 nan 8.300 nan 0.000 0.457 76 N N 5.927 124.698 118.700 0.118 0.000 2.466 76 N HA 0.128 4.868 4.740 0.000 0.000 0.263 76 N C -1.608 173.930 175.510 0.046 0.000 1.178 76 N CA -1.161 51.906 53.050 0.028 0.000 0.983 76 N CB 0.954 39.440 38.487 -0.003 0.000 1.331 76 N HN 0.306 nan 8.380 nan 0.000 0.500 77 P HA -0.152 nan 4.420 nan 0.000 0.215 77 P C 0.031 177.287 177.300 -0.074 0.000 1.153 77 P CA 1.862 64.866 63.100 -0.161 0.000 0.853 77 P CB 0.405 31.975 31.700 -0.217 0.000 0.788 78 K N -4.207 116.155 120.400 -0.063 0.000 2.319 78 K HA 0.015 4.335 4.320 0.000 0.000 0.119 78 K C 0.425 176.996 176.600 -0.048 0.000 1.477 78 K CA 0.881 57.150 56.287 -0.029 0.000 0.670 78 K CB -1.779 30.726 32.500 0.007 0.000 2.900 78 K HN 0.105 nan 8.250 nan 0.000 0.679 79 D N -0.386 119.960 120.400 -0.089 0.000 2.331 79 D HA 0.086 4.726 4.640 0.000 0.000 0.300 79 D C 0.427 176.653 176.300 -0.125 0.000 1.090 79 D CA 0.945 54.888 54.000 -0.094 0.000 0.905 79 D CB 0.620 41.363 40.800 -0.095 0.000 1.600 79 D HN 0.339 nan 8.370 nan 0.000 0.511 80 Q N -0.586 119.098 119.800 -0.193 0.000 3.080 80 Q HA 0.378 4.718 4.340 0.000 0.000 0.380 80 Q C -1.157 174.703 176.000 -0.234 0.000 0.757 80 Q CA -0.654 55.024 55.803 -0.208 0.000 0.878 80 Q CB 0.528 29.121 28.738 -0.242 0.000 1.438 80 Q HN -0.087 nan 8.270 nan 0.000 0.419 81 N N 0.682 119.236 118.700 -0.243 0.000 2.609 81 N HA 0.262 5.002 4.740 0.000 0.000 0.268 81 N C -0.662 174.755 175.510 -0.155 0.000 1.106 81 N CA -0.182 52.765 53.050 -0.172 0.000 0.823 81 N CB 0.929 39.353 38.487 -0.105 0.000 1.263 81 N HN 0.393 nan 8.380 nan 0.000 0.533 82 H N 1.320 120.369 119.070 -0.035 0.000 2.023 82 H HA 0.128 4.685 4.556 0.000 0.000 0.345 82 H C 0.243 175.584 175.328 0.020 0.000 2.037 82 H CA 0.569 56.607 56.048 -0.016 0.000 1.367 82 H CB 0.801 30.546 29.762 -0.028 0.000 1.630 82 H HN 0.476 nan 8.280 nan 0.000 0.505 83 Q N 0.388 120.334 119.800 0.245 0.000 2.430 83 Q HA 0.321 4.661 4.340 0.000 0.000 0.253 83 Q C -2.226 173.934 176.000 0.267 0.000 0.945 83 Q CA -0.569 55.356 55.803 0.202 0.000 0.964 83 Q CB 1.225 30.081 28.738 0.197 0.000 1.460 83 Q HN 0.329 nan 8.270 nan 0.000 0.428 84 L N 3.960 125.333 121.223 0.249 0.000 2.349 84 L HA 0.628 4.968 4.340 0.000 0.000 0.278 84 L C -1.892 175.187 176.870 0.348 0.000 0.996 84 L CA -0.187 54.824 54.840 0.286 0.000 0.825 84 L CB 1.213 43.364 42.059 0.154 0.000 1.243 84 L HN 0.564 nan 8.230 nan 0.000 0.412 85 F N 6.244 126.200 119.950 0.010 0.000 2.425 85 F HA 0.365 4.892 4.527 0.000 0.000 0.354 85 F C 0.010 175.836 175.800 0.043 0.000 1.162 85 F CA -0.916 57.098 58.000 0.023 0.000 1.250 85 F CB 0.380 39.373 39.000 -0.012 0.000 1.579 85 F HN 0.323 nan 8.300 nan 0.000 0.589 86 L N 4.860 126.193 121.223 0.182 0.000 2.453 86 L HA 0.330 4.670 4.340 0.000 0.000 0.272 86 L C 0.160 177.120 176.870 0.150 0.000 1.182 86 L CA 0.126 55.051 54.840 0.141 0.000 0.858 86 L CB 0.519 42.635 42.059 0.095 0.000 1.120 86 L HN 0.565 nan 8.230 nan 0.000 0.474 87 L N 2.880 124.195 121.223 0.152 0.000 3.659 87 L HA 0.526 4.866 4.340 0.000 0.000 0.372 87 L C 0.168 177.119 176.870 0.136 0.000 1.332 87 L CA -0.001 54.926 54.840 0.145 0.000 1.045 87 L CB -0.652 41.507 42.059 0.167 0.000 1.360 87 L HN 0.551 nan 8.230 nan 0.000 0.600 88 G N 0.329 109.206 108.800 0.127 0.000 2.572 88 G HA2 0.325 4.285 3.960 0.000 0.000 0.261 88 G HA3 0.325 4.285 3.960 0.000 0.000 0.261 88 G C 0.466 175.426 174.900 0.100 0.000 1.197 88 G CA -0.174 44.993 45.100 0.111 0.000 0.870 88 G HN 0.210 nan 8.290 nan 0.000 0.548 89 K N -0.314 120.135 120.400 0.083 0.000 2.589 89 K HA -0.058 4.262 4.320 0.000 0.000 0.195 89 K C 1.056 177.705 176.600 0.082 0.000 1.040 89 K CA 1.268 57.598 56.287 0.071 0.000 0.950 89 K CB 0.110 32.643 32.500 0.055 0.000 0.781 89 K HN 0.413 nan 8.250 nan 0.000 0.486 90 D N -0.670 119.793 120.400 0.105 0.000 2.367 90 D HA -0.029 4.611 4.640 0.000 0.000 0.207 90 D C 1.259 177.682 176.300 0.205 0.000 1.034 90 D CA 0.260 54.347 54.000 0.145 0.000 0.861 90 D CB 0.237 41.125 40.800 0.146 0.000 0.943 90 D HN 0.253 nan 8.370 nan 0.000 0.515 91 K N 1.107 121.604 120.400 0.163 0.000 2.103 91 K HA -0.136 4.184 4.320 0.000 0.000 0.204 91 K C 1.580 178.269 176.600 0.149 0.000 1.052 91 K CA 0.839 57.232 56.287 0.176 0.000 0.945 91 K CB 0.276 32.856 32.500 0.133 0.000 0.722 91 K HN -0.188 nan 8.250 nan 0.000 0.443 92 E N 1.171 121.432 120.200 0.102 0.000 2.401 92 E HA -0.145 4.205 4.350 0.000 0.000 0.199 92 E C 0.708 177.332 176.600 0.042 0.000 1.023 92 E CA 1.201 57.639 56.400 0.065 0.000 0.859 92 E CB 0.111 29.840 29.700 0.049 0.000 0.780 92 E HN 0.395 nan 8.360 nan 0.000 0.523 93 Q N -1.506 118.324 119.800 0.051 0.000 2.198 93 Q HA 0.123 4.464 4.340 0.000 0.000 0.209 93 Q C -0.359 175.545 176.000 -0.160 0.000 0.848 93 Q CA -0.075 55.701 55.803 -0.045 0.000 0.974 93 Q CB 0.637 29.351 28.738 -0.040 0.000 1.115 93 Q HN 0.206 nan 8.270 nan 0.000 0.494 94 Y N -0.704 119.617 120.300 0.034 0.000 2.830 94 Y HA 0.248 4.798 4.550 0.000 0.000 0.248 94 Y C 0.699 176.622 175.900 0.038 0.000 1.119 94 Y CA -0.658 57.465 58.100 0.039 0.000 1.164 94 Y CB 0.740 39.228 38.460 0.047 0.000 1.237 94 Y HN -0.117 nan 8.280 nan 0.000 0.598 95 K N 0.758 121.249 120.400 0.151 0.000 2.574 95 K HA -0.126 4.194 4.320 0.000 0.000 0.193 95 K C 1.724 178.385 176.600 0.100 0.000 1.035 95 K CA 1.238 57.590 56.287 0.108 0.000 0.982 95 K CB 0.266 32.802 32.500 0.061 0.000 0.795 95 K HN 0.606 nan 8.250 nan 0.000 0.491 96 E N 0.012 120.285 120.200 0.122 0.000 2.086 96 E HA 0.006 4.356 4.350 0.000 0.000 0.190 96 E C 0.842 177.521 176.600 0.132 0.000 0.975 96 E CA 0.823 57.282 56.400 0.099 0.000 0.813 96 E CB 0.179 29.918 29.700 0.065 0.000 0.768 96 E HN 0.104 nan 8.360 nan 0.000 0.457 97 G N 0.411 109.342 108.800 0.218 0.000 2.351 97 G HA2 0.166 4.126 3.960 0.000 0.000 0.353 97 G HA3 0.166 4.126 3.960 0.000 0.000 0.353 97 G C -1.399 173.636 174.900 0.225 0.000 1.358 97 G CA -0.667 44.540 45.100 0.178 0.000 0.995 97 G HN 0.098 nan 8.290 nan 0.000 0.611 98 L N -0.099 121.204 121.223 0.133 0.000 2.343 98 L HA 0.635 4.975 4.340 0.000 0.000 0.275 98 L C 0.022 176.971 176.870 0.131 0.000 1.056 98 L CA -0.690 54.193 54.840 0.071 0.000 0.804 98 L CB 1.705 43.786 42.059 0.036 0.000 1.203 98 L HN 0.585 nan 8.230 nan 0.000 0.440 99 Q N 1.017 120.886 119.800 0.115 0.000 2.464 99 Q HA 0.334 4.674 4.340 0.000 0.000 0.256 99 Q C 0.471 176.510 176.000 0.065 0.000 1.020 99 Q CA -0.244 55.624 55.803 0.109 0.000 0.716 99 Q CB 1.766 30.579 28.738 0.126 0.000 1.230 99 Q HN 0.832 nan 8.270 nan 0.000 0.494 100 G N 2.186 111.015 108.800 0.047 0.000 2.422 100 G HA2 -0.353 3.607 3.960 0.000 0.000 0.301 100 G HA3 -0.353 3.607 3.960 0.000 0.000 0.301 100 G C -0.091 174.801 174.900 -0.014 0.000 0.981 100 G CA 0.505 45.610 45.100 0.008 0.000 0.994 100 G HN 0.493 nan 8.290 nan 0.000 0.514 101 Q N -0.850 118.927 119.800 -0.039 0.000 2.237 101 Q HA 0.440 4.781 4.340 0.000 0.000 0.219 101 Q C 0.485 176.457 176.000 -0.046 0.000 0.999 101 Q CA -0.593 55.188 55.803 -0.038 0.000 0.959 101 Q CB 0.632 29.332 28.738 -0.063 0.000 1.173 101 Q HN 0.509 nan 8.270 nan 0.000 0.527 102 N N -0.585 118.105 118.700 -0.016 0.000 2.472 102 N HA 0.352 5.092 4.740 0.000 0.000 0.277 102 N C -1.605 173.917 175.510 0.021 0.000 1.081 102 N CA -0.235 52.820 53.050 0.009 0.000 0.973 102 N CB 1.081 39.585 38.487 0.029 0.000 1.105 102 N HN 0.092 nan 8.380 nan 0.000 0.470 103 V N 3.189 123.129 119.914 0.043 0.000 2.447 103 V HA 0.204 4.324 4.120 0.000 0.000 0.292 103 V C -0.803 175.367 176.094 0.128 0.000 1.021 103 V CA -0.745 61.595 62.300 0.066 0.000 0.850 103 V CB 0.797 32.622 31.823 0.003 0.000 1.005 103 V HN 0.598 nan 8.190 nan 0.000 0.426 104 F N 6.019 125.969 119.950 0.000 0.000 2.556 104 F HA 0.371 4.898 4.527 0.000 0.000 0.344 104 F C 0.290 176.077 175.800 -0.021 0.000 1.255 104 F CA 0.031 58.022 58.000 -0.015 0.000 1.091 104 F CB 0.812 39.801 39.000 -0.019 0.000 1.325 104 F HN 0.371 nan 8.300 nan 0.000 0.627 105 V N 8.616 128.379 119.914 -0.252 0.000 2.364 105 V HA 0.603 4.724 4.120 0.000 0.000 0.272 105 V C -1.015 174.861 176.094 -0.363 0.000 1.036 105 V CA -0.293 61.876 62.300 -0.217 0.000 0.880 105 V CB 1.139 32.872 31.823 -0.149 0.000 0.991 105 V HN 0.522 nan 8.190 nan 0.000 0.460 106 V N 5.622 125.341 119.914 -0.324 0.000 2.487 106 V HA 0.599 4.719 4.120 0.000 0.000 0.298 106 V C -0.192 175.838 176.094 -0.108 0.000 1.028 106 V CA -0.736 61.378 62.300 -0.310 0.000 0.860 106 V CB 1.694 33.155 31.823 -0.603 0.000 0.991 106 V HN 1.048 nan 8.190 nan 0.000 0.427 107 Q N 2.030 121.814 119.800 -0.026 0.000 2.255 107 Q HA 0.162 4.502 4.340 0.000 0.000 0.280 107 Q C 0.357 176.383 176.000 0.043 0.000 1.068 107 Q CA 0.521 56.333 55.803 0.015 0.000 0.911 107 Q CB 1.231 30.003 28.738 0.056 0.000 1.157 107 Q HN 0.937 nan 8.270 nan 0.000 0.380 108 E N 3.517 123.722 120.200 0.008 0.000 2.140 108 E HA 0.148 4.498 4.350 0.000 0.000 0.191 108 E C -0.255 176.391 176.600 0.077 0.000 0.973 108 E CA 0.381 56.815 56.400 0.057 0.000 0.829 108 E CB 0.491 30.158 29.700 -0.055 0.000 0.781 108 E HN 0.708 nan 8.360 nan 0.000 0.466 109 L N 0.670 121.888 121.223 -0.007 0.000 2.653 109 L HA 0.447 4.787 4.340 0.000 0.000 0.257 109 L C -1.216 175.647 176.870 -0.012 0.000 0.969 109 L CA -0.805 54.038 54.840 0.004 0.000 0.869 109 L CB 2.190 44.235 42.059 -0.024 0.000 1.439 109 L HN -0.055 nan 8.230 nan 0.000 0.414 110 I N 0.141 120.713 120.570 0.003 0.000 2.569 110 I HA 0.403 4.573 4.170 0.000 0.000 0.296 110 I C -0.802 175.315 176.117 -0.000 0.000 1.028 110 I CA -0.526 60.777 61.300 0.006 0.000 1.082 110 I CB 2.253 40.260 38.000 0.011 0.000 1.264 110 I HN 0.515 nan 8.210 nan 0.000 0.429 111 D N 5.300 125.699 120.400 -0.002 0.000 2.388 111 D HA 0.323 4.963 4.640 0.000 0.000 0.254 111 D C -1.618 174.673 176.300 -0.014 0.000 1.111 111 D CA -1.516 52.479 54.000 -0.009 0.000 0.993 111 D CB 1.347 42.139 40.800 -0.012 0.000 1.118 111 D HN 0.299 nan 8.370 nan 0.000 0.502 112 P HA 0.008 nan 4.420 nan 0.000 0.242 112 P C -0.337 176.947 177.300 -0.027 0.000 1.197 112 P CA 0.616 63.705 63.100 -0.019 0.000 0.765 112 P CB -0.339 31.352 31.700 -0.015 0.000 0.936 113 N N -1.475 117.203 118.700 -0.037 0.000 2.238 113 N HA 0.255 4.995 4.740 0.000 0.000 0.222 113 N C 1.225 176.691 175.510 -0.073 0.000 1.133 113 N CA 0.276 53.295 53.050 -0.051 0.000 0.854 113 N CB 0.087 38.542 38.487 -0.053 0.000 1.041 113 N HN 0.007 nan 8.380 nan 0.000 0.510 114 G N 1.050 109.809 108.800 -0.069 0.000 2.258 114 G HA2 -0.363 3.598 3.960 0.000 0.000 0.233 114 G HA3 -0.363 3.598 3.960 0.000 0.000 0.233 114 G C 0.227 175.045 174.900 -0.136 0.000 1.006 114 G CA 0.173 45.215 45.100 -0.098 0.000 0.620 114 G HN 0.747 nan 8.290 nan 0.000 0.511 115 R N 0.474 120.898 120.500 -0.128 0.000 2.641 115 R HA 0.625 4.965 4.340 0.000 0.000 0.269 115 R C -0.018 176.296 176.300 0.024 0.000 1.074 115 R CA 0.315 56.352 56.100 -0.106 0.000 1.133 115 R CB 0.388 30.643 30.300 -0.075 0.000 1.029 115 R HN 1.019 nan 8.270 nan 0.000 0.488 116 L N -1.097 120.215 121.223 0.147 0.000 2.582 116 L HA 0.488 4.828 4.340 0.000 0.000 0.257 116 L C -1.083 175.853 176.870 0.109 0.000 0.974 116 L CA -1.000 53.908 54.840 0.115 0.000 0.851 116 L CB 2.121 44.249 42.059 0.115 0.000 1.424 116 L HN 0.768 nan 8.230 nan 0.000 0.412 117 S N -0.391 115.311 115.700 0.005 0.000 2.525 117 S HA 0.818 5.288 4.470 0.000 0.000 0.278 117 S C -0.073 174.421 174.600 -0.178 0.000 1.234 117 S CA -0.400 57.745 58.200 -0.090 0.000 1.058 117 S CB 1.496 64.452 63.200 -0.406 0.000 0.983 117 S HN 0.977 nan 8.310 nan 0.000 0.495 118 T N 0.527 115.001 114.554 -0.133 0.000 2.903 118 T HA 0.537 4.887 4.350 0.000 0.000 0.299 118 T C -1.057 173.603 174.700 -0.065 0.000 1.093 118 T CA -0.644 61.390 62.100 -0.111 0.000 1.002 118 T CB 1.572 70.398 68.868 -0.070 0.000 1.127 118 T HN 0.878 nan 8.240 nan 0.000 0.488 119 V N 4.762 124.658 119.914 -0.029 0.000 2.472 119 V HA 0.771 4.891 4.120 0.000 0.000 0.290 119 V C 1.123 177.283 176.094 0.110 0.000 1.037 119 V CA 1.101 63.434 62.300 0.056 0.000 0.908 119 V CB 0.298 32.171 31.823 0.084 0.000 0.985 119 V HN 1.549 nan 8.190 nan 0.000 0.454 120 G N 4.808 113.683 108.800 0.124 0.000 2.602 120 G HA2 0.123 4.083 3.960 0.000 0.000 0.317 120 G HA3 0.123 4.083 3.960 0.000 0.000 0.317 120 G C 1.178 176.139 174.900 0.101 0.000 1.327 120 G CA 0.672 45.836 45.100 0.107 0.000 0.971 120 G HN 2.683 nan 8.290 nan 0.000 0.540 121 G N -3.576 105.290 108.800 0.110 0.000 2.157 121 G HA2 0.094 4.054 3.960 0.000 0.000 0.239 121 G HA3 0.094 4.054 3.960 0.000 0.000 0.239 121 G C 0.327 175.291 174.900 0.105 0.000 0.982 121 G CA 0.792 45.981 45.100 0.149 0.000 0.650 121 G HN 1.865 nan 8.290 nan 0.000 0.527 122 V N 1.261 121.203 119.914 0.048 0.000 2.546 122 V HA 0.753 4.873 4.120 0.000 0.000 0.284 122 V C 0.811 176.908 176.094 0.005 0.000 1.050 122 V CA 0.564 62.864 62.300 -0.000 0.000 0.981 122 V CB 1.294 33.069 31.823 -0.079 0.000 0.990 122 V HN 0.824 nan 8.190 nan 0.000 0.474 123 T N 1.991 116.549 114.554 0.007 0.000 2.864 123 T HA 0.431 4.781 4.350 0.000 0.000 0.289 123 T C 0.872 175.580 174.700 0.014 0.000 1.082 123 T CA -0.319 61.792 62.100 0.017 0.000 1.009 123 T CB 1.928 70.811 68.868 0.025 0.000 1.234 123 T HN 0.737 nan 8.240 nan 0.000 0.526 124 K N 1.164 121.581 120.400 0.028 0.000 1.965 124 K HA -0.064 4.256 4.320 0.000 0.000 0.220 124 K C 0.052 176.670 176.600 0.030 0.000 1.046 124 K CA 1.029 57.339 56.287 0.039 0.000 0.974 124 K CB -0.696 31.830 32.500 0.043 0.000 0.738 124 K HN 0.670 nan 8.250 nan 0.000 0.444 125 K N 1.678 122.093 120.400 0.025 0.000 7.036 125 K HA -0.104 4.216 4.320 0.000 0.000 0.759 125 K C -1.579 175.037 176.600 0.027 0.000 2.417 125 K CA 0.753 57.052 56.287 0.021 0.000 1.750 125 K CB -1.114 31.393 32.500 0.012 0.000 1.984 125 K HN 0.562 nan 8.250 nan 0.000 0.300 126 N N 3.477 122.192 118.700 0.025 0.000 2.423 126 N HA -0.025 4.715 4.740 0.000 0.000 0.275 126 N C -0.379 175.142 175.510 0.019 0.000 1.283 126 N CA -0.011 53.051 53.050 0.020 0.000 0.932 126 N CB 0.174 38.672 38.487 0.018 0.000 1.185 126 N HN 0.439 nan 8.380 nan 0.000 0.483 127 N N 2.071 120.781 118.700 0.016 0.000 2.406 127 N HA 0.040 4.780 4.740 0.000 0.000 0.251 127 N C -0.703 174.813 175.510 0.010 0.000 1.069 127 N CA -0.362 52.697 53.050 0.015 0.000 0.947 127 N CB 0.466 38.962 38.487 0.015 0.000 1.111 127 N HN 0.233 nan 8.380 nan 0.000 0.497 128 K N 2.017 122.423 120.400 0.009 0.000 2.437 128 K HA -0.015 4.305 4.320 0.000 0.000 0.277 128 K C 0.305 176.906 176.600 0.002 0.000 1.073 128 K CA 0.458 56.749 56.287 0.006 0.000 1.105 128 K CB -0.048 32.455 32.500 0.005 0.000 0.881 128 K HN 0.441 nan 8.250 nan 0.000 0.475 129 T N 1.783 116.337 114.554 -0.000 0.000 3.722 129 T HA -0.054 4.296 4.350 0.000 0.000 0.247 129 T C 0.665 175.359 174.700 -0.009 0.000 1.004 129 T CA -0.034 62.062 62.100 -0.005 0.000 0.947 129 T CB -0.607 68.258 68.868 -0.005 0.000 1.114 129 T HN 0.650 nan 8.240 nan 0.000 0.633 130 S N 2.292 117.988 115.700 -0.008 0.000 2.560 130 S HA 0.068 4.538 4.470 0.000 0.000 0.284 130 S C 0.173 174.762 174.600 -0.018 0.000 1.327 130 S CA -0.744 57.450 58.200 -0.010 0.000 1.055 130 S CB 0.426 63.622 63.200 -0.006 0.000 0.868 130 S HN 0.668 nan 8.310 nan 0.000 0.506 131 E N 1.659 121.846 120.200 -0.022 0.000 2.683 131 E HA 0.267 4.617 4.350 0.000 0.000 0.224 131 E C -0.269 176.309 176.600 -0.036 0.000 1.046 131 E CA -0.737 55.642 56.400 -0.035 0.000 0.811 131 E CB 0.643 30.320 29.700 -0.038 0.000 1.296 131 E HN 0.568 nan 8.360 nan 0.000 0.421 132 T N 1.582 116.117 114.554 -0.032 0.000 2.898 132 T HA 0.111 4.461 4.350 0.000 0.000 0.301 132 T C -0.217 174.463 174.700 -0.034 0.000 1.049 132 T CA -0.421 61.665 62.100 -0.023 0.000 1.095 132 T CB 0.648 69.510 68.868 -0.009 0.000 0.976 132 T HN 0.393 nan 8.240 nan 0.000 0.539 133 N N 2.073 120.761 118.700 -0.021 0.000 2.476 133 N HA 0.345 5.085 4.740 0.000 0.000 0.257 133 N C -1.034 174.480 175.510 0.006 0.000 0.970 133 N CA -0.281 52.759 53.050 -0.018 0.000 0.938 133 N CB 1.617 40.096 38.487 -0.014 0.000 1.144 133 N HN 0.623 nan 8.380 nan 0.000 0.500 134 T N 3.717 118.289 114.554 0.029 0.000 2.859 134 T HA 0.549 4.899 4.350 0.000 0.000 0.281 134 T C -2.634 172.081 174.700 0.026 0.000 1.005 134 T CA -2.012 60.109 62.100 0.035 0.000 1.025 134 T CB 0.903 69.812 68.868 0.068 0.000 0.977 134 T HN 0.357 nan 8.240 nan 0.000 0.458 135 P HA 0.351 nan 4.420 nan 0.000 0.270 135 P C -1.076 176.105 177.300 -0.198 0.000 1.223 135 P CA -0.476 62.584 63.100 -0.066 0.000 0.785 135 P CB 0.621 32.267 31.700 -0.091 0.000 0.923 136 L N 1.499 122.582 121.223 -0.234 0.000 2.973 136 L HA 0.403 4.743 4.340 0.000 0.000 0.254 136 L C -1.791 175.028 176.870 -0.084 0.000 0.947 136 L CA -0.439 54.238 54.840 -0.272 0.000 1.064 136 L CB 0.323 42.333 42.059 -0.083 0.000 1.534 136 L HN -0.043 nan 8.230 nan 0.000 0.504 137 F N 4.089 123.993 119.950 -0.076 0.000 2.385 137 F HA 0.750 5.277 4.527 0.000 0.000 0.336 137 F C 0.369 176.066 175.800 -0.171 0.000 1.100 137 F CA -1.241 56.699 58.000 -0.100 0.000 1.116 137 F CB 1.696 40.649 39.000 -0.079 0.000 1.166 137 F HN 0.213 nan 8.300 nan 0.000 0.511 138 V N 3.386 123.275 119.914 -0.042 0.000 2.482 138 V HA 0.369 4.489 4.120 0.000 0.000 0.295 138 V C -0.996 174.970 176.094 -0.213 0.000 1.026 138 V CA -0.851 61.284 62.300 -0.275 0.000 0.856 138 V CB 1.703 33.067 31.823 -0.765 0.000 1.001 138 V HN 0.808 nan 8.190 nan 0.000 0.424 139 N N 4.564 123.178 118.700 -0.144 0.000 2.370 139 N HA 0.609 5.349 4.740 0.000 0.000 0.303 139 N C -1.132 174.321 175.510 -0.096 0.000 1.103 139 N CA -0.942 52.051 53.050 -0.096 0.000 0.848 139 N CB 1.798 40.253 38.487 -0.054 0.000 1.235 139 N HN 0.432 nan 8.380 nan 0.000 0.496 140 K N 1.401 121.764 120.400 -0.063 0.000 2.425 140 K HA 0.390 4.710 4.320 0.000 0.000 0.259 140 K C -0.996 175.589 176.600 -0.025 0.000 0.978 140 K CA -0.668 55.593 56.287 -0.044 0.000 0.883 140 K CB 1.792 34.277 32.500 -0.025 0.000 1.110 140 K HN 0.240 nan 8.250 nan 0.000 0.436 141 V N 2.125 122.027 119.914 -0.019 0.000 2.785 141 V HA 0.271 4.391 4.120 0.000 0.000 0.300 141 V C 0.400 176.493 176.094 -0.001 0.000 1.062 141 V CA -0.682 61.614 62.300 -0.008 0.000 1.029 141 V CB 1.093 32.916 31.823 0.000 0.000 1.024 141 V HN 0.871 nan 8.190 nan 0.000 0.477 142 N N 1.350 120.051 118.700 0.002 0.000 2.946 142 N HA 0.291 5.031 4.740 0.000 0.000 0.213 142 N C 0.578 176.092 175.510 0.007 0.000 1.440 142 N CA 0.541 53.595 53.050 0.006 0.000 0.745 142 N CB 1.057 39.545 38.487 0.002 0.000 1.471 142 N HN 1.011 nan 8.380 nan 0.000 0.569 143 G N 2.359 111.166 108.800 0.012 0.000 2.774 143 G HA2 -0.369 3.591 3.960 0.000 0.000 0.342 143 G HA3 -0.369 3.591 3.960 0.000 0.000 0.342 143 G C 0.547 175.450 174.900 0.006 0.000 1.185 143 G CA 0.777 45.883 45.100 0.011 0.000 0.956 143 G HN 0.569 nan 8.290 nan 0.000 0.561 144 E N 1.996 122.198 120.200 0.003 0.000 2.474 144 E HA 0.173 4.523 4.350 0.000 0.000 0.195 144 E C -0.202 176.397 176.600 -0.002 0.000 1.039 144 E CA 0.250 56.651 56.400 0.000 0.000 0.881 144 E CB 0.294 29.994 29.700 0.000 0.000 0.970 144 E HN 0.504 nan 8.360 nan 0.000 0.486 145 D N 0.651 121.050 120.400 -0.002 0.000 2.181 145 D HA 0.342 4.982 4.640 0.000 0.000 0.248 145 D C -0.504 175.792 176.300 -0.006 0.000 1.020 145 D CA -0.297 53.701 54.000 -0.004 0.000 0.891 145 D CB 1.699 42.498 40.800 -0.002 0.000 1.187 145 D HN -0.101 nan 8.370 nan 0.000 0.443 146 L N 1.824 123.041 121.223 -0.010 0.000 2.476 146 L HA 0.416 4.756 4.340 0.000 0.000 0.269 146 L C -1.776 175.086 176.870 -0.014 0.000 0.965 146 L CA -0.589 54.243 54.840 -0.014 0.000 0.845 146 L CB 1.840 43.887 42.059 -0.019 0.000 1.259 146 L HN 0.223 nan 8.230 nan 0.000 0.403 147 D N 4.230 124.623 120.400 -0.013 0.000 2.492 147 D HA 0.800 5.440 4.640 0.000 0.000 0.248 147 D C -0.547 175.743 176.300 -0.016 0.000 1.101 147 D CA 0.141 54.137 54.000 -0.007 0.000 0.840 147 D CB 2.255 43.060 40.800 0.009 0.000 1.209 147 D HN 0.744 nan 8.370 nan 0.000 0.524 148 A N 1.275 124.081 122.820 -0.022 0.000 2.532 148 A HA 0.896 5.216 4.320 0.000 0.000 0.290 148 A C -0.913 176.656 177.584 -0.024 0.000 1.143 148 A CA -0.584 51.428 52.037 -0.043 0.000 0.728 148 A CB 1.658 20.622 19.000 -0.061 0.000 1.317 148 A HN 0.346 nan 8.150 nan 0.000 0.414 149 S N -0.372 115.309 115.700 -0.031 0.000 2.536 149 S HA 0.580 5.051 4.470 0.000 0.000 0.271 149 S C -0.879 173.746 174.600 0.042 0.000 1.134 149 S CA -0.462 57.753 58.200 0.025 0.000 0.897 149 S CB 1.347 64.623 63.200 0.127 0.000 1.094 149 S HN 1.286 nan 8.310 nan 0.000 0.473 150 I N 0.113 120.718 120.570 0.059 0.000 2.385 150 I HA 0.893 5.063 4.170 0.000 0.000 0.294 150 I C -0.118 176.097 176.117 0.163 0.000 0.988 150 I CA 0.252 61.639 61.300 0.146 0.000 1.265 150 I CB 0.809 38.847 38.000 0.064 0.000 1.388 150 I HN 0.458 nan 8.210 nan 0.000 0.480 151 D N 2.657 123.175 120.400 0.196 0.000 2.838 151 D HA 0.562 5.202 4.640 0.000 0.000 0.334 151 D C -1.446 174.935 176.300 0.134 0.000 1.315 151 D CA -0.306 53.791 54.000 0.162 0.000 0.917 151 D CB 2.291 43.219 40.800 0.215 0.000 1.435 151 D HN 0.643 nan 8.370 nan 0.000 0.517 152 S N -0.315 115.460 115.700 0.124 0.000 2.599 152 S HA 0.711 5.181 4.470 0.000 0.000 0.287 152 S C -1.397 173.305 174.600 0.171 0.000 1.105 152 S CA -0.537 57.728 58.200 0.109 0.000 0.899 152 S CB 1.590 64.828 63.200 0.063 0.000 1.100 152 S HN 0.337 nan 8.310 nan 0.000 0.482 153 F N 1.738 121.672 119.950 -0.026 0.000 2.540 153 F HA 0.615 5.142 4.527 0.000 0.000 0.317 153 F C -1.572 174.207 175.800 -0.035 0.000 1.104 153 F CA -0.958 57.021 58.000 -0.034 0.000 0.913 153 F CB 0.908 39.874 39.000 -0.057 0.000 1.170 153 F HN 0.390 nan 8.300 nan 0.000 0.450 154 L N 7.446 128.190 121.223 -0.798 0.000 2.272 154 L HA 0.424 4.764 4.340 0.000 0.000 0.284 154 L C -0.476 176.044 176.870 -0.584 0.000 1.045 154 L CA -0.438 54.093 54.840 -0.515 0.000 0.842 154 L CB 0.701 42.558 42.059 -0.336 0.000 1.224 154 L HN 0.495 nan 8.230 nan 0.000 0.430 155 I N 3.428 123.835 120.570 -0.271 0.000 2.452 155 I HA 0.026 4.196 4.170 0.000 0.000 0.287 155 I C 0.678 176.731 176.117 -0.107 0.000 1.079 155 I CA -0.010 61.216 61.300 -0.123 0.000 1.387 155 I CB 1.040 39.043 38.000 0.004 0.000 1.404 155 I HN 0.595 nan 8.210 nan 0.000 0.522 156 Q N 5.696 125.437 119.800 -0.098 0.000 2.211 156 Q HA 0.241 4.581 4.340 0.000 0.000 0.231 156 Q C -0.705 175.274 176.000 -0.036 0.000 0.865 156 Q CA 0.229 55.991 55.803 -0.069 0.000 0.997 156 Q CB 0.035 28.731 28.738 -0.070 0.000 1.101 156 Q HN 0.414 nan 8.270 nan 0.000 0.468 157 K N -1.375 119.009 120.400 -0.027 0.000 2.428 157 K HA 0.192 4.512 4.320 0.000 0.000 0.279 157 K C 0.042 176.638 176.600 -0.006 0.000 1.041 157 K CA -0.338 55.941 56.287 -0.012 0.000 0.887 157 K CB 0.952 33.448 32.500 -0.007 0.000 1.535 157 K HN -0.051 nan 8.250 nan 0.000 0.417 158 E N 0.893 121.093 120.200 0.000 0.000 2.094 158 E HA 0.017 4.367 4.350 0.000 0.000 0.193 158 E C -0.213 176.391 176.600 0.006 0.000 0.950 158 E CA 0.951 57.353 56.400 0.004 0.000 0.842 158 E CB 0.365 30.070 29.700 0.007 0.000 0.816 158 E HN 0.437 nan 8.360 nan 0.000 0.465 159 E N -0.057 120.149 120.200 0.009 0.000 2.212 159 E HA 0.503 4.853 4.350 0.000 0.000 0.270 159 E C -1.152 175.451 176.600 0.005 0.000 0.956 159 E CA -0.720 55.687 56.400 0.011 0.000 0.825 159 E CB 1.262 30.974 29.700 0.019 0.000 1.167 159 E HN 0.271 nan 8.360 nan 0.000 0.400 160 I N 2.582 123.152 120.570 0.000 0.000 2.649 160 I HA 0.172 4.343 4.170 0.000 0.000 0.289 160 I C -0.903 175.201 176.117 -0.022 0.000 1.222 160 I CA -0.509 60.780 61.300 -0.018 0.000 1.046 160 I CB 1.780 39.765 38.000 -0.025 0.000 1.272 160 I HN 0.681 nan 8.210 nan 0.000 0.425 161 S N 6.565 122.248 115.700 -0.028 0.000 2.546 161 S HA 0.024 4.494 4.470 0.000 0.000 0.290 161 S C 0.926 175.510 174.600 -0.026 0.000 1.290 161 S CA -0.521 57.675 58.200 -0.007 0.000 1.069 161 S CB 1.273 64.487 63.200 0.024 0.000 0.846 161 S HN 0.730 nan 8.310 nan 0.000 0.495 162 L N 2.796 124.021 121.223 0.003 0.000 2.265 162 L HA -0.043 4.297 4.340 0.000 0.000 0.215 162 L C 2.324 179.205 176.870 0.018 0.000 1.117 162 L CA 1.761 56.600 54.840 -0.002 0.000 0.782 162 L CB -1.031 41.034 42.059 0.011 0.000 0.914 162 L HN 0.977 nan 8.230 nan 0.000 0.441 163 K N -0.348 120.084 120.400 0.052 0.000 2.026 163 K HA -0.255 4.065 4.320 0.000 0.000 0.208 163 K C 2.079 178.724 176.600 0.074 0.000 1.048 163 K CA 1.790 58.150 56.287 0.121 0.000 0.929 163 K CB -0.149 32.461 32.500 0.183 0.000 0.713 163 K HN 0.515 nan 8.250 nan 0.000 0.439 164 E N 0.318 120.414 120.200 -0.173 0.000 2.077 164 E HA -0.206 4.144 4.350 0.000 0.000 0.193 164 E C 2.104 178.509 176.600 -0.326 0.000 0.989 164 E CA 0.780 56.706 56.400 -0.789 0.000 0.800 164 E CB 0.001 29.004 29.700 -1.162 0.000 0.746 164 E HN 0.191 nan 8.360 nan 0.000 0.452 165 L N 1.654 122.784 121.223 -0.154 0.000 1.970 165 L HA -0.208 4.132 4.340 0.000 0.000 0.212 165 L C 2.055 178.867 176.870 -0.096 0.000 1.071 165 L CA 2.344 57.125 54.840 -0.099 0.000 0.751 165 L CB -0.839 41.162 42.059 -0.097 0.000 0.889 165 L HN 0.194 nan 8.230 nan 0.000 0.432 166 D N -1.401 118.984 120.400 -0.024 0.000 2.154 166 D HA -0.328 4.312 4.640 0.000 0.000 0.190 166 D C 2.131 178.425 176.300 -0.010 0.000 1.003 166 D CA 1.854 55.866 54.000 0.020 0.000 0.849 166 D CB -0.317 40.576 40.800 0.155 0.000 0.942 166 D HN 0.326 nan 8.370 nan 0.000 0.446 167 F N 0.861 120.814 119.950 0.006 0.000 2.031 167 F HA -0.106 4.421 4.527 0.000 0.000 0.295 167 F C 2.343 178.087 175.800 -0.093 0.000 1.133 167 F CA 1.609 59.635 58.000 0.042 0.000 1.188 167 F CB -0.082 39.128 39.000 0.350 0.000 0.974 167 F HN -0.139 nan 8.300 nan 0.000 0.473 168 K N 0.019 120.539 120.400 0.200 0.000 2.097 168 K HA -0.160 4.161 4.320 0.000 0.000 0.206 168 K C 1.907 178.530 176.600 0.037 0.000 1.049 168 K CA 1.303 57.702 56.287 0.186 0.000 0.933 168 K CB -0.246 32.496 32.500 0.403 0.000 0.717 168 K HN 0.258 nan 8.250 nan 0.000 0.442 169 I N 1.411 121.857 120.570 -0.207 0.000 2.264 169 I HA -0.267 3.903 4.170 0.000 0.000 0.248 169 I C 2.021 177.951 176.117 -0.311 0.000 1.111 169 I CA 1.618 62.666 61.300 -0.420 0.000 1.382 169 I CB -0.849 36.860 38.000 -0.486 0.000 1.060 169 I HN 0.204 nan 8.210 nan 0.000 0.418 170 R N -0.288 119.953 120.500 -0.432 0.000 2.173 170 R HA -0.013 4.327 4.340 0.000 0.000 0.208 170 R C 2.070 178.121 176.300 -0.415 0.000 1.035 170 R CA 0.157 55.957 56.100 -0.500 0.000 1.004 170 R CB -0.192 29.563 30.300 -0.909 0.000 0.917 170 R HN 0.442 nan 8.270 nan 0.000 0.462 171 Q N 1.445 120.978 119.800 -0.445 0.000 1.956 171 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 171 Q C 2.148 178.073 176.000 -0.126 0.000 0.998 171 Q CA 1.837 57.467 55.803 -0.288 0.000 0.855 171 Q CB 0.034 28.646 28.738 -0.209 0.000 0.928 171 Q HN 0.352 nan 8.270 nan 0.000 0.418 172 Q N 0.014 119.794 119.800 -0.035 0.000 2.082 172 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 172 Q C 2.327 178.336 176.000 0.014 0.000 1.002 172 Q CA 1.692 57.511 55.803 0.027 0.000 0.868 172 Q CB -0.443 28.375 28.738 0.134 0.000 0.931 172 Q HN 0.457 nan 8.270 nan 0.000 0.414 173 L N 0.133 121.357 121.223 0.000 0.000 1.990 173 L HA -0.232 4.108 4.340 0.000 0.000 0.213 173 L C 2.433 179.276 176.870 -0.044 0.000 1.072 173 L CA 1.159 56.018 54.840 0.031 0.000 0.755 173 L CB -0.588 41.405 42.059 -0.111 0.000 0.889 173 L HN 0.102 nan 8.230 nan 0.000 0.432 174 V N 0.207 120.049 119.914 -0.122 0.000 2.867 174 V HA -0.242 3.879 4.120 0.000 0.000 0.260 174 V C 1.282 177.301 176.094 -0.124 0.000 1.099 174 V CA 2.165 64.376 62.300 -0.149 0.000 1.122 174 V CB -0.981 30.754 31.823 -0.148 0.000 0.708 174 V HN 0.644 nan 8.190 nan 0.000 0.490 175 N N -0.965 117.677 118.700 -0.097 0.000 2.257 175 N HA 0.100 4.841 4.740 0.000 0.000 0.200 175 N C 1.134 176.564 175.510 -0.132 0.000 1.163 175 N CA 0.135 53.133 53.050 -0.087 0.000 0.891 175 N CB 0.256 38.707 38.487 -0.060 0.000 1.067 175 N HN 0.377 nan 8.380 nan 0.000 0.497 176 N N -0.516 118.062 118.700 -0.204 0.000 2.166 176 N HA 0.127 4.868 4.740 0.000 0.000 0.213 176 N C -0.473 174.621 175.510 -0.694 0.000 1.222 176 N CA 0.295 53.087 53.050 -0.430 0.000 0.900 176 N CB 0.712 38.892 38.487 -0.512 0.000 1.055 176 N HN 0.235 nan 8.380 nan 0.000 0.515 177 Y N -0.045 120.211 120.300 -0.074 0.000 2.768 177 Y HA 0.271 4.821 4.550 0.000 0.000 0.249 177 Y C 1.178 177.013 175.900 -0.108 0.000 1.146 177 Y CA -0.377 57.673 58.100 -0.084 0.000 1.171 177 Y CB 1.015 39.420 38.460 -0.091 0.000 1.249 177 Y HN -0.002 nan 8.280 nan 0.000 0.567 178 G N 1.629 110.415 108.800 -0.023 0.000 2.321 178 G HA2 -0.335 3.625 3.960 0.000 0.000 0.287 178 G HA3 -0.335 3.625 3.960 0.000 0.000 0.287 178 G C -0.112 174.732 174.900 -0.094 0.000 1.018 178 G CA 0.314 45.386 45.100 -0.047 0.000 0.855 178 G HN 0.278 nan 8.290 nan 0.000 0.507 179 L N -0.501 120.622 121.223 -0.167 0.000 2.416 179 L HA 0.568 4.908 4.340 0.000 0.000 0.272 179 L C 0.986 177.663 176.870 -0.321 0.000 1.161 179 L CA -0.408 54.211 54.840 -0.369 0.000 0.845 179 L CB -0.422 41.317 42.059 -0.533 0.000 1.119 179 L HN 0.620 nan 8.230 nan 0.000 0.464 180 Y N 2.310 122.574 120.300 -0.059 0.000 4.272 180 Y HA -0.248 4.303 4.550 0.000 0.000 0.232 180 Y C 0.074 175.983 175.900 0.016 0.000 1.149 180 Y CA 0.684 58.766 58.100 -0.030 0.000 1.961 180 Y CB -2.222 36.227 38.460 -0.018 0.000 1.611 180 Y HN 0.599 nan 8.280 nan 0.000 0.682 181 K N 0.076 120.532 120.400 0.093 0.000 2.621 181 K HA 0.581 4.901 4.320 0.000 0.000 0.233 181 K C 0.842 177.470 176.600 0.046 0.000 0.972 181 K CA 0.047 56.395 56.287 0.103 0.000 0.988 181 K CB 1.689 34.239 32.500 0.084 0.000 1.187 181 K HN 0.365 nan 8.250 nan 0.000 0.471 182 G N 1.165 109.993 108.800 0.047 0.000 2.709 182 G HA2 -0.359 3.601 3.960 0.000 0.000 0.228 182 G HA3 -0.359 3.601 3.960 0.000 0.000 0.228 182 G C 0.916 175.803 174.900 -0.022 0.000 1.215 182 G CA 0.136 45.244 45.100 0.013 0.000 1.003 182 G HN 0.477 nan 8.290 nan 0.000 0.584 183 T N -0.903 113.625 114.554 -0.044 0.000 3.043 183 T HA 0.331 4.681 4.350 0.000 0.000 0.263 183 T C 1.393 175.997 174.700 -0.160 0.000 1.094 183 T CA 1.543 63.588 62.100 -0.093 0.000 1.127 183 T CB -0.123 68.712 68.868 -0.056 0.000 0.905 183 T HN 1.052 nan 8.240 nan 0.000 0.490 184 S N 3.033 118.666 115.700 -0.112 0.000 2.519 184 S HA 0.227 4.697 4.470 0.000 0.000 0.310 184 S C 0.856 175.358 174.600 -0.163 0.000 1.201 184 S CA -0.231 57.886 58.200 -0.140 0.000 1.179 184 S CB -0.079 63.046 63.200 -0.125 0.000 1.104 184 S HN 0.797 nan 8.310 nan 0.000 0.527 185 K N 2.579 122.832 120.400 -0.245 0.000 2.564 185 K HA 0.068 4.388 4.320 0.000 0.000 0.177 185 K C -1.261 175.344 176.600 0.009 0.000 1.518 185 K CA -0.291 55.931 56.287 -0.109 0.000 1.076 185 K CB 0.201 32.639 32.500 -0.104 0.000 1.335 185 K HN 0.553 nan 8.250 nan 0.000 0.571 186 Y N -0.113 120.215 120.300 0.047 0.000 2.462 186 Y HA 0.663 5.213 4.550 0.000 0.000 0.346 186 Y C 0.442 176.339 175.900 -0.004 0.000 0.976 186 Y CA -0.910 57.212 58.100 0.036 0.000 1.044 186 Y CB 2.773 41.254 38.460 0.034 0.000 1.230 186 Y HN 0.205 nan 8.280 nan 0.000 0.455 187 G N 2.279 111.176 108.800 0.162 0.000 2.341 187 G HA2 0.362 4.322 3.960 0.000 0.000 0.293 187 G HA3 0.362 4.322 3.960 0.000 0.000 0.293 187 G C -2.282 172.636 174.900 0.030 0.000 1.298 187 G CA -1.074 44.060 45.100 0.056 0.000 0.868 187 G HN 0.292 nan 8.290 nan 0.000 0.540 188 K N -0.833 119.563 120.400 -0.008 0.000 2.509 188 K HA 0.651 4.971 4.320 0.000 0.000 0.266 188 K C -1.162 175.408 176.600 -0.051 0.000 0.987 188 K CA -0.769 55.506 56.287 -0.019 0.000 0.868 188 K CB 2.491 34.981 32.500 -0.017 0.000 1.421 188 K HN 0.493 nan 8.250 nan 0.000 0.444 189 I N 2.778 123.312 120.570 -0.060 0.000 2.448 189 I HA 0.360 4.531 4.170 0.000 0.000 0.281 189 I C 0.005 176.070 176.117 -0.086 0.000 1.027 189 I CA -0.754 60.490 61.300 -0.093 0.000 1.111 189 I CB 1.422 39.352 38.000 -0.116 0.000 1.236 189 I HN 0.441 nan 8.210 nan 0.000 0.452 190 I N 7.067 127.585 120.570 -0.086 0.000 2.321 190 I HA 0.528 4.698 4.170 0.000 0.000 0.291 190 I C -0.864 175.190 176.117 -0.105 0.000 0.998 190 I CA -0.385 60.869 61.300 -0.077 0.000 1.227 190 I CB 0.959 38.926 38.000 -0.054 0.000 1.368 190 I HN 0.458 nan 8.210 nan 0.000 0.466 191 I N 7.004 127.514 120.570 -0.099 0.000 2.321 191 I HA 0.350 4.520 4.170 0.000 0.000 0.291 191 I C -0.229 175.837 176.117 -0.085 0.000 0.998 191 I CA -0.612 60.620 61.300 -0.112 0.000 1.227 191 I CB 0.785 38.721 38.000 -0.106 0.000 1.368 191 I HN 0.557 nan 8.210 nan 0.000 0.466 192 N N 6.763 125.409 118.700 -0.091 0.000 2.479 192 N HA 0.409 5.149 4.740 0.000 0.000 0.285 192 N C 0.198 175.677 175.510 -0.051 0.000 1.075 192 N CA -0.363 52.649 53.050 -0.064 0.000 0.967 192 N CB 2.797 41.246 38.487 -0.063 0.000 1.137 192 N HN 0.585 nan 8.380 nan 0.000 0.472 193 L N 0.754 121.956 121.223 -0.035 0.000 2.758 193 L HA 0.235 4.575 4.340 0.000 0.000 0.234 193 L C 0.490 177.350 176.870 -0.017 0.000 1.049 193 L CA 0.386 55.211 54.840 -0.026 0.000 0.908 193 L CB 0.152 42.198 42.059 -0.022 0.000 1.362 193 L HN 0.553 nan 8.230 nan 0.000 0.499 194 K N -2.006 118.385 120.400 -0.014 0.000 2.556 194 K HA 0.284 4.604 4.320 0.000 0.000 0.289 194 K C -0.743 175.853 176.600 -0.008 0.000 1.040 194 K CA -0.849 55.433 56.287 -0.009 0.000 0.894 194 K CB 0.997 33.493 32.500 -0.006 0.000 1.547 194 K HN -0.349 nan 8.250 nan 0.000 0.417 195 D N 1.107 121.505 120.400 -0.004 0.000 2.357 195 D HA -0.140 4.500 4.640 0.000 0.000 0.216 195 D C 0.252 176.550 176.300 -0.003 0.000 0.973 195 D CA 1.501 55.500 54.000 -0.002 0.000 0.912 195 D CB 0.287 41.086 40.800 -0.000 0.000 0.900 195 D HN 0.612 nan 8.370 nan 0.000 0.501 196 E N -0.271 119.926 120.200 -0.005 0.000 3.313 196 E HA 0.042 4.392 4.350 0.000 0.000 0.164 196 E C -0.569 176.026 176.600 -0.007 0.000 0.947 196 E CA -0.373 56.024 56.400 -0.005 0.000 1.390 196 E CB -0.882 28.816 29.700 -0.003 0.000 1.058 196 E HN -0.096 nan 8.360 nan 0.000 0.436 197 N N 1.849 120.542 118.700 -0.010 0.000 2.410 197 N HA 0.293 5.033 4.740 0.000 0.000 0.287 197 N C -1.390 174.108 175.510 -0.020 0.000 1.044 197 N CA -0.188 52.854 53.050 -0.013 0.000 0.881 197 N CB 1.885 40.366 38.487 -0.011 0.000 1.405 197 N HN 0.249 nan 8.380 nan 0.000 0.490 198 K N 0.473 120.860 120.400 -0.021 0.000 2.523 198 K HA 0.513 4.833 4.320 0.000 0.000 0.257 198 K C -1.475 175.107 176.600 -0.029 0.000 0.932 198 K CA -0.802 55.467 56.287 -0.030 0.000 0.812 198 K CB 1.566 34.048 32.500 -0.031 0.000 1.326 198 K HN -0.011 nan 8.250 nan 0.000 0.433 199 V N 1.784 121.675 119.914 -0.037 0.000 2.483 199 V HA 0.337 4.457 4.120 0.000 0.000 0.295 199 V C -0.267 175.802 176.094 -0.041 0.000 1.035 199 V CA -0.635 61.645 62.300 -0.034 0.000 0.896 199 V CB 1.371 33.173 31.823 -0.034 0.000 0.986 199 V HN 0.815 nan 8.190 nan 0.000 0.447 200 E N 3.585 123.766 120.200 -0.033 0.000 2.221 200 E HA 0.697 5.047 4.350 0.000 0.000 0.268 200 E C -1.343 175.239 176.600 -0.030 0.000 0.933 200 E CA -0.687 55.693 56.400 -0.034 0.000 0.809 200 E CB 2.160 31.844 29.700 -0.027 0.000 1.190 200 E HN 0.542 nan 8.360 nan 0.000 0.406 201 I N 2.439 122.991 120.570 -0.030 0.000 2.534 201 I HA 0.131 4.301 4.170 0.000 0.000 0.286 201 I C -0.889 175.225 176.117 -0.004 0.000 1.094 201 I CA -0.886 60.403 61.300 -0.018 0.000 1.055 201 I CB 1.836 39.824 38.000 -0.020 0.000 1.225 201 I HN 0.438 nan 8.210 nan 0.000 0.435 202 D N 5.173 125.574 120.400 0.003 0.000 2.389 202 D HA 0.229 4.869 4.640 0.000 0.000 0.247 202 D C 0.585 176.922 176.300 0.062 0.000 1.128 202 D CA 0.181 54.194 54.000 0.021 0.000 0.884 202 D CB 1.595 42.398 40.800 0.006 0.000 1.194 202 D HN 0.434 nan 8.370 nan 0.000 0.441 203 L N 2.848 124.134 121.223 0.104 0.000 2.375 203 L HA 0.185 4.525 4.340 0.000 0.000 0.215 203 L C 2.428 179.463 176.870 0.276 0.000 1.108 203 L CA 0.611 55.569 54.840 0.195 0.000 0.830 203 L CB -0.039 42.101 42.059 0.135 0.000 0.959 203 L HN 0.630 nan 8.230 nan 0.000 0.457 204 G N -0.663 108.274 108.800 0.227 0.000 2.485 204 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 204 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 204 G C 0.167 175.113 174.900 0.076 0.000 1.115 204 G CA 0.890 46.150 45.100 0.267 0.000 0.751 204 G HN 0.362 nan 8.290 nan 0.000 0.567 205 D N -0.775 119.592 120.400 -0.055 0.000 2.365 205 D HA 0.179 4.819 4.640 0.000 0.000 0.235 205 D C -0.066 176.122 176.300 -0.188 0.000 1.368 205 D CA -0.747 53.086 54.000 -0.277 0.000 1.001 205 D CB 0.270 40.678 40.800 -0.653 0.000 1.364 205 D HN 0.332 nan 8.370 nan 0.000 0.577 206 K N 2.221 122.522 120.400 -0.165 0.000 2.579 206 K HA -0.022 4.298 4.320 0.000 0.000 0.277 206 K C 0.364 176.889 176.600 -0.124 0.000 0.985 206 K CA -0.183 56.052 56.287 -0.086 0.000 1.088 206 K CB 0.047 32.399 32.500 -0.246 0.000 0.836 206 K HN 0.397 nan 8.250 nan 0.000 0.487 207 L N 0.642 121.842 121.223 -0.038 0.000 2.660 207 L HA -0.016 4.324 4.340 0.000 0.000 0.272 207 L C 0.069 176.839 176.870 -0.167 0.000 1.194 207 L CA 0.323 55.118 54.840 -0.076 0.000 0.945 207 L CB -0.467 41.590 42.059 -0.003 0.000 1.212 207 L HN 0.533 nan 8.230 nan 0.000 0.490 208 Q N 2.480 122.093 119.800 -0.311 0.000 2.469 208 Q HA -0.009 4.332 4.340 0.000 0.000 0.279 208 Q C 0.688 176.416 176.000 -0.452 0.000 1.097 208 Q CA 0.690 56.094 55.803 -0.665 0.000 0.951 208 Q CB 0.207 28.554 28.738 -0.651 0.000 1.297 208 Q HN 0.807 nan 8.270 nan 0.000 0.465 209 F N 0.265 120.224 119.950 0.014 0.000 2.365 209 F HA -0.168 4.360 4.527 0.000 0.000 0.300 209 F C 2.164 177.995 175.800 0.052 0.000 1.090 209 F CA 0.826 58.844 58.000 0.031 0.000 1.408 209 F CB -0.544 38.468 39.000 0.019 0.000 1.060 209 F HN 0.612 nan 8.300 nan 0.000 0.534 210 E N 2.612 122.936 120.200 0.207 0.000 2.110 210 E HA -0.269 4.081 4.350 0.000 0.000 0.193 210 E C 1.962 178.626 176.600 0.107 0.000 0.988 210 E CA 1.396 57.894 56.400 0.162 0.000 0.804 210 E CB -0.545 29.230 29.700 0.124 0.000 0.745 210 E HN 0.526 nan 8.360 nan 0.000 0.458 211 R N -0.414 120.124 120.500 0.064 0.000 2.319 211 R HA 0.178 4.518 4.340 0.000 0.000 0.204 211 R C 2.154 178.495 176.300 0.068 0.000 0.954 211 R CA 0.102 56.233 56.100 0.052 0.000 1.066 211 R CB -0.083 30.231 30.300 0.023 0.000 0.991 211 R HN 0.194 nan 8.270 nan 0.000 0.486 212 M N -1.247 118.412 119.600 0.099 0.000 2.394 212 M HA 0.016 4.496 4.480 0.000 0.000 0.264 212 M C 1.786 178.146 176.300 0.101 0.000 1.073 212 M CA 1.256 56.623 55.300 0.112 0.000 1.111 212 M CB 0.169 32.863 32.600 0.156 0.000 1.401 212 M HN 0.351 nan 8.290 nan 0.000 0.448 213 G N -0.234 108.625 108.800 0.100 0.000 2.650 213 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 213 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 213 G C 0.424 175.369 174.900 0.075 0.000 1.136 213 G CA -0.012 45.141 45.100 0.089 0.000 0.789 213 G HN 0.300 nan 8.290 nan 0.000 0.536 214 D N 0.297 120.737 120.400 0.067 0.000 2.378 214 D HA 0.277 4.917 4.640 0.000 0.000 0.238 214 D C 0.254 176.580 176.300 0.043 0.000 1.180 214 D CA 0.330 54.361 54.000 0.052 0.000 0.895 214 D CB 1.603 42.427 40.800 0.040 0.000 1.192 214 D HN 0.207 nan 8.370 nan 0.000 0.438 215 V N -0.246 119.690 119.914 0.036 0.000 3.012 215 V HA 0.625 4.746 4.120 0.000 0.000 0.307 215 V C -1.450 174.655 176.094 0.019 0.000 1.166 215 V CA -0.998 61.319 62.300 0.029 0.000 0.974 215 V CB 2.109 33.956 31.823 0.040 0.000 1.040 215 V HN 0.323 nan 8.190 nan 0.000 0.428 216 L N 2.753 123.982 121.223 0.010 0.000 2.401 216 L HA 0.632 4.972 4.340 0.000 0.000 0.266 216 L C -0.648 176.226 176.870 0.006 0.000 0.991 216 L CA -0.562 54.281 54.840 0.005 0.000 0.818 216 L CB 2.319 44.374 42.059 -0.006 0.000 1.321 216 L HN 0.830 nan 8.230 nan 0.000 0.413 217 N N 1.110 119.813 118.700 0.006 0.000 2.411 217 N HA 0.157 4.897 4.740 0.000 0.000 0.259 217 N C 0.966 176.478 175.510 0.004 0.000 1.103 217 N CA -0.140 52.914 53.050 0.007 0.000 0.954 217 N CB 1.398 39.889 38.487 0.007 0.000 1.085 217 N HN 0.452 nan 8.380 nan 0.000 0.485 218 S N 2.625 118.328 115.700 0.005 0.000 2.372 218 S HA -0.210 4.260 4.470 0.000 0.000 0.227 218 S C 1.568 176.170 174.600 0.004 0.000 1.044 218 S CA 1.298 59.502 58.200 0.006 0.000 1.050 218 S CB -0.026 63.176 63.200 0.005 0.000 0.901 218 S HN 0.593 nan 8.310 nan 0.000 0.447 219 K N 0.555 120.956 120.400 0.002 0.000 2.211 219 K HA -0.130 4.190 4.320 0.000 0.000 0.204 219 K C 1.208 177.807 176.600 -0.002 0.000 1.047 219 K CA 1.347 57.634 56.287 0.001 0.000 0.935 219 K CB -0.245 32.256 32.500 0.001 0.000 0.728 219 K HN 0.331 nan 8.250 nan 0.000 0.452 220 D N 0.542 120.940 120.400 -0.003 0.000 2.317 220 D HA -0.026 4.615 4.640 0.000 0.000 0.211 220 D C 0.582 176.874 176.300 -0.014 0.000 0.966 220 D CA 0.648 54.644 54.000 -0.007 0.000 0.876 220 D CB 0.060 40.857 40.800 -0.005 0.000 0.927 220 D HN 0.185 nan 8.370 nan 0.000 0.519 221 I N 1.995 122.556 120.570 -0.015 0.000 2.349 221 I HA 0.064 4.234 4.170 0.000 0.000 0.302 221 I C 1.850 177.945 176.117 -0.037 0.000 1.180 221 I CA -0.190 61.093 61.300 -0.028 0.000 1.405 221 I CB 0.379 38.364 38.000 -0.025 0.000 1.474 221 I HN -0.166 nan 8.210 nan 0.000 0.632 222 R N 4.653 125.128 120.500 -0.041 0.000 2.133 222 R HA -0.119 4.221 4.340 0.000 0.000 0.245 222 R C 0.800 177.051 176.300 -0.081 0.000 1.137 222 R CA 1.663 57.735 56.100 -0.046 0.000 0.947 222 R CB 0.095 30.371 30.300 -0.041 0.000 0.865 222 R HN 0.790 nan 8.270 nan 0.000 0.437 223 G N -1.774 106.953 108.800 -0.122 0.000 2.325 223 G HA2 0.304 4.264 3.960 0.000 0.000 0.297 223 G HA3 0.304 4.264 3.960 0.000 0.000 0.297 223 G C -1.440 173.309 174.900 -0.253 0.000 1.448 223 G CA -0.770 44.209 45.100 -0.203 0.000 0.838 223 G HN 0.114 nan 8.290 nan 0.000 0.579 224 I N 0.533 120.916 120.570 -0.313 0.000 2.437 224 I HA 0.597 4.767 4.170 0.000 0.000 0.298 224 I C 0.155 176.051 176.117 -0.368 0.000 0.984 224 I CA -0.719 60.401 61.300 -0.300 0.000 1.214 224 I CB 1.942 39.766 38.000 -0.293 0.000 1.365 224 I HN 0.310 nan 8.210 nan 0.000 0.469 225 S N 4.225 119.780 115.700 -0.242 0.000 2.605 225 S HA 0.597 5.067 4.470 0.000 0.000 0.308 225 S C -0.673 173.857 174.600 -0.116 0.000 1.113 225 S CA -0.487 57.623 58.200 -0.151 0.000 1.049 225 S CB 1.752 64.920 63.200 -0.054 0.000 1.001 225 S HN 0.314 nan 8.310 nan 0.000 0.480 226 V N 4.075 123.923 119.914 -0.109 0.000 2.531 226 V HA 0.556 4.676 4.120 0.000 0.000 0.301 226 V C -0.328 175.701 176.094 -0.108 0.000 1.034 226 V CA -0.557 61.668 62.300 -0.125 0.000 0.865 226 V CB 2.115 33.830 31.823 -0.180 0.000 0.995 226 V HN 0.879 nan 8.190 nan 0.000 0.424 227 T N 6.101 120.607 114.554 -0.081 0.000 2.829 227 T HA 0.669 5.019 4.350 0.000 0.000 0.280 227 T C -0.404 174.259 174.700 -0.062 0.000 0.999 227 T CA -0.288 61.772 62.100 -0.066 0.000 0.983 227 T CB 1.601 70.448 68.868 -0.035 0.000 0.968 227 T HN 0.402 nan 8.240 nan 0.000 0.446 228 I N 3.925 124.455 120.570 -0.067 0.000 2.466 228 I HA 0.283 4.453 4.170 0.000 0.000 0.279 228 I C -0.686 175.414 176.117 -0.028 0.000 1.033 228 I CA -0.873 60.391 61.300 -0.060 0.000 1.123 228 I CB 1.144 39.082 38.000 -0.103 0.000 1.237 228 I HN 0.599 nan 8.210 nan 0.000 0.460 229 N N 6.024 124.733 118.700 0.014 0.000 2.458 229 N HA 0.603 5.343 4.740 0.000 0.000 0.271 229 N C -0.778 174.750 175.510 0.029 0.000 1.210 229 N CA -0.670 52.401 53.050 0.034 0.000 0.978 229 N CB 0.797 39.325 38.487 0.067 0.000 1.206 229 N HN 0.479 nan 8.380 nan 0.000 0.536 230 Q N 0.000 119.819 119.800 0.032 0.000 2.315 230 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 230 Q CA 0.000 55.807 55.803 0.008 0.000 1.022 230 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481