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 1ibw_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 0.000 176.005 175.800 0.342 0.000 0.967 83 F CA 0.000 58.149 58.000 0.249 0.000 1.383 83 F CB 0.000 39.086 39.000 0.143 0.000 1.145 84 T N 0.569 115.349 114.554 0.378 0.000 3.223 84 T HA 0.598 4.948 4.350 -0.000 0.000 0.334 84 T C -0.258 174.563 174.700 0.202 0.000 0.940 84 T CA 0.150 62.428 62.100 0.297 0.000 1.272 84 T CB -0.173 68.762 68.868 0.111 0.000 0.982 84 T HN 1.083 nan 8.240 nan 0.000 0.512 85 G N 1.612 110.531 108.800 0.199 0.000 2.882 85 G HA2 0.456 4.416 3.960 -0.000 0.000 0.164 85 G HA3 0.456 4.416 3.960 -0.000 0.000 0.164 85 G C 1.590 176.554 174.900 0.106 0.000 1.429 85 G CA 0.114 45.294 45.100 0.134 0.000 1.059 85 G HN 1.062 nan 8.290 nan 0.000 0.581 86 V N -1.256 118.701 119.914 0.072 0.000 2.418 86 V HA -0.281 3.839 4.120 -0.000 0.000 0.258 86 V C 1.985 178.113 176.094 0.058 0.000 1.088 86 V CA 2.640 64.972 62.300 0.054 0.000 1.091 86 V CB -1.197 30.646 31.823 0.034 0.000 0.669 86 V HN 0.631 nan 8.190 nan 0.000 0.461 87 Q N 1.210 121.053 119.800 0.072 0.000 2.247 87 Q HA 0.494 4.834 4.340 -0.000 0.000 0.205 87 Q C 0.746 176.803 176.000 0.095 0.000 0.896 87 Q CA 0.441 56.288 55.803 0.073 0.000 0.950 87 Q CB 0.347 29.129 28.738 0.073 0.000 1.054 87 Q HN 0.796 nan 8.270 nan 0.000 0.482 88 G N 0.327 109.187 108.800 0.101 0.000 2.680 88 G HA2 0.731 4.691 3.960 -0.000 0.000 0.290 88 G HA3 0.731 4.691 3.960 -0.000 0.000 0.290 88 G C -1.155 173.789 174.900 0.073 0.000 1.355 88 G CA -0.706 44.457 45.100 0.105 0.000 0.903 88 G HN -0.010 nan 8.290 nan 0.000 0.474 89 R N -1.093 119.436 120.500 0.048 0.000 2.774 89 R HA 0.618 4.958 4.340 -0.000 0.000 0.272 89 R C -1.519 174.785 176.300 0.006 0.000 1.000 89 R CA -0.787 55.326 56.100 0.021 0.000 0.906 89 R CB 2.724 33.008 30.300 -0.027 0.000 1.227 89 R HN 0.361 nan 8.270 nan 0.000 0.468 90 V N 3.135 123.059 119.914 0.018 0.000 2.448 90 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 90 V C 0.507 176.551 176.094 -0.082 0.000 1.025 90 V CA -0.843 61.453 62.300 -0.006 0.000 0.859 90 V CB 1.671 33.550 31.823 0.094 0.000 0.988 90 V HN 0.605 nan 8.190 nan 0.000 0.431 91 I N 4.349 124.818 120.570 -0.167 0.000 2.752 91 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 91 I C 1.552 177.559 176.117 -0.183 0.000 1.197 91 I CA 1.690 62.841 61.300 -0.248 0.000 1.432 91 I CB 0.195 37.982 38.000 -0.356 0.000 1.359 91 I HN 0.996 nan 8.210 nan 0.000 0.571 92 G N 4.715 113.406 108.800 -0.181 0.000 2.336 92 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.233 92 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.233 92 G C 0.476 175.304 174.900 -0.120 0.000 1.053 92 G CA 0.623 45.642 45.100 -0.135 0.000 0.625 92 G HN 0.622 nan 8.290 nan 0.000 0.511 93 Y N 1.251 121.385 120.300 -0.276 0.000 2.296 93 Y HA 0.275 4.825 4.550 -0.000 0.000 0.271 93 Y C 2.547 178.257 175.900 -0.317 0.000 1.102 93 Y CA 1.865 59.751 58.100 -0.357 0.000 1.147 93 Y CB -0.057 38.140 38.460 -0.439 0.000 1.070 93 Y HN 0.148 nan 8.280 nan 0.000 0.495 94 D N 1.020 121.317 120.400 -0.172 0.000 2.144 94 D HA -0.040 4.599 4.640 -0.000 0.000 0.200 94 D C 0.301 176.478 176.300 -0.205 0.000 0.978 94 D CA 1.764 55.626 54.000 -0.229 0.000 0.833 94 D CB 0.072 40.811 40.800 -0.101 0.000 0.961 94 D HN 0.384 nan 8.370 nan 0.000 0.470 95 I N -3.487 116.974 120.570 -0.181 0.000 2.740 95 I HA 0.278 4.448 4.170 -0.000 0.000 0.303 95 I C -0.226 175.765 176.117 -0.210 0.000 1.044 95 I CA -1.071 60.115 61.300 -0.189 0.000 1.064 95 I CB 2.382 40.262 38.000 -0.199 0.000 1.249 95 I HN -0.318 nan 8.210 nan 0.000 0.433 96 L N 1.739 122.843 121.223 -0.197 0.000 3.737 96 L HA -0.197 4.142 4.340 -0.000 0.000 0.418 96 L C 0.793 177.588 176.870 -0.126 0.000 1.216 96 L CA 1.080 55.813 54.840 -0.179 0.000 0.915 96 L CB -1.623 40.245 42.059 -0.317 0.000 1.834 96 L HN 0.869 nan 8.230 nan 0.000 0.943 97 R N 0.140 120.558 120.500 -0.137 0.000 2.504 97 R HA 0.137 4.477 4.340 -0.000 0.000 0.291 97 R C 0.475 176.728 176.300 -0.080 0.000 0.974 97 R CA 0.857 56.869 56.100 -0.147 0.000 1.077 97 R CB 0.440 30.616 30.300 -0.206 0.000 0.926 97 R HN 0.315 nan 8.270 nan 0.000 0.407 98 S N 5.786 121.445 115.700 -0.067 0.000 2.452 98 S HA 0.257 4.727 4.470 -0.000 0.000 0.284 98 S C -1.308 173.284 174.600 -0.014 0.000 1.171 98 S CA -1.875 56.317 58.200 -0.014 0.000 1.064 98 S CB 1.352 64.557 63.200 0.008 0.000 0.967 98 S HN 0.613 nan 8.310 nan 0.000 0.484 99 P HA -0.186 nan 4.420 nan 0.000 0.218 99 P C 0.832 178.159 177.300 0.046 0.000 1.147 99 P CA 1.133 64.242 63.100 0.016 0.000 0.827 99 P CB 0.203 31.919 31.700 0.027 0.000 0.778 100 E N -0.322 119.916 120.200 0.064 0.000 2.233 100 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 100 E C 2.010 178.709 176.600 0.165 0.000 1.004 100 E CA 0.761 57.227 56.400 0.111 0.000 0.819 100 E CB -1.145 28.627 29.700 0.119 0.000 0.738 100 E HN 0.149 nan 8.360 nan 0.000 0.478 101 V N 1.141 121.128 119.914 0.122 0.000 2.270 101 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 101 V C 1.032 177.243 176.094 0.195 0.000 1.043 101 V CA 1.849 64.266 62.300 0.195 0.000 1.014 101 V CB -0.312 31.503 31.823 -0.012 0.000 0.645 101 V HN 0.234 nan 8.190 nan 0.000 0.447 102 D N 0.372 120.827 120.400 0.091 0.000 2.663 102 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 102 D C 0.967 177.321 176.300 0.089 0.000 1.218 102 D CA 0.345 54.392 54.000 0.078 0.000 0.846 102 D CB 0.084 40.897 40.800 0.022 0.000 1.014 102 D HN 0.534 nan 8.370 nan 0.000 0.476 103 K N -0.664 119.811 120.400 0.125 0.000 2.618 103 K HA 0.179 4.499 4.320 -0.000 0.000 0.205 103 K C 0.220 176.905 176.600 0.141 0.000 1.445 103 K CA -0.193 56.161 56.287 0.112 0.000 1.034 103 K CB 1.534 34.089 32.500 0.091 0.000 1.209 103 K HN -0.025 nan 8.250 nan 0.000 0.627 104 A N 1.782 124.726 122.820 0.206 0.000 2.302 104 A HA 0.549 4.869 4.320 -0.000 0.000 0.285 104 A C -0.672 177.058 177.584 0.243 0.000 1.105 104 A CA -0.132 52.051 52.037 0.243 0.000 0.816 104 A CB 0.437 19.650 19.000 0.355 0.000 1.067 104 A HN 0.017 nan 8.150 nan 0.000 0.489 105 K N 1.463 121.935 120.400 0.120 0.000 2.316 105 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 105 K C -2.976 173.448 176.600 -0.294 0.000 0.934 105 K CA -1.775 54.499 56.287 -0.020 0.000 0.802 105 K CB 0.919 33.407 32.500 -0.021 0.000 1.171 105 K HN 0.341 nan 8.250 nan 0.000 0.426 106 P HA 0.085 nan 4.420 nan 0.000 0.268 106 P C 0.143 177.184 177.300 -0.431 0.000 1.204 106 P CA -0.162 62.424 63.100 -0.856 0.000 0.768 106 P CB 0.518 31.802 31.700 -0.693 0.000 0.842 107 L N 2.294 123.265 121.223 -0.421 0.000 2.240 107 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 107 L C 0.748 177.655 176.870 0.062 0.000 1.106 107 L CA 1.028 55.787 54.840 -0.136 0.000 0.793 107 L CB -0.504 41.515 42.059 -0.067 0.000 0.927 107 L HN 0.533 nan 8.230 nan 0.000 0.446 108 F N -2.713 117.117 119.950 -0.200 0.000 3.394 108 F HA 0.411 4.938 4.527 -0.000 0.000 0.329 108 F C -1.001 174.711 175.800 -0.147 0.000 1.063 108 F CA -1.149 56.767 58.000 -0.141 0.000 0.832 108 F CB 0.750 39.693 39.000 -0.094 0.000 1.530 108 F HN -0.225 nan 8.300 nan 0.000 0.459 109 T N -1.370 113.336 114.554 0.253 0.000 2.901 109 T HA 0.738 5.088 4.350 -0.000 0.000 0.293 109 T C -1.522 173.338 174.700 0.267 0.000 1.084 109 T CA -0.579 61.559 62.100 0.064 0.000 1.008 109 T CB 2.328 71.212 68.868 0.027 0.000 1.170 109 T HN 0.951 nan 8.240 nan 0.000 0.509 110 E N 0.152 120.429 120.200 0.129 0.000 2.272 110 E HA 0.526 4.875 4.350 -0.000 0.000 0.269 110 E C -1.094 175.568 176.600 0.104 0.000 0.877 110 E CA -0.559 55.942 56.400 0.169 0.000 0.755 110 E CB 1.944 31.749 29.700 0.176 0.000 1.192 110 E HN 0.735 nan 8.360 nan 0.000 0.422 111 T N 4.055 118.668 114.554 0.097 0.000 2.727 111 T HA 0.177 4.527 4.350 -0.000 0.000 0.295 111 T C -0.210 174.544 174.700 0.090 0.000 0.915 111 T CA -0.366 61.775 62.100 0.069 0.000 1.066 111 T CB 0.342 69.243 68.868 0.055 0.000 0.891 111 T HN 0.341 nan 8.240 nan 0.000 0.516 112 Q N 2.346 122.185 119.800 0.065 0.000 2.306 112 Q HA 0.116 4.455 4.340 -0.000 0.000 0.241 112 Q C 1.442 177.457 176.000 0.025 0.000 0.948 112 Q CA -0.879 54.982 55.803 0.097 0.000 0.886 112 Q CB 0.955 29.718 28.738 0.042 0.000 1.227 112 Q HN 0.871 nan 8.270 nan 0.000 0.457 113 W N 3.017 124.347 121.300 0.050 0.000 2.305 113 W HA -0.243 4.417 4.660 -0.000 0.000 0.308 113 W C 0.747 177.264 176.519 -0.003 0.000 1.226 113 W CA 1.896 59.255 57.345 0.023 0.000 1.253 113 W CB -0.942 28.530 29.460 0.020 0.000 1.146 113 W HN 0.766 nan 8.180 nan 0.000 0.507 114 D N 0.073 119.694 120.400 -1.299 0.000 2.384 114 D HA 0.006 4.645 4.640 -0.000 0.000 0.222 114 D C 1.897 177.915 176.300 -0.470 0.000 0.976 114 D CA 1.848 55.174 54.000 -1.124 0.000 0.915 114 D CB -0.967 39.087 40.800 -1.243 0.000 0.896 114 D HN 0.430 nan 8.370 nan 0.000 0.523 115 G N -0.208 108.419 108.800 -0.288 0.000 2.175 115 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 115 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 115 G C 0.308 175.140 174.900 -0.113 0.000 0.982 115 G CA 0.454 45.465 45.100 -0.148 0.000 0.641 115 G HN 0.857 nan 8.290 nan 0.000 0.527 116 S N -0.354 115.267 115.700 -0.133 0.000 2.690 116 S HA 0.790 5.260 4.470 -0.000 0.000 0.291 116 S C -0.168 174.415 174.600 -0.029 0.000 1.138 116 S CA -0.783 57.372 58.200 -0.074 0.000 1.013 116 S CB 2.475 65.626 63.200 -0.081 0.000 1.053 116 S HN 0.189 nan 8.310 nan 0.000 0.539 117 E N 0.063 120.260 120.200 -0.006 0.000 2.349 117 E HA 0.429 4.779 4.350 -0.000 0.000 0.262 117 E C -0.966 175.652 176.600 0.030 0.000 1.088 117 E CA -0.629 55.779 56.400 0.015 0.000 0.899 117 E CB 1.278 30.983 29.700 0.009 0.000 1.044 117 E HN 0.564 nan 8.360 nan 0.000 0.420 118 L N 4.226 125.466 121.223 0.028 0.000 2.417 118 L HA 0.344 4.684 4.340 -0.000 0.000 0.259 118 L C -2.555 174.274 176.870 -0.069 0.000 1.023 118 L CA -2.043 52.817 54.840 0.034 0.000 0.901 118 L CB 1.335 43.441 42.059 0.079 0.000 1.227 118 L HN 0.168 nan 8.230 nan 0.000 0.454 119 P HA 0.126 nan 4.420 nan 0.000 0.267 119 P C -0.881 176.176 177.300 -0.405 0.000 1.200 119 P CA 0.034 62.970 63.100 -0.273 0.000 0.772 119 P CB 0.962 32.539 31.700 -0.205 0.000 0.855 120 I N 2.970 123.096 120.570 -0.740 0.000 2.433 120 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 120 I C -0.011 175.611 176.117 -0.825 0.000 1.001 120 I CA -0.932 59.944 61.300 -0.706 0.000 1.119 120 I CB 0.813 38.248 38.000 -0.940 0.000 1.289 120 I HN 0.308 nan 8.210 nan 0.000 0.438 121 Y N 1.899 121.772 120.300 -0.712 0.000 2.562 121 Y HA 0.396 4.945 4.550 -0.000 0.000 0.343 121 Y C 0.184 175.870 175.900 -0.357 0.000 1.025 121 Y CA -1.510 56.198 58.100 -0.654 0.000 1.082 121 Y CB 0.867 38.555 38.460 -1.286 0.000 1.264 121 Y HN 0.483 nan 8.280 nan 0.000 0.478 122 D N 0.588 120.988 120.400 -0.001 0.000 2.312 122 D HA 0.348 4.988 4.640 -0.000 0.000 0.252 122 D C 0.462 176.877 176.300 0.191 0.000 1.150 122 D CA -0.049 53.983 54.000 0.053 0.000 0.870 122 D CB 1.426 42.276 40.800 0.085 0.000 1.153 122 D HN 0.682 nan 8.370 nan 0.000 0.457 123 A N 4.222 127.129 122.820 0.145 0.000 2.258 123 A HA -0.041 4.279 4.320 -0.000 0.000 0.206 123 A C 1.898 179.569 177.584 0.144 0.000 1.222 123 A CA 0.436 52.604 52.037 0.219 0.000 0.822 123 A CB -0.480 18.567 19.000 0.078 0.000 0.804 123 A HN 0.601 nan 8.150 nan 0.000 0.483 124 K N 1.099 121.597 120.400 0.164 0.000 2.077 124 K HA -0.166 4.154 4.320 -0.000 0.000 0.213 124 K C -0.995 175.701 176.600 0.159 0.000 1.051 124 K CA 2.443 58.836 56.287 0.178 0.000 0.929 124 K CB -1.191 31.423 32.500 0.189 0.000 0.715 124 K HN 0.365 nan 8.250 nan 0.000 0.451 125 P HA -0.171 nan 4.420 nan 0.000 0.213 125 P C 1.106 178.423 177.300 0.029 0.000 1.170 125 P CA 1.104 64.264 63.100 0.101 0.000 0.902 125 P CB 0.004 31.769 31.700 0.107 0.000 0.789 126 L N -0.661 120.545 121.223 -0.029 0.000 2.079 126 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 126 L C 2.461 179.275 176.870 -0.094 0.000 1.081 126 L CA 1.808 56.590 54.840 -0.097 0.000 0.752 126 L CB -1.913 40.052 42.059 -0.156 0.000 0.896 126 L HN 0.086 nan 8.230 nan 0.000 0.433 127 Q N -0.910 118.841 119.800 -0.082 0.000 2.046 127 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 127 Q C 1.892 177.874 176.000 -0.031 0.000 0.975 127 Q CA 1.482 57.177 55.803 -0.180 0.000 0.836 127 Q CB -0.217 28.310 28.738 -0.353 0.000 0.896 127 Q HN 0.519 nan 8.270 nan 0.000 0.428 128 D N 0.701 121.181 120.400 0.133 0.000 2.123 128 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 128 D C 1.871 178.228 176.300 0.095 0.000 0.992 128 D CA 1.313 55.428 54.000 0.192 0.000 0.833 128 D CB -0.130 40.769 40.800 0.166 0.000 0.954 128 D HN 0.252 nan 8.370 nan 0.000 0.455 129 A N 1.478 124.318 122.820 0.034 0.000 1.859 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 129 A C 2.209 179.773 177.584 -0.034 0.000 1.198 129 A CA 1.459 53.496 52.037 0.001 0.000 0.629 129 A CB -0.971 17.994 19.000 -0.059 0.000 0.830 129 A HN 0.256 nan 8.150 nan 0.000 0.446 130 L N 0.230 121.375 121.223 -0.129 0.000 2.081 130 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 130 L C 2.391 179.170 176.870 -0.151 0.000 1.080 130 L CA 2.169 56.848 54.840 -0.268 0.000 0.754 130 L CB -0.710 41.115 42.059 -0.390 0.000 0.893 130 L HN 0.193 nan 8.230 nan 0.000 0.433 131 V N -0.303 119.603 119.914 -0.013 0.000 2.332 131 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 131 V C 2.644 178.819 176.094 0.136 0.000 1.055 131 V CA 1.831 64.184 62.300 0.088 0.000 1.038 131 V CB -0.814 31.099 31.823 0.151 0.000 0.651 131 V HN 0.450 nan 8.190 nan 0.000 0.450 132 E N -0.564 119.733 120.200 0.160 0.000 2.058 132 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 132 E C 2.061 178.881 176.600 0.368 0.000 0.997 132 E CA 1.802 58.353 56.400 0.251 0.000 0.801 132 E CB -0.405 29.489 29.700 0.324 0.000 0.746 132 E HN 0.754 nan 8.360 nan 0.000 0.450 133 Y N 0.296 120.711 120.300 0.193 0.000 2.109 133 Y HA -0.156 4.394 4.550 -0.000 0.000 0.285 133 Y C 2.258 178.448 175.900 0.483 0.000 1.131 133 Y CA 1.646 59.913 58.100 0.279 0.000 1.121 133 Y CB -0.510 37.946 38.460 -0.006 0.000 0.987 133 Y HN -0.030 nan 8.280 nan 0.000 0.495 134 F N -0.210 119.898 119.950 0.262 0.000 2.206 134 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 134 F C 1.617 177.456 175.800 0.066 0.000 1.090 134 F CA 0.364 58.472 58.000 0.180 0.000 1.323 134 F CB -0.488 38.629 39.000 0.195 0.000 1.028 134 F HN 0.299 nan 8.300 nan 0.000 0.492 135 G N 0.452 109.392 108.800 0.234 0.000 2.660 135 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.247 135 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.247 135 G C -0.506 174.431 174.900 0.062 0.000 1.328 135 G CA -0.508 44.626 45.100 0.056 0.000 0.884 135 G HN 0.405 nan 8.290 nan 0.000 0.531 136 T N -3.231 111.313 114.554 -0.016 0.000 2.883 136 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 136 T C 1.040 175.685 174.700 -0.092 0.000 1.041 136 T CA 0.600 62.686 62.100 -0.023 0.000 1.007 136 T CB 2.098 70.955 68.868 -0.017 0.000 1.220 136 T HN 0.738 nan 8.240 nan 0.000 0.552 137 E N -0.122 120.025 120.200 -0.088 0.000 2.160 137 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 137 E C 1.719 178.249 176.600 -0.117 0.000 0.991 137 E CA 1.635 57.960 56.400 -0.126 0.000 0.810 137 E CB -0.008 29.640 29.700 -0.086 0.000 0.742 137 E HN 0.622 nan 8.360 nan 0.000 0.466 138 Q N 0.466 120.217 119.800 -0.082 0.000 2.084 138 Q HA 0.003 4.342 4.340 -0.000 0.000 0.194 138 Q C 0.459 176.412 176.000 -0.077 0.000 0.969 138 Q CA 1.000 56.761 55.803 -0.070 0.000 0.829 138 Q CB 0.149 28.858 28.738 -0.049 0.000 0.904 138 Q HN 0.023 nan 8.270 nan 0.000 0.464 139 D N 1.018 121.372 120.400 -0.077 0.000 2.639 139 D HA 0.092 4.732 4.640 -0.000 0.000 0.233 139 D C -0.743 175.485 176.300 -0.119 0.000 1.161 139 D CA -0.130 53.816 54.000 -0.091 0.000 1.003 139 D CB 0.067 40.818 40.800 -0.081 0.000 1.034 139 D HN 0.082 nan 8.370 nan 0.000 0.514 140 R N 1.435 121.857 120.500 -0.131 0.000 2.543 140 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 140 R C 1.023 177.250 176.300 -0.122 0.000 1.074 140 R CA 0.182 56.195 56.100 -0.144 0.000 1.076 140 R CB 1.506 31.669 30.300 -0.229 0.000 0.993 140 R HN 0.316 nan 8.270 nan 0.000 0.459 141 R N 0.425 120.880 120.500 -0.075 0.000 2.667 141 R HA 0.240 4.580 4.340 -0.000 0.000 0.102 141 R C 0.143 176.278 176.300 -0.274 0.000 1.113 141 R CA -0.770 55.153 56.100 -0.295 0.000 0.925 141 R CB 0.153 30.194 30.300 -0.432 0.000 0.791 141 R HN 0.510 nan 8.270 nan 0.000 0.377 142 H N 2.058 121.128 119.070 0.000 0.000 2.595 142 H HA 0.130 4.686 4.556 -0.000 0.000 0.264 142 H C -0.668 174.586 175.328 -0.123 0.000 1.503 142 H CA -0.299 55.680 56.048 -0.114 0.000 1.142 142 H CB -0.775 28.740 29.762 -0.411 0.000 1.554 142 H HN 0.284 nan 8.280 nan 0.000 0.501 143 Y N -0.388 119.797 120.300 -0.192 0.000 2.281 143 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 143 Y C -2.406 173.281 175.900 -0.355 0.000 1.304 143 Y CA -3.323 54.508 58.100 -0.448 0.000 1.465 143 Y CB -0.656 37.654 38.460 -0.250 0.000 1.350 143 Y HN -0.042 nan 8.280 nan 0.000 0.575 144 P HA 0.243 nan 4.420 nan 0.000 0.271 144 P C -0.883 176.262 177.300 -0.259 0.000 1.216 144 P CA -0.007 62.935 63.100 -0.264 0.000 0.776 144 P CB 0.607 32.216 31.700 -0.151 0.000 0.881 145 A N 5.143 127.835 122.820 -0.214 0.000 2.565 145 A HA 0.178 4.497 4.320 -0.000 0.000 0.237 145 A C -1.934 175.619 177.584 -0.051 0.000 1.053 145 A CA -0.718 51.221 52.037 -0.164 0.000 0.755 145 A CB -1.238 17.710 19.000 -0.085 0.000 0.980 145 A HN 0.421 nan 8.150 nan 0.000 0.506 146 P HA 0.234 nan 4.420 nan 0.000 0.260 146 P C 0.934 178.248 177.300 0.022 0.000 1.207 146 P CA 2.011 65.139 63.100 0.046 0.000 0.780 146 P CB 0.306 32.045 31.700 0.065 0.000 0.789 147 G N 2.160 110.961 108.800 0.001 0.000 2.157 147 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 147 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 147 G C 0.440 175.348 174.900 0.013 0.000 0.982 147 G CA 0.134 45.226 45.100 -0.014 0.000 0.650 147 G HN 0.674 nan 8.290 nan 0.000 0.527 148 S N -0.660 115.054 115.700 0.022 0.000 2.617 148 S HA 0.700 5.170 4.470 -0.000 0.000 0.259 148 S C -0.166 174.477 174.600 0.071 0.000 1.301 148 S CA -0.305 57.964 58.200 0.115 0.000 0.984 148 S CB 0.990 64.228 63.200 0.063 0.000 0.954 148 S HN 0.496 nan 8.310 nan 0.000 0.572 149 F N 0.854 120.808 119.950 0.008 0.000 2.311 149 F HA 0.457 4.984 4.527 -0.000 0.000 0.371 149 F C -0.331 175.483 175.800 0.024 0.000 1.083 149 F CA -1.128 56.880 58.000 0.013 0.000 1.113 149 F CB 0.891 39.896 39.000 0.009 0.000 1.349 149 F HN 0.330 nan 8.300 nan 0.000 0.470 150 I N 4.374 125.005 120.570 0.103 0.000 2.304 150 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 150 I C 0.070 176.256 176.117 0.114 0.000 1.018 150 I CA -0.684 60.684 61.300 0.113 0.000 1.260 150 I CB 1.150 39.201 38.000 0.085 0.000 1.390 150 I HN 0.129 nan 8.210 nan 0.000 0.475 151 V N 7.412 127.407 119.914 0.134 0.000 2.614 151 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 151 V C -0.234 175.959 176.094 0.165 0.000 1.049 151 V CA 0.204 62.564 62.300 0.100 0.000 1.038 151 V CB 1.072 32.911 31.823 0.027 0.000 0.980 151 V HN 0.936 nan 8.190 nan 0.000 0.481 152 C N 5.603 124.972 119.300 0.116 0.000 2.609 152 C HA 0.756 5.215 4.460 -0.000 0.000 0.313 152 C C 0.404 175.441 174.990 0.077 0.000 1.175 152 C CA -0.972 58.130 59.018 0.140 0.000 1.434 152 C CB 0.962 28.732 27.740 0.050 0.000 2.005 152 C HN 1.073 nan 8.230 nan 0.000 0.471 153 A N 4.487 127.369 122.820 0.104 0.000 2.343 153 A HA 0.645 4.965 4.320 -0.000 0.000 0.305 153 A C 0.088 177.601 177.584 -0.119 0.000 1.308 153 A CA -0.014 52.014 52.037 -0.014 0.000 0.949 153 A CB -0.085 18.889 19.000 -0.042 0.000 1.148 153 A HN 0.981 nan 8.150 nan 0.000 0.545 154 N N 1.892 120.542 118.700 -0.085 0.000 2.853 154 N HA 0.645 5.385 4.740 -0.000 0.000 0.258 154 N C -1.234 174.229 175.510 -0.079 0.000 1.444 154 N CA -0.743 52.248 53.050 -0.097 0.000 0.837 154 N CB 1.496 39.939 38.487 -0.073 0.000 1.489 154 N HN 0.429 nan 8.380 nan 0.000 0.529 155 K N -1.604 118.746 120.400 -0.082 0.000 2.615 155 K HA 0.667 4.987 4.320 -0.000 0.000 0.291 155 K C -1.177 175.373 176.600 -0.084 0.000 1.017 155 K CA -0.773 55.468 56.287 -0.076 0.000 0.882 155 K CB 2.366 34.817 32.500 -0.083 0.000 1.522 155 K HN 0.848 nan 8.250 nan 0.000 0.412 156 G N -0.259 108.490 108.800 -0.085 0.000 2.682 156 G HA2 0.671 4.631 3.960 -0.000 0.000 0.303 156 G HA3 0.671 4.631 3.960 -0.000 0.000 0.303 156 G C -1.931 172.908 174.900 -0.101 0.000 1.341 156 G CA -0.420 44.626 45.100 -0.091 0.000 0.784 156 G HN 0.476 nan 8.290 nan 0.000 0.497 157 V N -0.912 118.946 119.914 -0.094 0.000 3.023 157 V HA 0.791 4.911 4.120 -0.000 0.000 0.294 157 V C -1.360 174.703 176.094 -0.051 0.000 1.324 157 V CA -0.236 62.012 62.300 -0.087 0.000 0.979 157 V CB 1.987 33.721 31.823 -0.148 0.000 1.093 157 V HN 1.159 nan 8.190 nan 0.000 0.434 158 T N 5.104 119.639 114.554 -0.031 0.000 2.881 158 T HA 0.939 5.289 4.350 -0.000 0.000 0.290 158 T C -0.500 174.198 174.700 -0.004 0.000 1.000 158 T CA 0.116 62.208 62.100 -0.012 0.000 0.978 158 T CB 1.558 70.419 68.868 -0.011 0.000 0.997 158 T HN 1.512 nan 8.240 nan 0.000 0.443 159 A N 2.103 124.928 122.820 0.008 0.000 2.587 159 A HA 0.822 5.142 4.320 -0.000 0.000 0.293 159 A C -1.175 176.412 177.584 0.005 0.000 1.087 159 A CA -0.858 51.183 52.037 0.007 0.000 0.692 159 A CB 1.670 20.681 19.000 0.018 0.000 1.291 159 A HN 0.785 nan 8.150 nan 0.000 0.407 160 E N 0.713 120.905 120.200 -0.012 0.000 2.179 160 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 160 E C -0.759 175.817 176.600 -0.041 0.000 0.945 160 E CA -0.776 55.614 56.400 -0.016 0.000 0.792 160 E CB 1.016 30.705 29.700 -0.018 0.000 1.125 160 E HN 0.493 nan 8.360 nan 0.000 0.397 161 R N 5.656 126.143 120.500 -0.022 0.000 2.320 161 R HA 0.382 4.722 4.340 -0.000 0.000 0.319 161 R C -2.758 173.538 176.300 -0.006 0.000 0.969 161 R CA -2.146 53.931 56.100 -0.038 0.000 0.857 161 R CB 1.043 31.362 30.300 0.031 0.000 1.160 161 R HN 0.443 nan 8.270 nan 0.000 0.491 162 P HA 0.157 nan 4.420 nan 0.000 0.286 162 P C -0.827 176.489 177.300 0.027 0.000 1.293 162 P CA -0.360 62.740 63.100 -0.000 0.000 0.770 162 P CB 0.629 32.321 31.700 -0.014 0.000 1.206 163 K N 1.536 121.951 120.400 0.025 0.000 2.083 163 K HA 0.080 4.400 4.320 -0.000 0.000 0.246 163 K C 0.152 176.776 176.600 0.040 0.000 1.160 163 K CA 0.355 56.662 56.287 0.033 0.000 1.060 163 K CB -1.081 31.433 32.500 0.023 0.000 1.417 163 K HN 0.391 nan 8.250 nan 0.000 0.329 164 N N 0.180 118.918 118.700 0.063 0.000 2.124 164 N HA -0.298 4.442 4.740 -0.000 0.000 0.216 164 N C -0.366 175.186 175.510 0.070 0.000 0.473 164 N CA 1.645 54.740 53.050 0.074 0.000 4.165 164 N CB -1.134 37.381 38.487 0.047 0.000 0.769 164 N HN 0.649 nan 8.380 nan 0.000 0.240 165 D N 0.692 121.115 120.400 0.039 0.000 7.547 165 D HA -0.172 4.468 4.640 -0.000 0.000 0.125 165 D C 1.058 177.372 176.300 0.023 0.000 1.148 165 D CA 1.026 55.040 54.000 0.022 0.000 0.811 165 D CB -0.045 40.760 40.800 0.008 0.000 1.599 165 D HN 0.550 nan 8.370 nan 0.000 0.920 166 A N 4.236 127.069 122.820 0.022 0.000 1.933 166 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 166 A C 1.225 178.809 177.584 0.001 0.000 1.175 166 A CA 1.439 53.489 52.037 0.021 0.000 0.628 166 A CB -0.127 18.882 19.000 0.015 0.000 0.814 166 A HN 0.669 nan 8.150 nan 0.000 0.444 167 D N -0.539 119.857 120.400 -0.007 0.000 2.367 167 D HA 0.254 4.894 4.640 -0.000 0.000 0.255 167 D C 0.207 176.488 176.300 -0.032 0.000 1.300 167 D CA 0.165 54.154 54.000 -0.018 0.000 0.959 167 D CB -0.087 40.705 40.800 -0.014 0.000 1.064 167 D HN 0.270 nan 8.370 nan 0.000 0.509 168 M N 3.552 123.121 119.600 -0.050 0.000 3.007 168 M HA 0.132 4.612 4.480 -0.000 0.000 0.288 168 M C 0.166 176.418 176.300 -0.079 0.000 1.246 168 M CA -0.562 54.687 55.300 -0.085 0.000 1.040 168 M CB -0.325 32.187 32.600 -0.146 0.000 1.254 168 M HN 0.264 nan 8.290 nan 0.000 0.517 169 K N 0.284 120.653 120.400 -0.052 0.000 2.573 169 K HA -0.251 4.069 4.320 -0.000 0.000 0.146 169 K C -1.736 174.837 176.600 -0.046 0.000 1.388 169 K CA 1.728 57.989 56.287 -0.042 0.000 0.810 169 K CB -1.534 30.944 32.500 -0.037 0.000 0.547 169 K HN 0.267 nan 8.250 nan 0.000 1.018 170 P HA 0.096 nan 4.420 nan 0.000 0.211 170 P C 0.463 177.741 177.300 -0.037 0.000 1.150 170 P CA 1.497 64.577 63.100 -0.034 0.000 0.896 170 P CB 0.167 31.854 31.700 -0.022 0.000 0.764 171 G N 1.457 110.240 108.800 -0.029 0.000 3.541 171 G HA2 0.202 4.162 3.960 -0.000 0.000 0.253 171 G HA3 0.202 4.162 3.960 -0.000 0.000 0.253 171 G C 0.075 174.953 174.900 -0.036 0.000 1.017 171 G CA -0.154 44.932 45.100 -0.023 0.000 1.832 171 G HN 0.307 nan 8.290 nan 0.000 0.649 172 Q N -0.696 119.065 119.800 -0.065 0.000 2.458 172 Q HA 0.789 5.129 4.340 -0.000 0.000 0.282 172 Q C -0.138 175.771 176.000 -0.152 0.000 1.106 172 Q CA -0.953 54.791 55.803 -0.098 0.000 0.814 172 Q CB 2.815 31.484 28.738 -0.115 0.000 1.425 172 Q HN 0.379 nan 8.270 nan 0.000 0.437 173 G N -0.565 108.110 108.800 -0.209 0.000 2.488 173 G HA2 0.301 4.261 3.960 -0.000 0.000 0.301 173 G HA3 0.301 4.261 3.960 -0.000 0.000 0.301 173 G C -1.433 173.263 174.900 -0.340 0.000 1.339 173 G CA -0.450 44.468 45.100 -0.302 0.000 0.803 173 G HN 0.544 nan 8.290 nan 0.000 0.482 174 Y N -0.018 120.309 120.300 0.045 0.000 2.497 174 Y HA 0.481 5.031 4.550 -0.000 0.000 0.265 174 Y C 1.619 177.626 175.900 0.178 0.000 1.111 174 Y CA 0.398 58.548 58.100 0.085 0.000 1.288 174 Y CB 0.994 39.484 38.460 0.051 0.000 1.082 174 Y HN 0.796 nan 8.280 nan 0.000 0.536 175 G N -0.910 108.115 108.800 0.375 0.000 2.649 175 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 175 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 175 G C -2.083 173.059 174.900 0.403 0.000 1.426 175 G CA -0.611 44.730 45.100 0.401 0.000 0.794 175 G HN -0.162 nan 8.290 nan 0.000 0.483 176 V N 0.799 120.935 119.914 0.369 0.000 3.049 176 V HA 0.953 5.072 4.120 -0.000 0.000 0.309 176 V C -1.598 174.721 176.094 0.374 0.000 1.148 176 V CA -0.705 61.787 62.300 0.320 0.000 0.990 176 V CB 2.075 33.989 31.823 0.151 0.000 1.039 176 V HN 1.084 nan 8.190 nan 0.000 0.430 177 W N 3.599 125.002 121.300 0.173 0.000 3.083 177 W HA 0.870 5.529 4.660 -0.000 0.000 0.333 177 W C -1.314 175.285 176.519 0.132 0.000 1.217 177 W CA -0.615 56.825 57.345 0.159 0.000 1.170 177 W CB 0.993 30.514 29.460 0.102 0.000 1.437 177 W HN 0.776 nan 8.180 nan 0.000 0.557 178 S N 0.844 116.619 115.700 0.125 0.000 2.564 178 S HA 0.903 5.373 4.470 -0.000 0.000 0.274 178 S C -1.117 173.668 174.600 0.308 0.000 1.124 178 S CA -0.689 57.488 58.200 -0.038 0.000 0.869 178 S CB 1.951 65.125 63.200 -0.043 0.000 1.105 178 S HN 1.288 nan 8.310 nan 0.000 0.472 179 A N 1.437 124.397 122.820 0.234 0.000 2.539 179 A HA 0.910 5.230 4.320 -0.000 0.000 0.296 179 A C -1.238 176.381 177.584 0.059 0.000 1.073 179 A CA -0.832 51.383 52.037 0.297 0.000 0.700 179 A CB 1.380 20.764 19.000 0.640 0.000 1.296 179 A HN 1.280 nan 8.150 nan 0.000 0.405 180 I N 0.283 120.821 120.570 -0.053 0.000 2.722 180 I HA 0.752 4.921 4.170 -0.000 0.000 0.295 180 I C -0.732 175.335 176.117 -0.083 0.000 1.161 180 I CA -0.634 60.626 61.300 -0.067 0.000 1.032 180 I CB 2.030 39.972 38.000 -0.097 0.000 1.244 180 I HN 1.035 nan 8.210 nan 0.000 0.421 181 A N 6.753 129.553 122.820 -0.034 0.000 2.422 181 A HA 0.795 5.115 4.320 -0.000 0.000 0.302 181 A C -1.795 175.727 177.584 -0.104 0.000 1.041 181 A CA -0.450 51.539 52.037 -0.078 0.000 0.708 181 A CB 1.638 20.574 19.000 -0.106 0.000 1.257 181 A HN 0.611 nan 8.150 nan 0.000 0.414 182 I N 1.425 121.845 120.570 -0.249 0.000 2.418 182 I HA 0.605 4.775 4.170 -0.000 0.000 0.287 182 I C -0.713 174.969 176.117 -0.725 0.000 1.008 182 I CA -0.183 60.749 61.300 -0.614 0.000 1.104 182 I CB 1.891 39.437 38.000 -0.758 0.000 1.264 182 I HN 0.378 nan 8.210 nan 0.000 0.438 183 S N 7.537 122.740 115.700 -0.828 0.000 2.498 183 S HA 0.599 5.069 4.470 -0.000 0.000 0.317 183 S C -0.770 173.500 174.600 -0.550 0.000 1.090 183 S CA -0.311 57.422 58.200 -0.780 0.000 1.089 183 S CB 0.399 62.802 63.200 -1.328 0.000 0.997 183 S HN 0.362 nan 8.310 nan 0.000 0.470 184 F N 2.146 122.118 119.950 0.036 0.000 2.394 184 F HA 0.581 5.108 4.527 -0.000 0.000 0.340 184 F C 0.897 176.952 175.800 0.424 0.000 1.105 184 F CA -0.840 57.252 58.000 0.154 0.000 1.124 184 F CB 0.587 39.597 39.000 0.016 0.000 1.145 184 F HN 0.605 nan 8.300 nan 0.000 0.505 185 A N 3.692 126.809 122.820 0.495 0.000 2.351 185 A HA 0.301 4.621 4.320 -0.000 0.000 0.257 185 A C 1.214 178.896 177.584 0.163 0.000 1.087 185 A CA -0.521 51.634 52.037 0.196 0.000 0.798 185 A CB 0.479 19.504 19.000 0.042 0.000 1.033 185 A HN 0.955 nan 8.150 nan 0.000 0.488 186 K N -0.045 120.398 120.400 0.072 0.000 2.057 186 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 186 K C -0.165 176.466 176.600 0.052 0.000 1.050 186 K CA 1.691 58.020 56.287 0.071 0.000 0.935 186 K CB 0.063 32.583 32.500 0.032 0.000 0.715 186 K HN 0.764 nan 8.250 nan 0.000 0.439 187 D N -0.074 120.344 120.400 0.029 0.000 2.462 187 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 187 D C -2.280 174.040 176.300 0.033 0.000 1.117 187 D CA -2.544 51.472 54.000 0.027 0.000 0.900 187 D CB 1.398 42.207 40.800 0.015 0.000 1.039 187 D HN -0.198 nan 8.370 nan 0.000 0.516 188 P HA -0.103 nan 4.420 nan 0.000 0.226 188 P C 1.136 178.460 177.300 0.039 0.000 1.146 188 P CA 1.066 64.203 63.100 0.061 0.000 0.773 188 P CB 0.138 31.880 31.700 0.070 0.000 0.772 189 T N -4.732 109.837 114.554 0.025 0.000 3.088 189 T HA 0.115 4.465 4.350 -0.000 0.000 0.259 189 T C 1.421 176.127 174.700 0.009 0.000 1.122 189 T CA 0.713 62.822 62.100 0.016 0.000 1.095 189 T CB -0.197 68.678 68.868 0.012 0.000 0.930 189 T HN 0.129 nan 8.240 nan 0.000 0.508 190 K N 0.335 120.739 120.400 0.008 0.000 2.353 190 K HA 0.204 4.523 4.320 -0.000 0.000 0.206 190 K C -0.301 176.291 176.600 -0.013 0.000 1.191 190 K CA 0.039 56.325 56.287 -0.001 0.000 0.897 190 K CB 0.546 33.050 32.500 0.006 0.000 1.283 190 K HN 0.302 nan 8.250 nan 0.000 0.477 191 D N 1.523 121.917 120.400 -0.009 0.000 2.177 191 D HA 0.090 4.729 4.640 -0.000 0.000 0.247 191 D C -0.588 175.727 176.300 0.025 0.000 1.063 191 D CA -0.041 53.946 54.000 -0.022 0.000 0.867 191 D CB 1.991 42.746 40.800 -0.075 0.000 1.168 191 D HN -0.080 nan 8.370 nan 0.000 0.445 192 S N 1.005 116.729 115.700 0.039 0.000 2.610 192 S HA 0.284 4.754 4.470 -0.000 0.000 0.273 192 S C 0.155 174.904 174.600 0.248 0.000 1.274 192 S CA -0.538 57.730 58.200 0.114 0.000 1.023 192 S CB 0.712 63.950 63.200 0.063 0.000 0.962 192 S HN 0.296 nan 8.310 nan 0.000 0.523 193 S N 3.332 119.176 115.700 0.241 0.000 2.592 193 S HA 0.392 4.862 4.470 -0.000 0.000 0.271 193 S C -0.131 174.569 174.600 0.166 0.000 1.326 193 S CA -0.465 57.873 58.200 0.231 0.000 1.024 193 S CB 0.568 63.815 63.200 0.078 0.000 0.921 193 S HN 0.791 nan 8.310 nan 0.000 0.527 194 M N 2.868 122.465 119.600 -0.005 0.000 2.464 194 M HA 0.565 5.045 4.480 -0.000 0.000 0.308 194 M C -2.000 174.023 176.300 -0.461 0.000 1.127 194 M CA -0.580 54.641 55.300 -0.132 0.000 0.913 194 M CB 0.951 33.628 32.600 0.128 0.000 1.689 194 M HN 0.478 nan 8.290 nan 0.000 0.445 195 F N 2.972 122.732 119.950 -0.318 0.000 2.399 195 F HA 0.662 5.189 4.527 -0.000 0.000 0.334 195 F C -0.370 175.249 175.800 -0.301 0.000 1.097 195 F CA -0.440 57.383 58.000 -0.296 0.000 1.076 195 F CB 1.929 40.791 39.000 -0.230 0.000 1.162 195 F HN 0.257 nan 8.300 nan 0.000 0.495 196 V N 2.878 122.790 119.914 -0.004 0.000 2.532 196 V HA 0.349 4.469 4.120 -0.000 0.000 0.294 196 V C -0.626 175.456 176.094 -0.021 0.000 1.036 196 V CA -0.960 61.310 62.300 -0.051 0.000 0.876 196 V CB 1.447 33.227 31.823 -0.070 0.000 1.012 196 V HN 0.731 nan 8.190 nan 0.000 0.432 197 E N 2.674 122.854 120.200 -0.033 0.000 2.299 197 E HA 0.807 5.156 4.350 -0.000 0.000 0.260 197 E C -1.320 175.274 176.600 -0.010 0.000 0.944 197 E CA -0.848 55.533 56.400 -0.032 0.000 0.815 197 E CB 2.467 32.120 29.700 -0.079 0.000 1.252 197 E HN 0.642 nan 8.360 nan 0.000 0.418 198 D N -1.004 119.390 120.400 -0.009 0.000 2.653 198 D HA 0.664 5.303 4.640 -0.000 0.000 0.258 198 D C -1.966 174.186 176.300 -0.247 0.000 1.252 198 D CA -0.330 53.648 54.000 -0.036 0.000 0.777 198 D CB 1.961 42.845 40.800 0.139 0.000 1.339 198 D HN 0.538 nan 8.370 nan 0.000 0.422 199 A N -0.262 122.236 122.820 -0.536 0.000 2.586 199 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 199 A C -0.588 176.301 177.584 -1.158 0.000 1.086 199 A CA 0.053 51.476 52.037 -1.023 0.000 0.665 199 A CB 1.492 20.188 19.000 -0.506 0.000 1.279 199 A HN 1.016 nan 8.150 nan 0.000 0.423 200 G N -1.401 106.535 108.800 -1.440 0.000 2.441 200 G HA2 0.628 4.588 3.960 -0.000 0.000 0.294 200 G HA3 0.628 4.588 3.960 -0.000 0.000 0.294 200 G C -1.666 173.159 174.900 -0.125 0.000 1.393 200 G CA 0.079 44.899 45.100 -0.467 0.000 0.796 200 G HN 1.383 nan 8.290 nan 0.000 0.494 201 V N 0.400 120.492 119.914 0.297 0.000 2.713 201 V HA 0.642 4.761 4.120 -0.000 0.000 0.307 201 V C -0.393 176.065 176.094 0.607 0.000 1.052 201 V CA -0.646 61.864 62.300 0.351 0.000 0.967 201 V CB 2.001 33.928 31.823 0.174 0.000 1.019 201 V HN 0.712 nan 8.190 nan 0.000 0.459 202 W N 2.276 123.742 121.300 0.277 0.000 2.551 202 W HA 0.411 5.071 4.660 -0.000 0.000 0.330 202 W C 0.356 176.945 176.519 0.117 0.000 1.063 202 W CA -0.763 56.701 57.345 0.198 0.000 1.222 202 W CB 2.144 31.727 29.460 0.206 0.000 1.349 202 W HN 0.636 nan 8.180 nan 0.000 0.536 203 E N 1.690 121.397 120.200 -0.822 0.000 2.389 203 E HA -0.006 4.343 4.350 -0.000 0.000 0.199 203 E C 0.819 177.153 176.600 -0.444 0.000 0.978 203 E CA 0.509 56.540 56.400 -0.614 0.000 0.912 203 E CB 0.703 30.095 29.700 -0.513 0.000 0.907 203 E HN 0.357 nan 8.360 nan 0.000 0.494 204 T N 0.053 114.025 114.554 -0.970 0.000 2.794 204 T HA 0.276 4.625 4.350 -0.000 0.000 0.280 204 T C -2.050 172.559 174.700 -0.150 0.000 0.987 204 T CA -2.257 59.616 62.100 -0.380 0.000 0.993 204 T CB 2.450 71.128 68.868 -0.315 0.000 0.939 204 T HN -0.250 nan 8.240 nan 0.000 0.449 205 P HA -0.075 nan 4.420 nan 0.000 0.231 205 P C 0.253 177.540 177.300 -0.022 0.000 1.158 205 P CA 0.235 63.158 63.100 -0.294 0.000 0.763 205 P CB 0.057 31.337 31.700 -0.699 0.000 0.805 206 N N 1.519 120.242 118.700 0.039 0.000 2.549 206 N HA -0.041 4.699 4.740 -0.000 0.000 0.267 206 N C 1.186 176.809 175.510 0.188 0.000 1.182 206 N CA 0.141 53.244 53.050 0.089 0.000 1.019 206 N CB 0.127 38.654 38.487 0.067 0.000 1.380 206 N HN 0.211 nan 8.380 nan 0.000 0.505 207 E N 2.548 122.816 120.200 0.113 0.000 2.070 207 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 207 E C 0.881 177.424 176.600 -0.095 0.000 1.004 207 E CA 1.772 58.181 56.400 0.015 0.000 0.805 207 E CB -0.052 29.668 29.700 0.033 0.000 0.744 207 E HN 0.639 nan 8.360 nan 0.000 0.451 208 D N -0.169 120.209 120.400 -0.038 0.000 2.149 208 D HA -0.268 4.372 4.640 -0.000 0.000 0.194 208 D C 1.922 178.176 176.300 -0.077 0.000 1.001 208 D CA 1.809 55.776 54.000 -0.057 0.000 0.849 208 D CB -0.126 40.663 40.800 -0.019 0.000 0.939 208 D HN 0.241 nan 8.370 nan 0.000 0.449 209 E N 0.257 120.452 120.200 -0.009 0.000 2.007 209 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 209 E C 2.064 178.582 176.600 -0.137 0.000 0.999 209 E CA 1.044 57.461 56.400 0.027 0.000 0.811 209 E CB -1.073 28.747 29.700 0.200 0.000 0.762 209 E HN 0.327 nan 8.360 nan 0.000 0.450 210 L N 0.732 121.790 121.223 -0.275 0.000 2.095 210 L HA -0.290 4.049 4.340 -0.000 0.000 0.229 210 L C 2.351 178.745 176.870 -0.793 0.000 1.097 210 L CA 2.346 56.553 54.840 -1.055 0.000 0.813 210 L CB -1.090 40.295 42.059 -1.123 0.000 0.907 210 L HN 0.399 nan 8.230 nan 0.000 0.445 211 L N -1.016 119.872 121.223 -0.558 0.000 2.013 211 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 211 L C 2.556 179.202 176.870 -0.374 0.000 1.073 211 L CA 2.107 56.671 54.840 -0.459 0.000 0.753 211 L CB -1.055 40.826 42.059 -0.298 0.000 0.890 211 L HN 0.510 nan 8.230 nan 0.000 0.432 212 E N -0.118 119.925 120.200 -0.262 0.000 2.070 212 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 212 E C 2.231 178.719 176.600 -0.188 0.000 1.004 212 E CA 1.659 57.956 56.400 -0.172 0.000 0.805 212 E CB -0.300 29.345 29.700 -0.092 0.000 0.744 212 E HN 0.381 nan 8.360 nan 0.000 0.451 213 Y N 0.733 120.771 120.300 -0.437 0.000 2.053 213 Y HA -0.275 4.275 4.550 -0.000 0.000 0.277 213 Y C 1.907 177.467 175.900 -0.566 0.000 1.159 213 Y CA 1.700 59.507 58.100 -0.488 0.000 1.125 213 Y CB -0.832 37.167 38.460 -0.769 0.000 0.969 213 Y HN 0.114 nan 8.280 nan 0.000 0.492 214 L N 0.610 121.332 121.223 -0.834 0.000 1.990 214 L HA -0.224 4.115 4.340 -0.000 0.000 0.213 214 L C 2.485 178.938 176.870 -0.695 0.000 1.072 214 L CA 2.290 56.456 54.840 -1.124 0.000 0.755 214 L CB -1.525 39.715 42.059 -1.364 0.000 0.889 214 L HN 0.214 nan 8.230 nan 0.000 0.432 215 E N -0.488 119.458 120.200 -0.423 0.000 2.284 215 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 215 E C 2.084 178.615 176.600 -0.115 0.000 1.008 215 E CA 1.330 57.630 56.400 -0.166 0.000 0.829 215 E CB -0.465 29.162 29.700 -0.121 0.000 0.744 215 E HN 0.456 nan 8.360 nan 0.000 0.491 216 G N -0.627 108.054 108.800 -0.198 0.000 2.576 216 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.210 216 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.210 216 G C 1.414 176.222 174.900 -0.154 0.000 1.143 216 G CA 0.019 45.030 45.100 -0.148 0.000 0.819 216 G HN 0.040 nan 8.290 nan 0.000 0.534 217 R N 1.043 121.355 120.500 -0.314 0.000 2.153 217 R HA -0.097 4.242 4.340 -0.000 0.000 0.252 217 R C 2.442 178.746 176.300 0.005 0.000 1.158 217 R CA 1.052 56.988 56.100 -0.273 0.000 0.975 217 R CB -0.844 29.135 30.300 -0.535 0.000 0.871 217 R HN 0.388 nan 8.270 nan 0.000 0.450 218 R N 0.646 121.227 120.500 0.134 0.000 2.115 218 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 218 R C 2.251 178.718 176.300 0.278 0.000 1.133 218 R CA 1.480 57.733 56.100 0.256 0.000 0.935 218 R CB -0.288 30.222 30.300 0.351 0.000 0.853 218 R HN 0.137 nan 8.270 nan 0.000 0.433 219 K N 0.239 120.782 120.400 0.238 0.000 2.089 219 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 219 K C 2.084 178.746 176.600 0.104 0.000 1.048 219 K CA 1.576 57.938 56.287 0.124 0.000 0.926 219 K CB -0.343 32.031 32.500 -0.210 0.000 0.714 219 K HN 0.235 nan 8.250 nan 0.000 0.448 220 A N 1.202 124.057 122.820 0.058 0.000 1.858 220 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 220 A C 2.287 179.921 177.584 0.085 0.000 1.190 220 A CA 1.770 53.840 52.037 0.055 0.000 0.617 220 A CB -0.428 18.589 19.000 0.028 0.000 0.827 220 A HN 0.219 nan 8.150 nan 0.000 0.443 221 M N -0.636 119.024 119.600 0.100 0.000 2.067 221 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 221 M C 2.580 178.927 176.300 0.077 0.000 1.069 221 M CA 1.426 56.778 55.300 0.087 0.000 1.117 221 M CB -0.555 32.098 32.600 0.088 0.000 1.334 221 M HN 0.471 nan 8.290 nan 0.000 0.407 222 A N 0.501 123.388 122.820 0.112 0.000 1.997 222 A HA -0.272 4.047 4.320 -0.000 0.000 0.221 222 A C 2.074 179.728 177.584 0.117 0.000 1.172 222 A CA 2.344 54.448 52.037 0.111 0.000 0.645 222 A CB -0.655 18.487 19.000 0.236 0.000 0.813 222 A HN 0.382 nan 8.150 nan 0.000 0.454 223 K N 0.511 120.982 120.400 0.119 0.000 2.001 223 K HA -0.112 4.207 4.320 -0.000 0.000 0.208 223 K C 2.358 179.016 176.600 0.095 0.000 1.048 223 K CA 1.955 58.304 56.287 0.104 0.000 0.932 223 K CB -0.398 32.152 32.500 0.085 0.000 0.715 223 K HN 0.555 nan 8.250 nan 0.000 0.437 224 S N 0.793 116.541 115.700 0.081 0.000 2.359 224 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 224 S C 2.087 176.734 174.600 0.078 0.000 1.035 224 S CA 1.574 59.817 58.200 0.073 0.000 1.018 224 S CB -0.912 62.324 63.200 0.060 0.000 0.876 224 S HN 0.329 nan 8.310 nan 0.000 0.448 225 I N 2.823 123.428 120.570 0.058 0.000 2.087 225 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 225 I C 3.112 179.317 176.117 0.146 0.000 1.054 225 I CA 1.582 62.906 61.300 0.040 0.000 1.311 225 I CB -0.916 37.060 38.000 -0.039 0.000 1.024 225 I HN 0.436 nan 8.210 nan 0.000 0.402 226 A N 0.249 123.167 122.820 0.164 0.000 1.908 226 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 226 A C 2.184 179.901 177.584 0.220 0.000 1.181 226 A CA 2.059 54.237 52.037 0.234 0.000 0.627 226 A CB -0.710 18.410 19.000 0.199 0.000 0.818 226 A HN 0.502 nan 8.150 nan 0.000 0.445 227 E N -0.960 119.332 120.200 0.154 0.000 2.058 227 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 227 E C 2.114 178.779 176.600 0.109 0.000 0.997 227 E CA 1.425 57.896 56.400 0.118 0.000 0.801 227 E CB -0.395 29.359 29.700 0.091 0.000 0.746 227 E HN 0.678 nan 8.360 nan 0.000 0.450 228 C N 0.332 119.712 119.300 0.132 0.000 2.413 228 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 228 C C 2.770 177.862 174.990 0.169 0.000 1.228 228 C CA 1.073 60.180 59.018 0.148 0.000 1.731 228 C CB -1.412 26.436 27.740 0.180 0.000 2.042 228 C HN 0.693 nan 8.230 nan 0.000 0.468 229 G N -0.214 108.756 108.800 0.282 0.000 2.529 229 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.219 229 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.219 229 G C 1.449 176.346 174.900 -0.006 0.000 1.177 229 G CA 1.576 46.854 45.100 0.297 0.000 0.773 229 G HN 0.661 nan 8.290 nan 0.000 0.573 230 Q N 0.534 120.300 119.800 -0.057 0.000 2.077 230 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 230 Q C 2.066 177.921 176.000 -0.240 0.000 0.989 230 Q CA 2.164 57.766 55.803 -0.337 0.000 0.853 230 Q CB -0.383 28.328 28.738 -0.044 0.000 0.907 230 Q HN 0.438 nan 8.270 nan 0.000 0.418 231 D N -0.519 119.817 120.400 -0.107 0.000 2.190 231 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 231 D C 0.927 177.086 176.300 -0.234 0.000 0.992 231 D CA 1.645 55.575 54.000 -0.117 0.000 0.854 231 D CB -0.052 40.730 40.800 -0.030 0.000 0.936 231 D HN 0.472 nan 8.370 nan 0.000 0.462 232 A N -0.677 122.014 122.820 -0.215 0.000 2.469 232 A HA 0.115 4.435 4.320 -0.000 0.000 0.245 232 A C -0.290 177.123 177.584 -0.285 0.000 1.221 232 A CA -0.164 51.708 52.037 -0.275 0.000 0.946 232 A CB -0.039 18.881 19.000 -0.133 0.000 1.049 232 A HN 0.125 nan 8.150 nan 0.000 0.529 233 H N -1.469 117.327 119.070 -0.458 0.000 2.886 233 H HA -0.172 4.384 4.556 -0.000 0.000 0.294 233 H C 0.398 175.702 175.328 -0.041 0.000 1.246 233 H CA 0.149 55.837 56.048 -0.600 0.000 1.142 233 H CB -2.270 27.232 29.762 -0.434 0.000 1.358 233 H HN 0.800 nan 8.280 nan 0.000 0.406 234 A N 0.155 123.014 122.820 0.065 0.000 2.304 234 A HA 0.731 5.051 4.320 -0.000 0.000 0.301 234 A C 0.237 177.826 177.584 0.008 0.000 1.132 234 A CA 0.049 52.062 52.037 -0.040 0.000 0.819 234 A CB 1.066 19.948 19.000 -0.196 0.000 1.094 234 A HN 0.270 nan 8.150 nan 0.000 0.492 235 S N 0.827 116.376 115.700 -0.252 0.000 2.647 235 S HA 0.660 5.130 4.470 -0.000 0.000 0.300 235 S C -0.993 173.376 174.600 -0.386 0.000 1.129 235 S CA -0.305 57.780 58.200 -0.192 0.000 1.029 235 S CB 0.527 63.697 63.200 -0.050 0.000 1.007 235 S HN 0.465 nan 8.310 nan 0.000 0.484 236 F N 1.842 121.873 119.950 0.134 0.000 2.457 236 F HA 0.507 5.034 4.527 -0.000 0.000 0.330 236 F C 1.590 177.456 175.800 0.109 0.000 1.069 236 F CA -1.001 57.071 58.000 0.120 0.000 1.009 236 F CB 0.999 40.058 39.000 0.099 0.000 1.276 236 F HN 0.624 nan 8.300 nan 0.000 0.492 237 E N -0.858 119.554 120.200 0.353 0.000 2.306 237 E HA 0.204 4.554 4.350 -0.000 0.000 0.201 237 E C 0.140 176.902 176.600 0.270 0.000 0.874 237 E CA 0.367 56.917 56.400 0.251 0.000 0.972 237 E CB 0.092 29.920 29.700 0.214 0.000 0.957 237 E HN 0.445 nan 8.360 nan 0.000 0.492 238 S N -0.971 114.936 115.700 0.345 0.000 2.874 238 S HA 0.787 5.257 4.470 -0.000 0.000 0.318 238 S C -0.320 174.401 174.600 0.202 0.000 1.109 238 S CA -0.484 57.911 58.200 0.325 0.000 0.878 238 S CB 1.550 65.047 63.200 0.495 0.000 1.307 238 S HN 0.116 nan 8.310 nan 0.000 0.592 239 S N -0.166 115.572 115.700 0.063 0.000 2.605 239 S HA 0.423 4.893 4.470 -0.000 0.000 0.324 239 S C -2.513 171.977 174.600 -0.182 0.000 0.978 239 S CA -0.576 57.596 58.200 -0.048 0.000 0.864 239 S CB 0.031 63.136 63.200 -0.158 0.000 1.095 239 S HN 0.621 nan 8.310 nan 0.000 0.460 240 W N 4.930 126.115 121.300 -0.191 0.000 2.632 240 W HA 0.785 5.445 4.660 -0.000 0.000 0.328 240 W C -0.335 176.072 176.519 -0.186 0.000 1.044 240 W CA -0.735 56.535 57.345 -0.126 0.000 1.225 240 W CB 0.868 30.242 29.460 -0.142 0.000 1.396 240 W HN 0.453 nan 8.180 nan 0.000 0.499 241 I N 2.673 123.218 120.570 -0.040 0.000 2.619 241 I HA 0.831 5.001 4.170 -0.000 0.000 0.292 241 I C 0.353 176.240 176.117 -0.383 0.000 1.100 241 I CA -0.912 60.266 61.300 -0.203 0.000 1.043 241 I CB 2.084 39.948 38.000 -0.227 0.000 1.239 241 I HN 0.557 nan 8.210 nan 0.000 0.420 242 G N 3.718 112.195 108.800 -0.539 0.000 2.798 242 G HA2 0.872 4.832 3.960 -0.000 0.000 0.286 242 G HA3 0.872 4.832 3.960 -0.000 0.000 0.286 242 G C -1.551 172.826 174.900 -0.872 0.000 1.389 242 G CA -0.449 44.269 45.100 -0.636 0.000 0.894 242 G HN 0.414 nan 8.290 nan 0.000 0.488 243 F N -1.246 118.774 119.950 0.117 0.000 2.869 243 F HA 0.869 5.395 4.527 -0.000 0.000 0.325 243 F C 0.195 176.110 175.800 0.193 0.000 1.184 243 F CA -0.872 57.230 58.000 0.169 0.000 0.951 243 F CB 1.955 41.081 39.000 0.210 0.000 1.421 243 F HN 0.812 nan 8.300 nan 0.000 0.501 244 A N 0.515 123.619 122.820 0.473 0.000 2.540 244 A HA 0.748 5.068 4.320 -0.000 0.000 0.297 244 A C -2.147 175.671 177.584 0.389 0.000 1.056 244 A CA -0.675 51.559 52.037 0.329 0.000 0.700 244 A CB 1.054 20.171 19.000 0.194 0.000 1.280 244 A HN 1.108 nan 8.150 nan 0.000 0.398 245 Y N -0.950 119.477 120.300 0.213 0.000 2.689 245 Y HA 0.927 5.477 4.550 -0.000 0.000 0.333 245 Y C -0.539 175.449 175.900 0.147 0.000 1.190 245 Y CA -0.523 57.694 58.100 0.195 0.000 1.063 245 Y CB 1.428 39.980 38.460 0.154 0.000 1.294 245 Y HN 1.065 nan 8.280 nan 0.000 0.466 246 T N 2.507 117.293 114.554 0.387 0.000 3.128 246 T HA 0.428 4.778 4.350 -0.000 0.000 0.363 246 T C -1.841 173.050 174.700 0.319 0.000 1.610 246 T CA -0.839 61.403 62.100 0.237 0.000 1.126 246 T CB 0.770 69.693 68.868 0.091 0.000 1.416 246 T HN 0.688 nan 8.240 nan 0.000 0.480 247 M N 4.264 124.032 119.600 0.281 0.000 2.113 247 M HA 0.459 4.939 4.480 -0.000 0.000 0.352 247 M C -0.316 176.096 176.300 0.187 0.000 1.170 247 M CA -0.573 54.883 55.300 0.261 0.000 1.053 247 M CB 0.453 33.197 32.600 0.239 0.000 1.601 247 M HN 0.595 nan 8.290 nan 0.000 0.459 248 M N 1.646 121.356 119.600 0.183 0.000 2.235 248 M HA 0.247 4.726 4.480 -0.000 0.000 0.351 248 M C 0.362 176.737 176.300 0.126 0.000 1.178 248 M CA -0.026 55.352 55.300 0.131 0.000 1.143 248 M CB 0.249 32.913 32.600 0.108 0.000 1.530 248 M HN 0.454 nan 8.290 nan 0.000 0.461 249 E N 3.104 123.360 120.200 0.093 0.000 2.392 249 E HA 0.270 4.620 4.350 -0.000 0.000 0.259 249 E C -2.362 174.287 176.600 0.082 0.000 1.108 249 E CA -1.463 54.987 56.400 0.083 0.000 0.916 249 E CB 0.496 30.232 29.700 0.059 0.000 0.989 249 E HN 0.292 nan 8.360 nan 0.000 0.432 250 P HA 0.058 nan 4.420 nan 0.000 0.262 250 P C -0.108 177.221 177.300 0.049 0.000 1.199 250 P CA 1.383 64.526 63.100 0.072 0.000 0.763 250 P CB 0.483 32.223 31.700 0.066 0.000 0.790 251 G N 2.115 110.939 108.800 0.040 0.000 2.157 251 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 251 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 251 G C -0.026 174.890 174.900 0.027 0.000 0.982 251 G CA -0.444 44.672 45.100 0.027 0.000 0.650 251 G HN 0.546 nan 8.290 nan 0.000 0.527 252 Q N -0.403 119.419 119.800 0.036 0.000 2.293 252 Q HA 0.667 5.006 4.340 -0.000 0.000 0.261 252 Q C -0.414 175.607 176.000 0.035 0.000 0.960 252 Q CA -0.885 54.940 55.803 0.036 0.000 0.882 252 Q CB 2.189 30.955 28.738 0.046 0.000 1.275 252 Q HN 0.346 nan 8.270 nan 0.000 0.445 253 I N 1.434 122.020 120.570 0.027 0.000 2.428 253 I HA 0.384 4.553 4.170 -0.000 0.000 0.289 253 I C 0.001 176.138 176.117 0.033 0.000 1.019 253 I CA 0.263 61.577 61.300 0.024 0.000 1.351 253 I CB 1.060 39.068 38.000 0.014 0.000 1.412 253 I HN 0.613 nan 8.210 nan 0.000 0.513 254 G N 5.085 113.910 108.800 0.040 0.000 2.420 254 G HA2 0.346 4.306 3.960 -0.000 0.000 0.331 254 G HA3 0.346 4.306 3.960 -0.000 0.000 0.331 254 G C -1.111 173.809 174.900 0.033 0.000 1.168 254 G CA -0.481 44.649 45.100 0.050 0.000 0.936 254 G HN 0.545 nan 8.290 nan 0.000 0.479 255 N N 0.234 118.951 118.700 0.027 0.000 2.504 255 N HA 0.530 5.269 4.740 -0.000 0.000 0.280 255 N C -0.691 174.824 175.510 0.007 0.000 1.052 255 N CA -0.379 52.676 53.050 0.008 0.000 0.887 255 N CB 1.849 40.336 38.487 0.001 0.000 1.323 255 N HN 0.648 nan 8.380 nan 0.000 0.509 256 A N 4.153 126.966 122.820 -0.011 0.000 2.276 256 A HA 0.706 5.026 4.320 -0.000 0.000 0.316 256 A C 0.024 177.580 177.584 -0.048 0.000 1.229 256 A CA -0.633 51.396 52.037 -0.014 0.000 0.851 256 A CB 0.075 19.059 19.000 -0.026 0.000 1.165 256 A HN 0.666 nan 8.150 nan 0.000 0.513 257 I N -0.340 120.211 120.570 -0.031 0.000 2.608 257 I HA 0.796 4.966 4.170 -0.000 0.000 0.295 257 I C -0.409 175.675 176.117 -0.055 0.000 1.049 257 I CA -0.515 60.755 61.300 -0.049 0.000 1.063 257 I CB 2.476 40.453 38.000 -0.038 0.000 1.248 257 I HN 0.430 nan 8.210 nan 0.000 0.424 258 T N 4.917 119.424 114.554 -0.080 0.000 2.812 258 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 258 T C -1.316 173.308 174.700 -0.127 0.000 0.990 258 T CA -0.509 61.532 62.100 -0.099 0.000 0.960 258 T CB 1.447 70.258 68.868 -0.096 0.000 0.948 258 T HN 0.908 nan 8.240 nan 0.000 0.438 259 V N 3.701 123.520 119.914 -0.159 0.000 2.852 259 V HA 0.860 4.980 4.120 -0.000 0.000 0.300 259 V C -1.359 174.581 176.094 -0.257 0.000 1.205 259 V CA -0.393 61.800 62.300 -0.178 0.000 0.940 259 V CB 1.588 33.352 31.823 -0.099 0.000 1.047 259 V HN 1.258 nan 8.190 nan 0.000 0.429 260 A N 8.757 131.353 122.820 -0.374 0.000 2.273 260 A HA 0.975 5.295 4.320 -0.000 0.000 0.315 260 A C -2.877 174.517 177.584 -0.317 0.000 1.256 260 A CA -1.650 50.060 52.037 -0.544 0.000 0.851 260 A CB 1.318 19.563 19.000 -1.257 0.000 1.172 260 A HN 0.725 nan 8.150 nan 0.000 0.508 261 P HA 0.467 nan 4.420 nan 0.000 0.287 261 P C -1.598 175.641 177.300 -0.101 0.000 1.270 261 P CA -0.362 62.737 63.100 -0.001 0.000 0.844 261 P CB 1.048 32.818 31.700 0.116 0.000 1.068 262 Y N 0.963 121.299 120.300 0.061 0.000 2.376 262 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 262 Y C 0.724 176.674 175.900 0.084 0.000 0.970 262 Y CA -0.573 57.571 58.100 0.073 0.000 1.248 262 Y CB 1.416 39.917 38.460 0.067 0.000 1.117 262 Y HN 0.185 nan 8.280 nan 0.000 0.476 263 V N -0.615 119.413 119.914 0.190 0.000 3.181 263 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 263 V C -0.231 175.932 176.094 0.115 0.000 1.173 263 V CA -1.190 61.204 62.300 0.157 0.000 1.052 263 V CB 1.806 33.737 31.823 0.181 0.000 1.123 263 V HN 0.557 nan 8.190 nan 0.000 0.454 264 S N 0.445 116.204 115.700 0.098 0.000 2.536 264 S HA 0.803 5.272 4.470 -0.000 0.000 0.298 264 S C -0.749 173.901 174.600 0.083 0.000 1.083 264 S CA -0.851 57.392 58.200 0.072 0.000 0.995 264 S CB 1.323 64.559 63.200 0.060 0.000 1.058 264 S HN 0.823 nan 8.310 nan 0.000 0.488 265 L N 2.609 123.874 121.223 0.069 0.000 2.334 265 L HA 0.561 4.901 4.340 -0.000 0.000 0.277 265 L C -1.859 175.055 176.870 0.073 0.000 1.075 265 L CA -1.919 52.985 54.840 0.107 0.000 0.804 265 L CB 0.407 42.514 42.059 0.079 0.000 1.174 265 L HN 0.541 nan 8.230 nan 0.000 0.438 266 P HA 0.197 nan 4.420 nan 0.000 0.276 266 P C 0.720 178.023 177.300 0.005 0.000 1.252 266 P CA -0.600 62.511 63.100 0.018 0.000 0.802 266 P CB 1.591 33.293 31.700 0.003 0.000 1.035 267 I N 1.831 122.409 120.570 0.014 0.000 2.133 267 I HA -0.231 3.938 4.170 -0.000 0.000 0.238 267 I C 1.776 177.907 176.117 0.023 0.000 1.074 267 I CA 2.101 63.413 61.300 0.021 0.000 1.342 267 I CB -1.696 36.318 38.000 0.023 0.000 1.053 267 I HN 0.480 nan 8.210 nan 0.000 0.404 268 D N 0.479 120.896 120.400 0.029 0.000 2.354 268 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 268 D C 1.811 178.144 176.300 0.056 0.000 0.970 268 D CA 1.117 55.150 54.000 0.055 0.000 0.905 268 D CB -0.397 40.461 40.800 0.096 0.000 0.903 268 D HN 0.381 nan 8.370 nan 0.000 0.508 269 S N -0.227 115.423 115.700 -0.083 0.000 2.558 269 S HA 0.089 4.559 4.470 -0.000 0.000 0.217 269 S C 0.700 175.467 174.600 0.280 0.000 0.975 269 S CA -0.473 57.670 58.200 -0.095 0.000 0.912 269 S CB -0.430 62.367 63.200 -0.672 0.000 0.776 269 S HN 0.293 nan 8.310 nan 0.000 0.526 270 I N 2.507 123.172 120.570 0.157 0.000 2.355 270 I HA 0.415 4.584 4.170 -0.000 0.000 0.288 270 I C -2.886 173.308 176.117 0.128 0.000 0.999 270 I CA -2.726 58.677 61.300 0.172 0.000 1.163 270 I CB 1.540 39.595 38.000 0.093 0.000 1.316 270 I HN -0.141 nan 8.210 nan 0.000 0.454 271 P HA 0.112 nan 4.420 nan 0.000 0.271 271 P C 0.771 178.101 177.300 0.050 0.000 1.226 271 P CA 0.332 63.475 63.100 0.072 0.000 0.765 271 P CB 0.732 32.478 31.700 0.077 0.000 0.835 272 G N 2.509 111.326 108.800 0.027 0.000 2.249 272 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.273 272 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.273 272 G C 0.581 175.495 174.900 0.023 0.000 1.036 272 G CA -0.032 45.080 45.100 0.020 0.000 0.824 272 G HN 0.851 nan 8.290 nan 0.000 0.504 273 G N -1.598 107.219 108.800 0.029 0.000 2.531 273 G HA2 0.822 4.782 3.960 -0.000 0.000 0.313 273 G HA3 0.822 4.782 3.960 -0.000 0.000 0.313 273 G C -0.256 174.656 174.900 0.020 0.000 1.238 273 G CA 0.342 45.458 45.100 0.026 0.000 0.994 273 G HN 1.362 nan 8.290 nan 0.000 0.493 274 S N -1.373 114.337 115.700 0.017 0.000 2.542 274 S HA 0.172 4.641 4.470 -0.000 0.000 0.276 274 S C 0.599 175.207 174.600 0.013 0.000 1.148 274 S CA -0.555 57.654 58.200 0.014 0.000 0.886 274 S CB 1.388 64.594 63.200 0.011 0.000 1.109 274 S HN 0.828 nan 8.310 nan 0.000 0.458 275 I N 4.348 124.925 120.570 0.013 0.000 2.623 275 I HA -0.047 4.123 4.170 -0.000 0.000 0.261 275 I C 1.165 177.288 176.117 0.009 0.000 1.204 275 I CA 1.754 63.061 61.300 0.011 0.000 1.444 275 I CB -0.106 37.900 38.000 0.011 0.000 1.094 275 I HN 0.735 nan 8.210 nan 0.000 0.451 276 L N -0.400 120.828 121.223 0.008 0.000 2.607 276 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 276 L C 0.493 177.367 176.870 0.006 0.000 1.123 276 L CA 0.452 55.296 54.840 0.007 0.000 0.890 276 L CB -0.573 41.489 42.059 0.006 0.000 1.103 276 L HN 0.291 nan 8.230 nan 0.000 0.468 277 T N -4.166 110.392 114.554 0.008 0.000 3.444 277 T HA 0.300 4.649 4.350 -0.000 0.000 0.265 277 T C -2.153 172.552 174.700 0.007 0.000 1.537 277 T CA -1.408 60.697 62.100 0.007 0.000 1.530 277 T CB 0.799 69.671 68.868 0.007 0.000 0.958 277 T HN -0.159 nan 8.240 nan 0.000 0.684 278 P HA -0.209 nan 4.420 nan 0.000 0.213 278 P C 1.379 178.682 177.300 0.005 0.000 1.176 278 P CA 1.828 64.932 63.100 0.007 0.000 0.919 278 P CB 0.013 31.717 31.700 0.007 0.000 0.791 279 D N -0.726 119.676 120.400 0.003 0.000 2.178 279 D HA -0.183 4.456 4.640 -0.000 0.000 0.201 279 D C 1.873 178.173 176.300 -0.001 0.000 0.980 279 D CA 1.056 55.056 54.000 0.000 0.000 0.842 279 D CB -0.699 40.101 40.800 -0.000 0.000 0.948 279 D HN 0.078 nan 8.370 nan 0.000 0.472 280 K N 0.150 120.550 120.400 0.001 0.000 2.097 280 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 280 K C 1.103 177.704 176.600 0.003 0.000 1.050 280 K CA 1.424 57.711 56.287 0.001 0.000 0.938 280 K CB -0.055 32.447 32.500 0.003 0.000 0.718 280 K HN 0.080 nan 8.250 nan 0.000 0.442 281 D N 0.506 120.909 120.400 0.006 0.000 2.182 281 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 281 D C 1.851 178.153 176.300 0.002 0.000 0.986 281 D CA 1.103 55.110 54.000 0.010 0.000 0.847 281 D CB 0.004 40.813 40.800 0.014 0.000 0.942 281 D HN 0.196 nan 8.370 nan 0.000 0.467 282 M N 0.467 120.064 119.600 -0.006 0.000 2.123 282 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 282 M C 1.976 178.261 176.300 -0.025 0.000 1.069 282 M CA 1.060 56.348 55.300 -0.019 0.000 1.133 282 M CB -1.092 31.497 32.600 -0.018 0.000 1.356 282 M HN 0.073 nan 8.290 nan 0.000 0.415 283 E N 0.470 120.659 120.200 -0.018 0.000 2.130 283 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 283 E C 2.102 178.691 176.600 -0.018 0.000 0.998 283 E CA 1.337 57.725 56.400 -0.021 0.000 0.806 283 E CB -0.358 29.333 29.700 -0.014 0.000 0.738 283 E HN 0.513 nan 8.360 nan 0.000 0.459 284 I N 0.755 121.321 120.570 -0.005 0.000 2.127 284 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 284 I C 2.530 178.648 176.117 0.000 0.000 1.075 284 I CA 0.975 62.280 61.300 0.008 0.000 1.334 284 I CB -0.319 37.697 38.000 0.028 0.000 1.040 284 I HN 0.137 nan 8.210 nan 0.000 0.405 285 M N 0.146 119.735 119.600 -0.018 0.000 2.159 285 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 285 M C 2.142 178.394 176.300 -0.080 0.000 1.063 285 M CA 1.636 56.900 55.300 -0.059 0.000 1.110 285 M CB -1.323 31.220 32.600 -0.095 0.000 1.374 285 M HN 0.282 nan 8.290 nan 0.000 0.411 286 E N 0.244 120.401 120.200 -0.072 0.000 2.118 286 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 286 E C 1.655 178.205 176.600 -0.082 0.000 0.992 286 E CA 1.080 57.427 56.400 -0.087 0.000 0.804 286 E CB -0.102 29.555 29.700 -0.072 0.000 0.741 286 E HN 0.561 nan 8.360 nan 0.000 0.458 287 N N 0.138 118.807 118.700 -0.052 0.000 2.336 287 N HA 0.016 4.756 4.740 -0.000 0.000 0.177 287 N C 0.577 176.073 175.510 -0.022 0.000 1.018 287 N CA 0.286 53.312 53.050 -0.039 0.000 0.878 287 N CB 0.046 38.519 38.487 -0.022 0.000 0.997 287 N HN 0.070 nan 8.380 nan 0.000 0.433 288 L N 2.482 123.706 121.223 0.001 0.000 2.477 288 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 288 L C 0.800 177.687 176.870 0.029 0.000 1.157 288 L CA -0.175 54.692 54.840 0.045 0.000 0.889 288 L CB 0.187 42.316 42.059 0.116 0.000 1.158 288 L HN 0.185 nan 8.230 nan 0.000 0.473 289 T N 0.256 114.835 114.554 0.042 0.000 2.904 289 T HA 0.114 4.464 4.350 -0.000 0.000 0.290 289 T C 1.002 175.763 174.700 0.102 0.000 1.018 289 T CA -0.823 61.294 62.100 0.029 0.000 1.075 289 T CB 1.289 70.171 68.868 0.023 0.000 0.986 289 T HN 0.581 nan 8.240 nan 0.000 0.523 290 M N 2.688 122.338 119.600 0.084 0.000 2.089 290 M HA 0.004 4.483 4.480 -0.000 0.000 0.257 290 M C -1.366 175.088 176.300 0.257 0.000 1.071 290 M CA 1.583 56.990 55.300 0.177 0.000 1.096 290 M CB -1.787 30.881 32.600 0.113 0.000 1.330 290 M HN 0.537 nan 8.290 nan 0.000 0.403 291 P HA -0.168 nan 4.420 nan 0.000 0.212 291 P C 1.115 178.499 177.300 0.141 0.000 1.178 291 P CA 1.853 65.035 63.100 0.137 0.000 0.915 291 P CB -0.138 31.614 31.700 0.086 0.000 0.788 292 E N -1.701 118.575 120.200 0.125 0.000 2.065 292 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 292 E C 1.832 178.518 176.600 0.142 0.000 1.016 292 E CA 1.440 57.904 56.400 0.106 0.000 0.818 292 E CB -0.761 28.995 29.700 0.094 0.000 0.749 292 E HN 0.245 nan 8.360 nan 0.000 0.453 293 W N 1.124 122.447 121.300 0.038 0.000 2.301 293 W HA -0.275 4.384 4.660 -0.000 0.000 0.325 293 W C 1.821 178.372 176.519 0.054 0.000 1.250 293 W CA 1.686 59.065 57.345 0.056 0.000 1.261 293 W CB -0.674 28.850 29.460 0.106 0.000 1.157 293 W HN 0.025 nan 8.180 nan 0.000 0.473 294 L N 0.684 121.954 121.223 0.079 0.000 2.013 294 L HA -0.272 4.067 4.340 -0.000 0.000 0.212 294 L C 2.581 179.327 176.870 -0.207 0.000 1.073 294 L CA 2.554 57.316 54.840 -0.129 0.000 0.753 294 L CB -1.443 40.694 42.059 0.130 0.000 0.890 294 L HN 0.189 nan 8.230 nan 0.000 0.432 295 E N -0.148 119.997 120.200 -0.091 0.000 2.017 295 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 295 E C 2.164 178.667 176.600 -0.162 0.000 0.997 295 E CA 1.280 57.624 56.400 -0.093 0.000 0.804 295 E CB 0.008 29.689 29.700 -0.032 0.000 0.757 295 E HN 0.148 nan 8.360 nan 0.000 0.448 296 K N -0.278 120.030 120.400 -0.154 0.000 2.281 296 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 296 K C 1.758 178.179 176.600 -0.298 0.000 1.046 296 K CA 1.195 57.384 56.287 -0.164 0.000 0.938 296 K CB 0.088 32.536 32.500 -0.086 0.000 0.737 296 K HN 0.201 nan 8.250 nan 0.000 0.458 297 M N -1.769 117.512 119.600 -0.533 0.000 2.516 297 M HA 0.228 4.708 4.480 -0.000 0.000 0.259 297 M C 0.832 176.669 176.300 -0.772 0.000 1.146 297 M CA 1.018 55.822 55.300 -0.827 0.000 1.122 297 M CB 0.013 31.677 32.600 -1.560 0.000 1.341 297 M HN 0.318 nan 8.290 nan 0.000 0.478 298 G N 1.212 109.716 108.800 -0.494 0.000 2.204 298 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 298 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 298 G C -0.783 174.031 174.900 -0.144 0.000 1.062 298 G CA -0.283 44.655 45.100 -0.271 0.000 0.798 298 G HN 0.337 nan 8.290 nan 0.000 0.496 299 Y N 0.009 120.193 120.300 -0.194 0.000 2.377 299 Y HA 0.608 5.157 4.550 -0.000 0.000 0.339 299 Y C 0.688 176.536 175.900 -0.086 0.000 1.011 299 Y CA -2.008 55.996 58.100 -0.160 0.000 1.093 299 Y CB 1.517 39.826 38.460 -0.251 0.000 1.201 299 Y HN 0.232 nan 8.280 nan 0.000 0.455 300 K N 0.281 120.752 120.400 0.118 0.000 2.218 300 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 300 K C 0.186 176.831 176.600 0.075 0.000 1.022 300 K CA -0.646 55.682 56.287 0.067 0.000 0.946 300 K CB 0.760 33.283 32.500 0.039 0.000 1.000 300 K HN 0.429 nan 8.250 nan 0.000 0.468 301 S N 2.903 118.649 115.700 0.075 0.000 2.465 301 S HA 0.099 4.568 4.470 -0.000 0.000 0.280 301 S C 0.790 175.428 174.600 0.063 0.000 1.232 301 S CA -0.616 57.637 58.200 0.089 0.000 1.066 301 S CB -0.190 63.063 63.200 0.087 0.000 0.929 301 S HN 0.622 nan 8.310 nan 0.000 0.494 302 L N 4.609 125.871 121.223 0.065 0.000 2.270 302 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 302 L C 2.687 179.581 176.870 0.041 0.000 1.104 302 L CA 0.918 55.782 54.840 0.040 0.000 0.804 302 L CB -0.697 41.380 42.059 0.031 0.000 0.937 302 L HN 0.809 nan 8.230 nan 0.000 0.450 303 S N 0.270 116.009 115.700 0.064 0.000 2.447 303 S HA -0.042 4.427 4.470 -0.000 0.000 0.233 303 S C 1.576 176.202 174.600 0.044 0.000 1.006 303 S CA 0.415 58.651 58.200 0.060 0.000 0.957 303 S CB -0.238 63.015 63.200 0.089 0.000 0.773 303 S HN 0.423 nan 8.310 nan 0.000 0.507 304 A N 2.710 125.558 122.820 0.047 0.000 5.458 304 A HA -0.316 4.003 4.320 -0.000 0.000 0.357 304 A C 0.571 178.177 177.584 0.038 0.000 1.668 304 A CA 1.526 53.586 52.037 0.038 0.000 0.806 304 A CB -1.878 17.136 19.000 0.024 0.000 1.459 304 A HN 0.719 nan 8.150 nan 0.000 0.429 305 N N 1.878 120.595 118.700 0.028 0.000 2.609 305 N HA 0.350 5.090 4.740 -0.000 0.000 0.234 305 N C 0.033 175.556 175.510 0.022 0.000 1.001 305 N CA 0.508 53.576 53.050 0.030 0.000 0.926 305 N CB -0.293 38.210 38.487 0.027 0.000 1.130 305 N HN 0.595 nan 8.380 nan 0.000 0.510 306 N N 1.275 119.991 118.700 0.026 0.000 2.678 306 N HA -0.250 4.490 4.740 -0.000 0.000 0.250 306 N C 0.853 176.351 175.510 -0.019 0.000 1.136 306 N CA 1.071 54.129 53.050 0.013 0.000 0.757 306 N CB -1.095 37.404 38.487 0.021 0.000 1.135 306 N HN 0.641 nan 8.380 nan 0.000 0.565 307 A N -1.172 121.638 122.820 -0.017 0.000 2.139 307 A HA -0.046 4.274 4.320 -0.000 0.000 0.221 307 A C 0.562 178.095 177.584 -0.085 0.000 1.159 307 A CA 0.918 52.934 52.037 -0.036 0.000 0.662 307 A CB 0.058 19.047 19.000 -0.018 0.000 0.796 307 A HN 0.208 nan 8.150 nan 0.000 0.463 308 L N -0.240 120.905 121.223 -0.131 0.000 2.296 308 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 308 L C 0.168 176.764 176.870 -0.457 0.000 1.023 308 L CA -0.139 54.523 54.840 -0.298 0.000 0.812 308 L CB 1.270 43.123 42.059 -0.343 0.000 1.223 308 L HN 0.226 nan 8.230 nan 0.000 0.421 309 K N 3.070 123.195 120.400 -0.459 0.000 2.292 309 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 309 K C -1.243 175.066 176.600 -0.485 0.000 0.940 309 K CA -0.502 55.553 56.287 -0.386 0.000 0.811 309 K CB 1.306 33.695 32.500 -0.186 0.000 1.120 309 K HN 0.269 nan 8.250 nan 0.000 0.428 310 Y N 0.000 120.282 120.300 -0.031 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 310 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 310 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758