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 1ibv_1_D DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.985 175.800 0.309 0.000 0.967 83 F CA 0.000 58.123 58.000 0.206 0.000 1.383 83 F CB 0.000 39.060 39.000 0.100 0.000 1.145 84 T N 0.477 115.258 114.554 0.378 0.000 3.031 84 T HA 0.705 5.055 4.350 -0.000 0.000 0.305 84 T C -0.398 174.429 174.700 0.211 0.000 0.985 84 T CA 0.233 62.533 62.100 0.333 0.000 1.008 84 T CB 0.932 69.934 68.868 0.223 0.000 1.005 84 T HN 1.056 nan 8.240 nan 0.000 0.444 85 G N 2.007 110.925 108.800 0.197 0.000 3.392 85 G HA2 0.430 4.390 3.960 -0.000 0.000 0.185 85 G HA3 0.430 4.390 3.960 -0.000 0.000 0.185 85 G C 1.417 176.386 174.900 0.115 0.000 1.206 85 G CA 0.167 45.354 45.100 0.145 0.000 0.776 85 G HN 1.197 nan 8.290 nan 0.000 0.697 86 V N -1.158 118.808 119.914 0.086 0.000 2.794 86 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 86 V C 1.797 177.931 176.094 0.067 0.000 1.103 86 V CA 2.476 64.817 62.300 0.068 0.000 1.125 86 V CB -0.811 31.040 31.823 0.047 0.000 0.702 86 V HN 0.552 nan 8.190 nan 0.000 0.494 87 Q N 0.564 120.413 119.800 0.082 0.000 2.282 87 Q HA 0.455 4.795 4.340 -0.000 0.000 0.206 87 Q C 0.946 177.005 176.000 0.098 0.000 0.878 87 Q CA 0.408 56.259 55.803 0.080 0.000 0.944 87 Q CB 1.025 29.812 28.738 0.082 0.000 1.100 87 Q HN 0.786 nan 8.270 nan 0.000 0.509 88 G N 0.069 108.936 108.800 0.112 0.000 2.730 88 G HA2 0.742 4.702 3.960 -0.000 0.000 0.289 88 G HA3 0.742 4.702 3.960 -0.000 0.000 0.289 88 G C -1.072 173.877 174.900 0.081 0.000 1.341 88 G CA -0.641 44.526 45.100 0.111 0.000 0.932 88 G HN -0.048 nan 8.290 nan 0.000 0.481 89 R N -1.262 119.269 120.500 0.052 0.000 2.808 89 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 89 R C -1.525 174.780 176.300 0.010 0.000 0.995 89 R CA -0.791 55.325 56.100 0.027 0.000 0.917 89 R CB 2.707 32.990 30.300 -0.028 0.000 1.217 89 R HN 0.339 nan 8.270 nan 0.000 0.471 90 V N 2.970 122.901 119.914 0.029 0.000 2.495 90 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 90 V C 0.307 176.354 176.094 -0.079 0.000 1.031 90 V CA -0.829 61.475 62.300 0.008 0.000 0.871 90 V CB 1.774 33.679 31.823 0.137 0.000 0.988 90 V HN 0.593 nan 8.190 nan 0.000 0.432 91 I N 4.630 125.100 120.570 -0.168 0.000 2.662 91 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 91 I C 1.413 177.410 176.117 -0.200 0.000 1.161 91 I CA 1.435 62.581 61.300 -0.256 0.000 1.415 91 I CB 0.105 37.886 38.000 -0.364 0.000 1.385 91 I HN 1.001 nan 8.210 nan 0.000 0.552 92 G N 4.748 113.425 108.800 -0.206 0.000 2.218 92 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 92 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 92 G C 0.264 175.048 174.900 -0.193 0.000 0.994 92 G CA 0.285 45.275 45.100 -0.183 0.000 0.637 92 G HN 0.614 nan 8.290 nan 0.000 0.505 93 Y N 0.357 120.460 120.300 -0.329 0.000 2.817 93 Y HA 0.306 4.856 4.550 -0.000 0.000 0.257 93 Y C 2.061 177.742 175.900 -0.365 0.000 1.055 93 Y CA 1.435 59.277 58.100 -0.430 0.000 1.319 93 Y CB 0.471 38.589 38.460 -0.571 0.000 1.481 93 Y HN 0.087 nan 8.280 nan 0.000 0.471 94 D N 1.041 121.344 120.400 -0.163 0.000 2.240 94 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 94 D C 0.187 176.372 176.300 -0.193 0.000 0.963 94 D CA 1.333 55.223 54.000 -0.182 0.000 0.863 94 D CB 0.665 41.426 40.800 -0.065 0.000 0.973 94 D HN 0.387 nan 8.370 nan 0.000 0.501 95 I N -2.952 117.497 120.570 -0.201 0.000 2.730 95 I HA 0.281 4.451 4.170 -0.000 0.000 0.298 95 I C -0.585 175.372 176.117 -0.267 0.000 1.089 95 I CA -1.022 60.144 61.300 -0.224 0.000 1.041 95 I CB 2.603 40.458 38.000 -0.242 0.000 1.235 95 I HN -0.328 nan 8.210 nan 0.000 0.423 96 L N 2.136 123.205 121.223 -0.256 0.000 3.634 96 L HA -0.181 4.158 4.340 -0.000 0.000 0.423 96 L C 0.758 177.514 176.870 -0.190 0.000 1.253 96 L CA 1.061 55.751 54.840 -0.250 0.000 0.885 96 L CB -1.903 39.903 42.059 -0.422 0.000 1.789 96 L HN 0.909 nan 8.230 nan 0.000 0.904 97 R N 0.094 120.481 120.500 -0.187 0.000 2.583 97 R HA 0.195 4.535 4.340 -0.000 0.000 0.274 97 R C 0.641 176.857 176.300 -0.139 0.000 0.998 97 R CA 0.807 56.784 56.100 -0.206 0.000 1.081 97 R CB 0.534 30.686 30.300 -0.248 0.000 0.940 97 R HN 0.329 nan 8.270 nan 0.000 0.413 98 S N 4.744 120.362 115.700 -0.138 0.000 2.525 98 S HA 0.269 4.739 4.470 -0.000 0.000 0.278 98 S C -1.372 173.191 174.600 -0.062 0.000 1.234 98 S CA -1.829 56.328 58.200 -0.073 0.000 1.058 98 S CB 1.350 64.515 63.200 -0.058 0.000 0.983 98 S HN 0.615 nan 8.310 nan 0.000 0.495 99 P HA -0.118 nan 4.420 nan 0.000 0.216 99 P C 0.742 178.047 177.300 0.007 0.000 1.150 99 P CA 1.105 64.198 63.100 -0.011 0.000 0.837 99 P CB 0.137 31.843 31.700 0.010 0.000 0.786 100 E N -0.313 119.902 120.200 0.025 0.000 2.333 100 E HA -0.104 4.246 4.350 -0.000 0.000 0.200 100 E C 1.984 178.637 176.600 0.088 0.000 1.010 100 E CA 0.599 57.037 56.400 0.063 0.000 0.841 100 E CB -1.071 28.677 29.700 0.080 0.000 0.757 100 E HN 0.124 nan 8.360 nan 0.000 0.508 101 V N 1.000 120.926 119.914 0.020 0.000 2.379 101 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 101 V C 1.486 177.627 176.094 0.078 0.000 1.044 101 V CA 1.814 64.129 62.300 0.024 0.000 1.036 101 V CB -0.287 31.410 31.823 -0.210 0.000 0.664 101 V HN 0.252 nan 8.190 nan 0.000 0.453 102 D N -0.063 120.340 120.400 0.005 0.000 2.269 102 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 102 D C 2.039 178.367 176.300 0.048 0.000 0.963 102 D CA 0.837 54.842 54.000 0.009 0.000 0.864 102 D CB 0.043 40.827 40.800 -0.026 0.000 0.936 102 D HN 0.445 nan 8.370 nan 0.000 0.505 103 K N 0.683 121.121 120.400 0.064 0.000 2.314 103 K HA 0.161 4.481 4.320 -0.000 0.000 0.198 103 K C 0.892 177.561 176.600 0.114 0.000 1.045 103 K CA -0.127 56.206 56.287 0.077 0.000 0.988 103 K CB 0.497 33.036 32.500 0.065 0.000 0.783 103 K HN -0.060 nan 8.250 nan 0.000 0.484 104 A N 2.559 125.471 122.820 0.154 0.000 2.546 104 A HA 0.015 4.335 4.320 -0.000 0.000 0.243 104 A C -0.505 177.239 177.584 0.267 0.000 1.063 104 A CA 0.277 52.440 52.037 0.210 0.000 0.757 104 A CB -0.032 19.133 19.000 0.274 0.000 0.991 104 A HN 0.086 nan 8.150 nan 0.000 0.503 105 K N 3.361 123.901 120.400 0.234 0.000 2.138 105 K HA 0.593 4.913 4.320 -0.000 0.000 0.263 105 K C -2.862 173.763 176.600 0.040 0.000 0.965 105 K CA -1.844 54.547 56.287 0.172 0.000 0.868 105 K CB 0.322 32.869 32.500 0.079 0.000 1.083 105 K HN 0.355 nan 8.250 nan 0.000 0.443 106 P HA 0.034 nan 4.420 nan 0.000 0.267 106 P C 0.021 177.125 177.300 -0.327 0.000 1.200 106 P CA -0.091 62.593 63.100 -0.694 0.000 0.772 106 P CB 0.512 31.841 31.700 -0.618 0.000 0.855 107 L N 1.441 122.461 121.223 -0.339 0.000 2.202 107 L HA 0.164 4.504 4.340 -0.000 0.000 0.205 107 L C 0.654 177.631 176.870 0.178 0.000 1.083 107 L CA 0.908 55.735 54.840 -0.022 0.000 0.790 107 L CB -0.246 41.872 42.059 0.098 0.000 0.942 107 L HN 0.504 nan 8.230 nan 0.000 0.452 108 F N -2.775 117.047 119.950 -0.212 0.000 3.569 108 F HA 0.496 5.023 4.527 -0.000 0.000 0.328 108 F C -0.945 174.749 175.800 -0.176 0.000 1.077 108 F CA -1.130 56.775 58.000 -0.158 0.000 0.832 108 F CB 0.854 39.789 39.000 -0.108 0.000 1.588 108 F HN -0.234 nan 8.300 nan 0.000 0.482 109 T N -1.468 113.102 114.554 0.028 0.000 2.903 109 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 109 T C -1.593 173.146 174.700 0.065 0.000 1.093 109 T CA -0.473 61.564 62.100 -0.104 0.000 1.002 109 T CB 2.291 71.119 68.868 -0.068 0.000 1.127 109 T HN 0.986 nan 8.240 nan 0.000 0.488 110 E N 0.995 121.194 120.200 -0.002 0.000 2.199 110 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 110 E C -0.644 175.984 176.600 0.047 0.000 0.899 110 E CA -0.440 56.002 56.400 0.071 0.000 0.772 110 E CB 1.684 31.428 29.700 0.073 0.000 1.155 110 E HN 0.755 nan 8.360 nan 0.000 0.408 111 T N 3.823 118.411 114.554 0.056 0.000 2.901 111 T HA 0.217 4.567 4.350 -0.000 0.000 0.301 111 T C -0.102 174.634 174.700 0.060 0.000 1.012 111 T CA -0.297 61.826 62.100 0.038 0.000 1.135 111 T CB 0.643 69.532 68.868 0.035 0.000 0.936 111 T HN 0.408 nan 8.240 nan 0.000 0.539 112 Q N 1.109 120.924 119.800 0.025 0.000 2.241 112 Q HA 0.259 4.599 4.340 -0.000 0.000 0.262 112 Q C 1.319 177.327 176.000 0.014 0.000 1.014 112 Q CA -1.081 54.754 55.803 0.052 0.000 0.885 112 Q CB 1.221 29.948 28.738 -0.018 0.000 1.311 112 Q HN 0.913 nan 8.270 nan 0.000 0.461 113 W N 1.510 122.838 121.300 0.047 0.000 2.341 113 W HA -0.190 4.470 4.660 -0.000 0.000 0.283 113 W C 0.277 176.805 176.519 0.015 0.000 1.215 113 W CA 1.849 59.221 57.345 0.046 0.000 1.211 113 W CB -0.428 29.085 29.460 0.089 0.000 1.131 113 W HN 0.701 nan 8.180 nan 0.000 0.552 114 D N -0.765 119.021 120.400 -1.023 0.000 2.328 114 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 114 D C 1.889 177.928 176.300 -0.436 0.000 1.072 114 D CA 0.720 54.128 54.000 -0.986 0.000 0.850 114 D CB -0.578 39.394 40.800 -1.380 0.000 0.922 114 D HN 0.326 nan 8.370 nan 0.000 0.516 115 G N 0.369 109.009 108.800 -0.266 0.000 2.225 115 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 115 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 115 G C 0.453 175.276 174.900 -0.127 0.000 0.988 115 G CA 0.426 45.439 45.100 -0.146 0.000 0.625 115 G HN 0.818 nan 8.290 nan 0.000 0.527 116 S N 0.362 115.960 115.700 -0.170 0.000 2.592 116 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 116 S C -0.131 174.427 174.600 -0.069 0.000 1.326 116 S CA -0.405 57.726 58.200 -0.115 0.000 1.024 116 S CB 1.912 65.033 63.200 -0.133 0.000 0.921 116 S HN 0.250 nan 8.310 nan 0.000 0.527 117 E N 1.300 121.473 120.200 -0.045 0.000 2.115 117 E HA 0.275 4.625 4.350 -0.000 0.000 0.282 117 E C -0.840 175.742 176.600 -0.030 0.000 0.987 117 E CA -0.624 55.758 56.400 -0.030 0.000 0.797 117 E CB 1.406 31.089 29.700 -0.029 0.000 1.086 117 E HN 0.616 nan 8.360 nan 0.000 0.397 118 L N 6.697 127.907 121.223 -0.021 0.000 2.295 118 L HA 0.270 4.610 4.340 -0.000 0.000 0.288 118 L C -2.330 174.462 176.870 -0.130 0.000 1.079 118 L CA -1.776 53.052 54.840 -0.019 0.000 0.830 118 L CB 0.496 42.583 42.059 0.046 0.000 1.200 118 L HN 0.154 nan 8.230 nan 0.000 0.438 119 P HA 0.084 nan 4.420 nan 0.000 0.268 119 P C -0.897 176.076 177.300 -0.545 0.000 1.204 119 P CA -0.025 62.849 63.100 -0.376 0.000 0.768 119 P CB 0.841 32.359 31.700 -0.303 0.000 0.842 120 I N 4.391 124.466 120.570 -0.825 0.000 2.354 120 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 120 I C 0.271 175.854 176.117 -0.890 0.000 0.989 120 I CA -0.785 60.015 61.300 -0.833 0.000 1.188 120 I CB 0.414 37.696 38.000 -1.198 0.000 1.342 120 I HN 0.352 nan 8.210 nan 0.000 0.457 121 Y N 2.395 122.306 120.300 -0.649 0.000 2.650 121 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 121 Y C 0.253 175.998 175.900 -0.258 0.000 1.082 121 Y CA -1.023 56.722 58.100 -0.591 0.000 1.171 121 Y CB 0.973 38.663 38.460 -1.285 0.000 1.326 121 Y HN 0.445 nan 8.280 nan 0.000 0.513 122 D N 0.333 120.806 120.400 0.121 0.000 2.295 122 D HA 0.354 4.994 4.640 -0.000 0.000 0.248 122 D C 0.177 176.680 176.300 0.339 0.000 1.154 122 D CA -0.176 53.942 54.000 0.198 0.000 0.857 122 D CB 1.454 42.370 40.800 0.194 0.000 1.117 122 D HN 0.654 nan 8.370 nan 0.000 0.468 123 A N 4.306 127.295 122.820 0.281 0.000 2.250 123 A HA -0.019 4.301 4.320 -0.000 0.000 0.208 123 A C 1.855 179.539 177.584 0.166 0.000 1.254 123 A CA 0.321 52.530 52.037 0.287 0.000 0.858 123 A CB -0.404 18.681 19.000 0.143 0.000 0.820 123 A HN 0.557 nan 8.150 nan 0.000 0.484 124 K N 0.992 121.512 120.400 0.199 0.000 2.063 124 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 124 K C -1.052 175.635 176.600 0.144 0.000 1.048 124 K CA 2.000 58.395 56.287 0.180 0.000 0.928 124 K CB -1.003 31.626 32.500 0.216 0.000 0.713 124 K HN 0.340 nan 8.250 nan 0.000 0.442 125 P HA -0.144 nan 4.420 nan 0.000 0.215 125 P C 0.872 178.165 177.300 -0.011 0.000 1.153 125 P CA 1.026 64.168 63.100 0.070 0.000 0.853 125 P CB 0.080 31.820 31.700 0.065 0.000 0.788 126 L N -0.966 120.223 121.223 -0.056 0.000 2.156 126 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 126 L C 2.444 179.257 176.870 -0.095 0.000 1.095 126 L CA 1.734 56.506 54.840 -0.113 0.000 0.770 126 L CB -1.537 40.431 42.059 -0.151 0.000 0.914 126 L HN 0.009 nan 8.230 nan 0.000 0.439 127 Q N -0.673 119.078 119.800 -0.081 0.000 2.046 127 Q HA -0.189 4.150 4.340 -0.000 0.000 0.200 127 Q C 1.787 177.781 176.000 -0.010 0.000 0.975 127 Q CA 1.526 57.232 55.803 -0.161 0.000 0.836 127 Q CB -0.139 28.373 28.738 -0.378 0.000 0.896 127 Q HN 0.442 nan 8.270 nan 0.000 0.428 128 D N 0.704 121.171 120.400 0.112 0.000 2.123 128 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 128 D C 1.821 178.170 176.300 0.080 0.000 0.992 128 D CA 1.337 55.435 54.000 0.164 0.000 0.833 128 D CB -0.361 40.529 40.800 0.150 0.000 0.954 128 D HN 0.260 nan 8.370 nan 0.000 0.455 129 A N 1.046 123.876 122.820 0.017 0.000 1.884 129 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 129 A C 2.211 179.766 177.584 -0.048 0.000 1.197 129 A CA 1.611 53.633 52.037 -0.025 0.000 0.637 129 A CB -0.999 17.945 19.000 -0.094 0.000 0.827 129 A HN 0.272 nan 8.150 nan 0.000 0.450 130 L N -0.054 121.099 121.223 -0.116 0.000 2.079 130 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 130 L C 2.404 179.216 176.870 -0.096 0.000 1.081 130 L CA 1.995 56.697 54.840 -0.230 0.000 0.752 130 L CB -0.426 41.443 42.059 -0.317 0.000 0.896 130 L HN 0.190 nan 8.230 nan 0.000 0.433 131 V N -0.468 119.464 119.914 0.031 0.000 2.407 131 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 131 V C 2.549 178.736 176.094 0.156 0.000 1.055 131 V CA 1.690 64.061 62.300 0.119 0.000 1.049 131 V CB -0.755 31.155 31.823 0.146 0.000 0.662 131 V HN 0.456 nan 8.190 nan 0.000 0.455 132 E N -0.770 119.530 120.200 0.167 0.000 2.153 132 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 132 E C 1.990 178.840 176.600 0.417 0.000 0.988 132 E CA 1.468 58.027 56.400 0.264 0.000 0.811 132 E CB -0.180 29.687 29.700 0.279 0.000 0.746 132 E HN 0.773 nan 8.360 nan 0.000 0.466 133 Y N -0.130 120.276 120.300 0.177 0.000 2.230 133 Y HA 0.012 4.562 4.550 -0.000 0.000 0.294 133 Y C 2.069 178.266 175.900 0.494 0.000 1.120 133 Y CA 1.088 59.351 58.100 0.271 0.000 1.129 133 Y CB -0.400 38.032 38.460 -0.046 0.000 1.040 133 Y HN -0.081 nan 8.280 nan 0.000 0.519 134 F N 0.191 120.273 119.950 0.220 0.000 2.259 134 F HA 0.127 4.653 4.527 -0.000 0.000 0.298 134 F C 1.576 177.417 175.800 0.069 0.000 1.088 134 F CA 0.400 58.483 58.000 0.137 0.000 1.358 134 F CB -0.423 38.680 39.000 0.172 0.000 1.040 134 F HN 0.271 nan 8.300 nan 0.000 0.505 135 G N 0.640 109.585 108.800 0.241 0.000 2.757 135 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.638 135 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.638 135 G C -0.379 174.564 174.900 0.071 0.000 1.344 135 G CA -0.497 44.647 45.100 0.074 0.000 0.855 135 G HN 0.376 nan 8.290 nan 0.000 0.537 136 T N -2.761 111.790 114.554 -0.005 0.000 2.922 136 T HA 0.705 5.055 4.350 -0.000 0.000 0.281 136 T C 1.133 175.781 174.700 -0.087 0.000 1.005 136 T CA 0.560 62.648 62.100 -0.020 0.000 0.982 136 T CB 2.032 70.888 68.868 -0.019 0.000 1.158 136 T HN 0.740 nan 8.240 nan 0.000 0.566 137 E N -0.138 120.009 120.200 -0.089 0.000 2.118 137 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 137 E C 1.753 178.277 176.600 -0.126 0.000 0.992 137 E CA 1.526 57.847 56.400 -0.133 0.000 0.804 137 E CB -0.012 29.629 29.700 -0.097 0.000 0.741 137 E HN 0.661 nan 8.360 nan 0.000 0.458 138 Q N -0.033 119.714 119.800 -0.089 0.000 2.376 138 Q HA 0.022 4.362 4.340 -0.000 0.000 0.206 138 Q C -0.179 175.774 176.000 -0.078 0.000 0.921 138 Q CA 0.525 56.282 55.803 -0.076 0.000 0.911 138 Q CB 0.623 29.328 28.738 -0.055 0.000 1.032 138 Q HN -0.025 nan 8.270 nan 0.000 0.510 139 D N 0.337 120.686 120.400 -0.085 0.000 2.502 139 D HA 0.146 4.786 4.640 -0.000 0.000 0.301 139 D C -0.918 175.312 176.300 -0.116 0.000 1.202 139 D CA -0.250 53.694 54.000 -0.094 0.000 0.878 139 D CB 0.173 40.925 40.800 -0.080 0.000 1.062 139 D HN 0.037 nan 8.370 nan 0.000 0.499 140 R N 1.181 121.607 120.500 -0.124 0.000 2.491 140 R HA 0.413 4.753 4.340 -0.000 0.000 0.283 140 R C 1.006 177.252 176.300 -0.090 0.000 1.072 140 R CA 0.164 56.198 56.100 -0.110 0.000 1.048 140 R CB 1.667 31.857 30.300 -0.184 0.000 0.983 140 R HN 0.233 nan 8.270 nan 0.000 0.450 141 R N 0.548 121.012 120.500 -0.060 0.000 2.548 141 R HA 0.249 4.589 4.340 -0.000 0.000 0.107 141 R C 0.261 176.327 176.300 -0.391 0.000 1.296 141 R CA -0.754 55.153 56.100 -0.321 0.000 1.097 141 R CB 0.191 30.270 30.300 -0.367 0.000 0.937 141 R HN 0.548 nan 8.270 nan 0.000 0.400 142 H N 1.997 121.032 119.070 -0.059 0.000 2.595 142 H HA 0.102 4.658 4.556 -0.000 0.000 0.264 142 H C -0.647 174.545 175.328 -0.226 0.000 1.503 142 H CA -0.225 55.692 56.048 -0.219 0.000 1.142 142 H CB -0.849 28.606 29.762 -0.512 0.000 1.554 142 H HN 0.309 nan 8.280 nan 0.000 0.501 143 Y N -0.229 119.923 120.300 -0.247 0.000 2.330 143 Y HA 0.399 4.949 4.550 -0.000 0.000 0.341 143 Y C -2.372 173.261 175.900 -0.444 0.000 1.278 143 Y CA -3.142 54.640 58.100 -0.531 0.000 1.453 143 Y CB -0.591 37.681 38.460 -0.313 0.000 1.342 143 Y HN -0.038 nan 8.280 nan 0.000 0.590 144 P HA 0.170 nan 4.420 nan 0.000 0.267 144 P C -0.818 176.336 177.300 -0.243 0.000 1.200 144 P CA 0.144 63.065 63.100 -0.297 0.000 0.772 144 P CB 0.449 32.031 31.700 -0.196 0.000 0.855 145 A N 4.529 127.239 122.820 -0.185 0.000 2.498 145 A HA 0.251 4.571 4.320 -0.000 0.000 0.239 145 A C -2.008 175.556 177.584 -0.033 0.000 1.068 145 A CA -0.897 51.058 52.037 -0.136 0.000 0.766 145 A CB -1.200 17.758 19.000 -0.071 0.000 1.003 145 A HN 0.412 nan 8.150 nan 0.000 0.497 146 P HA 0.254 nan 4.420 nan 0.000 0.260 146 P C 0.937 178.247 177.300 0.016 0.000 1.207 146 P CA 1.911 65.037 63.100 0.043 0.000 0.780 146 P CB 0.449 32.185 31.700 0.060 0.000 0.789 147 G N 2.279 111.073 108.800 -0.011 0.000 2.157 147 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 147 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 147 G C 0.420 175.309 174.900 -0.018 0.000 0.979 147 G CA 0.182 45.264 45.100 -0.030 0.000 0.650 147 G HN 0.692 nan 8.290 nan 0.000 0.529 148 S N -0.539 115.160 115.700 -0.003 0.000 2.600 148 S HA 0.670 5.140 4.470 -0.000 0.000 0.265 148 S C -0.145 174.453 174.600 -0.003 0.000 1.325 148 S CA -0.350 57.898 58.200 0.079 0.000 1.002 148 S CB 1.043 64.273 63.200 0.050 0.000 0.921 148 S HN 0.453 nan 8.310 nan 0.000 0.554 149 F N 1.131 121.090 119.950 0.015 0.000 2.334 149 F HA 0.463 4.990 4.527 -0.000 0.000 0.367 149 F C -0.159 175.661 175.800 0.034 0.000 1.115 149 F CA -1.112 56.901 58.000 0.021 0.000 1.116 149 F CB 0.963 39.973 39.000 0.017 0.000 1.230 149 F HN 0.347 nan 8.300 nan 0.000 0.484 150 I N 5.029 125.660 120.570 0.101 0.000 2.354 150 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 150 I C -0.143 176.047 176.117 0.122 0.000 1.007 150 I CA -0.778 60.592 61.300 0.117 0.000 1.167 150 I CB 1.204 39.254 38.000 0.083 0.000 1.320 150 I HN 0.159 nan 8.210 nan 0.000 0.458 151 V N 7.152 127.154 119.914 0.146 0.000 2.555 151 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 151 V C -0.233 175.965 176.094 0.173 0.000 1.044 151 V CA 0.252 62.618 62.300 0.110 0.000 1.026 151 V CB 1.017 32.864 31.823 0.039 0.000 0.981 151 V HN 0.931 nan 8.190 nan 0.000 0.480 152 C N 5.422 124.795 119.300 0.122 0.000 2.626 152 C HA 0.727 5.187 4.460 -0.000 0.000 0.310 152 C C 0.541 175.581 174.990 0.084 0.000 1.191 152 C CA -0.942 58.168 59.018 0.152 0.000 1.517 152 C CB 1.111 28.890 27.740 0.065 0.000 2.102 152 C HN 1.040 nan 8.230 nan 0.000 0.479 153 A N 4.242 127.127 122.820 0.108 0.000 2.805 153 A HA 0.439 4.759 4.320 -0.000 0.000 0.301 153 A C 0.320 177.843 177.584 -0.102 0.000 1.557 153 A CA -0.014 52.021 52.037 -0.004 0.000 1.254 153 A CB -0.442 18.538 19.000 -0.032 0.000 1.114 153 A HN 0.914 nan 8.150 nan 0.000 0.553 154 N N 1.430 120.093 118.700 -0.061 0.000 2.381 154 N HA 0.727 5.467 4.740 -0.000 0.000 0.294 154 N C -0.924 174.550 175.510 -0.061 0.000 1.216 154 N CA -0.648 52.358 53.050 -0.073 0.000 0.803 154 N CB 1.943 40.401 38.487 -0.049 0.000 1.372 154 N HN 0.312 nan 8.380 nan 0.000 0.500 155 K N -1.293 119.066 120.400 -0.068 0.000 2.548 155 K HA 0.737 5.057 4.320 -0.000 0.000 0.282 155 K C -1.315 175.243 176.600 -0.069 0.000 1.006 155 K CA -0.695 55.553 56.287 -0.064 0.000 0.892 155 K CB 2.381 34.838 32.500 -0.071 0.000 1.499 155 K HN 0.907 nan 8.250 nan 0.000 0.433 156 G N -0.268 108.487 108.800 -0.074 0.000 2.466 156 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 156 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 156 G C -2.149 172.697 174.900 -0.090 0.000 1.460 156 G CA -0.407 44.645 45.100 -0.080 0.000 0.791 156 G HN 0.455 nan 8.290 nan 0.000 0.505 157 V N -0.629 119.228 119.914 -0.094 0.000 2.888 157 V HA 0.867 4.987 4.120 -0.000 0.000 0.309 157 V C -0.712 175.351 176.094 -0.052 0.000 1.114 157 V CA -0.288 61.958 62.300 -0.091 0.000 0.940 157 V CB 2.275 34.002 31.823 -0.159 0.000 1.021 157 V HN 1.042 nan 8.190 nan 0.000 0.426 158 T N 4.969 119.504 114.554 -0.032 0.000 2.856 158 T HA 0.920 5.270 4.350 -0.000 0.000 0.283 158 T C -0.583 174.116 174.700 -0.002 0.000 1.008 158 T CA 0.139 62.233 62.100 -0.011 0.000 0.997 158 T CB 1.530 70.392 68.868 -0.010 0.000 0.992 158 T HN 1.376 nan 8.240 nan 0.000 0.454 159 A N 2.252 125.079 122.820 0.012 0.000 2.574 159 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 159 A C -1.103 176.489 177.584 0.012 0.000 1.062 159 A CA -0.790 51.257 52.037 0.016 0.000 0.686 159 A CB 1.611 20.635 19.000 0.040 0.000 1.285 159 A HN 0.761 nan 8.150 nan 0.000 0.403 160 E N 0.873 121.069 120.200 -0.006 0.000 2.221 160 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 160 E C -0.823 175.750 176.600 -0.046 0.000 0.933 160 E CA -0.787 55.603 56.400 -0.017 0.000 0.809 160 E CB 1.443 31.130 29.700 -0.021 0.000 1.190 160 E HN 0.575 nan 8.360 nan 0.000 0.406 161 R N 4.531 125.002 120.500 -0.047 0.000 2.473 161 R HA 0.370 4.709 4.340 -0.000 0.000 0.303 161 R C -2.659 173.599 176.300 -0.070 0.000 1.002 161 R CA -1.995 54.047 56.100 -0.098 0.000 0.884 161 R CB 1.523 31.784 30.300 -0.064 0.000 1.173 161 R HN 0.407 nan 8.270 nan 0.000 0.464 162 P HA -0.020 nan 4.420 nan 0.000 0.273 162 P C -0.836 176.445 177.300 -0.031 0.000 1.258 162 P CA -0.045 63.023 63.100 -0.053 0.000 0.802 162 P CB 0.547 32.210 31.700 -0.062 0.000 1.040 163 K N 1.653 122.045 120.400 -0.015 0.000 2.155 163 K HA 0.079 4.399 4.320 -0.000 0.000 0.240 163 K C -0.117 176.486 176.600 0.005 0.000 1.193 163 K CA 0.267 56.554 56.287 0.001 0.000 1.104 163 K CB -1.276 31.225 32.500 0.002 0.000 1.558 163 K HN 0.369 nan 8.250 nan 0.000 0.313 164 N N 0.716 119.424 118.700 0.013 0.000 2.678 164 N HA -0.250 4.490 4.740 -0.000 0.000 0.250 164 N C -0.217 175.301 175.510 0.013 0.000 1.136 164 N CA 1.083 54.152 53.050 0.031 0.000 0.757 164 N CB -0.741 37.771 38.487 0.041 0.000 1.135 164 N HN 0.622 nan 8.380 nan 0.000 0.565 165 D N -0.448 119.945 120.400 -0.011 0.000 2.423 165 D HA 0.213 4.853 4.640 -0.000 0.000 0.238 165 D C 1.169 177.458 176.300 -0.018 0.000 1.142 165 D CA 0.789 54.780 54.000 -0.015 0.000 0.884 165 D CB 0.897 41.682 40.800 -0.025 0.000 1.199 165 D HN 0.289 nan 8.370 nan 0.000 0.438 166 A N 3.538 126.353 122.820 -0.008 0.000 1.872 166 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 166 A C 1.058 178.630 177.584 -0.019 0.000 1.187 166 A CA 0.758 52.792 52.037 -0.004 0.000 0.614 166 A CB -0.068 18.933 19.000 0.001 0.000 0.826 166 A HN 0.628 nan 8.150 nan 0.000 0.442 167 D N 0.163 120.550 120.400 -0.023 0.000 2.383 167 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 167 D C 0.642 176.916 176.300 -0.044 0.000 1.263 167 D CA 0.121 54.104 54.000 -0.028 0.000 0.936 167 D CB 0.056 40.844 40.800 -0.021 0.000 1.053 167 D HN 0.281 nan 8.370 nan 0.000 0.507 168 M N 2.348 121.912 119.600 -0.060 0.000 2.568 168 M HA 0.036 4.516 4.480 -0.000 0.000 0.226 168 M C 0.247 176.508 176.300 -0.066 0.000 1.148 168 M CA -0.115 55.133 55.300 -0.087 0.000 1.007 168 M CB -0.298 32.218 32.600 -0.140 0.000 1.651 168 M HN 0.176 nan 8.290 nan 0.000 0.488 169 K N -0.769 119.604 120.400 -0.045 0.000 0.920 169 K HA -0.202 4.118 4.320 -0.000 0.000 0.792 169 K C -1.615 174.966 176.600 -0.031 0.000 1.965 169 K CA 0.817 57.084 56.287 -0.033 0.000 1.409 169 K CB -1.648 30.834 32.500 -0.031 0.000 2.594 169 K HN 0.065 nan 8.250 nan 0.000 0.329 170 P HA -0.134 nan 4.420 nan 0.000 0.202 170 P C 0.970 178.261 177.300 -0.015 0.000 1.171 170 P CA 2.098 65.189 63.100 -0.015 0.000 0.925 170 P CB -0.152 31.542 31.700 -0.009 0.000 0.760 171 G N -0.200 108.594 108.800 -0.010 0.000 3.332 171 G HA2 0.039 3.999 3.960 -0.000 0.000 0.242 171 G HA3 0.039 3.999 3.960 -0.000 0.000 0.242 171 G C 0.609 175.503 174.900 -0.010 0.000 1.276 171 G CA -0.151 44.947 45.100 -0.004 0.000 0.988 171 G HN 0.393 nan 8.290 nan 0.000 0.517 172 Q N -1.042 118.740 119.800 -0.031 0.000 2.162 172 Q HA 0.702 5.042 4.340 -0.000 0.000 0.197 172 Q C 0.332 176.294 176.000 -0.064 0.000 1.013 172 Q CA -0.259 55.515 55.803 -0.050 0.000 1.040 172 Q CB 1.781 30.472 28.738 -0.078 0.000 1.114 172 Q HN 0.277 nan 8.270 nan 0.000 0.547 173 G N -1.373 107.365 108.800 -0.103 0.000 2.428 173 G HA2 0.213 4.173 3.960 -0.000 0.000 0.304 173 G HA3 0.213 4.173 3.960 -0.000 0.000 0.304 173 G C -1.288 173.508 174.900 -0.174 0.000 1.303 173 G CA -0.501 44.530 45.100 -0.114 0.000 0.825 173 G HN 0.568 nan 8.290 nan 0.000 0.484 174 Y N 0.066 120.405 120.300 0.066 0.000 2.396 174 Y HA 0.433 4.983 4.550 -0.000 0.000 0.292 174 Y C 1.864 177.876 175.900 0.185 0.000 1.128 174 Y CA 1.104 59.262 58.100 0.096 0.000 1.194 174 Y CB 0.489 38.984 38.460 0.058 0.000 1.124 174 Y HN 0.726 nan 8.280 nan 0.000 0.543 175 G N -0.728 108.343 108.800 0.451 0.000 2.630 175 G HA2 0.548 4.508 3.960 -0.000 0.000 0.296 175 G HA3 0.548 4.508 3.960 -0.000 0.000 0.296 175 G C -1.924 173.228 174.900 0.420 0.000 1.285 175 G CA -0.540 44.826 45.100 0.442 0.000 0.958 175 G HN -0.137 nan 8.290 nan 0.000 0.479 176 V N 1.354 121.494 119.914 0.375 0.000 2.760 176 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 176 V C -1.463 174.858 176.094 0.379 0.000 1.077 176 V CA -0.725 61.752 62.300 0.294 0.000 0.910 176 V CB 1.749 33.663 31.823 0.151 0.000 1.008 176 V HN 0.895 nan 8.190 nan 0.000 0.424 177 W N 4.331 125.754 121.300 0.205 0.000 3.029 177 W HA 0.882 5.542 4.660 -0.000 0.000 0.339 177 W C -1.139 175.490 176.519 0.182 0.000 1.198 177 W CA -0.575 56.898 57.345 0.214 0.000 1.148 177 W CB 1.209 30.770 29.460 0.169 0.000 1.451 177 W HN 0.733 nan 8.180 nan 0.000 0.564 178 S N 0.779 116.712 115.700 0.388 0.000 2.579 178 S HA 0.906 5.376 4.470 -0.000 0.000 0.272 178 S C -1.187 173.640 174.600 0.378 0.000 1.141 178 S CA -0.665 57.628 58.200 0.156 0.000 0.843 178 S CB 1.880 65.105 63.200 0.043 0.000 1.122 178 S HN 1.348 nan 8.310 nan 0.000 0.468 179 A N 0.973 123.901 122.820 0.181 0.000 2.587 179 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 179 A C -1.427 176.085 177.584 -0.121 0.000 1.087 179 A CA -0.785 51.236 52.037 -0.027 0.000 0.692 179 A CB 1.375 20.351 19.000 -0.040 0.000 1.291 179 A HN 1.249 nan 8.150 nan 0.000 0.407 180 I N 0.383 120.821 120.570 -0.220 0.000 2.656 180 I HA 0.718 4.888 4.170 -0.000 0.000 0.292 180 I C -0.626 175.409 176.117 -0.137 0.000 1.144 180 I CA -0.576 60.635 61.300 -0.147 0.000 1.038 180 I CB 1.946 39.859 38.000 -0.145 0.000 1.244 180 I HN 1.009 nan 8.210 nan 0.000 0.420 181 A N 7.212 129.993 122.820 -0.065 0.000 2.381 181 A HA 0.742 5.062 4.320 -0.000 0.000 0.299 181 A C -1.642 175.868 177.584 -0.124 0.000 1.049 181 A CA -0.431 51.549 52.037 -0.095 0.000 0.715 181 A CB 1.462 20.379 19.000 -0.138 0.000 1.222 181 A HN 0.599 nan 8.150 nan 0.000 0.428 182 I N 1.723 122.149 120.570 -0.241 0.000 2.404 182 I HA 0.618 4.788 4.170 -0.000 0.000 0.293 182 I C -0.469 175.228 176.117 -0.700 0.000 0.992 182 I CA 0.030 60.937 61.300 -0.655 0.000 1.149 182 I CB 1.973 39.480 38.000 -0.822 0.000 1.315 182 I HN 0.405 nan 8.210 nan 0.000 0.446 183 S N 7.408 122.579 115.700 -0.882 0.000 2.596 183 S HA 0.553 5.023 4.470 -0.000 0.000 0.318 183 S C -0.820 173.374 174.600 -0.677 0.000 1.097 183 S CA -0.318 57.418 58.200 -0.773 0.000 1.080 183 S CB 0.362 62.859 63.200 -1.171 0.000 0.991 183 S HN 0.348 nan 8.310 nan 0.000 0.471 184 F N 2.373 122.258 119.950 -0.107 0.000 2.420 184 F HA 0.535 5.062 4.527 -0.000 0.000 0.352 184 F C 0.961 176.920 175.800 0.266 0.000 1.108 184 F CA -0.765 57.235 58.000 0.000 0.000 1.162 184 F CB 0.539 39.461 39.000 -0.130 0.000 1.118 184 F HN 0.619 nan 8.300 nan 0.000 0.510 185 A N 4.165 127.260 122.820 0.458 0.000 2.407 185 A HA 0.212 4.532 4.320 -0.000 0.000 0.248 185 A C 1.320 179.043 177.584 0.230 0.000 1.082 185 A CA -0.412 51.836 52.037 0.350 0.000 0.785 185 A CB 0.380 19.531 19.000 0.251 0.000 1.020 185 A HN 0.958 nan 8.150 nan 0.000 0.489 186 K N -0.043 120.443 120.400 0.143 0.000 2.097 186 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 186 K C -0.237 176.415 176.600 0.087 0.000 1.050 186 K CA 1.420 57.771 56.287 0.107 0.000 0.938 186 K CB 0.161 32.696 32.500 0.058 0.000 0.718 186 K HN 0.743 nan 8.250 nan 0.000 0.442 187 D N -0.208 120.239 120.400 0.078 0.000 2.432 187 D HA 0.162 4.802 4.640 -0.000 0.000 0.265 187 D C -2.331 174.016 176.300 0.077 0.000 1.160 187 D CA -2.463 51.577 54.000 0.066 0.000 0.911 187 D CB 1.391 42.221 40.800 0.050 0.000 1.052 187 D HN -0.200 nan 8.370 nan 0.000 0.508 188 P HA -0.081 nan 4.420 nan 0.000 0.229 188 P C 1.141 178.483 177.300 0.071 0.000 1.150 188 P CA 1.070 64.229 63.100 0.098 0.000 0.765 188 P CB 0.205 31.967 31.700 0.103 0.000 0.783 189 T N -5.138 109.448 114.554 0.054 0.000 3.081 189 T HA 0.160 4.510 4.350 -0.000 0.000 0.255 189 T C 1.523 176.243 174.700 0.034 0.000 1.113 189 T CA 0.586 62.710 62.100 0.040 0.000 1.082 189 T CB -0.093 68.794 68.868 0.031 0.000 0.939 189 T HN 0.077 nan 8.240 nan 0.000 0.506 190 K N 0.264 120.687 120.400 0.038 0.000 2.362 190 K HA 0.203 4.523 4.320 -0.000 0.000 0.203 190 K C -0.334 176.282 176.600 0.026 0.000 1.198 190 K CA 0.158 56.462 56.287 0.028 0.000 0.908 190 K CB 0.598 33.116 32.500 0.031 0.000 1.236 190 K HN 0.298 nan 8.250 nan 0.000 0.487 191 D N 0.797 121.223 120.400 0.043 0.000 2.198 191 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 191 D C -0.767 175.593 176.300 0.099 0.000 1.010 191 D CA -0.084 53.946 54.000 0.050 0.000 0.880 191 D CB 2.116 42.936 40.800 0.034 0.000 1.209 191 D HN -0.119 nan 8.370 nan 0.000 0.451 192 S N 0.447 116.217 115.700 0.118 0.000 2.610 192 S HA 0.348 4.818 4.470 -0.000 0.000 0.273 192 S C 0.105 174.895 174.600 0.317 0.000 1.274 192 S CA -0.505 57.805 58.200 0.184 0.000 1.023 192 S CB 0.699 63.986 63.200 0.145 0.000 0.962 192 S HN 0.302 nan 8.310 nan 0.000 0.523 193 S N 3.048 118.889 115.700 0.235 0.000 2.603 193 S HA 0.412 4.882 4.470 -0.000 0.000 0.268 193 S C -0.151 174.464 174.600 0.024 0.000 1.317 193 S CA -0.439 57.822 58.200 0.102 0.000 1.012 193 S CB 0.616 63.759 63.200 -0.095 0.000 0.926 193 S HN 0.779 nan 8.310 nan 0.000 0.539 194 M N 2.341 121.754 119.600 -0.311 0.000 2.464 194 M HA 0.580 5.060 4.480 -0.000 0.000 0.308 194 M C -2.093 173.782 176.300 -0.708 0.000 1.127 194 M CA -0.578 54.417 55.300 -0.509 0.000 0.913 194 M CB 1.087 33.451 32.600 -0.394 0.000 1.689 194 M HN 0.513 nan 8.290 nan 0.000 0.445 195 F N 3.030 122.660 119.950 -0.534 0.000 2.458 195 F HA 0.648 5.174 4.527 -0.000 0.000 0.336 195 F C -0.607 174.963 175.800 -0.383 0.000 1.114 195 F CA -0.596 57.167 58.000 -0.395 0.000 0.987 195 F CB 2.024 40.858 39.000 -0.278 0.000 1.130 195 F HN 0.201 nan 8.300 nan 0.000 0.458 196 V N 3.840 123.709 119.914 -0.075 0.000 2.483 196 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 196 V C -0.592 175.468 176.094 -0.058 0.000 1.027 196 V CA -0.830 61.412 62.300 -0.097 0.000 0.855 196 V CB 1.731 33.485 31.823 -0.115 0.000 0.995 196 V HN 0.695 nan 8.190 nan 0.000 0.424 197 E N 2.913 123.079 120.200 -0.056 0.000 2.221 197 E HA 0.691 5.040 4.350 -0.000 0.000 0.268 197 E C -1.379 175.204 176.600 -0.029 0.000 0.933 197 E CA -0.795 55.571 56.400 -0.057 0.000 0.809 197 E CB 2.687 32.334 29.700 -0.087 0.000 1.190 197 E HN 0.619 nan 8.360 nan 0.000 0.406 198 D N -0.163 120.231 120.400 -0.011 0.000 2.602 198 D HA 0.698 5.338 4.640 -0.000 0.000 0.236 198 D C -1.887 174.316 176.300 -0.162 0.000 1.209 198 D CA -0.495 53.509 54.000 0.006 0.000 0.831 198 D CB 2.073 42.988 40.800 0.193 0.000 1.478 198 D HN 0.520 nan 8.370 nan 0.000 0.438 199 A N 0.365 122.926 122.820 -0.431 0.000 2.605 199 A HA 0.865 5.185 4.320 -0.000 0.000 0.294 199 A C -0.599 176.373 177.584 -1.020 0.000 1.062 199 A CA 0.011 51.529 52.037 -0.865 0.000 0.682 199 A CB 1.637 20.382 19.000 -0.424 0.000 1.278 199 A HN 0.824 nan 8.150 nan 0.000 0.410 200 G N -0.888 107.026 108.800 -1.477 0.000 2.506 200 G HA2 0.639 4.599 3.960 -0.000 0.000 0.292 200 G HA3 0.639 4.599 3.960 -0.000 0.000 0.292 200 G C -1.541 173.154 174.900 -0.342 0.000 1.425 200 G CA -0.025 44.692 45.100 -0.637 0.000 0.788 200 G HN 1.350 nan 8.290 nan 0.000 0.490 201 V N 0.173 120.188 119.914 0.169 0.000 2.713 201 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 201 V C -0.534 175.922 176.094 0.603 0.000 1.052 201 V CA -0.663 61.823 62.300 0.310 0.000 0.967 201 V CB 2.051 33.981 31.823 0.179 0.000 1.019 201 V HN 0.706 nan 8.190 nan 0.000 0.459 202 W N 2.557 124.034 121.300 0.296 0.000 2.475 202 W HA 0.403 5.063 4.660 -0.000 0.000 0.317 202 W C 0.396 177.021 176.519 0.178 0.000 1.046 202 W CA -0.760 56.715 57.345 0.217 0.000 1.215 202 W CB 1.986 31.578 29.460 0.220 0.000 1.335 202 W HN 0.695 nan 8.180 nan 0.000 0.471 203 E N 2.164 122.172 120.200 -0.320 0.000 2.400 203 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 203 E C 1.168 177.612 176.600 -0.259 0.000 1.012 203 E CA 0.459 56.719 56.400 -0.234 0.000 0.875 203 E CB 0.415 29.985 29.700 -0.217 0.000 0.859 203 E HN 0.392 nan 8.360 nan 0.000 0.498 204 T N -0.309 113.689 114.554 -0.928 0.000 2.928 204 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 204 T C -1.935 172.392 174.700 -0.622 0.000 1.008 204 T CA -1.905 59.781 62.100 -0.690 0.000 1.057 204 T CB 2.379 70.838 68.868 -0.681 0.000 1.018 204 T HN -0.230 nan 8.240 nan 0.000 0.493 205 P HA 0.070 nan 4.420 nan 0.000 0.249 205 P C -0.023 177.162 177.300 -0.191 0.000 1.229 205 P CA 0.006 62.695 63.100 -0.684 0.000 0.788 205 P CB 0.186 31.375 31.700 -0.851 0.000 1.072 206 N N 1.448 120.113 118.700 -0.060 0.000 2.500 206 N HA 0.011 4.751 4.740 -0.000 0.000 0.236 206 N C 1.087 176.704 175.510 0.177 0.000 1.022 206 N CA 0.004 53.086 53.050 0.053 0.000 0.935 206 N CB 0.833 39.333 38.487 0.021 0.000 1.147 206 N HN 0.099 nan 8.380 nan 0.000 0.512 207 E N 2.545 122.816 120.200 0.120 0.000 2.097 207 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 207 E C 0.823 177.396 176.600 -0.045 0.000 1.000 207 E CA 1.370 57.807 56.400 0.060 0.000 0.804 207 E CB 0.108 29.867 29.700 0.099 0.000 0.740 207 E HN 0.568 nan 8.360 nan 0.000 0.454 208 D N 0.002 120.398 120.400 -0.007 0.000 2.149 208 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 208 D C 1.899 178.164 176.300 -0.057 0.000 0.990 208 D CA 1.405 55.381 54.000 -0.039 0.000 0.839 208 D CB 0.032 40.825 40.800 -0.012 0.000 0.948 208 D HN 0.206 nan 8.370 nan 0.000 0.460 209 E N 0.480 120.693 120.200 0.021 0.000 2.150 209 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 209 E C 2.128 178.697 176.600 -0.052 0.000 0.985 209 E CA 0.412 56.860 56.400 0.080 0.000 0.814 209 E CB -0.593 29.248 29.700 0.235 0.000 0.752 209 E HN 0.254 nan 8.360 nan 0.000 0.466 210 L N 0.556 121.626 121.223 -0.254 0.000 1.989 210 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 210 L C 2.155 178.566 176.870 -0.766 0.000 1.071 210 L CA 1.838 56.076 54.840 -1.003 0.000 0.749 210 L CB -0.821 40.603 42.059 -1.059 0.000 0.890 210 L HN 0.299 nan 8.230 nan 0.000 0.431 211 L N -0.662 120.230 121.223 -0.553 0.000 2.089 211 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 211 L C 2.550 179.180 176.870 -0.401 0.000 1.079 211 L CA 1.876 56.438 54.840 -0.465 0.000 0.758 211 L CB -0.967 40.920 42.059 -0.286 0.000 0.891 211 L HN 0.439 nan 8.230 nan 0.000 0.433 212 E N -0.647 119.377 120.200 -0.293 0.000 2.031 212 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 212 E C 2.121 178.565 176.600 -0.261 0.000 0.994 212 E CA 1.541 57.812 56.400 -0.214 0.000 0.800 212 E CB -0.277 29.358 29.700 -0.108 0.000 0.752 212 E HN 0.392 nan 8.360 nan 0.000 0.447 213 Y N 1.495 121.501 120.300 -0.490 0.000 2.114 213 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 213 Y C 2.046 177.539 175.900 -0.679 0.000 1.165 213 Y CA 1.205 58.971 58.100 -0.556 0.000 1.148 213 Y CB -0.451 37.502 38.460 -0.845 0.000 0.972 213 Y HN -0.021 nan 8.280 nan 0.000 0.504 214 L N 0.503 121.169 121.223 -0.928 0.000 1.989 214 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 214 L C 2.521 178.770 176.870 -1.036 0.000 1.071 214 L CA 2.329 56.376 54.840 -1.322 0.000 0.749 214 L CB -1.469 39.770 42.059 -1.366 0.000 0.890 214 L HN 0.268 nan 8.230 nan 0.000 0.431 215 E N -0.532 119.293 120.200 -0.625 0.000 2.160 215 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 215 E C 2.158 178.589 176.600 -0.282 0.000 0.991 215 E CA 1.339 57.539 56.400 -0.334 0.000 0.810 215 E CB -0.539 29.025 29.700 -0.226 0.000 0.742 215 E HN 0.419 nan 8.360 nan 0.000 0.466 216 G N -0.258 108.325 108.800 -0.362 0.000 2.464 216 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 216 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 216 G C 1.482 176.205 174.900 -0.296 0.000 1.138 216 G CA 0.195 45.117 45.100 -0.296 0.000 0.793 216 G HN 0.058 nan 8.290 nan 0.000 0.539 217 R N 0.646 120.894 120.500 -0.421 0.000 2.115 217 R HA 0.078 4.418 4.340 -0.000 0.000 0.230 217 R C 2.487 178.827 176.300 0.065 0.000 1.111 217 R CA 0.410 56.364 56.100 -0.243 0.000 0.976 217 R CB -0.661 29.447 30.300 -0.320 0.000 0.870 217 R HN 0.351 nan 8.270 nan 0.000 0.445 218 R N 0.795 121.412 120.500 0.195 0.000 2.103 218 R HA -0.107 4.232 4.340 -0.000 0.000 0.242 218 R C 2.086 178.563 176.300 0.295 0.000 1.142 218 R CA 1.196 57.479 56.100 0.305 0.000 0.960 218 R CB -0.119 30.440 30.300 0.433 0.000 0.858 218 R HN 0.136 nan 8.270 nan 0.000 0.439 219 K N 0.309 120.786 120.400 0.129 0.000 2.026 219 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 219 K C 2.139 178.788 176.600 0.082 0.000 1.048 219 K CA 1.393 57.715 56.287 0.057 0.000 0.929 219 K CB -0.369 32.039 32.500 -0.153 0.000 0.713 219 K HN 0.155 nan 8.250 nan 0.000 0.439 220 A N 1.477 124.321 122.820 0.039 0.000 1.883 220 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 220 A C 2.310 179.940 177.584 0.076 0.000 1.186 220 A CA 1.782 53.849 52.037 0.050 0.000 0.624 220 A CB -0.463 18.558 19.000 0.034 0.000 0.822 220 A HN 0.210 nan 8.150 nan 0.000 0.444 221 M N -0.793 118.859 119.600 0.087 0.000 2.132 221 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 221 M C 2.558 178.887 176.300 0.049 0.000 1.065 221 M CA 1.320 56.659 55.300 0.065 0.000 1.122 221 M CB -0.411 32.220 32.600 0.051 0.000 1.365 221 M HN 0.490 nan 8.290 nan 0.000 0.411 222 A N 0.327 123.195 122.820 0.081 0.000 1.940 222 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 222 A C 2.060 179.693 177.584 0.082 0.000 1.176 222 A CA 2.015 54.091 52.037 0.066 0.000 0.631 222 A CB -0.541 18.539 19.000 0.134 0.000 0.814 222 A HN 0.311 nan 8.150 nan 0.000 0.446 223 K N 0.869 121.327 120.400 0.096 0.000 2.009 223 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 223 K C 2.347 178.997 176.600 0.083 0.000 1.049 223 K CA 2.194 58.535 56.287 0.089 0.000 0.929 223 K CB -0.458 32.088 32.500 0.077 0.000 0.714 223 K HN 0.583 nan 8.250 nan 0.000 0.440 224 S N 0.135 115.877 115.700 0.069 0.000 2.382 224 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 224 S C 2.104 176.744 174.600 0.066 0.000 1.027 224 S CA 1.292 59.530 58.200 0.063 0.000 0.991 224 S CB -0.705 62.524 63.200 0.049 0.000 0.823 224 S HN 0.318 nan 8.310 nan 0.000 0.469 225 I N 2.625 123.222 120.570 0.045 0.000 2.099 225 I HA -0.233 3.937 4.170 -0.000 0.000 0.239 225 I C 3.151 179.370 176.117 0.170 0.000 1.066 225 I CA 1.475 62.795 61.300 0.033 0.000 1.324 225 I CB -0.864 37.102 38.000 -0.057 0.000 1.037 225 I HN 0.436 nan 8.210 nan 0.000 0.401 226 A N -0.021 122.905 122.820 0.178 0.000 1.940 226 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 226 A C 2.214 179.930 177.584 0.220 0.000 1.176 226 A CA 1.952 54.132 52.037 0.239 0.000 0.631 226 A CB -0.664 18.445 19.000 0.182 0.000 0.814 226 A HN 0.488 nan 8.150 nan 0.000 0.446 227 E N -1.113 119.180 120.200 0.156 0.000 2.077 227 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 227 E C 2.017 178.688 176.600 0.117 0.000 0.989 227 E CA 1.324 57.797 56.400 0.123 0.000 0.800 227 E CB -0.244 29.511 29.700 0.091 0.000 0.746 227 E HN 0.673 nan 8.360 nan 0.000 0.452 228 C N -0.057 119.328 119.300 0.142 0.000 2.440 228 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 228 C C 2.649 177.751 174.990 0.186 0.000 1.295 228 C CA 0.915 60.025 59.018 0.154 0.000 1.738 228 C CB -1.185 26.657 27.740 0.171 0.000 1.987 228 C HN 0.649 nan 8.230 nan 0.000 0.492 229 G N -0.209 108.772 108.800 0.302 0.000 2.440 229 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 229 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 229 G C 1.480 176.387 174.900 0.013 0.000 1.154 229 G CA 1.348 46.600 45.100 0.254 0.000 0.767 229 G HN 0.570 nan 8.290 nan 0.000 0.552 230 Q N 1.026 120.864 119.800 0.062 0.000 2.062 230 Q HA -0.161 4.179 4.340 -0.000 0.000 0.209 230 Q C 2.054 177.857 176.000 -0.328 0.000 0.996 230 Q CA 2.263 58.023 55.803 -0.071 0.000 0.859 230 Q CB -0.541 28.240 28.738 0.072 0.000 0.920 230 Q HN 0.424 nan 8.270 nan 0.000 0.415 231 D N -0.646 119.633 120.400 -0.203 0.000 2.149 231 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 231 D C 0.996 177.043 176.300 -0.421 0.000 0.990 231 D CA 1.717 55.562 54.000 -0.258 0.000 0.839 231 D CB -0.219 40.523 40.800 -0.097 0.000 0.948 231 D HN 0.454 nan 8.370 nan 0.000 0.460 232 A N -0.591 122.008 122.820 -0.369 0.000 2.431 232 A HA 0.068 4.388 4.320 -0.000 0.000 0.239 232 A C -0.258 177.080 177.584 -0.410 0.000 1.230 232 A CA -0.190 51.637 52.037 -0.350 0.000 0.928 232 A CB -0.183 18.723 19.000 -0.156 0.000 1.006 232 A HN 0.169 nan 8.150 nan 0.000 0.520 233 H N -1.041 117.715 119.070 -0.523 0.000 2.756 233 H HA -0.200 4.356 4.556 -0.000 0.000 0.315 233 H C 0.296 175.440 175.328 -0.307 0.000 1.210 233 H CA 0.586 56.061 56.048 -0.954 0.000 1.150 233 H CB -2.021 27.166 29.762 -0.959 0.000 1.463 233 H HN 0.742 nan 8.280 nan 0.000 0.427 234 A N 0.994 123.761 122.820 -0.089 0.000 2.277 234 A HA 0.580 4.900 4.320 -0.000 0.000 0.318 234 A C 0.321 177.685 177.584 -0.366 0.000 1.339 234 A CA -0.369 51.584 52.037 -0.140 0.000 0.875 234 A CB 0.889 19.779 19.000 -0.183 0.000 1.158 234 A HN 0.224 nan 8.150 nan 0.000 0.514 235 S N 1.947 117.560 115.700 -0.145 0.000 2.513 235 S HA 0.670 5.140 4.470 -0.000 0.000 0.276 235 S C -0.549 173.795 174.600 -0.427 0.000 1.254 235 S CA -0.062 57.986 58.200 -0.253 0.000 1.053 235 S CB 0.170 63.321 63.200 -0.081 0.000 0.958 235 S HN 0.463 nan 8.310 nan 0.000 0.491 236 F N 1.315 121.338 119.950 0.121 0.000 2.497 236 F HA 0.414 4.941 4.527 -0.000 0.000 0.331 236 F C 1.518 177.370 175.800 0.088 0.000 1.060 236 F CA -1.259 56.801 58.000 0.101 0.000 0.989 236 F CB 0.962 40.003 39.000 0.069 0.000 1.245 236 F HN 0.666 nan 8.300 nan 0.000 0.486 237 E N -0.656 119.736 120.200 0.319 0.000 2.372 237 E HA 0.259 4.609 4.350 -0.000 0.000 0.201 237 E C -0.228 176.516 176.600 0.239 0.000 0.938 237 E CA 0.283 56.819 56.400 0.227 0.000 0.944 237 E CB 0.491 30.320 29.700 0.215 0.000 0.937 237 E HN 0.436 nan 8.360 nan 0.000 0.495 238 S N -0.763 115.117 115.700 0.300 0.000 2.565 238 S HA 0.627 5.096 4.470 -0.000 0.000 0.269 238 S C -0.917 173.796 174.600 0.188 0.000 1.153 238 S CA -0.765 57.597 58.200 0.270 0.000 0.835 238 S CB 1.846 65.305 63.200 0.430 0.000 1.122 238 S HN 0.057 nan 8.310 nan 0.000 0.462 239 S N 0.077 115.767 115.700 -0.017 0.000 2.540 239 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 239 S C -2.304 172.170 174.600 -0.209 0.000 1.123 239 S CA -0.581 57.563 58.200 -0.092 0.000 0.907 239 S CB 0.649 63.733 63.200 -0.194 0.000 1.081 239 S HN 0.654 nan 8.310 nan 0.000 0.476 240 W N 4.411 125.640 121.300 -0.118 0.000 2.619 240 W HA 0.657 5.317 4.660 -0.000 0.000 0.327 240 W C -0.714 175.731 176.519 -0.123 0.000 1.027 240 W CA -0.585 56.731 57.345 -0.047 0.000 1.233 240 W CB 0.826 30.269 29.460 -0.028 0.000 1.370 240 W HN 0.402 nan 8.180 nan 0.000 0.453 241 I N 3.318 123.912 120.570 0.040 0.000 2.433 241 I HA 0.843 5.013 4.170 -0.000 0.000 0.292 241 I C 0.590 176.613 176.117 -0.157 0.000 1.001 241 I CA -0.842 60.390 61.300 -0.113 0.000 1.119 241 I CB 1.788 39.697 38.000 -0.152 0.000 1.289 241 I HN 0.530 nan 8.210 nan 0.000 0.438 242 G N 4.480 113.082 108.800 -0.330 0.000 2.605 242 G HA2 0.814 4.774 3.960 -0.000 0.000 0.296 242 G HA3 0.814 4.774 3.960 -0.000 0.000 0.296 242 G C -1.526 173.044 174.900 -0.550 0.000 1.304 242 G CA -0.384 44.554 45.100 -0.270 0.000 0.941 242 G HN 0.350 nan 8.290 nan 0.000 0.475 243 F N -0.438 119.568 119.950 0.093 0.000 2.640 243 F HA 0.853 5.380 4.527 -0.000 0.000 0.324 243 F C 0.435 176.362 175.800 0.210 0.000 1.077 243 F CA -0.650 57.444 58.000 0.157 0.000 0.965 243 F CB 2.665 41.753 39.000 0.146 0.000 1.351 243 F HN 0.751 nan 8.300 nan 0.000 0.487 244 A N 0.974 124.095 122.820 0.501 0.000 2.594 244 A HA 0.868 5.188 4.320 -0.000 0.000 0.295 244 A C -2.120 175.769 177.584 0.509 0.000 1.071 244 A CA -0.677 51.602 52.037 0.404 0.000 0.685 244 A CB 1.684 20.829 19.000 0.243 0.000 1.285 244 A HN 1.113 nan 8.150 nan 0.000 0.405 245 Y N -1.932 118.508 120.300 0.232 0.000 2.741 245 Y HA 0.832 5.382 4.550 -0.000 0.000 0.339 245 Y C -0.849 175.146 175.900 0.158 0.000 1.226 245 Y CA -0.294 57.936 58.100 0.216 0.000 1.072 245 Y CB 0.799 39.384 38.460 0.208 0.000 1.331 245 Y HN 1.163 nan 8.280 nan 0.000 0.453 246 T N 2.742 117.440 114.554 0.240 0.000 2.942 246 T HA 0.607 4.957 4.350 -0.000 0.000 0.327 246 T C -1.728 173.138 174.700 0.276 0.000 1.360 246 T CA -0.828 61.343 62.100 0.119 0.000 1.055 246 T CB 1.009 69.913 68.868 0.060 0.000 1.261 246 T HN 0.751 nan 8.240 nan 0.000 0.485 247 M N 4.232 123.977 119.600 0.242 0.000 2.227 247 M HA 0.447 4.927 4.480 -0.000 0.000 0.335 247 M C -0.705 175.706 176.300 0.186 0.000 1.053 247 M CA -0.804 54.654 55.300 0.263 0.000 0.973 247 M CB 1.669 34.435 32.600 0.276 0.000 1.623 247 M HN 0.543 nan 8.290 nan 0.000 0.434 248 M N 1.772 121.481 119.600 0.181 0.000 2.242 248 M HA 0.211 4.691 4.480 -0.000 0.000 0.344 248 M C 0.130 176.505 176.300 0.125 0.000 1.140 248 M CA 0.168 55.544 55.300 0.127 0.000 1.160 248 M CB 0.246 32.904 32.600 0.098 0.000 1.491 248 M HN 0.447 nan 8.290 nan 0.000 0.459 249 E N 2.280 122.533 120.200 0.088 0.000 2.314 249 E HA 0.402 4.752 4.350 -0.000 0.000 0.262 249 E C -2.396 174.243 176.600 0.065 0.000 1.093 249 E CA -1.619 54.828 56.400 0.078 0.000 0.908 249 E CB 0.627 30.360 29.700 0.056 0.000 1.091 249 E HN 0.291 nan 8.360 nan 0.000 0.425 250 P HA 0.064 nan 4.420 nan 0.000 0.265 250 P C -0.269 177.044 177.300 0.023 0.000 1.193 250 P CA 1.124 64.247 63.100 0.039 0.000 0.765 250 P CB 0.521 32.246 31.700 0.041 0.000 0.823 251 G N 1.254 110.058 108.800 0.007 0.000 2.273 251 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 251 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 251 G C -0.120 174.785 174.900 0.008 0.000 1.047 251 G CA -0.059 45.043 45.100 0.003 0.000 0.869 251 G HN 0.640 nan 8.290 nan 0.000 0.502 252 Q N -1.074 118.734 119.800 0.013 0.000 2.394 252 Q HA 0.763 5.103 4.340 -0.000 0.000 0.273 252 Q C -0.566 175.446 176.000 0.019 0.000 1.089 252 Q CA -1.116 54.699 55.803 0.020 0.000 0.812 252 Q CB 1.962 30.720 28.738 0.033 0.000 1.353 252 Q HN 0.458 nan 8.270 nan 0.000 0.438 253 I N 1.421 122.002 120.570 0.019 0.000 2.493 253 I HA 0.762 4.932 4.170 -0.000 0.000 0.298 253 I C -0.605 175.530 176.117 0.030 0.000 0.998 253 I CA -0.525 60.787 61.300 0.019 0.000 1.137 253 I CB 1.527 39.533 38.000 0.010 0.000 1.310 253 I HN 0.711 nan 8.210 nan 0.000 0.445 254 G N 4.755 113.579 108.800 0.039 0.000 2.482 254 G HA2 0.337 4.296 3.960 -0.000 0.000 0.317 254 G HA3 0.337 4.296 3.960 -0.000 0.000 0.317 254 G C -1.576 173.347 174.900 0.038 0.000 1.241 254 G CA -0.530 44.600 45.100 0.050 0.000 0.967 254 G HN 0.559 nan 8.290 nan 0.000 0.482 255 N N 0.236 118.956 118.700 0.033 0.000 2.461 255 N HA 0.543 5.282 4.740 -0.000 0.000 0.284 255 N C -0.829 174.695 175.510 0.024 0.000 1.049 255 N CA -0.383 52.678 53.050 0.017 0.000 0.889 255 N CB 1.969 40.460 38.487 0.007 0.000 1.365 255 N HN 0.651 nan 8.380 nan 0.000 0.499 256 A N 4.561 127.390 122.820 0.014 0.000 2.271 256 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 256 A C 0.086 177.662 177.584 -0.014 0.000 1.245 256 A CA -0.700 51.352 52.037 0.025 0.000 0.857 256 A CB 0.086 19.112 19.000 0.043 0.000 1.175 256 A HN 0.679 nan 8.150 nan 0.000 0.512 257 I N -0.382 120.186 120.570 -0.002 0.000 2.693 257 I HA 0.858 5.028 4.170 -0.000 0.000 0.303 257 I C -0.323 175.775 176.117 -0.031 0.000 1.025 257 I CA -0.552 60.733 61.300 -0.025 0.000 1.086 257 I CB 2.536 40.524 38.000 -0.020 0.000 1.268 257 I HN 0.416 nan 8.210 nan 0.000 0.440 258 T N 4.430 118.948 114.554 -0.060 0.000 2.890 258 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 258 T C -1.385 173.246 174.700 -0.115 0.000 0.993 258 T CA -0.487 61.561 62.100 -0.087 0.000 0.979 258 T CB 1.196 70.009 68.868 -0.092 0.000 0.967 258 T HN 0.813 nan 8.240 nan 0.000 0.441 259 V N 3.848 123.680 119.914 -0.138 0.000 2.808 259 V HA 0.936 5.056 4.120 -0.000 0.000 0.308 259 V C -1.287 174.661 176.094 -0.244 0.000 1.099 259 V CA -0.497 61.709 62.300 -0.157 0.000 0.920 259 V CB 1.825 33.602 31.823 -0.077 0.000 1.014 259 V HN 1.196 nan 8.190 nan 0.000 0.425 260 A N 8.229 130.844 122.820 -0.341 0.000 2.360 260 A HA 0.890 5.210 4.320 -0.000 0.000 0.309 260 A C -2.874 174.524 177.584 -0.309 0.000 1.311 260 A CA -1.629 50.095 52.037 -0.520 0.000 0.805 260 A CB 1.160 19.414 19.000 -1.243 0.000 1.144 260 A HN 0.721 nan 8.150 nan 0.000 0.486 261 P HA 0.335 nan 4.420 nan 0.000 0.277 261 P C -1.425 175.796 177.300 -0.132 0.000 1.240 261 P CA -0.072 63.031 63.100 0.004 0.000 0.798 261 P CB 0.750 32.536 31.700 0.144 0.000 0.979 262 Y N 1.111 121.455 120.300 0.073 0.000 2.388 262 Y HA 0.346 4.896 4.550 -0.000 0.000 0.328 262 Y C 0.761 176.723 175.900 0.104 0.000 0.963 262 Y CA -0.523 57.628 58.100 0.085 0.000 1.240 262 Y CB 1.372 39.877 38.460 0.075 0.000 1.118 262 Y HN 0.197 nan 8.280 nan 0.000 0.484 263 V N -0.509 119.522 119.914 0.195 0.000 3.182 263 V HA 0.933 5.053 4.120 -0.000 0.000 0.311 263 V C -0.341 175.840 176.094 0.145 0.000 1.221 263 V CA -1.154 61.257 62.300 0.185 0.000 1.060 263 V CB 1.893 33.862 31.823 0.243 0.000 1.164 263 V HN 0.547 nan 8.190 nan 0.000 0.466 264 S N 0.559 116.338 115.700 0.133 0.000 2.526 264 S HA 0.775 5.245 4.470 -0.000 0.000 0.293 264 S C -0.780 173.895 174.600 0.124 0.000 1.092 264 S CA -0.836 57.426 58.200 0.104 0.000 0.980 264 S CB 1.210 64.461 63.200 0.084 0.000 1.048 264 S HN 0.869 nan 8.310 nan 0.000 0.483 265 L N 2.959 124.249 121.223 0.111 0.000 2.326 265 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 265 L C -1.912 175.026 176.870 0.114 0.000 1.092 265 L CA -1.735 53.198 54.840 0.155 0.000 0.810 265 L CB 0.084 42.214 42.059 0.119 0.000 1.153 265 L HN 0.516 nan 8.230 nan 0.000 0.439 266 P HA 0.194 nan 4.420 nan 0.000 0.278 266 P C 0.808 178.141 177.300 0.054 0.000 1.238 266 P CA -0.608 62.535 63.100 0.073 0.000 0.794 266 P CB 1.657 33.408 31.700 0.086 0.000 0.955 267 I N 2.428 123.028 120.570 0.051 0.000 2.208 267 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 267 I C 1.512 177.658 176.117 0.049 0.000 1.097 267 I CA 1.862 63.189 61.300 0.046 0.000 1.363 267 I CB -1.574 36.449 38.000 0.039 0.000 1.051 267 I HN 0.467 nan 8.210 nan 0.000 0.413 268 D N -0.132 120.305 120.400 0.062 0.000 2.390 268 D HA -0.103 4.537 4.640 -0.000 0.000 0.235 268 D C 1.605 177.956 176.300 0.085 0.000 1.040 268 D CA 0.836 54.885 54.000 0.083 0.000 0.923 268 D CB -0.407 40.464 40.800 0.118 0.000 0.886 268 D HN 0.384 nan 8.370 nan 0.000 0.532 269 S N -0.640 115.044 115.700 -0.027 0.000 2.539 269 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 269 S C 0.519 175.276 174.600 0.260 0.000 0.987 269 S CA -0.709 57.430 58.200 -0.103 0.000 0.929 269 S CB -0.194 62.629 63.200 -0.629 0.000 0.832 269 S HN 0.228 nan 8.310 nan 0.000 0.492 270 I N 3.051 123.710 120.570 0.148 0.000 2.371 270 I HA 0.403 4.573 4.170 -0.000 0.000 0.282 270 I C -2.859 173.318 176.117 0.100 0.000 1.031 270 I CA -2.560 58.834 61.300 0.158 0.000 1.180 270 I CB 1.501 39.557 38.000 0.094 0.000 1.336 270 I HN -0.081 nan 8.210 nan 0.000 0.467 271 P HA 0.056 nan 4.420 nan 0.000 0.262 271 P C 0.866 178.186 177.300 0.033 0.000 1.199 271 P CA 0.580 63.701 63.100 0.036 0.000 0.763 271 P CB 0.588 32.307 31.700 0.032 0.000 0.790 272 G N 2.523 111.332 108.800 0.015 0.000 2.179 272 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.257 272 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.257 272 G C 0.564 175.475 174.900 0.020 0.000 1.010 272 G CA -0.161 44.947 45.100 0.013 0.000 0.736 272 G HN 0.859 nan 8.290 nan 0.000 0.513 273 G N -1.269 107.547 108.800 0.027 0.000 2.462 273 G HA2 0.761 4.721 3.960 -0.000 0.000 0.319 273 G HA3 0.761 4.721 3.960 -0.000 0.000 0.319 273 G C -0.261 174.652 174.900 0.023 0.000 1.171 273 G CA 0.527 45.644 45.100 0.028 0.000 0.920 273 G HN 1.241 nan 8.290 nan 0.000 0.499 274 S N -0.428 115.285 115.700 0.021 0.000 2.556 274 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 274 S C 0.656 175.267 174.600 0.019 0.000 1.135 274 S CA -0.608 57.603 58.200 0.019 0.000 0.858 274 S CB 1.619 64.827 63.200 0.014 0.000 1.114 274 S HN 0.546 nan 8.310 nan 0.000 0.468 275 I N 3.438 124.019 120.570 0.019 0.000 2.614 275 I HA 0.097 4.266 4.170 -0.000 0.000 0.258 275 I C 1.383 177.509 176.117 0.016 0.000 1.189 275 I CA 1.369 62.680 61.300 0.019 0.000 1.462 275 I CB -0.095 37.916 38.000 0.018 0.000 1.092 275 I HN 0.723 nan 8.210 nan 0.000 0.442 276 L N -0.364 120.867 121.223 0.013 0.000 2.591 276 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 276 L C 0.625 177.502 176.870 0.011 0.000 1.133 276 L CA 0.668 55.515 54.840 0.011 0.000 0.880 276 L CB -0.624 41.441 42.059 0.009 0.000 1.033 276 L HN 0.354 nan 8.230 nan 0.000 0.450 277 T N -4.759 109.802 114.554 0.012 0.000 3.514 277 T HA 0.300 4.650 4.350 -0.000 0.000 0.259 277 T C -2.125 172.582 174.700 0.012 0.000 1.466 277 T CA -1.480 60.626 62.100 0.011 0.000 1.562 277 T CB 0.825 69.700 68.868 0.010 0.000 0.924 277 T HN -0.164 nan 8.240 nan 0.000 0.678 278 P HA -0.202 nan 4.420 nan 0.000 0.213 278 P C 1.308 178.615 177.300 0.011 0.000 1.176 278 P CA 1.969 65.077 63.100 0.014 0.000 0.919 278 P CB -0.011 31.698 31.700 0.014 0.000 0.791 279 D N -0.618 119.787 120.400 0.009 0.000 2.144 279 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 279 D C 1.888 178.190 176.300 0.003 0.000 0.984 279 D CA 1.041 55.044 54.000 0.005 0.000 0.834 279 D CB -0.772 40.031 40.800 0.005 0.000 0.955 279 D HN 0.070 nan 8.370 nan 0.000 0.465 280 K N 0.388 120.791 120.400 0.005 0.000 2.097 280 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 280 K C 1.227 177.830 176.600 0.005 0.000 1.049 280 K CA 1.523 57.812 56.287 0.004 0.000 0.933 280 K CB -0.139 32.364 32.500 0.006 0.000 0.717 280 K HN 0.139 nan 8.250 nan 0.000 0.442 281 D N 0.700 121.106 120.400 0.010 0.000 2.116 281 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 281 D C 1.952 178.254 176.300 0.003 0.000 0.998 281 D CA 1.244 55.252 54.000 0.014 0.000 0.836 281 D CB -0.098 40.714 40.800 0.019 0.000 0.951 281 D HN 0.207 nan 8.370 nan 0.000 0.449 282 M N 0.729 120.326 119.600 -0.004 0.000 2.117 282 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 282 M C 2.024 178.307 176.300 -0.028 0.000 1.065 282 M CA 1.184 56.471 55.300 -0.020 0.000 1.114 282 M CB -1.128 31.462 32.600 -0.016 0.000 1.361 282 M HN 0.120 nan 8.290 nan 0.000 0.408 283 E N 0.282 120.471 120.200 -0.018 0.000 2.110 283 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 283 E C 2.134 178.722 176.600 -0.020 0.000 0.988 283 E CA 1.022 57.409 56.400 -0.022 0.000 0.804 283 E CB -0.198 29.493 29.700 -0.014 0.000 0.745 283 E HN 0.489 nan 8.360 nan 0.000 0.458 284 I N 0.804 121.370 120.570 -0.006 0.000 2.127 284 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 284 I C 2.432 178.549 176.117 0.000 0.000 1.075 284 I CA 0.913 62.218 61.300 0.008 0.000 1.334 284 I CB -0.249 37.769 38.000 0.030 0.000 1.040 284 I HN 0.171 nan 8.210 nan 0.000 0.405 285 M N 0.023 119.610 119.600 -0.022 0.000 2.213 285 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 285 M C 2.088 178.325 176.300 -0.105 0.000 1.062 285 M CA 1.624 56.877 55.300 -0.078 0.000 1.105 285 M CB -1.225 31.298 32.600 -0.128 0.000 1.385 285 M HN 0.294 nan 8.290 nan 0.000 0.417 286 E N 0.118 120.267 120.200 -0.085 0.000 2.106 286 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 286 E C 1.628 178.176 176.600 -0.086 0.000 0.984 286 E CA 0.841 57.183 56.400 -0.097 0.000 0.806 286 E CB -0.060 29.593 29.700 -0.079 0.000 0.750 286 E HN 0.531 nan 8.360 nan 0.000 0.458 287 N N 0.281 118.949 118.700 -0.054 0.000 2.409 287 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 287 N C 0.370 175.866 175.510 -0.025 0.000 1.032 287 N CA 0.462 53.488 53.050 -0.040 0.000 0.898 287 N CB 0.150 38.624 38.487 -0.022 0.000 0.971 287 N HN 0.092 nan 8.380 nan 0.000 0.441 288 L N 1.717 122.935 121.223 -0.009 0.000 2.319 288 L HA 0.170 4.510 4.340 -0.000 0.000 0.280 288 L C 0.782 177.656 176.870 0.006 0.000 1.099 288 L CA -0.448 54.412 54.840 0.034 0.000 0.828 288 L CB 0.882 43.012 42.059 0.118 0.000 1.150 288 L HN 0.096 nan 8.230 nan 0.000 0.442 289 T N -0.406 114.162 114.554 0.023 0.000 2.849 289 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 289 T C 0.958 175.700 174.700 0.071 0.000 1.004 289 T CA -0.785 61.317 62.100 0.003 0.000 1.021 289 T CB 1.259 70.128 68.868 0.001 0.000 1.013 289 T HN 0.545 nan 8.240 nan 0.000 0.527 290 M N 1.741 121.372 119.600 0.051 0.000 2.073 290 M HA 0.043 4.523 4.480 -0.000 0.000 0.258 290 M C -1.261 175.181 176.300 0.235 0.000 1.070 290 M CA 1.419 56.804 55.300 0.141 0.000 1.103 290 M CB -1.822 30.829 32.600 0.085 0.000 1.321 290 M HN 0.507 nan 8.290 nan 0.000 0.405 291 P HA -0.148 nan 4.420 nan 0.000 0.215 291 P C 1.020 178.397 177.300 0.128 0.000 1.157 291 P CA 1.619 64.797 63.100 0.129 0.000 0.868 291 P CB -0.191 31.556 31.700 0.079 0.000 0.788 292 E N -1.753 118.518 120.200 0.118 0.000 2.085 292 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 292 E C 1.902 178.586 176.600 0.140 0.000 0.994 292 E CA 1.089 57.549 56.400 0.100 0.000 0.801 292 E CB -0.613 29.138 29.700 0.084 0.000 0.743 292 E HN 0.300 nan 8.360 nan 0.000 0.453 293 W N 1.237 122.547 121.300 0.017 0.000 2.378 293 W HA -0.189 4.471 4.660 -0.000 0.000 0.313 293 W C 1.858 178.394 176.519 0.030 0.000 1.197 293 W CA 0.872 58.233 57.345 0.027 0.000 1.304 293 W CB -0.419 29.079 29.460 0.064 0.000 1.148 293 W HN -0.010 nan 8.180 nan 0.000 0.494 294 L N 1.172 122.503 121.223 0.180 0.000 1.971 294 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 294 L C 2.523 179.311 176.870 -0.137 0.000 1.072 294 L CA 2.607 57.457 54.840 0.016 0.000 0.758 294 L CB -1.710 40.465 42.059 0.193 0.000 0.889 294 L HN 0.218 nan 8.230 nan 0.000 0.433 295 E N -0.746 119.423 120.200 -0.052 0.000 2.058 295 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 295 E C 2.183 178.696 176.600 -0.145 0.000 0.997 295 E CA 1.439 57.797 56.400 -0.070 0.000 0.801 295 E CB -0.004 29.684 29.700 -0.020 0.000 0.746 295 E HN 0.195 nan 8.360 nan 0.000 0.450 296 K N -0.382 119.923 120.400 -0.159 0.000 2.209 296 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 296 K C 1.742 178.148 176.600 -0.323 0.000 1.048 296 K CA 1.141 57.318 56.287 -0.184 0.000 0.940 296 K CB 0.134 32.559 32.500 -0.124 0.000 0.729 296 K HN 0.180 nan 8.250 nan 0.000 0.451 297 M N -1.641 117.628 119.600 -0.552 0.000 2.510 297 M HA 0.229 4.709 4.480 -0.000 0.000 0.256 297 M C 0.932 176.795 176.300 -0.729 0.000 1.132 297 M CA 1.026 55.816 55.300 -0.850 0.000 1.105 297 M CB 0.072 31.697 32.600 -1.625 0.000 1.375 297 M HN 0.336 nan 8.290 nan 0.000 0.477 298 G N 0.993 109.533 108.800 -0.434 0.000 2.171 298 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.238 298 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.238 298 G C -0.613 174.259 174.900 -0.048 0.000 1.039 298 G CA -0.252 44.724 45.100 -0.207 0.000 0.759 298 G HN 0.333 nan 8.290 nan 0.000 0.501 299 Y N 0.257 120.468 120.300 -0.148 0.000 2.361 299 Y HA 0.625 5.174 4.550 -0.000 0.000 0.332 299 Y C 0.892 176.766 175.900 -0.043 0.000 1.101 299 Y CA -1.801 56.236 58.100 -0.105 0.000 1.137 299 Y CB 1.311 39.678 38.460 -0.155 0.000 1.207 299 Y HN 0.231 nan 8.280 nan 0.000 0.463 300 K N -0.051 120.437 120.400 0.148 0.000 2.102 300 K HA 0.403 4.723 4.320 -0.000 0.000 0.244 300 K C 0.000 176.663 176.600 0.104 0.000 1.021 300 K CA -0.813 55.528 56.287 0.089 0.000 0.913 300 K CB 0.487 33.019 32.500 0.052 0.000 1.062 300 K HN 0.401 nan 8.250 nan 0.000 0.485 301 S N 0.892 116.645 115.700 0.089 0.000 2.430 301 S HA 0.198 4.668 4.470 -0.000 0.000 0.289 301 S C 0.725 175.370 174.600 0.075 0.000 1.143 301 S CA -0.695 57.566 58.200 0.101 0.000 1.067 301 S CB -0.254 63.002 63.200 0.092 0.000 0.964 301 S HN 0.597 nan 8.310 nan 0.000 0.485 302 L N 4.354 125.625 121.223 0.080 0.000 2.217 302 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 302 L C 2.584 179.486 176.870 0.052 0.000 1.107 302 L CA 1.073 55.946 54.840 0.054 0.000 0.783 302 L CB -0.414 41.678 42.059 0.054 0.000 0.919 302 L HN 0.786 nan 8.230 nan 0.000 0.442 303 S N -0.486 115.259 115.700 0.074 0.000 2.489 303 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 303 S C 1.763 176.396 174.600 0.055 0.000 0.995 303 S CA 0.362 58.603 58.200 0.069 0.000 0.934 303 S CB -0.005 63.249 63.200 0.091 0.000 0.771 303 S HN 0.387 nan 8.310 nan 0.000 0.522 304 A N 2.902 125.755 122.820 0.055 0.000 5.153 304 A HA -0.350 3.970 4.320 -0.000 0.000 0.367 304 A C 0.875 178.486 177.584 0.045 0.000 1.537 304 A CA 1.962 54.026 52.037 0.046 0.000 0.694 304 A CB -1.709 17.311 19.000 0.032 0.000 1.545 304 A HN 0.692 nan 8.150 nan 0.000 0.422 305 N N 1.003 119.725 118.700 0.037 0.000 2.690 305 N HA 0.332 5.071 4.740 -0.000 0.000 0.255 305 N C -0.466 175.064 175.510 0.034 0.000 1.195 305 N CA 0.409 53.482 53.050 0.038 0.000 0.790 305 N CB 0.141 38.647 38.487 0.032 0.000 1.216 305 N HN 0.582 nan 8.380 nan 0.000 0.528 306 N N 0.676 119.402 118.700 0.043 0.000 2.721 306 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 306 N C 0.654 176.171 175.510 0.012 0.000 1.072 306 N CA 0.962 54.035 53.050 0.039 0.000 0.710 306 N CB -0.713 37.800 38.487 0.043 0.000 0.993 306 N HN 0.623 nan 8.380 nan 0.000 0.547 307 A N -1.198 121.625 122.820 0.005 0.000 2.169 307 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 307 A C 0.490 178.037 177.584 -0.062 0.000 1.153 307 A CA 0.537 52.563 52.037 -0.018 0.000 0.756 307 A CB 0.376 19.372 19.000 -0.006 0.000 0.813 307 A HN 0.181 nan 8.150 nan 0.000 0.471 308 L N 0.268 121.440 121.223 -0.085 0.000 2.295 308 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 308 L C 0.140 176.776 176.870 -0.390 0.000 1.035 308 L CA -0.058 54.643 54.840 -0.231 0.000 0.806 308 L CB 1.230 43.184 42.059 -0.175 0.000 1.214 308 L HN 0.199 nan 8.230 nan 0.000 0.426 309 K N 2.998 123.080 120.400 -0.531 0.000 2.422 309 K HA 0.559 4.878 4.320 -0.000 0.000 0.251 309 K C -1.513 174.694 176.600 -0.655 0.000 0.933 309 K CA -0.533 55.473 56.287 -0.468 0.000 0.798 309 K CB 1.713 34.095 32.500 -0.196 0.000 1.238 309 K HN 0.348 nan 8.250 nan 0.000 0.428 310 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 310 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 310 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758