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 3dpe_1_A DATA FIRST_RESID 80 DATA SEQUENCE MLTPGNPKWE RTNLTYRIRN YTPQLSEAEV ERAIKDAFEL WSVASPLIFT DATA SEQUENCE RISQGEADIN IAFYQRDHGD NSPFDGPNGI LAHAFQPGQG IGGDAHFDAE DATA SEQUENCE ETWTNTSANY NLFLVAAHEF GHSLGLAHSS DPGALMYPNY AFRETSNYSL DATA SEQUENCE PQDDIDGIQA IYG 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 80 M HA 0.000 nan 4.480 nan 0.000 0.227 80 M C 0.000 176.285 176.300 -0.025 0.000 1.140 80 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 80 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 81 L N -0.058 121.156 121.223 -0.016 0.000 3.417 81 L HA -0.228 3.904 4.340 -0.346 0.000 0.368 81 L C 0.767 177.630 176.870 -0.012 0.000 0.810 81 L CA 2.235 57.069 54.840 -0.010 0.000 3.108 81 L CB -1.528 40.525 42.059 -0.010 0.000 0.687 81 L HN 0.660 nan 8.230 nan 0.000 0.756 82 T N 1.445 115.984 114.554 -0.025 0.000 3.585 82 T HA 0.349 4.491 4.350 -0.346 0.000 0.252 82 T C -2.449 172.227 174.700 -0.039 0.000 1.382 82 T CA -1.234 60.849 62.100 -0.028 0.000 1.584 82 T CB 0.381 69.228 68.868 -0.035 0.000 0.892 82 T HN 0.118 nan 8.240 nan 0.000 0.671 83 P HA 0.260 nan 4.420 nan 0.000 0.264 83 P C 1.025 178.299 177.300 -0.043 0.000 1.193 83 P CA 1.078 64.156 63.100 -0.037 0.000 0.763 83 P CB 0.617 32.300 31.700 -0.028 0.000 0.810 84 G N 2.939 111.709 108.800 -0.050 0.000 2.199 84 G HA2 -0.231 3.521 3.960 -0.346 0.000 0.254 84 G HA3 -0.231 3.521 3.960 -0.346 0.000 0.254 84 G C 0.051 174.909 174.900 -0.069 0.000 0.982 84 G CA -0.223 44.844 45.100 -0.056 0.000 0.632 84 G HN 0.646 nan 8.290 nan 0.000 0.529 85 N N 2.672 121.329 118.700 -0.072 0.000 2.457 85 N HA 0.474 5.007 4.740 -0.346 0.000 0.250 85 N C -2.197 173.252 175.510 -0.103 0.000 0.982 85 N CA -1.277 51.723 53.050 -0.084 0.000 0.941 85 N CB 1.796 40.240 38.487 -0.071 0.000 1.120 85 N HN 0.221 nan 8.380 nan 0.000 0.505 86 P HA 0.073 nan 4.420 nan 0.000 0.272 86 P C -1.110 176.083 177.300 -0.178 0.000 1.240 86 P CA -0.056 62.952 63.100 -0.152 0.000 0.791 86 P CB 0.955 32.545 31.700 -0.182 0.000 0.978 87 K N -0.470 119.828 120.400 -0.170 0.000 2.482 87 K HA 0.480 4.592 4.320 -0.346 0.000 0.257 87 K C -1.193 175.397 176.600 -0.016 0.000 0.969 87 K CA -1.005 55.220 56.287 -0.103 0.000 0.842 87 K CB 0.959 33.346 32.500 -0.188 0.000 1.359 87 K HN 0.264 nan 8.250 nan 0.000 0.441 88 W N 1.563 123.040 121.300 0.294 0.000 2.202 88 W HA 0.148 4.598 4.660 -0.349 0.000 0.332 88 W C 1.158 177.791 176.519 0.190 0.000 1.263 88 W CA -0.270 57.195 57.345 0.200 0.000 1.223 88 W CB 0.739 30.278 29.460 0.132 0.000 1.128 88 W HN 0.670 nan 8.180 nan 0.000 0.573 89 E N 1.309 121.732 120.200 0.372 0.000 2.250 89 E HA -0.009 4.133 4.350 -0.346 0.000 0.192 89 E C 0.376 177.084 176.600 0.180 0.000 0.986 89 E CA 0.655 57.187 56.400 0.219 0.000 0.849 89 E CB 0.032 29.819 29.700 0.146 0.000 0.797 89 E HN 0.400 nan 8.360 nan 0.000 0.482 90 R N -0.342 120.260 120.500 0.171 0.000 2.787 90 R HA 0.431 4.563 4.340 -0.346 0.000 0.271 90 R C 1.059 177.322 176.300 -0.061 0.000 0.993 90 R CA -0.261 55.860 56.100 0.035 0.000 0.993 90 R CB -0.122 30.164 30.300 -0.022 0.000 1.155 90 R HN -0.136 nan 8.270 nan 0.000 0.486 91 T N -3.464 111.009 114.554 -0.135 0.000 3.037 91 T HA 0.070 4.212 4.350 -0.346 0.000 0.252 91 T C 0.340 174.802 174.700 -0.396 0.000 1.073 91 T CA 0.082 62.023 62.100 -0.265 0.000 1.091 91 T CB -0.187 68.574 68.868 -0.180 0.000 0.935 91 T HN 0.611 nan 8.240 nan 0.000 0.488 92 N N 1.183 119.694 118.700 -0.314 0.000 2.500 92 N HA 0.419 4.951 4.740 -0.346 0.000 0.236 92 N C -1.078 174.205 175.510 -0.379 0.000 1.022 92 N CA -0.448 52.397 53.050 -0.342 0.000 0.935 92 N CB 0.327 38.683 38.487 -0.219 0.000 1.147 92 N HN 0.297 nan 8.380 nan 0.000 0.512 93 L N 2.159 123.074 121.223 -0.514 0.000 2.331 93 L HA 0.478 4.610 4.340 -0.346 0.000 0.275 93 L C 0.683 177.382 176.870 -0.285 0.000 1.022 93 L CA -0.848 53.706 54.840 -0.476 0.000 0.812 93 L CB 1.901 43.570 42.059 -0.649 0.000 1.257 93 L HN 0.468 nan 8.230 nan 0.000 0.435 94 T N -1.422 112.999 114.554 -0.222 0.000 2.945 94 T HA 0.691 4.833 4.350 -0.346 0.000 0.286 94 T C -0.782 173.890 174.700 -0.047 0.000 1.025 94 T CA -0.593 61.418 62.100 -0.148 0.000 1.039 94 T CB 1.639 70.419 68.868 -0.146 0.000 1.068 94 T HN 0.514 nan 8.240 nan 0.000 0.497 95 Y N -1.126 119.092 120.300 -0.137 0.000 2.588 95 Y HA 0.812 5.156 4.550 -0.344 0.000 0.343 95 Y C -0.883 175.018 175.900 0.002 0.000 1.065 95 Y CA -1.509 56.552 58.100 -0.065 0.000 1.038 95 Y CB 1.765 40.162 38.460 -0.104 0.000 1.297 95 Y HN 0.885 nan 8.280 nan 0.000 0.467 96 R N 3.144 123.772 120.500 0.214 0.000 2.564 96 R HA 0.540 4.672 4.340 -0.346 0.000 0.284 96 R C -1.978 174.431 176.300 0.183 0.000 1.031 96 R CA -0.795 55.371 56.100 0.111 0.000 0.904 96 R CB 1.751 32.084 30.300 0.055 0.000 1.199 96 R HN 0.994 nan 8.270 nan 0.000 0.443 97 I N 5.907 126.553 120.570 0.126 0.000 2.291 97 I HA 0.216 4.178 4.170 -0.346 0.000 0.292 97 I C 1.546 177.619 176.117 -0.073 0.000 1.064 97 I CA -0.247 61.057 61.300 0.006 0.000 1.269 97 I CB 1.185 39.143 38.000 -0.071 0.000 1.418 97 I HN 0.521 nan 8.210 nan 0.000 0.485 98 R N 3.810 124.289 120.500 -0.035 0.000 2.090 98 R HA -0.044 4.088 4.340 -0.346 0.000 0.228 98 R C 0.170 176.458 176.300 -0.020 0.000 1.110 98 R CA 0.906 57.009 56.100 0.006 0.000 0.973 98 R CB -0.217 30.125 30.300 0.070 0.000 0.869 98 R HN 0.745 nan 8.270 nan 0.000 0.440 99 N N -1.982 116.649 118.700 -0.115 0.000 3.243 99 N HA 0.171 4.703 4.740 -0.346 0.000 0.280 99 N C -1.255 174.114 175.510 -0.236 0.000 1.545 99 N CA -0.777 52.244 53.050 -0.048 0.000 0.854 99 N CB 0.545 39.083 38.487 0.084 0.000 1.612 99 N HN -0.175 nan 8.380 nan 0.000 0.577 100 Y N -1.649 118.661 120.300 0.017 0.000 2.833 100 Y HA 0.748 5.088 4.550 -0.349 0.000 0.319 100 Y C 0.183 175.724 175.900 -0.598 0.000 1.254 100 Y CA -0.845 57.118 58.100 -0.229 0.000 1.138 100 Y CB 1.599 39.966 38.460 -0.155 0.000 1.352 100 Y HN 0.649 nan 8.280 nan 0.000 0.546 101 T N 0.803 114.981 114.554 -0.626 0.000 2.861 101 T HA 0.380 4.522 4.350 -0.346 0.000 0.287 101 T C -2.396 172.177 174.700 -0.212 0.000 1.003 101 T CA -2.273 59.493 62.100 -0.556 0.000 0.977 101 T CB 1.259 69.615 68.868 -0.854 0.000 0.996 101 T HN 0.281 nan 8.240 nan 0.000 0.448 102 P HA -0.037 nan 4.420 nan 0.000 0.225 102 P C 1.372 178.649 177.300 -0.038 0.000 1.148 102 P CA 0.563 63.630 63.100 -0.055 0.000 0.779 102 P CB 0.267 31.950 31.700 -0.029 0.000 0.780 103 Q N -0.955 118.834 119.800 -0.019 0.000 2.224 103 Q HA 0.038 4.170 4.340 -0.346 0.000 0.203 103 Q C 0.880 176.888 176.000 0.014 0.000 0.970 103 Q CA 0.933 56.747 55.803 0.019 0.000 0.865 103 Q CB -0.177 28.619 28.738 0.097 0.000 0.922 103 Q HN 0.348 nan 8.270 nan 0.000 0.445 104 L N -0.276 120.941 121.223 -0.010 0.000 2.327 104 L HA 0.352 4.485 4.340 -0.346 0.000 0.258 104 L C 0.159 177.007 176.870 -0.036 0.000 1.024 104 L CA -0.993 53.842 54.840 -0.009 0.000 0.825 104 L CB 1.995 44.062 42.059 0.014 0.000 1.386 104 L HN -0.109 nan 8.230 nan 0.000 0.417 105 S N -0.982 114.698 115.700 -0.033 0.000 2.600 105 S HA 0.153 4.415 4.470 -0.346 0.000 0.265 105 S C 0.675 175.235 174.600 -0.066 0.000 1.325 105 S CA -0.461 57.703 58.200 -0.060 0.000 1.002 105 S CB 0.998 64.169 63.200 -0.048 0.000 0.921 105 S HN 0.712 nan 8.310 nan 0.000 0.554 106 E N 1.195 121.299 120.200 -0.159 0.000 2.110 106 E HA -0.147 3.995 4.350 -0.346 0.000 0.193 106 E C 2.304 178.898 176.600 -0.011 0.000 0.988 106 E CA 1.248 57.504 56.400 -0.241 0.000 0.804 106 E CB -0.475 28.874 29.700 -0.585 0.000 0.745 106 E HN 0.827 nan 8.360 nan 0.000 0.458 107 A N 1.541 124.347 122.820 -0.024 0.000 1.933 107 A HA -0.222 3.890 4.320 -0.346 0.000 0.218 107 A C 1.908 179.520 177.584 0.046 0.000 1.175 107 A CA 1.337 53.388 52.037 0.023 0.000 0.628 107 A CB -0.319 18.681 19.000 0.000 0.000 0.814 107 A HN 0.166 nan 8.150 nan 0.000 0.444 108 E N -0.435 119.782 120.200 0.029 0.000 2.106 108 E HA -0.093 4.050 4.350 -0.346 0.000 0.192 108 E C 1.954 178.588 176.600 0.056 0.000 0.984 108 E CA 1.113 57.531 56.400 0.030 0.000 0.806 108 E CB -0.211 29.497 29.700 0.013 0.000 0.750 108 E HN 0.399 nan 8.360 nan 0.000 0.458 109 V N 1.584 121.552 119.914 0.090 0.000 2.307 109 V HA -0.256 3.656 4.120 -0.346 0.000 0.245 109 V C 2.017 178.187 176.094 0.126 0.000 1.045 109 V CA 1.905 64.271 62.300 0.110 0.000 1.024 109 V CB -0.434 31.522 31.823 0.220 0.000 0.651 109 V HN 0.227 nan 8.190 nan 0.000 0.449 110 E N -0.180 120.136 120.200 0.193 0.000 2.077 110 E HA -0.277 3.865 4.350 -0.346 0.000 0.193 110 E C 2.398 179.097 176.600 0.164 0.000 0.989 110 E CA 1.414 57.936 56.400 0.204 0.000 0.800 110 E CB -0.176 29.654 29.700 0.217 0.000 0.746 110 E HN 0.310 nan 8.360 nan 0.000 0.452 111 R N 0.889 121.458 120.500 0.115 0.000 2.090 111 R HA -0.023 4.109 4.340 -0.346 0.000 0.228 111 R C 1.959 178.312 176.300 0.087 0.000 1.110 111 R CA 1.399 57.552 56.100 0.088 0.000 0.973 111 R CB -0.486 29.837 30.300 0.040 0.000 0.869 111 R HN 0.150 nan 8.270 nan 0.000 0.440 112 A N 0.783 123.652 122.820 0.082 0.000 1.902 112 A HA -0.101 4.011 4.320 -0.346 0.000 0.217 112 A C 1.978 179.660 177.584 0.162 0.000 1.181 112 A CA 1.434 53.550 52.037 0.131 0.000 0.623 112 A CB -0.489 18.565 19.000 0.091 0.000 0.818 112 A HN 0.266 nan 8.150 nan 0.000 0.443 113 I N 0.112 120.733 120.570 0.085 0.000 2.202 113 I HA -0.206 3.756 4.170 -0.346 0.000 0.242 113 I C 2.377 178.580 176.117 0.144 0.000 1.091 113 I CA 1.949 63.292 61.300 0.072 0.000 1.368 113 I CB -1.218 36.823 38.000 0.068 0.000 1.058 113 I HN 0.468 nan 8.210 nan 0.000 0.410 114 K N 0.931 121.459 120.400 0.213 0.000 2.032 114 K HA -0.224 3.888 4.320 -0.346 0.000 0.209 114 K C 1.675 178.431 176.600 0.260 0.000 1.048 114 K CA 1.929 58.380 56.287 0.274 0.000 0.927 114 K CB -0.008 32.640 32.500 0.247 0.000 0.712 114 K HN 0.188 nan 8.250 nan 0.000 0.441 115 D N 0.303 120.836 120.400 0.222 0.000 2.144 115 D HA -0.110 4.322 4.640 -0.346 0.000 0.200 115 D C 1.789 178.349 176.300 0.433 0.000 0.978 115 D CA 1.252 55.397 54.000 0.243 0.000 0.833 115 D CB -0.203 40.616 40.800 0.031 0.000 0.961 115 D HN 0.386 nan 8.370 nan 0.000 0.470 116 A N 0.315 123.394 122.820 0.432 0.000 1.902 116 A HA -0.169 3.943 4.320 -0.346 0.000 0.217 116 A C 1.994 179.747 177.584 0.282 0.000 1.181 116 A CA 0.982 53.163 52.037 0.241 0.000 0.623 116 A CB -0.882 18.108 19.000 -0.016 0.000 0.818 116 A HN 0.112 nan 8.150 nan 0.000 0.443 117 F N -0.093 119.978 119.950 0.202 0.000 2.146 117 F HA -0.075 4.249 4.527 -0.339 0.000 0.298 117 F C 2.314 178.212 175.800 0.164 0.000 1.096 117 F CA 1.583 59.511 58.000 -0.120 0.000 1.275 117 F CB -0.591 38.014 39.000 -0.658 0.000 1.008 117 F HN 0.316 nan 8.300 nan 0.000 0.480 118 E N 0.653 121.079 120.200 0.377 0.000 2.160 118 E HA -0.186 3.956 4.350 -0.346 0.000 0.195 118 E C 2.134 178.881 176.600 0.244 0.000 0.991 118 E CA 1.113 57.698 56.400 0.307 0.000 0.810 118 E CB -0.491 29.347 29.700 0.230 0.000 0.742 118 E HN 0.411 nan 8.360 nan 0.000 0.466 119 L N -1.070 120.259 121.223 0.177 0.000 2.042 119 L HA -0.181 3.951 4.340 -0.346 0.000 0.210 119 L C 2.085 178.908 176.870 -0.079 0.000 1.076 119 L CA 1.586 56.413 54.840 -0.021 0.000 0.749 119 L CB -0.459 41.465 42.059 -0.226 0.000 0.893 119 L HN 0.327 nan 8.230 nan 0.000 0.432 120 W N -0.564 120.876 121.300 0.233 0.000 2.494 120 W HA -0.113 4.337 4.660 -0.350 0.000 0.286 120 W C 3.015 179.695 176.519 0.269 0.000 1.218 120 W CA 0.848 58.346 57.345 0.254 0.000 1.313 120 W CB -0.464 29.181 29.460 0.309 0.000 1.105 120 W HN 0.158 nan 8.180 nan 0.000 0.561 121 S N 0.793 116.820 115.700 0.545 0.000 2.382 121 S HA -0.210 4.052 4.470 -0.346 0.000 0.228 121 S C 1.845 176.570 174.600 0.209 0.000 1.027 121 S CA 1.512 59.923 58.200 0.352 0.000 0.991 121 S CB -1.340 62.069 63.200 0.348 0.000 0.823 121 S HN 0.206 nan 8.310 nan 0.000 0.469 122 V N -1.268 118.759 119.914 0.189 0.000 3.305 122 V HA 0.496 4.408 4.120 -0.346 0.000 0.269 122 V C 1.807 177.970 176.094 0.116 0.000 1.157 122 V CA 0.914 63.290 62.300 0.126 0.000 1.157 122 V CB -1.110 30.773 31.823 0.101 0.000 0.772 122 V HN 0.610 nan 8.190 nan 0.000 0.498 123 A N 0.003 122.916 122.820 0.155 0.000 2.538 123 A HA 0.694 4.806 4.320 -0.346 0.000 0.269 123 A C 0.858 178.551 177.584 0.183 0.000 1.231 123 A CA 0.502 52.630 52.037 0.152 0.000 0.948 123 A CB 0.065 19.156 19.000 0.152 0.000 1.110 123 A HN 0.904 nan 8.150 nan 0.000 0.529 124 S N -1.965 113.839 115.700 0.174 0.000 2.790 124 S HA 0.617 4.879 4.470 -0.346 0.000 0.292 124 S C -2.975 171.671 174.600 0.078 0.000 1.197 124 S CA -0.700 57.594 58.200 0.156 0.000 0.851 124 S CB 0.799 64.122 63.200 0.205 0.000 1.217 124 S HN -0.122 nan 8.310 nan 0.000 0.526 125 P HA 0.382 nan 4.420 nan 0.000 0.261 125 P C -0.339 176.880 177.300 -0.136 0.000 1.268 125 P CA -0.134 62.951 63.100 -0.026 0.000 0.833 125 P CB -0.120 31.579 31.700 -0.002 0.000 1.231 126 L N 0.563 121.662 121.223 -0.206 0.000 2.499 126 L HA 0.089 4.221 4.340 -0.346 0.000 0.273 126 L C 0.455 177.000 176.870 -0.541 0.000 1.195 126 L CA 0.550 55.102 54.840 -0.480 0.000 0.882 126 L CB -0.015 41.722 42.059 -0.536 0.000 1.133 126 L HN -0.077 nan 8.230 nan 0.000 0.483 127 I N 3.326 123.462 120.570 -0.723 0.000 2.447 127 I HA 0.326 4.288 4.170 -0.346 0.000 0.287 127 I C -0.845 174.817 176.117 -0.759 0.000 1.023 127 I CA -0.339 60.643 61.300 -0.530 0.000 1.083 127 I CB 1.616 39.446 38.000 -0.283 0.000 1.245 127 I HN 0.283 nan 8.210 nan 0.000 0.434 128 F N 3.481 123.311 119.950 -0.200 0.000 2.427 128 F HA 0.521 4.843 4.527 -0.342 0.000 0.346 128 F C 0.398 176.122 175.800 -0.126 0.000 1.120 128 F CA -0.554 57.273 58.000 -0.290 0.000 1.033 128 F CB 1.968 40.598 39.000 -0.617 0.000 1.126 128 F HN 0.227 nan 8.300 nan 0.000 0.462 129 T N 3.315 117.858 114.554 -0.018 0.000 2.841 129 T HA 0.396 4.538 4.350 -0.346 0.000 0.285 129 T C -0.458 174.011 174.700 -0.384 0.000 0.991 129 T CA -0.802 61.222 62.100 -0.127 0.000 0.966 129 T CB 1.542 70.328 68.868 -0.137 0.000 0.962 129 T HN 0.522 nan 8.240 nan 0.000 0.438 130 R N 3.410 123.582 120.500 -0.547 0.000 2.357 130 R HA 0.672 4.804 4.340 -0.346 0.000 0.296 130 R C -0.275 175.784 176.300 -0.403 0.000 1.052 130 R CA -0.574 55.009 56.100 -0.862 0.000 0.988 130 R CB 0.374 30.201 30.300 -0.789 0.000 1.025 130 R HN 0.767 nan 8.270 nan 0.000 0.469 131 I N 0.221 120.588 120.570 -0.338 0.000 2.846 131 I HA 0.405 4.367 4.170 -0.346 0.000 0.307 131 I C -0.139 175.915 176.117 -0.105 0.000 1.053 131 I CA -0.806 60.394 61.300 -0.166 0.000 1.050 131 I CB 2.716 40.644 38.000 -0.120 0.000 1.239 131 I HN 0.503 nan 8.210 nan 0.000 0.439 132 S N 1.305 116.976 115.700 -0.049 0.000 2.492 132 S HA 0.215 4.477 4.470 -0.346 0.000 0.218 132 S C 0.425 175.034 174.600 0.015 0.000 1.016 132 S CA 0.113 58.311 58.200 -0.004 0.000 0.916 132 S CB -0.041 63.165 63.200 0.010 0.000 0.791 132 S HN 0.646 nan 8.310 nan 0.000 0.513 133 Q N -0.948 118.855 119.800 0.004 0.000 2.626 133 Q HA 0.570 4.703 4.340 -0.346 0.000 0.300 133 Q C 0.134 176.140 176.000 0.010 0.000 0.988 133 Q CA -0.144 55.670 55.803 0.018 0.000 0.761 133 Q CB 1.248 29.998 28.738 0.020 0.000 1.494 133 Q HN 0.345 nan 8.270 nan 0.000 0.439 134 G N 0.953 109.765 108.800 0.020 0.000 2.681 134 G HA2 -0.174 3.578 3.960 -0.346 0.000 0.220 134 G HA3 -0.174 3.578 3.960 -0.346 0.000 0.220 134 G C -0.989 173.926 174.900 0.025 0.000 1.353 134 G CA -0.575 44.535 45.100 0.017 0.000 0.872 134 G HN 0.387 nan 8.290 nan 0.000 0.557 135 E N 0.891 121.103 120.200 0.021 0.000 2.055 135 E HA 0.598 4.740 4.350 -0.346 0.000 0.274 135 E C 0.758 177.371 176.600 0.021 0.000 0.949 135 E CA 0.431 56.850 56.400 0.031 0.000 0.775 135 E CB 0.966 30.685 29.700 0.033 0.000 1.097 135 E HN 0.984 nan 8.360 nan 0.000 0.404 136 A N 3.122 125.960 122.820 0.029 0.000 2.252 136 A HA 0.253 4.365 4.320 -0.346 0.000 0.305 136 A C 0.896 178.500 177.584 0.032 0.000 1.097 136 A CA -0.445 51.597 52.037 0.009 0.000 0.849 136 A CB 0.570 19.577 19.000 0.013 0.000 1.142 136 A HN 0.450 nan 8.150 nan 0.000 0.499 137 D N -0.261 120.128 120.400 -0.019 0.000 2.117 137 D HA -0.034 4.399 4.640 -0.346 0.000 0.198 137 D C 0.177 176.538 176.300 0.102 0.000 0.982 137 D CA 1.643 55.628 54.000 -0.025 0.000 0.828 137 D CB 0.009 40.609 40.800 -0.333 0.000 0.967 137 D HN 0.462 nan 8.370 nan 0.000 0.464 138 I N 1.983 122.613 120.570 0.100 0.000 2.390 138 I HA 0.116 4.078 4.170 -0.346 0.000 0.283 138 I C -0.240 176.021 176.117 0.241 0.000 1.016 138 I CA -0.572 60.855 61.300 0.211 0.000 1.151 138 I CB 1.192 39.320 38.000 0.213 0.000 1.293 138 I HN -0.256 nan 8.210 nan 0.000 0.458 139 N N 7.340 126.181 118.700 0.235 0.000 2.514 139 N HA 0.506 5.038 4.740 -0.346 0.000 0.277 139 N C -0.667 175.017 175.510 0.290 0.000 1.126 139 N CA -0.001 53.195 53.050 0.243 0.000 0.978 139 N CB 1.989 40.627 38.487 0.252 0.000 1.106 139 N HN 0.442 nan 8.380 nan 0.000 0.461 140 I N 1.398 122.121 120.570 0.254 0.000 2.466 140 I HA 0.586 4.548 4.170 -0.346 0.000 0.289 140 I C -0.340 175.807 176.117 0.050 0.000 1.026 140 I CA -0.547 60.892 61.300 0.231 0.000 1.078 140 I CB 1.786 39.916 38.000 0.216 0.000 1.249 140 I HN 0.447 nan 8.210 nan 0.000 0.429 141 A N 5.249 128.046 122.820 -0.038 0.000 2.612 141 A HA 0.810 4.922 4.320 -0.346 0.000 0.293 141 A C -1.795 175.415 177.584 -0.623 0.000 1.075 141 A CA -0.466 51.344 52.037 -0.378 0.000 0.680 141 A CB 1.110 19.767 19.000 -0.572 0.000 1.279 141 A HN 0.436 nan 8.150 nan 0.000 0.411 142 F N 1.060 120.721 119.950 -0.482 0.000 2.411 142 F HA 0.697 5.010 4.527 -0.357 0.000 0.352 142 F C -0.608 174.975 175.800 -0.361 0.000 1.123 142 F CA 0.047 57.875 58.000 -0.287 0.000 1.044 142 F CB 1.295 40.199 39.000 -0.161 0.000 1.135 142 F HN 0.455 nan 8.300 nan 0.000 0.461 143 Y N 0.643 121.059 120.300 0.192 0.000 2.576 143 Y HA 0.481 4.824 4.550 -0.345 0.000 0.346 143 Y C -0.450 175.564 175.900 0.190 0.000 1.018 143 Y CA -1.523 56.633 58.100 0.093 0.000 1.050 143 Y CB 1.841 40.175 38.460 -0.210 0.000 1.280 143 Y HN 0.464 nan 8.280 nan 0.000 0.474 144 Q N 2.304 122.327 119.800 0.372 0.000 2.309 144 Q HA 0.550 4.682 4.340 -0.346 0.000 0.264 144 Q C -0.138 176.056 176.000 0.323 0.000 1.008 144 Q CA -0.638 55.353 55.803 0.313 0.000 0.853 144 Q CB 1.074 29.940 28.738 0.214 0.000 1.314 144 Q HN 0.680 nan 8.270 nan 0.000 0.448 145 R N 1.111 121.813 120.500 0.337 0.000 3.587 145 R HA -0.232 3.900 4.340 -0.346 0.000 0.556 145 R C -0.676 175.804 176.300 0.300 0.000 0.241 145 R CA 1.846 58.111 56.100 0.276 0.000 1.724 145 R CB -2.274 28.129 30.300 0.170 0.000 0.885 145 R HN 0.850 nan 8.270 nan 0.000 0.613 146 D N 3.336 123.837 120.400 0.168 0.000 2.425 146 D HA 0.092 4.524 4.640 -0.346 0.000 0.247 146 D C 0.992 177.352 176.300 0.100 0.000 1.147 146 D CA 0.538 54.581 54.000 0.071 0.000 0.879 146 D CB 0.133 40.940 40.800 0.011 0.000 1.179 146 D HN 0.575 nan 8.370 nan 0.000 0.456 147 H N 0.466 119.467 119.070 -0.115 0.000 2.885 147 H HA 0.327 4.677 4.556 -0.344 0.000 0.237 147 H C 0.969 176.124 175.328 -0.288 0.000 1.229 147 H CA -0.175 55.717 56.048 -0.259 0.000 0.947 147 H CB 0.050 29.575 29.762 -0.395 0.000 2.223 147 H HN 0.605 nan 8.280 nan 0.000 0.628 148 G N 2.485 111.106 108.800 -0.298 0.000 2.175 148 G HA2 -0.318 3.434 3.960 -0.346 0.000 0.244 148 G HA3 -0.318 3.434 3.960 -0.346 0.000 0.244 148 G C 0.293 175.076 174.900 -0.196 0.000 0.982 148 G CA 0.474 45.442 45.100 -0.220 0.000 0.641 148 G HN 0.591 nan 8.290 nan 0.000 0.527 149 D N -0.594 119.647 120.400 -0.265 0.000 2.538 149 D HA 0.319 4.751 4.640 -0.346 0.000 0.231 149 D C 0.785 177.032 176.300 -0.090 0.000 1.229 149 D CA -0.197 53.742 54.000 -0.102 0.000 0.828 149 D CB -0.457 40.405 40.800 0.102 0.000 1.035 149 D HN 0.269 nan 8.370 nan 0.000 0.495 150 N N -0.505 118.106 118.700 -0.148 0.000 2.732 150 N HA -0.238 4.294 4.740 -0.346 0.000 0.250 150 N C -0.864 174.580 175.510 -0.109 0.000 1.097 150 N CA 1.217 54.203 53.050 -0.108 0.000 0.812 150 N CB -1.346 37.101 38.487 -0.066 0.000 1.148 150 N HN 0.213 nan 8.380 nan 0.000 0.572 151 S N -0.077 115.532 115.700 -0.151 0.000 2.060 151 S HA 0.375 4.637 4.470 -0.346 0.000 0.156 151 S C -2.677 171.879 174.600 -0.073 0.000 1.690 151 S CA -1.231 56.907 58.200 -0.103 0.000 1.238 151 S CB 0.631 63.715 63.200 -0.193 0.000 1.150 151 S HN 0.202 nan 8.310 nan 0.000 0.437 152 P HA 0.181 nan 4.420 nan 0.000 0.269 152 P C -0.330 177.019 177.300 0.081 0.000 1.209 152 P CA -0.302 62.803 63.100 0.007 0.000 0.776 152 P CB 0.388 32.106 31.700 0.030 0.000 0.876 153 F N 1.598 121.697 119.950 0.249 0.000 2.375 153 F HA 0.137 4.465 4.527 -0.331 0.000 0.313 153 F C 1.622 177.469 175.800 0.078 0.000 1.176 153 F CA -0.032 58.039 58.000 0.117 0.000 1.142 153 F CB 0.118 39.151 39.000 0.055 0.000 1.275 153 F HN 0.325 nan 8.300 nan 0.000 0.544 154 D N -0.900 119.665 120.400 0.274 0.000 2.593 154 D HA 0.363 4.796 4.640 -0.346 0.000 0.241 154 D C 0.708 177.056 176.300 0.080 0.000 1.257 154 D CA 0.246 54.329 54.000 0.137 0.000 0.828 154 D CB -0.051 40.806 40.800 0.096 0.000 1.049 154 D HN 0.751 nan 8.370 nan 0.000 0.490 155 G N 1.001 109.850 108.800 0.081 0.000 2.741 155 G HA2 -0.204 3.548 3.960 -0.346 0.000 0.222 155 G HA3 -0.204 3.548 3.960 -0.346 0.000 0.222 155 G C -2.594 172.294 174.900 -0.020 0.000 1.364 155 G CA -0.860 44.261 45.100 0.035 0.000 0.866 155 G HN 0.243 nan 8.290 nan 0.000 0.555 156 P HA 0.100 nan 4.420 nan 0.000 0.263 156 P C 0.674 177.944 177.300 -0.050 0.000 1.175 156 P CA 1.032 64.104 63.100 -0.047 0.000 0.761 156 P CB 0.179 31.866 31.700 -0.022 0.000 0.794 157 N N 1.001 119.656 118.700 -0.075 0.000 4.875 157 N HA -0.256 4.276 4.740 -0.346 0.000 0.299 157 N C 0.888 176.304 175.510 -0.157 0.000 0.905 157 N CA 1.574 54.578 53.050 -0.076 0.000 1.035 157 N CB -1.524 36.996 38.487 0.054 0.000 0.829 157 N HN 0.795 nan 8.380 nan 0.000 0.545 158 G N -0.010 108.726 108.800 -0.107 0.000 2.561 158 G HA2 -0.314 3.439 3.960 -0.346 0.000 0.289 158 G HA3 -0.314 3.439 3.960 -0.346 0.000 0.289 158 G C -0.112 174.700 174.900 -0.147 0.000 1.169 158 G CA 0.460 45.509 45.100 -0.085 0.000 0.980 158 G HN 0.765 nan 8.290 nan 0.000 0.550 159 I N 2.697 123.217 120.570 -0.084 0.000 2.587 159 I HA 0.177 4.139 4.170 -0.346 0.000 0.284 159 I C 1.798 177.781 176.117 -0.223 0.000 1.134 159 I CA 0.401 61.665 61.300 -0.059 0.000 1.410 159 I CB 0.527 38.600 38.000 0.122 0.000 1.392 159 I HN 0.465 nan 8.210 nan 0.000 0.545 160 L N 5.354 126.407 121.223 -0.283 0.000 2.357 160 L HA 0.340 4.472 4.340 -0.346 0.000 0.211 160 L C 0.858 177.559 176.870 -0.281 0.000 1.075 160 L CA 0.366 54.969 54.840 -0.394 0.000 0.830 160 L CB -0.079 41.701 42.059 -0.465 0.000 0.996 160 L HN 0.794 nan 8.230 nan 0.000 0.467 161 A N -0.991 121.714 122.820 -0.192 0.000 2.483 161 A HA 0.590 4.702 4.320 -0.346 0.000 0.294 161 A C -1.585 176.016 177.584 0.028 0.000 1.077 161 A CA -0.552 51.344 52.037 -0.236 0.000 0.633 161 A CB 0.906 19.581 19.000 -0.542 0.000 1.318 161 A HN 0.351 nan 8.150 nan 0.000 0.455 162 H N -1.729 117.357 119.070 0.028 0.000 3.037 162 H HA 0.821 5.171 4.556 -0.343 0.000 0.336 162 H C -0.852 174.377 175.328 -0.166 0.000 1.323 162 H CA -0.628 55.383 56.048 -0.061 0.000 1.159 162 H CB 1.429 31.149 29.762 -0.070 0.000 1.882 162 H HN 1.809 nan 8.280 nan 0.000 0.535 163 A N 1.708 124.510 122.820 -0.031 0.000 2.515 163 A HA 0.590 4.703 4.320 -0.346 0.000 0.298 163 A C -1.815 175.655 177.584 -0.191 0.000 1.059 163 A CA -0.743 51.285 52.037 -0.015 0.000 0.698 163 A CB 1.475 20.538 19.000 0.106 0.000 1.289 163 A HN 0.394 nan 8.150 nan 0.000 0.404 164 F N 1.543 121.433 119.950 -0.101 0.000 2.385 164 F HA 0.366 4.685 4.527 -0.346 0.000 0.336 164 F C 1.208 176.961 175.800 -0.079 0.000 1.100 164 F CA -0.091 57.836 58.000 -0.122 0.000 1.116 164 F CB 1.049 39.978 39.000 -0.118 0.000 1.166 164 F HN 0.493 nan 8.300 nan 0.000 0.511 165 Q N 2.679 122.490 119.800 0.018 0.000 2.474 165 Q HA 0.121 4.254 4.340 -0.346 0.000 0.256 165 Q C -2.241 173.654 176.000 -0.175 0.000 1.048 165 Q CA -1.533 54.230 55.803 -0.066 0.000 0.922 165 Q CB -0.100 28.573 28.738 -0.108 0.000 1.288 165 Q HN 0.272 nan 8.270 nan 0.000 0.484 166 P HA 0.050 nan 4.420 nan 0.000 0.263 166 P C -0.352 176.467 177.300 -0.801 0.000 1.175 166 P CA 0.820 63.267 63.100 -1.089 0.000 0.761 166 P CB 0.329 31.235 31.700 -1.323 0.000 0.794 167 G N 1.734 109.981 108.800 -0.922 0.000 2.321 167 G HA2 0.384 4.136 3.960 -0.346 0.000 0.298 167 G HA3 0.384 4.136 3.960 -0.346 0.000 0.298 167 G C -1.640 173.183 174.900 -0.128 0.000 1.385 167 G CA -0.882 43.990 45.100 -0.380 0.000 0.856 167 G HN 0.519 nan 8.290 nan 0.000 0.584 168 Q N -0.096 119.692 119.800 -0.020 0.000 2.396 168 Q HA 0.671 4.803 4.340 -0.346 0.000 0.221 168 Q C 1.268 177.282 176.000 0.023 0.000 1.025 168 Q CA 0.675 56.513 55.803 0.058 0.000 0.946 168 Q CB 0.858 29.620 28.738 0.041 0.000 1.224 168 Q HN 2.527 nan 8.270 nan 0.000 0.539 169 G N 0.918 109.741 108.800 0.038 0.000 2.574 169 G HA2 -0.405 3.347 3.960 -0.346 0.000 0.301 169 G HA3 -0.405 3.347 3.960 -0.346 0.000 0.301 169 G C 0.606 175.486 174.900 -0.033 0.000 1.166 169 G CA 0.402 45.501 45.100 -0.002 0.000 0.971 169 G HN 0.960 nan 8.290 nan 0.000 0.542 170 I N 3.905 124.390 120.570 -0.141 0.000 2.676 170 I HA 0.293 4.256 4.170 -0.346 0.000 0.259 170 I C 2.129 178.075 176.117 -0.285 0.000 1.194 170 I CA 1.499 62.603 61.300 -0.326 0.000 1.473 170 I CB -0.880 36.725 38.000 -0.659 0.000 1.096 170 I HN 0.979 nan 8.210 nan 0.000 0.443 171 G N 0.018 108.749 108.800 -0.116 0.000 2.321 171 G HA2 0.319 4.071 3.960 -0.346 0.000 0.237 171 G HA3 0.319 4.071 3.960 -0.346 0.000 0.237 171 G C 1.128 176.104 174.900 0.127 0.000 1.282 171 G CA 0.145 45.231 45.100 -0.024 0.000 0.886 171 G HN 0.927 nan 8.290 nan 0.000 0.528 172 G N 2.141 111.059 108.800 0.196 0.000 2.267 172 G HA2 -0.282 3.470 3.960 -0.346 0.000 0.257 172 G HA3 -0.282 3.470 3.960 -0.346 0.000 0.257 172 G C 0.327 175.444 174.900 0.361 0.000 0.998 172 G CA 0.502 45.856 45.100 0.425 0.000 0.620 172 G HN 0.829 nan 8.290 nan 0.000 0.529 173 D N 1.253 121.797 120.400 0.241 0.000 2.414 173 D HA 0.568 5.000 4.640 -0.346 0.000 0.242 173 D C 0.536 176.923 176.300 0.144 0.000 1.129 173 D CA 1.147 55.248 54.000 0.169 0.000 0.885 173 D CB 1.278 42.092 40.800 0.023 0.000 1.198 173 D HN 0.873 nan 8.370 nan 0.000 0.437 174 A N 2.723 125.627 122.820 0.140 0.000 2.330 174 A HA 0.521 4.633 4.320 -0.346 0.000 0.313 174 A C -0.989 176.631 177.584 0.061 0.000 1.124 174 A CA -0.739 51.336 52.037 0.063 0.000 0.774 174 A CB 0.856 19.990 19.000 0.223 0.000 1.198 174 A HN 0.508 nan 8.150 nan 0.000 0.465 175 H N 1.092 120.183 119.070 0.034 0.000 2.495 175 H HA 0.644 4.991 4.556 -0.349 0.000 0.348 175 H C -1.460 173.667 175.328 -0.335 0.000 1.113 175 H CA -0.972 55.100 56.048 0.041 0.000 1.195 175 H CB 1.208 31.191 29.762 0.370 0.000 1.521 175 H HN 0.512 nan 8.280 nan 0.000 0.509 176 F N 0.367 120.213 119.950 -0.175 0.000 2.495 176 F HA 0.132 4.443 4.527 -0.359 0.000 0.327 176 F C 0.764 176.317 175.800 -0.410 0.000 1.103 176 F CA -1.015 56.738 58.000 -0.411 0.000 0.949 176 F CB 1.204 39.639 39.000 -0.941 0.000 1.142 176 F HN 0.367 nan 8.300 nan 0.000 0.457 177 D N 2.207 122.241 120.400 -0.609 0.000 2.363 177 D HA 0.143 4.575 4.640 -0.346 0.000 0.263 177 D C 0.949 177.355 176.300 0.176 0.000 1.258 177 D CA 0.297 53.871 54.000 -0.710 0.000 0.907 177 D CB 1.386 41.676 40.800 -0.851 0.000 1.107 177 D HN 0.703 nan 8.370 nan 0.000 0.495 178 A N 4.288 127.251 122.820 0.238 0.000 2.172 178 A HA -0.131 3.981 4.320 -0.346 0.000 0.216 178 A C 1.622 179.330 177.584 0.206 0.000 1.154 178 A CA 0.900 53.145 52.037 0.346 0.000 0.701 178 A CB -0.118 19.046 19.000 0.273 0.000 0.789 178 A HN 0.686 nan 8.150 nan 0.000 0.465 179 E N 0.244 120.499 120.200 0.092 0.000 2.489 179 E HA 0.018 4.160 4.350 -0.346 0.000 0.193 179 E C -0.262 176.291 176.600 -0.079 0.000 1.057 179 E CA -0.129 56.282 56.400 0.018 0.000 0.866 179 E CB 0.228 29.937 29.700 0.015 0.000 0.916 179 E HN 0.574 nan 8.360 nan 0.000 0.500 180 E N 0.877 120.965 120.200 -0.186 0.000 2.318 180 E HA 0.139 4.281 4.350 -0.346 0.000 0.265 180 E C -0.266 176.035 176.600 -0.499 0.000 1.069 180 E CA -0.095 56.025 56.400 -0.467 0.000 0.893 180 E CB 1.287 30.359 29.700 -1.046 0.000 1.076 180 E HN -0.182 nan 8.360 nan 0.000 0.414 181 T N 2.384 116.711 114.554 -0.378 0.000 2.863 181 T HA 0.158 4.300 4.350 -0.346 0.000 0.299 181 T C -0.429 174.095 174.700 -0.294 0.000 0.973 181 T CA -0.317 61.635 62.100 -0.248 0.000 0.994 181 T CB -0.375 68.387 68.868 -0.176 0.000 0.961 181 T HN 0.176 nan 8.240 nan 0.000 0.552 182 W N 2.963 124.276 121.300 0.021 0.000 2.272 182 W HA 0.446 4.925 4.660 -0.301 0.000 0.318 182 W C 1.129 177.640 176.519 -0.014 0.000 1.255 182 W CA -0.605 56.758 57.345 0.030 0.000 1.200 182 W CB 0.725 30.202 29.460 0.029 0.000 1.170 182 W HN 0.539 nan 8.180 nan 0.000 0.549 183 T N -1.302 113.390 114.554 0.230 0.000 2.804 183 T HA 0.387 4.529 4.350 -0.346 0.000 0.290 183 T C -0.182 174.558 174.700 0.067 0.000 1.099 183 T CA -1.083 61.066 62.100 0.081 0.000 1.011 183 T CB 1.414 70.267 68.868 -0.025 0.000 1.291 183 T HN 0.590 nan 8.240 nan 0.000 0.523 184 N N -0.618 118.078 118.700 -0.006 0.000 2.433 184 N HA 0.333 4.865 4.740 -0.346 0.000 0.270 184 N C 0.155 175.603 175.510 -0.104 0.000 1.354 184 N CA -0.627 52.404 53.050 -0.031 0.000 0.889 184 N CB 0.851 39.325 38.487 -0.022 0.000 1.285 184 N HN 0.872 nan 8.380 nan 0.000 0.503 185 T N -3.504 110.942 114.554 -0.179 0.000 2.645 185 T HA 0.284 4.426 4.350 -0.346 0.000 0.273 185 T C 1.040 175.418 174.700 -0.536 0.000 0.960 185 T CA -0.093 61.866 62.100 -0.236 0.000 1.051 185 T CB 0.951 69.743 68.868 -0.127 0.000 1.366 185 T HN 0.029 nan 8.240 nan 0.000 0.536 186 S N -0.215 115.252 115.700 -0.388 0.000 2.562 186 S HA 0.375 4.637 4.470 -0.346 0.000 0.221 186 S C 1.184 175.658 174.600 -0.209 0.000 0.975 186 S CA -0.078 57.880 58.200 -0.404 0.000 0.918 186 S CB -0.976 62.290 63.200 0.109 0.000 0.772 186 S HN 1.157 nan 8.310 nan 0.000 0.531 187 A N 2.516 125.225 122.820 -0.185 0.000 2.540 187 A HA 0.253 4.365 4.320 -0.346 0.000 0.239 187 A C 0.404 177.866 177.584 -0.203 0.000 1.061 187 A CA -0.457 51.486 52.037 -0.156 0.000 0.758 187 A CB -0.324 18.593 19.000 -0.138 0.000 0.991 187 A HN 0.376 nan 8.150 nan 0.000 0.502 188 N N 1.309 119.829 118.700 -0.299 0.000 2.030 188 N HA -0.083 4.449 4.740 -0.346 0.000 0.292 188 N C -0.752 174.315 175.510 -0.739 0.000 1.315 188 N CA 1.616 54.281 53.050 -0.642 0.000 0.810 188 N CB -0.867 36.970 38.487 -1.082 0.000 1.048 188 N HN 0.606 nan 8.380 nan 0.000 0.492 189 Y N -1.667 118.529 120.300 -0.173 0.000 2.991 189 Y HA -0.284 4.323 4.550 0.095 0.000 0.124 189 Y C 0.739 176.677 175.900 0.063 0.000 2.010 189 Y CA -0.504 57.408 58.100 -0.312 0.000 1.007 189 Y CB -1.415 36.623 38.460 -0.703 0.000 1.603 189 Y HN 0.542 nan 8.280 nan 0.000 0.346 190 N N 2.687 121.607 118.700 0.367 0.000 2.420 190 N HA 0.063 4.595 4.740 -0.346 0.000 0.262 190 N C 0.825 176.601 175.510 0.444 0.000 1.144 190 N CA -0.144 53.065 53.050 0.264 0.000 0.952 190 N CB 1.128 39.648 38.487 0.055 0.000 1.081 190 N HN 0.605 nan 8.380 nan 0.000 0.480 191 L N 6.659 128.133 121.223 0.418 0.000 2.013 191 L HA -0.141 3.992 4.340 -0.346 0.000 0.212 191 L C 1.908 178.849 176.870 0.119 0.000 1.073 191 L CA 1.775 56.756 54.840 0.235 0.000 0.753 191 L CB -1.147 40.929 42.059 0.030 0.000 0.890 191 L HN 0.681 nan 8.230 nan 0.000 0.432 192 F N -0.399 119.575 119.950 0.040 0.000 2.065 192 F HA -0.280 4.032 4.527 -0.358 0.000 0.298 192 F C 2.167 178.017 175.800 0.083 0.000 1.112 192 F CA 2.174 60.181 58.000 0.012 0.000 1.212 192 F CB -0.777 38.227 39.000 0.006 0.000 0.975 192 F HN 0.194 nan 8.300 nan 0.000 0.476 193 L N 0.231 121.409 121.223 -0.075 0.000 2.017 193 L HA -0.125 4.007 4.340 -0.346 0.000 0.208 193 L C 2.297 179.190 176.870 0.039 0.000 1.073 193 L CA 1.773 56.549 54.840 -0.106 0.000 0.745 193 L CB -1.096 41.171 42.059 0.348 0.000 0.894 193 L HN 0.113 nan 8.230 nan 0.000 0.432 194 V N 0.179 120.236 119.914 0.238 0.000 2.287 194 V HA -0.312 3.600 4.120 -0.346 0.000 0.248 194 V C 2.812 178.961 176.094 0.091 0.000 1.053 194 V CA 1.747 64.201 62.300 0.256 0.000 1.027 194 V CB -1.427 30.656 31.823 0.433 0.000 0.646 194 V HN 0.619 nan 8.190 nan 0.000 0.447 195 A N -0.109 122.676 122.820 -0.058 0.000 1.902 195 A HA -0.113 3.999 4.320 -0.346 0.000 0.217 195 A C 2.430 179.544 177.584 -0.783 0.000 1.181 195 A CA 2.088 53.829 52.037 -0.493 0.000 0.623 195 A CB -0.800 17.779 19.000 -0.703 0.000 0.818 195 A HN 0.582 nan 8.150 nan 0.000 0.443 196 A N -0.860 121.698 122.820 -0.436 0.000 1.908 196 A HA -0.200 3.912 4.320 -0.346 0.000 0.218 196 A C 2.014 179.693 177.584 0.158 0.000 1.181 196 A CA 2.171 54.114 52.037 -0.158 0.000 0.627 196 A CB -0.906 17.847 19.000 -0.412 0.000 0.818 196 A HN 0.800 nan 8.150 nan 0.000 0.445 197 H N -0.335 118.725 119.070 -0.017 0.000 2.293 197 H HA -0.100 4.255 4.556 -0.335 0.000 0.300 197 H C 2.009 177.341 175.328 0.007 0.000 1.082 197 H CA 1.914 58.005 56.048 0.072 0.000 1.308 197 H CB 0.043 29.852 29.762 0.079 0.000 1.375 197 H HN 0.361 nan 8.280 nan 0.000 0.495 198 E N 0.160 120.382 120.200 0.037 0.000 2.085 198 E HA -0.158 3.985 4.350 -0.346 0.000 0.194 198 E C 2.081 178.697 176.600 0.026 0.000 0.994 198 E CA 0.781 57.179 56.400 -0.004 0.000 0.801 198 E CB -0.455 29.111 29.700 -0.224 0.000 0.743 198 E HN 0.511 nan 8.360 nan 0.000 0.453 199 F N 0.676 120.587 119.950 -0.065 0.000 2.333 199 F HA -0.006 4.320 4.527 -0.335 0.000 0.300 199 F C 2.404 177.969 175.800 -0.392 0.000 1.083 199 F CA 0.835 58.727 58.000 -0.181 0.000 1.395 199 F CB -1.350 37.468 39.000 -0.302 0.000 1.056 199 F HN 0.059 nan 8.300 nan 0.000 0.529 200 G N -0.709 107.924 108.800 -0.279 0.000 2.418 200 G HA2 -0.230 3.522 3.960 -0.346 0.000 0.217 200 G HA3 -0.230 3.522 3.960 -0.346 0.000 0.217 200 G C 1.621 176.279 174.900 -0.402 0.000 1.158 200 G CA 0.809 45.482 45.100 -0.711 0.000 0.771 200 G HN 0.333 nan 8.290 nan 0.000 0.545 201 H N 0.786 119.758 119.070 -0.164 0.000 2.357 201 H HA 0.027 4.374 4.556 -0.349 0.000 0.301 201 H C 2.974 178.286 175.328 -0.027 0.000 1.082 201 H CA 1.313 57.292 56.048 -0.114 0.000 1.342 201 H CB -0.427 29.265 29.762 -0.116 0.000 1.389 201 H HN 0.270 nan 8.280 nan 0.000 0.511 202 S N 0.484 116.299 115.700 0.191 0.000 2.440 202 S HA -0.052 4.210 4.470 -0.346 0.000 0.238 202 S C 2.107 176.923 174.600 0.360 0.000 1.010 202 S CA 0.630 59.003 58.200 0.289 0.000 0.972 202 S CB -0.080 63.346 63.200 0.378 0.000 0.774 202 S HN 0.286 nan 8.310 nan 0.000 0.501 203 L N -0.140 121.202 121.223 0.197 0.000 2.607 203 L HA 0.303 4.435 4.340 -0.346 0.000 0.228 203 L C 1.560 178.572 176.870 0.236 0.000 1.123 203 L CA 0.373 55.393 54.840 0.300 0.000 0.890 203 L CB 0.043 42.140 42.059 0.063 0.000 1.103 203 L HN 0.461 nan 8.230 nan 0.000 0.468 204 G N 0.241 109.077 108.800 0.061 0.000 2.168 204 G HA2 -0.191 3.561 3.960 -0.346 0.000 0.197 204 G HA3 -0.191 3.561 3.960 -0.346 0.000 0.197 204 G C -0.010 174.875 174.900 -0.024 0.000 0.997 204 G CA -0.549 44.548 45.100 -0.004 0.000 0.658 204 G HN 0.118 nan 8.290 nan 0.000 0.513 205 L N 0.788 121.983 121.223 -0.046 0.000 2.357 205 L HA 0.770 4.902 4.340 -0.346 0.000 0.273 205 L C 0.950 177.826 176.870 0.010 0.000 1.080 205 L CA -0.233 54.579 54.840 -0.047 0.000 0.803 205 L CB 1.562 43.555 42.059 -0.110 0.000 1.174 205 L HN 0.331 nan 8.230 nan 0.000 0.443 206 A N 1.643 124.482 122.820 0.032 0.000 2.263 206 A HA 0.462 4.575 4.320 -0.346 0.000 0.318 206 A C -0.450 177.214 177.584 0.133 0.000 1.111 206 A CA -0.499 51.576 52.037 0.064 0.000 0.901 206 A CB 0.329 19.344 19.000 0.024 0.000 1.280 206 A HN 0.786 nan 8.150 nan 0.000 0.503 207 H N -0.442 118.709 119.070 0.135 0.000 2.757 207 H HA 0.352 4.701 4.556 -0.344 0.000 0.370 207 H C 0.259 175.642 175.328 0.091 0.000 1.172 207 H CA 0.669 56.788 56.048 0.118 0.000 1.426 207 H CB 0.772 30.598 29.762 0.107 0.000 1.438 207 H HN 0.570 nan 8.280 nan 0.000 0.612 208 S N 0.127 115.974 115.700 0.246 0.000 2.532 208 S HA 0.125 4.387 4.470 -0.346 0.000 0.301 208 S C 0.907 175.639 174.600 0.219 0.000 1.083 208 S CA -0.417 57.901 58.200 0.197 0.000 1.025 208 S CB 1.245 64.561 63.200 0.193 0.000 1.056 208 S HN 0.722 nan 8.310 nan 0.000 0.494 209 S N 1.862 117.675 115.700 0.189 0.000 2.527 209 S HA 0.065 4.327 4.470 -0.346 0.000 0.222 209 S C 0.398 175.157 174.600 0.265 0.000 0.985 209 S CA -0.025 58.306 58.200 0.220 0.000 0.921 209 S CB -0.308 62.973 63.200 0.135 0.000 0.772 209 S HN 0.767 nan 8.310 nan 0.000 0.529 210 D N 3.995 124.511 120.400 0.194 0.000 2.363 210 D HA 0.122 4.554 4.640 -0.346 0.000 0.263 210 D C -1.296 174.988 176.300 -0.027 0.000 1.258 210 D CA -1.741 52.306 54.000 0.079 0.000 0.907 210 D CB 1.476 42.310 40.800 0.057 0.000 1.107 210 D HN 0.132 nan 8.370 nan 0.000 0.495 211 P HA -0.068 nan 4.420 nan 0.000 0.225 211 P C 1.004 177.959 177.300 -0.575 0.000 1.148 211 P CA 0.580 63.130 63.100 -0.918 0.000 0.779 211 P CB 0.301 31.633 31.700 -0.614 0.000 0.780 212 G N -0.643 108.000 108.800 -0.262 0.000 2.986 212 G HA2 0.314 4.066 3.960 -0.346 0.000 0.213 212 G HA3 0.314 4.066 3.960 -0.346 0.000 0.213 212 G C 0.667 175.514 174.900 -0.088 0.000 1.156 212 G CA 0.239 45.238 45.100 -0.169 0.000 0.763 212 G HN 0.446 nan 8.290 nan 0.000 0.547 213 A N 0.247 123.051 122.820 -0.026 0.000 2.407 213 A HA 0.490 4.603 4.320 -0.346 0.000 0.248 213 A C 1.374 179.021 177.584 0.106 0.000 1.082 213 A CA -0.468 51.604 52.037 0.059 0.000 0.785 213 A CB 0.657 19.732 19.000 0.125 0.000 1.020 213 A HN 0.349 nan 8.150 nan 0.000 0.489 214 L N 1.970 123.247 121.223 0.090 0.000 2.131 214 L HA -0.079 4.053 4.340 -0.346 0.000 0.210 214 L C 1.636 178.696 176.870 0.316 0.000 1.092 214 L CA 1.898 56.817 54.840 0.132 0.000 0.759 214 L CB -0.423 41.653 42.059 0.027 0.000 0.903 214 L HN 0.659 nan 8.230 nan 0.000 0.435 215 M N -0.950 118.812 119.600 0.270 0.000 2.568 215 M HA 0.060 4.333 4.480 -0.346 0.000 0.226 215 M C -0.028 176.471 176.300 0.333 0.000 1.148 215 M CA -0.368 55.086 55.300 0.256 0.000 1.007 215 M CB -1.667 31.017 32.600 0.139 0.000 1.651 215 M HN 0.172 nan 8.290 nan 0.000 0.488 216 Y N 2.531 122.919 120.300 0.146 0.000 2.550 216 Y HA 0.073 4.411 4.550 -0.355 0.000 0.343 216 Y C -1.417 174.424 175.900 -0.099 0.000 1.245 216 Y CA -1.040 57.075 58.100 0.026 0.000 1.462 216 Y CB 0.441 38.903 38.460 0.003 0.000 1.340 216 Y HN 0.054 nan 8.280 nan 0.000 0.604 217 P HA -0.069 nan 4.420 nan 0.000 0.223 217 P C -0.934 176.099 177.300 -0.446 0.000 1.151 217 P CA 1.439 64.024 63.100 -0.859 0.000 0.787 217 P CB 0.250 31.509 31.700 -0.735 0.000 0.788 218 N N -0.978 117.539 118.700 -0.306 0.000 2.408 218 N HA 0.186 4.718 4.740 -0.346 0.000 0.280 218 N C -0.909 174.684 175.510 0.139 0.000 1.002 218 N CA -0.809 52.237 53.050 -0.006 0.000 0.907 218 N CB 0.805 39.343 38.487 0.085 0.000 1.161 218 N HN -0.053 nan 8.380 nan 0.000 0.488 219 Y N 2.898 123.192 120.300 -0.010 0.000 2.425 219 Y HA 0.405 4.648 4.550 -0.510 0.000 0.331 219 Y C -0.630 175.335 175.900 0.109 0.000 1.157 219 Y CA -0.584 57.539 58.100 0.038 0.000 1.372 219 Y CB 0.543 39.026 38.460 0.039 0.000 1.253 219 Y HN 0.539 nan 8.280 nan 0.000 0.536 220 A N 7.003 129.536 122.820 -0.479 0.000 2.511 220 A HA 0.341 4.454 4.320 -0.346 0.000 0.292 220 A C -1.976 175.362 177.584 -0.411 0.000 1.045 220 A CA -0.651 51.194 52.037 -0.321 0.000 0.870 220 A CB -0.293 18.657 19.000 -0.083 0.000 1.361 220 A HN 0.708 nan 8.150 nan 0.000 0.396 221 F N 2.669 122.324 119.950 -0.492 0.000 2.472 221 F HA 0.531 4.867 4.527 -0.319 0.000 0.364 221 F C 0.796 176.542 175.800 -0.090 0.000 1.090 221 F CA 0.322 58.174 58.000 -0.247 0.000 1.188 221 F CB 0.641 39.590 39.000 -0.085 0.000 1.105 221 F HN 0.552 nan 8.300 nan 0.000 0.536 222 R N 5.913 126.060 120.500 -0.589 0.000 2.312 222 R HA 0.156 4.288 4.340 -0.346 0.000 0.310 222 R C -0.484 175.495 176.300 -0.534 0.000 1.064 222 R CA -0.624 55.239 56.100 -0.395 0.000 0.983 222 R CB 0.765 30.889 30.300 -0.293 0.000 1.139 222 R HN 0.682 nan 8.270 nan 0.000 0.536 223 E N 1.796 121.817 120.200 -0.299 0.000 2.414 223 E HA 0.076 4.219 4.350 -0.346 0.000 0.263 223 E C -0.376 176.130 176.600 -0.156 0.000 1.000 223 E CA 0.112 56.469 56.400 -0.072 0.000 0.914 223 E CB 1.246 31.076 29.700 0.216 0.000 0.948 223 E HN 0.260 nan 8.360 nan 0.000 0.444 224 T N 1.322 115.741 114.554 -0.225 0.000 2.731 224 T HA 0.256 4.398 4.350 -0.346 0.000 0.300 224 T C 0.509 175.095 174.700 -0.190 0.000 1.283 224 T CA -0.089 61.813 62.100 -0.330 0.000 1.005 224 T CB 1.514 70.035 68.868 -0.579 0.000 1.420 224 T HN 0.436 nan 8.240 nan 0.000 0.503 225 S N 0.982 116.592 115.700 -0.150 0.000 2.317 225 S HA 0.128 4.391 4.470 -0.346 0.000 0.212 225 S C 0.660 175.275 174.600 0.024 0.000 1.030 225 S CA 0.611 58.798 58.200 -0.022 0.000 0.970 225 S CB -0.372 62.811 63.200 -0.029 0.000 0.928 225 S HN 0.706 nan 8.310 nan 0.000 0.451 226 N N 0.179 118.843 118.700 -0.061 0.000 2.392 226 N HA 0.288 4.820 4.740 -0.346 0.000 0.283 226 N C -1.993 173.481 175.510 -0.060 0.000 1.003 226 N CA -0.385 52.680 53.050 0.024 0.000 0.892 226 N CB 0.458 38.950 38.487 0.008 0.000 1.193 226 N HN 0.035 nan 8.380 nan 0.000 0.487 227 Y N 1.657 121.954 120.300 -0.006 0.000 2.341 227 Y HA 0.412 4.750 4.550 -0.354 0.000 0.340 227 Y C 0.573 176.496 175.900 0.037 0.000 0.997 227 Y CA -0.381 57.737 58.100 0.031 0.000 1.149 227 Y CB 0.999 39.519 38.460 0.100 0.000 1.171 227 Y HN 0.566 nan 8.280 nan 0.000 0.494 228 S N 2.259 118.014 115.700 0.092 0.000 2.607 228 S HA 0.578 4.840 4.470 -0.346 0.000 0.273 228 S C -1.450 173.129 174.600 -0.034 0.000 1.148 228 S CA -1.051 57.170 58.200 0.036 0.000 0.833 228 S CB 1.376 64.581 63.200 0.009 0.000 1.130 228 S HN 0.411 nan 8.310 nan 0.000 0.470 229 L N 2.265 123.432 121.223 -0.093 0.000 2.462 229 L HA 0.420 4.552 4.340 -0.346 0.000 0.272 229 L C -2.251 174.562 176.870 -0.095 0.000 1.166 229 L CA -1.071 53.667 54.840 -0.169 0.000 0.880 229 L CB -0.373 41.532 42.059 -0.257 0.000 1.142 229 L HN 0.555 nan 8.230 nan 0.000 0.473 230 P HA 0.032 nan 4.420 nan 0.000 0.269 230 P C 0.066 177.353 177.300 -0.023 0.000 1.215 230 P CA -0.226 62.843 63.100 -0.051 0.000 0.780 230 P CB 0.540 32.213 31.700 -0.045 0.000 0.898 231 Q N 1.509 121.304 119.800 -0.010 0.000 2.181 231 Q HA -0.237 3.895 4.340 -0.346 0.000 0.205 231 Q C 1.507 177.528 176.000 0.035 0.000 0.980 231 Q CA 2.017 57.827 55.803 0.012 0.000 0.862 231 Q CB -0.883 27.861 28.738 0.009 0.000 0.905 231 Q HN 0.487 nan 8.270 nan 0.000 0.429 232 D N -0.540 119.881 120.400 0.035 0.000 2.144 232 D HA -0.168 4.264 4.640 -0.346 0.000 0.199 232 D C 1.021 177.379 176.300 0.098 0.000 0.984 232 D CA 1.537 55.574 54.000 0.061 0.000 0.834 232 D CB -0.021 40.815 40.800 0.060 0.000 0.955 232 D HN 0.327 nan 8.370 nan 0.000 0.465 233 D N -0.297 120.161 120.400 0.096 0.000 2.183 233 D HA -0.072 4.360 4.640 -0.346 0.000 0.203 233 D C 2.234 178.664 176.300 0.216 0.000 0.969 233 D CA 0.448 54.552 54.000 0.172 0.000 0.842 233 D CB 0.106 40.945 40.800 0.065 0.000 0.957 233 D HN 0.400 nan 8.370 nan 0.000 0.484 234 I N 1.504 122.148 120.570 0.123 0.000 2.252 234 I HA -0.219 3.743 4.170 -0.346 0.000 0.245 234 I C 1.918 178.126 176.117 0.152 0.000 1.102 234 I CA 0.943 62.327 61.300 0.140 0.000 1.385 234 I CB -0.092 37.956 38.000 0.080 0.000 1.064 234 I HN -0.175 nan 8.210 nan 0.000 0.414 235 D N 1.027 121.497 120.400 0.117 0.000 2.123 235 D HA -0.146 4.286 4.640 -0.346 0.000 0.196 235 D C 2.161 178.532 176.300 0.119 0.000 0.992 235 D CA 1.619 55.679 54.000 0.100 0.000 0.833 235 D CB -0.558 40.288 40.800 0.077 0.000 0.954 235 D HN 0.406 nan 8.370 nan 0.000 0.455 236 G N 1.273 110.164 108.800 0.152 0.000 2.433 236 G HA2 -0.220 3.532 3.960 -0.346 0.000 0.216 236 G HA3 -0.220 3.532 3.960 -0.346 0.000 0.216 236 G C 1.570 176.573 174.900 0.172 0.000 1.186 236 G CA 0.169 45.362 45.100 0.154 0.000 0.779 236 G HN 0.206 nan 8.290 nan 0.000 0.543 237 I N 0.482 121.220 120.570 0.281 0.000 2.315 237 I HA -0.071 3.891 4.170 -0.346 0.000 0.248 237 I C 2.594 178.874 176.117 0.271 0.000 1.117 237 I CA 1.192 62.690 61.300 0.330 0.000 1.404 237 I CB -0.522 37.790 38.000 0.519 0.000 1.071 237 I HN 0.194 nan 8.210 nan 0.000 0.419 238 Q N 0.594 120.520 119.800 0.211 0.000 2.124 238 Q HA -0.130 4.002 4.340 -0.346 0.000 0.202 238 Q C 2.233 178.290 176.000 0.095 0.000 0.977 238 Q CA 1.720 57.617 55.803 0.156 0.000 0.850 238 Q CB -0.305 28.507 28.738 0.123 0.000 0.901 238 Q HN 0.596 nan 8.270 nan 0.000 0.429 239 A N 0.448 123.309 122.820 0.068 0.000 2.024 239 A HA -0.146 3.966 4.320 -0.346 0.000 0.220 239 A C 1.990 179.547 177.584 -0.045 0.000 1.164 239 A CA 1.097 53.145 52.037 0.018 0.000 0.643 239 A CB -0.416 18.596 19.000 0.019 0.000 0.806 239 A HN 0.322 nan 8.150 nan 0.000 0.451 240 I N -3.497 117.015 120.570 -0.096 0.000 2.556 240 I HA -0.038 3.924 4.170 -0.346 0.000 0.251 240 I C 1.650 177.491 176.117 -0.460 0.000 1.105 240 I CA 0.908 61.997 61.300 -0.351 0.000 1.436 240 I CB -0.002 37.643 38.000 -0.592 0.000 1.139 240 I HN 0.331 nan 8.210 nan 0.000 0.438 241 Y N 0.838 121.177 120.300 0.066 0.000 2.445 241 Y HA 0.480 4.822 4.550 -0.347 0.000 0.247 241 Y C 1.256 177.189 175.900 0.055 0.000 1.129 241 Y CA 0.047 58.185 58.100 0.064 0.000 1.251 241 Y CB 0.124 38.630 38.460 0.077 0.000 1.176 241 Y HN 0.175 nan 8.280 nan 0.000 0.522 242 G N 0.000 108.902 108.800 0.171 0.000 5.446 242 G HA2 0.000 3.752 3.960 -0.346 0.000 0.244 242 G HA3 0.000 3.752 3.960 -0.346 0.000 0.244 242 G CA 0.000 45.174 45.100 0.124 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925