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 1wpl_1_C DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.303 176.300 0.005 0.000 0.893 48 R CA 0.000 56.102 56.100 0.003 0.000 0.921 48 R CB 0.000 30.300 30.300 0.000 0.000 0.687 49 P HA 0.387 nan 4.420 nan 0.000 0.274 49 P C -0.510 176.802 177.300 0.021 0.000 1.237 49 P CA -0.671 62.443 63.100 0.022 0.000 0.793 49 P CB 0.773 32.481 31.700 0.015 0.000 0.977 50 R N 0.596 121.119 120.500 0.039 0.000 2.784 50 R HA 0.294 4.634 4.340 -0.000 0.000 0.266 50 R C 0.322 176.639 176.300 0.027 0.000 1.044 50 R CA 0.130 56.250 56.100 0.034 0.000 1.151 50 R CB 0.299 30.639 30.300 0.067 0.000 1.037 50 R HN 0.786 nan 8.270 nan 0.000 0.478 51 S N 0.570 116.283 115.700 0.023 0.000 2.667 51 S HA 0.244 4.714 4.470 -0.000 0.000 0.292 51 S C 0.333 174.948 174.600 0.025 0.000 1.126 51 S CA -1.011 57.201 58.200 0.020 0.000 0.881 51 S CB 1.804 65.013 63.200 0.014 0.000 1.132 51 S HN 0.615 nan 8.310 nan 0.000 0.492 52 E N 1.189 121.402 120.200 0.023 0.000 2.153 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 52 E C 1.597 178.215 176.600 0.030 0.000 0.988 52 E CA 1.403 57.820 56.400 0.028 0.000 0.811 52 E CB -0.248 29.467 29.700 0.024 0.000 0.746 52 E HN 0.788 nan 8.360 nan 0.000 0.466 53 E N 0.644 120.859 120.200 0.024 0.000 2.047 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 53 E C 1.733 178.349 176.600 0.028 0.000 0.987 53 E CA 0.878 57.292 56.400 0.024 0.000 0.799 53 E CB -0.042 29.669 29.700 0.018 0.000 0.752 53 E HN 0.225 nan 8.360 nan 0.000 0.449 54 D N 0.912 121.326 120.400 0.025 0.000 2.133 54 D HA -0.147 4.492 4.640 -0.000 0.000 0.195 54 D C 1.666 177.987 176.300 0.034 0.000 0.997 54 D CA 0.893 54.907 54.000 0.024 0.000 0.840 54 D CB -0.298 40.514 40.800 0.019 0.000 0.947 54 D HN 0.118 nan 8.370 nan 0.000 0.452 55 N N 1.053 119.779 118.700 0.043 0.000 2.166 55 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 55 N C 1.711 177.262 175.510 0.068 0.000 1.019 55 N CA 0.670 53.754 53.050 0.057 0.000 0.856 55 N CB -0.244 38.280 38.487 0.061 0.000 0.993 55 N HN 0.451 nan 8.380 nan 0.000 0.426 56 E N 0.677 120.915 120.200 0.062 0.000 2.047 56 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 56 E C 2.043 178.690 176.600 0.078 0.000 0.987 56 E CA 0.600 57.045 56.400 0.075 0.000 0.799 56 E CB -0.110 29.623 29.700 0.055 0.000 0.752 56 E HN 0.289 nan 8.360 nan 0.000 0.449 57 L N 1.133 122.389 121.223 0.054 0.000 2.131 57 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 57 L C 1.916 178.812 176.870 0.043 0.000 1.092 57 L CA 0.757 55.625 54.840 0.046 0.000 0.759 57 L CB -0.381 41.696 42.059 0.029 0.000 0.903 57 L HN 0.139 nan 8.230 nan 0.000 0.435 58 N N -0.243 118.481 118.700 0.040 0.000 2.373 58 N HA -0.030 4.709 4.740 -0.000 0.000 0.181 58 N C 1.784 177.308 175.510 0.023 0.000 1.082 58 N CA 0.294 53.358 53.050 0.023 0.000 0.885 58 N CB 0.343 38.839 38.487 0.016 0.000 0.977 58 N HN 0.163 nan 8.380 nan 0.000 0.462 59 L N 2.416 123.679 121.223 0.066 0.000 2.042 59 L HA -0.047 4.292 4.340 -0.000 0.000 0.210 59 L C -0.920 175.920 176.870 -0.050 0.000 1.076 59 L CA 2.097 56.985 54.840 0.080 0.000 0.749 59 L CB -1.255 40.944 42.059 0.234 0.000 0.893 59 L HN 0.005 nan 8.230 nan 0.000 0.432 60 P HA -0.089 nan 4.420 nan 0.000 0.216 60 P C 1.006 178.206 177.300 -0.167 0.000 1.153 60 P CA 1.567 64.613 63.100 -0.090 0.000 0.848 60 P CB -0.098 31.665 31.700 0.104 0.000 0.787 61 N N -0.901 117.745 118.700 -0.090 0.000 2.120 61 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 61 N C 1.651 177.072 175.510 -0.148 0.000 1.024 61 N CA 0.983 53.974 53.050 -0.099 0.000 0.852 61 N CB -0.999 37.450 38.487 -0.063 0.000 1.003 61 N HN 0.078 nan 8.380 nan 0.000 0.424 62 L N 0.373 121.512 121.223 -0.141 0.000 1.989 62 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 62 L C 2.435 179.197 176.870 -0.180 0.000 1.071 62 L CA 1.361 56.111 54.840 -0.150 0.000 0.749 62 L CB -0.673 41.367 42.059 -0.030 0.000 0.890 62 L HN 0.207 nan 8.230 nan 0.000 0.431 63 A N -0.084 122.550 122.820 -0.309 0.000 1.917 63 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 63 A C 2.480 179.872 177.584 -0.320 0.000 1.182 63 A CA 2.081 53.819 52.037 -0.499 0.000 0.633 63 A CB -0.831 17.338 19.000 -1.386 0.000 0.819 63 A HN 0.468 nan 8.150 nan 0.000 0.448 64 A N -0.443 122.215 122.820 -0.270 0.000 1.930 64 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 64 A C 2.487 179.991 177.584 -0.134 0.000 1.175 64 A CA 2.003 53.943 52.037 -0.161 0.000 0.627 64 A CB -0.915 18.014 19.000 -0.119 0.000 0.815 64 A HN 1.062 nan 8.150 nan 0.000 0.443 65 A N -1.405 121.304 122.820 -0.185 0.000 1.898 65 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 65 A C 2.097 179.552 177.584 -0.215 0.000 1.181 65 A CA 1.413 53.314 52.037 -0.226 0.000 0.620 65 A CB -0.813 17.987 19.000 -0.334 0.000 0.819 65 A HN 0.610 nan 8.150 nan 0.000 0.442 66 Y N -0.409 119.834 120.300 -0.095 0.000 2.242 66 Y HA -0.164 4.385 4.550 -0.000 0.000 0.291 66 Y C 3.177 179.036 175.900 -0.068 0.000 1.137 66 Y CA 1.255 59.310 58.100 -0.074 0.000 1.181 66 Y CB -0.082 38.322 38.460 -0.093 0.000 0.989 66 Y HN 0.389 nan 8.280 nan 0.000 0.527 67 S N -0.867 114.861 115.700 0.046 0.000 2.382 67 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 67 S C 2.360 176.968 174.600 0.014 0.000 1.027 67 S CA 1.484 59.694 58.200 0.016 0.000 0.991 67 S CB -0.581 62.605 63.200 -0.023 0.000 0.823 67 S HN 0.464 nan 8.310 nan 0.000 0.469 68 S N 0.610 116.305 115.700 -0.009 0.000 2.368 68 S HA -0.003 4.466 4.470 -0.000 0.000 0.224 68 S C 1.812 176.416 174.600 0.006 0.000 1.029 68 S CA 1.269 59.462 58.200 -0.011 0.000 0.988 68 S CB -0.556 62.622 63.200 -0.036 0.000 0.838 68 S HN 0.610 nan 8.310 nan 0.000 0.462 69 I N 1.404 121.984 120.570 0.017 0.000 2.208 69 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 69 I C 2.287 178.436 176.117 0.054 0.000 1.097 69 I CA 1.156 62.482 61.300 0.043 0.000 1.363 69 I CB -0.430 37.624 38.000 0.091 0.000 1.051 69 I HN 0.324 nan 8.210 nan 0.000 0.413 70 L N 0.146 121.407 121.223 0.062 0.000 2.013 70 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 70 L C 2.818 179.708 176.870 0.033 0.000 1.073 70 L CA 1.607 56.477 54.840 0.049 0.000 0.753 70 L CB -0.660 41.426 42.059 0.045 0.000 0.890 70 L HN 0.196 nan 8.230 nan 0.000 0.432 71 R N -0.471 120.045 120.500 0.026 0.000 2.081 71 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 71 R C 2.390 178.701 176.300 0.018 0.000 1.131 71 R CA 1.627 57.739 56.100 0.020 0.000 0.960 71 R CB -0.372 29.937 30.300 0.014 0.000 0.856 71 R HN 0.291 nan 8.270 nan 0.000 0.436 72 S N 1.058 116.769 115.700 0.018 0.000 2.469 72 S HA -0.028 4.442 4.470 -0.000 0.000 0.238 72 S C 1.790 176.402 174.600 0.021 0.000 0.998 72 S CA 0.764 58.974 58.200 0.016 0.000 0.957 72 S CB -0.030 63.178 63.200 0.014 0.000 0.764 72 S HN 0.247 nan 8.310 nan 0.000 0.514 73 L N 0.023 121.261 121.223 0.026 0.000 2.375 73 L HA 0.204 4.544 4.340 -0.000 0.000 0.215 73 L C 1.839 178.723 176.870 0.022 0.000 1.108 73 L CA 0.658 55.515 54.840 0.027 0.000 0.830 73 L CB -0.181 41.898 42.059 0.034 0.000 0.959 73 L HN 0.521 nan 8.230 nan 0.000 0.457 74 G N -0.897 107.915 108.800 0.020 0.000 2.192 74 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.193 74 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.193 74 G C 0.153 175.063 174.900 0.017 0.000 0.999 74 G CA -0.487 44.623 45.100 0.017 0.000 0.659 74 G HN 0.146 nan 8.290 nan 0.000 0.503 75 E N 0.499 120.711 120.200 0.020 0.000 2.312 75 E HA 0.466 4.816 4.350 -0.000 0.000 0.259 75 E C -0.697 175.915 176.600 0.019 0.000 1.122 75 E CA -0.393 56.019 56.400 0.020 0.000 0.922 75 E CB 1.190 30.904 29.700 0.022 0.000 1.109 75 E HN 0.219 nan 8.360 nan 0.000 0.442 76 D N 0.932 121.344 120.400 0.019 0.000 2.427 76 D HA 0.244 4.884 4.640 -0.000 0.000 0.226 76 D C -2.109 174.204 176.300 0.023 0.000 1.076 76 D CA -2.195 51.817 54.000 0.019 0.000 0.849 76 D CB 1.306 42.117 40.800 0.017 0.000 1.052 76 D HN -0.089 nan 8.370 nan 0.000 0.515 77 P HA -0.103 nan 4.420 nan 0.000 0.228 77 P C 0.887 178.208 177.300 0.035 0.000 1.151 77 P CA 0.768 63.886 63.100 0.031 0.000 0.770 77 P CB 0.331 32.050 31.700 0.032 0.000 0.786 78 Q N -1.350 118.468 119.800 0.029 0.000 2.302 78 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 78 Q C 1.080 177.095 176.000 0.025 0.000 0.936 78 Q CA 0.330 56.150 55.803 0.029 0.000 0.886 78 Q CB -0.428 28.324 28.738 0.024 0.000 0.986 78 Q HN 0.278 nan 8.270 nan 0.000 0.487 79 R N 2.067 122.579 120.500 0.021 0.000 2.538 79 R HA -0.150 4.190 4.340 -0.000 0.000 0.273 79 R C 1.103 177.414 176.300 0.018 0.000 0.967 79 R CA 0.296 56.407 56.100 0.018 0.000 1.101 79 R CB 0.594 30.903 30.300 0.016 0.000 0.908 79 R HN 0.106 nan 8.270 nan 0.000 0.411 80 Q N 3.606 123.415 119.800 0.014 0.000 2.007 80 Q HA -0.193 4.146 4.340 -0.000 0.000 0.214 80 Q C 1.552 177.561 176.000 0.014 0.000 1.031 80 Q CA 2.791 58.601 55.803 0.013 0.000 0.886 80 Q CB -0.888 27.855 28.738 0.008 0.000 0.992 80 Q HN 0.912 nan 8.270 nan 0.000 0.415 81 G N -1.184 107.623 108.800 0.011 0.000 2.882 81 G HA2 0.044 4.004 3.960 -0.000 0.000 0.206 81 G HA3 0.044 4.004 3.960 -0.000 0.000 0.206 81 G C 0.645 175.552 174.900 0.013 0.000 1.155 81 G CA 0.310 45.415 45.100 0.009 0.000 0.800 81 G HN 0.318 nan 8.290 nan 0.000 0.524 82 L N -0.412 120.823 121.223 0.020 0.000 2.966 82 L HA 0.469 4.809 4.340 -0.000 0.000 0.262 82 L C 2.174 179.069 176.870 0.041 0.000 1.165 82 L CA 0.198 55.053 54.840 0.025 0.000 0.978 82 L CB 0.085 42.158 42.059 0.023 0.000 1.337 82 L HN 0.097 nan 8.230 nan 0.000 0.563 83 L N -0.386 120.864 121.223 0.046 0.000 1.955 83 L HA -0.242 4.097 4.340 -0.000 0.000 0.213 83 L C 1.886 178.823 176.870 0.112 0.000 1.072 83 L CA 1.584 56.465 54.840 0.068 0.000 0.755 83 L CB -0.323 41.768 42.059 0.053 0.000 0.888 83 L HN 0.199 nan 8.230 nan 0.000 0.432 84 K N -0.868 119.594 120.400 0.102 0.000 2.525 84 K HA -0.017 4.303 4.320 -0.000 0.000 0.192 84 K C 1.806 178.500 176.600 0.156 0.000 1.029 84 K CA 0.596 56.979 56.287 0.161 0.000 1.029 84 K CB -0.036 32.517 32.500 0.088 0.000 0.814 84 K HN 0.341 nan 8.250 nan 0.000 0.503 85 T N 1.815 116.416 114.554 0.080 0.000 2.665 85 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 85 T C -1.020 173.672 174.700 -0.013 0.000 1.035 85 T CA 1.248 63.359 62.100 0.019 0.000 1.151 85 T CB -0.938 67.928 68.868 -0.004 0.000 0.862 85 T HN 0.141 nan 8.240 nan 0.000 0.438 86 P HA -0.107 nan 4.420 nan 0.000 0.217 86 P C 0.598 177.763 177.300 -0.226 0.000 1.148 86 P CA 1.144 64.179 63.100 -0.108 0.000 0.828 86 P CB -0.159 31.442 31.700 -0.165 0.000 0.783 87 W N -0.890 120.415 121.300 0.008 0.000 2.481 87 W HA 0.107 4.767 4.660 -0.000 0.000 0.293 87 W C 2.576 179.067 176.519 -0.046 0.000 1.201 87 W CA 0.447 57.791 57.345 -0.001 0.000 1.328 87 W CB -0.643 28.813 29.460 -0.007 0.000 1.112 87 W HN -0.202 nan 8.180 nan 0.000 0.546 88 R N 0.230 120.804 120.500 0.123 0.000 2.092 88 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 88 R C 2.312 178.540 176.300 -0.120 0.000 1.119 88 R CA 1.498 57.598 56.100 -0.000 0.000 0.970 88 R CB -0.815 29.475 30.300 -0.016 0.000 0.864 88 R HN 0.145 nan 8.270 nan 0.000 0.440 89 A N 1.231 123.916 122.820 -0.225 0.000 1.898 89 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 89 A C 2.363 179.703 177.584 -0.407 0.000 1.181 89 A CA 1.554 53.301 52.037 -0.483 0.000 0.620 89 A CB -0.601 17.824 19.000 -0.959 0.000 0.819 89 A HN 0.380 nan 8.150 nan 0.000 0.442 90 A N -0.890 121.828 122.820 -0.169 0.000 1.858 90 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 90 A C 2.317 179.920 177.584 0.032 0.000 1.190 90 A CA 2.369 54.463 52.037 0.095 0.000 0.617 90 A CB -1.396 17.645 19.000 0.069 0.000 0.827 90 A HN 0.415 nan 8.150 nan 0.000 0.443 91 T N 0.316 114.876 114.554 0.010 0.000 2.788 91 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 91 T C 2.182 176.814 174.700 -0.113 0.000 1.044 91 T CA 1.593 63.693 62.100 -0.001 0.000 1.139 91 T CB -0.452 68.425 68.868 0.015 0.000 0.867 91 T HN 0.606 nan 8.240 nan 0.000 0.454 92 A N 1.302 123.978 122.820 -0.239 0.000 1.877 92 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 92 A C 2.225 179.343 177.584 -0.778 0.000 1.186 92 A CA 1.830 53.536 52.037 -0.551 0.000 0.620 92 A CB -0.653 18.059 19.000 -0.480 0.000 0.822 92 A HN 0.407 nan 8.150 nan 0.000 0.443 93 M N -0.041 119.375 119.600 -0.306 0.000 2.229 93 M HA -0.131 4.348 4.480 -0.000 0.000 0.264 93 M C 1.998 178.321 176.300 0.038 0.000 1.063 93 M CA 1.600 56.891 55.300 -0.015 0.000 1.114 93 M CB -0.603 32.134 32.600 0.228 0.000 1.387 93 M HN 0.529 nan 8.290 nan 0.000 0.420 94 Q N -1.761 118.048 119.800 0.015 0.000 2.172 94 Q HA -0.132 4.207 4.340 -0.000 0.000 0.200 94 Q C 1.968 178.000 176.000 0.052 0.000 0.964 94 Q CA 1.489 57.332 55.803 0.066 0.000 0.855 94 Q CB -0.314 28.468 28.738 0.073 0.000 0.918 94 Q HN 0.585 nan 8.270 nan 0.000 0.444 95 F N 0.236 120.086 119.950 -0.166 0.000 2.206 95 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 95 F C 1.568 177.364 175.800 -0.007 0.000 1.090 95 F CA 1.184 59.102 58.000 -0.136 0.000 1.323 95 F CB -0.079 38.776 39.000 -0.242 0.000 1.028 95 F HN -0.032 nan 8.300 nan 0.000 0.492 96 F N -0.141 119.890 119.950 0.136 0.000 2.333 96 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 96 F C 1.976 177.719 175.800 -0.095 0.000 1.083 96 F CA 0.935 58.953 58.000 0.029 0.000 1.395 96 F CB -0.498 38.548 39.000 0.076 0.000 1.056 96 F HN 0.049 nan 8.300 nan 0.000 0.529 97 T N -2.609 111.998 114.554 0.089 0.000 3.215 97 T HA 0.084 4.434 4.350 -0.000 0.000 0.271 97 T C 1.167 175.796 174.700 -0.120 0.000 1.012 97 T CA -0.546 61.525 62.100 -0.049 0.000 0.899 97 T CB -0.287 68.686 68.868 0.175 0.000 1.089 97 T HN 0.345 nan 8.240 nan 0.000 0.552 98 K N 0.936 121.235 120.400 -0.170 0.000 2.574 98 K HA 0.094 4.413 4.320 -0.000 0.000 0.193 98 K C 2.044 178.532 176.600 -0.186 0.000 1.035 98 K CA 0.940 57.123 56.287 -0.173 0.000 0.982 98 K CB -0.626 31.690 32.500 -0.306 0.000 0.795 98 K HN 0.333 nan 8.250 nan 0.000 0.491 99 G N 0.591 109.225 108.800 -0.278 0.000 2.448 99 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.218 99 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.218 99 G C 0.933 175.715 174.900 -0.197 0.000 1.135 99 G CA 0.214 45.142 45.100 -0.286 0.000 0.784 99 G HN 0.410 nan 8.290 nan 0.000 0.543 100 Y N 1.081 121.343 120.300 -0.063 0.000 2.421 100 Y HA -0.101 4.448 4.550 -0.000 0.000 0.292 100 Y C 2.914 178.785 175.900 -0.048 0.000 1.136 100 Y CA 1.066 59.141 58.100 -0.042 0.000 1.255 100 Y CB 0.175 38.627 38.460 -0.014 0.000 0.991 100 Y HN 0.366 nan 8.280 nan 0.000 0.552 101 Q N 0.703 120.552 119.800 0.080 0.000 2.247 101 Q HA 0.167 4.506 4.340 -0.000 0.000 0.205 101 Q C -0.584 175.410 176.000 -0.010 0.000 0.896 101 Q CA 0.241 56.065 55.803 0.034 0.000 0.950 101 Q CB 0.083 28.834 28.738 0.023 0.000 1.054 101 Q HN 0.441 nan 8.270 nan 0.000 0.482 102 E N 0.506 120.683 120.200 -0.037 0.000 2.369 102 E HA 0.462 4.811 4.350 -0.000 0.000 0.270 102 E C -1.418 175.134 176.600 -0.079 0.000 0.909 102 E CA -0.731 55.627 56.400 -0.069 0.000 0.775 102 E CB 2.369 32.001 29.700 -0.113 0.000 1.270 102 E HN 0.027 nan 8.360 nan 0.000 0.445 103 T N 0.973 115.481 114.554 -0.077 0.000 2.886 103 T HA 0.218 4.568 4.350 -0.000 0.000 0.292 103 T C 0.518 175.166 174.700 -0.086 0.000 1.012 103 T CA -0.536 61.521 62.100 -0.071 0.000 0.982 103 T CB 1.028 69.880 68.868 -0.027 0.000 1.018 103 T HN 0.485 nan 8.240 nan 0.000 0.451 104 I N 4.336 124.848 120.570 -0.097 0.000 2.399 104 I HA -0.111 4.059 4.170 -0.000 0.000 0.254 104 I C 2.295 178.398 176.117 -0.024 0.000 1.146 104 I CA 1.766 63.027 61.300 -0.066 0.000 1.412 104 I CB -0.315 37.702 38.000 0.027 0.000 1.076 104 I HN 0.745 nan 8.210 nan 0.000 0.432 105 S N 0.728 116.421 115.700 -0.012 0.000 2.378 105 S HA -0.281 4.188 4.470 -0.000 0.000 0.229 105 S C 1.682 176.275 174.600 -0.011 0.000 1.052 105 S CA 1.858 60.055 58.200 -0.005 0.000 1.084 105 S CB -0.717 62.481 63.200 -0.002 0.000 0.950 105 S HN 0.580 nan 8.310 nan 0.000 0.440 106 D N 1.152 121.540 120.400 -0.019 0.000 2.108 106 D HA -0.113 4.527 4.640 -0.000 0.000 0.190 106 D C 2.198 178.488 176.300 -0.018 0.000 0.995 106 D CA 1.529 55.518 54.000 -0.018 0.000 0.834 106 D CB -0.749 40.037 40.800 -0.025 0.000 0.967 106 D HN 0.313 nan 8.370 nan 0.000 0.446 107 V N 1.433 121.331 119.914 -0.027 0.000 2.407 107 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 107 V C 2.502 178.586 176.094 -0.017 0.000 1.055 107 V CA 0.945 63.231 62.300 -0.024 0.000 1.049 107 V CB -0.569 31.232 31.823 -0.036 0.000 0.662 107 V HN 0.121 nan 8.190 nan 0.000 0.455 108 L N 0.508 121.723 121.223 -0.014 0.000 2.675 108 L HA 0.074 4.414 4.340 -0.000 0.000 0.238 108 L C 1.306 178.172 176.870 -0.007 0.000 1.155 108 L CA 0.848 55.681 54.840 -0.011 0.000 0.881 108 L CB -0.336 41.723 42.059 -0.000 0.000 1.008 108 L HN 0.322 nan 8.230 nan 0.000 0.443 109 N N -0.367 118.330 118.700 -0.005 0.000 2.234 109 N HA 0.109 4.848 4.740 -0.000 0.000 0.227 109 N C -0.470 175.043 175.510 0.005 0.000 1.151 109 N CA 0.110 53.161 53.050 0.001 0.000 0.865 109 N CB 0.501 38.989 38.487 0.001 0.000 1.066 109 N HN 0.308 nan 8.380 nan 0.000 0.515 110 D N 0.011 120.413 120.400 0.003 0.000 2.696 110 D HA 0.176 4.816 4.640 -0.000 0.000 0.269 110 D C 0.194 176.502 176.300 0.012 0.000 1.319 110 D CA -0.139 53.867 54.000 0.009 0.000 0.826 110 D CB 0.535 41.339 40.800 0.007 0.000 1.086 110 D HN 0.058 nan 8.370 nan 0.000 0.481 111 A N 0.676 123.502 122.820 0.011 0.000 2.371 111 A HA 0.564 4.884 4.320 -0.000 0.000 0.257 111 A C 0.170 177.778 177.584 0.039 0.000 1.089 111 A CA -0.058 51.986 52.037 0.012 0.000 0.794 111 A CB 0.563 19.565 19.000 0.003 0.000 1.029 111 A HN 0.226 nan 8.150 nan 0.000 0.488 112 I N 0.984 121.581 120.570 0.046 0.000 2.509 112 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 112 I C -0.591 175.579 176.117 0.088 0.000 1.020 112 I CA -0.458 60.888 61.300 0.077 0.000 1.088 112 I CB 1.866 39.905 38.000 0.066 0.000 1.267 112 I HN 0.721 nan 8.210 nan 0.000 0.430 113 F N 5.801 125.753 119.950 0.002 0.000 2.495 113 F HA 0.353 4.880 4.527 -0.000 0.000 0.365 113 F C -0.209 175.580 175.800 -0.018 0.000 1.090 113 F CA 0.503 58.500 58.000 -0.005 0.000 1.235 113 F CB 0.407 39.402 39.000 -0.008 0.000 1.119 113 F HN 0.447 nan 8.300 nan 0.000 0.562 114 D N 4.961 124.916 120.400 -0.741 0.000 2.301 114 D HA 0.059 4.699 4.640 -0.000 0.000 0.187 114 D C -0.734 175.228 176.300 -0.564 0.000 1.264 114 D CA -0.280 53.417 54.000 -0.505 0.000 0.849 114 D CB 0.540 41.186 40.800 -0.257 0.000 1.828 114 D HN 0.736 nan 8.370 nan 0.000 0.526 115 E N 2.005 121.886 120.200 -0.532 0.000 2.624 115 E HA 0.179 4.529 4.350 -0.000 0.000 0.210 115 E C -0.516 175.978 176.600 -0.177 0.000 0.997 115 E CA -0.326 55.879 56.400 -0.324 0.000 0.999 115 E CB 0.396 29.927 29.700 -0.281 0.000 1.040 115 E HN 0.115 nan 8.360 nan 0.000 0.469 116 D N 0.712 120.972 120.400 -0.234 0.000 2.379 116 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 116 D C -0.171 176.103 176.300 -0.043 0.000 1.065 116 D CA 0.293 54.194 54.000 -0.165 0.000 0.848 116 D CB 0.066 40.727 40.800 -0.231 0.000 0.949 116 D HN 0.441 nan 8.370 nan 0.000 0.509 117 H N 0.711 119.755 119.070 -0.043 0.000 2.369 117 H HA 0.153 4.709 4.556 -0.000 0.000 0.228 117 H C -0.593 174.709 175.328 -0.043 0.000 1.548 117 H CA -0.628 55.398 56.048 -0.037 0.000 1.275 117 H CB 0.365 30.108 29.762 -0.032 0.000 1.549 117 H HN -0.182 nan 8.280 nan 0.000 0.542 118 D N 3.297 123.742 120.400 0.075 0.000 2.455 118 D HA 0.000 4.640 4.640 -0.000 0.000 0.234 118 D C -0.152 176.151 176.300 0.006 0.000 1.224 118 D CA -0.036 53.979 54.000 0.025 0.000 0.999 118 D CB 0.027 40.835 40.800 0.013 0.000 1.072 118 D HN 0.709 nan 8.370 nan 0.000 0.514 119 E N 1.595 121.786 120.200 -0.016 0.000 2.423 119 E HA 0.236 4.585 4.350 -0.000 0.000 0.280 119 E C -0.977 175.573 176.600 -0.083 0.000 1.030 119 E CA -1.096 55.277 56.400 -0.045 0.000 0.812 119 E CB 0.852 30.520 29.700 -0.054 0.000 1.313 119 E HN 0.174 nan 8.360 nan 0.000 0.456 120 M N 2.273 121.829 119.600 -0.074 0.000 2.185 120 M HA 0.278 4.758 4.480 -0.000 0.000 0.357 120 M C -1.418 174.812 176.300 -0.118 0.000 1.260 120 M CA -0.551 54.703 55.300 -0.076 0.000 1.124 120 M CB 1.009 33.602 32.600 -0.011 0.000 1.600 120 M HN 0.453 nan 8.290 nan 0.000 0.467 121 V N 7.286 127.040 119.914 -0.268 0.000 2.370 121 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 121 V C -0.252 175.801 176.094 -0.069 0.000 1.023 121 V CA -0.505 61.637 62.300 -0.264 0.000 0.857 121 V CB 1.419 32.902 31.823 -0.568 0.000 0.985 121 V HN 0.772 nan 8.190 nan 0.000 0.443 122 I N 4.673 125.280 120.570 0.061 0.000 2.582 122 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 122 I C -0.935 175.270 176.117 0.147 0.000 1.066 122 I CA -0.867 60.542 61.300 0.181 0.000 1.053 122 I CB 2.531 40.665 38.000 0.224 0.000 1.241 122 I HN 0.254 nan 8.210 nan 0.000 0.421 123 V N 6.363 126.385 119.914 0.179 0.000 2.357 123 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 123 V C -0.106 176.084 176.094 0.160 0.000 1.015 123 V CA -0.695 61.686 62.300 0.135 0.000 0.827 123 V CB 1.297 33.190 31.823 0.117 0.000 1.018 123 V HN 0.747 nan 8.190 nan 0.000 0.432 124 K N 1.982 122.477 120.400 0.159 0.000 2.168 124 K HA 0.646 4.966 4.320 -0.000 0.000 0.239 124 K C -0.333 176.380 176.600 0.188 0.000 0.999 124 K CA -0.695 55.751 56.287 0.265 0.000 0.900 124 K CB 1.087 33.715 32.500 0.212 0.000 1.111 124 K HN 0.306 nan 8.250 nan 0.000 0.452 125 D N 0.186 120.723 120.400 0.230 0.000 2.772 125 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 125 D C -0.661 175.610 176.300 -0.047 0.000 1.143 125 D CA 0.866 54.902 54.000 0.059 0.000 0.700 125 D CB -1.226 39.636 40.800 0.104 0.000 1.076 125 D HN 0.526 nan 8.370 nan 0.000 0.430 126 I N 1.168 121.669 120.570 -0.116 0.000 2.436 126 I HA 0.010 4.180 4.170 -0.000 0.000 0.289 126 I C 1.066 177.062 176.117 -0.202 0.000 1.083 126 I CA -0.075 61.156 61.300 -0.116 0.000 1.372 126 I CB 0.571 38.510 38.000 -0.101 0.000 1.408 126 I HN -0.171 nan 8.210 nan 0.000 0.516 127 D N 7.948 128.226 120.400 -0.204 0.000 2.389 127 D HA 0.308 4.948 4.640 -0.000 0.000 0.247 127 D C -0.181 175.717 176.300 -0.670 0.000 1.128 127 D CA 0.237 54.003 54.000 -0.390 0.000 0.884 127 D CB 1.424 42.073 40.800 -0.252 0.000 1.194 127 D HN 0.354 nan 8.370 nan 0.000 0.441 128 M N 0.856 119.909 119.600 -0.912 0.000 2.446 128 M HA 0.615 5.095 4.480 -0.000 0.000 0.294 128 M C -2.097 173.549 176.300 -1.090 0.000 1.158 128 M CA -0.642 54.136 55.300 -0.870 0.000 0.899 128 M CB 1.788 34.129 32.600 -0.432 0.000 1.687 128 M HN -0.012 nan 8.290 nan 0.000 0.455 129 F N 0.968 120.784 119.950 -0.223 0.000 2.536 129 F HA 0.852 5.379 4.527 -0.001 0.000 0.322 129 F C 0.063 175.603 175.800 -0.432 0.000 1.144 129 F CA -0.608 57.208 58.000 -0.307 0.000 0.924 129 F CB 1.992 40.873 39.000 -0.197 0.000 1.181 129 F HN 0.875 nan 8.300 nan 0.000 0.438 130 S N 2.755 118.113 115.700 -0.571 0.000 2.697 130 S HA 0.829 5.298 4.470 -0.000 0.000 0.289 130 S C -1.355 172.882 174.600 -0.604 0.000 1.149 130 S CA -0.705 57.066 58.200 -0.714 0.000 0.850 130 S CB 1.410 63.875 63.200 -1.226 0.000 1.151 130 S HN 0.477 nan 8.310 nan 0.000 0.491 131 M N 2.555 121.983 119.600 -0.286 0.000 2.253 131 M HA 0.325 4.805 4.480 -0.000 0.000 0.314 131 M C -0.370 176.072 176.300 0.238 0.000 1.019 131 M CA -0.540 54.751 55.300 -0.015 0.000 0.932 131 M CB 0.571 33.189 32.600 0.031 0.000 1.606 131 M HN 0.915 nan 8.290 nan 0.000 0.430 132 C N 2.545 122.062 119.300 0.363 0.000 2.632 132 C HA 0.247 4.706 4.460 -0.000 0.000 0.415 132 C C 1.489 176.563 174.990 0.140 0.000 1.332 132 C CA -0.410 58.766 59.018 0.263 0.000 1.874 132 C CB -0.496 27.352 27.740 0.181 0.000 2.596 132 C HN 1.051 nan 8.230 nan 0.000 0.590 133 E N 1.211 121.430 120.200 0.032 0.000 2.418 133 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 133 E C 1.179 177.841 176.600 0.102 0.000 1.026 133 E CA 1.271 57.709 56.400 0.062 0.000 0.862 133 E CB -0.405 29.327 29.700 0.053 0.000 0.799 133 E HN 0.972 nan 8.360 nan 0.000 0.518 134 H N -0.413 118.658 119.070 0.001 0.000 2.372 134 H HA 0.037 4.593 4.556 -0.001 0.000 0.301 134 H C 0.922 176.039 175.328 -0.352 0.000 1.065 134 H CA 1.356 57.279 56.048 -0.207 0.000 1.364 134 H CB 0.193 29.773 29.762 -0.304 0.000 1.406 134 H HN 0.360 nan 8.280 nan 0.000 0.521 135 H N -0.910 118.278 119.070 0.197 0.000 3.170 135 H HA 0.261 4.817 4.556 -0.000 0.000 0.264 135 H C 0.159 175.562 175.328 0.124 0.000 1.113 135 H CA -0.077 56.054 56.048 0.138 0.000 1.194 135 H CB 0.910 30.746 29.762 0.123 0.000 1.553 135 H HN 0.019 nan 8.280 nan 0.000 0.538 136 L N 0.825 122.185 121.223 0.227 0.000 3.717 136 L HA -0.184 4.156 4.340 -0.000 0.000 0.411 136 L C -1.065 175.911 176.870 0.177 0.000 1.233 136 L CA -0.049 54.905 54.840 0.190 0.000 0.917 136 L CB -1.802 40.364 42.059 0.177 0.000 1.902 136 L HN 0.077 nan 8.230 nan 0.000 0.894 137 V N -0.438 119.583 119.914 0.178 0.000 2.628 137 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 137 V C -1.742 174.407 176.094 0.092 0.000 1.045 137 V CA -1.307 61.063 62.300 0.117 0.000 0.905 137 V CB 2.110 33.998 31.823 0.108 0.000 0.997 137 V HN -0.022 nan 8.190 nan 0.000 0.436 138 P HA 0.354 nan 4.420 nan 0.000 0.277 138 P C -1.263 176.052 177.300 0.025 0.000 1.240 138 P CA -0.184 62.875 63.100 -0.069 0.000 0.798 138 P CB 0.864 32.421 31.700 -0.239 0.000 0.979 139 F N 1.239 121.076 119.950 -0.189 0.000 2.507 139 F HA 0.666 5.192 4.527 -0.001 0.000 0.325 139 F C -0.750 174.946 175.800 -0.173 0.000 1.116 139 F CA -1.542 56.290 58.000 -0.280 0.000 0.930 139 F CB 1.314 39.862 39.000 -0.754 0.000 1.146 139 F HN 0.234 nan 8.300 nan 0.000 0.447 140 V N 0.807 120.718 119.914 -0.005 0.000 2.962 140 V HA 1.111 5.231 4.120 -0.000 0.000 0.313 140 V C -0.282 175.810 176.094 -0.003 0.000 1.099 140 V CA -0.012 62.269 62.300 -0.032 0.000 0.971 140 V CB 1.095 33.004 31.823 0.142 0.000 1.028 140 V HN 1.597 nan 8.190 nan 0.000 0.430 141 G N 2.782 111.521 108.800 -0.102 0.000 2.498 141 G HA2 0.502 4.462 3.960 -0.000 0.000 0.181 141 G HA3 0.502 4.462 3.960 -0.000 0.000 0.181 141 G C -1.406 173.387 174.900 -0.179 0.000 1.169 141 G CA -0.885 44.172 45.100 -0.072 0.000 0.992 141 G HN 0.857 nan 8.290 nan 0.000 0.490 142 R N -1.218 119.186 120.500 -0.160 0.000 2.837 142 R HA 0.729 5.068 4.340 -0.000 0.000 0.271 142 R C -1.423 174.652 176.300 -0.374 0.000 0.993 142 R CA -0.752 55.184 56.100 -0.274 0.000 0.931 142 R CB 2.709 32.863 30.300 -0.244 0.000 1.206 142 R HN 0.359 nan 8.270 nan 0.000 0.474 143 V N 2.231 121.886 119.914 -0.432 0.000 2.604 143 V HA 0.376 4.496 4.120 -0.000 0.000 0.305 143 V C -0.707 175.110 176.094 -0.462 0.000 1.043 143 V CA -0.846 61.240 62.300 -0.356 0.000 0.888 143 V CB 1.801 33.525 31.823 -0.164 0.000 0.995 143 V HN 0.670 nan 8.190 nan 0.000 0.429 144 H N 4.939 124.045 119.070 0.058 0.000 2.589 144 H HA 0.607 5.163 4.556 -0.000 0.000 0.335 144 H C -0.786 174.683 175.328 0.236 0.000 1.019 144 H CA -0.377 55.728 56.048 0.096 0.000 1.213 144 H CB 1.999 31.766 29.762 0.008 0.000 1.472 144 H HN 0.457 nan 8.280 nan 0.000 0.508 145 I N 1.666 122.438 120.570 0.337 0.000 2.530 145 I HA 0.564 4.734 4.170 -0.000 0.000 0.297 145 I C 0.452 176.801 176.117 0.387 0.000 1.011 145 I CA -0.685 60.791 61.300 0.293 0.000 1.107 145 I CB 2.454 40.543 38.000 0.149 0.000 1.285 145 I HN 0.604 nan 8.210 nan 0.000 0.436 146 G N 4.292 113.183 108.800 0.151 0.000 2.718 146 G HA2 0.706 4.666 3.960 -0.000 0.000 0.295 146 G HA3 0.706 4.666 3.960 -0.000 0.000 0.295 146 G C -1.957 172.812 174.900 -0.218 0.000 1.421 146 G CA -0.426 44.723 45.100 0.081 0.000 0.902 146 G HN 0.621 nan 8.290 nan 0.000 0.501 147 Y N -0.592 119.647 120.300 -0.102 0.000 2.656 147 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 147 Y C -2.315 173.679 175.900 0.156 0.000 1.179 147 Y CA -1.859 56.145 58.100 -0.161 0.000 1.050 147 Y CB 1.495 39.845 38.460 -0.183 0.000 1.308 147 Y HN 0.538 nan 8.280 nan 0.000 0.456 148 L N 4.752 126.141 121.223 0.276 0.000 2.342 148 L HA 0.617 4.956 4.340 -0.000 0.000 0.276 148 L C -2.572 174.421 176.870 0.205 0.000 0.997 148 L CA -2.837 52.096 54.840 0.154 0.000 0.838 148 L CB 1.632 43.814 42.059 0.205 0.000 1.224 148 L HN 0.614 nan 8.230 nan 0.000 0.416 149 P HA 0.261 nan 4.420 nan 0.000 0.276 149 P C -0.496 176.849 177.300 0.075 0.000 1.252 149 P CA -0.184 63.033 63.100 0.195 0.000 0.802 149 P CB 2.024 33.847 31.700 0.205 0.000 1.035 150 N N 0.130 118.851 118.700 0.034 0.000 2.784 150 N HA 0.114 4.854 4.740 -0.000 0.000 0.227 150 N C 1.245 176.706 175.510 -0.081 0.000 1.109 150 N CA -0.004 53.042 53.050 -0.007 0.000 1.184 150 N CB 0.324 38.812 38.487 0.003 0.000 1.554 150 N HN 0.349 nan 8.380 nan 0.000 0.589 151 K N -0.010 120.315 120.400 -0.124 0.000 2.412 151 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 151 K C -0.374 175.966 176.600 -0.435 0.000 1.102 151 K CA 0.191 56.276 56.287 -0.337 0.000 1.027 151 K CB 1.162 33.524 32.500 -0.229 0.000 0.931 151 K HN 0.270 nan 8.250 nan 0.000 0.557 152 Q N 0.959 120.653 119.800 -0.177 0.000 2.377 152 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 152 Q C -0.911 175.074 176.000 -0.024 0.000 1.077 152 Q CA -0.839 54.899 55.803 -0.108 0.000 0.820 152 Q CB 3.030 31.749 28.738 -0.032 0.000 1.347 152 Q HN -0.172 nan 8.270 nan 0.000 0.444 153 V N 1.321 121.238 119.914 0.005 0.000 3.113 153 V HA 0.610 4.730 4.120 -0.000 0.000 0.316 153 V C -1.170 174.947 176.094 0.040 0.000 1.125 153 V CA -0.926 61.433 62.300 0.099 0.000 1.026 153 V CB 2.117 34.024 31.823 0.140 0.000 1.080 153 V HN 0.572 nan 8.190 nan 0.000 0.444 154 L N 0.861 122.121 121.223 0.062 0.000 2.422 154 L HA 0.854 5.194 4.340 -0.000 0.000 0.264 154 L C 0.351 177.263 176.870 0.071 0.000 0.984 154 L CA 0.064 54.908 54.840 0.007 0.000 0.819 154 L CB 1.764 43.756 42.059 -0.111 0.000 1.330 154 L HN 0.800 nan 8.230 nan 0.000 0.410 155 G N 3.887 112.717 108.800 0.050 0.000 2.380 155 G HA2 0.271 4.230 3.960 -0.000 0.000 0.242 155 G HA3 0.271 4.230 3.960 -0.000 0.000 0.242 155 G C 0.937 175.876 174.900 0.065 0.000 1.298 155 G CA -0.302 44.834 45.100 0.060 0.000 0.878 155 G HN 0.842 nan 8.290 nan 0.000 0.542 156 L N 2.316 123.585 121.223 0.077 0.000 2.021 156 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 156 L C 3.227 180.129 176.870 0.054 0.000 1.074 156 L CA 2.048 56.934 54.840 0.078 0.000 0.760 156 L CB -0.605 41.495 42.059 0.068 0.000 0.889 156 L HN 0.724 nan 8.230 nan 0.000 0.433 157 S N -0.633 115.091 115.700 0.040 0.000 2.399 157 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 157 S C 1.958 176.569 174.600 0.019 0.000 1.022 157 S CA 0.919 59.136 58.200 0.028 0.000 0.983 157 S CB -0.244 62.971 63.200 0.024 0.000 0.803 157 S HN 0.202 nan 8.310 nan 0.000 0.480 158 K N 1.570 121.981 120.400 0.018 0.000 2.152 158 K HA 0.192 4.512 4.320 -0.000 0.000 0.206 158 K C 1.918 178.518 176.600 0.000 0.000 1.048 158 K CA 1.034 57.323 56.287 0.004 0.000 0.933 158 K CB -0.841 31.659 32.500 0.001 0.000 0.721 158 K HN 0.437 nan 8.250 nan 0.000 0.447 159 L N -0.491 120.740 121.223 0.013 0.000 2.046 159 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 159 L C 2.276 179.154 176.870 0.012 0.000 1.077 159 L CA 1.370 56.218 54.840 0.013 0.000 0.747 159 L CB -0.540 41.548 42.059 0.048 0.000 0.896 159 L HN 0.172 nan 8.230 nan 0.000 0.432 160 A N -0.077 122.750 122.820 0.012 0.000 1.930 160 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 160 A C 2.352 179.928 177.584 -0.014 0.000 1.175 160 A CA 1.176 53.212 52.037 -0.002 0.000 0.627 160 A CB -0.416 18.586 19.000 0.003 0.000 0.815 160 A HN 0.311 nan 8.150 nan 0.000 0.443 161 R N -0.530 119.962 120.500 -0.014 0.000 2.120 161 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 161 R C 1.873 178.145 176.300 -0.046 0.000 1.123 161 R CA 1.362 57.442 56.100 -0.033 0.000 0.975 161 R CB -0.473 29.808 30.300 -0.031 0.000 0.866 161 R HN 0.572 nan 8.270 nan 0.000 0.446 162 I N 0.316 120.877 120.570 -0.016 0.000 2.226 162 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 162 I C 2.229 178.385 176.117 0.065 0.000 1.100 162 I CA 1.095 62.410 61.300 0.024 0.000 1.374 162 I CB -0.216 37.824 38.000 0.066 0.000 1.057 162 I HN -0.043 nan 8.210 nan 0.000 0.413 163 V N 0.475 120.407 119.914 0.029 0.000 2.343 163 V HA -0.241 3.878 4.120 -0.000 0.000 0.247 163 V C 2.505 178.584 176.094 -0.026 0.000 1.051 163 V CA 1.706 64.014 62.300 0.015 0.000 1.036 163 V CB -0.604 31.196 31.823 -0.038 0.000 0.654 163 V HN 0.393 nan 8.190 nan 0.000 0.451 164 E N -0.012 120.151 120.200 -0.062 0.000 2.077 164 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 164 E C 2.191 178.702 176.600 -0.148 0.000 0.989 164 E CA 1.322 57.664 56.400 -0.095 0.000 0.800 164 E CB -0.237 29.414 29.700 -0.083 0.000 0.746 164 E HN 0.588 nan 8.360 nan 0.000 0.452 165 I N -0.137 120.315 120.570 -0.197 0.000 2.226 165 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 165 I C 2.083 177.967 176.117 -0.388 0.000 1.100 165 I CA 1.359 62.459 61.300 -0.333 0.000 1.374 165 I CB -0.317 37.401 38.000 -0.470 0.000 1.057 165 I HN 0.109 nan 8.210 nan 0.000 0.413 166 Y N 0.279 120.518 120.300 -0.101 0.000 2.347 166 Y HA -0.128 4.422 4.550 -0.000 0.000 0.294 166 Y C 2.935 178.760 175.900 -0.126 0.000 1.117 166 Y CA 0.915 58.956 58.100 -0.098 0.000 1.184 166 Y CB -0.197 38.229 38.460 -0.058 0.000 1.047 166 Y HN 0.167 nan 8.280 nan 0.000 0.546 167 S N 0.270 115.970 115.700 0.000 0.000 2.406 167 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 167 S C 1.417 175.919 174.600 -0.163 0.000 1.020 167 S CA 0.470 58.610 58.200 -0.100 0.000 0.965 167 S CB -0.299 62.810 63.200 -0.152 0.000 0.798 167 S HN 0.147 nan 8.310 nan 0.000 0.488 168 R N 2.177 122.573 120.500 -0.173 0.000 4.779 168 R HA 0.396 4.736 4.340 -0.000 0.000 0.217 168 R C -0.008 176.096 176.300 -0.327 0.000 1.934 168 R CA 0.070 56.048 56.100 -0.203 0.000 1.623 168 R CB -0.450 29.715 30.300 -0.225 0.000 1.364 168 R HN 0.478 nan 8.270 nan 0.000 0.799 169 R N -0.813 119.497 120.500 -0.316 0.000 2.781 169 R HA 0.377 4.717 4.340 -0.000 0.000 0.268 169 R C -0.927 175.303 176.300 -0.117 0.000 1.047 169 R CA -1.120 54.667 56.100 -0.522 0.000 0.925 169 R CB 1.037 30.976 30.300 -0.601 0.000 1.246 169 R HN 0.038 nan 8.270 nan 0.000 0.456 170 L N 2.470 123.750 121.223 0.094 0.000 2.360 170 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 170 L C 0.171 177.134 176.870 0.154 0.000 1.121 170 L CA 0.083 55.027 54.840 0.173 0.000 0.845 170 L CB 0.443 42.647 42.059 0.241 0.000 1.143 170 L HN 0.362 nan 8.230 nan 0.000 0.452 171 Q N 2.423 122.325 119.800 0.171 0.000 2.892 171 Q HA 0.673 5.012 4.340 -0.000 0.000 0.307 171 Q C -1.325 174.734 176.000 0.098 0.000 1.039 171 Q CA -0.768 55.144 55.803 0.181 0.000 0.792 171 Q CB 3.130 32.027 28.738 0.264 0.000 1.504 171 Q HN 0.316 nan 8.270 nan 0.000 0.487 172 V N 1.323 121.264 119.914 0.046 0.000 2.623 172 V HA 0.134 4.253 4.120 -0.000 0.000 0.304 172 V C 0.949 177.018 176.094 -0.042 0.000 1.054 172 V CA -0.419 61.815 62.300 -0.108 0.000 0.882 172 V CB 1.717 33.484 31.823 -0.093 0.000 1.002 172 V HN 0.786 nan 8.190 nan 0.000 0.424 173 Q N 2.199 121.896 119.800 -0.173 0.000 2.173 173 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 173 Q C 1.548 177.560 176.000 0.020 0.000 0.989 173 Q CA 2.631 58.416 55.803 -0.030 0.000 0.872 173 Q CB 0.291 28.995 28.738 -0.057 0.000 0.909 173 Q HN 0.886 nan 8.270 nan 0.000 0.420 174 E N -0.265 119.927 120.200 -0.013 0.000 2.072 174 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 174 E C 1.890 178.483 176.600 -0.011 0.000 0.985 174 E CA 1.113 57.509 56.400 -0.007 0.000 0.801 174 E CB -0.142 29.550 29.700 -0.013 0.000 0.750 174 E HN 0.238 nan 8.360 nan 0.000 0.452 175 R N 0.486 120.981 120.500 -0.008 0.000 2.073 175 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 175 R C 2.282 178.553 176.300 -0.047 0.000 1.134 175 R CA 1.116 57.203 56.100 -0.022 0.000 0.952 175 R CB -0.382 29.919 30.300 0.001 0.000 0.850 175 R HN 0.209 nan 8.270 nan 0.000 0.433 176 L N 1.115 122.341 121.223 0.005 0.000 2.013 176 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 176 L C 1.984 178.822 176.870 -0.055 0.000 1.073 176 L CA 2.366 57.206 54.840 0.000 0.000 0.753 176 L CB -0.954 41.172 42.059 0.113 0.000 0.890 176 L HN 0.211 nan 8.230 nan 0.000 0.432 177 T N -0.375 114.168 114.554 -0.017 0.000 2.652 177 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 177 T C 1.884 176.540 174.700 -0.073 0.000 1.039 177 T CA 1.940 64.026 62.100 -0.024 0.000 1.153 177 T CB -0.328 68.545 68.868 0.007 0.000 0.863 177 T HN 0.377 nan 8.240 nan 0.000 0.428 178 K N 0.813 121.163 120.400 -0.083 0.000 2.032 178 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 178 K C 2.505 178.994 176.600 -0.184 0.000 1.048 178 K CA 1.463 57.686 56.287 -0.106 0.000 0.927 178 K CB -0.144 32.306 32.500 -0.084 0.000 0.712 178 K HN 0.413 nan 8.250 nan 0.000 0.441 179 Q N 0.353 119.979 119.800 -0.290 0.000 2.096 179 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 179 Q C 2.207 177.887 176.000 -0.532 0.000 0.982 179 Q CA 1.881 57.344 55.803 -0.566 0.000 0.850 179 Q CB -0.187 27.919 28.738 -1.053 0.000 0.901 179 Q HN 0.410 nan 8.270 nan 0.000 0.422 180 I N 0.490 120.854 120.570 -0.345 0.000 2.179 180 I HA -0.291 3.878 4.170 -0.000 0.000 0.242 180 I C 2.442 178.490 176.117 -0.115 0.000 1.088 180 I CA 1.009 62.223 61.300 -0.142 0.000 1.357 180 I CB -0.434 37.533 38.000 -0.055 0.000 1.051 180 I HN 0.181 nan 8.210 nan 0.000 0.409 181 A N 0.354 123.098 122.820 -0.127 0.000 1.902 181 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 181 A C 2.412 179.923 177.584 -0.122 0.000 1.181 181 A CA 1.678 53.640 52.037 -0.124 0.000 0.623 181 A CB -0.952 17.980 19.000 -0.114 0.000 0.818 181 A HN 0.241 nan 8.150 nan 0.000 0.443 182 V N -0.135 119.705 119.914 -0.124 0.000 2.407 182 V HA -0.224 3.895 4.120 -0.000 0.000 0.248 182 V C 3.015 179.063 176.094 -0.077 0.000 1.055 182 V CA 1.770 64.011 62.300 -0.099 0.000 1.049 182 V CB -1.183 30.579 31.823 -0.101 0.000 0.662 182 V HN 0.624 nan 8.190 nan 0.000 0.455 183 A N 0.308 123.086 122.820 -0.071 0.000 1.858 183 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 183 A C 2.155 179.709 177.584 -0.050 0.000 1.190 183 A CA 2.023 54.056 52.037 -0.007 0.000 0.617 183 A CB -0.554 18.503 19.000 0.094 0.000 0.827 183 A HN 0.501 nan 8.150 nan 0.000 0.443 184 I N -0.698 119.816 120.570 -0.092 0.000 2.286 184 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 184 I C 2.576 178.595 176.117 -0.163 0.000 1.115 184 I CA 1.649 62.851 61.300 -0.163 0.000 1.392 184 I CB -0.681 37.190 38.000 -0.214 0.000 1.065 184 I HN 0.252 nan 8.210 nan 0.000 0.418 185 T N 0.387 114.866 114.554 -0.125 0.000 2.701 185 T HA -0.160 4.189 4.350 -0.000 0.000 0.263 185 T C 1.726 176.382 174.700 -0.072 0.000 1.040 185 T CA 1.438 63.478 62.100 -0.100 0.000 1.147 185 T CB -0.185 68.632 68.868 -0.084 0.000 0.865 185 T HN 0.422 nan 8.240 nan 0.000 0.426 186 E N 0.801 120.967 120.200 -0.056 0.000 2.274 186 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 186 E C 2.291 178.870 176.600 -0.035 0.000 0.996 186 E CA 0.709 57.088 56.400 -0.035 0.000 0.840 186 E CB -0.071 29.617 29.700 -0.020 0.000 0.772 186 E HN 0.445 nan 8.360 nan 0.000 0.491 187 A N 0.310 123.098 122.820 -0.053 0.000 1.975 187 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 187 A C 1.784 179.331 177.584 -0.062 0.000 1.170 187 A CA 0.798 52.804 52.037 -0.052 0.000 0.656 187 A CB 0.226 19.187 19.000 -0.065 0.000 0.821 187 A HN 0.091 nan 8.150 nan 0.000 0.449 188 L N -2.326 118.842 121.223 -0.093 0.000 2.749 188 L HA 0.268 4.608 4.340 -0.000 0.000 0.242 188 L C 0.286 177.126 176.870 -0.051 0.000 1.103 188 L CA 0.438 55.224 54.840 -0.090 0.000 0.906 188 L CB -0.390 41.560 42.059 -0.182 0.000 1.228 188 L HN 0.392 nan 8.230 nan 0.000 0.517 189 Q N 0.417 120.190 119.800 -0.045 0.000 2.443 189 Q HA -0.163 4.176 4.340 -0.000 0.000 0.337 189 Q C -2.217 173.777 176.000 -0.011 0.000 1.401 189 Q CA 0.248 56.038 55.803 -0.022 0.000 0.943 189 Q CB -1.219 27.517 28.738 -0.003 0.000 1.177 189 Q HN 0.287 nan 8.270 nan 0.000 0.394 190 P HA 0.149 nan 4.420 nan 0.000 0.276 190 P C 0.144 177.473 177.300 0.047 0.000 1.261 190 P CA 0.361 63.481 63.100 0.035 0.000 0.800 190 P CB 1.070 32.800 31.700 0.050 0.000 1.066 191 A N 0.893 123.761 122.820 0.081 0.000 2.015 191 A HA 0.282 4.601 4.320 -0.000 0.000 0.219 191 A C 1.143 178.795 177.584 0.113 0.000 1.163 191 A CA 1.701 53.787 52.037 0.081 0.000 0.646 191 A CB -1.104 17.946 19.000 0.084 0.000 0.806 191 A HN 0.805 nan 8.150 nan 0.000 0.448 192 G N -2.981 105.905 108.800 0.144 0.000 2.489 192 G HA2 0.506 4.465 3.960 -0.000 0.000 0.291 192 G HA3 0.506 4.465 3.960 -0.000 0.000 0.291 192 G C -1.602 173.193 174.900 -0.174 0.000 1.487 192 G CA 0.241 45.433 45.100 0.154 0.000 0.795 192 G HN 1.182 nan 8.290 nan 0.000 0.513 193 V N -0.584 118.950 119.914 -0.633 0.000 2.969 193 V HA 0.941 5.060 4.120 -0.000 0.000 0.304 193 V C -0.317 175.019 176.094 -1.263 0.000 1.192 193 V CA 0.427 62.096 62.300 -1.053 0.000 0.962 193 V CB 2.036 33.592 31.823 -0.445 0.000 1.045 193 V HN 1.962 nan 8.190 nan 0.000 0.428 194 G N 3.717 111.639 108.800 -1.463 0.000 2.542 194 G HA2 0.694 4.654 3.960 -0.000 0.000 0.311 194 G HA3 0.694 4.654 3.960 -0.000 0.000 0.311 194 G C -1.777 172.924 174.900 -0.331 0.000 1.298 194 G CA -0.627 43.947 45.100 -0.876 0.000 0.973 194 G HN 1.091 nan 8.290 nan 0.000 0.487 195 V N 1.805 121.722 119.914 0.005 0.000 2.612 195 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 195 V C -0.552 175.668 176.094 0.210 0.000 1.059 195 V CA -0.636 61.743 62.300 0.133 0.000 0.886 195 V CB 1.745 33.577 31.823 0.016 0.000 1.007 195 V HN 0.641 nan 8.190 nan 0.000 0.426 196 V N 6.025 126.103 119.914 0.274 0.000 2.680 196 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 196 V C -0.517 175.662 176.094 0.142 0.000 1.052 196 V CA -0.522 61.913 62.300 0.224 0.000 0.908 196 V CB 2.264 34.247 31.823 0.268 0.000 1.001 196 V HN 0.714 nan 8.190 nan 0.000 0.431 197 I N 3.198 123.830 120.570 0.103 0.000 2.499 197 I HA 0.486 4.655 4.170 -0.000 0.000 0.288 197 I C -0.576 175.590 176.117 0.082 0.000 1.048 197 I CA -0.373 60.959 61.300 0.053 0.000 1.062 197 I CB 2.258 40.295 38.000 0.062 0.000 1.238 197 I HN 0.653 nan 8.210 nan 0.000 0.426 198 E N 5.456 125.693 120.200 0.061 0.000 2.185 198 E HA 0.785 5.135 4.350 -0.000 0.000 0.261 198 E C -1.395 175.254 176.600 0.082 0.000 0.879 198 E CA -0.467 55.986 56.400 0.088 0.000 0.756 198 E CB 1.761 31.526 29.700 0.109 0.000 1.152 198 E HN 0.740 nan 8.360 nan 0.000 0.416 199 A N 2.965 125.868 122.820 0.138 0.000 2.566 199 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 199 A C -0.920 176.796 177.584 0.219 0.000 1.112 199 A CA -0.723 51.415 52.037 0.168 0.000 0.707 199 A CB 2.161 21.314 19.000 0.256 0.000 1.302 199 A HN 0.471 nan 8.150 nan 0.000 0.409 200 T N 1.700 116.367 114.554 0.188 0.000 2.770 200 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 200 T C -0.742 174.087 174.700 0.215 0.000 0.988 200 T CA -0.104 62.110 62.100 0.191 0.000 0.957 200 T CB 0.218 69.155 68.868 0.115 0.000 0.930 200 T HN 0.517 nan 8.240 nan 0.000 0.443 201 H N 4.758 123.876 119.070 0.080 0.000 2.705 201 H HA 0.151 4.706 4.556 -0.000 0.000 0.291 201 H C 0.971 176.330 175.328 0.052 0.000 1.085 201 H CA -0.768 55.330 56.048 0.082 0.000 1.357 201 H CB 1.061 30.812 29.762 -0.018 0.000 1.419 201 H HN 0.438 nan 8.280 nan 0.000 0.462 202 M N 2.016 121.693 119.600 0.129 0.000 2.267 202 M HA -0.147 4.332 4.480 -0.000 0.000 0.263 202 M C 2.376 178.698 176.300 0.037 0.000 1.063 202 M CA 0.915 56.257 55.300 0.069 0.000 1.090 202 M CB -1.013 31.614 32.600 0.046 0.000 1.392 202 M HN 0.639 nan 8.290 nan 0.000 0.422 203 C N -1.908 117.409 119.300 0.029 0.000 2.511 203 C HA 0.108 4.568 4.460 -0.000 0.000 0.277 203 C C 2.224 177.155 174.990 -0.098 0.000 1.451 203 C CA -0.035 58.922 59.018 -0.101 0.000 1.735 203 C CB -1.472 26.119 27.740 -0.248 0.000 1.704 203 C HN 0.514 nan 8.230 nan 0.000 0.571 204 M N -0.305 119.290 119.600 -0.008 0.000 2.379 204 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 204 M C 1.692 177.993 176.300 0.001 0.000 1.095 204 M CA 0.457 55.751 55.300 -0.011 0.000 1.075 204 M CB 0.664 33.265 32.600 0.002 0.000 1.443 204 M HN 0.295 nan 8.290 nan 0.000 0.519 205 V N -0.160 119.763 119.914 0.016 0.000 2.581 205 V HA 0.017 4.137 4.120 -0.000 0.000 0.240 205 V C 1.892 177.990 176.094 0.007 0.000 1.054 205 V CA 1.059 63.369 62.300 0.017 0.000 1.076 205 V CB -0.056 31.786 31.823 0.032 0.000 0.748 205 V HN 0.411 nan 8.190 nan 0.000 0.474 206 M N 0.183 119.785 119.600 0.003 0.000 2.558 206 M HA 0.152 4.631 4.480 -0.000 0.000 0.255 206 M C 0.796 177.090 176.300 -0.011 0.000 1.113 206 M CA 0.839 56.139 55.300 -0.001 0.000 1.097 206 M CB 0.117 32.719 32.600 0.003 0.000 1.426 206 M HN 0.453 nan 8.290 nan 0.000 0.488 207 R N -2.421 118.064 120.500 -0.025 0.000 2.907 207 R HA 0.708 5.048 4.340 -0.000 0.000 0.266 207 R C 0.468 176.744 176.300 -0.040 0.000 1.031 207 R CA -0.598 55.482 56.100 -0.033 0.000 0.904 207 R CB -0.209 30.063 30.300 -0.048 0.000 1.358 207 R HN 0.005 nan 8.270 nan 0.000 0.438 208 G N 0.063 108.841 108.800 -0.036 0.000 2.634 208 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.318 208 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.318 208 G C 1.038 175.930 174.900 -0.015 0.000 1.207 208 G CA 1.866 46.950 45.100 -0.026 0.000 0.987 208 G HN 1.376 nan 8.290 nan 0.000 0.547 209 V N -1.461 118.444 119.914 -0.016 0.000 2.913 209 V HA 0.145 4.265 4.120 -0.000 0.000 0.260 209 V C 1.277 177.366 176.094 -0.009 0.000 1.098 209 V CA 2.403 64.697 62.300 -0.010 0.000 1.121 209 V CB -1.011 30.804 31.823 -0.013 0.000 0.714 209 V HN 1.006 nan 8.190 nan 0.000 0.487 210 Q N 0.371 120.165 119.800 -0.011 0.000 2.437 210 Q HA -0.185 4.155 4.340 -0.000 0.000 0.354 210 Q C -0.562 175.437 176.000 -0.002 0.000 1.402 210 Q CA 0.640 56.440 55.803 -0.006 0.000 1.020 210 Q CB -0.910 27.826 28.738 -0.004 0.000 1.220 210 Q HN 0.663 nan 8.270 nan 0.000 0.368 211 K N 1.548 121.948 120.400 -0.001 0.000 2.354 211 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 211 K C 0.176 176.782 176.600 0.009 0.000 1.062 211 K CA -0.317 55.972 56.287 0.002 0.000 0.971 211 K CB 0.660 33.159 32.500 -0.002 0.000 1.305 211 K HN 0.235 nan 8.250 nan 0.000 0.449 212 M N 1.473 121.079 119.600 0.011 0.000 2.157 212 M HA 0.063 4.543 4.480 -0.000 0.000 0.304 212 M C 1.100 177.410 176.300 0.017 0.000 1.171 212 M CA 0.437 55.746 55.300 0.016 0.000 1.157 212 M CB 0.170 32.778 32.600 0.014 0.000 1.403 212 M HN 0.578 nan 8.290 nan 0.000 0.473 213 N N -2.151 116.562 118.700 0.021 0.000 2.885 213 N HA -0.184 4.556 4.740 -0.000 0.000 0.215 213 N C 0.169 175.693 175.510 0.023 0.000 0.893 213 N CA 1.316 54.379 53.050 0.021 0.000 1.147 213 N CB -1.337 37.158 38.487 0.015 0.000 0.967 213 N HN 0.733 nan 8.380 nan 0.000 0.601 214 S N 1.562 117.275 115.700 0.021 0.000 2.533 214 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 214 S C 0.014 174.634 174.600 0.033 0.000 1.304 214 S CA 0.247 58.458 58.200 0.018 0.000 1.063 214 S CB 0.501 63.705 63.200 0.007 0.000 0.881 214 S HN 0.165 nan 8.310 nan 0.000 0.493 215 K N 2.806 123.223 120.400 0.029 0.000 2.422 215 K HA 0.391 4.710 4.320 -0.000 0.000 0.251 215 K C -1.079 175.538 176.600 0.028 0.000 0.933 215 K CA -0.779 55.539 56.287 0.051 0.000 0.798 215 K CB 2.127 34.661 32.500 0.057 0.000 1.238 215 K HN 0.483 nan 8.250 nan 0.000 0.428 216 T N 1.675 116.257 114.554 0.046 0.000 2.771 216 T HA 0.372 4.722 4.350 -0.000 0.000 0.281 216 T C -0.581 174.150 174.700 0.051 0.000 0.982 216 T CA -0.586 61.512 62.100 -0.003 0.000 0.978 216 T CB 1.048 69.846 68.868 -0.118 0.000 0.930 216 T HN 0.152 nan 8.240 nan 0.000 0.447 217 V N 4.022 123.956 119.914 0.032 0.000 2.540 217 V HA 0.692 4.811 4.120 -0.000 0.000 0.302 217 V C 0.210 176.331 176.094 0.044 0.000 1.035 217 V CA -0.950 61.382 62.300 0.054 0.000 0.873 217 V CB 1.942 33.797 31.823 0.052 0.000 0.992 217 V HN 1.074 nan 8.190 nan 0.000 0.428 218 T N 0.421 115.011 114.554 0.060 0.000 2.861 218 T HA 0.708 5.058 4.350 -0.000 0.000 0.287 218 T C -0.504 174.239 174.700 0.072 0.000 1.003 218 T CA -0.731 61.399 62.100 0.051 0.000 0.977 218 T CB 1.722 70.615 68.868 0.041 0.000 0.996 218 T HN 0.606 nan 8.240 nan 0.000 0.448 219 S N 1.541 117.283 115.700 0.069 0.000 2.594 219 S HA 0.620 5.090 4.470 -0.000 0.000 0.296 219 S C -0.864 173.783 174.600 0.078 0.000 1.124 219 S CA -0.512 57.747 58.200 0.099 0.000 1.011 219 S CB 1.231 64.502 63.200 0.118 0.000 1.016 219 S HN 0.815 nan 8.310 nan 0.000 0.485 220 T N 6.449 121.046 114.554 0.072 0.000 2.772 220 T HA 0.476 4.825 4.350 -0.000 0.000 0.288 220 T C -0.672 174.039 174.700 0.019 0.000 0.994 220 T CA -0.556 61.561 62.100 0.029 0.000 0.951 220 T CB 0.720 69.581 68.868 -0.012 0.000 0.933 220 T HN 0.533 nan 8.240 nan 0.000 0.447 221 M N 4.916 124.537 119.600 0.036 0.000 2.181 221 M HA 0.511 4.991 4.480 -0.000 0.000 0.323 221 M C -0.888 175.427 176.300 0.025 0.000 1.004 221 M CA -0.472 54.861 55.300 0.055 0.000 0.941 221 M CB 1.171 33.851 32.600 0.133 0.000 1.579 221 M HN 0.405 nan 8.290 nan 0.000 0.427 222 L N 1.189 122.398 121.223 -0.022 0.000 2.341 222 L HA 0.890 5.230 4.340 -0.000 0.000 0.267 222 L C 1.036 177.931 176.870 0.043 0.000 1.009 222 L CA -0.614 54.217 54.840 -0.016 0.000 0.819 222 L CB 1.930 43.944 42.059 -0.076 0.000 1.323 222 L HN 0.920 nan 8.230 nan 0.000 0.425 223 G N 0.997 109.823 108.800 0.044 0.000 2.574 223 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.286 223 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.286 223 G C 0.906 175.871 174.900 0.107 0.000 1.212 223 G CA 0.723 45.864 45.100 0.068 0.000 0.979 223 G HN 0.969 nan 8.290 nan 0.000 0.557 224 V N -2.453 117.540 119.914 0.132 0.000 2.688 224 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 224 V C 2.494 178.641 176.094 0.089 0.000 1.084 224 V CA 2.902 65.257 62.300 0.092 0.000 1.103 224 V CB -0.875 30.984 31.823 0.061 0.000 0.688 224 V HN 0.634 nan 8.190 nan 0.000 0.480 225 F N 0.845 120.768 119.950 -0.045 0.000 2.293 225 F HA 0.075 4.601 4.527 -0.000 0.000 0.300 225 F C 2.700 178.488 175.800 -0.020 0.000 1.086 225 F CA 1.990 59.956 58.000 -0.056 0.000 1.375 225 F CB -0.351 38.569 39.000 -0.132 0.000 1.045 225 F HN 0.116 nan 8.300 nan 0.000 0.516 226 R N -0.033 120.561 120.500 0.157 0.000 2.105 226 R HA -0.032 4.308 4.340 -0.000 0.000 0.214 226 R C 2.093 178.424 176.300 0.051 0.000 1.091 226 R CA 0.747 56.901 56.100 0.091 0.000 1.007 226 R CB 0.052 30.394 30.300 0.069 0.000 0.912 226 R HN 0.026 nan 8.270 nan 0.000 0.450 227 E N 0.854 121.079 120.200 0.042 0.000 2.046 227 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 227 E C -0.020 176.583 176.600 0.006 0.000 0.982 227 E CA 0.728 57.141 56.400 0.022 0.000 0.800 227 E CB -0.247 29.466 29.700 0.021 0.000 0.756 227 E HN 0.247 nan 8.360 nan 0.000 0.449 228 D N 1.246 121.641 120.400 -0.009 0.000 2.316 228 D HA 0.042 4.681 4.640 -0.000 0.000 0.245 228 D C -1.538 174.738 176.300 -0.041 0.000 1.171 228 D CA -2.095 51.886 54.000 -0.032 0.000 0.856 228 D CB 1.633 42.400 40.800 -0.055 0.000 1.090 228 D HN -0.134 nan 8.370 nan 0.000 0.476 229 P HA -0.119 nan 4.420 nan 0.000 0.221 229 P C 0.881 178.158 177.300 -0.039 0.000 1.150 229 P CA 0.877 63.963 63.100 -0.023 0.000 0.800 229 P CB 0.656 32.348 31.700 -0.013 0.000 0.787 230 K N -0.394 119.976 120.400 -0.050 0.000 2.025 230 K HA -0.046 4.273 4.320 -0.000 0.000 0.207 230 K C 2.276 178.820 176.600 -0.094 0.000 1.049 230 K CA 1.705 57.957 56.287 -0.059 0.000 0.933 230 K CB -0.880 31.587 32.500 -0.054 0.000 0.714 230 K HN 0.107 nan 8.250 nan 0.000 0.438 231 T N 1.124 115.592 114.554 -0.142 0.000 2.652 231 T HA -0.179 4.170 4.350 -0.000 0.000 0.267 231 T C 1.906 176.433 174.700 -0.289 0.000 1.039 231 T CA 1.286 63.221 62.100 -0.274 0.000 1.153 231 T CB -0.175 68.468 68.868 -0.375 0.000 0.863 231 T HN 0.250 nan 8.240 nan 0.000 0.428 232 R N 0.733 121.127 120.500 -0.176 0.000 2.081 232 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 232 R C 2.536 178.860 176.300 0.040 0.000 1.131 232 R CA 1.454 57.538 56.100 -0.028 0.000 0.960 232 R CB -0.176 30.149 30.300 0.042 0.000 0.856 232 R HN 0.449 nan 8.270 nan 0.000 0.436 233 E N 0.391 120.587 120.200 -0.006 0.000 2.077 233 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 233 E C 1.762 178.358 176.600 -0.007 0.000 0.989 233 E CA 1.372 57.770 56.400 -0.002 0.000 0.800 233 E CB 0.032 29.722 29.700 -0.017 0.000 0.746 233 E HN 0.423 nan 8.360 nan 0.000 0.452 234 E N -0.299 119.887 120.200 -0.022 0.000 2.031 234 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 234 E C 2.033 178.657 176.600 0.039 0.000 0.994 234 E CA 1.142 57.532 56.400 -0.016 0.000 0.800 234 E CB -0.322 29.349 29.700 -0.049 0.000 0.752 234 E HN 0.215 nan 8.360 nan 0.000 0.447 235 F N 1.208 121.101 119.950 -0.096 0.000 2.069 235 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 235 F C 1.939 177.746 175.800 0.012 0.000 1.113 235 F CA 1.163 59.163 58.000 0.000 0.000 1.214 235 F CB -0.512 38.548 39.000 0.101 0.000 0.978 235 F HN 0.100 nan 8.300 nan 0.000 0.474 236 L N 0.297 121.467 121.223 -0.089 0.000 2.127 236 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 236 L C 2.410 179.159 176.870 -0.202 0.000 1.089 236 L CA 2.142 56.852 54.840 -0.216 0.000 0.757 236 L CB -1.746 40.283 42.059 -0.050 0.000 0.899 236 L HN 0.244 nan 8.230 nan 0.000 0.434 237 T N -1.339 113.140 114.554 -0.125 0.000 2.852 237 T HA -0.044 4.306 4.350 -0.000 0.000 0.256 237 T C 1.756 176.382 174.700 -0.123 0.000 1.038 237 T CA 0.377 62.414 62.100 -0.105 0.000 1.141 237 T CB -0.092 68.738 68.868 -0.063 0.000 0.869 237 T HN 0.028 nan 8.240 nan 0.000 0.439 238 L N 1.716 122.872 121.223 -0.112 0.000 2.362 238 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 238 L C 2.046 178.825 176.870 -0.152 0.000 1.134 238 L CA 1.096 55.880 54.840 -0.094 0.000 0.807 238 L CB -0.841 41.201 42.059 -0.028 0.000 0.927 238 L HN 0.468 nan 8.230 nan 0.000 0.447 239 I N -4.380 116.017 120.570 -0.288 0.000 3.860 239 I HA 0.101 4.271 4.170 -0.000 0.000 0.319 239 I C 1.346 177.236 176.117 -0.378 0.000 1.279 239 I CA -0.182 60.885 61.300 -0.388 0.000 1.220 239 I CB -0.100 37.494 38.000 -0.676 0.000 1.027 239 I HN -0.085 nan 8.210 nan 0.000 0.428 240 R N 2.253 122.597 120.500 -0.261 0.000 2.707 240 R HA 0.230 4.570 4.340 -0.000 0.000 0.270 240 R C 0.935 177.159 176.300 -0.127 0.000 1.083 240 R CA 0.734 56.720 56.100 -0.190 0.000 1.182 240 R CB 0.660 30.879 30.300 -0.136 0.000 1.084 240 R HN 0.614 nan 8.270 nan 0.000 0.528 241 S N 0.000 115.645 115.700 -0.091 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 241 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 241 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517