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_B 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 0.000 177.556 177.584 -0.047 0.000 1.274 43 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 43 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 44 A N -0.575 122.218 122.820 -0.046 0.000 3.721 44 A HA -0.258 4.062 4.320 -0.000 0.000 0.270 44 A C 0.463 178.001 177.584 -0.077 0.000 1.036 44 A CA 2.259 54.294 52.037 -0.002 0.000 1.102 44 A CB -1.989 17.052 19.000 0.068 0.000 1.100 44 A HN 0.752 nan 8.150 nan 0.000 0.887 45 E N -2.608 117.491 120.200 -0.167 0.000 2.961 45 E HA 0.621 4.971 4.350 -0.000 0.000 0.254 45 E C 1.081 177.450 176.600 -0.385 0.000 1.192 45 E CA -0.214 56.038 56.400 -0.247 0.000 1.069 45 E CB 0.626 30.220 29.700 -0.177 0.000 1.338 45 E HN 1.761 nan 8.360 nan 0.000 0.596 46 A N -0.880 121.729 122.820 -0.351 0.000 3.410 46 A HA -0.205 4.114 4.320 -0.000 0.000 0.253 46 A C 0.652 177.977 177.584 -0.430 0.000 1.178 46 A CA 1.364 53.173 52.037 -0.381 0.000 1.334 46 A CB -2.188 16.508 19.000 -0.507 0.000 1.097 46 A HN 0.571 nan 8.150 nan 0.000 0.921 47 F N -1.213 118.541 119.950 -0.326 0.000 2.549 47 F HA 0.041 4.568 4.527 -0.000 0.000 0.275 47 F C 2.465 177.966 175.800 -0.499 0.000 0.990 47 F CA 0.804 58.569 58.000 -0.392 0.000 1.274 47 F CB -0.232 38.476 39.000 -0.487 0.000 1.064 47 F HN 0.164 nan 8.300 nan 0.000 0.715 48 T N 0.981 115.250 114.554 -0.475 0.000 2.649 48 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 48 T C 1.974 176.538 174.700 -0.226 0.000 1.036 48 T CA 1.612 63.455 62.100 -0.429 0.000 1.157 48 T CB -0.305 68.340 68.868 -0.371 0.000 0.861 48 T HN 0.004 nan 8.240 nan 0.000 0.445 49 K N 1.238 121.524 120.400 -0.189 0.000 2.057 49 K HA 0.032 4.352 4.320 -0.000 0.000 0.207 49 K C 2.595 179.131 176.600 -0.107 0.000 1.049 49 K CA 1.386 57.597 56.287 -0.128 0.000 0.931 49 K CB -0.545 31.883 32.500 -0.121 0.000 0.714 49 K HN 0.357 nan 8.250 nan 0.000 0.440 50 A N 1.667 124.421 122.820 -0.112 0.000 1.902 50 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 50 A C 2.135 179.650 177.584 -0.114 0.000 1.181 50 A CA 1.795 53.780 52.037 -0.087 0.000 0.623 50 A CB -0.664 18.306 19.000 -0.050 0.000 0.818 50 A HN 0.480 nan 8.150 nan 0.000 0.443 51 I N -2.411 118.053 120.570 -0.176 0.000 2.394 51 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 51 I C 1.904 177.956 176.117 -0.108 0.000 1.136 51 I CA 2.046 63.198 61.300 -0.246 0.000 1.425 51 I CB -0.593 37.175 38.000 -0.388 0.000 1.079 51 I HN 0.267 nan 8.210 nan 0.000 0.425 52 E N 0.808 120.968 120.200 -0.067 0.000 2.110 52 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 52 E C 2.068 178.659 176.600 -0.014 0.000 0.988 52 E CA 1.461 57.847 56.400 -0.023 0.000 0.804 52 E CB -0.049 29.637 29.700 -0.023 0.000 0.745 52 E HN 0.591 nan 8.360 nan 0.000 0.458 53 E N 1.553 121.737 120.200 -0.027 0.000 2.085 53 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 53 E C -0.208 176.393 176.600 0.002 0.000 0.994 53 E CA 1.370 57.761 56.400 -0.015 0.000 0.801 53 E CB 0.021 29.707 29.700 -0.022 0.000 0.743 53 E HN 0.243 nan 8.360 nan 0.000 0.453 54 N N -0.178 118.525 118.700 0.005 0.000 2.707 54 N HA 0.089 4.829 4.740 -0.000 0.000 0.249 54 N C -0.493 175.064 175.510 0.078 0.000 1.299 54 N CA -0.526 52.545 53.050 0.034 0.000 0.769 54 N CB 1.175 39.681 38.487 0.031 0.000 1.236 54 N HN -0.081 nan 8.380 nan 0.000 0.524 55 K N -0.106 120.351 120.400 0.096 0.000 2.643 55 K HA -0.081 4.239 4.320 -0.000 0.000 0.193 55 K C -0.180 176.535 176.600 0.193 0.000 1.027 55 K CA 0.763 57.155 56.287 0.174 0.000 1.033 55 K CB 0.249 32.824 32.500 0.125 0.000 0.827 55 K HN 0.678 nan 8.250 nan 0.000 0.500 56 E N 0.305 120.598 120.200 0.154 0.000 3.191 56 E HA 0.018 4.367 4.350 -0.000 0.000 0.192 56 E C -0.220 176.452 176.600 0.120 0.000 0.972 56 E CA -0.043 56.424 56.400 0.112 0.000 1.266 56 E CB 0.450 30.189 29.700 0.064 0.000 1.076 56 E HN 0.162 nan 8.360 nan 0.000 0.462 57 D N -0.350 120.166 120.400 0.194 0.000 2.490 57 D HA 0.120 4.759 4.640 -0.000 0.000 0.244 57 D C 1.159 177.569 176.300 0.182 0.000 0.979 57 D CA 1.504 55.599 54.000 0.157 0.000 0.924 57 D CB 0.505 41.378 40.800 0.122 0.000 1.075 57 D HN 0.135 nan 8.370 nan 0.000 0.488 58 A N -0.873 122.158 122.820 0.352 0.000 3.384 58 A HA -0.250 4.069 4.320 -0.000 0.000 0.260 58 A C 1.446 179.177 177.584 0.246 0.000 1.168 58 A CA 1.375 53.629 52.037 0.361 0.000 1.253 58 A CB -2.186 16.884 19.000 0.116 0.000 1.122 58 A HN 0.327 nan 8.150 nan 0.000 0.934 59 I N -0.362 120.302 120.570 0.157 0.000 2.628 59 I HA 0.051 4.220 4.170 -0.000 0.000 0.255 59 I C -0.495 175.643 176.117 0.034 0.000 1.119 59 I CA 1.172 62.521 61.300 0.082 0.000 1.448 59 I CB -0.646 37.387 38.000 0.056 0.000 1.133 59 I HN 0.199 nan 8.210 nan 0.000 0.438 60 P HA -0.139 nan 4.420 nan 0.000 0.218 60 P C 1.395 178.589 177.300 -0.176 0.000 1.149 60 P CA 1.505 64.539 63.100 -0.109 0.000 0.817 60 P CB -0.103 31.515 31.700 -0.137 0.000 0.785 61 Y N -0.272 120.021 120.300 -0.011 0.000 2.097 61 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 61 Y C 2.377 178.224 175.900 -0.088 0.000 1.152 61 Y CA 1.130 59.265 58.100 0.058 0.000 1.136 61 Y CB -1.256 37.284 38.460 0.134 0.000 0.975 61 Y HN -0.137 nan 8.280 nan 0.000 0.498 62 I N -0.072 120.551 120.570 0.088 0.000 2.163 62 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 62 I C 2.023 178.033 176.117 -0.179 0.000 1.085 62 I CA 1.370 62.669 61.300 -0.002 0.000 1.347 62 I CB -0.535 37.524 38.000 0.098 0.000 1.044 62 I HN 0.319 nan 8.210 nan 0.000 0.408 63 N N 0.783 119.299 118.700 -0.307 0.000 2.069 63 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 63 N C 1.842 176.809 175.510 -0.906 0.000 1.031 63 N CA 1.447 54.109 53.050 -0.647 0.000 0.852 63 N CB -0.483 37.452 38.487 -0.919 0.000 1.018 63 N HN 0.225 nan 8.380 nan 0.000 0.423 64 F N 2.059 121.370 119.950 -1.066 0.000 2.102 64 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 64 F C 2.305 177.724 175.800 -0.634 0.000 1.105 64 F CA 0.860 58.362 58.000 -0.830 0.000 1.239 64 F CB -0.958 37.533 39.000 -0.849 0.000 0.991 64 F HN 0.010 nan 8.300 nan 0.000 0.474 65 A N 0.411 122.852 122.820 -0.632 0.000 1.927 65 A HA -0.316 4.003 4.320 -0.000 0.000 0.220 65 A C 2.085 179.364 177.584 -0.508 0.000 1.185 65 A CA 2.362 53.947 52.037 -0.755 0.000 0.639 65 A CB -1.352 16.858 19.000 -1.318 0.000 0.820 65 A HN 0.626 nan 8.150 nan 0.000 0.451 66 N N -0.729 117.793 118.700 -0.297 0.000 2.120 66 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 66 N C 1.648 177.126 175.510 -0.054 0.000 1.024 66 N CA 1.197 54.217 53.050 -0.050 0.000 0.852 66 N CB -0.233 38.263 38.487 0.016 0.000 1.003 66 N HN 0.400 nan 8.380 nan 0.000 0.424 67 L N 1.379 122.554 121.223 -0.080 0.000 2.046 67 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 67 L C 1.751 178.577 176.870 -0.073 0.000 1.077 67 L CA 1.431 56.285 54.840 0.024 0.000 0.747 67 L CB -0.510 41.692 42.059 0.239 0.000 0.896 67 L HN 0.207 nan 8.230 nan 0.000 0.432 68 L N -0.908 120.165 121.223 -0.250 0.000 2.046 68 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 68 L C 2.612 179.404 176.870 -0.129 0.000 1.077 68 L CA 1.473 56.156 54.840 -0.263 0.000 0.747 68 L CB -0.865 40.929 42.059 -0.442 0.000 0.896 68 L HN 0.431 nan 8.230 nan 0.000 0.432 69 S N -0.489 115.155 115.700 -0.094 0.000 2.368 69 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 69 S C 2.174 176.771 174.600 -0.005 0.000 1.030 69 S CA 1.224 59.411 58.200 -0.022 0.000 0.999 69 S CB -0.806 62.423 63.200 0.047 0.000 0.844 69 S HN 0.570 nan 8.310 nan 0.000 0.459 70 S N 1.869 117.572 115.700 0.005 0.000 2.359 70 S HA -0.055 4.414 4.470 -0.000 0.000 0.224 70 S C 1.640 176.247 174.600 0.012 0.000 1.035 70 S CA 1.256 59.470 58.200 0.023 0.000 1.018 70 S CB -1.076 62.148 63.200 0.040 0.000 0.876 70 S HN 0.357 nan 8.310 nan 0.000 0.448 71 V N 2.685 122.598 119.914 -0.002 0.000 3.623 71 V HA 0.147 4.267 4.120 -0.000 0.000 0.274 71 V C 0.895 176.981 176.094 -0.014 0.000 1.244 71 V CA 0.814 63.112 62.300 -0.004 0.000 1.182 71 V CB -2.216 29.605 31.823 -0.005 0.000 0.925 71 V HN 0.779 nan 8.190 nan 0.000 0.462 72 N N 1.276 119.966 118.700 -0.016 0.000 2.735 72 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 72 N C 0.257 175.749 175.510 -0.030 0.000 1.083 72 N CA 0.933 53.972 53.050 -0.018 0.000 0.703 72 N CB -0.879 37.603 38.487 -0.008 0.000 1.005 72 N HN 0.750 nan 8.380 nan 0.000 0.550 73 E N 0.327 120.498 120.200 -0.049 0.000 2.597 73 E HA 0.217 4.567 4.350 -0.000 0.000 0.235 73 E C 1.200 177.761 176.600 -0.066 0.000 1.155 73 E CA -0.342 56.023 56.400 -0.058 0.000 1.199 73 E CB -0.049 29.605 29.700 -0.076 0.000 1.409 73 E HN 0.430 nan 8.360 nan 0.000 0.453 74 L N 1.127 122.316 121.223 -0.056 0.000 2.046 74 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 74 L C 1.625 178.452 176.870 -0.073 0.000 1.077 74 L CA 1.155 55.956 54.840 -0.065 0.000 0.747 74 L CB -0.181 41.833 42.059 -0.075 0.000 0.896 74 L HN 0.365 nan 8.230 nan 0.000 0.432 75 E N -0.293 119.867 120.200 -0.066 0.000 2.107 75 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 75 E C 2.227 178.796 176.600 -0.052 0.000 0.982 75 E CA 0.734 57.095 56.400 -0.064 0.000 0.809 75 E CB -0.147 29.522 29.700 -0.051 0.000 0.756 75 E HN 0.241 nan 8.360 nan 0.000 0.459 76 R N 0.287 120.763 120.500 -0.040 0.000 2.075 76 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 76 R C 2.159 178.476 176.300 0.029 0.000 1.126 76 R CA 1.128 57.224 56.100 -0.007 0.000 0.963 76 R CB -0.229 30.074 30.300 0.005 0.000 0.858 76 R HN 0.223 nan 8.270 nan 0.000 0.435 77 A N 1.349 124.135 122.820 -0.056 0.000 1.873 77 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 77 A C 2.174 179.724 177.584 -0.056 0.000 1.193 77 A CA 1.569 53.524 52.037 -0.136 0.000 0.629 77 A CB -0.799 18.151 19.000 -0.084 0.000 0.826 77 A HN 0.335 nan 8.150 nan 0.000 0.447 78 L N -0.850 120.401 121.223 0.047 0.000 2.013 78 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 78 L C 3.116 180.007 176.870 0.036 0.000 1.073 78 L CA 1.296 56.190 54.840 0.090 0.000 0.753 78 L CB -0.626 41.405 42.059 -0.048 0.000 0.890 78 L HN 0.471 nan 8.230 nan 0.000 0.432 79 A N -0.414 122.376 122.820 -0.050 0.000 1.940 79 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 79 A C 2.013 179.469 177.584 -0.215 0.000 1.176 79 A CA 1.739 53.682 52.037 -0.156 0.000 0.631 79 A CB -0.783 18.069 19.000 -0.247 0.000 0.814 79 A HN 0.349 nan 8.150 nan 0.000 0.446 80 F N -2.225 117.652 119.950 -0.121 0.000 2.367 80 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 80 F C 1.992 177.706 175.800 -0.144 0.000 1.094 80 F CA 0.862 58.793 58.000 -0.115 0.000 1.409 80 F CB -0.370 38.513 39.000 -0.195 0.000 1.064 80 F HN 0.257 nan 8.300 nan 0.000 0.528 81 Y N -0.409 119.945 120.300 0.090 0.000 2.314 81 Y HA -0.181 4.369 4.550 -0.000 0.000 0.293 81 Y C 2.396 178.253 175.900 -0.073 0.000 1.129 81 Y CA 1.039 59.136 58.100 -0.005 0.000 1.201 81 Y CB -0.765 37.674 38.460 -0.035 0.000 0.999 81 Y HN 0.083 nan 8.280 nan 0.000 0.541 82 D N 0.323 120.769 120.400 0.077 0.000 2.144 82 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 82 D C 2.003 178.248 176.300 -0.091 0.000 0.978 82 D CA 1.111 55.106 54.000 -0.010 0.000 0.833 82 D CB 0.253 41.040 40.800 -0.021 0.000 0.961 82 D HN 0.181 nan 8.370 nan 0.000 0.470 83 K N 1.005 121.311 120.400 -0.156 0.000 2.031 83 K HA 0.011 4.330 4.320 -0.000 0.000 0.205 83 K C 1.968 178.352 176.600 -0.361 0.000 1.049 83 K CA 1.456 57.562 56.287 -0.302 0.000 0.939 83 K CB -0.637 31.596 32.500 -0.445 0.000 0.717 83 K HN 0.035 nan 8.250 nan 0.000 0.438 84 A N 0.948 123.608 122.820 -0.266 0.000 1.903 84 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 84 A C 2.236 179.742 177.584 -0.131 0.000 1.191 84 A CA 1.978 53.925 52.037 -0.150 0.000 0.638 84 A CB -0.894 18.128 19.000 0.038 0.000 0.823 84 A HN 0.347 nan 8.150 nan 0.000 0.451 85 L N -1.050 120.094 121.223 -0.132 0.000 2.141 85 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 85 L C 2.680 179.490 176.870 -0.100 0.000 1.094 85 L CA 1.426 56.170 54.840 -0.159 0.000 0.763 85 L CB -0.437 41.509 42.059 -0.189 0.000 0.908 85 L HN 0.550 nan 8.230 nan 0.000 0.437 86 E N 0.372 120.509 120.200 -0.105 0.000 2.051 86 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 86 E C 2.260 178.812 176.600 -0.080 0.000 0.991 86 E CA 1.106 57.455 56.400 -0.085 0.000 0.799 86 E CB 0.165 29.801 29.700 -0.107 0.000 0.748 86 E HN 0.289 nan 8.360 nan 0.000 0.449 87 L N 0.760 121.914 121.223 -0.114 0.000 2.027 87 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 87 L C 0.765 177.612 176.870 -0.039 0.000 1.074 87 L CA 1.476 56.268 54.840 -0.079 0.000 0.745 87 L CB -0.691 41.308 42.059 -0.101 0.000 0.898 87 L HN 0.114 nan 8.230 nan 0.000 0.433 88 D N -1.874 118.499 120.400 -0.045 0.000 2.402 88 D HA 0.083 4.723 4.640 -0.000 0.000 0.252 88 D C 0.867 177.148 176.300 -0.032 0.000 1.294 88 D CA 0.070 54.058 54.000 -0.021 0.000 0.948 88 D CB 1.160 41.957 40.800 -0.006 0.000 1.202 88 D HN 0.019 nan 8.370 nan 0.000 0.561 89 S N 1.401 117.106 115.700 0.007 0.000 2.603 89 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 89 S C 1.119 175.804 174.600 0.142 0.000 0.972 89 S CA 0.532 58.766 58.200 0.055 0.000 0.935 89 S CB -0.264 62.986 63.200 0.082 0.000 0.769 89 S HN 0.309 nan 8.310 nan 0.000 0.536 90 S N 0.053 115.810 115.700 0.094 0.000 2.664 90 S HA 0.635 5.105 4.470 -0.000 0.000 0.245 90 S C 0.352 175.013 174.600 0.102 0.000 1.019 90 S CA -0.178 58.111 58.200 0.147 0.000 0.996 90 S CB 0.186 63.446 63.200 0.099 0.000 0.878 90 S HN 0.601 nan 8.310 nan 0.000 0.493 91 A N 1.454 124.278 122.820 0.006 0.000 2.805 91 A HA 0.776 5.096 4.320 -0.000 0.000 0.301 91 A C 1.575 179.157 177.584 -0.004 0.000 1.557 91 A CA 0.055 52.081 52.037 -0.018 0.000 1.254 91 A CB -0.661 18.304 19.000 -0.057 0.000 1.114 91 A HN 0.811 nan 8.150 nan 0.000 0.553 92 A N 2.432 125.324 122.820 0.119 0.000 1.927 92 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 92 A C 2.400 180.087 177.584 0.171 0.000 1.185 92 A CA 2.648 54.809 52.037 0.207 0.000 0.639 92 A CB -1.202 17.871 19.000 0.121 0.000 0.820 92 A HN 1.228 nan 8.150 nan 0.000 0.451 93 T N -2.479 112.136 114.554 0.100 0.000 2.929 93 T HA 0.142 4.492 4.350 -0.000 0.000 0.271 93 T C 1.786 176.570 174.700 0.140 0.000 1.085 93 T CA 1.570 63.751 62.100 0.136 0.000 1.125 93 T CB -0.431 68.500 68.868 0.105 0.000 0.874 93 T HN 0.604 nan 8.240 nan 0.000 0.494 94 A N 0.533 123.376 122.820 0.038 0.000 1.897 94 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 94 A C 2.096 179.525 177.584 -0.257 0.000 1.181 94 A CA 0.973 52.991 52.037 -0.032 0.000 0.620 94 A CB -1.042 17.911 19.000 -0.079 0.000 0.821 94 A HN 0.523 nan 8.150 nan 0.000 0.443 95 Y N -1.603 118.667 120.300 -0.049 0.000 2.128 95 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 95 Y C 2.351 178.179 175.900 -0.120 0.000 1.154 95 Y CA 1.398 59.443 58.100 -0.092 0.000 1.149 95 Y CB -1.242 37.209 38.460 -0.014 0.000 0.976 95 Y HN 0.489 nan 8.280 nan 0.000 0.505 96 Y N 0.438 120.791 120.300 0.088 0.000 2.081 96 Y HA -0.238 4.311 4.550 -0.000 0.000 0.280 96 Y C 2.563 178.445 175.900 -0.030 0.000 1.163 96 Y CA 1.642 59.828 58.100 0.143 0.000 1.135 96 Y CB -0.896 37.649 38.460 0.142 0.000 0.970 96 Y HN 0.086 nan 8.280 nan 0.000 0.498 97 G N -0.256 108.416 108.800 -0.213 0.000 2.491 97 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 97 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 97 G C 1.865 176.189 174.900 -0.960 0.000 1.180 97 G CA 1.545 46.278 45.100 -0.611 0.000 0.774 97 G HN 0.658 nan 8.290 nan 0.000 0.562 98 A N 0.874 122.997 122.820 -1.161 0.000 1.908 98 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 98 A C 2.767 180.154 177.584 -0.327 0.000 1.181 98 A CA 2.273 53.942 52.037 -0.613 0.000 0.627 98 A CB -1.249 17.577 19.000 -0.291 0.000 0.818 98 A HN 0.686 nan 8.150 nan 0.000 0.445 99 G N -0.195 108.353 108.800 -0.421 0.000 2.469 99 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.219 99 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.219 99 G C 1.429 176.092 174.900 -0.397 0.000 1.150 99 G CA 1.372 46.008 45.100 -0.775 0.000 0.763 99 G HN 0.712 nan 8.290 nan 0.000 0.561 100 N N -0.325 118.243 118.700 -0.219 0.000 2.171 100 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 100 N C 2.218 177.696 175.510 -0.054 0.000 1.021 100 N CA 0.852 53.880 53.050 -0.038 0.000 0.854 100 N CB -0.069 38.358 38.487 -0.100 0.000 0.994 100 N HN 0.164 nan 8.380 nan 0.000 0.426 101 V N 0.572 120.403 119.914 -0.138 0.000 2.282 101 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 101 V C 1.553 177.527 176.094 -0.200 0.000 1.057 101 V CA 1.699 63.892 62.300 -0.178 0.000 1.032 101 V CB -0.762 30.905 31.823 -0.260 0.000 0.645 101 V HN 0.359 nan 8.190 nan 0.000 0.447 102 Y N -0.418 119.796 120.300 -0.142 0.000 2.293 102 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 102 Y C 2.370 178.170 175.900 -0.167 0.000 1.137 102 Y CA 1.204 59.207 58.100 -0.162 0.000 1.202 102 Y CB -0.748 37.590 38.460 -0.204 0.000 0.990 102 Y HN 0.038 nan 8.280 nan 0.000 0.537 103 V N -1.176 118.778 119.914 0.067 0.000 2.261 103 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 103 V C 2.276 178.377 176.094 0.011 0.000 1.047 103 V CA 1.684 64.044 62.300 0.099 0.000 1.015 103 V CB -0.964 31.009 31.823 0.250 0.000 0.642 103 V HN 0.199 nan 8.190 nan 0.000 0.446 104 V N -0.292 119.632 119.914 0.016 0.000 2.282 104 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 104 V C 2.183 178.249 176.094 -0.046 0.000 1.057 104 V CA 2.165 64.465 62.300 -0.000 0.000 1.032 104 V CB -0.710 31.109 31.823 -0.006 0.000 0.645 104 V HN 0.490 nan 8.190 nan 0.000 0.447 105 K N -0.520 119.835 120.400 -0.076 0.000 2.551 105 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 105 K C 0.409 176.920 176.600 -0.148 0.000 1.027 105 K CA 0.139 56.374 56.287 -0.086 0.000 1.059 105 K CB -0.210 32.245 32.500 -0.075 0.000 0.831 105 K HN 0.559 nan 8.250 nan 0.000 0.508 106 E N -0.081 119.948 120.200 -0.285 0.000 2.360 106 E HA -0.244 4.106 4.350 -0.000 0.000 0.238 106 E C -0.729 175.512 176.600 -0.599 0.000 1.186 106 E CA 0.489 56.513 56.400 -0.625 0.000 0.719 106 E CB -1.321 28.199 29.700 -0.300 0.000 1.236 106 E HN 0.376 nan 8.360 nan 0.000 0.386 107 M N 0.611 119.953 119.600 -0.430 0.000 2.561 107 M HA 0.212 4.692 4.480 -0.000 0.000 0.266 107 M C -0.035 176.142 176.300 -0.206 0.000 1.080 107 M CA -0.381 54.787 55.300 -0.220 0.000 0.993 107 M CB 0.335 32.933 32.600 -0.004 0.000 1.303 107 M HN 0.079 nan 8.290 nan 0.000 0.462 108 Y N 0.249 120.544 120.300 -0.009 0.000 2.293 108 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 108 Y C 2.389 178.254 175.900 -0.059 0.000 1.137 108 Y CA 1.209 59.303 58.100 -0.010 0.000 1.202 108 Y CB -0.255 38.213 38.460 0.013 0.000 0.990 108 Y HN 0.459 nan 8.280 nan 0.000 0.537 109 K N 0.592 121.026 120.400 0.057 0.000 2.097 109 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 109 K C 1.590 178.103 176.600 -0.145 0.000 1.049 109 K CA 1.682 57.953 56.287 -0.028 0.000 0.933 109 K CB 0.125 32.604 32.500 -0.035 0.000 0.717 109 K HN 0.357 nan 8.250 nan 0.000 0.442 110 E N 0.228 120.256 120.200 -0.286 0.000 2.112 110 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 110 E C 1.980 178.236 176.600 -0.574 0.000 0.979 110 E CA 0.932 56.995 56.400 -0.563 0.000 0.814 110 E CB -0.405 28.646 29.700 -1.082 0.000 0.762 110 E HN 0.319 nan 8.360 nan 0.000 0.460 111 A N 2.587 125.167 122.820 -0.400 0.000 1.908 111 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 111 A C 2.239 179.657 177.584 -0.278 0.000 1.181 111 A CA 2.054 53.881 52.037 -0.350 0.000 0.627 111 A CB -0.568 18.407 19.000 -0.041 0.000 0.818 111 A HN 0.230 nan 8.150 nan 0.000 0.445 112 K N -0.318 120.057 120.400 -0.042 0.000 2.009 112 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 112 K C 1.792 178.354 176.600 -0.064 0.000 1.049 112 K CA 2.191 58.497 56.287 0.032 0.000 0.929 112 K CB -0.372 32.144 32.500 0.027 0.000 0.714 112 K HN 0.419 nan 8.250 nan 0.000 0.440 113 D N -0.082 120.230 120.400 -0.147 0.000 2.123 113 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 113 D C 1.972 178.144 176.300 -0.214 0.000 0.992 113 D CA 1.326 55.225 54.000 -0.168 0.000 0.833 113 D CB 0.106 40.795 40.800 -0.185 0.000 0.954 113 D HN 0.173 nan 8.370 nan 0.000 0.455 114 M N -0.551 118.878 119.600 -0.285 0.000 2.175 114 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 114 M C 1.779 177.954 176.300 -0.209 0.000 1.063 114 M CA 0.904 56.040 55.300 -0.273 0.000 1.119 114 M CB -0.937 31.472 32.600 -0.317 0.000 1.377 114 M HN 0.118 nan 8.290 nan 0.000 0.415 115 F N 0.863 120.770 119.950 -0.071 0.000 2.259 115 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 115 F C 2.440 178.166 175.800 -0.124 0.000 1.088 115 F CA 0.735 58.698 58.000 -0.062 0.000 1.358 115 F CB -0.851 38.109 39.000 -0.067 0.000 1.040 115 F HN 0.265 nan 8.300 nan 0.000 0.505 116 E N 0.268 120.478 120.200 0.017 0.000 2.107 116 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 116 E C 2.069 178.599 176.600 -0.116 0.000 0.982 116 E CA 0.813 57.179 56.400 -0.058 0.000 0.809 116 E CB -0.166 29.498 29.700 -0.059 0.000 0.756 116 E HN 0.414 nan 8.360 nan 0.000 0.459 117 K N 0.756 121.009 120.400 -0.245 0.000 2.057 117 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 117 K C 2.209 178.576 176.600 -0.387 0.000 1.049 117 K CA 1.029 57.025 56.287 -0.486 0.000 0.931 117 K CB -0.127 31.776 32.500 -0.995 0.000 0.714 117 K HN 0.015 nan 8.250 nan 0.000 0.440 118 A N 1.509 124.231 122.820 -0.163 0.000 1.865 118 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 118 A C 2.099 179.705 177.584 0.037 0.000 1.191 118 A CA 1.479 53.581 52.037 0.108 0.000 0.623 118 A CB -0.679 18.471 19.000 0.249 0.000 0.826 118 A HN 0.263 nan 8.150 nan 0.000 0.444 119 L N -0.410 120.808 121.223 -0.008 0.000 1.994 119 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 119 L C 2.396 179.275 176.870 0.014 0.000 1.071 119 L CA 2.472 57.304 54.840 -0.014 0.000 0.745 119 L CB -0.830 41.229 42.059 -0.000 0.000 0.892 119 L HN 0.406 nan 8.230 nan 0.000 0.431 120 R N -0.515 119.980 120.500 -0.008 0.000 2.105 120 R HA -0.107 4.232 4.340 -0.000 0.000 0.239 120 R C 1.969 178.277 176.300 0.013 0.000 1.135 120 R CA 1.383 57.481 56.100 -0.003 0.000 0.967 120 R CB -0.473 29.800 30.300 -0.044 0.000 0.861 120 R HN 0.552 nan 8.270 nan 0.000 0.442 121 A N -1.146 121.688 122.820 0.023 0.000 2.235 121 A HA 0.216 4.536 4.320 -0.000 0.000 0.208 121 A C 1.314 178.936 177.584 0.062 0.000 1.172 121 A CA 0.872 52.953 52.037 0.075 0.000 0.786 121 A CB -0.213 18.893 19.000 0.176 0.000 0.804 121 A HN 0.549 nan 8.150 nan 0.000 0.479 122 G N -1.731 107.094 108.800 0.040 0.000 2.218 122 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 122 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 122 G C 0.308 175.209 174.900 0.002 0.000 0.994 122 G CA 0.084 45.202 45.100 0.029 0.000 0.637 122 G HN 0.554 nan 8.290 nan 0.000 0.505 123 M N 2.315 121.904 119.600 -0.019 0.000 2.268 123 M HA 0.448 4.928 4.480 -0.000 0.000 0.349 123 M C 0.028 176.227 176.300 -0.168 0.000 1.485 123 M CA 0.475 55.720 55.300 -0.093 0.000 1.094 123 M CB 0.126 32.658 32.600 -0.112 0.000 1.843 123 M HN 0.372 nan 8.290 nan 0.000 0.460 124 E N 6.193 126.286 120.200 -0.179 0.000 2.409 124 E HA 0.371 4.721 4.350 -0.000 0.000 0.259 124 E C -1.839 174.633 176.600 -0.214 0.000 0.932 124 E CA -0.827 55.410 56.400 -0.272 0.000 0.809 124 E CB 0.781 30.530 29.700 0.081 0.000 1.341 124 E HN 0.862 nan 8.360 nan 0.000 0.405 125 N N 0.965 119.404 118.700 -0.434 0.000 2.825 125 N HA 0.200 4.940 4.740 -0.000 0.000 0.253 125 N C 0.642 176.073 175.510 -0.131 0.000 1.426 125 N CA -0.656 52.291 53.050 -0.172 0.000 0.851 125 N CB 1.171 39.559 38.487 -0.165 0.000 1.470 125 N HN 0.323 nan 8.380 nan 0.000 0.517 126 G N 0.464 109.289 108.800 0.042 0.000 2.513 126 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 126 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 126 G C 0.729 175.678 174.900 0.082 0.000 1.160 126 G CA 1.420 46.587 45.100 0.111 0.000 0.767 126 G HN 0.717 nan 8.290 nan 0.000 0.571 127 D N 0.134 120.535 120.400 0.001 0.000 2.144 127 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 127 D C 2.385 178.714 176.300 0.050 0.000 0.984 127 D CA 0.258 54.296 54.000 0.064 0.000 0.834 127 D CB -0.325 40.515 40.800 0.066 0.000 0.955 127 D HN 0.200 nan 8.370 nan 0.000 0.465 128 L N 0.174 121.293 121.223 -0.174 0.000 2.017 128 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 128 L C 2.019 178.714 176.870 -0.293 0.000 1.073 128 L CA 1.636 56.305 54.840 -0.285 0.000 0.745 128 L CB -0.837 40.903 42.059 -0.533 0.000 0.894 128 L HN -0.093 nan 8.230 nan 0.000 0.432 129 F N -0.800 119.122 119.950 -0.047 0.000 2.234 129 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 129 F C 2.580 178.371 175.800 -0.015 0.000 1.087 129 F CA 1.162 59.146 58.000 -0.026 0.000 1.340 129 F CB -1.330 37.699 39.000 0.049 0.000 1.031 129 F HN 0.149 nan 8.300 nan 0.000 0.500 130 Y N 0.187 120.531 120.300 0.072 0.000 2.114 130 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 130 Y C 2.381 178.243 175.900 -0.062 0.000 1.143 130 Y CA 1.673 59.787 58.100 0.024 0.000 1.135 130 Y CB -0.338 38.137 38.460 0.026 0.000 0.980 130 Y HN -0.131 nan 8.280 nan 0.000 0.499 131 M N -0.506 118.960 119.600 -0.224 0.000 2.067 131 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 131 M C 2.284 178.274 176.300 -0.517 0.000 1.069 131 M CA 1.413 56.409 55.300 -0.505 0.000 1.117 131 M CB -1.639 30.435 32.600 -0.877 0.000 1.334 131 M HN 0.472 nan 8.290 nan 0.000 0.407 132 L N 0.563 121.480 121.223 -0.509 0.000 2.042 132 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 132 L C 2.307 179.090 176.870 -0.145 0.000 1.076 132 L CA 2.263 56.938 54.840 -0.275 0.000 0.749 132 L CB -1.385 40.465 42.059 -0.348 0.000 0.893 132 L HN 0.337 nan 8.230 nan 0.000 0.432 133 G N -1.909 106.833 108.800 -0.097 0.000 2.459 133 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 133 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 133 G C 1.442 176.275 174.900 -0.112 0.000 1.183 133 G CA 1.238 46.333 45.100 -0.009 0.000 0.776 133 G HN 0.433 nan 8.290 nan 0.000 0.552 134 T N 0.531 114.920 114.554 -0.274 0.000 2.867 134 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 134 T C 2.479 177.054 174.700 -0.207 0.000 1.057 134 T CA 0.930 62.862 62.100 -0.281 0.000 1.136 134 T CB -0.098 68.500 68.868 -0.450 0.000 0.874 134 T HN 0.047 nan 8.240 nan 0.000 0.466 135 V N 1.392 121.218 119.914 -0.146 0.000 2.358 135 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 135 V C 2.409 178.449 176.094 -0.090 0.000 1.047 135 V CA 1.360 63.607 62.300 -0.088 0.000 1.035 135 V CB -0.514 31.396 31.823 0.145 0.000 0.658 135 V HN 0.447 nan 8.190 nan 0.000 0.452 136 L N -0.841 120.358 121.223 -0.039 0.000 2.083 136 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 136 L C 2.458 179.301 176.870 -0.045 0.000 1.083 136 L CA 0.994 55.828 54.840 -0.010 0.000 0.752 136 L CB -0.621 41.469 42.059 0.052 0.000 0.899 136 L HN 0.182 nan 8.230 nan 0.000 0.433 137 V N -0.144 119.725 119.914 -0.074 0.000 2.255 137 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 137 V C 2.584 178.603 176.094 -0.127 0.000 1.051 137 V CA 1.621 63.868 62.300 -0.088 0.000 1.018 137 V CB -0.484 31.283 31.823 -0.093 0.000 0.641 137 V HN 0.401 nan 8.190 nan 0.000 0.445 138 K N -0.043 120.224 120.400 -0.221 0.000 2.152 138 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 138 K C 1.639 178.119 176.600 -0.201 0.000 1.048 138 K CA 1.171 57.264 56.287 -0.324 0.000 0.933 138 K CB -0.540 31.474 32.500 -0.810 0.000 0.721 138 K HN 0.399 nan 8.250 nan 0.000 0.447 139 L N 1.375 122.521 121.223 -0.128 0.000 2.718 139 L HA -0.042 4.298 4.340 -0.000 0.000 0.242 139 L C 0.266 177.123 176.870 -0.021 0.000 1.203 139 L CA -0.122 54.697 54.840 -0.034 0.000 1.011 139 L CB -0.491 41.568 42.059 0.001 0.000 1.250 139 L HN 0.130 nan 8.230 nan 0.000 0.437 140 E N 0.026 120.205 120.200 -0.036 0.000 3.304 140 E HA -0.393 3.957 4.350 -0.000 0.000 0.365 140 E C 0.394 176.980 176.600 -0.024 0.000 1.512 140 E CA 1.678 58.062 56.400 -0.026 0.000 1.642 140 E CB -0.597 29.096 29.700 -0.012 0.000 1.738 140 E HN 0.436 nan 8.360 nan 0.000 0.483 141 Q N -1.146 118.646 119.800 -0.013 0.000 2.453 141 Q HA -0.204 4.135 4.340 -0.000 0.000 0.294 141 Q C -1.869 174.129 176.000 -0.004 0.000 1.295 141 Q CA 0.642 56.442 55.803 -0.004 0.000 0.853 141 Q CB -1.042 27.701 28.738 0.009 0.000 1.193 141 Q HN 0.385 nan 8.270 nan 0.000 0.461 142 P HA -0.160 nan 4.420 nan 0.000 0.221 142 P C 1.131 178.421 177.300 -0.016 0.000 1.150 142 P CA 0.959 64.047 63.100 -0.020 0.000 0.800 142 P CB 0.098 31.773 31.700 -0.042 0.000 0.787 143 K N -0.082 120.306 120.400 -0.020 0.000 2.074 143 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 143 K C 1.915 178.503 176.600 -0.019 0.000 1.048 143 K CA 1.330 57.602 56.287 -0.025 0.000 0.926 143 K CB -0.349 32.137 32.500 -0.023 0.000 0.713 143 K HN -0.003 nan 8.250 nan 0.000 0.444 144 L N -0.060 121.171 121.223 0.012 0.000 2.179 144 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 144 L C 2.446 179.376 176.870 0.101 0.000 1.096 144 L CA 1.584 56.456 54.840 0.052 0.000 0.779 144 L CB -1.540 40.582 42.059 0.104 0.000 0.922 144 L HN 0.220 nan 8.230 nan 0.000 0.443 145 A N -0.151 122.727 122.820 0.097 0.000 1.929 145 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 145 A C 2.399 180.041 177.584 0.097 0.000 1.176 145 A CA 0.890 53.015 52.037 0.146 0.000 0.628 145 A CB -0.538 18.501 19.000 0.066 0.000 0.816 145 A HN 0.296 nan 8.150 nan 0.000 0.444 146 L N 0.025 121.267 121.223 0.031 0.000 1.997 146 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 146 L C -0.246 176.608 176.870 -0.027 0.000 1.074 146 L CA 2.290 57.165 54.840 0.058 0.000 0.763 146 L CB -1.358 40.720 42.059 0.031 0.000 0.890 146 L HN 0.314 nan 8.230 nan 0.000 0.434 147 P HA -0.194 nan 4.420 nan 0.000 0.217 147 P C 1.176 178.236 177.300 -0.401 0.000 1.150 147 P CA 1.648 64.542 63.100 -0.344 0.000 0.832 147 P CB -0.136 31.267 31.700 -0.495 0.000 0.787 148 Y N -0.065 120.145 120.300 -0.149 0.000 2.200 148 Y HA -0.074 4.476 4.550 -0.000 0.000 0.290 148 Y C 2.735 178.542 175.900 -0.154 0.000 1.137 148 Y CA 0.725 58.727 58.100 -0.164 0.000 1.163 148 Y CB -1.697 36.779 38.460 0.028 0.000 0.988 148 Y HN -0.202 nan 8.280 nan 0.000 0.518 149 L N -0.179 121.062 121.223 0.031 0.000 2.042 149 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 149 L C 2.621 179.222 176.870 -0.449 0.000 1.076 149 L CA 1.777 56.591 54.840 -0.045 0.000 0.749 149 L CB -0.631 41.511 42.059 0.138 0.000 0.893 149 L HN 0.294 nan 8.230 nan 0.000 0.432 150 Q N -0.151 119.203 119.800 -0.743 0.000 2.096 150 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 150 Q C 2.472 178.110 176.000 -0.603 0.000 0.982 150 Q CA 1.422 56.535 55.803 -1.150 0.000 0.850 150 Q CB 0.027 28.339 28.738 -0.709 0.000 0.901 150 Q HN 0.243 nan 8.270 nan 0.000 0.422 151 R N -0.207 120.028 120.500 -0.442 0.000 2.096 151 R HA -0.080 4.259 4.340 -0.000 0.000 0.235 151 R C 2.051 178.241 176.300 -0.183 0.000 1.127 151 R CA 1.195 57.062 56.100 -0.387 0.000 0.968 151 R CB -0.530 29.329 30.300 -0.734 0.000 0.861 151 R HN 0.395 nan 8.270 nan 0.000 0.440 152 A N 0.161 122.937 122.820 -0.072 0.000 1.902 152 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 152 A C 2.391 179.960 177.584 -0.025 0.000 1.181 152 A CA 1.520 53.600 52.037 0.071 0.000 0.623 152 A CB -0.516 18.592 19.000 0.180 0.000 0.818 152 A HN 0.141 nan 8.150 nan 0.000 0.443 153 V N 0.186 120.016 119.914 -0.141 0.000 2.295 153 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 153 V C 2.395 178.425 176.094 -0.106 0.000 1.049 153 V CA 2.298 64.517 62.300 -0.134 0.000 1.024 153 V CB -0.922 30.752 31.823 -0.248 0.000 0.648 153 V HN 0.638 nan 8.190 nan 0.000 0.447 154 E N 0.049 120.161 120.200 -0.147 0.000 2.077 154 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 154 E C 2.053 178.623 176.600 -0.049 0.000 0.989 154 E CA 1.178 57.518 56.400 -0.100 0.000 0.800 154 E CB -0.179 29.445 29.700 -0.128 0.000 0.746 154 E HN 0.504 nan 8.360 nan 0.000 0.452 155 L N 0.386 121.593 121.223 -0.025 0.000 2.599 155 L HA 0.052 4.391 4.340 -0.000 0.000 0.230 155 L C 0.626 177.499 176.870 0.006 0.000 1.141 155 L CA 0.066 54.913 54.840 0.011 0.000 0.877 155 L CB 0.076 42.175 42.059 0.066 0.000 1.009 155 L HN 0.034 nan 8.230 nan 0.000 0.447 156 N N -0.404 118.291 118.700 -0.007 0.000 2.747 156 N HA 0.039 4.779 4.740 -0.000 0.000 0.262 156 N C 0.135 175.638 175.510 -0.011 0.000 1.261 156 N CA -0.082 52.963 53.050 -0.008 0.000 0.809 156 N CB 1.199 39.680 38.487 -0.009 0.000 1.450 156 N HN -0.191 nan 8.380 nan 0.000 0.560 157 E N 1.448 121.643 120.200 -0.009 0.000 2.409 157 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 157 E C 0.325 176.927 176.600 0.003 0.000 1.024 157 E CA 1.016 57.413 56.400 -0.005 0.000 0.861 157 E CB 0.077 29.774 29.700 -0.004 0.000 0.788 157 E HN 0.604 nan 8.360 nan 0.000 0.521 158 N N -0.175 118.526 118.700 0.001 0.000 2.236 158 N HA -0.020 4.720 4.740 -0.000 0.000 0.196 158 N C -0.420 175.092 175.510 0.004 0.000 1.114 158 N CA -0.062 52.991 53.050 0.005 0.000 0.859 158 N CB 0.496 38.985 38.487 0.003 0.000 0.982 158 N HN -0.051 nan 8.380 nan 0.000 0.493 159 D N 0.442 120.841 120.400 -0.002 0.000 2.435 159 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 159 D C 0.696 177.007 176.300 0.017 0.000 1.215 159 D CA 0.248 54.240 54.000 -0.014 0.000 0.947 159 D CB 0.470 41.245 40.800 -0.042 0.000 1.048 159 D HN 0.009 nan 8.370 nan 0.000 0.512 160 T N 2.119 116.692 114.554 0.032 0.000 2.788 160 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 160 T C 1.531 176.312 174.700 0.135 0.000 1.044 160 T CA 1.231 63.370 62.100 0.065 0.000 1.139 160 T CB 0.063 68.965 68.868 0.057 0.000 0.867 160 T HN 0.368 nan 8.240 nan 0.000 0.454 161 E N 1.617 121.895 120.200 0.130 0.000 2.047 161 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 161 E C 2.245 179.030 176.600 0.308 0.000 0.987 161 E CA 1.406 57.948 56.400 0.236 0.000 0.799 161 E CB -0.642 29.131 29.700 0.121 0.000 0.752 161 E HN 0.402 nan 8.360 nan 0.000 0.449 162 A N 0.886 123.805 122.820 0.165 0.000 1.908 162 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 162 A C 2.341 180.082 177.584 0.262 0.000 1.181 162 A CA 1.879 54.080 52.037 0.274 0.000 0.627 162 A CB -0.635 18.442 19.000 0.128 0.000 0.818 162 A HN 0.256 nan 8.150 nan 0.000 0.445 163 R N -1.936 118.688 120.500 0.206 0.000 2.073 163 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 163 R C 2.000 178.457 176.300 0.263 0.000 1.134 163 R CA 1.739 57.971 56.100 0.221 0.000 0.952 163 R CB -0.441 29.943 30.300 0.140 0.000 0.850 163 R HN 0.523 nan 8.270 nan 0.000 0.433 164 F N 1.876 121.904 119.950 0.131 0.000 2.095 164 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 164 F C 2.306 178.250 175.800 0.241 0.000 1.104 164 F CA 1.580 59.688 58.000 0.179 0.000 1.232 164 F CB -0.296 38.790 39.000 0.143 0.000 0.987 164 F HN 0.033 nan 8.300 nan 0.000 0.475 165 Q N -0.278 119.593 119.800 0.117 0.000 2.020 165 Q HA -0.231 4.108 4.340 -0.000 0.000 0.202 165 Q C 2.297 178.321 176.000 0.040 0.000 0.982 165 Q CA 1.840 57.648 55.803 0.009 0.000 0.838 165 Q CB -1.381 27.454 28.738 0.162 0.000 0.899 165 Q HN 0.495 nan 8.270 nan 0.000 0.423 166 F N 1.305 121.229 119.950 -0.043 0.000 2.087 166 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 166 F C 2.152 177.838 175.800 -0.189 0.000 1.100 166 F CA 1.850 59.794 58.000 -0.093 0.000 1.226 166 F CB -0.958 38.002 39.000 -0.068 0.000 0.983 166 F HN 0.115 nan 8.300 nan 0.000 0.479 167 G N 0.072 108.675 108.800 -0.328 0.000 2.459 167 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.217 167 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.217 167 G C 1.768 176.370 174.900 -0.497 0.000 1.183 167 G CA 1.081 45.721 45.100 -0.767 0.000 0.776 167 G HN 0.415 nan 8.290 nan 0.000 0.552 168 M N -0.332 119.183 119.600 -0.142 0.000 2.159 168 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 168 M C 2.713 178.930 176.300 -0.138 0.000 1.063 168 M CA 1.057 56.325 55.300 -0.053 0.000 1.110 168 M CB -0.468 32.003 32.600 -0.215 0.000 1.374 168 M HN 0.414 nan 8.290 nan 0.000 0.411 169 C N 0.757 119.959 119.300 -0.164 0.000 2.446 169 C HA -0.102 4.357 4.460 -0.000 0.000 0.277 169 C C 2.614 177.484 174.990 -0.200 0.000 1.275 169 C CA 0.653 59.589 59.018 -0.136 0.000 1.727 169 C CB -1.004 26.705 27.740 -0.052 0.000 2.010 169 C HN 0.488 nan 8.230 nan 0.000 0.486 170 L N 1.264 122.280 121.223 -0.344 0.000 1.989 170 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 170 L C 3.026 179.722 176.870 -0.290 0.000 1.071 170 L CA 1.904 56.509 54.840 -0.391 0.000 0.749 170 L CB -0.883 40.793 42.059 -0.637 0.000 0.890 170 L HN 0.438 nan 8.230 nan 0.000 0.431 171 A N 0.291 122.946 122.820 -0.274 0.000 1.884 171 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 171 A C 2.042 179.487 177.584 -0.231 0.000 1.197 171 A CA 2.609 54.520 52.037 -0.209 0.000 0.637 171 A CB -1.021 17.921 19.000 -0.096 0.000 0.827 171 A HN 0.531 nan 8.150 nan 0.000 0.450 172 N N -0.742 117.839 118.700 -0.198 0.000 2.205 172 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 172 N C 1.479 176.892 175.510 -0.161 0.000 1.015 172 N CA 1.409 54.349 53.050 -0.184 0.000 0.862 172 N CB -0.090 38.318 38.487 -0.132 0.000 0.986 172 N HN 0.364 nan 8.380 nan 0.000 0.429 173 E N -1.143 118.966 120.200 -0.151 0.000 2.481 173 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 173 E C 1.103 177.631 176.600 -0.120 0.000 1.047 173 E CA 0.575 56.903 56.400 -0.121 0.000 0.867 173 E CB 0.087 29.721 29.700 -0.110 0.000 0.858 173 E HN 0.493 nan 8.360 nan 0.000 0.513 174 G N 0.839 109.551 108.800 -0.147 0.000 2.238 174 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 174 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 174 G C 0.543 175.369 174.900 -0.123 0.000 0.996 174 G CA 0.134 45.159 45.100 -0.124 0.000 0.632 174 G HN 0.234 nan 8.290 nan 0.000 0.503 175 M N 2.314 121.825 119.600 -0.148 0.000 3.445 175 M HA 0.380 4.860 4.480 -0.000 0.000 0.224 175 M C 1.789 177.975 176.300 -0.189 0.000 1.551 175 M CA 0.030 55.235 55.300 -0.159 0.000 1.671 175 M CB -0.181 32.309 32.600 -0.182 0.000 1.159 175 M HN 0.289 nan 8.290 nan 0.000 0.547 176 L N -0.156 120.979 121.223 -0.147 0.000 2.083 176 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 176 L C 1.685 178.448 176.870 -0.178 0.000 1.083 176 L CA 0.867 55.618 54.840 -0.148 0.000 0.752 176 L CB -0.435 41.574 42.059 -0.084 0.000 0.899 176 L HN 0.520 nan 8.230 nan 0.000 0.433 177 D N -0.060 120.250 120.400 -0.149 0.000 2.149 177 D HA -0.129 4.510 4.640 -0.000 0.000 0.201 177 D C 2.128 178.320 176.300 -0.181 0.000 0.972 177 D CA 0.923 54.837 54.000 -0.143 0.000 0.835 177 D CB 0.045 40.792 40.800 -0.088 0.000 0.966 177 D HN 0.287 nan 8.370 nan 0.000 0.476 178 E N 1.254 121.329 120.200 -0.208 0.000 2.077 178 E HA -0.087 4.262 4.350 -0.000 0.000 0.193 178 E C 2.085 178.445 176.600 -0.400 0.000 0.989 178 E CA 1.126 57.368 56.400 -0.263 0.000 0.800 178 E CB -0.317 29.222 29.700 -0.268 0.000 0.746 178 E HN 0.197 nan 8.360 nan 0.000 0.452 179 A N 0.825 123.366 122.820 -0.466 0.000 1.873 179 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 179 A C 2.241 179.377 177.584 -0.746 0.000 1.193 179 A CA 1.619 53.239 52.037 -0.694 0.000 0.629 179 A CB -0.929 17.772 19.000 -0.499 0.000 0.826 179 A HN 0.224 nan 8.150 nan 0.000 0.447 180 L N -0.383 120.610 121.223 -0.384 0.000 2.083 180 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 180 L C 2.969 179.735 176.870 -0.173 0.000 1.083 180 L CA 1.518 56.229 54.840 -0.216 0.000 0.752 180 L CB -0.406 41.499 42.059 -0.257 0.000 0.899 180 L HN 0.583 nan 8.230 nan 0.000 0.433 181 S N -0.861 114.723 115.700 -0.195 0.000 2.399 181 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 181 S C 2.000 176.509 174.600 -0.152 0.000 1.022 181 S CA 1.111 59.231 58.200 -0.132 0.000 0.983 181 S CB -0.027 63.102 63.200 -0.117 0.000 0.803 181 S HN 0.393 nan 8.310 nan 0.000 0.480 182 Q N -0.016 119.608 119.800 -0.293 0.000 2.062 182 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 182 Q C 1.921 177.800 176.000 -0.202 0.000 0.967 182 Q CA 1.089 56.724 55.803 -0.280 0.000 0.832 182 Q CB -0.710 27.765 28.738 -0.438 0.000 0.899 182 Q HN 0.655 nan 8.270 nan 0.000 0.442 183 F N 1.271 121.165 119.950 -0.094 0.000 2.134 183 F HA -0.109 4.417 4.527 -0.000 0.000 0.299 183 F C 2.451 178.159 175.800 -0.153 0.000 1.097 183 F CA 0.791 58.727 58.000 -0.106 0.000 1.264 183 F CB -1.310 37.632 39.000 -0.096 0.000 1.001 183 F HN 0.046 nan 8.300 nan 0.000 0.479 184 A N 0.299 123.148 122.820 0.048 0.000 1.892 184 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 184 A C 2.488 180.062 177.584 -0.017 0.000 1.188 184 A CA 2.212 54.254 52.037 0.009 0.000 0.631 184 A CB -1.368 17.650 19.000 0.030 0.000 0.822 184 A HN 0.320 nan 8.150 nan 0.000 0.447 185 A N -0.782 122.027 122.820 -0.018 0.000 1.933 185 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 185 A C 2.198 179.768 177.584 -0.023 0.000 1.175 185 A CA 1.740 53.770 52.037 -0.012 0.000 0.628 185 A CB -0.843 18.153 19.000 -0.006 0.000 0.814 185 A HN 0.422 nan 8.150 nan 0.000 0.444 186 V N -0.613 119.278 119.914 -0.038 0.000 2.515 186 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 186 V C 2.690 178.698 176.094 -0.143 0.000 1.058 186 V CA 2.370 64.614 62.300 -0.093 0.000 1.064 186 V CB -1.034 30.707 31.823 -0.137 0.000 0.675 186 V HN 0.592 nan 8.190 nan 0.000 0.461 187 T N -0.295 114.152 114.554 -0.179 0.000 2.737 187 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 187 T C 1.807 176.488 174.700 -0.032 0.000 1.038 187 T CA 1.585 63.561 62.100 -0.208 0.000 1.144 187 T CB -0.177 68.457 68.868 -0.390 0.000 0.866 187 T HN 0.597 nan 8.240 nan 0.000 0.434 188 E N 0.732 120.927 120.200 -0.009 0.000 2.204 188 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 188 E C 2.368 178.982 176.600 0.024 0.000 0.990 188 E CA 0.845 57.260 56.400 0.025 0.000 0.821 188 E CB -0.032 29.682 29.700 0.024 0.000 0.750 188 E HN 0.505 nan 8.360 nan 0.000 0.477 189 Q N -0.004 119.802 119.800 0.009 0.000 2.123 189 Q HA -0.058 4.281 4.340 -0.000 0.000 0.196 189 Q C 0.170 176.189 176.000 0.030 0.000 0.958 189 Q CA 0.703 56.517 55.803 0.017 0.000 0.841 189 Q CB 0.553 29.297 28.738 0.011 0.000 0.915 189 Q HN -0.015 nan 8.270 nan 0.000 0.455 190 D N -1.003 119.416 120.400 0.032 0.000 2.440 190 D HA 0.170 4.810 4.640 -0.000 0.000 0.252 190 D C -2.252 174.102 176.300 0.091 0.000 1.180 190 D CA -2.225 51.815 54.000 0.067 0.000 0.894 190 D CB 1.596 42.459 40.800 0.105 0.000 1.111 190 D HN -0.152 nan 8.370 nan 0.000 0.544 191 P HA 0.115 nan 4.420 nan 0.000 0.223 191 P C 1.033 178.473 177.300 0.233 0.000 1.151 191 P CA 0.448 63.652 63.100 0.173 0.000 0.787 191 P CB 0.456 32.234 31.700 0.129 0.000 0.788 192 G N -1.798 107.099 108.800 0.162 0.000 3.448 192 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.261 192 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.261 192 G C -0.374 174.608 174.900 0.137 0.000 1.173 192 G CA -0.013 45.173 45.100 0.143 0.000 0.835 192 G HN 0.313 nan 8.290 nan 0.000 0.534 193 H N 0.866 119.978 119.070 0.069 0.000 3.014 193 H HA 0.507 5.063 4.556 -0.000 0.000 0.266 193 H C 1.631 176.987 175.328 0.048 0.000 1.455 193 H CA -0.030 56.002 56.048 -0.028 0.000 1.402 193 H CB 0.935 30.608 29.762 -0.148 0.000 1.626 193 H HN 0.113 nan 8.280 nan 0.000 0.520 194 A N 3.234 126.140 122.820 0.143 0.000 1.902 194 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 194 A C 2.062 179.787 177.584 0.235 0.000 1.181 194 A CA 1.664 53.844 52.037 0.238 0.000 0.623 194 A CB -0.108 19.008 19.000 0.192 0.000 0.818 194 A HN 0.718 nan 8.150 nan 0.000 0.443 195 D N 0.278 120.773 120.400 0.159 0.000 2.133 195 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 195 D C 2.236 178.678 176.300 0.236 0.000 0.997 195 D CA 1.625 55.762 54.000 0.227 0.000 0.840 195 D CB -0.505 40.267 40.800 -0.046 0.000 0.947 195 D HN 0.445 nan 8.370 nan 0.000 0.452 196 A N 0.351 123.270 122.820 0.165 0.000 1.865 196 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 196 A C 2.236 179.696 177.584 -0.207 0.000 1.191 196 A CA 1.206 53.164 52.037 -0.132 0.000 0.623 196 A CB -1.187 17.586 19.000 -0.377 0.000 0.826 196 A HN 0.198 nan 8.150 nan 0.000 0.444 197 F N -1.872 118.094 119.950 0.026 0.000 2.095 197 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 197 F C 2.323 178.113 175.800 -0.018 0.000 1.104 197 F CA 1.894 59.902 58.000 0.013 0.000 1.232 197 F CB -0.595 38.421 39.000 0.026 0.000 0.987 197 F HN 0.438 nan 8.300 nan 0.000 0.475 198 Y N 1.424 121.755 120.300 0.052 0.000 2.097 198 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 198 Y C 2.275 178.151 175.900 -0.040 0.000 1.152 198 Y CA 1.874 59.949 58.100 -0.042 0.000 1.136 198 Y CB -0.924 37.468 38.460 -0.114 0.000 0.975 198 Y HN 0.005 nan 8.280 nan 0.000 0.498 199 N N 0.282 118.779 118.700 -0.338 0.000 2.244 199 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 199 N C 1.937 177.077 175.510 -0.616 0.000 1.016 199 N CA 1.091 53.776 53.050 -0.608 0.000 0.866 199 N CB -0.328 37.743 38.487 -0.692 0.000 0.980 199 N HN 0.532 nan 8.380 nan 0.000 0.430 200 A N 0.981 123.489 122.820 -0.519 0.000 1.902 200 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 200 A C 2.371 179.976 177.584 0.036 0.000 1.181 200 A CA 1.890 53.863 52.037 -0.106 0.000 0.623 200 A CB -1.143 17.908 19.000 0.085 0.000 0.818 200 A HN 0.346 nan 8.150 nan 0.000 0.443 201 G N -0.520 108.305 108.800 0.042 0.000 2.418 201 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 201 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 201 G C 1.478 176.396 174.900 0.029 0.000 1.158 201 G CA 1.283 46.444 45.100 0.102 0.000 0.771 201 G HN 0.340 nan 8.290 nan 0.000 0.545 202 V N 1.151 120.971 119.914 -0.157 0.000 2.490 202 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 202 V C 3.094 179.262 176.094 0.124 0.000 1.061 202 V CA 2.233 64.486 62.300 -0.078 0.000 1.064 202 V CB -0.787 30.884 31.823 -0.254 0.000 0.670 202 V HN 0.405 nan 8.190 nan 0.000 0.461 203 T N -1.153 113.434 114.554 0.056 0.000 2.732 203 T HA -0.156 4.194 4.350 -0.000 0.000 0.261 203 T C 1.835 176.596 174.700 0.102 0.000 1.040 203 T CA 1.430 63.575 62.100 0.076 0.000 1.145 203 T CB -0.406 68.468 68.868 0.010 0.000 0.866 203 T HN 0.372 nan 8.240 nan 0.000 0.427 204 Y N 1.745 122.097 120.300 0.087 0.000 2.298 204 Y HA -0.046 4.504 4.550 -0.000 0.000 0.287 204 Y C 2.625 178.554 175.900 0.049 0.000 1.164 204 Y CA 0.297 58.435 58.100 0.064 0.000 1.229 204 Y CB -0.792 37.697 38.460 0.049 0.000 0.977 204 Y HN 0.236 nan 8.280 nan 0.000 0.538 205 A N -1.655 121.282 122.820 0.195 0.000 1.968 205 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 205 A C 1.718 179.300 177.584 -0.003 0.000 1.169 205 A CA 1.014 53.090 52.037 0.065 0.000 0.638 205 A CB -0.955 18.046 19.000 0.002 0.000 0.812 205 A HN 0.501 nan 8.150 nan 0.000 0.446 206 Y N -0.149 120.168 120.300 0.028 0.000 2.516 206 Y HA 0.021 4.571 4.550 -0.000 0.000 0.291 206 Y C 2.032 177.941 175.900 0.016 0.000 1.131 206 Y CA 1.266 59.373 58.100 0.010 0.000 1.281 206 Y CB 0.117 38.571 38.460 -0.010 0.000 1.013 206 Y HN 0.215 nan 8.280 nan 0.000 0.554 207 K N 0.206 120.702 120.400 0.160 0.000 2.444 207 K HA -0.008 4.312 4.320 -0.000 0.000 0.193 207 K C -0.045 176.610 176.600 0.091 0.000 1.024 207 K CA 0.453 56.811 56.287 0.119 0.000 1.077 207 K CB 0.181 32.765 32.500 0.139 0.000 0.833 207 K HN 0.228 nan 8.250 nan 0.000 0.517 208 E N 0.698 120.937 120.200 0.065 0.000 2.513 208 E HA -0.199 4.151 4.350 -0.000 0.000 0.257 208 E C -0.571 176.055 176.600 0.043 0.000 1.098 208 E CA 0.120 56.538 56.400 0.031 0.000 0.752 208 E CB -1.575 28.134 29.700 0.015 0.000 1.324 208 E HN 0.182 nan 8.360 nan 0.000 0.403 209 N N 0.864 119.609 118.700 0.075 0.000 3.044 209 N HA 0.104 4.843 4.740 -0.000 0.000 0.254 209 N C 1.034 176.549 175.510 0.007 0.000 1.253 209 N CA -0.385 52.694 53.050 0.048 0.000 0.944 209 N CB 0.433 38.978 38.487 0.097 0.000 1.217 209 N HN 0.321 nan 8.380 nan 0.000 0.498 210 R N 0.621 121.118 120.500 -0.006 0.000 2.152 210 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 210 R C 1.242 177.518 176.300 -0.040 0.000 1.117 210 R CA 0.879 56.971 56.100 -0.014 0.000 0.981 210 R CB -0.144 30.149 30.300 -0.012 0.000 0.870 210 R HN 0.393 nan 8.270 nan 0.000 0.451 211 E N 1.669 121.832 120.200 -0.062 0.000 2.028 211 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 211 E C 1.448 177.961 176.600 -0.145 0.000 0.988 211 E CA 1.032 57.382 56.400 -0.085 0.000 0.799 211 E CB 0.094 29.748 29.700 -0.076 0.000 0.755 211 E HN 0.243 nan 8.360 nan 0.000 0.447 212 K N 0.248 120.491 120.400 -0.262 0.000 2.228 212 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 212 K C 2.056 178.426 176.600 -0.383 0.000 1.051 212 K CA 0.717 56.694 56.287 -0.518 0.000 0.960 212 K CB -0.119 31.687 32.500 -1.156 0.000 0.743 212 K HN 0.160 nan 8.250 nan 0.000 0.458 213 A N 1.802 124.538 122.820 -0.140 0.000 1.851 213 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 213 A C 1.234 178.835 177.584 0.028 0.000 1.195 213 A CA 0.901 52.972 52.037 0.057 0.000 0.622 213 A CB -0.676 18.372 19.000 0.079 0.000 0.831 213 A HN 0.189 nan 8.150 nan 0.000 0.444 214 L N -0.764 120.454 121.223 -0.008 0.000 2.456 214 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 214 L C 1.384 178.232 176.870 -0.037 0.000 1.189 214 L CA 0.731 55.564 54.840 -0.012 0.000 0.846 214 L CB 0.519 42.567 42.059 -0.018 0.000 1.111 214 L HN 0.718 nan 8.230 nan 0.000 0.475 215 E N 1.593 121.773 120.200 -0.033 0.000 4.223 215 E HA -0.236 4.114 4.350 -0.000 0.000 0.379 215 E C 0.936 177.510 176.600 -0.043 0.000 0.610 215 E CA 0.966 57.333 56.400 -0.054 0.000 1.397 215 E CB -0.404 29.257 29.700 -0.065 0.000 1.803 215 E HN 0.727 nan 8.360 nan 0.000 0.385 216 M N 0.204 119.815 119.600 0.019 0.000 2.325 216 M HA 0.150 4.630 4.480 -0.000 0.000 0.265 216 M C 2.441 178.789 176.300 0.081 0.000 1.094 216 M CA 0.785 56.161 55.300 0.128 0.000 1.161 216 M CB -0.507 32.250 32.600 0.262 0.000 1.358 216 M HN 0.202 nan 8.290 nan 0.000 0.446 217 L N -0.091 121.164 121.223 0.054 0.000 2.056 217 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 217 L C 2.072 178.925 176.870 -0.028 0.000 1.078 217 L CA 0.987 55.853 54.840 0.043 0.000 0.749 217 L CB -0.750 41.349 42.059 0.065 0.000 0.901 217 L HN 0.239 nan 8.230 nan 0.000 0.433 218 D N 0.408 120.778 120.400 -0.050 0.000 2.104 218 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 218 D C 2.174 178.386 176.300 -0.146 0.000 0.994 218 D CA 1.209 55.162 54.000 -0.080 0.000 0.830 218 D CB -0.085 40.673 40.800 -0.071 0.000 0.959 218 D HN 0.239 nan 8.370 nan 0.000 0.452 219 K N 0.579 120.836 120.400 -0.238 0.000 2.113 219 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 219 K C 2.119 178.459 176.600 -0.433 0.000 1.047 219 K CA 1.205 57.207 56.287 -0.475 0.000 0.928 219 K CB -0.096 31.844 32.500 -0.934 0.000 0.716 219 K HN 0.038 nan 8.250 nan 0.000 0.446 220 A N 1.511 124.186 122.820 -0.242 0.000 1.877 220 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 220 A C 2.025 179.541 177.584 -0.112 0.000 1.186 220 A CA 1.253 53.227 52.037 -0.105 0.000 0.620 220 A CB -0.414 18.522 19.000 -0.107 0.000 0.822 220 A HN 0.104 nan 8.150 nan 0.000 0.443 221 I N 0.740 121.246 120.570 -0.106 0.000 2.226 221 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 221 I C 1.775 177.859 176.117 -0.055 0.000 1.100 221 I CA 1.627 62.891 61.300 -0.060 0.000 1.374 221 I CB -1.707 36.264 38.000 -0.049 0.000 1.057 221 I HN 0.275 nan 8.210 nan 0.000 0.413 222 D N 0.917 121.263 120.400 -0.090 0.000 2.133 222 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 222 D C 2.233 178.499 176.300 -0.056 0.000 0.997 222 D CA 1.113 55.063 54.000 -0.083 0.000 0.840 222 D CB -0.068 40.656 40.800 -0.126 0.000 0.947 222 D HN 0.216 nan 8.370 nan 0.000 0.452 223 I N 0.110 120.649 120.570 -0.052 0.000 2.233 223 I HA -0.109 4.061 4.170 -0.000 0.000 0.243 223 I C 0.563 176.690 176.117 0.016 0.000 1.093 223 I CA 0.992 62.292 61.300 0.000 0.000 1.380 223 I CB -0.911 37.121 38.000 0.054 0.000 1.067 223 I HN 0.159 nan 8.210 nan 0.000 0.413 224 Q N 0.312 120.129 119.800 0.028 0.000 2.269 224 Q HA 0.403 4.743 4.340 -0.000 0.000 0.263 224 Q C -2.578 173.441 176.000 0.033 0.000 0.983 224 Q CA -1.684 54.139 55.803 0.033 0.000 0.777 224 Q CB 1.733 30.500 28.738 0.048 0.000 1.273 224 Q HN -0.099 nan 8.270 nan 0.000 0.440 225 P HA -0.074 nan 4.420 nan 0.000 0.242 225 P C -0.205 177.093 177.300 -0.003 0.000 1.197 225 P CA 0.767 63.867 63.100 -0.001 0.000 0.765 225 P CB 0.178 31.873 31.700 -0.009 0.000 0.936 226 D N -2.954 117.445 120.400 -0.002 0.000 2.402 226 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 226 D C 0.037 176.311 176.300 -0.044 0.000 1.128 226 D CA -0.480 53.503 54.000 -0.029 0.000 0.833 226 D CB -1.571 39.206 40.800 -0.038 0.000 0.971 226 D HN 0.201 nan 8.370 nan 0.000 0.503 227 H N 1.351 120.356 119.070 -0.110 0.000 3.232 227 H HA 0.076 4.632 4.556 -0.000 0.000 0.254 227 H C 1.243 176.436 175.328 -0.224 0.000 1.213 227 H CA -0.250 55.707 56.048 -0.152 0.000 1.503 227 H CB 0.531 30.217 29.762 -0.127 0.000 1.563 227 H HN -0.173 nan 8.280 nan 0.000 0.490 228 M N 4.131 123.601 119.600 -0.217 0.000 2.374 228 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 228 M C 1.697 177.748 176.300 -0.414 0.000 1.067 228 M CA 0.909 55.991 55.300 -0.364 0.000 1.103 228 M CB -0.410 31.994 32.600 -0.327 0.000 1.402 228 M HN 0.691 nan 8.290 nan 0.000 0.444 229 L N -0.597 120.488 121.223 -0.231 0.000 2.072 229 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 229 L C 2.684 179.442 176.870 -0.187 0.000 1.079 229 L CA 1.072 55.759 54.840 -0.255 0.000 0.752 229 L CB -0.907 40.798 42.059 -0.590 0.000 0.906 229 L HN 0.236 nan 8.230 nan 0.000 0.436 230 A N 0.152 122.884 122.820 -0.147 0.000 1.929 230 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 230 A C 2.253 179.867 177.584 0.050 0.000 1.176 230 A CA 1.038 53.084 52.037 0.016 0.000 0.628 230 A CB -0.546 18.349 19.000 -0.175 0.000 0.816 230 A HN 0.294 nan 8.150 nan 0.000 0.444 231 L N -1.246 119.959 121.223 -0.030 0.000 1.989 231 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 231 L C 2.580 179.487 176.870 0.061 0.000 1.071 231 L CA 1.992 56.813 54.840 -0.031 0.000 0.749 231 L CB -0.850 41.138 42.059 -0.118 0.000 0.890 231 L HN 0.542 nan 8.230 nan 0.000 0.431 232 H N -0.975 118.129 119.070 0.057 0.000 2.353 232 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 232 H C 2.295 177.674 175.328 0.085 0.000 1.090 232 H CA 0.728 56.813 56.048 0.061 0.000 1.327 232 H CB -0.030 29.765 29.762 0.055 0.000 1.383 232 H HN 0.427 nan 8.280 nan 0.000 0.508 233 A N 1.371 124.344 122.820 0.255 0.000 1.902 233 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 233 A C 2.143 179.812 177.584 0.142 0.000 1.181 233 A CA 1.497 53.666 52.037 0.220 0.000 0.623 233 A CB -0.356 18.838 19.000 0.323 0.000 0.818 233 A HN 0.289 nan 8.150 nan 0.000 0.443 234 K N -0.531 119.944 120.400 0.125 0.000 2.063 234 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 234 K C 1.509 178.149 176.600 0.066 0.000 1.048 234 K CA 1.265 57.599 56.287 0.079 0.000 0.928 234 K CB -0.066 32.469 32.500 0.059 0.000 0.713 234 K HN 0.120 nan 8.250 nan 0.000 0.442 235 K N 1.111 121.561 120.400 0.082 0.000 2.611 235 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 235 K C 0.098 176.727 176.600 0.048 0.000 1.026 235 K CA 0.421 56.746 56.287 0.063 0.000 1.063 235 K CB -0.270 32.275 32.500 0.075 0.000 0.839 235 K HN 0.114 nan 8.250 nan 0.000 0.505 236 L N 0.000 121.253 121.223 0.049 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.859 54.840 0.032 0.000 0.813 236 L CB 0.000 42.083 42.059 0.040 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502