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 3bil_1_A DATA FIRST_RESID 67 DATA SEQUENCE TIGVIVPSLI NHYFAAMVTE IQSTASKAGL ATIITNSNED ATTMSGSLEF DATA SEQUENCE LTSHGVDGII CVPNEECANQ LEDLQKQXMP VVLVDRELPG DXTIPTATSN DATA SEQUENCE PQPGIAAAVE LLAHNNALPI GYLSGPMDTS TGRERLEDFK AACANSKIGE DATA SEQUENCE QLVFLGGYEQ SVGFEGATKL LDQGAKTLFA GDSMMTIGVI EACHKAGLVI DATA SEQUENCE GKDVSVIGFD THPLFALQPH PLTVIDQNVE QLAQRAVSIL TELXXXXXXX DATA SEQUENCE XXXTTIPTAL IHRESIINS 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 67 T HA 0.000 nan 4.350 nan 0.000 0.228 67 T C 0.000 174.708 174.700 0.014 0.000 1.109 67 T CA 0.000 62.107 62.100 0.012 0.000 1.349 67 T CB 0.000 68.877 68.868 0.016 0.000 0.612 68 I N -0.154 120.424 120.570 0.015 0.000 2.982 68 I HA 1.028 5.203 4.170 0.008 0.000 0.312 68 I C 0.204 176.335 176.117 0.023 0.000 1.041 68 I CA -1.048 60.262 61.300 0.017 0.000 1.053 68 I CB 1.929 39.937 38.000 0.013 0.000 1.248 68 I HN 0.678 nan 8.210 nan 0.000 0.471 69 G N 2.056 110.872 108.800 0.026 0.000 2.415 69 G HA2 0.581 4.546 3.960 0.008 0.000 0.327 69 G HA3 0.581 4.546 3.960 0.008 0.000 0.327 69 G C -1.316 173.598 174.900 0.024 0.000 1.182 69 G CA -0.666 44.453 45.100 0.033 0.000 0.924 69 G HN 0.829 nan 8.290 nan 0.000 0.470 70 V N 3.055 122.980 119.914 0.018 0.000 2.656 70 V HA 0.802 4.926 4.120 0.008 0.000 0.307 70 V C -0.959 175.134 176.094 -0.001 0.000 1.051 70 V CA -1.014 61.291 62.300 0.009 0.000 0.893 70 V CB 1.453 33.280 31.823 0.007 0.000 0.999 70 V HN 0.602 nan 8.190 nan 0.000 0.426 71 I N 6.148 126.712 120.570 -0.010 0.000 2.465 71 I HA 0.692 4.866 4.170 0.008 0.000 0.291 71 I C -0.714 175.360 176.117 -0.073 0.000 1.014 71 I CA -0.866 60.414 61.300 -0.033 0.000 1.093 71 I CB 1.999 39.985 38.000 -0.023 0.000 1.267 71 I HN 0.503 nan 8.210 nan 0.000 0.431 72 V N 7.809 127.652 119.914 -0.120 0.000 2.971 72 V HA 0.452 4.577 4.120 0.008 0.000 0.309 72 V C -1.830 174.083 176.094 -0.303 0.000 1.130 72 V CA -1.478 60.673 62.300 -0.248 0.000 0.964 72 V CB 3.326 35.041 31.823 -0.181 0.000 1.029 72 V HN 0.559 nan 8.190 nan 0.000 0.427 73 P HA 0.041 nan 4.420 nan 0.000 0.229 73 P C 0.181 177.371 177.300 -0.184 0.000 1.160 73 P CA 0.828 63.740 63.100 -0.313 0.000 0.777 73 P CB 0.569 32.067 31.700 -0.337 0.000 0.814 74 S N -1.650 113.940 115.700 -0.183 0.000 2.552 74 S HA 0.420 4.895 4.470 0.008 0.000 0.272 74 S C -0.197 174.455 174.600 0.087 0.000 1.150 74 S CA -0.685 57.526 58.200 0.020 0.000 0.849 74 S CB 0.405 63.700 63.200 0.157 0.000 1.113 74 S HN -0.122 nan 8.310 nan 0.000 0.458 75 L N 3.128 124.404 121.223 0.088 0.000 2.685 75 L HA 0.363 4.708 4.340 0.008 0.000 0.235 75 L C 2.040 178.973 176.870 0.105 0.000 1.070 75 L CA 0.314 55.207 54.840 0.089 0.000 0.888 75 L CB -0.070 42.011 42.059 0.038 0.000 1.203 75 L HN 0.848 nan 8.230 nan 0.000 0.499 76 I N -2.764 117.872 120.570 0.109 0.000 2.830 76 I HA -0.062 4.113 4.170 0.008 0.000 0.263 76 I C 1.081 177.300 176.117 0.170 0.000 1.230 76 I CA 0.544 61.915 61.300 0.119 0.000 1.480 76 I CB -0.376 37.683 38.000 0.097 0.000 1.095 76 I HN 0.159 nan 8.210 nan 0.000 0.455 77 N N 2.412 121.248 118.700 0.227 0.000 2.438 77 N HA -0.150 4.595 4.740 0.008 0.000 0.267 77 N C 1.115 176.765 175.510 0.233 0.000 1.222 77 N CA 0.466 53.685 53.050 0.281 0.000 0.930 77 N CB 0.162 38.914 38.487 0.441 0.000 1.083 77 N HN 0.401 nan 8.380 nan 0.000 0.476 78 H N 4.295 123.426 119.070 0.102 0.000 2.457 78 H HA -0.183 4.379 4.556 0.009 0.000 0.294 78 H C 1.008 176.341 175.328 0.009 0.000 1.064 78 H CA 1.310 57.355 56.048 -0.006 0.000 1.330 78 H CB 0.160 29.832 29.762 -0.149 0.000 1.395 78 H HN 0.772 nan 8.280 nan 0.000 0.541 79 Y N 0.610 120.839 120.300 -0.119 0.000 2.163 79 Y HA -0.192 4.361 4.550 0.006 0.000 0.288 79 Y C 1.770 177.518 175.900 -0.253 0.000 1.136 79 Y CA 1.770 59.717 58.100 -0.254 0.000 1.147 79 Y CB -0.682 37.595 38.460 -0.305 0.000 0.987 79 Y HN 0.028 nan 8.280 nan 0.000 0.509 80 F N -0.029 119.945 119.950 0.040 0.000 2.407 80 F HA 0.006 4.540 4.527 0.010 0.000 0.299 80 F C 2.460 178.178 175.800 -0.136 0.000 1.097 80 F CA 0.846 58.811 58.000 -0.059 0.000 1.422 80 F CB -1.041 38.015 39.000 0.093 0.000 1.067 80 F HN 0.187 nan 8.300 nan 0.000 0.539 81 A N -0.223 122.604 122.820 0.012 0.000 1.930 81 A HA 0.128 4.452 4.320 0.008 0.000 0.215 81 A C 2.427 179.899 177.584 -0.186 0.000 1.176 81 A CA 1.211 53.207 52.037 -0.068 0.000 0.632 81 A CB -1.072 17.894 19.000 -0.057 0.000 0.819 81 A HN 0.242 nan 8.150 nan 0.000 0.445 82 A N -0.338 122.268 122.820 -0.358 0.000 1.877 82 A HA -0.170 4.155 4.320 0.008 0.000 0.216 82 A C 2.274 179.694 177.584 -0.274 0.000 1.186 82 A CA 1.893 53.707 52.037 -0.372 0.000 0.620 82 A CB -0.589 18.103 19.000 -0.513 0.000 0.822 82 A HN 0.565 nan 8.150 nan 0.000 0.443 83 M N 0.378 119.781 119.600 -0.329 0.000 2.108 83 M HA -0.171 4.314 4.480 0.008 0.000 0.261 83 M C 2.099 178.334 176.300 -0.109 0.000 1.066 83 M CA 2.479 57.635 55.300 -0.240 0.000 1.107 83 M CB -0.280 32.167 32.600 -0.255 0.000 1.356 83 M HN 0.445 nan 8.290 nan 0.000 0.406 84 V N -3.170 116.701 119.914 -0.072 0.000 2.488 84 V HA -0.116 4.009 4.120 0.008 0.000 0.246 84 V C 1.936 178.001 176.094 -0.048 0.000 1.046 84 V CA 2.018 64.295 62.300 -0.039 0.000 1.053 84 V CB -1.598 30.215 31.823 -0.016 0.000 0.679 84 V HN 0.448 nan 8.190 nan 0.000 0.458 85 T N 0.706 115.218 114.554 -0.069 0.000 2.684 85 T HA -0.202 4.152 4.350 0.008 0.000 0.267 85 T C 1.835 176.502 174.700 -0.055 0.000 1.036 85 T CA 2.386 64.450 62.100 -0.061 0.000 1.148 85 T CB -0.341 68.480 68.868 -0.078 0.000 0.863 85 T HN 0.560 nan 8.240 nan 0.000 0.436 86 E N 0.322 120.480 120.200 -0.070 0.000 2.208 86 E HA 0.092 4.447 4.350 0.008 0.000 0.193 86 E C 1.998 178.576 176.600 -0.037 0.000 0.988 86 E CA 0.398 56.765 56.400 -0.055 0.000 0.828 86 E CB -0.281 29.379 29.700 -0.066 0.000 0.763 86 E HN 0.495 nan 8.360 nan 0.000 0.478 87 I N 0.332 120.881 120.570 -0.036 0.000 2.353 87 I HA -0.250 3.925 4.170 0.008 0.000 0.248 87 I C 2.484 178.593 176.117 -0.014 0.000 1.119 87 I CA 0.976 62.265 61.300 -0.019 0.000 1.417 87 I CB -0.085 37.908 38.000 -0.012 0.000 1.078 87 I HN 0.179 nan 8.210 nan 0.000 0.421 88 Q N 0.275 120.065 119.800 -0.018 0.000 2.083 88 Q HA -0.215 4.130 4.340 0.008 0.000 0.198 88 Q C 2.325 178.318 176.000 -0.012 0.000 0.969 88 Q CA 1.997 57.792 55.803 -0.013 0.000 0.838 88 Q CB -0.013 28.716 28.738 -0.015 0.000 0.900 88 Q HN 0.418 nan 8.270 nan 0.000 0.436 89 S N -0.709 114.981 115.700 -0.016 0.000 2.355 89 S HA -0.131 4.344 4.470 0.008 0.000 0.222 89 S C 1.898 176.492 174.600 -0.010 0.000 1.031 89 S CA 1.717 59.908 58.200 -0.014 0.000 0.993 89 S CB -0.563 62.626 63.200 -0.018 0.000 0.859 89 S HN 0.546 nan 8.310 nan 0.000 0.453 90 T N 2.423 116.971 114.554 -0.010 0.000 2.684 90 T HA -0.002 4.353 4.350 0.008 0.000 0.267 90 T C 2.148 176.847 174.700 -0.003 0.000 1.036 90 T CA 1.486 63.583 62.100 -0.006 0.000 1.148 90 T CB -0.938 67.927 68.868 -0.005 0.000 0.863 90 T HN 0.598 nan 8.240 nan 0.000 0.436 91 A N 1.762 124.580 122.820 -0.003 0.000 1.940 91 A HA -0.139 4.186 4.320 0.008 0.000 0.219 91 A C 2.599 180.183 177.584 0.000 0.000 1.176 91 A CA 2.325 54.362 52.037 0.000 0.000 0.631 91 A CB -0.920 18.080 19.000 0.001 0.000 0.814 91 A HN 0.609 nan 8.150 nan 0.000 0.446 92 S N -0.546 115.153 115.700 -0.002 0.000 2.406 92 S HA -0.102 4.372 4.470 0.008 0.000 0.228 92 S C 1.828 176.428 174.600 -0.001 0.000 1.020 92 S CA 1.323 59.522 58.200 -0.001 0.000 0.965 92 S CB -0.336 62.862 63.200 -0.003 0.000 0.798 92 S HN 0.564 nan 8.310 nan 0.000 0.488 93 K N 1.241 121.640 120.400 -0.002 0.000 2.209 93 K HA 0.107 4.432 4.320 0.008 0.000 0.204 93 K C 1.426 178.027 176.600 0.000 0.000 1.048 93 K CA 1.086 57.373 56.287 -0.001 0.000 0.940 93 K CB -0.275 32.224 32.500 -0.001 0.000 0.729 93 K HN 0.525 nan 8.250 nan 0.000 0.451 94 A N 0.531 123.352 122.820 0.001 0.000 2.684 94 A HA 0.328 4.653 4.320 0.008 0.000 0.288 94 A C 0.604 178.189 177.584 0.002 0.000 1.337 94 A CA 0.197 52.235 52.037 0.002 0.000 0.946 94 A CB -0.257 18.744 19.000 0.003 0.000 1.093 94 A HN 0.285 nan 8.150 nan 0.000 0.543 95 G N -0.081 108.720 108.800 0.002 0.000 2.372 95 G HA2 -0.194 3.771 3.960 0.008 0.000 0.297 95 G HA3 -0.194 3.771 3.960 0.008 0.000 0.297 95 G C -0.314 174.588 174.900 0.003 0.000 1.005 95 G CA 0.798 45.900 45.100 0.002 0.000 1.173 95 G HN 0.650 nan 8.290 nan 0.000 0.511 96 L N -0.605 120.619 121.223 0.003 0.000 2.445 96 L HA 0.786 5.131 4.340 0.008 0.000 0.262 96 L C 0.536 177.409 176.870 0.004 0.000 0.974 96 L CA -0.700 54.142 54.840 0.004 0.000 0.822 96 L CB 2.019 44.081 42.059 0.005 0.000 1.339 96 L HN 0.425 nan 8.230 nan 0.000 0.409 97 A N 1.233 124.057 122.820 0.006 0.000 2.240 97 A HA 0.900 5.225 4.320 0.008 0.000 0.292 97 A C -0.421 177.168 177.584 0.008 0.000 1.121 97 A CA -0.299 51.742 52.037 0.007 0.000 0.851 97 A CB 1.040 20.045 19.000 0.009 0.000 1.167 97 A HN 0.609 nan 8.150 nan 0.000 0.503 98 T N 1.199 115.758 114.554 0.008 0.000 3.143 98 T HA 0.443 4.798 4.350 0.008 0.000 0.312 98 T C -0.965 173.742 174.700 0.011 0.000 0.986 98 T CA -0.198 61.907 62.100 0.009 0.000 1.024 98 T CB 0.618 69.488 68.868 0.003 0.000 1.030 98 T HN 0.403 nan 8.240 nan 0.000 0.448 99 I N 4.282 124.863 120.570 0.019 0.000 2.354 99 I HA 0.501 4.676 4.170 0.008 0.000 0.292 99 I C -0.150 175.977 176.117 0.015 0.000 0.989 99 I CA -0.959 60.355 61.300 0.022 0.000 1.188 99 I CB 1.120 39.148 38.000 0.047 0.000 1.342 99 I HN 0.565 nan 8.210 nan 0.000 0.457 100 I N 5.179 125.750 120.570 0.002 0.000 2.437 100 I HA 0.481 4.656 4.170 0.008 0.000 0.298 100 I C 0.662 176.769 176.117 -0.018 0.000 0.984 100 I CA -0.149 61.147 61.300 -0.007 0.000 1.214 100 I CB 1.988 39.980 38.000 -0.013 0.000 1.365 100 I HN 0.689 nan 8.210 nan 0.000 0.469 101 T N 1.576 116.116 114.554 -0.023 0.000 2.901 101 T HA 0.562 4.917 4.350 0.008 0.000 0.293 101 T C -0.955 173.714 174.700 -0.052 0.000 1.084 101 T CA -0.827 61.249 62.100 -0.040 0.000 1.008 101 T CB 1.822 70.667 68.868 -0.038 0.000 1.170 101 T HN 0.482 nan 8.240 nan 0.000 0.509 102 N N 0.618 119.282 118.700 -0.060 0.000 2.448 102 N HA 0.313 5.058 4.740 0.008 0.000 0.279 102 N C 0.613 176.081 175.510 -0.070 0.000 1.025 102 N CA -0.295 52.715 53.050 -0.066 0.000 0.898 102 N CB 2.069 40.526 38.487 -0.050 0.000 1.303 102 N HN 0.735 nan 8.380 nan 0.000 0.495 103 S N 2.695 118.345 115.700 -0.083 0.000 2.558 103 S HA 0.037 4.512 4.470 0.008 0.000 0.217 103 S C 0.227 174.780 174.600 -0.079 0.000 0.975 103 S CA 0.159 58.313 58.200 -0.077 0.000 0.912 103 S CB -0.688 62.465 63.200 -0.078 0.000 0.776 103 S HN 0.705 nan 8.310 nan 0.000 0.526 104 N N 2.512 121.166 118.700 -0.077 0.000 2.678 104 N HA -0.179 4.566 4.740 0.008 0.000 0.249 104 N C -0.692 174.748 175.510 -0.116 0.000 1.119 104 N CA 0.848 53.852 53.050 -0.076 0.000 0.718 104 N CB -1.236 37.212 38.487 -0.065 0.000 1.060 104 N HN 0.514 nan 8.380 nan 0.000 0.552 105 E N -2.398 117.730 120.200 -0.120 0.000 2.637 105 E HA -0.247 4.107 4.350 0.008 0.000 0.265 105 E C -0.713 175.787 176.600 -0.166 0.000 1.073 105 E CA 1.221 57.523 56.400 -0.163 0.000 0.778 105 E CB -1.536 27.964 29.700 -0.334 0.000 1.362 105 E HN 0.730 nan 8.360 nan 0.000 0.413 106 D N -1.144 119.190 120.400 -0.110 0.000 2.471 106 D HA 0.545 5.190 4.640 0.008 0.000 0.245 106 D C 0.903 177.167 176.300 -0.059 0.000 1.116 106 D CA 0.407 54.354 54.000 -0.088 0.000 0.853 106 D CB 1.135 41.888 40.800 -0.078 0.000 1.123 106 D HN 0.040 nan 8.370 nan 0.000 0.540 107 A N 2.584 125.376 122.820 -0.047 0.000 1.883 107 A HA -0.180 4.145 4.320 0.008 0.000 0.217 107 A C 2.024 179.594 177.584 -0.022 0.000 1.186 107 A CA 1.961 53.981 52.037 -0.028 0.000 0.624 107 A CB -0.843 18.146 19.000 -0.019 0.000 0.822 107 A HN 0.638 nan 8.150 nan 0.000 0.444 108 T N 0.156 114.696 114.554 -0.024 0.000 2.699 108 T HA -0.160 4.195 4.350 0.008 0.000 0.268 108 T C 1.979 176.667 174.700 -0.020 0.000 1.036 108 T CA 2.053 64.142 62.100 -0.018 0.000 1.147 108 T CB -0.741 68.115 68.868 -0.020 0.000 0.862 108 T HN 0.626 nan 8.240 nan 0.000 0.446 109 T N 2.065 116.600 114.554 -0.032 0.000 2.708 109 T HA -0.036 4.319 4.350 0.008 0.000 0.266 109 T C 1.945 176.628 174.700 -0.028 0.000 1.037 109 T CA 1.252 63.330 62.100 -0.036 0.000 1.146 109 T CB -0.360 68.479 68.868 -0.049 0.000 0.865 109 T HN 0.308 nan 8.240 nan 0.000 0.435 110 M N 0.897 120.481 119.600 -0.027 0.000 2.175 110 M HA -0.094 4.390 4.480 0.008 0.000 0.264 110 M C 2.528 178.830 176.300 0.003 0.000 1.063 110 M CA 1.240 56.530 55.300 -0.016 0.000 1.119 110 M CB -0.267 32.320 32.600 -0.021 0.000 1.377 110 M HN 0.221 nan 8.290 nan 0.000 0.415 111 S N 0.233 115.935 115.700 0.003 0.000 2.369 111 S HA -0.174 4.301 4.470 0.008 0.000 0.225 111 S C 1.896 176.513 174.600 0.029 0.000 1.043 111 S CA 1.934 60.143 58.200 0.014 0.000 1.074 111 S CB -0.998 62.206 63.200 0.008 0.000 0.962 111 S HN 0.744 nan 8.310 nan 0.000 0.433 112 G N 0.209 109.021 108.800 0.020 0.000 2.505 112 G HA2 -0.224 3.741 3.960 0.008 0.000 0.220 112 G HA3 -0.224 3.741 3.960 0.008 0.000 0.220 112 G C 1.697 176.637 174.900 0.068 0.000 1.145 112 G CA 1.415 46.535 45.100 0.033 0.000 0.761 112 G HN 0.570 nan 8.290 nan 0.000 0.571 113 S N 0.246 115.972 115.700 0.044 0.000 2.345 113 S HA -0.005 4.470 4.470 0.008 0.000 0.220 113 S C 2.373 177.056 174.600 0.139 0.000 1.031 113 S CA 1.030 59.276 58.200 0.076 0.000 0.996 113 S CB -0.272 62.942 63.200 0.024 0.000 0.882 113 S HN 0.324 nan 8.310 nan 0.000 0.445 114 L N 1.648 122.923 121.223 0.086 0.000 1.970 114 L HA -0.163 4.182 4.340 0.008 0.000 0.212 114 L C 2.722 179.646 176.870 0.090 0.000 1.071 114 L CA 1.660 56.545 54.840 0.075 0.000 0.751 114 L CB -0.689 41.397 42.059 0.045 0.000 0.889 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 E N 0.226 120.481 120.200 0.091 0.000 2.086 115 E HA -0.333 4.022 4.350 0.008 0.000 0.205 115 E C 2.203 178.886 176.600 0.138 0.000 1.027 115 E CA 2.318 58.775 56.400 0.094 0.000 0.830 115 E CB -0.268 29.489 29.700 0.094 0.000 0.751 115 E HN 0.432 nan 8.360 nan 0.000 0.456 116 F N 0.958 120.941 119.950 0.055 0.000 2.113 116 F HA -0.094 4.437 4.527 0.007 0.000 0.297 116 F C 2.284 178.165 175.800 0.135 0.000 1.103 116 F CA 1.094 59.155 58.000 0.101 0.000 1.248 116 F CB -0.219 38.796 39.000 0.025 0.000 0.999 116 F HN -0.008 nan 8.300 nan 0.000 0.475 117 L N 0.037 121.384 121.223 0.207 0.000 2.042 117 L HA -0.236 4.109 4.340 0.008 0.000 0.210 117 L C 2.627 179.497 176.870 -0.000 0.000 1.076 117 L CA 2.052 56.954 54.840 0.103 0.000 0.749 117 L CB -1.061 41.072 42.059 0.123 0.000 0.893 117 L HN 0.384 nan 8.230 nan 0.000 0.432 118 T N -5.564 108.991 114.554 0.002 0.000 2.985 118 T HA -0.081 4.273 4.350 0.008 0.000 0.266 118 T C 1.951 176.607 174.700 -0.073 0.000 1.076 118 T CA 1.028 63.114 62.100 -0.023 0.000 1.135 118 T CB -0.041 68.822 68.868 -0.008 0.000 0.890 118 T HN 0.073 nan 8.240 nan 0.000 0.480 119 S N 0.772 116.410 115.700 -0.104 0.000 2.442 119 S HA -0.072 4.403 4.470 0.008 0.000 0.236 119 S C 0.938 175.286 174.600 -0.420 0.000 1.007 119 S CA 0.918 58.984 58.200 -0.222 0.000 0.965 119 S CB -0.366 62.706 63.200 -0.213 0.000 0.773 119 S HN 0.773 nan 8.310 nan 0.000 0.504 120 H N -0.915 117.965 119.070 -0.318 0.000 2.581 120 H HA 0.383 4.941 4.556 0.004 0.000 0.275 120 H C 1.038 176.271 175.328 -0.158 0.000 1.126 120 H CA 0.132 56.005 56.048 -0.292 0.000 1.097 120 H CB 0.384 29.857 29.762 -0.482 0.000 1.626 120 H HN 0.272 nan 8.280 nan 0.000 0.565 121 G N 1.467 110.232 108.800 -0.058 0.000 2.272 121 G HA2 -0.264 3.701 3.960 0.008 0.000 0.280 121 G HA3 -0.264 3.701 3.960 0.008 0.000 0.280 121 G C 0.293 175.187 174.900 -0.009 0.000 1.067 121 G CA 0.294 45.373 45.100 -0.036 0.000 0.902 121 G HN 0.535 nan 8.290 nan 0.000 0.500 122 V N -2.291 117.622 119.914 -0.002 0.000 2.614 122 V HA 0.550 4.675 4.120 0.008 0.000 0.291 122 V C 1.293 177.389 176.094 0.004 0.000 1.049 122 V CA 0.456 62.762 62.300 0.009 0.000 1.038 122 V CB 1.300 33.136 31.823 0.021 0.000 0.980 122 V HN 0.128 nan 8.190 nan 0.000 0.481 123 D N 3.755 124.158 120.400 0.005 0.000 2.144 123 D HA 0.165 4.810 4.640 0.008 0.000 0.199 123 D C 0.885 177.188 176.300 0.006 0.000 0.984 123 D CA 2.072 56.074 54.000 0.003 0.000 0.834 123 D CB -0.088 40.715 40.800 0.004 0.000 0.955 123 D HN 1.001 nan 8.370 nan 0.000 0.465 124 G N -1.006 107.800 108.800 0.010 0.000 2.704 124 G HA2 0.622 4.587 3.960 0.008 0.000 0.293 124 G HA3 0.622 4.587 3.960 0.008 0.000 0.293 124 G C -1.432 173.478 174.900 0.016 0.000 1.421 124 G CA -0.689 44.418 45.100 0.012 0.000 0.870 124 G HN 0.009 nan 8.290 nan 0.000 0.492 125 I N 1.090 121.670 120.570 0.018 0.000 2.447 125 I HA 0.398 4.573 4.170 0.008 0.000 0.287 125 I C -0.649 175.480 176.117 0.021 0.000 1.023 125 I CA -0.586 60.727 61.300 0.021 0.000 1.083 125 I CB 1.992 40.006 38.000 0.023 0.000 1.245 125 I HN 0.186 nan 8.210 nan 0.000 0.434 126 I N 6.066 126.648 120.570 0.021 0.000 2.377 126 I HA 0.454 4.629 4.170 0.008 0.000 0.293 126 I C -0.488 175.642 176.117 0.023 0.000 0.987 126 I CA -0.431 60.884 61.300 0.024 0.000 1.185 126 I CB 1.791 39.805 38.000 0.024 0.000 1.341 126 I HN 0.590 nan 8.210 nan 0.000 0.455 127 C N 6.217 125.533 119.300 0.028 0.000 3.082 127 C HA 0.604 5.069 4.460 0.008 0.000 0.324 127 C C -0.945 174.061 174.990 0.027 0.000 1.210 127 C CA -0.413 58.616 59.018 0.018 0.000 1.366 127 C CB 1.394 29.142 27.740 0.015 0.000 1.756 127 C HN 0.499 nan 8.230 nan 0.000 0.485 128 V N 6.631 126.546 119.914 0.002 0.000 2.288 128 V HA 0.375 4.500 4.120 0.008 0.000 0.266 128 V C -1.819 174.274 176.094 -0.003 0.000 1.048 128 V CA -0.904 61.402 62.300 0.011 0.000 0.842 128 V CB 0.934 32.724 31.823 -0.055 0.000 1.064 128 V HN 0.832 nan 8.190 nan 0.000 0.472 129 P HA 0.065 nan 4.420 nan 0.000 0.271 129 P C -0.279 177.034 177.300 0.022 0.000 1.220 129 P CA -0.103 63.009 63.100 0.020 0.000 0.768 129 P CB 0.727 32.445 31.700 0.031 0.000 0.848 130 N N 2.687 121.393 118.700 0.010 0.000 2.520 130 N HA -0.010 4.735 4.740 0.008 0.000 0.273 130 N C 1.059 176.582 175.510 0.022 0.000 1.155 130 N CA 0.036 53.096 53.050 0.017 0.000 0.967 130 N CB 0.707 39.194 38.487 -0.001 0.000 1.092 130 N HN 0.338 nan 8.380 nan 0.000 0.457 131 E N 1.757 121.976 120.200 0.031 0.000 2.153 131 E HA -0.139 4.216 4.350 0.008 0.000 0.194 131 E C 0.298 176.910 176.600 0.020 0.000 0.988 131 E CA 0.898 57.315 56.400 0.028 0.000 0.811 131 E CB 0.172 29.892 29.700 0.033 0.000 0.746 131 E HN 0.653 nan 8.360 nan 0.000 0.466 132 E N -0.426 119.783 120.200 0.016 0.000 2.482 132 E HA -0.083 4.272 4.350 0.008 0.000 0.200 132 E C 0.416 177.020 176.600 0.008 0.000 1.147 132 E CA 0.109 56.515 56.400 0.010 0.000 0.912 132 E CB 0.031 29.734 29.700 0.005 0.000 0.938 132 E HN 0.255 nan 8.360 nan 0.000 0.519 133 C N -0.486 118.820 119.300 0.010 0.000 3.512 133 C HA 0.333 4.798 4.460 0.008 0.000 0.276 133 C C 2.138 177.136 174.990 0.012 0.000 1.592 133 C CA -0.214 58.809 59.018 0.009 0.000 1.803 133 C CB -0.215 27.529 27.740 0.007 0.000 2.996 133 C HN 0.492 nan 8.230 nan 0.000 0.590 134 A N 2.011 124.839 122.820 0.014 0.000 1.948 134 A HA -0.214 4.111 4.320 0.008 0.000 0.220 134 A C 1.901 179.493 177.584 0.013 0.000 1.177 134 A CA 2.216 54.262 52.037 0.015 0.000 0.636 134 A CB -0.372 18.637 19.000 0.016 0.000 0.815 134 A HN 0.628 nan 8.150 nan 0.000 0.449 135 N N 0.097 118.804 118.700 0.012 0.000 2.062 135 N HA -0.160 4.584 4.740 0.008 0.000 0.191 135 N C 1.926 177.443 175.510 0.011 0.000 1.042 135 N CA 1.820 54.876 53.050 0.010 0.000 0.845 135 N CB -0.705 37.787 38.487 0.009 0.000 1.024 135 N HN 0.727 nan 8.380 nan 0.000 0.424 136 Q N 0.372 120.178 119.800 0.011 0.000 2.181 136 Q HA -0.029 4.316 4.340 0.008 0.000 0.205 136 Q C 2.028 178.036 176.000 0.013 0.000 0.980 136 Q CA 0.817 56.627 55.803 0.012 0.000 0.862 136 Q CB -0.240 28.506 28.738 0.014 0.000 0.905 136 Q HN 0.341 nan 8.270 nan 0.000 0.429 137 L N 0.256 121.487 121.223 0.014 0.000 2.217 137 L HA -0.147 4.198 4.340 0.008 0.000 0.211 137 L C 2.170 179.049 176.870 0.014 0.000 1.107 137 L CA 0.765 55.614 54.840 0.015 0.000 0.783 137 L CB 0.001 42.070 42.059 0.017 0.000 0.919 137 L HN 0.189 nan 8.230 nan 0.000 0.442 138 E N 0.055 120.263 120.200 0.013 0.000 2.051 138 E HA -0.178 4.177 4.350 0.008 0.000 0.189 138 E C 1.669 178.274 176.600 0.010 0.000 0.979 138 E CA 0.938 57.345 56.400 0.012 0.000 0.803 138 E CB 0.072 29.779 29.700 0.011 0.000 0.761 138 E HN 0.257 nan 8.360 nan 0.000 0.451 139 D N 0.056 120.461 120.400 0.009 0.000 2.133 139 D HA -0.194 4.451 4.640 0.008 0.000 0.192 139 D C 1.837 178.141 176.300 0.007 0.000 1.001 139 D CA 0.986 54.990 54.000 0.007 0.000 0.844 139 D CB -0.177 40.627 40.800 0.007 0.000 0.944 139 D HN 0.181 nan 8.370 nan 0.000 0.447 140 L N 0.185 121.413 121.223 0.008 0.000 2.083 140 L HA -0.194 4.151 4.340 0.008 0.000 0.209 140 L C 2.534 179.408 176.870 0.007 0.000 1.083 140 L CA 1.042 55.886 54.840 0.008 0.000 0.752 140 L CB -0.473 41.592 42.059 0.011 0.000 0.899 140 L HN 0.151 nan 8.230 nan 0.000 0.433 141 Q N 0.652 120.457 119.800 0.009 0.000 2.084 141 Q HA -0.226 4.119 4.340 0.008 0.000 0.202 141 Q C 2.086 178.090 176.000 0.006 0.000 0.978 141 Q CA 1.511 57.319 55.803 0.008 0.000 0.844 141 Q CB 0.123 28.867 28.738 0.010 0.000 0.898 141 Q HN 0.396 nan 8.270 nan 0.000 0.426 142 K N 0.001 120.404 120.400 0.005 0.000 2.362 142 K HA -0.083 4.242 4.320 0.008 0.000 0.200 142 K C 0.626 177.227 176.600 0.001 0.000 1.046 142 K CA 0.472 56.761 56.287 0.004 0.000 0.952 142 K CB 0.142 32.644 32.500 0.004 0.000 0.753 142 K HN 0.336 nan 8.250 nan 0.000 0.466 146 P HA 0.251 nan 4.420 nan 0.000 0.264 146 P C -0.592 176.715 177.300 0.013 0.000 1.236 146 P CA -0.152 62.954 63.100 0.009 0.000 0.811 146 P CB -0.044 31.661 31.700 0.009 0.000 0.840 147 V N 2.476 122.399 119.914 0.015 0.000 2.667 147 V HA 0.726 4.851 4.120 0.008 0.000 0.308 147 V C -0.185 175.921 176.094 0.021 0.000 1.048 147 V CA -0.926 61.385 62.300 0.018 0.000 0.928 147 V CB 2.286 34.120 31.823 0.018 0.000 1.004 147 V HN 0.145 nan 8.190 nan 0.000 0.444 148 V N 4.546 124.475 119.914 0.024 0.000 2.686 148 V HA 0.499 4.623 4.120 0.008 0.000 0.306 148 V C -0.391 175.724 176.094 0.035 0.000 1.065 148 V CA -0.423 61.894 62.300 0.029 0.000 0.894 148 V CB 1.786 33.626 31.823 0.029 0.000 1.004 148 V HN 0.839 nan 8.190 nan 0.000 0.424 149 L N 4.987 126.234 121.223 0.041 0.000 2.322 149 L HA 0.854 5.199 4.340 0.008 0.000 0.279 149 L C -0.423 176.487 176.870 0.067 0.000 1.036 149 L CA -0.870 54.001 54.840 0.051 0.000 0.807 149 L CB 1.846 43.935 42.059 0.049 0.000 1.226 149 L HN 0.569 nan 8.230 nan 0.000 0.433 150 V N -1.998 117.969 119.914 0.088 0.000 2.876 150 V HA 0.550 4.675 4.120 0.008 0.000 0.312 150 V C -0.093 176.108 176.094 0.178 0.000 1.085 150 V CA -0.517 61.856 62.300 0.122 0.000 0.945 150 V CB 1.579 33.476 31.823 0.124 0.000 1.017 150 V HN 0.884 nan 8.190 nan 0.000 0.428 151 D N 1.145 121.664 120.400 0.198 0.000 3.737 151 D HA -0.236 4.409 4.640 0.008 0.000 0.202 151 D C 0.646 177.056 176.300 0.184 0.000 1.425 151 D CA 2.535 56.683 54.000 0.247 0.000 2.310 151 D CB -0.442 40.616 40.800 0.430 0.000 1.268 151 D HN 0.872 nan 8.370 nan 0.000 0.410 152 R N 0.651 121.252 120.500 0.168 0.000 2.664 152 R HA 0.593 4.938 4.340 0.008 0.000 0.286 152 R C -0.533 175.820 176.300 0.089 0.000 0.967 152 R CA -0.594 55.578 56.100 0.121 0.000 0.933 152 R CB 1.729 32.101 30.300 0.121 0.000 1.146 152 R HN 0.129 nan 8.270 nan 0.000 0.468 153 E N 2.254 122.497 120.200 0.071 0.000 2.195 153 E HA 0.249 4.604 4.350 0.008 0.000 0.271 153 E C -0.475 176.152 176.600 0.046 0.000 0.923 153 E CA -0.736 55.698 56.400 0.056 0.000 0.790 153 E CB 1.777 31.507 29.700 0.050 0.000 1.155 153 E HN 0.291 nan 8.360 nan 0.000 0.402 154 L N 4.736 125.983 121.223 0.040 0.000 2.455 154 L HA 0.049 4.394 4.340 0.008 0.000 0.272 154 L C -1.066 175.821 176.870 0.029 0.000 1.174 154 L CA -1.007 53.852 54.840 0.033 0.000 0.869 154 L CB 0.263 42.339 42.059 0.028 0.000 1.130 154 L HN 0.423 nan 8.230 nan 0.000 0.474 155 P HA -0.025 nan 4.420 nan 0.000 0.234 155 P C 0.585 177.896 177.300 0.020 0.000 1.167 155 P CA 0.668 63.782 63.100 0.023 0.000 0.763 155 P CB 0.521 32.234 31.700 0.022 0.000 0.835 156 G N -0.682 108.129 108.800 0.019 0.000 3.190 156 G HA2 0.157 4.122 3.960 0.008 0.000 0.191 156 G HA3 0.157 4.122 3.960 0.008 0.000 0.191 156 G C -0.640 174.270 174.900 0.016 0.000 1.523 156 G CA -0.207 44.902 45.100 0.016 0.000 0.842 156 G HN -0.011 nan 8.290 nan 0.000 0.782 160 I N 4.248 124.830 120.570 0.019 0.000 2.662 160 I HA 0.272 4.447 4.170 0.008 0.000 0.285 160 I C -2.317 173.815 176.117 0.024 0.000 1.161 160 I CA -1.612 59.700 61.300 0.021 0.000 1.415 160 I CB -0.153 37.860 38.000 0.022 0.000 1.385 160 I HN 0.067 nan 8.210 nan 0.000 0.552 161 P HA 0.050 nan 4.420 nan 0.000 0.264 161 P C -0.363 176.956 177.300 0.032 0.000 1.193 161 P CA 0.079 63.195 63.100 0.026 0.000 0.763 161 P CB 0.394 32.108 31.700 0.024 0.000 0.810 162 T N -0.171 114.405 114.554 0.037 0.000 2.876 162 T HA 0.771 5.126 4.350 0.008 0.000 0.289 162 T C -0.759 173.971 174.700 0.050 0.000 1.014 162 T CA -1.030 61.098 62.100 0.046 0.000 0.986 162 T CB 1.852 70.749 68.868 0.049 0.000 1.021 162 T HN 0.312 nan 8.240 nan 0.000 0.458 163 A N 2.815 125.670 122.820 0.059 0.000 2.291 163 A HA 0.810 5.135 4.320 0.008 0.000 0.311 163 A C 0.333 177.967 177.584 0.084 0.000 1.224 163 A CA -0.748 51.328 52.037 0.063 0.000 0.821 163 A CB 0.560 19.594 19.000 0.057 0.000 1.172 163 A HN 1.282 nan 8.150 nan 0.000 0.494 164 T N -0.736 113.869 114.554 0.085 0.000 2.901 164 T HA 0.756 5.110 4.350 0.008 0.000 0.293 164 T C 0.064 174.826 174.700 0.104 0.000 1.084 164 T CA -0.188 61.975 62.100 0.104 0.000 1.008 164 T CB 1.368 70.292 68.868 0.093 0.000 1.170 164 T HN 1.284 nan 8.240 nan 0.000 0.509 165 S N 1.392 117.166 115.700 0.124 0.000 2.554 165 S HA 0.401 4.876 4.470 0.008 0.000 0.278 165 S C -0.153 174.513 174.600 0.110 0.000 1.242 165 S CA -0.811 57.463 58.200 0.122 0.000 1.051 165 S CB 0.428 63.720 63.200 0.154 0.000 0.986 165 S HN 0.813 nan 8.310 nan 0.000 0.502 166 N N 3.202 121.960 118.700 0.097 0.000 2.406 166 N HA 0.369 5.113 4.740 0.008 0.000 0.251 166 N C -1.915 173.663 175.510 0.112 0.000 1.069 166 N CA -2.409 50.696 53.050 0.091 0.000 0.947 166 N CB 1.213 39.742 38.487 0.070 0.000 1.111 166 N HN 0.376 nan 8.380 nan 0.000 0.497 167 P HA -0.040 nan 4.420 nan 0.000 0.240 167 P C 1.002 178.401 177.300 0.164 0.000 1.190 167 P CA 0.360 63.577 63.100 0.195 0.000 0.781 167 P CB 0.496 32.333 31.700 0.228 0.000 0.931 168 Q N 0.719 120.585 119.800 0.109 0.000 2.050 168 Q HA -0.085 4.260 4.340 0.008 0.000 0.202 168 Q C -0.795 175.255 176.000 0.082 0.000 0.980 168 Q CA 2.260 58.114 55.803 0.085 0.000 0.840 168 Q CB -1.823 26.947 28.738 0.054 0.000 0.898 168 Q HN 0.204 nan 8.270 nan 0.000 0.424 169 P HA -0.088 nan 4.420 nan 0.000 0.215 169 P C 1.236 178.577 177.300 0.068 0.000 1.157 169 P CA 2.026 65.164 63.100 0.062 0.000 0.868 169 P CB -0.582 31.151 31.700 0.054 0.000 0.788 170 G N -0.362 108.482 108.800 0.073 0.000 2.404 170 G HA2 -0.212 3.753 3.960 0.008 0.000 0.215 170 G HA3 -0.212 3.753 3.960 0.008 0.000 0.215 170 G C 1.537 176.508 174.900 0.117 0.000 1.174 170 G CA 0.567 45.698 45.100 0.052 0.000 0.780 170 G HN 0.218 nan 8.290 nan 0.000 0.537 171 I N 1.474 122.169 120.570 0.209 0.000 2.179 171 I HA -0.173 4.002 4.170 0.008 0.000 0.242 171 I C 3.315 179.565 176.117 0.222 0.000 1.088 171 I CA 1.024 62.525 61.300 0.335 0.000 1.357 171 I CB -0.266 37.926 38.000 0.320 0.000 1.051 171 I HN 0.234 nan 8.210 nan 0.000 0.409 172 A N 0.760 123.650 122.820 0.117 0.000 1.908 172 A HA -0.208 4.117 4.320 0.008 0.000 0.218 172 A C 2.517 180.133 177.584 0.054 0.000 1.181 172 A CA 2.103 54.175 52.037 0.057 0.000 0.627 172 A CB -0.870 18.150 19.000 0.034 0.000 0.818 172 A HN 0.456 nan 8.150 nan 0.000 0.445 173 A N -0.415 122.443 122.820 0.063 0.000 1.929 173 A HA 0.258 4.583 4.320 0.008 0.000 0.216 173 A C 2.489 180.083 177.584 0.017 0.000 1.176 173 A CA 1.806 53.870 52.037 0.044 0.000 0.628 173 A CB -0.939 18.098 19.000 0.061 0.000 0.816 173 A HN 1.023 nan 8.150 nan 0.000 0.444 174 A N -0.385 122.459 122.820 0.040 0.000 1.877 174 A HA -0.030 4.295 4.320 0.008 0.000 0.216 174 A C 2.231 179.886 177.584 0.119 0.000 1.186 174 A CA 1.857 53.904 52.037 0.016 0.000 0.620 174 A CB -0.991 17.991 19.000 -0.030 0.000 0.822 174 A HN 0.372 nan 8.150 nan 0.000 0.443 175 V N 0.098 120.137 119.914 0.209 0.000 2.295 175 V HA -0.239 3.886 4.120 0.008 0.000 0.246 175 V C 2.638 178.719 176.094 -0.023 0.000 1.049 175 V CA 2.184 64.561 62.300 0.129 0.000 1.024 175 V CB -0.752 31.089 31.823 0.030 0.000 0.648 175 V HN 0.515 nan 8.190 nan 0.000 0.447 176 E N -0.143 120.010 120.200 -0.079 0.000 2.065 176 E HA -0.274 4.081 4.350 0.008 0.000 0.201 176 E C 2.135 178.529 176.600 -0.344 0.000 1.016 176 E CA 1.643 57.899 56.400 -0.239 0.000 0.818 176 E CB -0.560 29.045 29.700 -0.158 0.000 0.749 176 E HN 0.432 nan 8.360 nan 0.000 0.453 177 L N 0.706 121.845 121.223 -0.140 0.000 2.046 177 L HA -0.154 4.191 4.340 0.008 0.000 0.208 177 L C 2.386 179.231 176.870 -0.041 0.000 1.077 177 L CA 1.352 56.154 54.840 -0.063 0.000 0.747 177 L CB -0.540 41.477 42.059 -0.071 0.000 0.896 177 L HN 0.106 nan 8.230 nan 0.000 0.432 178 L N -0.964 120.245 121.223 -0.023 0.000 2.046 178 L HA -0.192 4.153 4.340 0.008 0.000 0.208 178 L C 2.656 179.528 176.870 0.003 0.000 1.077 178 L CA 1.234 56.086 54.840 0.020 0.000 0.747 178 L CB -0.990 41.125 42.059 0.093 0.000 0.896 178 L HN 0.346 nan 8.230 nan 0.000 0.432 179 A N -0.474 122.311 122.820 -0.059 0.000 1.877 179 A HA -0.240 4.085 4.320 0.008 0.000 0.216 179 A C 2.025 179.616 177.584 0.012 0.000 1.186 179 A CA 1.706 53.708 52.037 -0.059 0.000 0.620 179 A CB -1.041 17.882 19.000 -0.128 0.000 0.822 179 A HN 0.509 nan 8.150 nan 0.000 0.443 180 H N -0.440 118.645 119.070 0.025 0.000 2.421 180 H HA -0.041 4.520 4.556 0.008 0.000 0.298 180 H C 1.194 176.535 175.328 0.022 0.000 1.087 180 H CA 0.906 56.968 56.048 0.023 0.000 1.330 180 H CB 0.056 29.835 29.762 0.028 0.000 1.388 180 H HN 0.428 nan 8.280 nan 0.000 0.526 181 N N 0.967 119.746 118.700 0.131 0.000 2.383 181 N HA -0.089 4.656 4.740 0.008 0.000 0.192 181 N C 0.107 175.650 175.510 0.056 0.000 1.141 181 N CA 0.144 53.242 53.050 0.080 0.000 0.851 181 N CB 0.161 38.682 38.487 0.057 0.000 0.976 181 N HN 0.330 nan 8.380 nan 0.000 0.465 182 N N 0.905 119.640 118.700 0.058 0.000 2.708 182 N HA -0.234 4.510 4.740 0.008 0.000 0.251 182 N C -0.495 175.036 175.510 0.035 0.000 1.017 182 N CA 0.585 53.660 53.050 0.042 0.000 0.742 182 N CB -1.021 37.488 38.487 0.037 0.000 0.943 182 N HN 0.278 nan 8.380 nan 0.000 0.539 183 A N 0.461 123.304 122.820 0.038 0.000 3.260 183 A HA 0.480 4.805 4.320 0.008 0.000 0.268 183 A C 0.197 177.810 177.584 0.049 0.000 1.491 183 A CA -0.369 51.689 52.037 0.036 0.000 1.181 183 A CB 0.020 19.039 19.000 0.032 0.000 1.137 183 A HN 0.342 nan 8.150 nan 0.000 0.642 184 L N 0.560 121.809 121.223 0.044 0.000 2.319 184 L HA 0.536 4.881 4.340 0.008 0.000 0.267 184 L C -2.253 174.642 176.870 0.043 0.000 1.011 184 L CA -2.443 52.428 54.840 0.052 0.000 0.818 184 L CB 2.239 44.323 42.059 0.042 0.000 1.316 184 L HN 0.184 nan 8.230 nan 0.000 0.432 185 P HA 0.317 nan 4.420 nan 0.000 0.276 185 P C -0.921 176.439 177.300 0.100 0.000 1.244 185 P CA -0.256 62.886 63.100 0.070 0.000 0.801 185 P CB 0.870 32.607 31.700 0.062 0.000 1.006 186 I N 0.515 121.176 120.570 0.152 0.000 2.331 186 I HA 0.364 4.539 4.170 0.008 0.000 0.292 186 I C 1.070 177.301 176.117 0.189 0.000 0.998 186 I CA -0.393 61.034 61.300 0.212 0.000 1.267 186 I CB 1.265 39.478 38.000 0.356 0.000 1.386 186 I HN 0.329 nan 8.210 nan 0.000 0.476 187 G N 5.837 114.713 108.800 0.127 0.000 2.475 187 G HA2 0.236 4.201 3.960 0.008 0.000 0.322 187 G HA3 0.236 4.201 3.960 0.008 0.000 0.322 187 G C -1.023 173.890 174.900 0.021 0.000 1.044 187 G CA -0.233 44.910 45.100 0.072 0.000 1.047 187 G HN 0.517 nan 8.290 nan 0.000 0.436 188 Y N 3.534 123.686 120.300 -0.247 0.000 2.313 188 Y HA 0.519 5.073 4.550 0.007 0.000 0.332 188 Y C -0.470 175.263 175.900 -0.279 0.000 1.071 188 Y CA -1.153 56.630 58.100 -0.530 0.000 1.169 188 Y CB 1.580 39.112 38.460 -1.546 0.000 1.192 188 Y HN 0.371 nan 8.280 nan 0.000 0.487 189 L N 6.825 127.585 121.223 -0.773 0.000 2.297 189 L HA 0.390 4.735 4.340 0.008 0.000 0.277 189 L C 0.001 176.445 176.870 -0.708 0.000 1.040 189 L CA 0.059 54.612 54.840 -0.478 0.000 0.867 189 L CB 0.474 42.351 42.059 -0.304 0.000 1.244 189 L HN 0.714 nan 8.230 nan 0.000 0.433 190 S N 2.614 118.056 115.700 -0.429 0.000 2.580 190 S HA 0.616 5.090 4.470 0.008 0.000 0.266 190 S C 0.492 174.980 174.600 -0.187 0.000 1.354 190 S CA 0.125 58.180 58.200 -0.242 0.000 1.008 190 S CB 0.421 63.624 63.200 0.005 0.000 0.898 190 S HN 0.851 nan 8.310 nan 0.000 0.555 191 G N 1.191 109.894 108.800 -0.162 0.000 2.601 191 G HA2 0.591 4.556 3.960 0.008 0.000 0.317 191 G HA3 0.591 4.556 3.960 0.008 0.000 0.317 191 G C -2.960 171.835 174.900 -0.176 0.000 1.246 191 G CA -1.728 43.259 45.100 -0.188 0.000 1.012 191 G HN 0.606 nan 8.290 nan 0.000 0.494 192 P HA -0.042 nan 4.420 nan 0.000 0.259 192 P C 0.744 177.980 177.300 -0.106 0.000 1.163 192 P CA 0.301 63.245 63.100 -0.261 0.000 0.760 192 P CB 0.486 31.890 31.700 -0.494 0.000 0.762 193 M N 2.217 121.783 119.600 -0.056 0.000 2.659 193 M HA -0.052 4.433 4.480 0.008 0.000 0.243 193 M C 0.765 177.066 176.300 0.002 0.000 1.111 193 M CA 1.122 56.407 55.300 -0.025 0.000 1.070 193 M CB -1.174 31.410 32.600 -0.027 0.000 1.525 193 M HN 0.346 nan 8.290 nan 0.000 0.517 194 D N -0.536 119.879 120.400 0.025 0.000 2.328 194 D HA -0.008 4.637 4.640 0.008 0.000 0.226 194 D C 0.360 176.697 176.300 0.061 0.000 1.066 194 D CA 0.097 54.129 54.000 0.054 0.000 0.861 194 D CB -0.232 40.623 40.800 0.092 0.000 0.912 194 D HN 0.193 nan 8.370 nan 0.000 0.521 195 T N -2.977 111.602 114.554 0.042 0.000 2.855 195 T HA 0.410 4.765 4.350 0.008 0.000 0.281 195 T C 1.323 176.041 174.700 0.030 0.000 1.007 195 T CA -0.296 61.833 62.100 0.048 0.000 1.009 195 T CB 1.872 70.773 68.868 0.055 0.000 0.983 195 T HN -0.004 nan 8.240 nan 0.000 0.455 196 S N 2.053 117.777 115.700 0.040 0.000 2.383 196 S HA -0.178 4.297 4.470 0.008 0.000 0.229 196 S C 1.966 176.581 174.600 0.024 0.000 1.030 196 S CA 1.563 59.783 58.200 0.034 0.000 1.002 196 S CB -1.400 61.826 63.200 0.044 0.000 0.829 196 S HN 0.773 nan 8.310 nan 0.000 0.467 197 T N 2.206 116.775 114.554 0.025 0.000 2.607 197 T HA -0.050 4.305 4.350 0.008 0.000 0.267 197 T C 2.022 176.699 174.700 -0.039 0.000 1.049 197 T CA 1.858 63.955 62.100 -0.005 0.000 1.162 197 T CB -1.285 67.584 68.868 0.002 0.000 0.863 197 T HN 0.660 nan 8.240 nan 0.000 0.424 198 G N 1.696 110.470 108.800 -0.043 0.000 2.442 198 G HA2 -0.261 3.704 3.960 0.008 0.000 0.219 198 G HA3 -0.261 3.704 3.960 0.008 0.000 0.219 198 G C 1.617 176.507 174.900 -0.017 0.000 1.141 198 G CA 1.136 46.204 45.100 -0.053 0.000 0.763 198 G HN 0.641 nan 8.290 nan 0.000 0.554 199 R N -0.393 120.102 120.500 -0.008 0.000 2.075 199 R HA 0.258 4.603 4.340 0.008 0.000 0.220 199 R C 2.057 178.357 176.300 -0.000 0.000 1.118 199 R CA 0.691 56.790 56.100 -0.002 0.000 0.986 199 R CB -0.712 29.588 30.300 -0.000 0.000 0.884 199 R HN 0.166 nan 8.270 nan 0.000 0.439 200 E N 1.476 121.680 120.200 0.006 0.000 2.113 200 E HA -0.238 4.117 4.350 0.008 0.000 0.210 200 E C 2.072 178.680 176.600 0.012 0.000 1.040 200 E CA 1.972 58.381 56.400 0.014 0.000 0.847 200 E CB -0.052 29.664 29.700 0.027 0.000 0.755 200 E HN 0.410 nan 8.360 nan 0.000 0.459 201 R N -0.161 120.345 120.500 0.010 0.000 2.153 201 R HA -0.069 4.275 4.340 0.008 0.000 0.218 201 R C 2.480 178.748 176.300 -0.054 0.000 1.072 201 R CA 0.575 56.688 56.100 0.021 0.000 0.990 201 R CB -0.208 30.102 30.300 0.016 0.000 0.889 201 R HN 0.140 nan 8.270 nan 0.000 0.452 202 L N 1.388 122.585 121.223 -0.044 0.000 2.131 202 L HA -0.029 4.316 4.340 0.008 0.000 0.206 202 L C 1.725 178.551 176.870 -0.074 0.000 1.087 202 L CA 1.581 56.352 54.840 -0.114 0.000 0.767 202 L CB -0.099 41.961 42.059 0.002 0.000 0.917 202 L HN 0.025 nan 8.230 nan 0.000 0.441 203 E N 0.058 120.234 120.200 -0.040 0.000 2.048 203 E HA -0.271 4.084 4.350 0.008 0.000 0.202 203 E C 1.757 178.321 176.600 -0.059 0.000 1.021 203 E CA 1.777 58.153 56.400 -0.040 0.000 0.825 203 E CB -0.373 29.314 29.700 -0.022 0.000 0.756 203 E HN 0.564 nan 8.360 nan 0.000 0.454 204 D N 0.187 120.561 120.400 -0.043 0.000 2.144 204 D HA -0.157 4.488 4.640 0.008 0.000 0.199 204 D C 1.726 177.975 176.300 -0.085 0.000 0.984 204 D CA 0.768 54.745 54.000 -0.037 0.000 0.834 204 D CB -0.384 40.429 40.800 0.021 0.000 0.955 204 D HN 0.139 nan 8.370 nan 0.000 0.465 205 F N 1.684 121.443 119.950 -0.317 0.000 2.186 205 F HA -0.101 4.430 4.527 0.008 0.000 0.299 205 F C 2.001 177.605 175.800 -0.327 0.000 1.090 205 F CA 1.200 58.926 58.000 -0.456 0.000 1.307 205 F CB 0.103 38.485 39.000 -1.029 0.000 1.019 205 F HN -0.217 nan 8.300 nan 0.000 0.489 206 K N 0.461 120.664 120.400 -0.328 0.000 2.001 206 K HA -0.087 4.238 4.320 0.008 0.000 0.208 206 K C 2.409 178.831 176.600 -0.297 0.000 1.048 206 K CA 1.324 57.414 56.287 -0.328 0.000 0.932 206 K CB -0.660 31.763 32.500 -0.128 0.000 0.715 206 K HN 0.325 nan 8.250 nan 0.000 0.437 207 A N 1.459 124.162 122.820 -0.196 0.000 1.883 207 A HA -0.206 4.118 4.320 0.008 0.000 0.217 207 A C 2.376 179.858 177.584 -0.170 0.000 1.186 207 A CA 2.134 54.083 52.037 -0.147 0.000 0.624 207 A CB -0.999 17.946 19.000 -0.091 0.000 0.822 207 A HN 0.370 nan 8.150 nan 0.000 0.444 208 A N -1.030 121.670 122.820 -0.199 0.000 1.917 208 A HA -0.236 4.089 4.320 0.008 0.000 0.219 208 A C 2.331 179.772 177.584 -0.239 0.000 1.182 208 A CA 1.874 53.800 52.037 -0.185 0.000 0.633 208 A CB -1.384 17.521 19.000 -0.159 0.000 0.819 208 A HN 0.632 nan 8.150 nan 0.000 0.448 209 C N -1.304 117.762 119.300 -0.390 0.000 2.429 209 C HA 0.066 4.531 4.460 0.008 0.000 0.277 209 C C 3.332 178.195 174.990 -0.211 0.000 1.262 209 C CA 0.783 59.586 59.018 -0.358 0.000 1.733 209 C CB -1.364 26.056 27.740 -0.535 0.000 2.010 209 C HN 0.716 nan 8.230 nan 0.000 0.483 210 A N 0.917 123.624 122.820 -0.189 0.000 1.855 210 A HA -0.230 4.095 4.320 0.008 0.000 0.215 210 A C 1.901 179.428 177.584 -0.095 0.000 1.191 210 A CA 2.190 54.154 52.037 -0.121 0.000 0.613 210 A CB -0.988 17.950 19.000 -0.105 0.000 0.829 210 A HN 0.684 nan 8.150 nan 0.000 0.442 211 N N -0.321 118.321 118.700 -0.096 0.000 2.223 211 N HA -0.104 4.641 4.740 0.008 0.000 0.185 211 N C 1.454 176.928 175.510 -0.059 0.000 1.016 211 N CA 1.584 54.594 53.050 -0.066 0.000 0.863 211 N CB -0.132 38.321 38.487 -0.057 0.000 0.983 211 N HN 0.301 nan 8.380 nan 0.000 0.429 212 S N -0.092 115.559 115.700 -0.081 0.000 2.603 212 S HA 0.076 4.551 4.470 0.008 0.000 0.220 212 S C -0.223 174.343 174.600 -0.056 0.000 0.967 212 S CA -0.016 58.140 58.200 -0.072 0.000 0.920 212 S CB -0.074 63.064 63.200 -0.104 0.000 0.773 212 S HN 0.364 nan 8.310 nan 0.000 0.529 213 K N 0.966 121.330 120.400 -0.059 0.000 3.451 213 K HA -0.186 4.139 4.320 0.008 0.000 0.273 213 K C 0.412 176.986 176.600 -0.043 0.000 0.944 213 K CA 0.822 57.082 56.287 -0.046 0.000 0.734 213 K CB -2.186 30.299 32.500 -0.025 0.000 1.437 213 K HN 0.633 nan 8.250 nan 0.000 0.454 214 I N -3.488 117.045 120.570 -0.063 0.000 4.082 214 I HA 0.311 4.486 4.170 0.008 0.000 0.337 214 I C 0.955 177.043 176.117 -0.049 0.000 1.352 214 I CA -0.128 61.143 61.300 -0.048 0.000 1.097 214 I CB 0.656 38.627 38.000 -0.049 0.000 1.048 214 I HN 0.393 nan 8.210 nan 0.000 0.393 215 G N 1.930 110.691 108.800 -0.064 0.000 2.829 215 G HA2 -0.202 3.763 3.960 0.008 0.000 0.628 215 G HA3 -0.202 3.763 3.960 0.008 0.000 0.628 215 G C -0.643 174.216 174.900 -0.068 0.000 1.412 215 G CA -0.586 44.481 45.100 -0.055 0.000 0.864 215 G HN 0.504 nan 8.290 nan 0.000 0.544 216 E N 0.873 121.044 120.200 -0.049 0.000 2.414 216 E HA 0.276 4.631 4.350 0.008 0.000 0.263 216 E C 0.665 177.266 176.600 0.002 0.000 1.000 216 E CA 0.149 56.526 56.400 -0.039 0.000 0.914 216 E CB 0.477 30.165 29.700 -0.019 0.000 0.948 216 E HN 0.437 nan 8.360 nan 0.000 0.444 217 Q N 1.423 121.249 119.800 0.044 0.000 2.576 217 Q HA 0.444 4.789 4.340 0.008 0.000 0.249 217 Q C -0.247 175.851 176.000 0.163 0.000 1.041 217 Q CA -0.871 55.012 55.803 0.134 0.000 0.928 217 Q CB 0.892 29.783 28.738 0.256 0.000 1.302 217 Q HN 0.442 nan 8.270 nan 0.000 0.504 218 L N 0.494 121.814 121.223 0.162 0.000 2.349 218 L HA 0.425 4.770 4.340 0.008 0.000 0.275 218 L C -0.252 176.702 176.870 0.140 0.000 1.115 218 L CA -0.609 54.307 54.840 0.126 0.000 0.820 218 L CB 0.654 42.771 42.059 0.098 0.000 1.135 218 L HN 0.094 nan 8.230 nan 0.000 0.445 219 V N 3.538 123.522 119.914 0.117 0.000 2.577 219 V HA 0.358 4.483 4.120 0.008 0.000 0.303 219 V C -0.849 175.309 176.094 0.107 0.000 1.042 219 V CA -0.469 61.900 62.300 0.113 0.000 0.872 219 V CB 2.013 33.898 31.823 0.103 0.000 0.998 219 V HN 0.458 nan 8.190 nan 0.000 0.423 220 F N 5.607 125.528 119.950 -0.048 0.000 2.436 220 F HA 0.630 5.162 4.527 0.008 0.000 0.340 220 F C -0.184 175.569 175.800 -0.078 0.000 1.113 220 F CA -0.679 57.281 58.000 -0.067 0.000 1.022 220 F CB 1.326 40.270 39.000 -0.093 0.000 1.128 220 F HN 0.335 nan 8.300 nan 0.000 0.466 221 L N 7.387 128.330 121.223 -0.468 0.000 2.328 221 L HA 0.373 4.718 4.340 0.008 0.000 0.280 221 L C 0.872 177.652 176.870 -0.151 0.000 1.111 221 L CA -0.399 54.298 54.840 -0.239 0.000 0.909 221 L CB -0.116 41.802 42.059 -0.234 0.000 1.277 221 L HN 0.827 nan 8.230 nan 0.000 0.433 222 G N 1.399 110.279 108.800 0.133 0.000 2.546 222 G HA2 0.642 4.607 3.960 0.008 0.000 0.239 222 G HA3 0.642 4.607 3.960 0.008 0.000 0.239 222 G C 0.363 175.265 174.900 0.003 0.000 1.476 222 G CA 0.451 45.681 45.100 0.216 0.000 1.064 222 G HN 0.664 nan 8.290 nan 0.000 0.561 223 G N -2.612 106.145 108.800 -0.072 0.000 3.331 223 G HA2 0.324 4.289 3.960 0.008 0.000 0.153 223 G HA3 0.324 4.289 3.960 0.008 0.000 0.153 223 G C 0.215 174.859 174.900 -0.427 0.000 1.216 223 G CA 0.278 45.234 45.100 -0.240 0.000 1.426 223 G HN 0.397 nan 8.290 nan 0.000 0.705 224 Y N 0.599 120.932 120.300 0.056 0.000 2.736 224 Y HA 0.434 4.988 4.550 0.007 0.000 0.272 224 Y C 0.811 176.748 175.900 0.061 0.000 1.118 224 Y CA -0.016 58.118 58.100 0.057 0.000 1.248 224 Y CB 0.240 38.731 38.460 0.051 0.000 1.437 224 Y HN 0.182 nan 8.280 nan 0.000 0.481 225 E N 1.397 121.721 120.200 0.207 0.000 2.398 225 E HA -0.031 4.324 4.350 0.008 0.000 0.263 225 E C 1.005 177.668 176.600 0.106 0.000 1.046 225 E CA 0.107 56.591 56.400 0.140 0.000 0.908 225 E CB 0.612 30.384 29.700 0.121 0.000 0.963 225 E HN 0.223 nan 8.360 nan 0.000 0.431 226 Q N 1.697 121.555 119.800 0.096 0.000 2.152 226 Q HA -0.257 4.088 4.340 0.008 0.000 0.206 226 Q C 1.686 177.750 176.000 0.106 0.000 0.985 226 Q CA 1.806 57.658 55.803 0.083 0.000 0.863 226 Q CB -0.003 28.773 28.738 0.063 0.000 0.904 226 Q HN 0.541 nan 8.270 nan 0.000 0.422 227 S N -0.849 114.921 115.700 0.116 0.000 2.370 227 S HA -0.128 4.347 4.470 0.008 0.000 0.226 227 S C 1.834 176.507 174.600 0.121 0.000 1.033 227 S CA 1.241 59.538 58.200 0.162 0.000 1.011 227 S CB -0.184 63.095 63.200 0.133 0.000 0.852 227 S HN 0.368 nan 8.310 nan 0.000 0.457 228 V N 1.137 121.102 119.914 0.084 0.000 2.392 228 V HA -0.144 3.981 4.120 0.008 0.000 0.249 228 V C 2.514 178.565 176.094 -0.071 0.000 1.059 228 V CA 1.945 64.275 62.300 0.050 0.000 1.051 228 V CB -1.314 30.571 31.823 0.103 0.000 0.658 228 V HN 0.604 nan 8.190 nan 0.000 0.455 229 G N -1.114 107.659 108.800 -0.044 0.000 2.396 229 G HA2 -0.244 3.721 3.960 0.008 0.000 0.214 229 G HA3 -0.244 3.721 3.960 0.008 0.000 0.214 229 G C 1.493 176.324 174.900 -0.114 0.000 1.166 229 G CA 0.703 45.733 45.100 -0.118 0.000 0.793 229 G HN 0.467 nan 8.290 nan 0.000 0.533 230 F N 1.835 121.702 119.950 -0.140 0.000 2.126 230 F HA -0.050 4.482 4.527 0.008 0.000 0.299 230 F C 2.365 178.062 175.800 -0.172 0.000 1.096 230 F CA 1.887 59.813 58.000 -0.124 0.000 1.255 230 F CB -0.170 38.791 39.000 -0.065 0.000 0.997 230 F HN 0.182 nan 8.300 nan 0.000 0.479 231 E N 0.110 120.034 120.200 -0.459 0.000 2.028 231 E HA 0.032 4.387 4.350 0.008 0.000 0.190 231 E C 2.543 178.757 176.600 -0.644 0.000 0.984 231 E CA 1.338 57.407 56.400 -0.552 0.000 0.800 231 E CB -1.192 28.347 29.700 -0.267 0.000 0.758 231 E HN 0.405 nan 8.360 nan 0.000 0.448 232 G N 0.587 108.819 108.800 -0.946 0.000 2.529 232 G HA2 -0.333 3.631 3.960 0.008 0.000 0.219 232 G HA3 -0.333 3.631 3.960 0.008 0.000 0.219 232 G C 1.685 176.097 174.900 -0.813 0.000 1.177 232 G CA 1.651 45.727 45.100 -1.706 0.000 0.773 232 G HN 0.435 nan 8.290 nan 0.000 0.573 233 A N -0.225 122.290 122.820 -0.508 0.000 1.969 233 A HA 0.048 4.373 4.320 0.008 0.000 0.218 233 A C 2.521 179.958 177.584 -0.245 0.000 1.169 233 A CA 2.354 54.218 52.037 -0.288 0.000 0.635 233 A CB -0.757 18.142 19.000 -0.169 0.000 0.810 233 A HN 0.321 nan 8.150 nan 0.000 0.445 234 T N -0.091 114.264 114.554 -0.333 0.000 2.867 234 T HA -0.100 4.255 4.350 0.008 0.000 0.268 234 T C 1.886 176.459 174.700 -0.212 0.000 1.057 234 T CA 1.764 63.692 62.100 -0.286 0.000 1.136 234 T CB -0.125 68.454 68.868 -0.481 0.000 0.874 234 T HN 0.537 nan 8.240 nan 0.000 0.466 235 K N 0.649 120.908 120.400 -0.235 0.000 2.103 235 K HA 0.164 4.488 4.320 0.008 0.000 0.204 235 K C 2.123 178.690 176.600 -0.055 0.000 1.052 235 K CA 0.646 56.864 56.287 -0.115 0.000 0.945 235 K CB -0.261 32.208 32.500 -0.053 0.000 0.722 235 K HN 0.233 nan 8.250 nan 0.000 0.443 236 L N 0.737 121.916 121.223 -0.073 0.000 2.042 236 L HA -0.222 4.123 4.340 0.008 0.000 0.210 236 L C 2.155 179.011 176.870 -0.023 0.000 1.076 236 L CA 1.236 56.061 54.840 -0.024 0.000 0.749 236 L CB -0.459 41.579 42.059 -0.034 0.000 0.893 236 L HN 0.167 nan 8.230 nan 0.000 0.432 237 L N -0.720 120.474 121.223 -0.048 0.000 2.093 237 L HA -0.210 4.135 4.340 0.008 0.000 0.208 237 L C 2.259 179.112 176.870 -0.028 0.000 1.085 237 L CA 0.923 55.742 54.840 -0.035 0.000 0.755 237 L CB -0.662 41.371 42.059 -0.044 0.000 0.904 237 L HN 0.284 nan 8.230 nan 0.000 0.435 238 D N 0.096 120.474 120.400 -0.037 0.000 2.104 238 D HA -0.216 4.429 4.640 0.008 0.000 0.194 238 D C 2.043 178.337 176.300 -0.009 0.000 0.994 238 D CA 1.278 55.263 54.000 -0.025 0.000 0.830 238 D CB -0.222 40.559 40.800 -0.031 0.000 0.959 238 D HN 0.412 nan 8.370 nan 0.000 0.452 239 Q N -0.626 119.173 119.800 -0.001 0.000 2.515 239 Q HA 0.197 4.541 4.340 0.008 0.000 0.214 239 Q C 0.961 176.969 176.000 0.014 0.000 0.971 239 Q CA 0.566 56.376 55.803 0.012 0.000 0.952 239 Q CB 0.424 29.177 28.738 0.026 0.000 0.999 239 Q HN 0.390 nan 8.270 nan 0.000 0.524 240 G N -0.103 108.702 108.800 0.008 0.000 2.179 240 G HA2 -0.261 3.704 3.960 0.008 0.000 0.220 240 G HA3 -0.261 3.704 3.960 0.008 0.000 0.220 240 G C 0.237 175.146 174.900 0.016 0.000 0.990 240 G CA -0.265 44.841 45.100 0.011 0.000 0.646 240 G HN 0.523 nan 8.290 nan 0.000 0.517 241 A N 0.111 122.943 122.820 0.019 0.000 2.567 241 A HA 0.519 4.844 4.320 0.008 0.000 0.240 241 A C 1.155 178.751 177.584 0.020 0.000 1.053 241 A CA 1.429 53.484 52.037 0.029 0.000 0.755 241 A CB 0.189 19.205 19.000 0.027 0.000 0.978 241 A HN 0.435 nan 8.150 nan 0.000 0.507 242 K N 0.498 120.917 120.400 0.030 0.000 2.358 242 K HA 0.127 4.452 4.320 0.008 0.000 0.200 242 K C -0.400 176.214 176.600 0.023 0.000 1.030 242 K CA 0.490 56.789 56.287 0.020 0.000 1.097 242 K CB 0.609 33.120 32.500 0.020 0.000 0.862 242 K HN 0.702 nan 8.250 nan 0.000 0.534 243 T N 0.859 115.440 114.554 0.045 0.000 2.952 243 T HA 0.451 4.806 4.350 0.008 0.000 0.305 243 T C -1.174 173.567 174.700 0.069 0.000 1.064 243 T CA -0.615 61.519 62.100 0.056 0.000 1.008 243 T CB 1.760 70.686 68.868 0.097 0.000 1.078 243 T HN -0.056 nan 8.240 nan 0.000 0.459 244 L N 3.257 124.504 121.223 0.040 0.000 2.333 244 L HA 0.628 4.973 4.340 0.008 0.000 0.280 244 L C -0.982 175.935 176.870 0.079 0.000 1.004 244 L CA -0.834 54.025 54.840 0.032 0.000 0.820 244 L CB 1.618 43.660 42.059 -0.029 0.000 1.247 244 L HN 0.659 nan 8.230 nan 0.000 0.416 245 F N 3.462 123.357 119.950 -0.093 0.000 2.532 245 F HA 0.679 5.211 4.527 0.007 0.000 0.365 245 F C 0.232 175.890 175.800 -0.238 0.000 1.112 245 F CA -0.814 57.151 58.000 -0.058 0.000 1.082 245 F CB 0.925 39.976 39.000 0.086 0.000 1.319 245 F HN 0.564 nan 8.300 nan 0.000 0.457 246 A N 2.971 125.860 122.820 0.115 0.000 2.322 246 A HA 0.536 4.861 4.320 0.008 0.000 0.269 246 A C 0.926 178.519 177.584 0.015 0.000 1.094 246 A CA 0.114 52.106 52.037 -0.076 0.000 0.807 246 A CB 0.788 19.752 19.000 -0.060 0.000 1.047 246 A HN 1.013 nan 8.150 nan 0.000 0.487 247 G N -0.014 108.608 108.800 -0.298 0.000 3.324 247 G HA2 0.437 4.402 3.960 0.008 0.000 0.251 247 G HA3 0.437 4.402 3.960 0.008 0.000 0.251 247 G C -0.417 174.122 174.900 -0.600 0.000 1.072 247 G CA 0.090 44.947 45.100 -0.405 0.000 0.787 247 G HN 0.611 nan 8.290 nan 0.000 0.537 248 D N -1.571 118.670 120.400 -0.264 0.000 2.602 248 D HA 0.343 4.988 4.640 0.008 0.000 0.236 248 D C 0.949 177.281 176.300 0.053 0.000 1.209 248 D CA -0.512 53.391 54.000 -0.162 0.000 0.831 248 D CB 1.736 42.449 40.800 -0.145 0.000 1.478 248 D HN -0.155 nan 8.370 nan 0.000 0.438 249 S N 0.357 116.119 115.700 0.104 0.000 2.380 249 S HA -0.208 4.267 4.470 0.008 0.000 0.229 249 S C 1.955 176.668 174.600 0.189 0.000 1.050 249 S CA 1.402 59.738 58.200 0.227 0.000 1.100 249 S CB -0.116 63.209 63.200 0.209 0.000 0.984 249 S HN 0.520 nan 8.310 nan 0.000 0.434 250 M N 0.476 120.146 119.600 0.117 0.000 2.132 250 M HA 0.057 4.542 4.480 0.008 0.000 0.263 250 M C 2.084 178.415 176.300 0.052 0.000 1.065 250 M CA 1.224 56.585 55.300 0.102 0.000 1.122 250 M CB -1.303 31.359 32.600 0.103 0.000 1.365 250 M HN 0.297 nan 8.290 nan 0.000 0.411 251 M N -0.364 119.234 119.600 -0.003 0.000 2.202 251 M HA -0.123 4.362 4.480 0.008 0.000 0.262 251 M C 2.037 178.309 176.300 -0.046 0.000 1.063 251 M CA 1.480 56.748 55.300 -0.053 0.000 1.097 251 M CB -1.877 30.647 32.600 -0.127 0.000 1.382 251 M HN 0.271 nan 8.290 nan 0.000 0.413 252 T N 1.248 115.792 114.554 -0.016 0.000 2.821 252 T HA -0.042 4.313 4.350 0.008 0.000 0.267 252 T C 1.946 176.591 174.700 -0.092 0.000 1.046 252 T CA 1.067 63.107 62.100 -0.099 0.000 1.139 252 T CB -0.252 68.511 68.868 -0.174 0.000 0.871 252 T HN 0.293 nan 8.240 nan 0.000 0.454 253 I N 1.422 122.023 120.570 0.052 0.000 2.127 253 I HA -0.134 4.040 4.170 0.008 0.000 0.241 253 I C 2.946 179.073 176.117 0.017 0.000 1.075 253 I CA 1.478 62.813 61.300 0.059 0.000 1.334 253 I CB -0.870 37.191 38.000 0.101 0.000 1.040 253 I HN 0.299 nan 8.210 nan 0.000 0.405 254 G N 0.423 109.240 108.800 0.028 0.000 2.469 254 G HA2 -0.207 3.758 3.960 0.008 0.000 0.220 254 G HA3 -0.207 3.758 3.960 0.008 0.000 0.220 254 G C 1.720 176.655 174.900 0.058 0.000 1.136 254 G CA 1.081 46.220 45.100 0.066 0.000 0.759 254 G HN 0.269 nan 8.290 nan 0.000 0.562 255 V N 0.963 120.865 119.914 -0.020 0.000 2.343 255 V HA -0.152 3.973 4.120 0.008 0.000 0.247 255 V C 2.787 178.869 176.094 -0.020 0.000 1.051 255 V CA 1.624 63.900 62.300 -0.040 0.000 1.036 255 V CB -0.348 31.419 31.823 -0.094 0.000 0.654 255 V HN 0.409 nan 8.190 nan 0.000 0.451 256 I N -0.078 120.465 120.570 -0.045 0.000 2.142 256 I HA -0.266 3.908 4.170 0.008 0.000 0.240 256 I C 2.607 178.736 176.117 0.021 0.000 1.078 256 I CA 2.032 63.312 61.300 -0.032 0.000 1.343 256 I CB -0.413 37.550 38.000 -0.060 0.000 1.046 256 I HN 0.392 nan 8.210 nan 0.000 0.405 257 E N 1.320 121.524 120.200 0.006 0.000 2.070 257 E HA -0.297 4.058 4.350 0.008 0.000 0.197 257 E C 2.262 178.918 176.600 0.092 0.000 1.004 257 E CA 1.573 57.955 56.400 -0.029 0.000 0.805 257 E CB -0.096 29.500 29.700 -0.174 0.000 0.744 257 E HN 0.482 nan 8.360 nan 0.000 0.451 258 A N 0.455 123.437 122.820 0.271 0.000 1.917 258 A HA -0.241 4.084 4.320 0.008 0.000 0.219 258 A C 2.480 180.161 177.584 0.162 0.000 1.182 258 A CA 1.690 53.932 52.037 0.342 0.000 0.633 258 A CB -0.969 18.145 19.000 0.191 0.000 0.819 258 A HN 0.567 nan 8.150 nan 0.000 0.448 259 C N -2.050 117.304 119.300 0.091 0.000 2.450 259 C HA 0.027 4.492 4.460 0.008 0.000 0.279 259 C C 2.554 177.582 174.990 0.064 0.000 1.335 259 C CA 1.028 60.076 59.018 0.051 0.000 1.749 259 C CB -1.536 26.216 27.740 0.020 0.000 1.963 259 C HN 0.842 nan 8.230 nan 0.000 0.501 260 H N 1.536 120.607 119.070 0.001 0.000 2.276 260 H HA -0.060 4.501 4.556 0.008 0.000 0.301 260 H C 2.215 177.542 175.328 -0.001 0.000 1.073 260 H CA 1.700 57.740 56.048 -0.013 0.000 1.311 260 H CB -0.128 29.611 29.762 -0.038 0.000 1.379 260 H HN 0.269 nan 8.280 nan 0.000 0.494 261 K N 0.028 120.424 120.400 -0.007 0.000 2.044 261 K HA -0.120 4.205 4.320 0.008 0.000 0.210 261 K C 2.218 178.804 176.600 -0.023 0.000 1.049 261 K CA 1.158 57.426 56.287 -0.032 0.000 0.927 261 K CB -0.284 32.282 32.500 0.110 0.000 0.713 261 K HN 0.394 nan 8.250 nan 0.000 0.443 262 A N 0.537 123.372 122.820 0.026 0.000 2.248 262 A HA 0.071 4.396 4.320 0.008 0.000 0.210 262 A C 1.410 178.972 177.584 -0.037 0.000 1.174 262 A CA 1.096 53.134 52.037 0.002 0.000 0.750 262 A CB -0.582 18.425 19.000 0.012 0.000 0.780 262 A HN 0.497 nan 8.150 nan 0.000 0.478 263 G N -1.569 107.184 108.800 -0.079 0.000 2.147 263 G HA2 -0.215 3.750 3.960 0.008 0.000 0.244 263 G HA3 -0.215 3.750 3.960 0.008 0.000 0.244 263 G C -0.091 174.781 174.900 -0.047 0.000 1.005 263 G CA 0.397 45.448 45.100 -0.082 0.000 0.713 263 G HN 0.504 nan 8.290 nan 0.000 0.515 264 L N 0.252 121.457 121.223 -0.032 0.000 2.309 264 L HA 0.589 4.934 4.340 0.008 0.000 0.282 264 L C 0.721 177.579 176.870 -0.020 0.000 1.036 264 L CA -1.309 53.516 54.840 -0.025 0.000 0.806 264 L CB 2.001 44.046 42.059 -0.023 0.000 1.220 264 L HN -0.069 nan 8.230 nan 0.000 0.429 265 V N 4.488 124.382 119.914 -0.033 0.000 2.405 265 V HA 0.160 4.284 4.120 0.008 0.000 0.264 265 V C 0.731 176.763 176.094 -0.102 0.000 1.048 265 V CA -0.318 61.953 62.300 -0.049 0.000 0.966 265 V CB 0.112 31.901 31.823 -0.056 0.000 1.015 265 V HN 0.489 nan 8.190 nan 0.000 0.477 266 I N 4.274 124.794 120.570 -0.084 0.000 2.815 266 I HA 0.131 4.306 4.170 0.008 0.000 0.291 266 I C 1.652 177.623 176.117 -0.244 0.000 1.209 266 I CA 1.338 62.571 61.300 -0.113 0.000 1.431 266 I CB 0.112 38.073 38.000 -0.065 0.000 1.351 266 I HN 0.911 nan 8.210 nan 0.000 0.585 267 G N 4.231 112.903 108.800 -0.214 0.000 2.196 267 G HA2 -0.378 3.587 3.960 0.008 0.000 0.268 267 G HA3 -0.378 3.587 3.960 0.008 0.000 0.268 267 G C 0.897 175.574 174.900 -0.371 0.000 0.975 267 G CA 1.142 46.069 45.100 -0.288 0.000 0.648 267 G HN 0.761 nan 8.290 nan 0.000 0.538 268 K N -1.302 118.911 120.400 -0.312 0.000 2.494 268 K HA 0.227 4.552 4.320 0.008 0.000 0.201 268 K C 1.416 177.954 176.600 -0.105 0.000 1.338 268 K CA 0.765 56.931 56.287 -0.200 0.000 0.935 268 K CB 0.314 32.690 32.500 -0.207 0.000 1.514 268 K HN 0.045 nan 8.250 nan 0.000 0.490 269 D N 0.003 120.348 120.400 -0.092 0.000 2.392 269 D HA 0.111 4.756 4.640 0.008 0.000 0.206 269 D C -0.523 175.749 176.300 -0.046 0.000 1.046 269 D CA 0.315 54.282 54.000 -0.055 0.000 0.865 269 D CB 1.683 42.457 40.800 -0.044 0.000 0.969 269 D HN 0.030 nan 8.370 nan 0.000 0.509 270 V N -0.083 119.796 119.914 -0.057 0.000 3.147 270 V HA 0.338 4.463 4.120 0.008 0.000 0.299 270 V C -1.377 174.685 176.094 -0.054 0.000 1.302 270 V CA -0.547 61.727 62.300 -0.042 0.000 1.015 270 V CB 2.402 34.203 31.823 -0.036 0.000 1.086 270 V HN -0.123 nan 8.190 nan 0.000 0.437 271 S N 2.772 118.450 115.700 -0.037 0.000 2.541 271 S HA 0.818 5.293 4.470 0.008 0.000 0.283 271 S C -0.735 173.834 174.600 -0.052 0.000 1.196 271 S CA -0.494 57.679 58.200 -0.045 0.000 1.062 271 S CB 1.648 64.834 63.200 -0.024 0.000 1.009 271 S HN 0.703 nan 8.310 nan 0.000 0.502 272 V N 3.859 123.723 119.914 -0.084 0.000 2.656 272 V HA 0.511 4.635 4.120 0.008 0.000 0.307 272 V C -0.805 175.185 176.094 -0.174 0.000 1.051 272 V CA -0.737 61.495 62.300 -0.114 0.000 0.893 272 V CB 1.756 33.499 31.823 -0.133 0.000 0.999 272 V HN 0.715 nan 8.190 nan 0.000 0.426 273 I N 3.554 123.983 120.570 -0.235 0.000 2.389 273 I HA 0.593 4.768 4.170 0.008 0.000 0.288 273 I C 0.661 176.579 176.117 -0.332 0.000 0.999 273 I CA 0.029 61.089 61.300 -0.399 0.000 1.129 273 I CB 1.409 38.893 38.000 -0.859 0.000 1.288 273 I HN 0.733 nan 8.210 nan 0.000 0.444 274 G N 4.829 113.452 108.800 -0.295 0.000 2.521 274 G HA2 0.648 4.613 3.960 0.008 0.000 0.323 274 G HA3 0.648 4.613 3.960 0.008 0.000 0.323 274 G C -1.652 173.201 174.900 -0.078 0.000 1.211 274 G CA -0.354 44.605 45.100 -0.236 0.000 0.979 274 G HN 0.343 nan 8.290 nan 0.000 0.490 275 F N 0.795 120.700 119.950 -0.075 0.000 2.507 275 F HA 0.380 4.911 4.527 0.008 0.000 0.325 275 F C -0.076 175.799 175.800 0.126 0.000 1.116 275 F CA -0.048 57.962 58.000 0.016 0.000 0.930 275 F CB 1.514 40.518 39.000 0.006 0.000 1.146 275 F HN 0.600 nan 8.300 nan 0.000 0.447 276 D N 1.168 121.661 120.400 0.156 0.000 10.822 276 D HA -0.174 4.471 4.640 0.008 0.000 0.356 276 D C 0.289 176.767 176.300 0.297 0.000 3.123 276 D CA 0.886 55.025 54.000 0.232 0.000 2.621 276 D CB -0.205 40.764 40.800 0.282 0.000 1.197 276 D HN 0.643 nan 8.370 nan 0.000 0.942 277 T N -2.721 111.976 114.554 0.238 0.000 3.107 277 T HA -0.060 4.295 4.350 0.008 0.000 0.249 277 T C 0.875 175.613 174.700 0.064 0.000 1.096 277 T CA 0.004 62.206 62.100 0.170 0.000 1.012 277 T CB -0.070 68.877 68.868 0.132 0.000 0.977 277 T HN 0.579 nan 8.240 nan 0.000 0.527 278 H N 3.947 122.848 119.070 -0.282 0.000 3.184 278 H HA -0.057 4.504 4.556 0.008 0.000 0.283 278 H C -1.417 173.595 175.328 -0.526 0.000 0.894 278 H CA -0.854 54.717 56.048 -0.796 0.000 1.391 278 H CB 0.722 29.632 29.762 -1.420 0.000 1.269 278 H HN 0.082 nan 8.280 nan 0.000 0.555 279 P HA -0.194 nan 4.420 nan 0.000 0.216 279 P C 1.976 179.298 177.300 0.037 0.000 1.154 279 P CA 1.269 64.366 63.100 -0.005 0.000 0.865 279 P CB 0.153 31.823 31.700 -0.049 0.000 0.789 280 L N -2.433 118.821 121.223 0.052 0.000 2.362 280 L HA -0.055 4.290 4.340 0.008 0.000 0.219 280 L C 2.574 179.432 176.870 -0.021 0.000 1.134 280 L CA 0.815 55.580 54.840 -0.125 0.000 0.807 280 L CB -0.768 41.110 42.059 -0.301 0.000 0.927 280 L HN -0.088 nan 8.230 nan 0.000 0.447 281 F N 0.045 119.936 119.950 -0.098 0.000 2.171 281 F HA -0.194 4.338 4.527 0.008 0.000 0.300 281 F C 2.540 178.320 175.800 -0.032 0.000 1.090 281 F CA 0.341 58.300 58.000 -0.067 0.000 1.293 281 F CB -0.264 38.712 39.000 -0.040 0.000 1.013 281 F HN 0.094 nan 8.300 nan 0.000 0.486 282 A N 0.029 122.940 122.820 0.151 0.000 2.209 282 A HA 0.064 4.389 4.320 0.008 0.000 0.212 282 A C 1.582 179.198 177.584 0.053 0.000 1.158 282 A CA 0.802 52.892 52.037 0.087 0.000 0.742 282 A CB -0.634 18.403 19.000 0.062 0.000 0.790 282 A HN 0.480 nan 8.150 nan 0.000 0.472 283 L N -0.706 120.546 121.223 0.048 0.000 3.016 283 L HA 0.147 4.492 4.340 0.008 0.000 0.267 283 L C 0.011 176.892 176.870 0.018 0.000 1.182 283 L CA -0.566 54.287 54.840 0.021 0.000 0.997 283 L CB -0.014 42.050 42.059 0.009 0.000 1.354 283 L HN 0.157 nan 8.230 nan 0.000 0.569 284 Q N 1.708 121.529 119.800 0.036 0.000 2.479 284 Q HA 0.018 4.363 4.340 0.008 0.000 0.267 284 Q C -1.235 174.779 176.000 0.024 0.000 1.071 284 Q CA -0.893 54.931 55.803 0.036 0.000 0.935 284 Q CB 0.161 28.929 28.738 0.050 0.000 1.295 284 Q HN -0.026 nan 8.270 nan 0.000 0.476 285 P HA -0.149 nan 4.420 nan 0.000 0.217 285 P C -0.360 176.856 177.300 -0.139 0.000 1.148 285 P CA 1.639 64.729 63.100 -0.018 0.000 0.828 285 P CB 0.210 31.950 31.700 0.067 0.000 0.783 286 H N -0.711 118.358 119.070 -0.002 0.000 2.762 286 H HA 0.405 4.966 4.556 0.008 0.000 0.310 286 H C -2.362 172.962 175.328 -0.008 0.000 1.004 286 H CA -2.219 53.827 56.048 -0.005 0.000 1.267 286 H CB 0.414 30.171 29.762 -0.009 0.000 1.437 286 H HN -0.000 nan 8.280 nan 0.000 0.498 287 P HA -0.073 nan 4.420 nan 0.000 0.269 287 P C -0.485 176.839 177.300 0.041 0.000 1.217 287 P CA -0.340 62.791 63.100 0.053 0.000 0.783 287 P CB 0.802 32.525 31.700 0.038 0.000 0.898 288 L N 2.289 123.524 121.223 0.020 0.000 2.265 288 L HA 0.222 4.567 4.340 0.008 0.000 0.288 288 L C 0.335 177.174 176.870 -0.052 0.000 1.058 288 L CA 0.443 55.255 54.840 -0.046 0.000 0.809 288 L CB 0.245 42.225 42.059 -0.131 0.000 1.179 288 L HN 0.300 nan 8.230 nan 0.000 0.429 289 T N 4.068 118.570 114.554 -0.087 0.000 2.871 289 T HA 0.397 4.752 4.350 0.008 0.000 0.296 289 T C -0.008 174.588 174.700 -0.173 0.000 0.998 289 T CA -0.033 61.991 62.100 -0.126 0.000 1.162 289 T CB 0.126 68.891 68.868 -0.171 0.000 0.947 289 T HN 0.489 nan 8.240 nan 0.000 0.536 290 V N 1.230 121.052 119.914 -0.153 0.000 3.159 290 V HA 0.675 4.800 4.120 0.008 0.000 0.308 290 V C -0.713 175.238 176.094 -0.238 0.000 1.190 290 V CA -1.393 60.796 62.300 -0.186 0.000 1.037 290 V CB 2.011 33.802 31.823 -0.053 0.000 1.060 290 V HN 0.752 nan 8.190 nan 0.000 0.437 291 I N 2.457 122.784 120.570 -0.404 0.000 2.304 291 I HA 0.411 4.586 4.170 0.008 0.000 0.291 291 I C -0.611 175.241 176.117 -0.441 0.000 1.018 291 I CA 0.041 61.028 61.300 -0.521 0.000 1.260 291 I CB 1.195 38.646 38.000 -0.913 0.000 1.390 291 I HN 0.826 nan 8.210 nan 0.000 0.475 292 D N 5.329 125.605 120.400 -0.206 0.000 2.210 292 D HA 0.157 4.802 4.640 0.008 0.000 0.249 292 D C 0.202 176.476 176.300 -0.044 0.000 1.078 292 D CA -0.031 53.921 54.000 -0.080 0.000 0.875 292 D CB 1.563 42.356 40.800 -0.011 0.000 1.175 292 D HN 0.462 nan 8.370 nan 0.000 0.440 293 Q N 1.736 121.565 119.800 0.048 0.000 2.247 293 Q HA 0.128 4.473 4.340 0.008 0.000 0.211 293 Q C -0.280 175.802 176.000 0.136 0.000 0.861 293 Q CA -0.248 55.627 55.803 0.119 0.000 0.949 293 Q CB 0.183 29.051 28.738 0.218 0.000 1.115 293 Q HN 0.544 nan 8.270 nan 0.000 0.507 294 N N 0.725 119.488 118.700 0.106 0.000 2.681 294 N HA -0.150 4.595 4.740 0.008 0.000 0.259 294 N C 0.541 176.093 175.510 0.069 0.000 1.066 294 N CA 0.299 53.393 53.050 0.074 0.000 0.717 294 N CB -0.741 37.779 38.487 0.056 0.000 0.885 294 N HN 0.091 nan 8.380 nan 0.000 0.547 295 V N -0.216 119.732 119.914 0.056 0.000 2.380 295 V HA -0.257 3.868 4.120 0.008 0.000 0.251 295 V C 2.283 178.344 176.094 -0.054 0.000 1.063 295 V CA 2.479 64.750 62.300 -0.048 0.000 1.055 295 V CB -0.427 31.259 31.823 -0.229 0.000 0.657 295 V HN 0.554 nan 8.190 nan 0.000 0.455 296 E N 0.135 120.315 120.200 -0.033 0.000 2.085 296 E HA -0.304 4.051 4.350 0.008 0.000 0.194 296 E C 2.388 178.982 176.600 -0.009 0.000 0.994 296 E CA 1.700 58.083 56.400 -0.028 0.000 0.801 296 E CB -0.154 29.535 29.700 -0.018 0.000 0.743 296 E HN 0.714 nan 8.360 nan 0.000 0.453 297 Q N -0.098 119.707 119.800 0.008 0.000 2.123 297 Q HA -0.116 4.229 4.340 0.008 0.000 0.199 297 Q C 2.285 178.299 176.000 0.024 0.000 0.966 297 Q CA 0.793 56.606 55.803 0.018 0.000 0.845 297 Q CB 0.087 28.841 28.738 0.027 0.000 0.907 297 Q HN 0.343 nan 8.270 nan 0.000 0.439 298 L N -0.165 121.077 121.223 0.032 0.000 2.056 298 L HA -0.157 4.188 4.340 0.008 0.000 0.207 298 L C 2.443 179.330 176.870 0.028 0.000 1.078 298 L CA 1.186 56.052 54.840 0.044 0.000 0.749 298 L CB -0.424 41.678 42.059 0.071 0.000 0.901 298 L HN 0.244 nan 8.230 nan 0.000 0.433 299 A N -0.868 121.954 122.820 0.004 0.000 1.877 299 A HA -0.278 4.047 4.320 0.008 0.000 0.216 299 A C 2.157 179.742 177.584 0.002 0.000 1.186 299 A CA 1.705 53.739 52.037 -0.005 0.000 0.620 299 A CB -0.528 18.452 19.000 -0.033 0.000 0.822 299 A HN 0.380 nan 8.150 nan 0.000 0.443 300 Q N -0.525 119.276 119.800 0.001 0.000 1.985 300 Q HA -0.191 4.154 4.340 0.008 0.000 0.207 300 Q C 2.420 178.427 176.000 0.012 0.000 0.996 300 Q CA 2.148 57.954 55.803 0.005 0.000 0.851 300 Q CB -0.197 28.544 28.738 0.006 0.000 0.921 300 Q HN 0.516 nan 8.270 nan 0.000 0.418 301 R N -0.413 120.098 120.500 0.018 0.000 2.103 301 R HA -0.161 4.184 4.340 0.008 0.000 0.242 301 R C 2.141 178.455 176.300 0.024 0.000 1.142 301 R CA 1.418 57.531 56.100 0.022 0.000 0.960 301 R CB -0.859 29.459 30.300 0.029 0.000 0.858 301 R HN 0.358 nan 8.270 nan 0.000 0.439 302 A N 0.381 123.216 122.820 0.026 0.000 1.972 302 A HA -0.098 4.227 4.320 0.008 0.000 0.219 302 A C 2.341 179.938 177.584 0.021 0.000 1.169 302 A CA 1.453 53.507 52.037 0.028 0.000 0.635 302 A CB -0.473 18.547 19.000 0.034 0.000 0.810 302 A HN 0.193 nan 8.150 nan 0.000 0.446 303 V N -1.082 118.842 119.914 0.016 0.000 2.535 303 V HA -0.106 4.019 4.120 0.008 0.000 0.246 303 V C 2.517 178.618 176.094 0.012 0.000 1.045 303 V CA 2.272 64.579 62.300 0.012 0.000 1.058 303 V CB -0.227 31.601 31.823 0.008 0.000 0.689 303 V HN 0.527 nan 8.190 nan 0.000 0.461 304 S N 0.209 115.916 115.700 0.012 0.000 2.368 304 S HA -0.226 4.249 4.470 0.008 0.000 0.226 304 S C 1.703 176.311 174.600 0.013 0.000 1.044 304 S CA 2.425 60.633 58.200 0.012 0.000 1.062 304 S CB -0.429 62.779 63.200 0.013 0.000 0.931 304 S HN 0.633 nan 8.310 nan 0.000 0.440 305 I N 0.402 120.982 120.570 0.016 0.000 2.546 305 I HA -0.116 4.059 4.170 0.008 0.000 0.255 305 I C 2.065 178.191 176.117 0.016 0.000 1.163 305 I CA 0.567 61.877 61.300 0.017 0.000 1.457 305 I CB -0.167 37.846 38.000 0.021 0.000 1.092 305 I HN 0.246 nan 8.210 nan 0.000 0.434 306 L N 0.477 121.709 121.223 0.015 0.000 2.179 306 L HA -0.103 4.241 4.340 0.008 0.000 0.208 306 L C 2.660 179.536 176.870 0.011 0.000 1.096 306 L CA 1.918 56.766 54.840 0.014 0.000 0.779 306 L CB -0.635 41.432 42.059 0.014 0.000 0.922 306 L HN 0.338 nan 8.230 nan 0.000 0.443 307 T N -3.092 111.468 114.554 0.010 0.000 2.668 307 T HA -0.173 4.181 4.350 0.008 0.000 0.262 307 T C 1.212 175.917 174.700 0.008 0.000 1.045 307 T CA 0.738 62.843 62.100 0.008 0.000 1.152 307 T CB -0.689 68.184 68.868 0.007 0.000 0.864 307 T HN 0.315 nan 8.240 nan 0.000 0.419 308 E N 1.789 121.994 120.200 0.009 0.000 3.259 308 E HA 0.356 4.711 4.350 0.008 0.000 0.307 308 E C -0.713 175.893 176.600 0.009 0.000 1.375 308 E CA -0.162 56.243 56.400 0.009 0.000 1.472 308 E CB -0.470 29.236 29.700 0.010 0.000 1.174 308 E HN 0.285 nan 8.360 nan 0.000 0.473 321 T N 2.466 117.047 114.554 0.045 0.000 2.863 321 T HA 0.789 5.144 4.350 0.008 0.000 0.285 321 T C -0.500 174.232 174.700 0.053 0.000 1.009 321 T CA -0.937 61.196 62.100 0.054 0.000 0.989 321 T CB 0.956 69.856 68.868 0.054 0.000 1.004 321 T HN 0.439 nan 8.240 nan 0.000 0.455 322 I N 4.400 125.007 120.570 0.063 0.000 2.392 322 I HA 0.442 4.617 4.170 0.008 0.000 0.295 322 I C -1.920 174.236 176.117 0.065 0.000 0.985 322 I CA -2.805 58.531 61.300 0.060 0.000 1.221 322 I CB 1.258 39.299 38.000 0.068 0.000 1.366 322 I HN 0.540 nan 8.210 nan 0.000 0.467 323 P HA 0.202 nan 4.420 nan 0.000 0.277 323 P C -0.318 177.019 177.300 0.062 0.000 1.271 323 P CA -0.208 62.927 63.100 0.058 0.000 0.795 323 P CB 1.176 32.904 31.700 0.047 0.000 1.101 324 T N -0.909 113.681 114.554 0.061 0.000 2.912 324 T HA 0.672 5.027 4.350 0.008 0.000 0.288 324 T C -0.992 173.723 174.700 0.024 0.000 1.030 324 T CA -0.362 61.767 62.100 0.048 0.000 1.020 324 T CB 0.685 69.597 68.868 0.074 0.000 1.056 324 T HN 0.554 nan 8.240 nan 0.000 0.480 325 A N 2.402 125.219 122.820 -0.006 0.000 2.475 325 A HA 0.782 5.107 4.320 0.008 0.000 0.301 325 A C -1.463 176.103 177.584 -0.030 0.000 1.059 325 A CA -0.689 51.349 52.037 0.001 0.000 0.710 325 A CB 1.377 20.388 19.000 0.019 0.000 1.288 325 A HN 0.726 nan 8.150 nan 0.000 0.408 326 L N 3.034 124.258 121.223 0.002 0.000 2.261 326 L HA 0.449 4.794 4.340 0.008 0.000 0.289 326 L C -0.775 176.138 176.870 0.072 0.000 1.059 326 L CA -0.326 54.501 54.840 -0.023 0.000 0.816 326 L CB 0.456 42.489 42.059 -0.042 0.000 1.191 326 L HN 0.505 nan 8.230 nan 0.000 0.431 327 I N 5.195 125.776 120.570 0.019 0.000 2.308 327 I HA 0.125 4.300 4.170 0.008 0.000 0.293 327 I C 0.517 176.676 176.117 0.069 0.000 1.078 327 I CA -0.084 61.258 61.300 0.070 0.000 1.292 327 I CB -0.361 37.657 38.000 0.030 0.000 1.423 327 I HN 0.506 nan 8.210 nan 0.000 0.493 328 H N 7.116 126.174 119.070 -0.020 0.000 3.017 328 H HA 0.256 4.817 4.556 0.008 0.000 0.276 328 H C 0.473 175.796 175.328 -0.007 0.000 1.062 328 H CA 0.142 56.181 56.048 -0.015 0.000 1.486 328 H CB 1.450 31.210 29.762 -0.003 0.000 1.507 328 H HN 0.541 nan 8.280 nan 0.000 0.508 329 R N 2.259 122.795 120.500 0.060 0.000 2.721 329 R HA 0.163 4.508 4.340 0.008 0.000 0.104 329 R C 0.012 176.341 176.300 0.048 0.000 1.052 329 R CA -0.551 55.581 56.100 0.052 0.000 0.852 329 R CB 0.339 30.659 30.300 0.033 0.000 0.799 329 R HN 0.428 nan 8.270 nan 0.000 0.373 330 E N 0.443 120.672 120.200 0.047 0.000 2.995 330 E HA 0.090 4.445 4.350 0.008 0.000 0.203 330 E C -0.390 176.253 176.600 0.072 0.000 0.980 330 E CA -0.139 56.307 56.400 0.076 0.000 1.172 330 E CB 0.994 30.761 29.700 0.112 0.000 1.088 330 E HN 0.420 nan 8.360 nan 0.000 0.463 331 S N -0.268 115.436 115.700 0.007 0.000 2.582 331 S HA 0.263 4.737 4.470 0.008 0.000 0.234 331 S C 0.438 175.003 174.600 -0.058 0.000 0.961 331 S CA -0.425 57.754 58.200 -0.034 0.000 0.953 331 S CB 0.197 63.361 63.200 -0.061 0.000 0.800 331 S HN 0.011 nan 8.310 nan 0.000 0.471 332 I N 2.427 122.973 120.570 -0.040 0.000 2.382 332 I HA 0.470 4.645 4.170 0.008 0.000 0.286 332 I C -0.248 175.858 176.117 -0.018 0.000 1.002 332 I CA -1.672 59.608 61.300 -0.034 0.000 1.135 332 I CB 0.918 38.898 38.000 -0.032 0.000 1.288 332 I HN 0.103 nan 8.210 nan 0.000 0.448 333 I N 5.718 126.273 120.570 -0.024 0.000 2.692 333 I HA 0.034 4.209 4.170 0.008 0.000 0.284 333 I C 1.123 177.244 176.117 0.006 0.000 1.159 333 I CA 0.405 61.696 61.300 -0.015 0.000 1.423 333 I CB 0.009 37.996 38.000 -0.021 0.000 1.380 333 I HN 0.521 nan 8.210 nan 0.000 0.580 334 N N 3.770 122.477 118.700 0.013 0.000 2.439 334 N HA 0.235 4.980 4.740 0.008 0.000 0.249 334 N C -0.748 174.772 175.510 0.017 0.000 1.003 334 N CA -0.179 52.884 53.050 0.021 0.000 0.942 334 N CB 0.610 39.113 38.487 0.027 0.000 1.115 334 N HN 0.624 nan 8.380 nan 0.000 0.505 335 S N 0.000 115.711 115.700 0.019 0.000 2.498 335 S HA 0.000 4.475 4.470 0.008 0.000 0.327 335 S CA 0.000 58.210 58.200 0.016 0.000 1.107 335 S CB 0.000 63.210 63.200 0.016 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517