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 2q7f_1_A DATA FIRST_RESID 43 DATA SEQUENCE AAEAFTKAIE ENKEDAIPYI NFANLLSSVN ELERALAFYD KALELDSSAA DATA SEQUENCE TAYYGAGNVY VVKEMYKEAK DMFEKALRAG MENGDLFYML GTVLVKLEQP DATA SEQUENCE KLALPYLQRA VELNENDTEA RFQFGMCLAN EGMLDEALSQ FAAVTEQDPG DATA SEQUENCE HADAFYNAGV TYAYKENREK ALEMLDKAID IQPDHMLALH AKKL 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.560 177.584 -0.039 0.000 1.274 43 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 43 A CB 0.000 19.001 19.000 0.002 0.000 0.831 44 A N -0.825 122.004 122.820 0.015 0.000 1.877 44 A HA 0.606 4.926 4.320 -0.000 0.000 0.177 44 A C 0.370 178.037 177.584 0.140 0.000 1.684 44 A CA 0.629 52.698 52.037 0.053 0.000 1.774 44 A CB -0.657 18.380 19.000 0.061 0.000 1.732 44 A HN 0.323 nan 8.150 nan 0.000 0.909 45 E N -0.898 119.367 120.200 0.108 0.000 3.108 45 E HA 0.115 4.464 4.350 -0.000 0.000 0.359 45 E C 1.333 178.046 176.600 0.188 0.000 1.488 45 E CA 1.073 57.530 56.400 0.094 0.000 1.861 45 E CB -0.319 29.403 29.700 0.036 0.000 0.909 45 E HN 1.593 nan 8.360 nan 0.000 0.559 46 A N -0.899 121.956 122.820 0.058 0.000 1.282 46 A HA -0.333 3.987 4.320 -0.000 0.000 0.222 46 A C 1.602 179.132 177.584 -0.090 0.000 0.460 46 A CA 2.123 54.139 52.037 -0.034 0.000 1.096 46 A CB -2.231 16.724 19.000 -0.075 0.000 1.470 46 A HN 0.396 nan 8.150 nan 0.000 0.723 47 F N 1.526 121.394 119.950 -0.137 0.000 2.202 47 F HA -0.117 4.410 4.527 -0.001 0.000 0.301 47 F C 2.763 178.312 175.800 -0.417 0.000 1.082 47 F CA 2.251 60.131 58.000 -0.200 0.000 1.313 47 F CB -1.028 37.932 39.000 -0.067 0.000 1.024 47 F HN 0.463 nan 8.300 nan 0.000 0.495 48 T N -0.468 113.901 114.554 -0.309 0.000 2.701 48 T HA -0.224 4.126 4.350 -0.000 0.000 0.263 48 T C 1.964 176.495 174.700 -0.281 0.000 1.040 48 T CA 1.532 63.346 62.100 -0.476 0.000 1.147 48 T CB -0.301 68.337 68.868 -0.384 0.000 0.865 48 T HN 0.159 nan 8.240 nan 0.000 0.426 49 K N 1.116 121.405 120.400 -0.184 0.000 2.097 49 K HA 0.103 4.423 4.320 -0.000 0.000 0.205 49 K C 2.521 179.033 176.600 -0.146 0.000 1.050 49 K CA 0.885 57.089 56.287 -0.139 0.000 0.938 49 K CB -0.359 32.081 32.500 -0.100 0.000 0.718 49 K HN 0.274 nan 8.250 nan 0.000 0.442 50 A N 1.206 123.924 122.820 -0.169 0.000 1.986 50 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 50 A C 1.993 179.470 177.584 -0.179 0.000 1.171 50 A CA 1.517 53.453 52.037 -0.169 0.000 0.640 50 A CB -0.620 18.258 19.000 -0.204 0.000 0.811 50 A HN 0.349 nan 8.150 nan 0.000 0.451 51 I N -0.616 119.807 120.570 -0.245 0.000 2.252 51 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 51 I C 1.326 177.337 176.117 -0.177 0.000 1.102 51 I CA 0.472 61.582 61.300 -0.316 0.000 1.385 51 I CB -0.236 37.470 38.000 -0.490 0.000 1.064 51 I HN 0.354 nan 8.210 nan 0.000 0.414 52 E N 2.222 122.342 120.200 -0.134 0.000 2.414 52 E HA -0.152 4.198 4.350 -0.000 0.000 0.263 52 E C 0.549 177.117 176.600 -0.054 0.000 1.000 52 E CA 0.405 56.761 56.400 -0.073 0.000 0.914 52 E CB 0.561 30.220 29.700 -0.067 0.000 0.948 52 E HN 0.179 nan 8.360 nan 0.000 0.444 53 E N 2.771 122.955 120.200 -0.027 0.000 3.870 53 E HA -0.291 4.059 4.350 -0.000 0.000 0.329 53 E C -0.241 176.353 176.600 -0.010 0.000 0.702 53 E CA 1.115 57.505 56.400 -0.016 0.000 1.174 53 E CB -1.047 28.639 29.700 -0.023 0.000 1.619 53 E HN 0.720 nan 8.360 nan 0.000 0.441 54 N N 0.019 118.710 118.700 -0.016 0.000 2.282 54 N HA 0.052 4.792 4.740 -0.000 0.000 0.240 54 N C 0.853 176.395 175.510 0.054 0.000 1.182 54 N CA -0.368 52.683 53.050 0.002 0.000 0.874 54 N CB 0.355 38.825 38.487 -0.029 0.000 1.126 54 N HN 0.002 nan 8.380 nan 0.000 0.516 55 K N 0.883 121.328 120.400 0.074 0.000 2.318 55 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 55 K C 1.021 177.762 176.600 0.235 0.000 1.044 55 K CA 1.391 57.781 56.287 0.172 0.000 0.932 55 K CB 0.150 32.722 32.500 0.119 0.000 0.734 55 K HN 0.251 nan 8.250 nan 0.000 0.473 56 E N 0.600 120.887 120.200 0.146 0.000 2.385 56 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 56 E C 0.094 176.774 176.600 0.133 0.000 1.013 56 E CA 0.175 56.643 56.400 0.113 0.000 0.866 56 E CB 0.009 29.748 29.700 0.064 0.000 0.832 56 E HN 0.173 nan 8.360 nan 0.000 0.500 57 D N -0.694 119.806 120.400 0.166 0.000 2.256 57 D HA 0.218 4.858 4.640 -0.000 0.000 0.250 57 D C 0.664 177.132 176.300 0.279 0.000 1.093 57 D CA 0.099 54.193 54.000 0.157 0.000 0.882 57 D CB 1.722 42.579 40.800 0.095 0.000 1.185 57 D HN 0.022 nan 8.370 nan 0.000 0.437 58 A N 5.028 127.972 122.820 0.207 0.000 1.898 58 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 58 A C 2.220 179.969 177.584 0.275 0.000 1.183 58 A CA 0.531 52.713 52.037 0.241 0.000 0.622 58 A CB -0.317 18.751 19.000 0.113 0.000 0.824 58 A HN 0.708 nan 8.150 nan 0.000 0.444 59 I N 0.924 121.599 120.570 0.175 0.000 2.113 59 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 59 I C -0.315 175.889 176.117 0.145 0.000 1.057 59 I CA 2.121 63.505 61.300 0.141 0.000 1.314 59 I CB -2.445 35.605 38.000 0.084 0.000 1.022 59 I HN 0.270 nan 8.210 nan 0.000 0.408 60 P HA -0.182 nan 4.420 nan 0.000 0.217 60 P C 1.766 179.097 177.300 0.052 0.000 1.150 60 P CA 1.695 64.803 63.100 0.014 0.000 0.832 60 P CB -0.245 31.377 31.700 -0.129 0.000 0.787 61 Y N 0.080 120.472 120.300 0.153 0.000 2.224 61 Y HA -0.124 4.426 4.550 -0.001 0.000 0.289 61 Y C 2.674 178.665 175.900 0.152 0.000 1.146 61 Y CA 0.950 59.186 58.100 0.228 0.000 1.182 61 Y CB -1.254 37.362 38.460 0.260 0.000 0.983 61 Y HN -0.157 nan 8.280 nan 0.000 0.524 62 I N 0.067 120.817 120.570 0.301 0.000 2.202 62 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 62 I C 1.788 178.008 176.117 0.172 0.000 1.091 62 I CA 1.662 63.106 61.300 0.241 0.000 1.368 62 I CB -0.572 37.591 38.000 0.272 0.000 1.058 62 I HN 0.283 nan 8.210 nan 0.000 0.410 63 N N 0.491 119.320 118.700 0.216 0.000 2.104 63 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 63 N C 1.876 177.494 175.510 0.180 0.000 1.024 63 N CA 1.133 54.356 53.050 0.290 0.000 0.853 63 N CB -0.197 38.563 38.487 0.456 0.000 1.008 63 N HN 0.179 nan 8.380 nan 0.000 0.424 64 F N 1.800 121.708 119.950 -0.070 0.000 2.186 64 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 64 F C 2.241 177.736 175.800 -0.509 0.000 1.090 64 F CA 0.754 58.520 58.000 -0.390 0.000 1.307 64 F CB -0.542 38.120 39.000 -0.564 0.000 1.019 64 F HN -0.036 nan 8.300 nan 0.000 0.489 65 A N 0.338 122.866 122.820 -0.487 0.000 1.898 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 65 A C 2.086 179.386 177.584 -0.474 0.000 1.181 65 A CA 1.749 53.366 52.037 -0.699 0.000 0.620 65 A CB -0.852 17.409 19.000 -1.231 0.000 0.819 65 A HN 0.443 nan 8.150 nan 0.000 0.442 66 N N 0.252 118.832 118.700 -0.199 0.000 2.149 66 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 66 N C 1.659 177.065 175.510 -0.174 0.000 1.019 66 N CA 1.228 54.259 53.050 -0.032 0.000 0.857 66 N CB -0.504 38.031 38.487 0.079 0.000 0.997 66 N HN 0.466 nan 8.380 nan 0.000 0.426 67 L N 0.899 121.911 121.223 -0.351 0.000 2.027 67 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 67 L C 1.874 178.495 176.870 -0.414 0.000 1.074 67 L CA 1.177 55.752 54.840 -0.441 0.000 0.745 67 L CB -0.594 41.044 42.059 -0.703 0.000 0.898 67 L HN 0.137 nan 8.230 nan 0.000 0.433 68 L N -0.455 120.431 121.223 -0.561 0.000 2.131 68 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 68 L C 2.607 179.319 176.870 -0.264 0.000 1.092 68 L CA 1.109 55.664 54.840 -0.475 0.000 0.759 68 L CB -0.531 41.166 42.059 -0.604 0.000 0.903 68 L HN 0.237 nan 8.230 nan 0.000 0.435 69 S N -0.191 115.390 115.700 -0.197 0.000 2.370 69 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 69 S C 2.091 176.640 174.600 -0.085 0.000 1.033 69 S CA 1.695 59.841 58.200 -0.090 0.000 1.011 69 S CB -0.289 62.908 63.200 -0.006 0.000 0.852 69 S HN 0.639 nan 8.310 nan 0.000 0.457 70 S N 0.121 115.760 115.700 -0.101 0.000 2.561 70 S HA 0.127 4.597 4.470 -0.000 0.000 0.225 70 S C 1.078 175.628 174.600 -0.084 0.000 0.977 70 S CA 0.161 58.315 58.200 -0.076 0.000 0.926 70 S CB 0.105 63.261 63.200 -0.074 0.000 0.769 70 S HN 0.230 nan 8.310 nan 0.000 0.533 71 V N 2.232 122.079 119.914 -0.113 0.000 3.276 71 V HA 0.356 4.476 4.120 -0.000 0.000 0.319 71 V C 0.857 176.898 176.094 -0.089 0.000 1.427 71 V CA 0.100 62.337 62.300 -0.104 0.000 1.102 71 V CB -0.994 30.746 31.823 -0.139 0.000 1.020 71 V HN 0.746 nan 8.190 nan 0.000 0.456 72 N N 1.367 120.018 118.700 -0.081 0.000 2.800 72 N HA -0.201 4.538 4.740 -0.000 0.000 0.250 72 N C 0.241 175.706 175.510 -0.075 0.000 1.078 72 N CA 0.879 53.889 53.050 -0.067 0.000 0.804 72 N CB -0.366 38.091 38.487 -0.050 0.000 1.135 72 N HN 0.654 nan 8.380 nan 0.000 0.565 73 E N 0.986 121.125 120.200 -0.102 0.000 2.280 73 E HA 0.087 4.437 4.350 -0.000 0.000 0.279 73 E C 0.946 177.485 176.600 -0.102 0.000 1.325 73 E CA -0.609 55.730 56.400 -0.100 0.000 1.486 73 E CB 0.409 30.034 29.700 -0.124 0.000 1.466 73 E HN 0.207 nan 8.360 nan 0.000 0.473 74 L N 1.078 122.251 121.223 -0.084 0.000 2.012 74 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 74 L C 1.844 178.663 176.870 -0.084 0.000 1.073 74 L CA 1.849 56.638 54.840 -0.084 0.000 0.748 74 L CB -0.444 41.560 42.059 -0.091 0.000 0.891 74 L HN 0.290 nan 8.230 nan 0.000 0.431 75 E N -1.013 119.142 120.200 -0.075 0.000 2.072 75 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 75 E C 2.394 178.971 176.600 -0.038 0.000 0.985 75 E CA 0.965 57.325 56.400 -0.066 0.000 0.801 75 E CB -0.270 29.399 29.700 -0.052 0.000 0.750 75 E HN 0.270 nan 8.360 nan 0.000 0.452 76 R N 0.223 120.709 120.500 -0.023 0.000 2.092 76 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 76 R C 2.163 178.510 176.300 0.077 0.000 1.119 76 R CA 1.150 57.271 56.100 0.036 0.000 0.970 76 R CB -0.242 30.091 30.300 0.055 0.000 0.864 76 R HN 0.227 nan 8.270 nan 0.000 0.440 77 A N 1.126 123.915 122.820 -0.051 0.000 1.892 77 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 77 A C 2.144 179.670 177.584 -0.096 0.000 1.188 77 A CA 1.443 53.381 52.037 -0.165 0.000 0.631 77 A CB -0.676 18.238 19.000 -0.144 0.000 0.822 77 A HN 0.348 nan 8.150 nan 0.000 0.447 78 L N -1.041 120.207 121.223 0.042 0.000 2.131 78 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 78 L C 3.049 179.961 176.870 0.069 0.000 1.092 78 L CA 0.993 55.900 54.840 0.112 0.000 0.759 78 L CB -0.454 41.591 42.059 -0.023 0.000 0.903 78 L HN 0.470 nan 8.230 nan 0.000 0.435 79 A N -0.590 122.229 122.820 -0.003 0.000 1.969 79 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 79 A C 1.977 179.468 177.584 -0.155 0.000 1.169 79 A CA 1.229 53.209 52.037 -0.094 0.000 0.635 79 A CB -0.588 18.314 19.000 -0.164 0.000 0.810 79 A HN 0.298 nan 8.150 nan 0.000 0.445 80 F N -1.748 118.164 119.950 -0.063 0.000 2.163 80 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 80 F C 2.139 177.911 175.800 -0.048 0.000 1.094 80 F CA 1.171 59.154 58.000 -0.030 0.000 1.290 80 F CB -0.571 38.401 39.000 -0.047 0.000 1.017 80 F HN 0.245 nan 8.300 nan 0.000 0.483 81 Y N 0.180 120.586 120.300 0.176 0.000 2.165 81 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 81 Y C 2.255 178.147 175.900 -0.013 0.000 1.155 81 Y CA 1.426 59.564 58.100 0.064 0.000 1.164 81 Y CB -1.221 37.256 38.460 0.028 0.000 0.978 81 Y HN 0.098 nan 8.280 nan 0.000 0.513 82 D N -0.064 120.415 120.400 0.131 0.000 2.092 82 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 82 D C 2.191 178.459 176.300 -0.052 0.000 0.994 82 D CA 1.598 55.615 54.000 0.029 0.000 0.828 82 D CB 0.004 40.805 40.800 0.001 0.000 0.963 82 D HN -0.004 nan 8.370 nan 0.000 0.450 83 K N 0.440 120.769 120.400 -0.118 0.000 2.032 83 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 83 K C 1.848 178.275 176.600 -0.289 0.000 1.048 83 K CA 1.639 57.762 56.287 -0.273 0.000 0.927 83 K CB -0.881 31.346 32.500 -0.455 0.000 0.712 83 K HN 0.161 nan 8.250 nan 0.000 0.441 84 A N 0.550 123.281 122.820 -0.147 0.000 1.908 84 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 84 A C 2.243 179.783 177.584 -0.073 0.000 1.181 84 A CA 1.791 53.796 52.037 -0.052 0.000 0.627 84 A CB -0.718 18.349 19.000 0.112 0.000 0.818 84 A HN 0.337 nan 8.150 nan 0.000 0.445 85 L N -0.849 120.320 121.223 -0.090 0.000 2.291 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 85 L C 2.554 179.386 176.870 -0.064 0.000 1.120 85 L CA 1.048 55.813 54.840 -0.124 0.000 0.799 85 L CB -0.333 41.627 42.059 -0.165 0.000 0.925 85 L HN 0.447 nan 8.230 nan 0.000 0.446 86 E N 0.564 120.719 120.200 -0.074 0.000 2.274 86 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 86 E C 2.093 178.655 176.600 -0.063 0.000 0.996 86 E CA 0.850 57.211 56.400 -0.064 0.000 0.840 86 E CB 0.284 29.928 29.700 -0.092 0.000 0.772 86 E HN 0.520 nan 8.360 nan 0.000 0.491 87 L N -0.201 120.975 121.223 -0.079 0.000 2.200 87 L HA 0.070 4.410 4.340 -0.000 0.000 0.200 87 L C 0.672 177.533 176.870 -0.015 0.000 1.072 87 L CA 0.470 55.279 54.840 -0.050 0.000 0.787 87 L CB 0.382 42.404 42.059 -0.062 0.000 0.957 87 L HN -0.092 nan 8.230 nan 0.000 0.459 88 D N -0.898 119.493 120.400 -0.016 0.000 2.402 88 D HA 0.080 4.720 4.640 -0.000 0.000 0.252 88 D C 0.672 176.965 176.300 -0.011 0.000 1.294 88 D CA -0.176 53.825 54.000 0.003 0.000 0.948 88 D CB 1.257 42.068 40.800 0.018 0.000 1.202 88 D HN -0.008 nan 8.370 nan 0.000 0.561 89 S N 1.335 117.048 115.700 0.021 0.000 2.603 89 S HA -0.018 4.451 4.470 -0.000 0.000 0.229 89 S C 1.167 175.860 174.600 0.154 0.000 0.972 89 S CA 0.112 58.353 58.200 0.068 0.000 0.935 89 S CB 0.066 63.326 63.200 0.101 0.000 0.769 89 S HN 0.172 nan 8.310 nan 0.000 0.536 90 S N 0.901 116.663 115.700 0.104 0.000 2.539 90 S HA 0.510 4.980 4.470 -0.000 0.000 0.221 90 S C 0.747 175.415 174.600 0.114 0.000 0.987 90 S CA -0.029 58.258 58.200 0.146 0.000 0.929 90 S CB 0.184 63.442 63.200 0.097 0.000 0.832 90 S HN 0.709 nan 8.310 nan 0.000 0.492 91 A N 1.645 124.474 122.820 0.016 0.000 2.655 91 A HA 0.598 4.918 4.320 -0.000 0.000 0.297 91 A C 1.535 179.119 177.584 0.001 0.000 1.461 91 A CA 0.295 52.330 52.037 -0.003 0.000 1.146 91 A CB -0.464 18.519 19.000 -0.027 0.000 1.108 91 A HN 0.418 nan 8.150 nan 0.000 0.550 92 A N 2.636 125.525 122.820 0.116 0.000 1.917 92 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 92 A C 2.356 180.043 177.584 0.171 0.000 1.182 92 A CA 2.551 54.707 52.037 0.198 0.000 0.633 92 A CB -1.127 17.946 19.000 0.121 0.000 0.819 92 A HN 1.117 nan 8.150 nan 0.000 0.448 93 T N -2.262 112.360 114.554 0.113 0.000 2.915 93 T HA 0.158 4.508 4.350 -0.000 0.000 0.269 93 T C 1.861 176.636 174.700 0.124 0.000 1.071 93 T CA 1.421 63.614 62.100 0.154 0.000 1.132 93 T CB -0.440 68.513 68.868 0.141 0.000 0.878 93 T HN 0.576 nan 8.240 nan 0.000 0.479 94 A N 0.612 123.453 122.820 0.035 0.000 1.898 94 A HA 0.086 4.405 4.320 -0.000 0.000 0.216 94 A C 2.104 179.531 177.584 -0.263 0.000 1.181 94 A CA 0.945 52.946 52.037 -0.061 0.000 0.620 94 A CB -1.024 17.947 19.000 -0.048 0.000 0.819 94 A HN 0.518 nan 8.150 nan 0.000 0.442 95 Y N -1.848 118.439 120.300 -0.022 0.000 2.181 95 Y HA -0.207 4.342 4.550 -0.000 0.000 0.288 95 Y C 2.320 178.182 175.900 -0.064 0.000 1.146 95 Y CA 1.270 59.343 58.100 -0.045 0.000 1.164 95 Y CB -1.058 37.415 38.460 0.022 0.000 0.982 95 Y HN 0.502 nan 8.280 nan 0.000 0.515 96 Y N 0.237 120.587 120.300 0.082 0.000 2.145 96 Y HA -0.104 4.445 4.550 -0.001 0.000 0.286 96 Y C 2.511 178.391 175.900 -0.032 0.000 1.145 96 Y CA 1.464 59.643 58.100 0.130 0.000 1.148 96 Y CB -0.771 37.772 38.460 0.140 0.000 0.981 96 Y HN 0.053 nan 8.280 nan 0.000 0.507 97 G N -0.309 108.321 108.800 -0.283 0.000 2.421 97 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 97 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 97 G C 1.841 176.225 174.900 -0.859 0.000 1.171 97 G CA 1.023 45.760 45.100 -0.606 0.000 0.775 97 G HN 0.585 nan 8.290 nan 0.000 0.543 98 A N 0.840 123.018 122.820 -1.069 0.000 1.933 98 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 98 A C 2.681 180.133 177.584 -0.221 0.000 1.175 98 A CA 2.073 53.816 52.037 -0.491 0.000 0.628 98 A CB -1.004 17.875 19.000 -0.201 0.000 0.814 98 A HN 0.529 nan 8.150 nan 0.000 0.444 99 G N -0.048 108.542 108.800 -0.349 0.000 2.421 99 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.216 99 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.216 99 G C 1.416 176.051 174.900 -0.441 0.000 1.171 99 G CA 1.156 45.860 45.100 -0.661 0.000 0.775 99 G HN 0.682 nan 8.290 nan 0.000 0.543 100 N N -0.156 118.381 118.700 -0.272 0.000 2.149 100 N HA -0.099 4.640 4.740 -0.000 0.000 0.188 100 N C 2.178 177.643 175.510 -0.075 0.000 1.019 100 N CA 1.064 54.065 53.050 -0.082 0.000 0.857 100 N CB -0.065 38.341 38.487 -0.135 0.000 0.997 100 N HN 0.196 nan 8.380 nan 0.000 0.426 101 V N 0.108 119.941 119.914 -0.135 0.000 2.343 101 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 101 V C 1.480 177.451 176.094 -0.205 0.000 1.051 101 V CA 1.537 63.739 62.300 -0.165 0.000 1.036 101 V CB -0.727 30.971 31.823 -0.209 0.000 0.654 101 V HN 0.335 nan 8.190 nan 0.000 0.451 102 Y N -0.198 120.007 120.300 -0.157 0.000 2.274 102 Y HA -0.170 4.379 4.550 -0.000 0.000 0.290 102 Y C 2.438 178.224 175.900 -0.191 0.000 1.145 102 Y CA 1.396 59.388 58.100 -0.180 0.000 1.203 102 Y CB -0.694 37.632 38.460 -0.224 0.000 0.984 102 Y HN 0.021 nan 8.280 nan 0.000 0.533 103 V N -1.236 118.688 119.914 0.017 0.000 2.307 103 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 103 V C 2.232 178.317 176.094 -0.014 0.000 1.045 103 V CA 1.639 63.968 62.300 0.048 0.000 1.024 103 V CB -0.803 31.140 31.823 0.199 0.000 0.651 103 V HN 0.207 nan 8.190 nan 0.000 0.449 104 V N -0.085 119.822 119.914 -0.012 0.000 2.392 104 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 104 V C 2.094 178.154 176.094 -0.057 0.000 1.059 104 V CA 1.922 64.211 62.300 -0.018 0.000 1.051 104 V CB -0.730 31.078 31.823 -0.024 0.000 0.658 104 V HN 0.565 nan 8.190 nan 0.000 0.455 105 K N -0.541 119.802 120.400 -0.095 0.000 2.444 105 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 105 K C 0.308 176.810 176.600 -0.163 0.000 1.024 105 K CA 0.026 56.251 56.287 -0.104 0.000 1.077 105 K CB 0.067 32.505 32.500 -0.105 0.000 0.833 105 K HN 0.493 nan 8.250 nan 0.000 0.517 106 E N 0.458 120.484 120.200 -0.290 0.000 2.360 106 E HA -0.221 4.128 4.350 -0.000 0.000 0.238 106 E C -0.780 175.404 176.600 -0.694 0.000 1.186 106 E CA 0.418 56.403 56.400 -0.692 0.000 0.719 106 E CB -1.395 28.085 29.700 -0.365 0.000 1.236 106 E HN 0.362 nan 8.360 nan 0.000 0.386 107 M N 0.723 120.071 119.600 -0.421 0.000 2.495 107 M HA 0.208 4.688 4.480 -0.000 0.000 0.346 107 M C 0.087 176.256 176.300 -0.217 0.000 1.251 107 M CA -0.288 54.885 55.300 -0.211 0.000 1.249 107 M CB 0.300 32.923 32.600 0.038 0.000 1.229 107 M HN 0.094 nan 8.290 nan 0.000 0.450 108 Y N 0.461 120.762 120.300 0.001 0.000 2.337 108 Y HA -0.063 4.486 4.550 -0.000 0.000 0.293 108 Y C 2.309 178.174 175.900 -0.057 0.000 1.123 108 Y CA 1.100 59.194 58.100 -0.009 0.000 1.201 108 Y CB -0.227 38.242 38.460 0.015 0.000 1.011 108 Y HN 0.497 nan 8.280 nan 0.000 0.545 109 K N 0.541 120.979 120.400 0.063 0.000 2.097 109 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 109 K C 1.390 177.908 176.600 -0.135 0.000 1.049 109 K CA 1.869 58.144 56.287 -0.019 0.000 0.933 109 K CB 0.113 32.599 32.500 -0.023 0.000 0.717 109 K HN 0.192 nan 8.250 nan 0.000 0.442 110 E N 0.031 120.074 120.200 -0.262 0.000 2.158 110 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 110 E C 1.656 177.893 176.600 -0.605 0.000 0.982 110 E CA 0.968 57.036 56.400 -0.554 0.000 0.823 110 E CB -0.118 29.006 29.700 -0.960 0.000 0.766 110 E HN 0.385 nan 8.360 nan 0.000 0.468 111 A N 1.338 123.932 122.820 -0.376 0.000 1.930 111 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 111 A C 2.081 179.491 177.584 -0.290 0.000 1.175 111 A CA 1.589 53.409 52.037 -0.362 0.000 0.627 111 A CB -0.380 18.556 19.000 -0.108 0.000 0.815 111 A HN 0.145 nan 8.150 nan 0.000 0.443 112 K N -0.208 120.150 120.400 -0.071 0.000 2.026 112 K HA -0.228 4.091 4.320 -0.000 0.000 0.208 112 K C 1.801 178.360 176.600 -0.068 0.000 1.048 112 K CA 1.740 58.035 56.287 0.012 0.000 0.929 112 K CB -0.351 32.161 32.500 0.020 0.000 0.713 112 K HN 0.502 nan 8.250 nan 0.000 0.439 113 D N 0.232 120.543 120.400 -0.148 0.000 2.092 113 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 113 D C 1.948 178.128 176.300 -0.198 0.000 0.994 113 D CA 1.281 55.180 54.000 -0.168 0.000 0.828 113 D CB 0.135 40.816 40.800 -0.199 0.000 0.963 113 D HN 0.202 nan 8.370 nan 0.000 0.450 114 M N -0.163 119.278 119.600 -0.266 0.000 2.117 114 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 114 M C 2.278 178.497 176.300 -0.136 0.000 1.065 114 M CA 0.876 56.039 55.300 -0.228 0.000 1.114 114 M CB -1.287 31.138 32.600 -0.292 0.000 1.361 114 M HN 0.061 nan 8.290 nan 0.000 0.408 115 F N 0.594 120.515 119.950 -0.048 0.000 2.146 115 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 115 F C 2.518 178.261 175.800 -0.095 0.000 1.096 115 F CA 1.154 59.136 58.000 -0.031 0.000 1.275 115 F CB -1.082 37.897 39.000 -0.035 0.000 1.008 115 F HN 0.274 nan 8.300 nan 0.000 0.480 116 E N 0.132 120.359 120.200 0.045 0.000 2.150 116 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 116 E C 2.075 178.614 176.600 -0.101 0.000 0.985 116 E CA 0.912 57.284 56.400 -0.047 0.000 0.814 116 E CB 0.041 29.707 29.700 -0.056 0.000 0.752 116 E HN 0.295 nan 8.360 nan 0.000 0.466 117 K N -0.124 120.147 120.400 -0.215 0.000 2.097 117 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 117 K C 2.105 178.505 176.600 -0.334 0.000 1.050 117 K CA 0.835 56.843 56.287 -0.466 0.000 0.938 117 K CB -0.041 31.845 32.500 -1.022 0.000 0.718 117 K HN 0.076 nan 8.250 nan 0.000 0.442 118 A N 1.785 124.565 122.820 -0.068 0.000 1.858 118 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 118 A C 2.123 179.742 177.584 0.059 0.000 1.190 118 A CA 1.328 53.457 52.037 0.154 0.000 0.617 118 A CB -0.699 18.475 19.000 0.289 0.000 0.827 118 A HN 0.253 nan 8.150 nan 0.000 0.443 119 L N -0.261 120.970 121.223 0.014 0.000 2.043 119 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 119 L C 2.359 179.241 176.870 0.020 0.000 1.075 119 L CA 2.322 57.160 54.840 -0.004 0.000 0.752 119 L CB -0.717 41.341 42.059 -0.001 0.000 0.891 119 L HN 0.377 nan 8.230 nan 0.000 0.432 120 R N -0.783 119.713 120.500 -0.007 0.000 2.120 120 R HA -0.016 4.323 4.340 -0.000 0.000 0.234 120 R C 2.128 178.439 176.300 0.018 0.000 1.123 120 R CA 1.203 57.301 56.100 -0.004 0.000 0.975 120 R CB -0.433 29.838 30.300 -0.048 0.000 0.866 120 R HN 0.551 nan 8.270 nan 0.000 0.446 121 A N -1.284 121.558 122.820 0.036 0.000 2.167 121 A HA 0.204 4.524 4.320 -0.000 0.000 0.214 121 A C 1.412 179.042 177.584 0.077 0.000 1.151 121 A CA 1.156 53.252 52.037 0.097 0.000 0.735 121 A CB 0.132 19.270 19.000 0.229 0.000 0.802 121 A HN 0.486 nan 8.150 nan 0.000 0.467 122 G N -1.889 106.941 108.800 0.050 0.000 2.624 122 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.190 122 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.190 122 G C 0.316 175.214 174.900 -0.004 0.000 1.008 122 G CA -0.018 45.100 45.100 0.031 0.000 0.731 122 G HN 0.413 nan 8.290 nan 0.000 0.478 123 M N 1.993 121.578 119.600 -0.025 0.000 2.303 123 M HA 0.446 4.925 4.480 -0.000 0.000 0.350 123 M C -0.558 175.622 176.300 -0.199 0.000 1.518 123 M CA 0.898 56.132 55.300 -0.111 0.000 1.070 123 M CB 0.143 32.664 32.600 -0.132 0.000 1.910 123 M HN 0.214 nan 8.290 nan 0.000 0.458 124 E N 4.615 124.677 120.200 -0.230 0.000 2.460 124 E HA 0.294 4.643 4.350 -0.000 0.000 0.249 124 E C -1.611 174.784 176.600 -0.342 0.000 0.962 124 E CA -0.638 55.555 56.400 -0.344 0.000 0.787 124 E CB 0.961 30.649 29.700 -0.020 0.000 1.341 124 E HN 0.827 nan 8.360 nan 0.000 0.407 125 N N -0.434 117.911 118.700 -0.591 0.000 2.927 125 N HA 0.271 5.011 4.740 -0.000 0.000 0.248 125 N C 0.824 176.173 175.510 -0.268 0.000 1.443 125 N CA -0.698 52.170 53.050 -0.303 0.000 0.870 125 N CB 0.287 38.641 38.487 -0.222 0.000 1.444 125 N HN 0.200 nan 8.380 nan 0.000 0.519 126 G N -0.393 108.381 108.800 -0.044 0.000 2.469 126 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 126 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 126 G C 0.547 175.469 174.900 0.037 0.000 1.150 126 G CA 1.254 46.391 45.100 0.062 0.000 0.763 126 G HN 0.688 nan 8.290 nan 0.000 0.561 127 D N -0.024 120.350 120.400 -0.043 0.000 2.117 127 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 127 D C 2.373 178.673 176.300 -0.001 0.000 0.987 127 D CA 0.667 54.675 54.000 0.013 0.000 0.829 127 D CB -0.398 40.403 40.800 0.001 0.000 0.961 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 L N -0.114 120.981 121.223 -0.213 0.000 2.027 128 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 128 L C 1.940 178.652 176.870 -0.263 0.000 1.074 128 L CA 1.507 56.163 54.840 -0.307 0.000 0.745 128 L CB -0.660 41.110 42.059 -0.480 0.000 0.898 128 L HN -0.137 nan 8.230 nan 0.000 0.433 129 F N -1.290 118.615 119.950 -0.074 0.000 2.216 129 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 129 F C 2.419 178.205 175.800 -0.023 0.000 1.085 129 F CA 1.397 59.373 58.000 -0.041 0.000 1.326 129 F CB -1.325 37.696 39.000 0.036 0.000 1.027 129 F HN 0.222 nan 8.300 nan 0.000 0.497 130 Y N 0.109 120.443 120.300 0.057 0.000 2.133 130 Y HA -0.238 4.311 4.550 -0.001 0.000 0.287 130 Y C 2.409 178.271 175.900 -0.063 0.000 1.134 130 Y CA 1.675 59.782 58.100 0.012 0.000 1.133 130 Y CB -0.363 38.105 38.460 0.013 0.000 0.987 130 Y HN -0.148 nan 8.280 nan 0.000 0.502 131 M N -0.474 118.990 119.600 -0.227 0.000 2.108 131 M HA -0.168 4.311 4.480 -0.000 0.000 0.261 131 M C 2.214 178.246 176.300 -0.446 0.000 1.066 131 M CA 1.334 56.354 55.300 -0.467 0.000 1.107 131 M CB -1.474 30.624 32.600 -0.836 0.000 1.356 131 M HN 0.478 nan 8.290 nan 0.000 0.406 132 L N 0.530 121.499 121.223 -0.425 0.000 2.005 132 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 132 L C 2.378 179.185 176.870 -0.104 0.000 1.072 132 L CA 2.280 57.001 54.840 -0.197 0.000 0.744 132 L CB -1.498 40.391 42.059 -0.284 0.000 0.895 132 L HN 0.304 nan 8.230 nan 0.000 0.433 133 G N -1.447 107.310 108.800 -0.071 0.000 2.553 133 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 133 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 133 G C 1.417 176.258 174.900 -0.098 0.000 1.195 133 G CA 1.566 46.664 45.100 -0.003 0.000 0.779 133 G HN 0.459 nan 8.290 nan 0.000 0.577 134 T N 0.554 114.953 114.554 -0.260 0.000 2.746 134 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 134 T C 2.460 177.054 174.700 -0.177 0.000 1.039 134 T CA 1.129 63.066 62.100 -0.272 0.000 1.142 134 T CB -0.293 68.286 68.868 -0.482 0.000 0.866 134 T HN 0.052 nan 8.240 nan 0.000 0.444 135 V N 1.365 121.216 119.914 -0.106 0.000 2.427 135 V HA -0.073 4.046 4.120 -0.000 0.000 0.248 135 V C 2.443 178.508 176.094 -0.048 0.000 1.051 135 V CA 1.290 63.568 62.300 -0.036 0.000 1.048 135 V CB -0.594 31.346 31.823 0.194 0.000 0.666 135 V HN 0.442 nan 8.190 nan 0.000 0.456 136 L N -0.751 120.463 121.223 -0.014 0.000 2.191 136 L HA -0.151 4.188 4.340 -0.000 0.000 0.212 136 L C 2.357 179.211 176.870 -0.027 0.000 1.103 136 L CA 0.907 55.751 54.840 0.007 0.000 0.769 136 L CB -0.448 41.648 42.059 0.061 0.000 0.908 136 L HN 0.211 nan 8.230 nan 0.000 0.438 137 V N -0.462 119.414 119.914 -0.063 0.000 2.270 137 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 137 V C 2.448 178.476 176.094 -0.110 0.000 1.043 137 V CA 1.448 63.702 62.300 -0.077 0.000 1.014 137 V CB -0.464 31.308 31.823 -0.085 0.000 0.645 137 V HN 0.384 nan 8.190 nan 0.000 0.447 138 K N 0.255 120.534 120.400 -0.202 0.000 2.218 138 K HA -0.081 4.238 4.320 -0.000 0.000 0.205 138 K C 1.579 178.086 176.600 -0.155 0.000 1.046 138 K CA 1.184 57.298 56.287 -0.288 0.000 0.933 138 K CB -0.467 31.578 32.500 -0.759 0.000 0.728 138 K HN 0.406 nan 8.250 nan 0.000 0.454 139 L N 1.487 122.656 121.223 -0.091 0.000 2.688 139 L HA -0.004 4.336 4.340 -0.000 0.000 0.234 139 L C 0.040 176.904 176.870 -0.010 0.000 1.192 139 L CA -0.164 54.664 54.840 -0.019 0.000 0.984 139 L CB -0.284 41.781 42.059 0.011 0.000 1.232 139 L HN 0.109 nan 8.230 nan 0.000 0.465 140 E N 0.070 120.257 120.200 -0.021 0.000 3.180 140 E HA -0.394 3.955 4.350 -0.000 0.000 0.321 140 E C 0.492 177.085 176.600 -0.010 0.000 1.452 140 E CA 1.202 57.594 56.400 -0.013 0.000 1.710 140 E CB -1.038 28.661 29.700 -0.002 0.000 1.867 140 E HN 0.601 nan 8.360 nan 0.000 0.513 141 Q N 0.212 120.010 119.800 -0.003 0.000 2.358 141 Q HA -0.215 4.125 4.340 -0.000 0.000 0.318 141 Q C -1.516 174.486 176.000 0.003 0.000 1.243 141 Q CA 1.378 57.183 55.803 0.002 0.000 0.949 141 Q CB -1.524 27.222 28.738 0.013 0.000 1.224 141 Q HN 0.345 nan 8.270 nan 0.000 0.473 142 P HA -0.255 nan 4.420 nan 0.000 0.216 142 P C 1.197 178.494 177.300 -0.005 0.000 1.157 142 P CA 1.463 64.557 63.100 -0.010 0.000 0.880 142 P CB -0.183 31.499 31.700 -0.030 0.000 0.791 143 K N -0.206 120.185 120.400 -0.015 0.000 2.385 143 K HA -0.166 4.153 4.320 -0.000 0.000 0.202 143 K C 1.856 178.445 176.600 -0.019 0.000 1.044 143 K CA 1.103 57.377 56.287 -0.021 0.000 0.933 143 K CB -0.407 32.082 32.500 -0.020 0.000 0.744 143 K HN 0.292 nan 8.250 nan 0.000 0.479 144 L N -1.723 119.505 121.223 0.009 0.000 2.500 144 L HA 0.099 4.438 4.340 -0.000 0.000 0.219 144 L C 2.312 179.240 176.870 0.097 0.000 1.057 144 L CA 0.519 55.384 54.840 0.043 0.000 0.854 144 L CB -0.203 41.906 42.059 0.084 0.000 1.078 144 L HN -0.020 nan 8.230 nan 0.000 0.480 145 A N 0.316 123.193 122.820 0.094 0.000 1.969 145 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 145 A C 2.145 179.776 177.584 0.079 0.000 1.169 145 A CA 1.201 53.319 52.037 0.134 0.000 0.635 145 A CB -0.463 18.576 19.000 0.064 0.000 0.810 145 A HN 0.261 nan 8.150 nan 0.000 0.445 146 L N 0.644 121.882 121.223 0.024 0.000 1.971 146 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 146 L C -0.416 176.403 176.870 -0.084 0.000 1.072 146 L CA 2.850 57.723 54.840 0.056 0.000 0.758 146 L CB -0.994 41.091 42.059 0.044 0.000 0.889 146 L HN 0.254 nan 8.230 nan 0.000 0.433 147 P HA -0.188 nan 4.420 nan 0.000 0.218 147 P C 1.138 178.122 177.300 -0.527 0.000 1.149 147 P CA 1.707 64.547 63.100 -0.433 0.000 0.817 147 P CB -0.161 31.192 31.700 -0.578 0.000 0.785 148 Y N -0.403 119.763 120.300 -0.224 0.000 2.286 148 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 148 Y C 2.725 178.479 175.900 -0.244 0.000 1.124 148 Y CA 0.503 58.445 58.100 -0.263 0.000 1.178 148 Y CB -1.492 36.944 38.460 -0.040 0.000 1.010 148 Y HN -0.219 nan 8.280 nan 0.000 0.536 149 L N -0.032 121.146 121.223 -0.076 0.000 2.083 149 L HA -0.264 4.076 4.340 -0.000 0.000 0.209 149 L C 2.623 179.095 176.870 -0.663 0.000 1.083 149 L CA 1.594 56.323 54.840 -0.185 0.000 0.752 149 L CB -0.513 41.534 42.059 -0.020 0.000 0.899 149 L HN 0.304 nan 8.230 nan 0.000 0.433 150 Q N 0.028 119.198 119.800 -1.051 0.000 2.096 150 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 150 Q C 2.311 177.915 176.000 -0.661 0.000 0.982 150 Q CA 1.731 56.710 55.803 -1.375 0.000 0.850 150 Q CB 0.054 28.316 28.738 -0.794 0.000 0.901 150 Q HN 0.168 nan 8.270 nan 0.000 0.422 151 R N 0.274 120.482 120.500 -0.487 0.000 2.066 151 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 151 R C 2.009 178.201 176.300 -0.181 0.000 1.131 151 R CA 1.664 57.534 56.100 -0.383 0.000 0.955 151 R CB -0.964 28.919 30.300 -0.696 0.000 0.851 151 R HN 0.360 nan 8.270 nan 0.000 0.432 152 A N -0.228 122.544 122.820 -0.081 0.000 1.917 152 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 152 A C 2.321 179.902 177.584 -0.005 0.000 1.182 152 A CA 1.944 54.022 52.037 0.069 0.000 0.633 152 A CB -0.807 18.291 19.000 0.163 0.000 0.819 152 A HN 0.179 nan 8.150 nan 0.000 0.448 153 V N -0.085 119.771 119.914 -0.097 0.000 2.261 153 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 153 V C 2.399 178.460 176.094 -0.057 0.000 1.047 153 V CA 2.333 64.592 62.300 -0.068 0.000 1.015 153 V CB -0.997 30.771 31.823 -0.091 0.000 0.642 153 V HN 0.659 nan 8.190 nan 0.000 0.446 154 E N 0.083 120.225 120.200 -0.097 0.000 2.086 154 E HA -0.251 4.098 4.350 -0.000 0.000 0.200 154 E C 2.128 178.712 176.600 -0.027 0.000 1.012 154 E CA 1.543 57.904 56.400 -0.064 0.000 0.812 154 E CB -0.277 29.367 29.700 -0.094 0.000 0.743 154 E HN 0.474 nan 8.360 nan 0.000 0.453 155 L N 0.246 121.465 121.223 -0.007 0.000 2.465 155 L HA -0.027 4.312 4.340 -0.000 0.000 0.224 155 L C 0.798 177.678 176.870 0.017 0.000 1.145 155 L CA 0.268 55.124 54.840 0.027 0.000 0.834 155 L CB 0.038 42.150 42.059 0.088 0.000 0.944 155 L HN 0.104 nan 8.230 nan 0.000 0.451 156 N N -0.507 118.196 118.700 0.005 0.000 2.793 156 N HA 0.005 4.745 4.740 -0.000 0.000 0.251 156 N C 0.116 175.624 175.510 -0.003 0.000 1.308 156 N CA -0.065 52.984 53.050 -0.001 0.000 0.781 156 N CB 0.969 39.451 38.487 -0.008 0.000 1.439 156 N HN -0.169 nan 8.380 nan 0.000 0.562 157 E N 1.561 121.760 120.200 -0.002 0.000 2.418 157 E HA 0.145 4.495 4.350 -0.000 0.000 0.197 157 E C 0.509 177.112 176.600 0.005 0.000 1.026 157 E CA 1.018 57.419 56.400 0.002 0.000 0.862 157 E CB 0.100 29.801 29.700 0.001 0.000 0.799 157 E HN 0.647 nan 8.360 nan 0.000 0.518 158 N N -0.075 118.626 118.700 0.001 0.000 2.424 158 N HA -0.066 4.673 4.740 -0.000 0.000 0.178 158 N C -0.002 175.507 175.510 -0.002 0.000 1.060 158 N CA 0.164 53.214 53.050 0.001 0.000 0.901 158 N CB 0.245 38.731 38.487 -0.002 0.000 0.979 158 N HN -0.001 nan 8.380 nan 0.000 0.451 159 D N 1.072 121.466 120.400 -0.010 0.000 2.429 159 D HA 0.013 4.653 4.640 -0.000 0.000 0.253 159 D C 0.614 176.918 176.300 0.008 0.000 1.294 159 D CA 0.321 54.306 54.000 -0.026 0.000 1.063 159 D CB 0.286 41.051 40.800 -0.059 0.000 1.096 159 D HN 0.074 nan 8.370 nan 0.000 0.516 160 T N 2.283 116.848 114.554 0.017 0.000 2.653 160 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 160 T C 1.565 176.324 174.700 0.100 0.000 1.035 160 T CA 1.022 63.144 62.100 0.038 0.000 1.154 160 T CB 0.074 68.959 68.868 0.029 0.000 0.862 160 T HN 0.368 nan 8.240 nan 0.000 0.441 161 E N 0.955 121.219 120.200 0.107 0.000 2.058 161 E HA -0.090 4.259 4.350 -0.000 0.000 0.194 161 E C 2.502 179.293 176.600 0.317 0.000 0.997 161 E CA 1.413 57.943 56.400 0.217 0.000 0.801 161 E CB -0.550 29.217 29.700 0.112 0.000 0.746 161 E HN 0.475 nan 8.360 nan 0.000 0.450 162 A N 1.166 124.107 122.820 0.202 0.000 1.883 162 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 162 A C 2.312 180.050 177.584 0.256 0.000 1.186 162 A CA 1.878 54.103 52.037 0.314 0.000 0.624 162 A CB -0.576 18.535 19.000 0.184 0.000 0.822 162 A HN 0.198 nan 8.150 nan 0.000 0.444 163 R N -1.895 118.721 120.500 0.193 0.000 2.096 163 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 163 R C 1.937 178.361 176.300 0.207 0.000 1.127 163 R CA 1.676 57.888 56.100 0.187 0.000 0.968 163 R CB -0.381 29.989 30.300 0.116 0.000 0.861 163 R HN 0.543 nan 8.270 nan 0.000 0.440 164 F N 1.523 121.529 119.950 0.094 0.000 2.186 164 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 164 F C 2.120 178.041 175.800 0.201 0.000 1.090 164 F CA 1.342 59.424 58.000 0.135 0.000 1.307 164 F CB -0.040 39.014 39.000 0.089 0.000 1.019 164 F HN 0.002 nan 8.300 nan 0.000 0.489 165 Q N -0.666 119.165 119.800 0.051 0.000 2.123 165 Q HA -0.163 4.177 4.340 -0.000 0.000 0.199 165 Q C 2.244 178.245 176.000 0.002 0.000 0.966 165 Q CA 1.177 56.951 55.803 -0.048 0.000 0.845 165 Q CB -0.921 27.879 28.738 0.104 0.000 0.907 165 Q HN 0.486 nan 8.270 nan 0.000 0.439 166 F N 1.432 121.321 119.950 -0.102 0.000 2.102 166 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 166 F C 2.139 177.789 175.800 -0.251 0.000 1.105 166 F CA 1.453 59.370 58.000 -0.139 0.000 1.239 166 F CB -0.886 38.053 39.000 -0.101 0.000 0.991 166 F HN 0.062 nan 8.300 nan 0.000 0.474 167 G N 0.611 109.163 108.800 -0.412 0.000 2.553 167 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 167 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 167 G C 1.793 176.303 174.900 -0.650 0.000 1.195 167 G CA 1.256 45.823 45.100 -0.888 0.000 0.779 167 G HN 0.401 nan 8.290 nan 0.000 0.577 168 M N -0.615 118.816 119.600 -0.281 0.000 2.213 168 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 168 M C 2.667 178.870 176.300 -0.163 0.000 1.062 168 M CA 0.844 56.077 55.300 -0.112 0.000 1.105 168 M CB -0.358 32.113 32.600 -0.215 0.000 1.385 168 M HN 0.408 nan 8.290 nan 0.000 0.417 169 C N 0.332 119.520 119.300 -0.186 0.000 2.486 169 C HA -0.042 4.417 4.460 -0.000 0.000 0.279 169 C C 2.596 177.466 174.990 -0.200 0.000 1.302 169 C CA 0.455 59.391 59.018 -0.136 0.000 1.720 169 C CB -0.894 26.823 27.740 -0.038 0.000 2.030 169 C HN 0.475 nan 8.230 nan 0.000 0.490 170 L N 1.096 122.105 121.223 -0.356 0.000 1.989 170 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 170 L C 2.923 179.608 176.870 -0.308 0.000 1.071 170 L CA 1.919 56.512 54.840 -0.412 0.000 0.749 170 L CB -0.739 40.907 42.059 -0.687 0.000 0.890 170 L HN 0.385 nan 8.230 nan 0.000 0.431 171 A N -0.179 122.455 122.820 -0.310 0.000 1.940 171 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 171 A C 2.019 179.467 177.584 -0.227 0.000 1.176 171 A CA 2.307 54.205 52.037 -0.232 0.000 0.631 171 A CB -0.862 18.059 19.000 -0.131 0.000 0.814 171 A HN 0.527 nan 8.150 nan 0.000 0.446 172 N N -0.847 117.736 118.700 -0.196 0.000 2.188 172 N HA -0.152 4.587 4.740 -0.000 0.000 0.184 172 N C 1.577 177.001 175.510 -0.142 0.000 1.018 172 N CA 1.411 54.358 53.050 -0.172 0.000 0.858 172 N CB -0.098 38.315 38.487 -0.125 0.000 0.989 172 N HN 0.414 nan 8.380 nan 0.000 0.426 173 E N -1.339 118.780 120.200 -0.135 0.000 2.481 173 E HA 0.155 4.505 4.350 -0.000 0.000 0.195 173 E C 0.996 177.539 176.600 -0.095 0.000 1.047 173 E CA 0.627 56.965 56.400 -0.102 0.000 0.867 173 E CB -0.025 29.617 29.700 -0.097 0.000 0.858 173 E HN 0.432 nan 8.360 nan 0.000 0.513 174 G N -0.050 108.681 108.800 -0.115 0.000 2.307 174 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.210 174 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.210 174 G C 0.367 175.208 174.900 -0.099 0.000 1.005 174 G CA 0.017 45.065 45.100 -0.087 0.000 0.634 174 G HN 0.181 nan 8.290 nan 0.000 0.496 175 M N 2.124 121.646 119.600 -0.129 0.000 3.070 175 M HA 0.396 4.875 4.480 -0.000 0.000 0.275 175 M C 1.472 177.657 176.300 -0.191 0.000 1.510 175 M CA 0.210 55.420 55.300 -0.150 0.000 1.608 175 M CB -0.029 32.467 32.600 -0.173 0.000 1.266 175 M HN 0.260 nan 8.290 nan 0.000 0.514 176 L N 0.527 121.660 121.223 -0.150 0.000 2.307 176 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 176 L C 1.278 178.039 176.870 -0.182 0.000 1.099 176 L CA 0.900 55.644 54.840 -0.160 0.000 0.816 176 L CB -0.133 41.869 42.059 -0.095 0.000 0.952 176 L HN 0.533 nan 8.230 nan 0.000 0.455 177 D N -0.414 119.896 120.400 -0.150 0.000 2.183 177 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 177 D C 1.996 178.191 176.300 -0.175 0.000 0.962 177 D CA 0.817 54.735 54.000 -0.137 0.000 0.849 177 D CB -0.020 40.732 40.800 -0.079 0.000 0.978 177 D HN 0.308 nan 8.370 nan 0.000 0.488 178 E N 1.521 121.601 120.200 -0.201 0.000 2.268 178 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 178 E C 1.969 178.330 176.600 -0.398 0.000 0.995 178 E CA 0.883 57.133 56.400 -0.251 0.000 0.836 178 E CB -0.382 29.175 29.700 -0.238 0.000 0.763 178 E HN 0.295 nan 8.360 nan 0.000 0.491 179 A N 2.134 124.678 122.820 -0.459 0.000 1.873 179 A HA -0.074 4.245 4.320 -0.000 0.000 0.215 179 A C 2.468 179.610 177.584 -0.736 0.000 1.186 179 A CA 1.205 52.811 52.037 -0.719 0.000 0.616 179 A CB -0.806 17.843 19.000 -0.584 0.000 0.823 179 A HN 0.209 nan 8.150 nan 0.000 0.442 180 L N -0.183 120.829 121.223 -0.352 0.000 2.083 180 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 180 L C 2.856 179.645 176.870 -0.134 0.000 1.083 180 L CA 1.379 56.127 54.840 -0.154 0.000 0.752 180 L CB -0.540 41.401 42.059 -0.197 0.000 0.899 180 L HN 0.324 nan 8.230 nan 0.000 0.433 181 S N -0.572 115.024 115.700 -0.174 0.000 2.368 181 S HA -0.246 4.223 4.470 -0.000 0.000 0.226 181 S C 1.987 176.506 174.600 -0.135 0.000 1.044 181 S CA 1.358 59.482 58.200 -0.126 0.000 1.062 181 S CB -0.253 62.870 63.200 -0.128 0.000 0.931 181 S HN 0.442 nan 8.310 nan 0.000 0.440 182 Q N 0.051 119.699 119.800 -0.252 0.000 2.049 182 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 182 Q C 2.026 177.950 176.000 -0.127 0.000 0.971 182 Q CA 1.031 56.701 55.803 -0.223 0.000 0.833 182 Q CB -0.669 27.857 28.738 -0.353 0.000 0.896 182 Q HN 0.516 nan 8.270 nan 0.000 0.434 183 F N 1.256 121.143 119.950 -0.105 0.000 2.154 183 F HA -0.190 4.336 4.527 -0.001 0.000 0.301 183 F C 2.437 178.141 175.800 -0.159 0.000 1.087 183 F CA 0.932 58.869 58.000 -0.105 0.000 1.274 183 F CB -1.225 37.706 39.000 -0.114 0.000 1.009 183 F HN 0.072 nan 8.300 nan 0.000 0.485 184 A N -0.074 122.772 122.820 0.044 0.000 1.902 184 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 184 A C 2.473 180.038 177.584 -0.032 0.000 1.181 184 A CA 1.801 53.827 52.037 -0.018 0.000 0.623 184 A CB -1.287 17.718 19.000 0.008 0.000 0.818 184 A HN 0.295 nan 8.150 nan 0.000 0.443 185 A N -0.568 122.240 122.820 -0.020 0.000 1.933 185 A HA 0.010 4.329 4.320 -0.000 0.000 0.218 185 A C 2.199 179.768 177.584 -0.025 0.000 1.175 185 A CA 1.730 53.758 52.037 -0.015 0.000 0.628 185 A CB -0.867 18.129 19.000 -0.007 0.000 0.814 185 A HN 0.386 nan 8.150 nan 0.000 0.444 186 V N -0.524 119.368 119.914 -0.037 0.000 2.343 186 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 186 V C 2.709 178.730 176.094 -0.122 0.000 1.051 186 V CA 2.444 64.688 62.300 -0.093 0.000 1.036 186 V CB -1.195 30.546 31.823 -0.136 0.000 0.654 186 V HN 0.587 nan 8.190 nan 0.000 0.451 187 T N -0.783 113.679 114.554 -0.154 0.000 2.788 187 T HA -0.233 4.116 4.350 -0.000 0.000 0.268 187 T C 1.890 176.573 174.700 -0.027 0.000 1.044 187 T CA 1.829 63.829 62.100 -0.167 0.000 1.139 187 T CB -0.149 68.514 68.868 -0.341 0.000 0.867 187 T HN 0.620 nan 8.240 nan 0.000 0.454 188 E N 0.489 120.680 120.200 -0.016 0.000 2.047 188 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 188 E C 2.290 178.902 176.600 0.019 0.000 0.987 188 E CA 1.048 57.456 56.400 0.015 0.000 0.799 188 E CB 0.044 29.752 29.700 0.012 0.000 0.752 188 E HN 0.555 nan 8.360 nan 0.000 0.449 189 Q N -0.099 119.706 119.800 0.008 0.000 2.020 189 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 189 Q C 0.285 176.303 176.000 0.029 0.000 0.974 189 Q CA 1.017 56.829 55.803 0.016 0.000 0.829 189 Q CB 0.245 28.988 28.738 0.008 0.000 0.894 189 Q HN 0.029 nan 8.270 nan 0.000 0.433 190 D N -0.250 120.168 120.400 0.031 0.000 2.464 190 D HA 0.123 4.762 4.640 -0.000 0.000 0.243 190 D C -2.107 174.252 176.300 0.099 0.000 1.104 190 D CA -2.372 51.671 54.000 0.072 0.000 0.883 190 D CB 1.394 42.261 40.800 0.112 0.000 1.050 190 D HN -0.087 nan 8.370 nan 0.000 0.524 191 P HA 0.132 nan 4.420 nan 0.000 0.241 191 P C 1.060 178.481 177.300 0.202 0.000 1.191 191 P CA 0.172 63.373 63.100 0.169 0.000 0.771 191 P CB 0.422 32.204 31.700 0.136 0.000 0.929 192 G N -1.107 107.780 108.800 0.145 0.000 3.233 192 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.227 192 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.227 192 G C 0.433 175.398 174.900 0.108 0.000 1.175 192 G CA 0.004 45.170 45.100 0.111 0.000 0.781 192 G HN 0.313 nan 8.290 nan 0.000 0.542 193 H N 1.618 120.727 119.070 0.065 0.000 2.923 193 H HA 0.430 4.985 4.556 -0.000 0.000 0.251 193 H C 1.626 176.991 175.328 0.062 0.000 1.741 193 H CA 0.124 56.166 56.048 -0.010 0.000 1.387 193 H CB 0.562 30.262 29.762 -0.103 0.000 1.740 193 H HN 0.192 nan 8.280 nan 0.000 0.544 194 A N 3.237 126.114 122.820 0.095 0.000 1.892 194 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 194 A C 2.115 179.796 177.584 0.162 0.000 1.188 194 A CA 1.748 53.885 52.037 0.167 0.000 0.631 194 A CB -0.044 19.037 19.000 0.134 0.000 0.822 194 A HN 0.542 nan 8.150 nan 0.000 0.447 195 D N -0.034 120.415 120.400 0.082 0.000 2.133 195 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 195 D C 2.239 178.667 176.300 0.214 0.000 0.997 195 D CA 1.693 55.792 54.000 0.165 0.000 0.840 195 D CB -0.500 40.232 40.800 -0.113 0.000 0.947 195 D HN 0.458 nan 8.370 nan 0.000 0.452 196 A N 0.113 123.034 122.820 0.168 0.000 1.865 196 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 196 A C 2.235 179.716 177.584 -0.171 0.000 1.191 196 A CA 1.233 53.278 52.037 0.014 0.000 0.623 196 A CB -1.224 17.710 19.000 -0.110 0.000 0.826 196 A HN 0.222 nan 8.150 nan 0.000 0.444 197 F N -1.714 118.233 119.950 -0.004 0.000 2.120 197 F HA -0.255 4.271 4.527 -0.001 0.000 0.300 197 F C 2.310 178.070 175.800 -0.066 0.000 1.095 197 F CA 2.008 59.991 58.000 -0.028 0.000 1.249 197 F CB -0.508 38.491 39.000 -0.001 0.000 0.995 197 F HN 0.482 nan 8.300 nan 0.000 0.480 198 Y N 1.229 121.532 120.300 0.006 0.000 2.145 198 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 198 Y C 2.218 178.068 175.900 -0.083 0.000 1.145 198 Y CA 1.805 59.859 58.100 -0.077 0.000 1.148 198 Y CB -0.857 37.506 38.460 -0.162 0.000 0.981 198 Y HN -0.021 nan 8.280 nan 0.000 0.507 199 N N 0.511 118.977 118.700 -0.390 0.000 2.309 199 N HA -0.129 4.610 4.740 -0.000 0.000 0.182 199 N C 1.928 176.976 175.510 -0.769 0.000 1.018 199 N CA 1.075 53.726 53.050 -0.664 0.000 0.876 199 N CB -0.299 37.840 38.487 -0.580 0.000 0.972 199 N HN 0.544 nan 8.380 nan 0.000 0.434 200 A N 1.109 123.497 122.820 -0.721 0.000 1.873 200 A HA -0.004 4.315 4.320 -0.000 0.000 0.215 200 A C 2.401 179.938 177.584 -0.078 0.000 1.186 200 A CA 1.813 53.668 52.037 -0.304 0.000 0.616 200 A CB -1.190 17.751 19.000 -0.099 0.000 0.823 200 A HN 0.328 nan 8.150 nan 0.000 0.442 201 G N -0.489 108.290 108.800 -0.035 0.000 2.469 201 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 201 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 201 G C 1.476 176.377 174.900 0.002 0.000 1.150 201 G CA 1.409 46.544 45.100 0.058 0.000 0.763 201 G HN 0.352 nan 8.290 nan 0.000 0.561 202 V N 0.682 120.480 119.914 -0.193 0.000 2.548 202 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 202 V C 3.077 179.199 176.094 0.047 0.000 1.055 202 V CA 2.137 64.370 62.300 -0.111 0.000 1.065 202 V CB -0.678 30.963 31.823 -0.304 0.000 0.681 202 V HN 0.368 nan 8.190 nan 0.000 0.462 203 T N -0.756 113.776 114.554 -0.036 0.000 2.708 203 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 203 T C 1.817 176.549 174.700 0.054 0.000 1.037 203 T CA 1.802 63.888 62.100 -0.023 0.000 1.146 203 T CB -0.375 68.455 68.868 -0.063 0.000 0.865 203 T HN 0.420 nan 8.240 nan 0.000 0.435 204 Y N 1.616 121.962 120.300 0.077 0.000 2.256 204 Y HA -0.052 4.497 4.550 -0.001 0.000 0.288 204 Y C 2.654 178.598 175.900 0.073 0.000 1.155 204 Y CA 0.338 58.478 58.100 0.068 0.000 1.203 204 Y CB -0.999 37.489 38.460 0.047 0.000 0.980 204 Y HN 0.211 nan 8.280 nan 0.000 0.530 205 A N -0.877 122.085 122.820 0.238 0.000 1.908 205 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 205 A C 1.829 179.462 177.584 0.081 0.000 1.181 205 A CA 1.758 53.875 52.037 0.134 0.000 0.627 205 A CB -1.244 17.819 19.000 0.106 0.000 0.818 205 A HN 0.519 nan 8.150 nan 0.000 0.445 206 Y N -0.259 120.060 120.300 0.032 0.000 2.509 206 Y HA 0.007 4.556 4.550 -0.001 0.000 0.293 206 Y C 2.070 177.984 175.900 0.023 0.000 1.133 206 Y CA 1.277 59.386 58.100 0.016 0.000 1.283 206 Y CB 0.015 38.472 38.460 -0.004 0.000 1.001 206 Y HN 0.254 nan 8.280 nan 0.000 0.555 207 K N 0.440 120.949 120.400 0.181 0.000 2.444 207 K HA -0.017 4.302 4.320 -0.000 0.000 0.193 207 K C -0.280 176.382 176.600 0.103 0.000 1.024 207 K CA 0.422 56.791 56.287 0.136 0.000 1.077 207 K CB 0.107 32.713 32.500 0.177 0.000 0.833 207 K HN 0.250 nan 8.250 nan 0.000 0.517 208 E N 1.139 121.385 120.200 0.077 0.000 2.313 208 E HA -0.223 4.126 4.350 -0.000 0.000 0.190 208 E C -0.869 175.757 176.600 0.043 0.000 1.406 208 E CA 0.235 56.657 56.400 0.036 0.000 0.668 208 E CB -1.981 27.728 29.700 0.016 0.000 1.135 208 E HN 0.459 nan 8.360 nan 0.000 0.375 209 N N 0.783 119.515 118.700 0.053 0.000 2.664 209 N HA 0.219 4.959 4.740 -0.000 0.000 0.268 209 N C -0.125 175.384 175.510 -0.001 0.000 1.222 209 N CA -0.520 52.543 53.050 0.022 0.000 0.805 209 N CB 0.835 39.340 38.487 0.030 0.000 1.399 209 N HN 0.012 nan 8.380 nan 0.000 0.547 210 R N 1.350 121.843 120.500 -0.013 0.000 2.423 210 R HA 0.146 4.485 4.340 -0.000 0.000 0.248 210 R C 1.169 177.446 176.300 -0.039 0.000 1.019 210 R CA 0.116 56.206 56.100 -0.016 0.000 1.119 210 R CB 0.183 30.474 30.300 -0.014 0.000 1.176 210 R HN 0.567 nan 8.270 nan 0.000 0.526 211 E N 0.666 120.822 120.200 -0.073 0.000 2.046 211 E HA 0.001 4.351 4.350 -0.000 0.000 0.199 211 E C 1.177 177.681 176.600 -0.160 0.000 0.948 211 E CA 0.620 56.959 56.400 -0.102 0.000 0.876 211 E CB 0.128 29.765 29.700 -0.105 0.000 0.901 211 E HN 0.098 nan 8.360 nan 0.000 0.479 212 K N 1.070 121.283 120.400 -0.312 0.000 2.211 212 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 212 K C 2.083 178.482 176.600 -0.335 0.000 1.047 212 K CA 0.925 56.912 56.287 -0.500 0.000 0.935 212 K CB -0.130 31.663 32.500 -1.178 0.000 0.728 212 K HN 0.071 nan 8.250 nan 0.000 0.452 213 A N 1.908 124.615 122.820 -0.188 0.000 1.865 213 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 213 A C 2.179 179.784 177.584 0.036 0.000 1.191 213 A CA 1.418 53.488 52.037 0.054 0.000 0.623 213 A CB -0.732 18.317 19.000 0.082 0.000 0.826 213 A HN 0.178 nan 8.150 nan 0.000 0.444 214 L N -0.796 120.424 121.223 -0.005 0.000 2.141 214 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 214 L C 2.639 179.501 176.870 -0.014 0.000 1.094 214 L CA 1.573 56.412 54.840 -0.002 0.000 0.763 214 L CB -0.499 41.553 42.059 -0.011 0.000 0.908 214 L HN 0.662 nan 8.230 nan 0.000 0.437 215 E N 0.461 120.641 120.200 -0.033 0.000 2.023 215 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 215 E C 2.315 178.909 176.600 -0.010 0.000 1.003 215 E CA 1.473 57.852 56.400 -0.035 0.000 0.809 215 E CB 0.035 29.703 29.700 -0.053 0.000 0.755 215 E HN 0.295 nan 8.360 nan 0.000 0.449 216 M N 0.178 119.820 119.600 0.070 0.000 2.159 216 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 216 M C 2.404 178.761 176.300 0.096 0.000 1.063 216 M CA 0.794 56.206 55.300 0.187 0.000 1.110 216 M CB -0.830 31.977 32.600 0.345 0.000 1.374 216 M HN 0.234 nan 8.290 nan 0.000 0.411 217 L N 0.915 122.174 121.223 0.061 0.000 2.056 217 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 217 L C 1.942 178.794 176.870 -0.030 0.000 1.078 217 L CA 1.850 56.713 54.840 0.039 0.000 0.749 217 L CB -0.923 41.169 42.059 0.055 0.000 0.901 217 L HN 0.227 nan 8.230 nan 0.000 0.433 218 D N -0.317 120.051 120.400 -0.053 0.000 2.103 218 D HA -0.279 4.360 4.640 -0.000 0.000 0.190 218 D C 2.145 178.352 176.300 -0.155 0.000 0.997 218 D CA 1.485 55.433 54.000 -0.087 0.000 0.833 218 D CB -0.078 40.672 40.800 -0.082 0.000 0.961 218 D HN 0.231 nan 8.370 nan 0.000 0.447 219 K N 0.349 120.589 120.400 -0.268 0.000 2.280 219 K HA -0.075 4.244 4.320 -0.000 0.000 0.202 219 K C 1.839 178.186 176.600 -0.423 0.000 1.047 219 K CA 1.036 57.032 56.287 -0.486 0.000 0.942 219 K CB 0.020 31.919 32.500 -1.000 0.000 0.739 219 K HN 0.069 nan 8.250 nan 0.000 0.457 220 A N 0.708 123.381 122.820 -0.245 0.000 1.897 220 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 220 A C 1.969 179.477 177.584 -0.126 0.000 1.181 220 A CA 1.135 53.089 52.037 -0.138 0.000 0.620 220 A CB -0.381 18.529 19.000 -0.151 0.000 0.821 220 A HN 0.284 nan 8.150 nan 0.000 0.443 221 I N -0.361 120.144 120.570 -0.109 0.000 2.286 221 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 221 I C 2.277 178.361 176.117 -0.054 0.000 1.104 221 I CA 1.383 62.650 61.300 -0.056 0.000 1.397 221 I CB -0.501 37.472 38.000 -0.045 0.000 1.072 221 I HN 0.361 nan 8.210 nan 0.000 0.417 222 D N 1.728 122.076 120.400 -0.087 0.000 2.157 222 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 222 D C 2.152 178.414 176.300 -0.064 0.000 1.004 222 D CA 1.751 55.699 54.000 -0.087 0.000 0.854 222 D CB 0.137 40.855 40.800 -0.136 0.000 0.936 222 D HN 0.174 nan 8.370 nan 0.000 0.446 223 I N 0.038 120.569 120.570 -0.065 0.000 2.193 223 I HA -0.098 4.071 4.170 -0.000 0.000 0.240 223 I C 1.497 177.614 176.117 0.001 0.000 1.084 223 I CA 0.829 62.116 61.300 -0.022 0.000 1.365 223 I CB -0.720 37.286 38.000 0.010 0.000 1.064 223 I HN 0.133 nan 8.210 nan 0.000 0.410 224 Q N 1.433 121.246 119.800 0.021 0.000 2.456 224 Q HA 0.235 4.575 4.340 -0.000 0.000 0.252 224 Q C -2.004 174.014 176.000 0.030 0.000 1.042 224 Q CA -1.755 54.070 55.803 0.036 0.000 0.766 224 Q CB 1.989 30.777 28.738 0.082 0.000 1.196 224 Q HN 0.008 nan 8.270 nan 0.000 0.504 225 P HA -0.126 nan 4.420 nan 0.000 0.228 225 P C -0.255 177.039 177.300 -0.009 0.000 1.151 225 P CA 1.120 64.216 63.100 -0.007 0.000 0.770 225 P CB 0.184 31.875 31.700 -0.014 0.000 0.786 226 D N -3.425 116.968 120.400 -0.012 0.000 2.525 226 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 226 D C -0.047 176.220 176.300 -0.056 0.000 1.202 226 D CA -0.553 53.424 54.000 -0.037 0.000 0.828 226 D CB -1.502 39.269 40.800 -0.048 0.000 1.008 226 D HN 0.162 nan 8.370 nan 0.000 0.493 227 H N 0.949 119.955 119.070 -0.107 0.000 3.224 227 H HA 0.180 4.735 4.556 -0.000 0.000 0.265 227 H C 1.362 176.573 175.328 -0.194 0.000 1.461 227 H CA -0.054 55.907 56.048 -0.144 0.000 1.509 227 H CB 0.386 30.072 29.762 -0.127 0.000 1.686 227 H HN 0.060 nan 8.280 nan 0.000 0.514 228 M N 2.692 122.195 119.600 -0.162 0.000 2.159 228 M HA -0.191 4.288 4.480 -0.000 0.000 0.263 228 M C 1.263 177.379 176.300 -0.307 0.000 1.063 228 M CA 1.113 56.247 55.300 -0.278 0.000 1.110 228 M CB 0.015 32.480 32.600 -0.225 0.000 1.374 228 M HN 0.556 nan 8.290 nan 0.000 0.411 229 L N -0.001 121.140 121.223 -0.136 0.000 2.046 229 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 229 L C 2.725 179.586 176.870 -0.015 0.000 1.077 229 L CA 2.079 56.868 54.840 -0.084 0.000 0.747 229 L CB -1.398 40.478 42.059 -0.303 0.000 0.896 229 L HN 0.230 nan 8.230 nan 0.000 0.432 230 A N -1.006 121.813 122.820 -0.001 0.000 1.933 230 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 230 A C 2.336 179.954 177.584 0.056 0.000 1.175 230 A CA 1.525 53.598 52.037 0.060 0.000 0.628 230 A CB -0.672 18.227 19.000 -0.168 0.000 0.814 230 A HN 0.384 nan 8.150 nan 0.000 0.444 231 L N -1.409 119.792 121.223 -0.036 0.000 1.994 231 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 231 L C 2.692 179.556 176.870 -0.010 0.000 1.071 231 L CA 1.394 56.185 54.840 -0.082 0.000 0.745 231 L CB -0.743 41.190 42.059 -0.210 0.000 0.892 231 L HN 0.436 nan 8.230 nan 0.000 0.431 232 H N -0.303 118.808 119.070 0.068 0.000 2.387 232 H HA -0.060 4.496 4.556 -0.001 0.000 0.299 232 H C 2.258 177.641 175.328 0.093 0.000 1.090 232 H CA 1.266 57.355 56.048 0.069 0.000 1.332 232 H CB -0.394 29.405 29.762 0.063 0.000 1.386 232 H HN 0.358 nan 8.280 nan 0.000 0.516 233 A N 1.024 123.995 122.820 0.251 0.000 1.972 233 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 233 A C 2.378 180.050 177.584 0.147 0.000 1.169 233 A CA 1.639 53.811 52.037 0.225 0.000 0.635 233 A CB -0.334 18.866 19.000 0.334 0.000 0.810 233 A HN 0.317 nan 8.150 nan 0.000 0.446 234 K N -0.756 119.717 120.400 0.121 0.000 2.228 234 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 234 K C 1.465 178.105 176.600 0.066 0.000 1.051 234 K CA 1.025 57.358 56.287 0.078 0.000 0.960 234 K CB -0.012 32.520 32.500 0.053 0.000 0.743 234 K HN 0.203 nan 8.250 nan 0.000 0.458 235 K N 0.654 121.105 120.400 0.084 0.000 2.569 235 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 235 K C -0.275 176.360 176.600 0.059 0.000 1.026 235 K CA 0.187 56.517 56.287 0.072 0.000 1.093 235 K CB 0.035 32.592 32.500 0.096 0.000 0.849 235 K HN 0.036 nan 8.250 nan 0.000 0.509 236 L N 0.000 121.259 121.223 0.059 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.866 54.840 0.043 0.000 0.813 236 L CB 0.000 42.089 42.059 0.050 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502