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 3hbh_1_A DATA FIRST_RESID 48 DATA SEQUENCE SVGGIISQSF FNGLAGGAAS ScEGKGFYTY NAFIAAANAY SGFGTTGSND DATA SEQUENCE VKKRELAAFF ANVMHETGGL cYINEKNPPI NYcQSSSTWP cTSGKSYHGR DATA SEQUENCE GPLQLSWNYN YGAAGKSIGF DGLNNPEKVG QDSTISFKTA VWFWMKNSNC DATA SEQUENCE HSAITSGQGF GGTIKAINSM EcNGGNSGEV SSRVNYYKKI CSQLGVDPGA DATA SEQUENCE NVSc 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 48 S HA 0.000 nan 4.470 nan 0.000 0.327 48 S C 0.000 174.594 174.600 -0.011 0.000 1.055 48 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 48 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 49 V N 2.732 122.630 119.914 -0.025 0.000 2.392 49 V HA -0.098 4.010 4.120 -0.021 0.000 0.249 49 V C 2.580 178.723 176.094 0.082 0.000 1.059 49 V CA 2.471 64.773 62.300 0.002 0.000 1.051 49 V CB -1.180 30.622 31.823 -0.036 0.000 0.658 49 V HN 0.632 nan 8.190 nan 0.000 0.455 50 G N -0.135 108.700 108.800 0.059 0.000 2.479 50 G HA2 -0.154 3.793 3.960 -0.021 0.000 0.220 50 G HA3 -0.154 3.793 3.960 -0.021 0.000 0.220 50 G C 1.538 176.524 174.900 0.143 0.000 1.115 50 G CA 0.892 46.087 45.100 0.158 0.000 0.757 50 G HN 0.601 nan 8.290 nan 0.000 0.560 51 G N 0.649 109.492 108.800 0.071 0.000 2.421 51 G HA2 -0.057 3.891 3.960 -0.021 0.000 0.217 51 G HA3 -0.057 3.891 3.960 -0.021 0.000 0.217 51 G C 1.643 176.562 174.900 0.032 0.000 1.143 51 G CA 0.631 45.758 45.100 0.045 0.000 0.784 51 G HN 0.446 nan 8.290 nan 0.000 0.541 52 I N 0.460 121.047 120.570 0.029 0.000 2.494 52 I HA 0.151 4.309 4.170 -0.021 0.000 0.250 52 I C 0.226 176.310 176.117 -0.056 0.000 1.112 52 I CA 0.473 61.761 61.300 -0.020 0.000 1.438 52 I CB 0.082 38.062 38.000 -0.034 0.000 1.111 52 I HN -0.040 nan 8.210 nan 0.000 0.431 53 I N 2.558 123.161 120.570 0.056 0.000 2.330 53 I HA 0.152 4.309 4.170 -0.021 0.000 0.286 53 I C 0.657 176.931 176.117 0.261 0.000 1.025 53 I CA -0.056 61.290 61.300 0.077 0.000 1.197 53 I CB 0.631 38.823 38.000 0.320 0.000 1.358 53 I HN 0.102 nan 8.210 nan 0.000 0.467 54 S N 4.716 120.481 115.700 0.107 0.000 2.655 54 S HA 0.188 4.645 4.470 -0.021 0.000 0.265 54 S C 1.008 175.344 174.600 -0.440 0.000 1.240 54 S CA -0.359 57.830 58.200 -0.018 0.000 0.986 54 S CB 1.568 64.764 63.200 -0.008 0.000 0.985 54 S HN 0.564 nan 8.310 nan 0.000 0.562 55 Q N 1.131 120.468 119.800 -0.772 0.000 2.061 55 Q HA -0.138 4.189 4.340 -0.021 0.000 0.204 55 Q C 2.238 178.050 176.000 -0.314 0.000 0.984 55 Q CA 2.433 57.699 55.803 -0.895 0.000 0.846 55 Q CB -0.969 27.490 28.738 -0.465 0.000 0.902 55 Q HN 0.836 nan 8.270 nan 0.000 0.421 56 S N -1.085 114.519 115.700 -0.159 0.000 2.356 56 S HA -0.163 4.294 4.470 -0.021 0.000 0.223 56 S C 1.789 176.358 174.600 -0.053 0.000 1.032 56 S CA 1.139 59.295 58.200 -0.073 0.000 1.005 56 S CB -0.723 62.453 63.200 -0.039 0.000 0.867 56 S HN 0.572 nan 8.310 nan 0.000 0.449 57 F N 0.917 120.784 119.950 -0.137 0.000 2.126 57 F HA -0.059 4.448 4.527 -0.032 0.000 0.299 57 F C 1.840 177.527 175.800 -0.189 0.000 1.096 57 F CA 1.894 59.808 58.000 -0.144 0.000 1.255 57 F CB -0.546 38.379 39.000 -0.125 0.000 0.997 57 F HN 0.370 nan 8.300 nan 0.000 0.479 58 F N 1.357 121.231 119.950 -0.125 0.000 2.134 58 F HA -0.225 4.290 4.527 -0.020 0.000 0.299 58 F C 2.115 177.786 175.800 -0.214 0.000 1.097 58 F CA 1.811 59.693 58.000 -0.197 0.000 1.264 58 F CB -0.538 38.434 39.000 -0.045 0.000 1.001 58 F HN -0.072 nan 8.300 nan 0.000 0.479 59 N N 0.558 119.274 118.700 0.026 0.000 2.244 59 N HA -0.099 4.628 4.740 -0.021 0.000 0.183 59 N C 2.098 177.505 175.510 -0.172 0.000 1.016 59 N CA 1.167 54.203 53.050 -0.023 0.000 0.866 59 N CB -1.187 37.299 38.487 -0.003 0.000 0.980 59 N HN 0.450 nan 8.380 nan 0.000 0.430 60 G N 1.590 110.224 108.800 -0.278 0.000 2.459 60 G HA2 -0.185 3.762 3.960 -0.021 0.000 0.217 60 G HA3 -0.185 3.762 3.960 -0.021 0.000 0.217 60 G C 1.600 176.266 174.900 -0.391 0.000 1.183 60 G CA 0.441 45.338 45.100 -0.338 0.000 0.776 60 G HN 0.227 nan 8.290 nan 0.000 0.552 61 L N 0.520 121.396 121.223 -0.579 0.000 2.017 61 L HA -0.084 4.243 4.340 -0.021 0.000 0.208 61 L C 3.397 180.036 176.870 -0.386 0.000 1.073 61 L CA 1.259 55.774 54.840 -0.542 0.000 0.745 61 L CB -0.483 41.113 42.059 -0.771 0.000 0.894 61 L HN 0.345 nan 8.230 nan 0.000 0.432 62 A N -0.058 122.526 122.820 -0.393 0.000 2.014 62 A HA -0.029 4.278 4.320 -0.021 0.000 0.218 62 A C 2.286 179.818 177.584 -0.085 0.000 1.163 62 A CA 1.354 53.274 52.037 -0.196 0.000 0.652 62 A CB -0.850 18.107 19.000 -0.072 0.000 0.808 62 A HN 0.449 nan 8.150 nan 0.000 0.449 63 G N -0.820 107.920 108.800 -0.101 0.000 2.572 63 G HA2 0.176 4.123 3.960 -0.021 0.000 0.216 63 G HA3 0.176 4.123 3.960 -0.021 0.000 0.216 63 G C 1.295 176.161 174.900 -0.056 0.000 1.133 63 G CA 0.953 46.019 45.100 -0.057 0.000 0.791 63 G HN 0.622 nan 8.290 nan 0.000 0.538 64 G N 0.560 109.316 108.800 -0.074 0.000 2.534 64 G HA2 0.304 4.251 3.960 -0.021 0.000 0.217 64 G HA3 0.304 4.251 3.960 -0.021 0.000 0.217 64 G C 0.948 175.825 174.900 -0.039 0.000 1.128 64 G CA 0.692 45.761 45.100 -0.053 0.000 0.784 64 G HN 0.655 nan 8.290 nan 0.000 0.542 65 A N 0.455 123.250 122.820 -0.042 0.000 2.498 65 A HA 0.628 4.935 4.320 -0.021 0.000 0.239 65 A C 0.916 178.475 177.584 -0.041 0.000 1.068 65 A CA 0.253 52.263 52.037 -0.045 0.000 0.766 65 A CB 0.174 19.150 19.000 -0.039 0.000 1.003 65 A HN 1.007 nan 8.150 nan 0.000 0.497 66 A N 1.949 124.736 122.820 -0.054 0.000 2.483 66 A HA 0.398 4.706 4.320 -0.021 0.000 0.238 66 A C 1.609 179.169 177.584 -0.040 0.000 1.070 66 A CA 0.378 52.389 52.037 -0.043 0.000 0.770 66 A CB -0.134 18.838 19.000 -0.047 0.000 1.008 66 A HN 1.988 nan 8.150 nan 0.000 0.497 67 S N 1.179 116.864 115.700 -0.024 0.000 2.419 67 S HA -0.173 4.284 4.470 -0.021 0.000 0.233 67 S C 1.718 176.305 174.600 -0.021 0.000 1.016 67 S CA 1.518 59.709 58.200 -0.015 0.000 0.974 67 S CB -0.784 62.411 63.200 -0.008 0.000 0.786 67 S HN 1.586 nan 8.310 nan 0.000 0.492 68 S N 0.067 115.750 115.700 -0.029 0.000 2.603 68 S HA 0.102 4.559 4.470 -0.021 0.000 0.229 68 S C 0.789 175.354 174.600 -0.059 0.000 0.972 68 S CA -0.082 58.098 58.200 -0.033 0.000 0.935 68 S CB -1.484 61.701 63.200 -0.025 0.000 0.769 68 S HN 0.575 nan 8.310 nan 0.000 0.536 69 c N 3.713 122.260 118.600 -0.088 0.000 2.648 69 c HA 0.188 4.745 4.570 -0.021 0.000 0.419 69 c C 2.044 176.074 174.090 -0.100 0.000 1.352 69 c CA -0.337 55.901 56.329 -0.153 0.000 1.816 69 c CB 0.089 42.487 42.510 -0.187 0.000 2.598 69 c HN 0.723 nan 8.230 nan 0.000 0.598 70 E N 2.146 122.277 120.200 -0.115 0.000 2.204 70 E HA -0.098 4.240 4.350 -0.021 0.000 0.194 70 E C 1.986 178.513 176.600 -0.121 0.000 0.989 70 E CA 1.266 57.601 56.400 -0.109 0.000 0.824 70 E CB -0.172 29.451 29.700 -0.127 0.000 0.756 70 E HN 0.872 nan 8.360 nan 0.000 0.477 71 G N 1.550 110.300 108.800 -0.084 0.000 2.509 71 G HA2 -0.249 3.699 3.960 -0.021 0.000 0.218 71 G HA3 -0.249 3.699 3.960 -0.021 0.000 0.218 71 G C 0.792 175.780 174.900 0.148 0.000 1.124 71 G CA 0.066 45.166 45.100 0.000 0.000 0.776 71 G HN 0.107 nan 8.290 nan 0.000 0.547 72 K N 0.748 121.202 120.400 0.090 0.000 2.315 72 K HA 0.435 4.742 4.320 -0.021 0.000 0.291 72 K C 1.159 177.833 176.600 0.123 0.000 1.074 72 K CA 0.601 56.954 56.287 0.110 0.000 0.936 72 K CB 0.031 32.558 32.500 0.045 0.000 1.049 72 K HN 0.270 nan 8.250 nan 0.000 0.471 73 G N 3.692 112.596 108.800 0.173 0.000 2.195 73 G HA2 -0.319 3.628 3.960 -0.021 0.000 0.246 73 G HA3 -0.319 3.628 3.960 -0.021 0.000 0.246 73 G C 0.470 175.474 174.900 0.174 0.000 0.984 73 G CA 0.262 45.455 45.100 0.154 0.000 0.633 73 G HN 0.615 nan 8.290 nan 0.000 0.525 74 F N 0.687 120.645 119.950 0.015 0.000 2.343 74 F HA 0.507 5.021 4.527 -0.022 0.000 0.286 74 F C 0.967 176.793 175.800 0.044 0.000 1.057 74 F CA -0.012 57.947 58.000 -0.067 0.000 1.365 74 F CB 0.318 39.159 39.000 -0.265 0.000 1.114 74 F HN 0.060 nan 8.300 nan 0.000 0.545 75 Y N 2.353 122.851 120.300 0.330 0.000 2.539 75 Y HA 0.336 4.875 4.550 -0.018 0.000 0.352 75 Y C 0.566 176.813 175.900 0.579 0.000 1.004 75 Y CA -0.642 57.725 58.100 0.444 0.000 1.278 75 Y CB -0.264 38.487 38.460 0.485 0.000 1.136 75 Y HN 0.007 nan 8.280 nan 0.000 0.528 76 T N -1.222 113.679 114.554 0.579 0.000 2.916 76 T HA 0.200 4.537 4.350 -0.021 0.000 0.292 76 T C 0.391 174.910 174.700 -0.300 0.000 1.055 76 T CA -0.736 61.504 62.100 0.232 0.000 1.009 76 T CB 1.059 69.982 68.868 0.093 0.000 1.118 76 T HN 0.477 nan 8.240 nan 0.000 0.497 77 Y N 1.978 121.793 120.300 -0.807 0.000 2.242 77 Y HA -0.069 4.468 4.550 -0.022 0.000 0.291 77 Y C 2.194 177.849 175.900 -0.409 0.000 1.137 77 Y CA 1.674 59.171 58.100 -1.005 0.000 1.181 77 Y CB -0.635 37.480 38.460 -0.576 0.000 0.989 77 Y HN 0.706 nan 8.280 nan 0.000 0.527 78 N N 0.203 118.745 118.700 -0.264 0.000 2.069 78 N HA -0.226 4.501 4.740 -0.021 0.000 0.191 78 N C 2.001 177.368 175.510 -0.238 0.000 1.031 78 N CA 1.405 54.310 53.050 -0.242 0.000 0.852 78 N CB -0.427 37.996 38.487 -0.106 0.000 1.018 78 N HN 0.454 nan 8.380 nan 0.000 0.423 79 A N 1.592 124.326 122.820 -0.143 0.000 1.877 79 A HA -0.150 4.158 4.320 -0.021 0.000 0.216 79 A C 2.049 179.558 177.584 -0.126 0.000 1.186 79 A CA 0.997 53.011 52.037 -0.038 0.000 0.620 79 A CB -0.998 18.090 19.000 0.147 0.000 0.822 79 A HN 0.304 nan 8.150 nan 0.000 0.443 80 F N 1.089 120.703 119.950 -0.559 0.000 2.091 80 F HA -0.226 4.290 4.527 -0.020 0.000 0.299 80 F C 1.947 177.479 175.800 -0.447 0.000 1.103 80 F CA 1.632 59.112 58.000 -0.867 0.000 1.228 80 F CB -0.269 38.184 39.000 -0.912 0.000 0.984 80 F HN 0.158 nan 8.300 nan 0.000 0.477 81 I N 0.858 120.912 120.570 -0.861 0.000 2.179 81 I HA -0.253 3.904 4.170 -0.021 0.000 0.242 81 I C 2.802 178.604 176.117 -0.525 0.000 1.088 81 I CA 1.430 62.244 61.300 -0.810 0.000 1.357 81 I CB -2.172 35.395 38.000 -0.722 0.000 1.051 81 I HN 0.270 nan 8.210 nan 0.000 0.409 82 A N 1.123 123.721 122.820 -0.371 0.000 1.873 82 A HA -0.228 4.079 4.320 -0.021 0.000 0.218 82 A C 2.598 180.063 177.584 -0.197 0.000 1.193 82 A CA 2.646 54.546 52.037 -0.228 0.000 0.629 82 A CB -1.011 17.899 19.000 -0.150 0.000 0.826 82 A HN 0.433 nan 8.150 nan 0.000 0.447 83 A N -0.347 122.361 122.820 -0.187 0.000 1.883 83 A HA 0.121 4.428 4.320 -0.021 0.000 0.217 83 A C 2.556 180.034 177.584 -0.177 0.000 1.186 83 A CA 2.429 54.417 52.037 -0.081 0.000 0.624 83 A CB -1.176 17.854 19.000 0.051 0.000 0.822 83 A HN 1.210 nan 8.150 nan 0.000 0.444 84 A N 0.347 122.904 122.820 -0.439 0.000 1.908 84 A HA -0.260 4.047 4.320 -0.021 0.000 0.218 84 A C 1.852 179.376 177.584 -0.101 0.000 1.181 84 A CA 1.862 53.705 52.037 -0.324 0.000 0.627 84 A CB -0.978 17.718 19.000 -0.508 0.000 0.818 84 A HN 0.745 nan 8.150 nan 0.000 0.445 85 N N -0.202 118.395 118.700 -0.172 0.000 2.453 85 N HA 0.057 4.784 4.740 -0.021 0.000 0.183 85 N C 1.506 176.950 175.510 -0.109 0.000 1.041 85 N CA 0.616 53.596 53.050 -0.115 0.000 0.900 85 N CB -0.141 38.264 38.487 -0.138 0.000 0.961 85 N HN 0.522 nan 8.380 nan 0.000 0.443 86 A N -0.098 122.642 122.820 -0.134 0.000 2.208 86 A HA 0.049 4.356 4.320 -0.021 0.000 0.209 86 A C -0.264 176.991 177.584 -0.549 0.000 1.161 86 A CA 0.437 52.308 52.037 -0.277 0.000 0.782 86 A CB 0.007 18.848 19.000 -0.264 0.000 0.816 86 A HN 0.236 nan 8.150 nan 0.000 0.477 87 Y N -0.004 120.260 120.300 -0.060 0.000 2.555 87 Y HA 0.399 4.936 4.550 -0.021 0.000 0.326 87 Y C 0.699 176.594 175.900 -0.009 0.000 0.984 87 Y CA -0.722 57.354 58.100 -0.040 0.000 1.298 87 Y CB 1.116 39.522 38.460 -0.091 0.000 1.094 87 Y HN 0.062 nan 8.280 nan 0.000 0.500 88 S N 2.077 117.803 115.700 0.043 0.000 2.593 88 S HA 0.287 4.744 4.470 -0.021 0.000 0.300 88 S C 1.278 175.914 174.600 0.059 0.000 1.267 88 S CA 1.583 59.807 58.200 0.040 0.000 1.065 88 S CB -0.119 63.090 63.200 0.014 0.000 0.807 88 S HN 1.222 nan 8.310 nan 0.000 0.499 89 G N 4.068 112.909 108.800 0.067 0.000 2.234 89 G HA2 -0.262 3.685 3.960 -0.021 0.000 0.235 89 G HA3 -0.262 3.685 3.960 -0.021 0.000 0.235 89 G C 0.094 175.053 174.900 0.098 0.000 0.997 89 G CA 0.071 45.217 45.100 0.077 0.000 0.623 89 G HN 0.861 nan 8.290 nan 0.000 0.514 90 F N 2.737 122.644 119.950 -0.072 0.000 2.494 90 F HA 0.454 4.970 4.527 -0.018 0.000 0.369 90 F C 1.462 177.257 175.800 -0.009 0.000 1.098 90 F CA 0.563 58.528 58.000 -0.059 0.000 1.154 90 F CB 0.468 39.407 39.000 -0.102 0.000 1.103 90 F HN 1.139 nan 8.300 nan 0.000 0.549 91 G N 3.871 112.349 108.800 -0.537 0.000 2.212 91 G HA2 -0.363 3.584 3.960 -0.021 0.000 0.267 91 G HA3 -0.363 3.584 3.960 -0.021 0.000 0.267 91 G C 0.657 175.471 174.900 -0.142 0.000 1.002 91 G CA 0.867 45.719 45.100 -0.413 0.000 0.729 91 G HN 1.254 nan 8.290 nan 0.000 0.517 92 T N -3.413 111.117 114.554 -0.039 0.000 3.145 92 T HA 0.462 4.800 4.350 -0.021 0.000 0.281 92 T C 0.528 175.256 174.700 0.047 0.000 1.003 92 T CA 0.712 62.816 62.100 0.006 0.000 0.901 92 T CB 0.832 69.707 68.868 0.012 0.000 1.112 92 T HN 0.270 nan 8.240 nan 0.000 0.535 93 T N 2.402 117.008 114.554 0.087 0.000 2.767 93 T HA 0.648 4.985 4.350 -0.021 0.000 0.288 93 T C 0.766 175.501 174.700 0.058 0.000 0.963 93 T CA 0.384 62.546 62.100 0.103 0.000 1.019 93 T CB 0.835 69.821 68.868 0.196 0.000 0.923 93 T HN 0.897 nan 8.240 nan 0.000 0.468 94 G N 3.075 111.899 108.800 0.041 0.000 2.615 94 G HA2 -0.120 3.827 3.960 -0.021 0.000 0.218 94 G HA3 -0.120 3.827 3.960 -0.021 0.000 0.218 94 G C 0.109 175.022 174.900 0.022 0.000 1.339 94 G CA -0.458 44.658 45.100 0.027 0.000 0.884 94 G HN 1.266 nan 8.290 nan 0.000 0.559 95 S N 0.025 115.737 115.700 0.019 0.000 2.617 95 S HA 0.323 4.780 4.470 -0.021 0.000 0.259 95 S C 1.523 176.132 174.600 0.014 0.000 1.301 95 S CA 0.522 58.732 58.200 0.016 0.000 0.984 95 S CB 0.850 64.059 63.200 0.016 0.000 0.954 95 S HN 0.788 nan 8.310 nan 0.000 0.572 96 N N 1.509 120.215 118.700 0.009 0.000 2.104 96 N HA -0.136 4.591 4.740 -0.021 0.000 0.190 96 N C 1.066 176.581 175.510 0.007 0.000 1.024 96 N CA 1.672 54.725 53.050 0.004 0.000 0.853 96 N CB -0.865 37.622 38.487 0.000 0.000 1.008 96 N HN 0.653 nan 8.380 nan 0.000 0.424 97 D N 0.441 120.849 120.400 0.014 0.000 2.178 97 D HA -0.069 4.558 4.640 -0.021 0.000 0.201 97 D C 2.034 178.359 176.300 0.041 0.000 0.980 97 D CA 0.414 54.428 54.000 0.023 0.000 0.842 97 D CB -0.153 40.662 40.800 0.026 0.000 0.948 97 D HN 0.066 nan 8.370 nan 0.000 0.472 98 V N 0.694 120.632 119.914 0.040 0.000 2.453 98 V HA -0.162 3.945 4.120 -0.021 0.000 0.247 98 V C 2.242 178.370 176.094 0.056 0.000 1.048 98 V CA 1.298 63.631 62.300 0.055 0.000 1.049 98 V CB -0.251 31.596 31.823 0.041 0.000 0.672 98 V HN 0.156 nan 8.190 nan 0.000 0.457 99 K N 0.159 120.576 120.400 0.029 0.000 2.057 99 K HA -0.139 4.168 4.320 -0.021 0.000 0.206 99 K C 2.256 178.856 176.600 0.001 0.000 1.050 99 K CA 1.240 57.530 56.287 0.004 0.000 0.935 99 K CB -0.176 32.317 32.500 -0.013 0.000 0.715 99 K HN 0.379 nan 8.250 nan 0.000 0.439 100 K N 0.587 120.992 120.400 0.008 0.000 2.057 100 K HA -0.082 4.225 4.320 -0.021 0.000 0.206 100 K C 2.185 178.818 176.600 0.055 0.000 1.050 100 K CA 1.082 57.368 56.287 -0.002 0.000 0.935 100 K CB -0.004 32.483 32.500 -0.022 0.000 0.715 100 K HN 0.077 nan 8.250 nan 0.000 0.439 101 R N 0.698 121.263 120.500 0.108 0.000 2.115 101 R HA -0.139 4.188 4.340 -0.021 0.000 0.230 101 R C 2.275 178.771 176.300 0.327 0.000 1.111 101 R CA 1.263 57.507 56.100 0.240 0.000 0.976 101 R CB -0.018 30.435 30.300 0.256 0.000 0.870 101 R HN 0.338 nan 8.270 nan 0.000 0.445 102 E N 1.094 121.426 120.200 0.221 0.000 2.072 102 E HA -0.152 4.185 4.350 -0.021 0.000 0.190 102 E C 1.913 178.608 176.600 0.158 0.000 0.982 102 E CA 0.791 57.348 56.400 0.262 0.000 0.803 102 E CB -0.007 29.801 29.700 0.180 0.000 0.755 102 E HN 0.216 nan 8.360 nan 0.000 0.453 103 L N 0.669 121.915 121.223 0.037 0.000 2.046 103 L HA -0.165 4.162 4.340 -0.021 0.000 0.208 103 L C 2.728 179.775 176.870 0.295 0.000 1.077 103 L CA 1.219 56.103 54.840 0.073 0.000 0.747 103 L CB -0.543 41.559 42.059 0.072 0.000 0.896 103 L HN 0.248 nan 8.230 nan 0.000 0.432 104 A N 0.045 123.028 122.820 0.272 0.000 1.877 104 A HA -0.190 4.117 4.320 -0.021 0.000 0.216 104 A C 2.553 180.430 177.584 0.487 0.000 1.186 104 A CA 1.839 54.065 52.037 0.315 0.000 0.620 104 A CB -0.809 18.254 19.000 0.106 0.000 0.822 104 A HN 0.400 nan 8.150 nan 0.000 0.443 105 A N -1.077 122.118 122.820 0.626 0.000 1.883 105 A HA -0.067 4.240 4.320 -0.021 0.000 0.217 105 A C 2.055 179.944 177.584 0.508 0.000 1.186 105 A CA 1.684 54.173 52.037 0.753 0.000 0.624 105 A CB -0.797 18.695 19.000 0.820 0.000 0.822 105 A HN 0.686 nan 8.150 nan 0.000 0.444 106 F N -0.333 119.524 119.950 -0.155 0.000 2.043 106 F HA -0.222 4.290 4.527 -0.025 0.000 0.297 106 F C 2.021 177.668 175.800 -0.256 0.000 1.121 106 F CA 2.132 59.729 58.000 -0.672 0.000 1.199 106 F CB -0.583 37.900 39.000 -0.862 0.000 0.968 106 F HN 0.231 nan 8.300 nan 0.000 0.478 107 F N 0.159 120.131 119.950 0.036 0.000 2.171 107 F HA -0.163 4.349 4.527 -0.026 0.000 0.300 107 F C 2.524 178.249 175.800 -0.124 0.000 1.090 107 F CA 0.999 58.946 58.000 -0.090 0.000 1.293 107 F CB -0.965 38.054 39.000 0.032 0.000 1.013 107 F HN 0.116 nan 8.300 nan 0.000 0.486 108 A N 0.334 123.280 122.820 0.209 0.000 1.877 108 A HA -0.198 4.109 4.320 -0.021 0.000 0.216 108 A C 2.134 179.842 177.584 0.206 0.000 1.186 108 A CA 1.840 53.993 52.037 0.193 0.000 0.620 108 A CB -0.794 18.345 19.000 0.231 0.000 0.822 108 A HN 0.326 nan 8.150 nan 0.000 0.443 109 N N 0.219 119.089 118.700 0.283 0.000 2.069 109 N HA -0.142 4.585 4.740 -0.021 0.000 0.191 109 N C 1.817 177.343 175.510 0.027 0.000 1.031 109 N CA 1.723 54.903 53.050 0.216 0.000 0.852 109 N CB -0.585 38.079 38.487 0.294 0.000 1.018 109 N HN 0.248 nan 8.380 nan 0.000 0.423 110 V N 2.079 121.869 119.914 -0.207 0.000 2.287 110 V HA -0.233 3.875 4.120 -0.021 0.000 0.248 110 V C 2.511 178.454 176.094 -0.251 0.000 1.053 110 V CA 1.335 63.452 62.300 -0.305 0.000 1.027 110 V CB -0.366 31.156 31.823 -0.501 0.000 0.646 110 V HN 0.280 nan 8.190 nan 0.000 0.447 111 M N -0.654 118.756 119.600 -0.316 0.000 2.117 111 M HA -0.186 4.281 4.480 -0.021 0.000 0.262 111 M C 2.227 178.302 176.300 -0.376 0.000 1.065 111 M CA 2.209 57.177 55.300 -0.554 0.000 1.114 111 M CB -1.484 30.380 32.600 -1.227 0.000 1.361 111 M HN 0.579 nan 8.290 nan 0.000 0.408 112 H N 0.850 119.788 119.070 -0.221 0.000 2.290 112 H HA -0.130 4.413 4.556 -0.021 0.000 0.298 112 H C 1.677 177.047 175.328 0.070 0.000 1.087 112 H CA 2.342 58.457 56.048 0.111 0.000 1.291 112 H CB 0.023 29.910 29.762 0.208 0.000 1.369 112 H HN 0.475 nan 8.280 nan 0.000 0.492 113 E N -0.891 119.280 120.200 -0.049 0.000 2.358 113 E HA -0.053 4.284 4.350 -0.021 0.000 0.195 113 E C 1.295 177.858 176.600 -0.062 0.000 1.010 113 E CA 1.172 57.522 56.400 -0.083 0.000 0.856 113 E CB 0.228 29.929 29.700 0.001 0.000 0.795 113 E HN 0.685 nan 8.360 nan 0.000 0.504 114 T N -3.032 111.490 114.554 -0.052 0.000 3.092 114 T HA 0.296 4.633 4.350 -0.021 0.000 0.258 114 T C 1.331 176.132 174.700 0.169 0.000 1.031 114 T CA 0.161 62.298 62.100 0.062 0.000 0.925 114 T CB 0.661 69.470 68.868 -0.100 0.000 1.036 114 T HN 0.157 nan 8.240 nan 0.000 0.544 115 G N 1.114 109.982 108.800 0.114 0.000 2.273 115 G HA2 0.177 4.124 3.960 -0.021 0.000 0.280 115 G HA3 0.177 4.124 3.960 -0.021 0.000 0.280 115 G C 0.903 175.845 174.900 0.070 0.000 1.047 115 G CA 0.105 45.300 45.100 0.159 0.000 0.869 115 G HN 1.853 nan 8.290 nan 0.000 0.502 116 G N -1.140 107.652 108.800 -0.014 0.000 2.255 116 G HA2 0.033 3.980 3.960 -0.021 0.000 0.239 116 G HA3 0.033 3.980 3.960 -0.021 0.000 0.239 116 G C 0.701 175.536 174.900 -0.108 0.000 1.083 116 G CA 0.178 45.237 45.100 -0.069 0.000 0.826 116 G HN 1.904 nan 8.290 nan 0.000 0.493 117 L N -2.825 118.311 121.223 -0.146 0.000 3.717 117 L HA -0.277 4.050 4.340 -0.021 0.000 0.411 117 L C 2.068 178.995 176.870 0.096 0.000 1.233 117 L CA 0.847 55.632 54.840 -0.093 0.000 0.917 117 L CB -2.086 39.913 42.059 -0.100 0.000 1.902 117 L HN 0.714 nan 8.230 nan 0.000 0.894 118 c N -1.007 117.576 118.600 -0.027 0.000 2.513 118 c HA 0.148 4.706 4.570 -0.021 0.000 0.292 118 c C 1.223 175.132 174.090 -0.302 0.000 1.359 118 c CA 0.240 56.425 56.329 -0.240 0.000 1.778 118 c CB 0.004 42.197 42.510 -0.529 0.000 2.180 118 c HN 0.400 nan 8.230 nan 0.000 0.509 119 Y N 0.484 120.877 120.300 0.154 0.000 2.341 119 Y HA 0.467 5.004 4.550 -0.022 0.000 0.337 119 Y C 0.934 176.931 175.900 0.163 0.000 1.014 119 Y CA -0.583 57.573 58.100 0.093 0.000 1.111 119 Y CB 1.000 39.476 38.460 0.027 0.000 1.194 119 Y HN 0.097 nan 8.280 nan 0.000 0.462 120 I N 1.022 121.674 120.570 0.136 0.000 2.628 120 I HA -0.041 4.116 4.170 -0.021 0.000 0.255 120 I C 0.183 176.332 176.117 0.053 0.000 1.119 120 I CA 0.533 61.815 61.300 -0.029 0.000 1.448 120 I CB 0.059 37.775 38.000 -0.474 0.000 1.133 120 I HN 0.553 nan 8.210 nan 0.000 0.438 121 N N 2.071 120.807 118.700 0.059 0.000 2.399 121 N HA 0.128 4.855 4.740 -0.021 0.000 0.295 121 N C -0.487 175.015 175.510 -0.014 0.000 1.048 121 N CA -0.297 52.794 53.050 0.069 0.000 0.886 121 N CB 1.554 40.060 38.487 0.032 0.000 1.185 121 N HN 0.157 nan 8.380 nan 0.000 0.487 122 E N 1.641 121.831 120.200 -0.016 0.000 2.653 122 E HA -0.124 4.213 4.350 -0.021 0.000 0.264 122 E C -0.504 175.949 176.600 -0.244 0.000 0.949 122 E CA 0.461 56.780 56.400 -0.135 0.000 0.953 122 E CB 0.613 30.254 29.700 -0.099 0.000 0.925 122 E HN 0.227 nan 8.360 nan 0.000 0.475 123 K N 3.515 123.757 120.400 -0.263 0.000 2.249 123 K HA 0.069 4.376 4.320 -0.021 0.000 0.280 123 K C -0.342 176.148 176.600 -0.184 0.000 1.033 123 K CA -0.446 55.691 56.287 -0.249 0.000 0.946 123 K CB 0.535 32.855 32.500 -0.301 0.000 1.005 123 K HN 0.579 nan 8.250 nan 0.000 0.469 124 N N 2.520 121.118 118.700 -0.170 0.000 2.678 124 N HA -0.133 4.594 4.740 -0.021 0.000 0.268 124 N C -2.477 172.967 175.510 -0.110 0.000 1.010 124 N CA 0.402 53.374 53.050 -0.129 0.000 0.784 124 N CB -1.160 37.271 38.487 -0.093 0.000 0.905 124 N HN 0.483 nan 8.380 nan 0.000 0.552 125 P HA 0.051 nan 4.420 nan 0.000 0.264 125 P C -1.424 175.858 177.300 -0.031 0.000 1.193 125 P CA -0.804 62.285 63.100 -0.019 0.000 0.763 125 P CB 0.488 32.184 31.700 -0.006 0.000 0.810 126 P HA 0.075 nan 4.420 nan 0.000 0.236 126 P C 0.495 177.712 177.300 -0.138 0.000 1.177 126 P CA 0.796 63.845 63.100 -0.085 0.000 0.773 126 P CB 0.241 31.893 31.700 -0.080 0.000 0.878 127 I N -4.681 115.756 120.570 -0.222 0.000 3.263 127 I HA 0.418 4.575 4.170 -0.021 0.000 0.314 127 I C 0.332 176.318 176.117 -0.217 0.000 1.269 127 I CA -1.187 59.942 61.300 -0.286 0.000 0.942 127 I CB 1.270 38.982 38.000 -0.481 0.000 1.305 127 I HN -0.393 nan 8.210 nan 0.000 0.474 128 N N 0.570 119.181 118.700 -0.149 0.000 2.412 128 N HA -0.029 4.698 4.740 -0.021 0.000 0.184 128 N C -0.006 175.531 175.510 0.046 0.000 1.101 128 N CA 0.129 53.161 53.050 -0.030 0.000 0.881 128 N CB -0.491 37.981 38.487 -0.026 0.000 0.969 128 N HN 0.791 nan 8.380 nan 0.000 0.459 129 Y N -1.263 118.872 120.300 -0.276 0.000 3.234 129 Y HA -0.283 4.254 4.550 -0.021 0.000 0.207 129 Y C 0.093 175.971 175.900 -0.038 0.000 1.316 129 Y CA 0.219 57.896 58.100 -0.704 0.000 1.309 129 Y CB -2.269 35.617 38.460 -0.957 0.000 1.408 129 Y HN 0.406 nan 8.280 nan 0.000 0.544 130 c N 2.231 121.010 118.600 0.298 0.000 2.239 130 c HA 0.564 5.121 4.570 -0.021 0.000 0.325 130 c C 0.268 174.666 174.090 0.514 0.000 1.231 130 c CA -0.352 56.233 56.329 0.428 0.000 1.652 130 c CB 0.429 43.127 42.510 0.314 0.000 2.284 130 c HN 0.530 nan 8.230 nan 0.000 0.499 131 Q N 5.070 125.224 119.800 0.590 0.000 2.347 131 Q HA 0.337 4.664 4.340 -0.021 0.000 0.262 131 Q C -0.137 176.029 176.000 0.277 0.000 0.980 131 Q CA -0.045 56.001 55.803 0.405 0.000 0.867 131 Q CB 1.252 30.177 28.738 0.311 0.000 1.242 131 Q HN 0.817 nan 8.270 nan 0.000 0.453 132 S N 2.754 118.570 115.700 0.193 0.000 2.575 132 S HA 0.133 4.590 4.470 -0.021 0.000 0.295 132 S C -0.707 173.965 174.600 0.121 0.000 1.267 132 S CA 0.431 58.716 58.200 0.143 0.000 1.074 132 S CB 0.155 63.417 63.200 0.103 0.000 0.829 132 S HN 0.645 nan 8.310 nan 0.000 0.497 133 S N 2.548 118.321 115.700 0.121 0.000 2.533 133 S HA 0.431 4.889 4.470 -0.021 0.000 0.271 133 S C 0.687 175.325 174.600 0.062 0.000 1.143 133 S CA -0.164 58.100 58.200 0.107 0.000 0.891 133 S CB 1.287 64.605 63.200 0.195 0.000 1.105 133 S HN 0.776 nan 8.310 nan 0.000 0.468 134 S N 2.557 118.263 115.700 0.011 0.000 2.470 134 S HA 0.016 4.473 4.470 -0.021 0.000 0.225 134 S C 1.359 175.896 174.600 -0.105 0.000 1.006 134 S CA 1.078 59.259 58.200 -0.032 0.000 0.934 134 S CB -0.489 62.685 63.200 -0.042 0.000 0.778 134 S HN 0.707 nan 8.310 nan 0.000 0.517 135 T N 0.057 114.507 114.554 -0.173 0.000 2.976 135 T HA 0.122 4.459 4.350 -0.021 0.000 0.257 135 T C -0.174 174.176 174.700 -0.584 0.000 1.051 135 T CA 0.436 62.247 62.100 -0.482 0.000 1.141 135 T CB -0.202 68.266 68.868 -0.667 0.000 0.881 135 T HN 0.630 nan 8.240 nan 0.000 0.461 136 W N 3.096 124.417 121.300 0.035 0.000 1.890 136 W HA 0.334 4.982 4.660 -0.020 0.000 0.293 136 W C -2.806 173.722 176.519 0.016 0.000 0.895 136 W CA -2.334 55.028 57.345 0.028 0.000 1.968 136 W CB 0.762 30.262 29.460 0.066 0.000 2.198 136 W HN -0.067 nan 8.180 nan 0.000 0.401 137 P HA 0.045 nan 4.420 nan 0.000 0.271 137 P C 0.287 177.674 177.300 0.145 0.000 1.216 137 P CA 0.119 63.303 63.100 0.140 0.000 0.771 137 P CB 0.971 32.726 31.700 0.093 0.000 0.864 138 c N 2.535 121.228 118.600 0.155 0.000 2.662 138 c HA 0.171 4.729 4.570 -0.021 0.000 0.420 138 c C 1.231 175.455 174.090 0.222 0.000 1.314 138 c CA 0.201 56.665 56.329 0.226 0.000 1.963 138 c CB -0.757 41.919 42.510 0.277 0.000 2.686 138 c HN 0.517 nan 8.230 nan 0.000 0.609 139 T N 2.555 117.283 114.554 0.289 0.000 2.743 139 T HA 0.177 4.514 4.350 -0.021 0.000 0.293 139 T C 0.284 175.048 174.700 0.106 0.000 0.945 139 T CA 0.137 62.337 62.100 0.167 0.000 1.030 139 T CB 0.951 69.908 68.868 0.149 0.000 0.912 139 T HN 0.810 nan 8.240 nan 0.000 0.483 140 S N 2.503 118.246 115.700 0.072 0.000 2.546 140 S HA 0.367 4.825 4.470 -0.021 0.000 0.290 140 S C 1.596 176.200 174.600 0.007 0.000 1.290 140 S CA 0.962 59.188 58.200 0.043 0.000 1.069 140 S CB -0.384 62.838 63.200 0.037 0.000 0.846 140 S HN 1.188 nan 8.310 nan 0.000 0.495 141 G N 3.983 112.774 108.800 -0.014 0.000 2.195 141 G HA2 -0.176 3.771 3.960 -0.021 0.000 0.246 141 G HA3 -0.176 3.771 3.960 -0.021 0.000 0.246 141 G C -0.041 174.798 174.900 -0.102 0.000 0.984 141 G CA 0.143 45.217 45.100 -0.044 0.000 0.633 141 G HN 0.653 nan 8.290 nan 0.000 0.525 142 K N 0.626 120.930 120.400 -0.161 0.000 2.123 142 K HA 0.709 5.016 4.320 -0.021 0.000 0.259 142 K C -0.297 175.987 176.600 -0.527 0.000 0.960 142 K CA -0.314 55.758 56.287 -0.359 0.000 0.872 142 K CB 1.721 33.943 32.500 -0.464 0.000 1.079 142 K HN 0.213 nan 8.250 nan 0.000 0.440 143 S N 1.420 116.754 115.700 -0.609 0.000 2.472 143 S HA 0.438 4.895 4.470 -0.021 0.000 0.303 143 S C -0.781 173.250 174.600 -0.950 0.000 1.099 143 S CA -0.560 57.318 58.200 -0.537 0.000 1.077 143 S CB 0.304 63.429 63.200 -0.125 0.000 1.031 143 S HN 0.449 nan 8.310 nan 0.000 0.487 144 Y N 4.490 124.589 120.300 -0.336 0.000 2.801 144 Y HA 0.254 4.790 4.550 -0.022 0.000 0.318 144 Y C 1.228 176.867 175.900 -0.434 0.000 1.073 144 Y CA -0.848 56.905 58.100 -0.579 0.000 1.360 144 Y CB -0.480 37.736 38.460 -0.405 0.000 1.220 144 Y HN 0.721 nan 8.280 nan 0.000 0.536 145 H N -1.295 117.618 119.070 -0.262 0.000 2.671 145 H HA 0.341 4.884 4.556 -0.022 0.000 0.372 145 H C 0.641 175.796 175.328 -0.289 0.000 1.227 145 H CA -0.202 55.581 56.048 -0.442 0.000 1.426 145 H CB 1.046 30.717 29.762 -0.152 0.000 1.480 145 H HN 0.411 nan 8.280 nan 0.000 0.611 146 G N 1.367 110.078 108.800 -0.148 0.000 2.340 146 G HA2 0.294 4.241 3.960 -0.021 0.000 0.245 146 G HA3 0.294 4.241 3.960 -0.021 0.000 0.245 146 G C -0.326 174.621 174.900 0.078 0.000 1.294 146 G CA -0.552 44.499 45.100 -0.081 0.000 0.896 146 G HN 0.676 nan 8.290 nan 0.000 0.522 147 R N 1.145 121.664 120.500 0.032 0.000 2.651 147 R HA 0.659 4.986 4.340 -0.021 0.000 0.278 147 R C 0.256 176.579 176.300 0.038 0.000 1.010 147 R CA 0.083 56.215 56.100 0.054 0.000 0.896 147 R CB 2.190 32.529 30.300 0.065 0.000 1.211 147 R HN 1.323 nan 8.270 nan 0.000 0.456 148 G N 2.458 111.327 108.800 0.115 0.000 2.728 148 G HA2 -0.191 3.757 3.960 -0.021 0.000 0.294 148 G HA3 -0.191 3.757 3.960 -0.021 0.000 0.294 148 G C -2.191 172.773 174.900 0.105 0.000 1.342 148 G CA -0.897 44.319 45.100 0.194 0.000 0.866 148 G HN 0.435 nan 8.290 nan 0.000 0.534 149 P HA 0.034 nan 4.420 nan 0.000 0.218 149 P C 1.534 178.695 177.300 -0.232 0.000 1.148 149 P CA 1.287 64.165 63.100 -0.371 0.000 0.822 149 P CB 0.053 31.408 31.700 -0.574 0.000 0.784 150 L N -1.730 119.409 121.223 -0.140 0.000 3.014 150 L HA 0.217 4.545 4.340 -0.021 0.000 0.263 150 L C -0.025 176.741 176.870 -0.173 0.000 1.207 150 L CA -0.215 54.543 54.840 -0.137 0.000 1.017 150 L CB -0.117 41.893 42.059 -0.081 0.000 1.360 150 L HN -0.143 nan 8.230 nan 0.000 0.560 151 Q N 0.999 120.729 119.800 -0.117 0.000 2.452 151 Q HA -0.205 4.122 4.340 -0.021 0.000 0.318 151 Q C -0.088 175.802 176.000 -0.183 0.000 1.386 151 Q CA 0.473 56.208 55.803 -0.113 0.000 0.872 151 Q CB -1.497 27.184 28.738 -0.095 0.000 1.151 151 Q HN 0.342 nan 8.270 nan 0.000 0.417 152 L N 0.709 121.807 121.223 -0.209 0.000 2.667 152 L HA -0.039 4.288 4.340 -0.021 0.000 0.278 152 L C -0.011 176.736 176.870 -0.205 0.000 1.217 152 L CA 1.262 55.925 54.840 -0.295 0.000 0.935 152 L CB 0.475 42.266 42.059 -0.446 0.000 1.193 152 L HN 0.272 nan 8.230 nan 0.000 0.493 153 S N 3.710 119.339 115.700 -0.119 0.000 2.549 153 S HA 0.750 5.207 4.470 -0.021 0.000 0.280 153 S C -1.822 172.823 174.600 0.075 0.000 1.109 153 S CA -0.451 57.680 58.200 -0.115 0.000 0.905 153 S CB 1.051 64.032 63.200 -0.366 0.000 1.081 153 S HN 0.670 nan 8.310 nan 0.000 0.477 154 W N 2.105 123.425 121.300 0.032 0.000 3.078 154 W HA -0.223 4.424 4.660 -0.022 0.000 0.463 154 W C 0.970 177.261 176.519 -0.380 0.000 1.858 154 W CA 0.003 57.224 57.345 -0.207 0.000 0.459 154 W CB -0.876 28.096 29.460 -0.812 0.000 2.859 154 W HN 0.911 nan 8.180 nan 0.000 0.416 155 N N 1.581 120.072 118.700 -0.349 0.000 2.060 155 N HA -0.336 4.391 4.740 -0.021 0.000 0.195 155 N C 1.492 176.766 175.510 -0.393 0.000 1.028 155 N CA 2.832 55.368 53.050 -0.856 0.000 0.861 155 N CB -1.067 36.986 38.487 -0.724 0.000 1.029 155 N HN 0.810 nan 8.380 nan 0.000 0.428 156 Y N 0.382 120.615 120.300 -0.111 0.000 2.207 156 Y HA -0.004 4.533 4.550 -0.022 0.000 0.287 156 Y C 1.855 177.448 175.900 -0.511 0.000 1.156 156 Y CA 1.266 59.149 58.100 -0.362 0.000 1.182 156 Y CB -1.305 37.128 38.460 -0.044 0.000 0.979 156 Y HN 0.055 nan 8.280 nan 0.000 0.521 157 N N -1.052 117.460 118.700 -0.313 0.000 2.207 157 N HA -0.106 4.621 4.740 -0.021 0.000 0.182 157 N C 1.332 176.695 175.510 -0.245 0.000 1.020 157 N CA 0.972 53.972 53.050 -0.082 0.000 0.858 157 N CB -0.361 38.149 38.487 0.039 0.000 0.991 157 N HN 0.231 nan 8.380 nan 0.000 0.427 158 Y N 1.078 121.178 120.300 -0.333 0.000 2.224 158 Y HA -0.075 4.463 4.550 -0.020 0.000 0.289 158 Y C 2.526 178.122 175.900 -0.507 0.000 1.146 158 Y CA 1.320 59.239 58.100 -0.301 0.000 1.182 158 Y CB -0.742 37.645 38.460 -0.121 0.000 0.983 158 Y HN 0.076 nan 8.280 nan 0.000 0.524 159 G N -0.461 108.041 108.800 -0.497 0.000 2.480 159 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.216 159 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.216 159 G C 1.941 176.256 174.900 -0.975 0.000 1.200 159 G CA 1.168 45.845 45.100 -0.706 0.000 0.782 159 G HN 0.467 nan 8.290 nan 0.000 0.554 160 A N 1.117 123.188 122.820 -1.249 0.000 1.902 160 A HA 0.228 4.535 4.320 -0.021 0.000 0.217 160 A C 2.838 180.019 177.584 -0.673 0.000 1.181 160 A CA 2.438 54.113 52.037 -0.604 0.000 0.623 160 A CB -0.876 18.057 19.000 -0.111 0.000 0.818 160 A HN 0.873 nan 8.150 nan 0.000 0.443 161 A N -0.439 121.670 122.820 -1.185 0.000 1.883 161 A HA 0.074 4.382 4.320 -0.021 0.000 0.217 161 A C 2.463 179.504 177.584 -0.905 0.000 1.186 161 A CA 2.082 53.154 52.037 -1.608 0.000 0.624 161 A CB -1.505 16.780 19.000 -1.192 0.000 0.822 161 A HN 0.788 nan 8.150 nan 0.000 0.444 162 G N -0.545 107.699 108.800 -0.927 0.000 2.440 162 G HA2 -0.287 3.660 3.960 -0.021 0.000 0.218 162 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.218 162 G C 1.647 176.212 174.900 -0.557 0.000 1.154 162 G CA 1.295 45.636 45.100 -1.266 0.000 0.767 162 G HN 0.604 nan 8.290 nan 0.000 0.552 163 K N 0.328 120.518 120.400 -0.350 0.000 2.057 163 K HA -0.081 4.226 4.320 -0.021 0.000 0.207 163 K C 2.682 179.239 176.600 -0.071 0.000 1.049 163 K CA 1.546 57.766 56.287 -0.112 0.000 0.931 163 K CB -0.301 32.233 32.500 0.057 0.000 0.714 163 K HN 0.278 nan 8.250 nan 0.000 0.440 164 S N 0.209 115.831 115.700 -0.131 0.000 2.368 164 S HA -0.060 4.397 4.470 -0.021 0.000 0.224 164 S C 1.820 176.440 174.600 0.032 0.000 1.029 164 S CA 1.140 59.344 58.200 0.006 0.000 0.988 164 S CB -0.121 63.112 63.200 0.055 0.000 0.838 164 S HN 0.357 nan 8.310 nan 0.000 0.462 165 I N -0.178 120.387 120.570 -0.008 0.000 2.867 165 I HA 0.244 4.402 4.170 -0.021 0.000 0.265 165 I C 1.510 177.720 176.117 0.154 0.000 1.162 165 I CA 0.662 62.043 61.300 0.134 0.000 1.471 165 I CB 0.100 38.261 38.000 0.269 0.000 1.123 165 I HN 0.524 nan 8.210 nan 0.000 0.440 166 G N 1.669 110.543 108.800 0.122 0.000 2.245 166 G HA2 -0.166 3.782 3.960 -0.021 0.000 0.130 166 G HA3 -0.166 3.782 3.960 -0.021 0.000 0.130 166 G C -0.184 174.847 174.900 0.217 0.000 1.040 166 G CA -0.236 44.936 45.100 0.120 0.000 0.713 166 G HN 0.345 nan 8.290 nan 0.000 0.488 167 F N -1.548 118.398 119.950 -0.007 0.000 2.643 167 F HA 0.794 5.308 4.527 -0.022 0.000 0.314 167 F C -0.665 175.149 175.800 0.023 0.000 1.096 167 F CA -1.825 56.182 58.000 0.012 0.000 0.953 167 F CB 1.351 40.360 39.000 0.016 0.000 1.345 167 F HN -0.053 nan 8.300 nan 0.000 0.468 168 D N 1.409 121.810 120.400 0.002 0.000 2.402 168 D HA 0.215 4.843 4.640 -0.021 0.000 0.235 168 D C 1.190 177.430 176.300 -0.101 0.000 1.226 168 D CA 0.419 54.376 54.000 -0.071 0.000 0.918 168 D CB 1.294 42.126 40.800 0.054 0.000 1.043 168 D HN 0.853 nan 8.370 nan 0.000 0.506 169 G N 3.305 111.870 108.800 -0.391 0.000 2.422 169 G HA2 -0.187 3.760 3.960 -0.021 0.000 0.218 169 G HA3 -0.187 3.760 3.960 -0.021 0.000 0.218 169 G C 1.623 176.610 174.900 0.145 0.000 1.146 169 G CA 0.319 45.307 45.100 -0.186 0.000 0.769 169 G HN 0.536 nan 8.290 nan 0.000 0.547 170 L N 0.132 121.411 121.223 0.094 0.000 2.109 170 L HA 0.044 4.371 4.340 -0.021 0.000 0.207 170 L C 2.369 179.378 176.870 0.231 0.000 1.086 170 L CA 0.794 55.745 54.840 0.185 0.000 0.760 170 L CB -0.241 41.902 42.059 0.139 0.000 0.910 170 L HN 0.140 nan 8.230 nan 0.000 0.437 171 N N -0.399 118.387 118.700 0.144 0.000 2.388 171 N HA 0.011 4.738 4.740 -0.021 0.000 0.176 171 N C 0.153 175.717 175.510 0.090 0.000 1.062 171 N CA 0.467 53.580 53.050 0.106 0.000 0.895 171 N CB 0.329 38.865 38.487 0.082 0.000 1.018 171 N HN 0.299 nan 8.380 nan 0.000 0.456 172 N N 0.909 119.694 118.700 0.141 0.000 2.642 172 N HA 0.170 4.897 4.740 -0.021 0.000 0.308 172 N C -2.064 173.585 175.510 0.232 0.000 1.914 172 N CA -0.914 52.227 53.050 0.153 0.000 0.893 172 N CB 1.472 40.075 38.487 0.194 0.000 1.322 172 N HN 0.140 nan 8.380 nan 0.000 0.490 173 P HA -0.160 nan 4.420 nan 0.000 0.220 173 P C 1.155 178.526 177.300 0.118 0.000 1.148 173 P CA 1.250 64.436 63.100 0.143 0.000 0.803 173 P CB 0.411 31.848 31.700 -0.438 0.000 0.782 174 E N 1.295 121.491 120.200 -0.007 0.000 2.333 174 E HA -0.172 4.165 4.350 -0.021 0.000 0.198 174 E C 1.572 178.169 176.600 -0.005 0.000 1.007 174 E CA 0.863 57.245 56.400 -0.031 0.000 0.845 174 E CB -0.762 28.902 29.700 -0.059 0.000 0.766 174 E HN 0.257 nan 8.360 nan 0.000 0.507 175 K N 0.798 121.203 120.400 0.008 0.000 2.211 175 K HA -0.074 4.233 4.320 -0.021 0.000 0.204 175 K C 2.124 178.630 176.600 -0.156 0.000 1.047 175 K CA 1.318 57.548 56.287 -0.095 0.000 0.935 175 K CB -0.112 32.269 32.500 -0.198 0.000 0.728 175 K HN 0.082 nan 8.250 nan 0.000 0.452 176 V N 0.087 119.940 119.914 -0.102 0.000 2.759 176 V HA -0.131 3.976 4.120 -0.021 0.000 0.256 176 V C 2.115 178.238 176.094 0.048 0.000 1.080 176 V CA 1.979 64.251 62.300 -0.047 0.000 1.101 176 V CB -0.409 31.436 31.823 0.037 0.000 0.698 176 V HN 0.411 nan 8.190 nan 0.000 0.477 177 G N -1.413 107.381 108.800 -0.010 0.000 3.088 177 G HA2 0.029 3.977 3.960 -0.021 0.000 0.217 177 G HA3 0.029 3.977 3.960 -0.021 0.000 0.217 177 G C 1.274 176.058 174.900 -0.192 0.000 1.159 177 G CA 0.104 45.113 45.100 -0.151 0.000 0.760 177 G HN 0.540 nan 8.290 nan 0.000 0.550 178 Q N -0.832 118.994 119.800 0.044 0.000 2.369 178 Q HA 0.127 4.454 4.340 -0.021 0.000 0.254 178 Q C -0.271 175.903 176.000 0.290 0.000 0.858 178 Q CA -0.089 55.787 55.803 0.122 0.000 0.961 178 Q CB 1.062 29.819 28.738 0.032 0.000 1.119 178 Q HN 0.228 nan 8.270 nan 0.000 0.538 179 D N 0.022 120.536 120.400 0.190 0.000 2.414 179 D HA 0.182 4.809 4.640 -0.021 0.000 0.232 179 D C 0.177 176.439 176.300 -0.063 0.000 1.070 179 D CA -0.088 53.939 54.000 0.046 0.000 0.839 179 D CB 1.685 42.458 40.800 -0.045 0.000 1.079 179 D HN -0.090 nan 8.370 nan 0.000 0.521 180 S N 2.055 117.548 115.700 -0.345 0.000 2.372 180 S HA -0.173 4.284 4.470 -0.021 0.000 0.227 180 S C 1.836 176.361 174.600 -0.125 0.000 1.044 180 S CA 1.611 59.452 58.200 -0.599 0.000 1.050 180 S CB -0.029 62.874 63.200 -0.494 0.000 0.901 180 S HN 0.611 nan 8.310 nan 0.000 0.447 181 T N 2.328 116.848 114.554 -0.056 0.000 2.777 181 T HA 0.080 4.417 4.350 -0.021 0.000 0.266 181 T C 1.774 176.499 174.700 0.042 0.000 1.040 181 T CA 0.983 63.099 62.100 0.027 0.000 1.141 181 T CB -0.378 68.480 68.868 -0.016 0.000 0.868 181 T HN 0.285 nan 8.240 nan 0.000 0.444 182 I N 0.777 121.321 120.570 -0.043 0.000 2.163 182 I HA -0.208 3.949 4.170 -0.021 0.000 0.243 182 I C 2.807 178.891 176.117 -0.054 0.000 1.085 182 I CA 0.935 62.164 61.300 -0.118 0.000 1.347 182 I CB -0.481 37.307 38.000 -0.354 0.000 1.044 182 I HN 0.222 nan 8.210 nan 0.000 0.408 183 S N 0.581 116.278 115.700 -0.006 0.000 2.369 183 S HA -0.244 4.213 4.470 -0.021 0.000 0.225 183 S C 1.968 176.623 174.600 0.091 0.000 1.043 183 S CA 1.888 60.129 58.200 0.070 0.000 1.074 183 S CB -0.390 62.920 63.200 0.183 0.000 0.962 183 S HN 0.286 nan 8.310 nan 0.000 0.433 184 F N 1.713 121.773 119.950 0.183 0.000 2.126 184 F HA -0.046 4.467 4.527 -0.023 0.000 0.299 184 F C 2.353 178.257 175.800 0.173 0.000 1.096 184 F CA 1.393 59.534 58.000 0.235 0.000 1.255 184 F CB -0.392 38.776 39.000 0.279 0.000 0.997 184 F HN 0.185 nan 8.300 nan 0.000 0.479 185 K N -0.417 120.160 120.400 0.296 0.000 2.113 185 K HA -0.213 4.094 4.320 -0.021 0.000 0.208 185 K C 2.128 178.875 176.600 0.245 0.000 1.047 185 K CA 2.022 58.469 56.287 0.268 0.000 0.928 185 K CB -0.729 31.925 32.500 0.258 0.000 0.716 185 K HN 0.430 nan 8.250 nan 0.000 0.446 186 T N -0.860 113.814 114.554 0.200 0.000 2.759 186 T HA -0.126 4.211 4.350 -0.021 0.000 0.269 186 T C 2.053 176.952 174.700 0.332 0.000 1.042 186 T CA 1.223 63.456 62.100 0.222 0.000 1.140 186 T CB -0.215 68.693 68.868 0.066 0.000 0.864 186 T HN 0.198 nan 8.240 nan 0.000 0.455 187 A N 0.993 123.986 122.820 0.288 0.000 1.874 187 A HA 0.221 4.529 4.320 -0.021 0.000 0.214 187 A C 2.650 180.503 177.584 0.448 0.000 1.189 187 A CA 1.242 53.504 52.037 0.376 0.000 0.615 187 A CB -0.885 18.322 19.000 0.345 0.000 0.830 187 A HN 0.403 nan 8.150 nan 0.000 0.443 188 V N -1.684 118.338 119.914 0.181 0.000 2.343 188 V HA -0.271 3.836 4.120 -0.021 0.000 0.247 188 V C 2.214 178.046 176.094 -0.436 0.000 1.051 188 V CA 1.894 63.985 62.300 -0.350 0.000 1.036 188 V CB -1.100 30.317 31.823 -0.676 0.000 0.654 188 V HN 0.856 nan 8.190 nan 0.000 0.451 189 W N 0.589 121.478 121.300 -0.685 0.000 2.318 189 W HA -0.301 4.347 4.660 -0.021 0.000 0.313 189 W C 2.344 178.735 176.519 -0.214 0.000 1.221 189 W CA 2.067 58.987 57.345 -0.709 0.000 1.266 189 W CB -0.557 28.698 29.460 -0.341 0.000 1.150 189 W HN 0.313 nan 8.180 nan 0.000 0.496 190 F N 0.147 120.032 119.950 -0.108 0.000 2.102 190 F HA -0.223 4.290 4.527 -0.023 0.000 0.298 190 F C 2.341 178.012 175.800 -0.216 0.000 1.105 190 F CA 2.514 60.335 58.000 -0.298 0.000 1.239 190 F CB -1.109 37.927 39.000 0.061 0.000 0.991 190 F HN 0.088 nan 8.300 nan 0.000 0.474 191 W N 0.724 121.929 121.300 -0.160 0.000 2.318 191 W HA -0.272 4.372 4.660 -0.026 0.000 0.313 191 W C 1.891 178.275 176.519 -0.225 0.000 1.221 191 W CA 1.902 59.190 57.345 -0.095 0.000 1.266 191 W CB -0.320 29.256 29.460 0.193 0.000 1.150 191 W HN 0.107 nan 8.180 nan 0.000 0.496 192 M N -0.167 119.350 119.600 -0.138 0.000 2.447 192 M HA -0.030 4.437 4.480 -0.021 0.000 0.266 192 M C 1.541 177.667 176.300 -0.290 0.000 1.120 192 M CA 1.420 56.616 55.300 -0.174 0.000 1.166 192 M CB -0.786 31.722 32.600 -0.153 0.000 1.349 192 M HN -0.118 nan 8.290 nan 0.000 0.463 193 K N -1.371 118.717 120.400 -0.521 0.000 2.450 193 K HA 0.236 4.543 4.320 -0.021 0.000 0.206 193 K C 0.789 176.961 176.600 -0.712 0.000 1.148 193 K CA 0.148 56.114 56.287 -0.535 0.000 1.014 193 K CB 0.826 33.000 32.500 -0.544 0.000 0.966 193 K HN 0.303 nan 8.250 nan 0.000 0.566 194 N N 1.416 119.533 118.700 -0.972 0.000 2.241 194 N HA 0.026 4.753 4.740 -0.021 0.000 0.238 194 N C -0.848 174.138 175.510 -0.874 0.000 1.244 194 N CA 0.057 52.560 53.050 -0.912 0.000 0.880 194 N CB 0.848 38.600 38.487 -1.226 0.000 1.179 194 N HN 0.119 nan 8.380 nan 0.000 0.513 195 S N -1.424 113.778 115.700 -0.831 0.000 2.636 195 S HA 0.258 4.715 4.470 -0.021 0.000 0.268 195 S C -0.595 173.697 174.600 -0.513 0.000 1.159 195 S CA -0.797 56.965 58.200 -0.729 0.000 0.815 195 S CB 0.705 63.211 63.200 -1.156 0.000 1.130 195 S HN 0.132 nan 8.310 nan 0.000 0.471 196 N N -0.347 118.113 118.700 -0.399 0.000 2.362 196 N HA 0.184 4.912 4.740 -0.021 0.000 0.204 196 N C 0.896 176.155 175.510 -0.419 0.000 1.166 196 N CA 0.136 52.986 53.050 -0.332 0.000 0.831 196 N CB -0.344 38.004 38.487 -0.231 0.000 1.008 196 N HN 0.513 nan 8.380 nan 0.000 0.472 197 C N -0.391 118.523 119.300 -0.643 0.000 2.436 197 C HA -0.143 4.304 4.460 -0.021 0.000 0.277 197 C C 2.551 177.047 174.990 -0.823 0.000 1.241 197 C CA 0.585 59.008 59.018 -0.992 0.000 1.721 197 C CB -1.182 25.446 27.740 -1.853 0.000 2.043 197 C HN 0.627 nan 8.230 nan 0.000 0.472 198 H N 1.550 120.148 119.070 -0.786 0.000 2.290 198 H HA -0.165 4.378 4.556 -0.021 0.000 0.298 198 H C 2.406 177.659 175.328 -0.125 0.000 1.087 198 H CA 2.397 58.303 56.048 -0.237 0.000 1.291 198 H CB -0.145 29.596 29.762 -0.034 0.000 1.369 198 H HN 0.585 nan 8.280 nan 0.000 0.492 199 S N 0.727 116.290 115.700 -0.228 0.000 2.359 199 S HA -0.140 4.317 4.470 -0.021 0.000 0.224 199 S C 2.482 176.962 174.600 -0.200 0.000 1.035 199 S CA 1.136 59.209 58.200 -0.213 0.000 1.018 199 S CB -0.741 62.376 63.200 -0.138 0.000 0.876 199 S HN 0.559 nan 8.310 nan 0.000 0.448 200 A N 1.748 124.443 122.820 -0.209 0.000 1.865 200 A HA -0.028 4.279 4.320 -0.021 0.000 0.217 200 A C 2.219 179.732 177.584 -0.119 0.000 1.191 200 A CA 1.788 53.725 52.037 -0.166 0.000 0.623 200 A CB -0.927 17.954 19.000 -0.197 0.000 0.826 200 A HN 0.550 nan 8.150 nan 0.000 0.444 201 I N 0.274 120.781 120.570 -0.104 0.000 2.830 201 I HA -0.085 4.072 4.170 -0.021 0.000 0.263 201 I C 1.960 178.063 176.117 -0.023 0.000 1.230 201 I CA 1.923 63.226 61.300 0.005 0.000 1.480 201 I CB -0.065 38.039 38.000 0.174 0.000 1.095 201 I HN 0.444 nan 8.210 nan 0.000 0.455 202 T N -3.375 111.100 114.554 -0.131 0.000 3.145 202 T HA 0.197 4.534 4.350 -0.021 0.000 0.255 202 T C 0.854 175.498 174.700 -0.094 0.000 1.039 202 T CA 0.370 62.390 62.100 -0.134 0.000 0.928 202 T CB -0.591 68.121 68.868 -0.260 0.000 1.029 202 T HN 0.317 nan 8.240 nan 0.000 0.554 203 S N -0.599 115.054 115.700 -0.078 0.000 2.977 203 S HA 0.568 5.025 4.470 -0.021 0.000 0.250 203 S C 1.449 176.028 174.600 -0.036 0.000 1.005 203 S CA -0.078 58.089 58.200 -0.056 0.000 1.081 203 S CB -0.112 63.048 63.200 -0.067 0.000 1.018 203 S HN 1.094 nan 8.310 nan 0.000 0.539 204 G N 1.759 110.547 108.800 -0.020 0.000 2.162 204 G HA2 -0.330 3.617 3.960 -0.021 0.000 0.260 204 G HA3 -0.330 3.617 3.960 -0.021 0.000 0.260 204 G C 0.651 175.547 174.900 -0.007 0.000 0.976 204 G CA 0.578 45.675 45.100 -0.004 0.000 0.655 204 G HN 0.589 nan 8.290 nan 0.000 0.533 205 Q N 0.106 119.890 119.800 -0.027 0.000 2.451 205 Q HA 0.377 4.705 4.340 -0.021 0.000 0.206 205 Q C 1.847 177.830 176.000 -0.027 0.000 0.947 205 Q CA 0.436 56.217 55.803 -0.037 0.000 0.937 205 Q CB 0.180 28.877 28.738 -0.068 0.000 1.025 205 Q HN 1.600 nan 8.270 nan 0.000 0.511 206 G N 1.235 110.037 108.800 0.004 0.000 2.692 206 G HA2 -0.371 3.576 3.960 -0.021 0.000 0.248 206 G HA3 -0.371 3.576 3.960 -0.021 0.000 0.248 206 G C 0.070 174.966 174.900 -0.005 0.000 1.340 206 G CA 0.044 45.167 45.100 0.039 0.000 0.896 206 G HN 0.316 nan 8.290 nan 0.000 0.570 207 F N 2.068 121.887 119.950 -0.218 0.000 2.171 207 F HA 0.086 4.612 4.527 -0.003 0.000 0.300 207 F C 2.669 178.352 175.800 -0.195 0.000 1.090 207 F CA 2.806 60.577 58.000 -0.382 0.000 1.293 207 F CB -0.707 37.712 39.000 -0.968 0.000 1.013 207 F HN 0.668 nan 8.300 nan 0.000 0.486 208 G N -0.498 108.195 108.800 -0.178 0.000 2.450 208 G HA2 -0.214 3.733 3.960 -0.021 0.000 0.220 208 G HA3 -0.214 3.733 3.960 -0.021 0.000 0.220 208 G C 1.919 176.676 174.900 -0.237 0.000 1.130 208 G CA 0.696 45.675 45.100 -0.202 0.000 0.760 208 G HN 0.609 nan 8.290 nan 0.000 0.557 209 G N 0.412 109.095 108.800 -0.195 0.000 2.421 209 G HA2 -0.108 3.840 3.960 -0.021 0.000 0.217 209 G HA3 -0.108 3.840 3.960 -0.021 0.000 0.217 209 G C 1.973 176.724 174.900 -0.248 0.000 1.143 209 G CA 1.984 46.977 45.100 -0.179 0.000 0.784 209 G HN 0.571 nan 8.290 nan 0.000 0.541 210 T N -0.194 114.162 114.554 -0.329 0.000 2.821 210 T HA 0.006 4.343 4.350 -0.021 0.000 0.267 210 T C 2.388 176.873 174.700 -0.357 0.000 1.046 210 T CA 0.968 62.846 62.100 -0.370 0.000 1.139 210 T CB -0.294 68.409 68.868 -0.275 0.000 0.871 210 T HN 0.245 nan 8.240 nan 0.000 0.454 211 I N 1.265 121.543 120.570 -0.487 0.000 2.163 211 I HA -0.167 3.990 4.170 -0.021 0.000 0.243 211 I C 2.956 178.963 176.117 -0.184 0.000 1.085 211 I CA 1.720 62.816 61.300 -0.340 0.000 1.347 211 I CB -0.446 37.346 38.000 -0.347 0.000 1.044 211 I HN 0.245 nan 8.210 nan 0.000 0.408 212 K N 1.155 121.450 120.400 -0.174 0.000 2.147 212 K HA -0.175 4.133 4.320 -0.021 0.000 0.205 212 K C 2.178 178.717 176.600 -0.101 0.000 1.049 212 K CA 1.397 57.616 56.287 -0.113 0.000 0.936 212 K CB -0.070 32.366 32.500 -0.107 0.000 0.722 212 K HN 0.337 nan 8.250 nan 0.000 0.446 213 A N 0.789 123.523 122.820 -0.143 0.000 1.969 213 A HA -0.090 4.217 4.320 -0.021 0.000 0.218 213 A C 1.956 179.514 177.584 -0.044 0.000 1.169 213 A CA 1.113 53.064 52.037 -0.143 0.000 0.635 213 A CB -0.255 18.590 19.000 -0.259 0.000 0.810 213 A HN 0.286 nan 8.150 nan 0.000 0.445 214 I N -1.624 118.946 120.570 0.001 0.000 2.429 214 I HA -0.004 4.153 4.170 -0.021 0.000 0.247 214 I C 0.548 176.725 176.117 0.100 0.000 1.099 214 I CA 0.809 62.189 61.300 0.134 0.000 1.422 214 I CB 0.208 38.290 38.000 0.137 0.000 1.112 214 I HN 0.343 nan 8.210 nan 0.000 0.430 215 N N -0.586 118.136 118.700 0.038 0.000 2.839 215 N HA 0.025 4.752 4.740 -0.021 0.000 0.230 215 N C 0.589 176.106 175.510 0.010 0.000 1.388 215 N CA 0.130 53.206 53.050 0.043 0.000 0.747 215 N CB 0.590 39.111 38.487 0.057 0.000 1.411 215 N HN 0.021 nan 8.380 nan 0.000 0.556 216 S N 1.797 117.499 115.700 0.003 0.000 2.469 216 S HA -0.178 4.279 4.470 -0.021 0.000 0.238 216 S C 1.860 176.459 174.600 -0.002 0.000 0.998 216 S CA 0.595 58.786 58.200 -0.014 0.000 0.957 216 S CB -0.269 62.920 63.200 -0.019 0.000 0.764 216 S HN 0.666 nan 8.310 nan 0.000 0.514 217 M N 1.285 120.894 119.600 0.015 0.000 2.279 217 M HA -0.090 4.378 4.480 -0.021 0.000 0.264 217 M C 1.809 178.120 176.300 0.019 0.000 1.062 217 M CA 1.616 56.930 55.300 0.022 0.000 1.099 217 M CB -0.278 32.346 32.600 0.039 0.000 1.394 217 M HN 0.343 nan 8.290 nan 0.000 0.426 218 E N -0.083 120.125 120.200 0.014 0.000 2.150 218 E HA -0.077 4.260 4.350 -0.021 0.000 0.193 218 E C 0.751 177.351 176.600 0.001 0.000 0.985 218 E CA 0.509 56.915 56.400 0.010 0.000 0.814 218 E CB 0.002 29.700 29.700 -0.004 0.000 0.752 218 E HN 0.532 nan 8.360 nan 0.000 0.466 219 c N 1.348 119.942 118.600 -0.009 0.000 2.563 219 c HA 0.086 4.643 4.570 -0.021 0.000 0.358 219 c C 0.879 174.967 174.090 -0.004 0.000 1.336 219 c CA -0.767 55.554 56.329 -0.013 0.000 2.454 219 c CB 0.001 42.494 42.510 -0.028 0.000 2.448 219 c HN 0.517 nan 8.230 nan 0.000 0.670 220 N N 0.519 119.217 118.700 -0.003 0.000 2.727 220 N HA -0.193 4.535 4.740 -0.021 0.000 0.249 220 N C 0.833 176.347 175.510 0.007 0.000 1.048 220 N CA 1.366 54.417 53.050 0.002 0.000 0.714 220 N CB -1.329 37.158 38.487 -0.001 0.000 0.959 220 N HN 1.435 nan 8.380 nan 0.000 0.544 221 G N -1.683 107.123 108.800 0.010 0.000 2.187 221 G HA2 -0.346 3.601 3.960 -0.021 0.000 0.261 221 G HA3 -0.346 3.601 3.960 -0.021 0.000 0.261 221 G C 1.329 176.239 174.900 0.015 0.000 1.000 221 G CA 1.159 46.267 45.100 0.014 0.000 0.718 221 G HN 0.809 nan 8.290 nan 0.000 0.519 222 G N 0.042 108.851 108.800 0.014 0.000 2.514 222 G HA2 -0.072 3.875 3.960 -0.021 0.000 0.217 222 G HA3 -0.072 3.875 3.960 -0.021 0.000 0.217 222 G C 0.758 175.673 174.900 0.024 0.000 1.198 222 G CA 1.324 46.435 45.100 0.019 0.000 0.780 222 G HN 0.951 nan 8.290 nan 0.000 0.565 223 N N -1.092 117.623 118.700 0.025 0.000 2.621 223 N HA 0.135 4.863 4.740 -0.021 0.000 0.271 223 N C 0.928 176.457 175.510 0.031 0.000 1.181 223 N CA 0.356 53.425 53.050 0.032 0.000 0.805 223 N CB 1.445 39.959 38.487 0.044 0.000 1.351 223 N HN 0.089 nan 8.380 nan 0.000 0.539 224 S N 0.856 116.574 115.700 0.030 0.000 2.461 224 S HA 0.016 4.473 4.470 -0.021 0.000 0.228 224 S C 1.839 176.462 174.600 0.038 0.000 1.005 224 S CA 1.169 59.388 58.200 0.031 0.000 0.942 224 S CB -0.153 63.063 63.200 0.027 0.000 0.776 224 S HN 0.452 nan 8.310 nan 0.000 0.514 225 G N 1.500 110.327 108.800 0.044 0.000 2.421 225 G HA2 -0.147 3.800 3.960 -0.021 0.000 0.216 225 G HA3 -0.147 3.800 3.960 -0.021 0.000 0.216 225 G C 1.398 176.344 174.900 0.076 0.000 1.171 225 G CA 0.827 45.961 45.100 0.056 0.000 0.775 225 G HN 0.632 nan 8.290 nan 0.000 0.543 226 E N -0.122 120.124 120.200 0.077 0.000 2.047 226 E HA -0.078 4.259 4.350 -0.021 0.000 0.191 226 E C 2.785 179.363 176.600 -0.037 0.000 0.987 226 E CA 0.928 57.365 56.400 0.062 0.000 0.799 226 E CB -0.152 29.586 29.700 0.063 0.000 0.752 226 E HN 0.269 nan 8.360 nan 0.000 0.449 227 V N 1.036 120.949 119.914 -0.002 0.000 2.282 227 V HA -0.307 3.800 4.120 -0.021 0.000 0.249 227 V C 2.286 178.424 176.094 0.073 0.000 1.057 227 V CA 2.083 64.397 62.300 0.022 0.000 1.032 227 V CB -0.541 31.299 31.823 0.029 0.000 0.645 227 V HN 0.204 nan 8.190 nan 0.000 0.447 228 S N -0.659 115.081 115.700 0.066 0.000 2.402 228 S HA -0.182 4.275 4.470 -0.021 0.000 0.229 228 S C 2.234 176.880 174.600 0.077 0.000 1.021 228 S CA 1.548 59.791 58.200 0.071 0.000 0.974 228 S CB -0.319 62.911 63.200 0.049 0.000 0.800 228 S HN 0.652 nan 8.310 nan 0.000 0.484 229 S N 1.592 117.348 115.700 0.094 0.000 2.348 229 S HA -0.122 4.336 4.470 -0.021 0.000 0.221 229 S C 1.976 176.714 174.600 0.229 0.000 1.033 229 S CA 1.086 59.374 58.200 0.147 0.000 1.010 229 S CB -0.161 63.209 63.200 0.283 0.000 0.891 229 S HN 0.472 nan 8.310 nan 0.000 0.442 230 R N 0.074 120.689 120.500 0.191 0.000 2.066 230 R HA 0.003 4.330 4.340 -0.021 0.000 0.232 230 R C 2.355 178.882 176.300 0.377 0.000 1.131 230 R CA 1.502 57.812 56.100 0.350 0.000 0.955 230 R CB -0.808 29.662 30.300 0.284 0.000 0.851 230 R HN 0.321 nan 8.270 nan 0.000 0.432 231 V N 2.169 122.280 119.914 0.328 0.000 2.332 231 V HA -0.305 3.802 4.120 -0.021 0.000 0.248 231 V C 2.280 178.428 176.094 0.090 0.000 1.055 231 V CA 1.909 64.325 62.300 0.194 0.000 1.038 231 V CB -0.785 31.168 31.823 0.216 0.000 0.651 231 V HN 0.486 nan 8.190 nan 0.000 0.450 232 N N -0.652 118.086 118.700 0.064 0.000 2.061 232 N HA -0.251 4.476 4.740 -0.021 0.000 0.193 232 N C 2.015 177.514 175.510 -0.018 0.000 1.030 232 N CA 2.161 55.199 53.050 -0.020 0.000 0.856 232 N CB -0.272 38.157 38.487 -0.098 0.000 1.023 232 N HN 0.602 nan 8.380 nan 0.000 0.424 233 Y N -0.385 119.934 120.300 0.032 0.000 2.165 233 Y HA -0.282 4.252 4.550 -0.027 0.000 0.286 233 Y C 2.474 178.353 175.900 -0.034 0.000 1.155 233 Y CA 1.555 59.665 58.100 0.017 0.000 1.164 233 Y CB -0.438 38.069 38.460 0.079 0.000 0.978 233 Y HN 0.202 nan 8.280 nan 0.000 0.513 234 Y N 1.250 121.476 120.300 -0.123 0.000 2.128 234 Y HA -0.297 4.258 4.550 0.008 0.000 0.284 234 Y C 2.142 177.942 175.900 -0.167 0.000 1.154 234 Y CA 1.771 59.656 58.100 -0.358 0.000 1.149 234 Y CB -0.353 37.414 38.460 -1.155 0.000 0.976 234 Y HN -0.036 nan 8.280 nan 0.000 0.505 235 K N 0.115 120.413 120.400 -0.170 0.000 2.032 235 K HA -0.243 4.065 4.320 -0.021 0.000 0.209 235 K C 2.156 178.670 176.600 -0.143 0.000 1.048 235 K CA 1.953 58.136 56.287 -0.173 0.000 0.927 235 K CB -0.258 32.213 32.500 -0.049 0.000 0.712 235 K HN 0.270 nan 8.250 nan 0.000 0.441 236 K N 1.489 121.845 120.400 -0.073 0.000 2.097 236 K HA -0.116 4.191 4.320 -0.021 0.000 0.206 236 K C 1.879 178.463 176.600 -0.026 0.000 1.049 236 K CA 1.244 57.507 56.287 -0.040 0.000 0.933 236 K CB -0.074 32.417 32.500 -0.015 0.000 0.717 236 K HN 0.044 nan 8.250 nan 0.000 0.442 237 I N 0.709 121.269 120.570 -0.015 0.000 2.286 237 I HA -0.294 3.864 4.170 -0.021 0.000 0.245 237 I C 2.372 178.482 176.117 -0.011 0.000 1.104 237 I CA 0.653 61.992 61.300 0.065 0.000 1.397 237 I CB -0.340 37.750 38.000 0.150 0.000 1.072 237 I HN 0.316 nan 8.210 nan 0.000 0.417 238 C N 0.572 119.743 119.300 -0.214 0.000 2.367 238 C HA -0.233 4.215 4.460 -0.021 0.000 0.276 238 C C 3.408 178.331 174.990 -0.112 0.000 1.195 238 C CA 1.816 60.689 59.018 -0.241 0.000 1.756 238 C CB -1.165 26.309 27.740 -0.442 0.000 2.046 238 C HN 0.679 nan 8.230 nan 0.000 0.453 239 S N 0.316 115.961 115.700 -0.093 0.000 2.399 239 S HA -0.238 4.219 4.470 -0.021 0.000 0.231 239 S C 1.673 176.269 174.600 -0.008 0.000 1.022 239 S CA 1.646 59.819 58.200 -0.046 0.000 0.983 239 S CB -0.675 62.498 63.200 -0.045 0.000 0.803 239 S HN 0.787 nan 8.310 nan 0.000 0.480 240 Q N 0.423 120.241 119.800 0.029 0.000 2.224 240 Q HA 0.138 4.465 4.340 -0.021 0.000 0.203 240 Q C 2.023 178.096 176.000 0.122 0.000 0.970 240 Q CA 1.175 57.037 55.803 0.098 0.000 0.865 240 Q CB -0.325 28.516 28.738 0.171 0.000 0.922 240 Q HN 0.562 nan 8.270 nan 0.000 0.445 241 L N -0.701 120.556 121.223 0.057 0.000 2.509 241 L HA 0.130 4.457 4.340 -0.021 0.000 0.222 241 L C 0.840 177.691 176.870 -0.031 0.000 1.123 241 L CA 0.238 55.059 54.840 -0.032 0.000 0.856 241 L CB -0.031 41.959 42.059 -0.115 0.000 0.985 241 L HN 0.354 nan 8.230 nan 0.000 0.456 242 G N 1.290 110.079 108.800 -0.018 0.000 2.298 242 G HA2 -0.227 3.720 3.960 -0.021 0.000 0.287 242 G HA3 -0.227 3.720 3.960 -0.021 0.000 0.287 242 G C -0.421 174.463 174.900 -0.027 0.000 1.075 242 G CA 0.417 45.506 45.100 -0.019 0.000 0.960 242 G HN 0.165 nan 8.290 nan 0.000 0.502 243 V N -0.195 119.695 119.914 -0.041 0.000 2.709 243 V HA 0.589 4.696 4.120 -0.021 0.000 0.308 243 V C 0.103 176.171 176.094 -0.044 0.000 1.062 243 V CA -0.661 61.617 62.300 -0.036 0.000 0.901 243 V CB 1.911 33.713 31.823 -0.034 0.000 1.003 243 V HN 0.463 nan 8.190 nan 0.000 0.425 244 D N 6.854 127.244 120.400 -0.017 0.000 2.493 244 D HA 0.211 4.839 4.640 -0.021 0.000 0.240 244 D C -1.553 174.750 176.300 0.005 0.000 1.142 244 D CA -0.651 53.346 54.000 -0.006 0.000 0.872 244 D CB 1.680 42.490 40.800 0.017 0.000 1.173 244 D HN 0.400 nan 8.370 nan 0.000 0.467 245 P HA 0.083 nan 4.420 nan 0.000 0.222 245 P C 0.399 177.840 177.300 0.235 0.000 1.147 245 P CA 0.801 63.944 63.100 0.071 0.000 0.790 245 P CB -0.027 31.719 31.700 0.078 0.000 0.780 246 G N -0.696 108.191 108.800 0.145 0.000 2.725 246 G HA2 0.065 4.012 3.960 -0.021 0.000 0.220 246 G HA3 0.065 4.012 3.960 -0.021 0.000 0.220 246 G C -0.109 174.871 174.900 0.133 0.000 1.357 246 G CA -0.549 44.630 45.100 0.132 0.000 0.866 246 G HN 0.421 nan 8.290 nan 0.000 0.548 247 A N -0.719 122.162 122.820 0.102 0.000 2.246 247 A HA 0.713 5.020 4.320 -0.021 0.000 0.291 247 A C 1.215 178.851 177.584 0.086 0.000 1.103 247 A CA 0.796 52.883 52.037 0.082 0.000 0.844 247 A CB 0.186 19.220 19.000 0.055 0.000 1.136 247 A HN 2.013 nan 8.150 nan 0.000 0.500 248 N N -1.178 117.562 118.700 0.066 0.000 2.725 248 N HA -0.161 4.567 4.740 -0.021 0.000 0.249 248 N C 0.879 176.434 175.510 0.074 0.000 1.103 248 N CA 0.880 53.960 53.050 0.051 0.000 0.707 248 N CB -1.309 37.194 38.487 0.025 0.000 1.043 248 N HN 0.423 nan 8.380 nan 0.000 0.553 249 V N -1.092 118.895 119.914 0.121 0.000 2.407 249 V HA -0.115 3.992 4.120 -0.021 0.000 0.248 249 V C 1.464 177.681 176.094 0.204 0.000 1.055 249 V CA 1.988 64.401 62.300 0.188 0.000 1.049 249 V CB -0.010 31.950 31.823 0.228 0.000 0.662 249 V HN 0.466 nan 8.190 nan 0.000 0.455 250 S N -2.269 113.507 115.700 0.126 0.000 2.759 250 S HA 0.664 5.121 4.470 -0.021 0.000 0.310 250 S C -0.480 174.142 174.600 0.035 0.000 1.123 250 S CA -0.098 58.164 58.200 0.104 0.000 0.959 250 S CB 1.679 64.937 63.200 0.096 0.000 1.172 250 S HN 0.660 nan 8.310 nan 0.000 0.539 251 c N 0.000 118.610 118.600 0.017 0.000 2.653 251 c HA 0.000 4.557 4.570 -0.021 0.000 0.325 251 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 251 c CB 0.000 42.482 42.510 -0.047 0.000 2.134 251 c HN 0.000 nan 8.230 nan 0.000 0.568