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 3gsl_1_A DATA FIRST_RESID 60 DATA SEQUENCE SMEYEEITLE RGNSGLGFSI AGGTDNPHIG DDPSIFITKI IPGGAAAQDG DATA SEQUENCE RLRVNDSILF VNEVDVREVT HSAAVEALKE AGSIVRLYVM RRKPPAEKVM DATA SEQUENCE EIKLIKGPKG LGFSIAGGVG NQHIPGDNSI YVTKIIEGGA AHKDGRLQIG DATA SEQUENCE DKILAVNSVG LEDVMHEDAV AALKNTYDVV YLKVAKPSNA ETMA 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.583 174.600 -0.029 0.000 1.055 60 S CA 0.000 58.202 58.200 0.003 0.000 1.107 60 S CB 0.000 63.202 63.200 0.003 0.000 0.593 61 M N 2.223 121.797 119.600 -0.044 0.000 2.211 61 M HA 0.405 4.889 4.480 0.006 0.000 0.356 61 M C 0.130 176.293 176.300 -0.228 0.000 1.216 61 M CA 0.350 55.547 55.300 -0.172 0.000 1.134 61 M CB 0.973 33.436 32.600 -0.229 0.000 1.564 61 M HN 0.463 nan 8.290 nan 0.000 0.463 62 E N 2.864 122.870 120.200 -0.325 0.000 2.158 62 E HA 0.360 4.714 4.350 0.006 0.000 0.271 62 E C -1.923 174.434 176.600 -0.406 0.000 0.911 62 E CA -0.524 55.735 56.400 -0.235 0.000 0.767 62 E CB 1.139 30.764 29.700 -0.125 0.000 1.120 62 E HN 0.518 nan 8.360 nan 0.000 0.405 63 Y N 2.149 122.394 120.300 -0.091 0.000 2.409 63 Y HA 0.404 4.958 4.550 0.007 0.000 0.339 63 Y C 0.009 175.730 175.900 -0.298 0.000 1.033 63 Y CA -0.749 57.218 58.100 -0.221 0.000 1.094 63 Y CB 1.946 40.309 38.460 -0.162 0.000 1.210 63 Y HN 0.544 nan 8.280 nan 0.000 0.456 64 E N 1.894 121.900 120.200 -0.322 0.000 2.304 64 E HA 0.180 4.533 4.350 0.006 0.000 0.277 64 E C -1.701 174.690 176.600 -0.348 0.000 0.898 64 E CA -0.711 55.534 56.400 -0.260 0.000 0.764 64 E CB 1.492 31.105 29.700 -0.145 0.000 1.216 64 E HN 0.739 nan 8.360 nan 0.000 0.419 65 E N 5.133 125.231 120.200 -0.170 0.000 2.194 65 E HA 0.268 4.622 4.350 0.006 0.000 0.284 65 E C -0.794 175.808 176.600 0.004 0.000 1.035 65 E CA -0.342 56.062 56.400 0.007 0.000 0.836 65 E CB 0.695 30.504 29.700 0.182 0.000 1.070 65 E HN 0.440 nan 8.360 nan 0.000 0.401 66 I N 4.218 124.791 120.570 0.005 0.000 2.382 66 I HA 0.167 4.340 4.170 0.006 0.000 0.285 66 I C -0.359 175.777 176.117 0.033 0.000 1.007 66 I CA -0.510 60.790 61.300 0.001 0.000 1.142 66 I CB 1.927 39.905 38.000 -0.036 0.000 1.289 66 I HN 0.365 nan 8.210 nan 0.000 0.453 67 T N 7.512 122.088 114.554 0.037 0.000 2.749 67 T HA 0.587 4.941 4.350 0.006 0.000 0.287 67 T C -0.145 174.584 174.700 0.047 0.000 0.970 67 T CA -0.358 61.770 62.100 0.047 0.000 0.980 67 T CB 0.704 69.597 68.868 0.041 0.000 0.924 67 T HN 0.274 nan 8.240 nan 0.000 0.456 68 L N 2.591 123.852 121.223 0.063 0.000 2.346 68 L HA 0.526 4.870 4.340 0.006 0.000 0.274 68 L C 0.363 177.268 176.870 0.058 0.000 1.007 68 L CA -0.936 53.945 54.840 0.069 0.000 0.818 68 L CB 2.140 44.266 42.059 0.112 0.000 1.284 68 L HN 0.575 nan 8.230 nan 0.000 0.424 69 E N 3.560 123.788 120.200 0.046 0.000 2.115 69 E HA 0.168 4.522 4.350 0.006 0.000 0.282 69 E C -0.274 176.345 176.600 0.031 0.000 0.987 69 E CA -0.724 55.696 56.400 0.034 0.000 0.797 69 E CB 1.014 30.729 29.700 0.025 0.000 1.086 69 E HN 0.393 nan 8.360 nan 0.000 0.397 70 R N 2.857 123.372 120.500 0.025 0.000 2.638 70 R HA 0.070 4.414 4.340 0.006 0.000 0.268 70 R C 0.016 176.318 176.300 0.005 0.000 1.006 70 R CA 0.665 56.771 56.100 0.010 0.000 1.088 70 R CB 0.449 30.749 30.300 0.001 0.000 0.950 70 R HN 0.603 nan 8.270 nan 0.000 0.419 71 G N 1.658 110.456 108.800 -0.003 0.000 2.887 71 G HA2 0.069 4.032 3.960 0.006 0.000 0.277 71 G HA3 0.069 4.032 3.960 0.006 0.000 0.277 71 G C 0.054 174.947 174.900 -0.011 0.000 1.346 71 G CA -0.681 44.417 45.100 -0.003 0.000 1.058 71 G HN 0.661 nan 8.290 nan 0.000 0.535 72 N N 0.028 118.723 118.700 -0.008 0.000 2.289 72 N HA -0.122 4.622 4.740 0.006 0.000 0.184 72 N C 2.071 177.571 175.510 -0.018 0.000 1.016 72 N CA 1.581 54.625 53.050 -0.011 0.000 0.872 72 N CB 0.005 38.487 38.487 -0.007 0.000 0.973 72 N HN 0.424 nan 8.380 nan 0.000 0.433 73 S N -1.271 114.417 115.700 -0.021 0.000 2.575 73 S HA 0.554 5.028 4.470 0.006 0.000 0.237 73 S C 0.938 175.507 174.600 -0.051 0.000 0.975 73 S CA 0.020 58.203 58.200 -0.030 0.000 0.960 73 S CB 0.334 63.521 63.200 -0.023 0.000 0.822 73 S HN 0.493 nan 8.310 nan 0.000 0.472 74 G N 1.703 110.471 108.800 -0.053 0.000 2.482 74 G HA2 -0.200 3.764 3.960 0.006 0.000 0.214 74 G HA3 -0.200 3.764 3.960 0.006 0.000 0.214 74 G C 0.138 174.986 174.900 -0.085 0.000 1.271 74 G CA -0.271 44.779 45.100 -0.084 0.000 0.944 74 G HN 0.386 nan 8.290 nan 0.000 0.568 75 L N 1.472 122.598 121.223 -0.162 0.000 2.375 75 L HA 0.416 4.760 4.340 0.006 0.000 0.215 75 L C 2.133 178.971 176.870 -0.052 0.000 1.108 75 L CA 1.172 55.946 54.840 -0.111 0.000 0.830 75 L CB -0.283 41.669 42.059 -0.179 0.000 0.959 75 L HN 2.259 nan 8.230 nan 0.000 0.457 76 G N 0.771 109.476 108.800 -0.159 0.000 2.270 76 G HA2 -0.246 3.718 3.960 0.006 0.000 0.224 76 G HA3 -0.246 3.718 3.960 0.006 0.000 0.224 76 G C -0.226 174.740 174.900 0.110 0.000 1.079 76 G CA 0.032 45.122 45.100 -0.016 0.000 0.807 76 G HN 0.308 nan 8.290 nan 0.000 0.492 77 F N -1.894 118.060 119.950 0.007 0.000 2.713 77 F HA 0.856 5.385 4.527 0.004 0.000 0.311 77 F C -0.355 175.451 175.800 0.011 0.000 1.141 77 F CA -1.324 56.681 58.000 0.008 0.000 0.939 77 F CB 0.747 39.751 39.000 0.006 0.000 1.325 77 F HN 0.151 nan 8.300 nan 0.000 0.453 78 S N 1.812 117.682 115.700 0.283 0.000 2.501 78 S HA 0.847 5.321 4.470 0.006 0.000 0.301 78 S C -0.560 174.197 174.600 0.263 0.000 1.096 78 S CA -0.708 57.600 58.200 0.180 0.000 1.063 78 S CB 1.517 64.781 63.200 0.107 0.000 1.042 78 S HN 0.785 nan 8.310 nan 0.000 0.494 79 I N -0.639 120.064 120.570 0.221 0.000 2.740 79 I HA 1.012 5.186 4.170 0.006 0.000 0.303 79 I C -0.579 175.677 176.117 0.232 0.000 1.044 79 I CA -1.261 60.166 61.300 0.211 0.000 1.064 79 I CB 1.919 40.045 38.000 0.210 0.000 1.249 79 I HN 0.642 nan 8.210 nan 0.000 0.433 80 A N 2.948 125.859 122.820 0.151 0.000 2.515 80 A HA 1.007 5.331 4.320 0.006 0.000 0.298 80 A C -0.151 177.546 177.584 0.189 0.000 1.059 80 A CA -0.092 52.019 52.037 0.124 0.000 0.698 80 A CB 1.296 20.278 19.000 -0.030 0.000 1.289 80 A HN 1.935 nan 8.150 nan 0.000 0.404 81 G N -0.642 108.290 108.800 0.220 0.000 2.343 81 G HA2 0.661 4.625 3.960 0.006 0.000 0.562 81 G HA3 0.661 4.625 3.960 0.006 0.000 0.562 81 G C 0.368 175.425 174.900 0.262 0.000 1.269 81 G CA 0.502 45.761 45.100 0.264 0.000 1.011 81 G HN 3.016 nan 8.290 nan 0.000 0.498 82 G N -2.881 106.025 108.800 0.177 0.000 2.335 82 G HA2 0.555 4.518 3.960 0.006 0.000 0.592 82 G HA3 0.555 4.518 3.960 0.006 0.000 0.592 82 G C 0.845 175.798 174.900 0.088 0.000 1.442 82 G CA 0.824 46.002 45.100 0.129 0.000 0.976 82 G HN 2.382 nan 8.290 nan 0.000 0.652 83 T N -2.291 112.298 114.554 0.058 0.000 2.977 83 T HA -0.070 4.283 4.350 0.006 0.000 0.271 83 T C 1.462 176.187 174.700 0.042 0.000 1.105 83 T CA 2.328 64.453 62.100 0.041 0.000 1.116 83 T CB -0.174 68.709 68.868 0.025 0.000 0.878 83 T HN 0.833 nan 8.240 nan 0.000 0.509 84 D N 0.217 120.648 120.400 0.051 0.000 2.379 84 D HA 0.039 4.682 4.640 0.006 0.000 0.208 84 D C 0.699 177.019 176.300 0.033 0.000 1.065 84 D CA -0.183 53.841 54.000 0.040 0.000 0.848 84 D CB -0.406 40.420 40.800 0.044 0.000 0.949 84 D HN 0.598 nan 8.370 nan 0.000 0.509 85 N N 0.382 119.108 118.700 0.043 0.000 2.679 85 N HA 0.140 4.883 4.740 0.006 0.000 0.240 85 N C -2.855 172.689 175.510 0.057 0.000 1.537 85 N CA -0.902 52.164 53.050 0.026 0.000 0.793 85 N CB 0.930 39.406 38.487 -0.017 0.000 1.391 85 N HN -0.248 nan 8.380 nan 0.000 0.524 86 P HA -0.103 nan 4.420 nan 0.000 0.259 86 P C 0.297 177.659 177.300 0.104 0.000 1.163 86 P CA 0.560 63.720 63.100 0.099 0.000 0.760 86 P CB 0.473 32.206 31.700 0.055 0.000 0.762 87 H N 4.092 123.209 119.070 0.078 0.000 2.491 87 H HA 0.035 4.593 4.556 0.004 0.000 0.290 87 H C 0.988 176.255 175.328 -0.101 0.000 1.050 87 H CA 1.395 57.443 56.048 0.001 0.000 1.309 87 H CB 0.006 29.801 29.762 0.056 0.000 1.392 87 H HN 0.398 nan 8.280 nan 0.000 0.554 88 I N -0.201 120.279 120.570 -0.150 0.000 3.376 88 I HA 0.260 4.434 4.170 0.006 0.000 0.326 88 I C -0.270 175.784 176.117 -0.105 0.000 1.538 88 I CA 0.269 61.432 61.300 -0.229 0.000 0.989 88 I CB 0.008 37.837 38.000 -0.285 0.000 1.413 88 I HN 0.412 nan 8.210 nan 0.000 0.547 89 G N 2.247 111.012 108.800 -0.058 0.000 3.413 89 G HA2 -0.238 3.725 3.960 0.006 0.000 0.556 89 G HA3 -0.238 3.725 3.960 0.006 0.000 0.556 89 G C 0.191 175.086 174.900 -0.009 0.000 0.870 89 G CA 0.353 45.434 45.100 -0.031 0.000 0.729 89 G HN 0.675 nan 8.290 nan 0.000 0.428 90 D N 0.183 120.589 120.400 0.010 0.000 3.328 90 D HA -0.214 4.429 4.640 0.006 0.000 0.215 90 D C 0.452 176.774 176.300 0.036 0.000 1.170 90 D CA 2.160 56.170 54.000 0.016 0.000 2.173 90 D CB -1.367 39.435 40.800 0.004 0.000 1.262 90 D HN 0.986 nan 8.370 nan 0.000 0.512 91 D N 1.820 122.253 120.400 0.054 0.000 2.363 91 D HA 0.143 4.787 4.640 0.006 0.000 0.263 91 D C -1.728 174.658 176.300 0.142 0.000 1.258 91 D CA -0.840 53.220 54.000 0.101 0.000 0.907 91 D CB 1.087 41.983 40.800 0.159 0.000 1.107 91 D HN 0.210 nan 8.370 nan 0.000 0.495 92 P HA 0.094 nan 4.420 nan 0.000 0.258 92 P C -0.287 177.040 177.300 0.046 0.000 1.416 92 P CA -0.328 62.819 63.100 0.078 0.000 0.927 92 P CB 0.174 31.895 31.700 0.036 0.000 1.444 93 S N 1.170 116.881 115.700 0.017 0.000 2.572 93 S HA 0.186 4.660 4.470 0.006 0.000 0.279 93 S C 0.679 175.127 174.600 -0.253 0.000 1.341 93 S CA -0.130 57.934 58.200 -0.228 0.000 1.043 93 S CB 0.246 63.130 63.200 -0.527 0.000 0.887 93 S HN 0.023 nan 8.310 nan 0.000 0.516 94 I N 3.626 124.024 120.570 -0.287 0.000 2.363 94 I HA 0.244 4.418 4.170 0.006 0.000 0.292 94 I C -0.367 175.564 176.117 -0.311 0.000 1.075 94 I CA -0.043 61.161 61.300 -0.160 0.000 1.333 94 I CB -0.981 36.963 38.000 -0.093 0.000 1.415 94 I HN 0.409 nan 8.210 nan 0.000 0.502 95 F N 5.655 125.558 119.950 -0.078 0.000 2.422 95 F HA 0.443 4.975 4.527 0.009 0.000 0.333 95 F C 0.688 176.405 175.800 -0.139 0.000 1.095 95 F CA -0.860 57.054 58.000 -0.143 0.000 1.038 95 F CB 1.235 40.078 39.000 -0.263 0.000 1.156 95 F HN 0.161 nan 8.300 nan 0.000 0.483 96 I N 2.099 122.704 120.570 0.057 0.000 2.471 96 I HA 0.072 4.246 4.170 0.006 0.000 0.286 96 I C 1.184 177.319 176.117 0.030 0.000 1.079 96 I CA 0.195 61.504 61.300 0.014 0.000 1.398 96 I CB 0.646 38.593 38.000 -0.088 0.000 1.403 96 I HN 0.774 nan 8.210 nan 0.000 0.530 97 T N 2.244 116.823 114.554 0.043 0.000 2.985 97 T HA 0.203 4.557 4.350 0.006 0.000 0.254 97 T C 0.483 175.216 174.700 0.055 0.000 1.021 97 T CA -0.188 61.926 62.100 0.024 0.000 0.957 97 T CB 0.622 69.493 68.868 0.005 0.000 1.047 97 T HN 0.602 nan 8.240 nan 0.000 0.511 98 K N 0.510 120.961 120.400 0.085 0.000 2.557 98 K HA 0.502 4.825 4.320 0.006 0.000 0.261 98 K C -2.094 174.579 176.600 0.122 0.000 0.932 98 K CA -0.939 55.399 56.287 0.086 0.000 0.829 98 K CB 1.829 34.375 32.500 0.076 0.000 1.358 98 K HN -0.023 nan 8.250 nan 0.000 0.430 99 I N 5.419 126.044 120.570 0.092 0.000 2.354 99 I HA 0.261 4.435 4.170 0.006 0.000 0.286 99 I C 0.043 176.209 176.117 0.083 0.000 1.007 99 I CA -0.844 60.520 61.300 0.107 0.000 1.167 99 I CB 1.145 39.185 38.000 0.067 0.000 1.320 99 I HN 0.587 nan 8.210 nan 0.000 0.458 100 I N 8.438 129.062 120.570 0.090 0.000 2.517 100 I HA 0.156 4.330 4.170 0.006 0.000 0.285 100 I C -1.939 174.204 176.117 0.045 0.000 1.106 100 I CA -1.996 59.336 61.300 0.054 0.000 1.402 100 I CB -0.238 37.785 38.000 0.037 0.000 1.399 100 I HN 0.121 nan 8.210 nan 0.000 0.535 101 P HA 0.109 nan 4.420 nan 0.000 0.264 101 P C 0.994 178.308 177.300 0.024 0.000 1.183 101 P CA 0.725 63.841 63.100 0.027 0.000 0.763 101 P CB 0.582 32.295 31.700 0.021 0.000 0.807 102 G N 1.782 110.596 108.800 0.023 0.000 2.234 102 G HA2 -0.199 3.765 3.960 0.006 0.000 0.260 102 G HA3 -0.199 3.765 3.960 0.006 0.000 0.260 102 G C 0.698 175.611 174.900 0.022 0.000 0.987 102 G CA 0.018 45.130 45.100 0.020 0.000 0.625 102 G HN 0.899 nan 8.290 nan 0.000 0.532 103 G N -0.724 108.094 108.800 0.029 0.000 2.621 103 G HA2 0.635 4.599 3.960 0.006 0.000 0.271 103 G HA3 0.635 4.599 3.960 0.006 0.000 0.271 103 G C 1.359 176.286 174.900 0.044 0.000 1.236 103 G CA 0.991 46.110 45.100 0.032 0.000 0.958 103 G HN 1.257 nan 8.290 nan 0.000 0.512 104 A N -0.104 122.746 122.820 0.050 0.000 1.877 104 A HA 0.140 4.464 4.320 0.006 0.000 0.216 104 A C 2.785 180.419 177.584 0.083 0.000 1.186 104 A CA 2.627 54.700 52.037 0.060 0.000 0.620 104 A CB -1.007 18.029 19.000 0.060 0.000 0.822 104 A HN 1.324 nan 8.150 nan 0.000 0.443 105 A N -0.071 122.830 122.820 0.135 0.000 1.883 105 A HA 0.083 4.406 4.320 0.006 0.000 0.217 105 A C 2.540 180.171 177.584 0.077 0.000 1.186 105 A CA 2.463 54.584 52.037 0.141 0.000 0.624 105 A CB -1.144 18.012 19.000 0.260 0.000 0.822 105 A HN 1.122 nan 8.150 nan 0.000 0.444 106 A N -0.965 121.900 122.820 0.074 0.000 1.877 106 A HA -0.224 4.100 4.320 0.006 0.000 0.216 106 A C 2.153 179.758 177.584 0.034 0.000 1.186 106 A CA 1.694 53.760 52.037 0.047 0.000 0.620 106 A CB -0.623 18.404 19.000 0.045 0.000 0.822 106 A HN 0.657 nan 8.150 nan 0.000 0.443 107 Q N -0.760 119.061 119.800 0.035 0.000 2.084 107 Q HA -0.200 4.143 4.340 0.006 0.000 0.202 107 Q C 1.896 177.910 176.000 0.023 0.000 0.978 107 Q CA 1.457 57.276 55.803 0.026 0.000 0.844 107 Q CB -0.264 28.490 28.738 0.025 0.000 0.898 107 Q HN 0.790 nan 8.270 nan 0.000 0.426 108 D N -0.835 119.582 120.400 0.028 0.000 2.097 108 D HA -0.162 4.482 4.640 0.006 0.000 0.195 108 D C 1.310 177.618 176.300 0.013 0.000 0.989 108 D CA 1.787 55.800 54.000 0.022 0.000 0.827 108 D CB 0.094 40.910 40.800 0.028 0.000 0.966 108 D HN 0.427 nan 8.370 nan 0.000 0.456 109 G N 0.600 109.408 108.800 0.013 0.000 2.199 109 G HA2 -0.319 3.645 3.960 0.006 0.000 0.254 109 G HA3 -0.319 3.645 3.960 0.006 0.000 0.254 109 G C 1.365 176.261 174.900 -0.007 0.000 0.982 109 G CA 0.536 45.639 45.100 0.005 0.000 0.632 109 G HN 0.406 nan 8.290 nan 0.000 0.529 110 R N -0.939 119.553 120.500 -0.014 0.000 2.140 110 R HA 0.319 4.663 4.340 0.006 0.000 0.213 110 R C 1.250 177.520 176.300 -0.050 0.000 1.059 110 R CA 0.321 56.404 56.100 -0.029 0.000 1.000 110 R CB 0.036 30.318 30.300 -0.029 0.000 0.910 110 R HN 0.377 nan 8.270 nan 0.000 0.455 111 L N 1.927 123.114 121.223 -0.061 0.000 2.426 111 L HA 0.114 4.458 4.340 0.006 0.000 0.271 111 L C -0.383 176.440 176.870 -0.079 0.000 1.169 111 L CA 0.581 55.357 54.840 -0.107 0.000 0.836 111 L CB 0.522 42.479 42.059 -0.170 0.000 1.112 111 L HN 0.003 nan 8.230 nan 0.000 0.465 112 R N 3.105 123.554 120.500 -0.086 0.000 2.744 112 R HA 0.566 4.910 4.340 0.006 0.000 0.279 112 R C -1.172 175.105 176.300 -0.040 0.000 0.977 112 R CA -1.234 54.837 56.100 -0.048 0.000 0.906 112 R CB 1.511 31.791 30.300 -0.034 0.000 1.197 112 R HN 0.373 nan 8.270 nan 0.000 0.463 113 V N 2.640 122.548 119.914 -0.010 0.000 2.814 113 V HA -0.143 3.980 4.120 0.006 0.000 0.307 113 V C 0.881 176.991 176.094 0.028 0.000 1.089 113 V CA 1.251 63.558 62.300 0.012 0.000 1.212 113 V CB -0.033 31.804 31.823 0.023 0.000 0.912 113 V HN 1.027 nan 8.190 nan 0.000 0.497 114 N N 0.367 119.107 118.700 0.066 0.000 2.980 114 N HA -0.153 4.590 4.740 0.006 0.000 0.219 114 N C -0.159 175.457 175.510 0.177 0.000 0.883 114 N CA 0.925 54.057 53.050 0.138 0.000 1.018 114 N CB -0.671 37.860 38.487 0.073 0.000 1.041 114 N HN 0.785 nan 8.380 nan 0.000 0.592 115 D N 0.641 121.071 120.400 0.050 0.000 2.423 115 D HA 0.183 4.827 4.640 0.006 0.000 0.238 115 D C 0.132 176.396 176.300 -0.061 0.000 1.142 115 D CA 0.682 54.663 54.000 -0.031 0.000 0.884 115 D CB 1.045 41.781 40.800 -0.107 0.000 1.199 115 D HN 0.080 nan 8.370 nan 0.000 0.438 116 S N 1.561 117.159 115.700 -0.170 0.000 2.449 116 S HA 0.463 4.937 4.470 0.006 0.000 0.310 116 S C -0.277 174.177 174.600 -0.243 0.000 1.096 116 S CA -0.872 57.110 58.200 -0.363 0.000 1.095 116 S CB 0.225 63.115 63.200 -0.517 0.000 1.007 116 S HN 0.284 nan 8.310 nan 0.000 0.474 117 I N 6.801 127.232 120.570 -0.232 0.000 2.322 117 I HA 0.157 4.330 4.170 0.006 0.000 0.292 117 I C 0.802 176.830 176.117 -0.148 0.000 1.060 117 I CA -0.190 61.030 61.300 -0.134 0.000 1.309 117 I CB 0.768 38.710 38.000 -0.097 0.000 1.415 117 I HN 0.676 nan 8.210 nan 0.000 0.492 118 L N 5.986 127.159 121.223 -0.083 0.000 2.253 118 L HA 0.247 4.591 4.340 0.006 0.000 0.205 118 L C -0.100 176.378 176.870 -0.654 0.000 1.078 118 L CA 0.794 55.446 54.840 -0.314 0.000 0.805 118 L CB 0.042 42.030 42.059 -0.118 0.000 0.963 118 L HN 0.382 nan 8.230 nan 0.000 0.459 119 F N -1.358 118.644 119.950 0.088 0.000 2.588 119 F HA 0.493 5.024 4.527 0.007 0.000 0.310 119 F C -0.514 175.323 175.800 0.061 0.000 1.082 119 F CA -0.944 57.086 58.000 0.051 0.000 0.929 119 F CB 1.932 40.940 39.000 0.013 0.000 1.254 119 F HN -0.526 nan 8.300 nan 0.000 0.455 120 V N 3.736 123.777 119.914 0.212 0.000 2.349 120 V HA 0.332 4.456 4.120 0.006 0.000 0.284 120 V C 0.081 176.249 176.094 0.124 0.000 1.014 120 V CA -0.820 61.567 62.300 0.145 0.000 0.826 120 V CB 0.575 32.456 31.823 0.096 0.000 1.009 120 V HN 0.925 nan 8.190 nan 0.000 0.431 121 N N 3.840 122.606 118.700 0.110 0.000 1.347 121 N HA -0.248 4.496 4.740 0.006 0.000 0.141 121 N C 1.042 176.583 175.510 0.052 0.000 0.677 121 N CA 1.979 55.069 53.050 0.066 0.000 1.016 121 N CB -0.413 38.102 38.487 0.048 0.000 1.268 121 N HN 0.716 nan 8.380 nan 0.000 0.487 122 E N 0.993 121.215 120.200 0.036 0.000 2.479 122 E HA 0.183 4.537 4.350 0.006 0.000 0.193 122 E C -0.111 176.537 176.600 0.079 0.000 1.049 122 E CA 0.135 56.546 56.400 0.017 0.000 0.870 122 E CB 0.220 29.917 29.700 -0.005 0.000 0.944 122 E HN 0.297 nan 8.360 nan 0.000 0.492 123 V N 2.480 122.463 119.914 0.115 0.000 2.498 123 V HA 0.077 4.200 4.120 0.006 0.000 0.279 123 V C 0.206 176.423 176.094 0.205 0.000 1.048 123 V CA -0.740 61.633 62.300 0.122 0.000 0.967 123 V CB 1.375 33.239 31.823 0.069 0.000 0.988 123 V HN -0.049 nan 8.190 nan 0.000 0.473 124 D N 4.197 124.698 120.400 0.167 0.000 2.347 124 D HA 0.246 4.889 4.640 0.006 0.000 0.235 124 D C 0.384 176.610 176.300 -0.125 0.000 1.149 124 D CA -0.322 53.700 54.000 0.036 0.000 0.850 124 D CB 1.621 42.494 40.800 0.122 0.000 1.061 124 D HN 0.413 nan 8.370 nan 0.000 0.487 125 V N 2.072 121.840 119.914 -0.244 0.000 3.043 125 V HA 0.345 4.469 4.120 0.006 0.000 0.357 125 V C 1.556 177.518 176.094 -0.219 0.000 1.372 125 V CA -0.372 61.825 62.300 -0.171 0.000 1.214 125 V CB -0.191 31.567 31.823 -0.109 0.000 1.224 125 V HN 0.324 nan 8.190 nan 0.000 0.507 126 R N 1.210 121.530 120.500 -0.300 0.000 2.115 126 R HA 0.130 4.474 4.340 0.006 0.000 0.230 126 R C 0.405 176.623 176.300 -0.137 0.000 1.111 126 R CA 1.391 57.342 56.100 -0.248 0.000 0.976 126 R CB 0.162 30.301 30.300 -0.268 0.000 0.870 126 R HN 0.641 nan 8.270 nan 0.000 0.445 127 E N 0.623 120.762 120.200 -0.101 0.000 3.352 127 E HA 0.141 4.495 4.350 0.006 0.000 0.254 127 E C -1.254 175.326 176.600 -0.034 0.000 1.229 127 E CA -0.281 56.088 56.400 -0.051 0.000 0.949 127 E CB 1.496 31.175 29.700 -0.035 0.000 1.373 127 E HN 0.004 nan 8.360 nan 0.000 0.392 128 V N -2.039 117.858 119.914 -0.029 0.000 3.141 128 V HA 0.607 4.731 4.120 0.006 0.000 0.312 128 V C 0.237 176.338 176.094 0.012 0.000 1.157 128 V CA -0.873 61.419 62.300 -0.013 0.000 1.041 128 V CB 1.749 33.556 31.823 -0.025 0.000 1.071 128 V HN 0.233 nan 8.190 nan 0.000 0.441 129 T N -0.733 113.834 114.554 0.022 0.000 2.898 129 T HA 0.184 4.537 4.350 0.006 0.000 0.301 129 T C 0.963 175.706 174.700 0.072 0.000 1.049 129 T CA 1.143 63.274 62.100 0.053 0.000 1.095 129 T CB 0.261 69.156 68.868 0.045 0.000 0.976 129 T HN 1.069 nan 8.240 nan 0.000 0.539 130 H N 2.395 121.475 119.070 0.017 0.000 2.319 130 H HA -0.071 4.489 4.556 0.006 0.000 0.297 130 H C 2.437 177.774 175.328 0.016 0.000 1.097 130 H CA 2.739 58.800 56.048 0.021 0.000 1.285 130 H CB -0.419 29.361 29.762 0.030 0.000 1.368 130 H HN 0.567 nan 8.280 nan 0.000 0.495 131 S N -0.705 115.016 115.700 0.035 0.000 2.382 131 S HA -0.157 4.316 4.470 0.006 0.000 0.228 131 S C 2.361 176.926 174.600 -0.058 0.000 1.027 131 S CA 1.116 59.301 58.200 -0.025 0.000 0.991 131 S CB -0.708 62.509 63.200 0.029 0.000 0.823 131 S HN 0.632 nan 8.310 nan 0.000 0.469 132 A N 0.827 123.627 122.820 -0.034 0.000 1.969 132 A HA 0.266 4.589 4.320 0.006 0.000 0.218 132 A C 2.366 179.918 177.584 -0.053 0.000 1.169 132 A CA 1.690 53.707 52.037 -0.032 0.000 0.635 132 A CB -1.062 17.929 19.000 -0.015 0.000 0.810 132 A HN 0.728 nan 8.150 nan 0.000 0.445 133 A N -0.651 122.116 122.820 -0.088 0.000 1.898 133 A HA 0.120 4.444 4.320 0.006 0.000 0.214 133 A C 2.149 179.666 177.584 -0.113 0.000 1.183 133 A CA 1.381 53.361 52.037 -0.095 0.000 0.622 133 A CB -0.758 18.177 19.000 -0.109 0.000 0.824 133 A HN 0.335 nan 8.150 nan 0.000 0.444 134 V N 0.578 120.377 119.914 -0.192 0.000 2.392 134 V HA -0.220 3.903 4.120 0.006 0.000 0.249 134 V C 2.511 178.552 176.094 -0.088 0.000 1.059 134 V CA 2.157 64.360 62.300 -0.163 0.000 1.051 134 V CB -0.685 31.022 31.823 -0.192 0.000 0.658 134 V HN 0.502 nan 8.190 nan 0.000 0.455 135 E N 0.310 120.469 120.200 -0.068 0.000 2.107 135 E HA -0.080 4.274 4.350 0.006 0.000 0.191 135 E C 2.394 178.979 176.600 -0.026 0.000 0.982 135 E CA 1.338 57.714 56.400 -0.040 0.000 0.809 135 E CB -0.576 29.107 29.700 -0.029 0.000 0.756 135 E HN 0.556 nan 8.360 nan 0.000 0.459 136 A N 1.241 124.047 122.820 -0.023 0.000 1.940 136 A HA -0.156 4.167 4.320 0.006 0.000 0.219 136 A C 2.364 179.952 177.584 0.006 0.000 1.176 136 A CA 1.191 53.225 52.037 -0.003 0.000 0.631 136 A CB -0.667 18.334 19.000 0.001 0.000 0.814 136 A HN 0.177 nan 8.150 nan 0.000 0.446 137 L N -0.881 120.341 121.223 -0.002 0.000 2.072 137 L HA -0.114 4.230 4.340 0.006 0.000 0.205 137 L C 3.189 180.048 176.870 -0.019 0.000 1.079 137 L CA 1.517 56.361 54.840 0.007 0.000 0.752 137 L CB -0.488 41.571 42.059 0.000 0.000 0.906 137 L HN 0.465 nan 8.230 nan 0.000 0.436 138 K N -0.102 120.276 120.400 -0.036 0.000 2.147 138 K HA -0.135 4.189 4.320 0.006 0.000 0.205 138 K C 1.710 178.297 176.600 -0.020 0.000 1.049 138 K CA 1.393 57.658 56.287 -0.038 0.000 0.936 138 K CB -0.454 32.022 32.500 -0.041 0.000 0.722 138 K HN 0.363 nan 8.250 nan 0.000 0.446 139 E N -0.546 119.647 120.200 -0.011 0.000 2.474 139 E HA 0.199 4.552 4.350 0.006 0.000 0.195 139 E C 1.740 178.343 176.600 0.004 0.000 1.039 139 E CA 0.590 56.987 56.400 -0.004 0.000 0.881 139 E CB 0.537 30.236 29.700 -0.003 0.000 0.970 139 E HN 0.545 nan 8.360 nan 0.000 0.486 140 A N 1.240 124.066 122.820 0.010 0.000 2.239 140 A HA 0.288 4.611 4.320 0.006 0.000 0.209 140 A C 1.273 178.869 177.584 0.020 0.000 1.171 140 A CA 0.955 53.005 52.037 0.022 0.000 0.768 140 A CB -0.301 18.723 19.000 0.039 0.000 0.790 140 A HN 0.300 nan 8.150 nan 0.000 0.478 141 G N -0.940 107.867 108.800 0.011 0.000 2.568 141 G HA2 -0.147 3.816 3.960 0.006 0.000 0.222 141 G HA3 -0.147 3.816 3.960 0.006 0.000 0.222 141 G C 0.952 175.858 174.900 0.011 0.000 1.321 141 G CA 0.545 45.651 45.100 0.010 0.000 0.893 141 G HN 1.346 nan 8.290 nan 0.000 0.569 142 S N -1.009 114.698 115.700 0.012 0.000 2.441 142 S HA 0.401 4.874 4.470 0.006 0.000 0.224 142 S C 0.910 175.522 174.600 0.020 0.000 1.043 142 S CA 1.473 59.680 58.200 0.012 0.000 0.948 142 S CB 0.226 63.431 63.200 0.009 0.000 0.810 142 S HN 0.959 nan 8.310 nan 0.000 0.504 143 I N 2.885 123.469 120.570 0.023 0.000 2.328 143 I HA 0.435 4.609 4.170 0.006 0.000 0.287 143 I C -0.897 175.243 176.117 0.039 0.000 1.012 143 I CA -0.815 60.503 61.300 0.030 0.000 1.195 143 I CB 1.487 39.501 38.000 0.024 0.000 1.350 143 I HN -0.005 nan 8.210 nan 0.000 0.464 144 V N 6.940 126.886 119.914 0.053 0.000 2.357 144 V HA 0.465 4.588 4.120 0.006 0.000 0.284 144 V C 0.306 176.447 176.094 0.078 0.000 1.018 144 V CA -0.898 61.444 62.300 0.068 0.000 0.841 144 V CB 1.297 33.172 31.823 0.088 0.000 0.991 144 V HN 0.538 nan 8.190 nan 0.000 0.437 145 R N 5.223 125.769 120.500 0.077 0.000 2.205 145 R HA 0.516 4.860 4.340 0.006 0.000 0.342 145 R C -0.983 175.389 176.300 0.121 0.000 1.058 145 R CA -0.329 55.824 56.100 0.089 0.000 0.904 145 R CB 0.651 30.998 30.300 0.078 0.000 1.089 145 R HN 0.598 nan 8.270 nan 0.000 0.471 146 L N 3.960 125.249 121.223 0.111 0.000 2.264 146 L HA 0.287 4.631 4.340 0.006 0.000 0.289 146 L C -0.523 176.438 176.870 0.151 0.000 1.044 146 L CA -0.755 54.153 54.840 0.113 0.000 0.807 146 L CB 0.490 42.564 42.059 0.025 0.000 1.192 146 L HN 0.487 nan 8.230 nan 0.000 0.425 147 Y N 4.598 124.960 120.300 0.103 0.000 2.518 147 Y HA 0.433 4.987 4.550 0.007 0.000 0.344 147 Y C 0.040 176.020 175.900 0.133 0.000 0.982 147 Y CA -0.689 57.498 58.100 0.146 0.000 1.234 147 Y CB 0.989 39.596 38.460 0.245 0.000 1.114 147 Y HN 0.351 nan 8.280 nan 0.000 0.515 148 V N 4.547 124.384 119.914 -0.128 0.000 2.975 148 V HA 0.654 4.778 4.120 0.006 0.000 0.318 148 V C -0.607 175.393 176.094 -0.156 0.000 1.077 148 V CA -1.009 61.222 62.300 -0.114 0.000 1.000 148 V CB 2.070 33.802 31.823 -0.152 0.000 1.066 148 V HN 0.704 nan 8.190 nan 0.000 0.452 149 M N 3.999 123.500 119.600 -0.165 0.000 2.327 149 M HA 0.657 5.141 4.480 0.006 0.000 0.298 149 M C -1.082 175.076 176.300 -0.237 0.000 1.065 149 M CA -0.534 54.580 55.300 -0.311 0.000 0.916 149 M CB 2.147 34.543 32.600 -0.340 0.000 1.630 149 M HN 1.143 nan 8.290 nan 0.000 0.442 150 R N 3.343 123.692 120.500 -0.251 0.000 2.725 150 R HA 0.739 5.082 4.340 0.006 0.000 0.277 150 R C -1.349 174.863 176.300 -0.147 0.000 0.987 150 R CA -0.974 55.041 56.100 -0.141 0.000 0.901 150 R CB 1.948 32.190 30.300 -0.098 0.000 1.207 150 R HN 0.727 nan 8.270 nan 0.000 0.463 151 R N 0.965 121.417 120.500 -0.081 0.000 2.390 151 R HA 0.317 4.660 4.340 0.006 0.000 0.291 151 R C -0.157 176.117 176.300 -0.044 0.000 1.070 151 R CA -0.392 55.669 56.100 -0.067 0.000 1.014 151 R CB 0.949 31.230 30.300 -0.032 0.000 1.007 151 R HN 0.722 nan 8.270 nan 0.000 0.466 152 K N 3.948 124.324 120.400 -0.040 0.000 2.201 152 K HA 0.283 4.606 4.320 0.006 0.000 0.278 152 K C -2.341 174.259 176.600 0.001 0.000 1.027 152 K CA -2.116 54.160 56.287 -0.018 0.000 0.909 152 K CB 0.157 32.647 32.500 -0.018 0.000 1.062 152 K HN 0.458 nan 8.250 nan 0.000 0.465 153 P HA 0.150 nan 4.420 nan 0.000 0.271 153 P C -2.312 175.005 177.300 0.028 0.000 1.233 153 P CA -0.801 62.317 63.100 0.030 0.000 0.764 153 P CB -0.035 31.686 31.700 0.034 0.000 0.825 154 P HA 0.085 nan 4.420 nan 0.000 0.269 154 P C -0.126 177.193 177.300 0.031 0.000 1.215 154 P CA -0.187 62.932 63.100 0.031 0.000 0.780 154 P CB 0.508 32.230 31.700 0.036 0.000 0.898 155 A N 2.475 125.310 122.820 0.024 0.000 2.511 155 A HA 0.151 4.475 4.320 0.006 0.000 0.242 155 A C 0.310 177.909 177.584 0.025 0.000 1.069 155 A CA 0.158 52.208 52.037 0.022 0.000 0.763 155 A CB -0.333 18.678 19.000 0.017 0.000 1.001 155 A HN 0.597 nan 8.150 nan 0.000 0.498 156 E N 0.595 120.808 120.200 0.022 0.000 2.312 156 E HA 0.499 4.853 4.350 0.006 0.000 0.267 156 E C -1.048 175.560 176.600 0.015 0.000 0.894 156 E CA -0.890 55.524 56.400 0.023 0.000 0.773 156 E CB 2.160 31.876 29.700 0.027 0.000 1.241 156 E HN 0.697 nan 8.360 nan 0.000 0.432 157 K N -0.161 120.246 120.400 0.013 0.000 2.397 157 K HA 0.521 4.845 4.320 0.006 0.000 0.253 157 K C -0.804 175.798 176.600 0.004 0.000 0.932 157 K CA -0.853 55.439 56.287 0.008 0.000 0.795 157 K CB 1.642 34.146 32.500 0.008 0.000 1.159 157 K HN 0.120 nan 8.250 nan 0.000 0.424 158 V N 4.195 124.109 119.914 0.001 0.000 2.686 158 V HA 0.263 4.386 4.120 0.006 0.000 0.295 158 V C 0.072 176.166 176.094 -0.001 0.000 1.055 158 V CA -0.256 62.042 62.300 -0.002 0.000 1.050 158 V CB 0.845 32.665 31.823 -0.005 0.000 0.984 158 V HN 0.950 nan 8.190 nan 0.000 0.482 159 M N 3.934 123.533 119.600 -0.002 0.000 2.378 159 M HA 0.492 4.975 4.480 0.006 0.000 0.289 159 M C -0.874 175.432 176.300 0.009 0.000 1.136 159 M CA -0.523 54.779 55.300 0.003 0.000 0.917 159 M CB 2.125 34.724 32.600 -0.001 0.000 1.669 159 M HN 0.806 nan 8.290 nan 0.000 0.461 160 E N 5.175 125.390 120.200 0.024 0.000 2.146 160 E HA 0.475 4.829 4.350 0.006 0.000 0.282 160 E C -1.619 175.017 176.600 0.059 0.000 0.989 160 E CA -0.430 56.002 56.400 0.054 0.000 0.799 160 E CB 1.000 30.744 29.700 0.074 0.000 1.088 160 E HN 0.702 nan 8.360 nan 0.000 0.397 161 I N 5.158 125.757 120.570 0.049 0.000 2.355 161 I HA 0.239 4.412 4.170 0.006 0.000 0.288 161 I C -0.056 176.066 176.117 0.008 0.000 0.999 161 I CA -0.781 60.529 61.300 0.017 0.000 1.163 161 I CB 1.501 39.486 38.000 -0.025 0.000 1.316 161 I HN 0.405 nan 8.210 nan 0.000 0.454 162 K N 8.045 128.427 120.400 -0.030 0.000 2.234 162 K HA 0.596 4.920 4.320 0.006 0.000 0.277 162 K C -1.390 175.126 176.600 -0.140 0.000 1.038 162 K CA -0.407 55.772 56.287 -0.181 0.000 0.888 162 K CB 0.913 33.281 32.500 -0.220 0.000 1.091 162 K HN 0.601 nan 8.250 nan 0.000 0.467 163 L N 4.653 125.788 121.223 -0.147 0.000 2.333 163 L HA 0.482 4.826 4.340 0.006 0.000 0.269 163 L C -0.321 176.491 176.870 -0.097 0.000 1.010 163 L CA -1.356 53.438 54.840 -0.076 0.000 0.818 163 L CB 1.757 43.816 42.059 0.000 0.000 1.306 163 L HN 0.541 nan 8.230 nan 0.000 0.430 164 I N 2.439 122.972 120.570 -0.061 0.000 2.315 164 I HA 0.196 4.370 4.170 0.006 0.000 0.291 164 I C 0.234 176.333 176.117 -0.030 0.000 1.006 164 I CA -0.292 60.976 61.300 -0.055 0.000 1.265 164 I CB 1.301 39.275 38.000 -0.044 0.000 1.387 164 I HN 0.539 nan 8.210 nan 0.000 0.475 165 K N 5.421 125.803 120.400 -0.031 0.000 2.273 165 K HA 0.456 4.780 4.320 0.006 0.000 0.287 165 K C 0.352 176.941 176.600 -0.020 0.000 1.089 165 K CA -0.221 56.053 56.287 -0.021 0.000 0.909 165 K CB 0.636 33.121 32.500 -0.025 0.000 1.123 165 K HN 0.855 nan 8.250 nan 0.000 0.473 166 G N 3.068 111.860 108.800 -0.015 0.000 2.583 166 G HA2 0.199 4.163 3.960 0.006 0.000 0.280 166 G HA3 0.199 4.163 3.960 0.006 0.000 0.280 166 G C -1.447 173.444 174.900 -0.015 0.000 1.376 166 G CA -0.899 44.193 45.100 -0.013 0.000 1.043 166 G HN 0.489 nan 8.290 nan 0.000 0.538 167 P HA -0.019 nan 4.420 nan 0.000 0.220 167 P C 1.059 178.350 177.300 -0.015 0.000 1.148 167 P CA 1.068 64.160 63.100 -0.013 0.000 0.803 167 P CB 0.262 31.956 31.700 -0.010 0.000 0.782 168 K N -0.651 119.743 120.400 -0.012 0.000 2.487 168 K HA 0.265 4.588 4.320 0.006 0.000 0.192 168 K C 1.155 177.742 176.600 -0.021 0.000 1.027 168 K CA 0.432 56.712 56.287 -0.011 0.000 1.054 168 K CB -0.114 32.386 32.500 0.000 0.000 0.824 168 K HN 0.203 nan 8.250 nan 0.000 0.510 169 G N 0.653 109.437 108.800 -0.027 0.000 2.681 169 G HA2 -0.296 3.668 3.960 0.006 0.000 0.220 169 G HA3 -0.296 3.668 3.960 0.006 0.000 0.220 169 G C 0.345 175.224 174.900 -0.036 0.000 1.353 169 G CA -0.465 44.608 45.100 -0.046 0.000 0.872 169 G HN 0.096 nan 8.290 nan 0.000 0.557 170 L N 1.292 122.470 121.223 -0.074 0.000 2.217 170 L HA 0.287 4.630 4.340 0.006 0.000 0.211 170 L C 2.396 179.310 176.870 0.073 0.000 1.107 170 L CA 1.351 56.183 54.840 -0.013 0.000 0.783 170 L CB -0.607 41.399 42.059 -0.089 0.000 0.919 170 L HN 2.264 nan 8.230 nan 0.000 0.442 171 G N 0.745 109.532 108.800 -0.021 0.000 2.212 171 G HA2 -0.298 3.666 3.960 0.006 0.000 0.255 171 G HA3 -0.298 3.666 3.960 0.006 0.000 0.255 171 G C -0.128 174.878 174.900 0.177 0.000 1.062 171 G CA 0.294 45.432 45.100 0.065 0.000 0.815 171 G HN 0.405 nan 8.290 nan 0.000 0.497 172 F N -1.789 118.163 119.950 0.004 0.000 2.713 172 F HA 0.851 5.381 4.527 0.005 0.000 0.311 172 F C -0.332 175.467 175.800 -0.001 0.000 1.141 172 F CA -1.101 56.900 58.000 0.002 0.000 0.939 172 F CB 0.854 39.857 39.000 0.005 0.000 1.325 172 F HN 0.131 nan 8.300 nan 0.000 0.453 173 S N 1.768 117.599 115.700 0.219 0.000 2.578 173 S HA 0.861 5.334 4.470 0.006 0.000 0.301 173 S C -0.644 174.088 174.600 0.221 0.000 1.091 173 S CA -0.671 57.591 58.200 0.103 0.000 1.032 173 S CB 1.723 64.963 63.200 0.066 0.000 1.064 173 S HN 0.826 nan 8.310 nan 0.000 0.508 174 I N -1.219 119.433 120.570 0.136 0.000 2.934 174 I HA 1.021 5.195 4.170 0.006 0.000 0.306 174 I C -0.688 175.500 176.117 0.118 0.000 1.110 174 I CA -1.236 60.149 61.300 0.142 0.000 1.019 174 I CB 1.915 40.008 38.000 0.156 0.000 1.227 174 I HN 0.686 nan 8.210 nan 0.000 0.434 175 A N 2.221 125.070 122.820 0.048 0.000 2.532 175 A HA 1.039 5.363 4.320 0.006 0.000 0.290 175 A C -0.033 177.624 177.584 0.122 0.000 1.143 175 A CA -0.307 51.765 52.037 0.058 0.000 0.728 175 A CB 1.004 19.941 19.000 -0.104 0.000 1.317 175 A HN 2.220 nan 8.150 nan 0.000 0.414 176 G N -1.289 107.617 108.800 0.177 0.000 2.466 176 G HA2 0.620 4.584 3.960 0.006 0.000 0.316 176 G HA3 0.620 4.584 3.960 0.006 0.000 0.316 176 G C 0.927 175.952 174.900 0.209 0.000 1.270 176 G CA 0.650 45.876 45.100 0.209 0.000 0.982 176 G HN 3.124 nan 8.290 nan 0.000 0.506 177 G N -2.794 106.088 108.800 0.136 0.000 2.662 177 G HA2 0.329 4.292 3.960 0.006 0.000 0.686 177 G HA3 0.329 4.292 3.960 0.006 0.000 0.686 177 G C -0.115 174.833 174.900 0.079 0.000 1.271 177 G CA 0.252 45.414 45.100 0.104 0.000 0.816 177 G HN 1.984 nan 8.290 nan 0.000 0.608 178 V N 1.548 121.495 119.914 0.055 0.000 2.540 178 V HA 0.427 4.551 4.120 0.006 0.000 0.297 178 V C 1.818 177.935 176.094 0.039 0.000 1.024 178 V CA 2.105 64.427 62.300 0.037 0.000 1.105 178 V CB 0.445 32.284 31.823 0.026 0.000 0.938 178 V HN 2.792 nan 8.190 nan 0.000 0.482 179 G N 4.042 112.851 108.800 0.016 0.000 2.134 179 G HA2 -0.230 3.734 3.960 0.006 0.000 0.209 179 G HA3 -0.230 3.734 3.960 0.006 0.000 0.209 179 G C 0.161 175.045 174.900 -0.026 0.000 0.993 179 G CA 0.156 45.257 45.100 0.001 0.000 0.669 179 G HN 0.853 nan 8.290 nan 0.000 0.519 180 N N -0.252 118.430 118.700 -0.032 0.000 3.444 180 N HA -0.022 4.722 4.740 0.006 0.000 0.148 180 N C -0.071 175.424 175.510 -0.025 0.000 1.071 180 N CA -0.196 52.806 53.050 -0.080 0.000 2.391 180 N CB 0.075 38.445 38.487 -0.195 0.000 1.507 180 N HN 0.508 nan 8.380 nan 0.000 0.732 181 Q N 0.319 120.110 119.800 -0.015 0.000 2.330 181 Q HA -0.048 4.295 4.340 0.006 0.000 0.279 181 Q C 0.751 176.789 176.000 0.064 0.000 1.024 181 Q CA 0.414 56.239 55.803 0.037 0.000 0.900 181 Q CB 1.081 29.819 28.738 -0.000 0.000 1.221 181 Q HN 0.394 nan 8.270 nan 0.000 0.396 182 H N 2.240 121.338 119.070 0.047 0.000 2.482 182 H HA 0.203 4.762 4.556 0.005 0.000 0.286 182 H C -0.225 175.078 175.328 -0.042 0.000 1.017 182 H CA 0.907 56.969 56.048 0.025 0.000 1.322 182 H CB 0.514 30.358 29.762 0.137 0.000 1.426 182 H HN 0.459 nan 8.280 nan 0.000 0.546 183 I N 0.698 121.254 120.570 -0.022 0.000 2.686 183 I HA 0.298 4.472 4.170 0.006 0.000 0.295 183 I C -2.509 173.580 176.117 -0.046 0.000 1.114 183 I CA -2.679 58.563 61.300 -0.097 0.000 1.038 183 I CB 2.570 40.521 38.000 -0.081 0.000 1.238 183 I HN -0.102 nan 8.210 nan 0.000 0.420 184 P HA 0.064 nan 4.420 nan 0.000 0.261 184 P C 0.845 178.138 177.300 -0.012 0.000 1.183 184 P CA 1.009 64.048 63.100 -0.102 0.000 0.761 184 P CB 0.476 32.099 31.700 -0.128 0.000 0.785 185 G N 2.799 111.597 108.800 -0.005 0.000 2.383 185 G HA2 -0.230 3.734 3.960 0.006 0.000 0.229 185 G HA3 -0.230 3.734 3.960 0.006 0.000 0.229 185 G C 0.171 175.094 174.900 0.037 0.000 1.089 185 G CA -0.020 45.093 45.100 0.021 0.000 0.640 185 G HN 0.590 nan 8.290 nan 0.000 0.510 186 D N 1.466 121.900 120.400 0.058 0.000 2.339 186 D HA 0.436 5.080 4.640 0.006 0.000 0.241 186 D C 1.019 177.390 176.300 0.118 0.000 1.183 186 D CA -0.501 53.565 54.000 0.109 0.000 0.859 186 D CB 0.292 41.205 40.800 0.187 0.000 1.067 186 D HN 0.167 nan 8.370 nan 0.000 0.484 187 N N 1.490 120.236 118.700 0.078 0.000 2.398 187 N HA -0.026 4.717 4.740 0.006 0.000 0.188 187 N C 0.005 175.539 175.510 0.041 0.000 1.122 187 N CA 0.027 53.113 53.050 0.060 0.000 0.866 187 N CB 0.224 38.730 38.487 0.032 0.000 0.970 187 N HN 0.173 nan 8.380 nan 0.000 0.462 188 S N 1.085 116.802 115.700 0.028 0.000 2.572 188 S HA 0.166 4.640 4.470 0.006 0.000 0.279 188 S C 0.516 174.971 174.600 -0.243 0.000 1.341 188 S CA -0.271 57.823 58.200 -0.177 0.000 1.043 188 S CB 0.873 63.839 63.200 -0.390 0.000 0.887 188 S HN 0.064 nan 8.310 nan 0.000 0.516 189 I N 3.308 123.702 120.570 -0.294 0.000 2.352 189 I HA 0.267 4.441 4.170 0.006 0.000 0.290 189 I C -0.541 175.368 176.117 -0.345 0.000 1.036 189 I CA -0.117 61.072 61.300 -0.185 0.000 1.336 189 I CB -0.312 37.635 38.000 -0.088 0.000 1.407 189 I HN 0.540 nan 8.210 nan 0.000 0.497 190 Y N 4.422 124.691 120.300 -0.051 0.000 2.485 190 Y HA 0.414 4.968 4.550 0.005 0.000 0.345 190 Y C 0.258 176.098 175.900 -0.100 0.000 0.998 190 Y CA -0.935 57.106 58.100 -0.098 0.000 1.059 190 Y CB 1.846 40.200 38.460 -0.177 0.000 1.234 190 Y HN 0.187 nan 8.280 nan 0.000 0.461 191 V N 2.334 122.311 119.914 0.105 0.000 2.508 191 V HA 0.093 4.217 4.120 0.006 0.000 0.281 191 V C 0.704 176.828 176.094 0.050 0.000 1.041 191 V CA 0.605 62.947 62.300 0.070 0.000 1.016 191 V CB 0.705 32.502 31.823 -0.043 0.000 0.984 191 V HN 1.076 nan 8.190 nan 0.000 0.478 192 T N 0.692 115.280 114.554 0.055 0.000 2.969 192 T HA 0.264 4.618 4.350 0.006 0.000 0.250 192 T C 0.496 175.231 174.700 0.059 0.000 1.021 192 T CA -0.089 62.032 62.100 0.034 0.000 1.003 192 T CB 0.513 69.388 68.868 0.012 0.000 1.040 192 T HN 0.383 nan 8.240 nan 0.000 0.492 193 K N 0.676 121.128 120.400 0.087 0.000 2.527 193 K HA 0.601 4.924 4.320 0.006 0.000 0.260 193 K C -2.140 174.528 176.600 0.112 0.000 0.937 193 K CA -0.933 55.399 56.287 0.075 0.000 0.826 193 K CB 2.209 34.745 32.500 0.061 0.000 1.359 193 K HN 0.268 nan 8.250 nan 0.000 0.434 194 I N 5.171 125.779 120.570 0.062 0.000 2.493 194 I HA 0.319 4.493 4.170 0.006 0.000 0.279 194 I C 0.224 176.344 176.117 0.005 0.000 1.045 194 I CA -0.728 60.616 61.300 0.073 0.000 1.106 194 I CB 1.327 39.348 38.000 0.035 0.000 1.216 194 I HN 0.464 nan 8.210 nan 0.000 0.459 195 I N 4.956 125.553 120.570 0.044 0.000 2.741 195 I HA -0.002 4.171 4.170 0.006 0.000 0.288 195 I C 1.293 177.392 176.117 -0.029 0.000 1.192 195 I CA 0.330 61.635 61.300 0.008 0.000 1.426 195 I CB 0.233 38.255 38.000 0.036 0.000 1.367 195 I HN 0.680 nan 8.210 nan 0.000 0.563 196 E N 4.831 124.967 120.200 -0.106 0.000 2.415 196 E HA 0.360 4.714 4.350 0.006 0.000 0.263 196 E C 1.240 177.946 176.600 0.178 0.000 0.995 196 E CA 0.201 56.518 56.400 -0.138 0.000 0.915 196 E CB 0.450 30.080 29.700 -0.117 0.000 0.951 196 E HN 1.071 nan 8.360 nan 0.000 0.449 197 G N 1.346 110.481 108.800 0.559 0.000 2.179 197 G HA2 -0.080 3.883 3.960 0.006 0.000 0.260 197 G HA3 -0.080 3.883 3.960 0.006 0.000 0.260 197 G C 0.944 175.940 174.900 0.159 0.000 0.977 197 G CA 0.761 46.012 45.100 0.251 0.000 0.641 197 G HN 1.673 nan 8.290 nan 0.000 0.533 198 G N -1.003 107.915 108.800 0.196 0.000 2.580 198 G HA2 0.677 4.641 3.960 0.006 0.000 0.278 198 G HA3 0.677 4.641 3.960 0.006 0.000 0.278 198 G C 1.318 176.287 174.900 0.115 0.000 1.212 198 G CA 0.866 46.043 45.100 0.127 0.000 0.939 198 G HN 1.221 nan 8.290 nan 0.000 0.513 199 A N 0.384 123.256 122.820 0.087 0.000 1.851 199 A HA 0.070 4.393 4.320 0.006 0.000 0.216 199 A C 2.818 180.455 177.584 0.088 0.000 1.195 199 A CA 2.928 55.005 52.037 0.067 0.000 0.622 199 A CB -1.130 17.904 19.000 0.057 0.000 0.831 199 A HN 1.432 nan 8.150 nan 0.000 0.444 200 A N -1.189 121.721 122.820 0.150 0.000 1.892 200 A HA -0.281 4.042 4.320 0.006 0.000 0.218 200 A C 2.140 179.800 177.584 0.128 0.000 1.188 200 A CA 2.071 54.190 52.037 0.137 0.000 0.631 200 A CB -1.156 17.968 19.000 0.207 0.000 0.822 200 A HN 0.835 nan 8.150 nan 0.000 0.447 201 H N -0.613 118.483 119.070 0.043 0.000 2.270 201 H HA -0.133 4.427 4.556 0.006 0.000 0.299 201 H C 2.032 177.369 175.328 0.014 0.000 1.077 201 H CA 1.605 57.668 56.048 0.025 0.000 1.294 201 H CB -0.051 29.729 29.762 0.030 0.000 1.371 201 H HN 0.240 nan 8.280 nan 0.000 0.491 202 K N 0.562 120.889 120.400 -0.123 0.000 2.052 202 K HA -0.212 4.111 4.320 0.006 0.000 0.215 202 K C 1.996 178.531 176.600 -0.108 0.000 1.053 202 K CA 1.646 57.827 56.287 -0.177 0.000 0.934 202 K CB -0.772 31.680 32.500 -0.081 0.000 0.717 202 K HN 0.570 nan 8.250 nan 0.000 0.450 203 D N -0.572 119.802 120.400 -0.043 0.000 2.144 203 D HA -0.150 4.494 4.640 0.006 0.000 0.199 203 D C 1.141 177.426 176.300 -0.025 0.000 0.984 203 D CA 1.704 55.687 54.000 -0.029 0.000 0.834 203 D CB 0.075 40.866 40.800 -0.014 0.000 0.955 203 D HN 0.414 nan 8.370 nan 0.000 0.465 204 G N 0.958 109.754 108.800 -0.007 0.000 2.168 204 G HA2 -0.356 3.607 3.960 0.006 0.000 0.263 204 G HA3 -0.356 3.607 3.960 0.006 0.000 0.263 204 G C 1.299 176.209 174.900 0.016 0.000 0.977 204 G CA 0.712 45.824 45.100 0.019 0.000 0.659 204 G HN 0.407 nan 8.290 nan 0.000 0.533 205 R N -1.205 119.294 120.500 -0.002 0.000 2.105 205 R HA 0.277 4.620 4.340 0.006 0.000 0.214 205 R C 1.269 177.551 176.300 -0.030 0.000 1.091 205 R CA 0.138 56.230 56.100 -0.013 0.000 1.007 205 R CB -0.021 30.268 30.300 -0.018 0.000 0.912 205 R HN 0.336 nan 8.270 nan 0.000 0.450 206 L N 2.639 123.828 121.223 -0.057 0.000 2.462 206 L HA 0.052 4.396 4.340 0.006 0.000 0.272 206 L C -0.681 176.143 176.870 -0.076 0.000 1.166 206 L CA 1.061 55.832 54.840 -0.115 0.000 0.880 206 L CB 0.756 42.673 42.059 -0.236 0.000 1.142 206 L HN 0.195 nan 8.230 nan 0.000 0.473 207 Q N 4.675 124.434 119.800 -0.068 0.000 2.394 207 Q HA 0.463 4.807 4.340 0.006 0.000 0.273 207 Q C -0.316 175.668 176.000 -0.026 0.000 1.089 207 Q CA -0.895 54.890 55.803 -0.030 0.000 0.812 207 Q CB 2.531 31.265 28.738 -0.007 0.000 1.353 207 Q HN 0.586 nan 8.270 nan 0.000 0.438 208 I N 0.885 121.453 120.570 -0.005 0.000 2.775 208 I HA 0.009 4.183 4.170 0.006 0.000 0.290 208 I C 1.352 177.489 176.117 0.035 0.000 1.203 208 I CA 1.568 62.877 61.300 0.016 0.000 1.433 208 I CB 0.050 38.063 38.000 0.022 0.000 1.354 208 I HN 0.990 nan 8.210 nan 0.000 0.579 209 G N 3.927 112.767 108.800 0.067 0.000 2.234 209 G HA2 -0.216 3.747 3.960 0.006 0.000 0.235 209 G HA3 -0.216 3.747 3.960 0.006 0.000 0.235 209 G C 0.034 175.051 174.900 0.195 0.000 0.997 209 G CA -0.340 44.819 45.100 0.097 0.000 0.623 209 G HN 0.603 nan 8.290 nan 0.000 0.514 210 D N 1.499 121.967 120.400 0.113 0.000 2.443 210 D HA 0.417 5.061 4.640 0.006 0.000 0.239 210 D C 0.688 177.042 176.300 0.091 0.000 1.136 210 D CA 0.509 54.553 54.000 0.073 0.000 0.879 210 D CB 0.633 41.416 40.800 -0.030 0.000 1.195 210 D HN 0.362 nan 8.370 nan 0.000 0.443 211 K N 1.834 122.236 120.400 0.003 0.000 2.185 211 K HA 0.425 4.749 4.320 0.006 0.000 0.269 211 K C -0.145 176.367 176.600 -0.147 0.000 0.987 211 K CA -0.646 55.524 56.287 -0.194 0.000 0.865 211 K CB 1.535 33.871 32.500 -0.273 0.000 1.090 211 K HN 0.307 nan 8.250 nan 0.000 0.450 212 I N 5.236 125.711 120.570 -0.158 0.000 2.281 212 I HA 0.033 4.207 4.170 0.006 0.000 0.293 212 I C 1.181 177.246 176.117 -0.087 0.000 1.085 212 I CA -0.151 61.096 61.300 -0.089 0.000 1.257 212 I CB 0.371 38.353 38.000 -0.030 0.000 1.430 212 I HN 0.517 nan 8.210 nan 0.000 0.489 213 L N 5.662 126.845 121.223 -0.067 0.000 2.270 213 L HA 0.299 4.643 4.340 0.006 0.000 0.210 213 L C 0.966 177.817 176.870 -0.032 0.000 1.104 213 L CA 0.350 55.157 54.840 -0.055 0.000 0.804 213 L CB -0.175 41.858 42.059 -0.044 0.000 0.937 213 L HN 0.733 nan 8.230 nan 0.000 0.450 214 A N -0.764 122.047 122.820 -0.015 0.000 2.605 214 A HA 0.620 4.944 4.320 0.006 0.000 0.294 214 A C -1.407 176.193 177.584 0.026 0.000 1.062 214 A CA -0.410 51.628 52.037 0.002 0.000 0.682 214 A CB 1.509 20.509 19.000 0.001 0.000 1.278 214 A HN -0.225 nan 8.150 nan 0.000 0.410 215 V N 3.581 123.515 119.914 0.033 0.000 2.378 215 V HA 0.424 4.547 4.120 0.006 0.000 0.288 215 V C 0.518 176.650 176.094 0.065 0.000 1.016 215 V CA -0.449 61.885 62.300 0.058 0.000 0.840 215 V CB 0.585 32.437 31.823 0.048 0.000 0.994 215 V HN 1.074 nan 8.190 nan 0.000 0.431 216 N N 3.509 122.275 118.700 0.110 0.000 1.293 216 N HA -0.273 4.471 4.740 0.006 0.000 0.140 216 N C 1.436 176.972 175.510 0.044 0.000 0.753 216 N CA 2.092 55.212 53.050 0.116 0.000 0.979 216 N CB -1.119 37.432 38.487 0.107 0.000 1.228 216 N HN 0.932 nan 8.380 nan 0.000 0.509 217 S N 0.105 115.819 115.700 0.024 0.000 2.597 217 S HA 0.453 4.927 4.470 0.006 0.000 0.224 217 S C 0.187 174.787 174.600 0.001 0.000 0.955 217 S CA -0.380 57.820 58.200 -0.000 0.000 0.933 217 S CB 0.093 63.288 63.200 -0.008 0.000 0.788 217 S HN 0.350 nan 8.310 nan 0.000 0.488 218 V N 2.186 122.104 119.914 0.008 0.000 2.347 218 V HA 0.671 4.795 4.120 0.006 0.000 0.280 218 V C 0.949 177.042 176.094 -0.002 0.000 1.021 218 V CA -0.558 61.743 62.300 0.002 0.000 0.847 218 V CB 0.816 32.640 31.823 0.002 0.000 0.990 218 V HN 0.475 nan 8.190 nan 0.000 0.444 219 G N 4.070 112.865 108.800 -0.008 0.000 2.467 219 G HA2 0.492 4.456 3.960 0.006 0.000 0.257 219 G HA3 0.492 4.456 3.960 0.006 0.000 0.257 219 G C 0.020 174.911 174.900 -0.016 0.000 1.227 219 G CA -0.435 44.657 45.100 -0.012 0.000 0.835 219 G HN 0.720 nan 8.290 nan 0.000 0.556 220 L N 1.378 122.587 121.223 -0.023 0.000 3.154 220 L HA 0.305 4.649 4.340 0.006 0.000 0.266 220 L C 0.668 177.516 176.870 -0.036 0.000 1.300 220 L CA -0.073 54.748 54.840 -0.030 0.000 1.028 220 L CB 0.337 42.374 42.059 -0.037 0.000 1.412 220 L HN 0.554 nan 8.230 nan 0.000 0.564 221 E N 1.643 121.827 120.200 -0.028 0.000 2.146 221 E HA 0.087 4.440 4.350 0.006 0.000 0.282 221 E C -0.597 175.995 176.600 -0.014 0.000 0.989 221 E CA -0.392 55.992 56.400 -0.026 0.000 0.799 221 E CB 0.615 30.302 29.700 -0.021 0.000 1.088 221 E HN 0.181 nan 8.360 nan 0.000 0.397 222 D N 1.896 122.290 120.400 -0.010 0.000 2.699 222 D HA -0.158 4.485 4.640 0.006 0.000 0.239 222 D C -0.351 175.951 176.300 0.002 0.000 1.136 222 D CA 1.094 55.094 54.000 0.001 0.000 0.668 222 D CB -1.663 39.138 40.800 0.002 0.000 1.060 222 D HN 0.266 nan 8.370 nan 0.000 0.429 223 V N -3.720 116.194 119.914 0.001 0.000 2.919 223 V HA 0.726 4.850 4.120 0.006 0.000 0.316 223 V C 0.735 176.839 176.094 0.016 0.000 1.077 223 V CA -1.269 61.033 62.300 0.002 0.000 0.977 223 V CB 2.025 33.843 31.823 -0.009 0.000 1.039 223 V HN -0.052 nan 8.190 nan 0.000 0.441 224 M N 2.547 122.158 119.600 0.019 0.000 2.248 224 M HA 0.269 4.753 4.480 0.006 0.000 0.337 224 M C 1.435 177.769 176.300 0.056 0.000 1.121 224 M CA 0.367 55.692 55.300 0.042 0.000 1.155 224 M CB -0.301 32.318 32.600 0.033 0.000 1.514 224 M HN 0.947 nan 8.290 nan 0.000 0.452 225 H N 1.502 120.570 119.070 -0.003 0.000 2.357 225 H HA -0.215 4.343 4.556 0.003 0.000 0.296 225 H C 0.965 176.288 175.328 -0.007 0.000 1.108 225 H CA 2.639 58.685 56.048 -0.003 0.000 1.273 225 H CB 0.527 30.289 29.762 -0.000 0.000 1.367 225 H HN 0.755 nan 8.280 nan 0.000 0.498 226 E N 0.408 120.597 120.200 -0.018 0.000 2.110 226 E HA -0.123 4.230 4.350 0.006 0.000 0.193 226 E C 1.900 178.444 176.600 -0.094 0.000 0.988 226 E CA 1.240 57.599 56.400 -0.069 0.000 0.804 226 E CB -0.069 29.633 29.700 0.002 0.000 0.745 226 E HN 0.525 nan 8.360 nan 0.000 0.458 227 D N 0.154 120.517 120.400 -0.062 0.000 2.183 227 D HA -0.038 4.606 4.640 0.006 0.000 0.203 227 D C 1.827 178.083 176.300 -0.074 0.000 0.969 227 D CA 1.295 55.263 54.000 -0.053 0.000 0.842 227 D CB -0.261 40.522 40.800 -0.028 0.000 0.957 227 D HN 0.216 nan 8.370 nan 0.000 0.484 228 A N 0.487 123.245 122.820 -0.104 0.000 1.873 228 A HA -0.117 4.207 4.320 0.006 0.000 0.215 228 A C 2.469 179.970 177.584 -0.138 0.000 1.186 228 A CA 1.098 53.070 52.037 -0.109 0.000 0.616 228 A CB -0.712 18.218 19.000 -0.116 0.000 0.823 228 A HN 0.135 nan 8.150 nan 0.000 0.442 229 V N -0.033 119.746 119.914 -0.225 0.000 2.343 229 V HA -0.246 3.877 4.120 0.006 0.000 0.247 229 V C 3.034 179.054 176.094 -0.124 0.000 1.051 229 V CA 1.903 64.080 62.300 -0.204 0.000 1.036 229 V CB -1.245 30.424 31.823 -0.258 0.000 0.654 229 V HN 0.609 nan 8.190 nan 0.000 0.451 230 A N 0.017 122.777 122.820 -0.100 0.000 1.933 230 A HA -0.090 4.234 4.320 0.006 0.000 0.218 230 A C 2.415 179.968 177.584 -0.052 0.000 1.175 230 A CA 1.991 53.989 52.037 -0.065 0.000 0.628 230 A CB -0.707 18.263 19.000 -0.050 0.000 0.814 230 A HN 0.567 nan 8.150 nan 0.000 0.444 231 A N -0.427 122.363 122.820 -0.050 0.000 1.930 231 A HA 0.021 4.345 4.320 0.006 0.000 0.217 231 A C 2.105 179.674 177.584 -0.024 0.000 1.175 231 A CA 1.383 53.403 52.037 -0.029 0.000 0.627 231 A CB -0.504 18.483 19.000 -0.022 0.000 0.815 231 A HN 0.465 nan 8.150 nan 0.000 0.443 232 L N -1.191 120.007 121.223 -0.042 0.000 2.217 232 L HA -0.093 4.251 4.340 0.006 0.000 0.211 232 L C 2.373 179.204 176.870 -0.066 0.000 1.107 232 L CA 1.188 56.000 54.840 -0.046 0.000 0.783 232 L CB -0.198 41.809 42.059 -0.087 0.000 0.919 232 L HN 0.333 nan 8.230 nan 0.000 0.442 233 K N -0.570 119.790 120.400 -0.067 0.000 2.262 233 K HA -0.025 4.299 4.320 0.006 0.000 0.200 233 K C 0.873 177.448 176.600 -0.041 0.000 1.049 233 K CA 0.133 56.383 56.287 -0.063 0.000 0.979 233 K CB 0.031 32.492 32.500 -0.066 0.000 0.773 233 K HN 0.028 nan 8.250 nan 0.000 0.474 234 N N 2.327 121.008 118.700 -0.031 0.000 3.115 234 N HA -0.037 4.707 4.740 0.006 0.000 0.305 234 N C -1.332 174.171 175.510 -0.010 0.000 1.305 234 N CA 0.238 53.277 53.050 -0.019 0.000 1.154 234 N CB -0.249 38.229 38.487 -0.015 0.000 1.454 234 N HN 0.114 nan 8.380 nan 0.000 0.551 235 T N -3.699 110.846 114.554 -0.014 0.000 2.903 235 T HA 0.704 5.057 4.350 0.006 0.000 0.299 235 T C -0.574 174.119 174.700 -0.012 0.000 1.093 235 T CA -0.832 61.264 62.100 -0.007 0.000 1.002 235 T CB 1.058 69.922 68.868 -0.007 0.000 1.127 235 T HN 0.082 nan 8.240 nan 0.000 0.488 236 Y N -0.496 119.800 120.300 -0.007 0.000 2.482 236 Y HA 0.667 5.221 4.550 0.006 0.000 0.334 236 Y C 0.293 176.185 175.900 -0.014 0.000 1.091 236 Y CA -0.961 57.132 58.100 -0.011 0.000 1.027 236 Y CB 0.451 38.906 38.460 -0.007 0.000 1.306 236 Y HN 1.027 nan 8.280 nan 0.000 0.446 237 D N 0.005 120.393 120.400 -0.020 0.000 4.259 237 D HA -0.229 4.415 4.640 0.006 0.000 0.150 237 D C 0.458 176.729 176.300 -0.049 0.000 0.731 237 D CA 2.616 56.600 54.000 -0.027 0.000 1.138 237 D CB -1.107 39.682 40.800 -0.017 0.000 0.540 237 D HN 1.528 nan 8.370 nan 0.000 0.507 238 V N 1.750 121.630 119.914 -0.057 0.000 2.508 238 V HA 0.445 4.569 4.120 0.006 0.000 0.281 238 V C -0.181 175.828 176.094 -0.141 0.000 1.041 238 V CA -0.189 62.031 62.300 -0.134 0.000 1.016 238 V CB 0.954 32.705 31.823 -0.120 0.000 0.984 238 V HN 0.257 nan 8.190 nan 0.000 0.478 239 V N 7.820 127.596 119.914 -0.229 0.000 2.525 239 V HA 0.429 4.553 4.120 0.006 0.000 0.299 239 V C -1.122 174.831 176.094 -0.234 0.000 1.034 239 V CA -0.657 61.564 62.300 -0.132 0.000 0.863 239 V CB 1.682 33.485 31.823 -0.034 0.000 0.999 239 V HN 0.823 nan 8.190 nan 0.000 0.423 240 Y N 4.956 125.268 120.300 0.019 0.000 2.385 240 Y HA 0.580 5.133 4.550 0.005 0.000 0.341 240 Y C 0.145 176.053 175.900 0.013 0.000 0.965 240 Y CA -0.548 57.559 58.100 0.012 0.000 1.180 240 Y CB 1.274 39.737 38.460 0.004 0.000 1.139 240 Y HN 0.453 nan 8.280 nan 0.000 0.502 241 L N 4.880 126.176 121.223 0.121 0.000 2.255 241 L HA 0.376 4.720 4.340 0.006 0.000 0.289 241 L C -0.048 176.854 176.870 0.053 0.000 1.046 241 L CA -0.721 54.161 54.840 0.070 0.000 0.816 241 L CB 1.029 43.098 42.059 0.017 0.000 1.197 241 L HN 0.492 nan 8.230 nan 0.000 0.427 242 K N 3.539 123.964 120.400 0.042 0.000 2.310 242 K HA 0.475 4.798 4.320 0.006 0.000 0.290 242 K C -0.949 175.643 176.600 -0.012 0.000 1.077 242 K CA -0.358 55.939 56.287 0.016 0.000 0.922 242 K CB 0.841 33.346 32.500 0.009 0.000 1.057 242 K HN 0.364 nan 8.250 nan 0.000 0.479 243 V N 2.760 122.662 119.914 -0.020 0.000 2.919 243 V HA 0.683 4.806 4.120 0.006 0.000 0.316 243 V C -0.544 175.533 176.094 -0.027 0.000 1.077 243 V CA -1.033 61.243 62.300 -0.039 0.000 0.977 243 V CB 1.761 33.551 31.823 -0.055 0.000 1.039 243 V HN 0.902 nan 8.190 nan 0.000 0.441 244 A N 3.278 126.081 122.820 -0.029 0.000 2.291 244 A HA 0.725 5.049 4.320 0.006 0.000 0.311 244 A C -0.393 177.199 177.584 0.013 0.000 1.224 244 A CA -0.635 51.397 52.037 -0.009 0.000 0.821 244 A CB 0.504 19.496 19.000 -0.013 0.000 1.172 244 A HN 0.797 nan 8.150 nan 0.000 0.494 245 K N 2.995 123.404 120.400 0.015 0.000 2.156 245 K HA 0.538 4.862 4.320 0.006 0.000 0.250 245 K C -2.728 173.890 176.600 0.031 0.000 0.955 245 K CA -2.178 54.124 56.287 0.025 0.000 0.855 245 K CB 1.694 34.201 32.500 0.012 0.000 1.101 245 K HN 0.434 nan 8.250 nan 0.000 0.434 246 P HA -0.010 nan 4.420 nan 0.000 0.266 246 P C -0.096 177.218 177.300 0.024 0.000 1.215 246 P CA 0.329 63.449 63.100 0.034 0.000 0.763 246 P CB 1.082 32.802 31.700 0.034 0.000 0.806 247 S N 3.055 118.768 115.700 0.021 0.000 2.351 247 S HA -0.179 4.294 4.470 0.006 0.000 0.220 247 S C 0.922 175.531 174.600 0.015 0.000 1.035 247 S CA 1.269 59.479 58.200 0.016 0.000 1.031 247 S CB -1.158 62.051 63.200 0.015 0.000 0.928 247 S HN 0.756 nan 8.310 nan 0.000 0.433 248 N N 1.227 119.936 118.700 0.016 0.000 2.411 248 N HA 0.328 5.071 4.740 0.006 0.000 0.261 248 N C -0.781 174.738 175.510 0.014 0.000 1.248 248 N CA -0.034 53.025 53.050 0.014 0.000 0.885 248 N CB 0.370 38.866 38.487 0.015 0.000 1.062 248 N HN 0.334 nan 8.380 nan 0.000 0.471 249 A N 2.034 124.861 122.820 0.013 0.000 2.587 249 A HA 0.464 4.787 4.320 0.006 0.000 0.293 249 A C -1.060 176.530 177.584 0.011 0.000 1.087 249 A CA -0.996 51.048 52.037 0.012 0.000 0.692 249 A CB 1.430 20.437 19.000 0.011 0.000 1.291 249 A HN 0.873 nan 8.150 nan 0.000 0.407 250 E N 0.176 120.383 120.200 0.011 0.000 2.244 250 E HA 0.749 5.103 4.350 0.006 0.000 0.266 250 E C -1.129 175.477 176.600 0.009 0.000 0.914 250 E CA -0.733 55.673 56.400 0.010 0.000 0.794 250 E CB 1.926 31.632 29.700 0.010 0.000 1.210 250 E HN 0.307 nan 8.360 nan 0.000 0.414 251 T N 2.667 117.226 114.554 0.008 0.000 2.807 251 T HA 0.313 4.667 4.350 0.006 0.000 0.279 251 T C -0.012 174.693 174.700 0.007 0.000 0.993 251 T CA -0.688 61.416 62.100 0.008 0.000 0.970 251 T CB 0.992 69.864 68.868 0.007 0.000 0.950 251 T HN 0.419 nan 8.240 nan 0.000 0.441 252 M N 2.902 122.507 119.600 0.007 0.000 2.200 252 M HA 0.522 5.006 4.480 0.006 0.000 0.355 252 M C 0.299 176.603 176.300 0.006 0.000 1.283 252 M CA -0.231 55.074 55.300 0.007 0.000 1.124 252 M CB 0.730 33.335 32.600 0.007 0.000 1.625 252 M HN 0.809 nan 8.290 nan 0.000 0.463 253 A N 0.000 122.823 122.820 0.006 0.000 2.254 253 A HA 0.000 4.324 4.320 0.006 0.000 0.244 253 A CA 0.000 52.040 52.037 0.005 0.000 0.836 253 A CB 0.000 19.003 19.000 0.005 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486