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_B 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 0.000 176.006 175.800 0.344 0.000 0.967 83 F CA 0.000 58.152 58.000 0.253 0.000 1.383 83 F CB 0.000 39.087 39.000 0.145 0.000 1.145 84 T N 0.643 115.416 114.554 0.366 0.000 3.160 84 T HA 0.601 4.951 4.350 0.000 0.000 0.346 84 T C -0.248 174.568 174.700 0.193 0.000 1.027 84 T CA 0.145 62.413 62.100 0.281 0.000 1.287 84 T CB -0.126 68.790 68.868 0.080 0.000 0.997 84 T HN 1.077 nan 8.240 nan 0.000 0.518 85 G N 1.618 110.537 108.800 0.199 0.000 2.945 85 G HA2 0.459 4.420 3.960 0.000 0.000 0.156 85 G HA3 0.459 4.420 3.960 0.000 0.000 0.156 85 G C 1.608 176.573 174.900 0.108 0.000 1.375 85 G CA 0.116 45.298 45.100 0.137 0.000 1.039 85 G HN 1.066 nan 8.290 nan 0.000 0.586 86 V N -1.275 118.685 119.914 0.076 0.000 2.418 86 V HA -0.282 3.838 4.120 0.000 0.000 0.258 86 V C 1.924 178.054 176.094 0.060 0.000 1.088 86 V CA 2.675 65.009 62.300 0.057 0.000 1.091 86 V CB -1.174 30.671 31.823 0.037 0.000 0.669 86 V HN 0.634 nan 8.190 nan 0.000 0.461 87 Q N 1.176 121.021 119.800 0.074 0.000 2.247 87 Q HA 0.517 4.857 4.340 0.000 0.000 0.205 87 Q C 0.720 176.776 176.000 0.094 0.000 0.896 87 Q CA 0.427 56.274 55.803 0.074 0.000 0.950 87 Q CB 0.423 29.205 28.738 0.074 0.000 1.054 87 Q HN 0.789 nan 8.270 nan 0.000 0.482 88 G N 0.365 109.224 108.800 0.099 0.000 2.680 88 G HA2 0.727 4.687 3.960 0.000 0.000 0.290 88 G HA3 0.727 4.687 3.960 0.000 0.000 0.290 88 G C -1.161 173.782 174.900 0.071 0.000 1.355 88 G CA -0.709 44.451 45.100 0.101 0.000 0.903 88 G HN -0.010 nan 8.290 nan 0.000 0.474 89 R N -0.965 119.563 120.500 0.046 0.000 2.774 89 R HA 0.617 4.957 4.340 0.000 0.000 0.272 89 R C -1.488 174.814 176.300 0.003 0.000 1.000 89 R CA -0.797 55.316 56.100 0.022 0.000 0.906 89 R CB 2.742 33.027 30.300 -0.025 0.000 1.227 89 R HN 0.357 nan 8.270 nan 0.000 0.468 90 V N 3.228 123.155 119.914 0.021 0.000 2.417 90 V HA 0.390 4.510 4.120 0.000 0.000 0.291 90 V C 0.546 176.591 176.094 -0.082 0.000 1.024 90 V CA -0.842 61.452 62.300 -0.010 0.000 0.861 90 V CB 1.649 33.523 31.823 0.084 0.000 0.985 90 V HN 0.607 nan 8.190 nan 0.000 0.436 91 I N 4.375 124.843 120.570 -0.169 0.000 2.752 91 I HA 0.245 4.415 4.170 0.000 0.000 0.289 91 I C 1.553 177.563 176.117 -0.178 0.000 1.197 91 I CA 1.680 62.831 61.300 -0.247 0.000 1.432 91 I CB 0.190 37.975 38.000 -0.358 0.000 1.359 91 I HN 0.997 nan 8.210 nan 0.000 0.571 92 G N 4.742 113.440 108.800 -0.170 0.000 2.336 92 G HA2 -0.368 3.593 3.960 0.000 0.000 0.233 92 G HA3 -0.368 3.593 3.960 0.000 0.000 0.233 92 G C 0.470 175.305 174.900 -0.107 0.000 1.053 92 G CA 0.632 45.658 45.100 -0.125 0.000 0.625 92 G HN 0.626 nan 8.290 nan 0.000 0.511 93 Y N 1.196 121.334 120.300 -0.270 0.000 2.382 93 Y HA 0.277 4.827 4.550 0.000 0.000 0.263 93 Y C 2.534 178.252 175.900 -0.305 0.000 1.103 93 Y CA 1.838 59.730 58.100 -0.347 0.000 1.223 93 Y CB -0.041 38.166 38.460 -0.422 0.000 1.124 93 Y HN 0.138 nan 8.280 nan 0.000 0.501 94 D N 1.046 121.367 120.400 -0.132 0.000 2.117 94 D HA -0.042 4.598 4.640 0.000 0.000 0.198 94 D C 0.312 176.500 176.300 -0.188 0.000 0.982 94 D CA 1.776 55.656 54.000 -0.201 0.000 0.828 94 D CB 0.053 40.806 40.800 -0.079 0.000 0.967 94 D HN 0.388 nan 8.370 nan 0.000 0.464 95 I N -3.488 116.982 120.570 -0.166 0.000 2.740 95 I HA 0.277 4.447 4.170 0.000 0.000 0.303 95 I C -0.229 175.769 176.117 -0.198 0.000 1.044 95 I CA -1.061 60.131 61.300 -0.179 0.000 1.064 95 I CB 2.352 40.235 38.000 -0.195 0.000 1.249 95 I HN -0.315 nan 8.210 nan 0.000 0.433 96 L N 1.748 122.860 121.223 -0.185 0.000 3.737 96 L HA -0.200 4.140 4.340 0.000 0.000 0.418 96 L C 0.798 177.603 176.870 -0.110 0.000 1.216 96 L CA 1.089 55.834 54.840 -0.160 0.000 0.915 96 L CB -1.652 40.234 42.059 -0.288 0.000 1.834 96 L HN 0.863 nan 8.230 nan 0.000 0.943 97 R N 0.130 120.555 120.500 -0.125 0.000 2.504 97 R HA 0.140 4.480 4.340 0.000 0.000 0.291 97 R C 0.491 176.748 176.300 -0.072 0.000 0.974 97 R CA 0.869 56.887 56.100 -0.136 0.000 1.077 97 R CB 0.448 30.629 30.300 -0.197 0.000 0.926 97 R HN 0.312 nan 8.270 nan 0.000 0.407 98 S N 5.746 121.409 115.700 -0.062 0.000 2.438 98 S HA 0.264 4.734 4.470 0.000 0.000 0.293 98 S C -1.323 173.268 174.600 -0.015 0.000 1.141 98 S CA -1.873 56.320 58.200 -0.012 0.000 1.080 98 S CB 1.362 64.568 63.200 0.009 0.000 0.978 98 S HN 0.616 nan 8.310 nan 0.000 0.479 99 P HA -0.183 nan 4.420 nan 0.000 0.218 99 P C 0.834 178.159 177.300 0.041 0.000 1.147 99 P CA 1.115 64.223 63.100 0.013 0.000 0.827 99 P CB 0.203 31.918 31.700 0.025 0.000 0.778 100 E N -0.305 119.930 120.200 0.059 0.000 2.233 100 E HA -0.137 4.213 4.350 0.000 0.000 0.199 100 E C 2.003 178.696 176.600 0.155 0.000 1.004 100 E CA 0.770 57.232 56.400 0.104 0.000 0.819 100 E CB -1.135 28.632 29.700 0.113 0.000 0.738 100 E HN 0.148 nan 8.360 nan 0.000 0.478 101 V N 1.108 121.085 119.914 0.104 0.000 2.270 101 V HA -0.195 3.925 4.120 0.000 0.000 0.245 101 V C 1.057 177.259 176.094 0.181 0.000 1.043 101 V CA 1.857 64.255 62.300 0.163 0.000 1.014 101 V CB -0.315 31.485 31.823 -0.039 0.000 0.645 101 V HN 0.231 nan 8.190 nan 0.000 0.447 102 D N 0.323 120.772 120.400 0.082 0.000 2.504 102 D HA 0.081 4.721 4.640 0.000 0.000 0.243 102 D C 0.988 177.340 176.300 0.086 0.000 1.203 102 D CA 0.353 54.396 54.000 0.071 0.000 0.847 102 D CB 0.094 40.904 40.800 0.016 0.000 0.973 102 D HN 0.532 nan 8.370 nan 0.000 0.490 103 K N -0.659 119.814 120.400 0.123 0.000 2.613 103 K HA 0.178 4.498 4.320 0.000 0.000 0.209 103 K C 0.228 176.914 176.600 0.144 0.000 1.556 103 K CA -0.190 56.163 56.287 0.112 0.000 1.017 103 K CB 1.548 34.103 32.500 0.090 0.000 1.291 103 K HN -0.029 nan 8.250 nan 0.000 0.629 104 A N 1.796 124.744 122.820 0.212 0.000 2.302 104 A HA 0.532 4.852 4.320 0.000 0.000 0.285 104 A C -0.665 177.075 177.584 0.259 0.000 1.105 104 A CA -0.111 52.081 52.037 0.258 0.000 0.816 104 A CB 0.416 19.649 19.000 0.388 0.000 1.067 104 A HN 0.014 nan 8.150 nan 0.000 0.489 105 K N 1.579 122.058 120.400 0.131 0.000 2.259 105 K HA 0.602 4.922 4.320 0.000 0.000 0.252 105 K C -2.968 173.451 176.600 -0.303 0.000 0.936 105 K CA -1.787 54.490 56.287 -0.017 0.000 0.810 105 K CB 0.898 33.385 32.500 -0.021 0.000 1.143 105 K HN 0.342 nan 8.250 nan 0.000 0.427 106 P HA 0.075 nan 4.420 nan 0.000 0.268 106 P C 0.135 177.165 177.300 -0.450 0.000 1.205 106 P CA -0.141 62.425 63.100 -0.890 0.000 0.771 106 P CB 0.513 31.788 31.700 -0.708 0.000 0.858 107 L N 2.227 123.185 121.223 -0.441 0.000 2.270 107 L HA 0.129 4.469 4.340 0.000 0.000 0.210 107 L C 0.739 177.633 176.870 0.041 0.000 1.104 107 L CA 0.971 55.720 54.840 -0.153 0.000 0.804 107 L CB -0.505 41.504 42.059 -0.083 0.000 0.937 107 L HN 0.530 nan 8.230 nan 0.000 0.450 108 F N -2.666 117.162 119.950 -0.202 0.000 3.394 108 F HA 0.408 4.935 4.527 0.000 0.000 0.329 108 F C -0.981 174.731 175.800 -0.146 0.000 1.063 108 F CA -1.151 56.764 58.000 -0.141 0.000 0.832 108 F CB 0.725 39.669 39.000 -0.094 0.000 1.530 108 F HN -0.219 nan 8.300 nan 0.000 0.459 109 T N -1.351 113.338 114.554 0.225 0.000 2.901 109 T HA 0.743 5.093 4.350 0.000 0.000 0.293 109 T C -1.501 173.360 174.700 0.268 0.000 1.084 109 T CA -0.568 61.563 62.100 0.051 0.000 1.008 109 T CB 2.311 71.190 68.868 0.018 0.000 1.170 109 T HN 0.959 nan 8.240 nan 0.000 0.509 110 E N 0.133 120.412 120.200 0.131 0.000 2.272 110 E HA 0.521 4.871 4.350 0.000 0.000 0.269 110 E C -1.083 175.580 176.600 0.105 0.000 0.877 110 E CA -0.564 55.939 56.400 0.172 0.000 0.755 110 E CB 1.943 31.751 29.700 0.180 0.000 1.192 110 E HN 0.737 nan 8.360 nan 0.000 0.422 111 T N 4.036 118.649 114.554 0.098 0.000 2.752 111 T HA 0.167 4.517 4.350 0.000 0.000 0.295 111 T C -0.189 174.566 174.700 0.092 0.000 0.923 111 T CA -0.329 61.814 62.100 0.071 0.000 1.112 111 T CB 0.335 69.238 68.868 0.059 0.000 0.884 111 T HN 0.346 nan 8.240 nan 0.000 0.525 112 Q N 2.319 122.158 119.800 0.066 0.000 2.312 112 Q HA 0.119 4.459 4.340 0.000 0.000 0.236 112 Q C 1.463 177.488 176.000 0.041 0.000 0.965 112 Q CA -0.868 54.993 55.803 0.097 0.000 0.894 112 Q CB 0.952 29.706 28.738 0.027 0.000 1.225 112 Q HN 0.872 nan 8.270 nan 0.000 0.478 113 W N 2.812 124.142 121.300 0.050 0.000 2.305 113 W HA -0.237 4.423 4.660 0.000 0.000 0.308 113 W C 0.750 177.267 176.519 -0.003 0.000 1.226 113 W CA 1.845 59.203 57.345 0.022 0.000 1.253 113 W CB -0.898 28.573 29.460 0.017 0.000 1.146 113 W HN 0.758 nan 8.180 nan 0.000 0.507 114 D N 0.160 119.845 120.400 -1.193 0.000 2.384 114 D HA 0.010 4.650 4.640 0.000 0.000 0.222 114 D C 1.886 177.922 176.300 -0.440 0.000 0.976 114 D CA 1.820 55.180 54.000 -1.067 0.000 0.915 114 D CB -0.951 39.082 40.800 -1.279 0.000 0.896 114 D HN 0.433 nan 8.370 nan 0.000 0.523 115 G N -0.281 108.361 108.800 -0.264 0.000 2.175 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 115 G C 0.310 175.145 174.900 -0.107 0.000 0.982 115 G CA 0.466 45.486 45.100 -0.135 0.000 0.641 115 G HN 0.874 nan 8.290 nan 0.000 0.527 116 S N -0.333 115.287 115.700 -0.132 0.000 2.690 116 S HA 0.787 5.257 4.470 0.000 0.000 0.291 116 S C -0.152 174.429 174.600 -0.032 0.000 1.138 116 S CA -0.752 57.401 58.200 -0.077 0.000 1.013 116 S CB 2.484 65.632 63.200 -0.087 0.000 1.053 116 S HN 0.191 nan 8.310 nan 0.000 0.539 117 E N 0.066 120.261 120.200 -0.008 0.000 2.318 117 E HA 0.435 4.785 4.350 0.000 0.000 0.265 117 E C -0.967 175.649 176.600 0.026 0.000 1.069 117 E CA -0.641 55.766 56.400 0.013 0.000 0.893 117 E CB 1.287 30.991 29.700 0.007 0.000 1.076 117 E HN 0.569 nan 8.360 nan 0.000 0.414 118 L N 4.201 125.441 121.223 0.027 0.000 2.401 118 L HA 0.344 4.684 4.340 0.000 0.000 0.263 118 L C -2.547 174.284 176.870 -0.065 0.000 1.004 118 L CA -2.043 52.817 54.840 0.034 0.000 0.881 118 L CB 1.354 43.462 42.059 0.081 0.000 1.219 118 L HN 0.171 nan 8.230 nan 0.000 0.441 119 P HA 0.122 nan 4.420 nan 0.000 0.267 119 P C -0.890 176.182 177.300 -0.381 0.000 1.200 119 P CA 0.021 62.968 63.100 -0.256 0.000 0.772 119 P CB 0.985 32.585 31.700 -0.166 0.000 0.855 120 I N 3.048 123.181 120.570 -0.727 0.000 2.433 120 I HA 0.361 4.531 4.170 0.000 0.000 0.292 120 I C 0.014 175.644 176.117 -0.813 0.000 1.001 120 I CA -0.996 59.894 61.300 -0.683 0.000 1.119 120 I CB 0.795 38.249 38.000 -0.910 0.000 1.289 120 I HN 0.310 nan 8.210 nan 0.000 0.438 121 Y N 1.853 121.735 120.300 -0.698 0.000 2.562 121 Y HA 0.394 4.944 4.550 0.000 0.000 0.343 121 Y C 0.176 175.887 175.900 -0.316 0.000 1.025 121 Y CA -1.488 56.239 58.100 -0.621 0.000 1.082 121 Y CB 0.884 38.604 38.460 -1.234 0.000 1.264 121 Y HN 0.483 nan 8.280 nan 0.000 0.478 122 D N 0.592 121.012 120.400 0.034 0.000 2.348 122 D HA 0.349 4.989 4.640 0.000 0.000 0.253 122 D C 0.464 176.896 176.300 0.220 0.000 1.161 122 D CA -0.031 54.016 54.000 0.079 0.000 0.876 122 D CB 1.411 42.272 40.800 0.102 0.000 1.160 122 D HN 0.680 nan 8.370 nan 0.000 0.459 123 A N 4.232 127.152 122.820 0.167 0.000 2.258 123 A HA -0.044 4.276 4.320 0.000 0.000 0.206 123 A C 1.902 179.574 177.584 0.148 0.000 1.222 123 A CA 0.445 52.619 52.037 0.228 0.000 0.822 123 A CB -0.478 18.574 19.000 0.087 0.000 0.804 123 A HN 0.601 nan 8.150 nan 0.000 0.483 124 K N 1.083 121.585 120.400 0.172 0.000 2.077 124 K HA -0.165 4.155 4.320 0.000 0.000 0.213 124 K C -0.992 175.703 176.600 0.158 0.000 1.051 124 K CA 2.433 58.829 56.287 0.182 0.000 0.929 124 K CB -1.184 31.433 32.500 0.193 0.000 0.715 124 K HN 0.365 nan 8.250 nan 0.000 0.451 125 P HA -0.173 nan 4.420 nan 0.000 0.213 125 P C 1.103 178.416 177.300 0.022 0.000 1.170 125 P CA 1.101 64.255 63.100 0.091 0.000 0.902 125 P CB 0.005 31.756 31.700 0.086 0.000 0.789 126 L N -0.656 120.542 121.223 -0.041 0.000 2.079 126 L HA -0.205 4.135 4.340 0.000 0.000 0.210 126 L C 2.456 179.271 176.870 -0.092 0.000 1.081 126 L CA 1.800 56.578 54.840 -0.102 0.000 0.752 126 L CB -1.899 40.061 42.059 -0.164 0.000 0.896 126 L HN 0.090 nan 8.230 nan 0.000 0.433 127 Q N -0.907 118.848 119.800 -0.075 0.000 2.016 127 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 127 Q C 1.886 177.874 176.000 -0.019 0.000 0.978 127 Q CA 1.493 57.198 55.803 -0.164 0.000 0.833 127 Q CB -0.222 28.328 28.738 -0.313 0.000 0.895 127 Q HN 0.532 nan 8.270 nan 0.000 0.427 128 D N 0.718 121.202 120.400 0.140 0.000 2.123 128 D HA -0.160 4.480 4.640 0.000 0.000 0.196 128 D C 1.872 178.234 176.300 0.103 0.000 0.992 128 D CA 1.278 55.396 54.000 0.197 0.000 0.833 128 D CB -0.090 40.812 40.800 0.171 0.000 0.954 128 D HN 0.247 nan 8.370 nan 0.000 0.455 129 A N 1.557 124.402 122.820 0.042 0.000 1.859 129 A HA -0.217 4.103 4.320 0.000 0.000 0.217 129 A C 2.203 179.775 177.584 -0.020 0.000 1.198 129 A CA 1.412 53.457 52.037 0.013 0.000 0.629 129 A CB -0.958 18.013 19.000 -0.049 0.000 0.830 129 A HN 0.251 nan 8.150 nan 0.000 0.446 130 L N 0.252 121.403 121.223 -0.119 0.000 2.081 130 L HA -0.155 4.186 4.340 0.000 0.000 0.212 130 L C 2.396 179.179 176.870 -0.144 0.000 1.080 130 L CA 2.172 56.855 54.840 -0.262 0.000 0.754 130 L CB -0.759 41.076 42.059 -0.373 0.000 0.893 130 L HN 0.195 nan 8.230 nan 0.000 0.433 131 V N -0.251 119.663 119.914 -0.001 0.000 2.332 131 V HA -0.255 3.865 4.120 0.000 0.000 0.248 131 V C 2.640 178.824 176.094 0.150 0.000 1.055 131 V CA 1.854 64.216 62.300 0.102 0.000 1.038 131 V CB -0.816 31.105 31.823 0.163 0.000 0.651 131 V HN 0.454 nan 8.190 nan 0.000 0.450 132 E N -0.602 119.704 120.200 0.176 0.000 2.085 132 E HA -0.245 4.105 4.350 0.000 0.000 0.194 132 E C 2.061 178.901 176.600 0.401 0.000 0.994 132 E CA 1.785 58.348 56.400 0.271 0.000 0.801 132 E CB -0.373 29.531 29.700 0.341 0.000 0.743 132 E HN 0.758 nan 8.360 nan 0.000 0.453 133 Y N 0.322 120.757 120.300 0.225 0.000 2.109 133 Y HA -0.153 4.398 4.550 0.000 0.000 0.285 133 Y C 2.246 178.444 175.900 0.497 0.000 1.131 133 Y CA 1.638 59.918 58.100 0.300 0.000 1.121 133 Y CB -0.500 37.947 38.460 -0.022 0.000 0.987 133 Y HN -0.037 nan 8.280 nan 0.000 0.495 134 F N -0.206 119.915 119.950 0.286 0.000 2.206 134 F HA 0.106 4.633 4.527 0.000 0.000 0.298 134 F C 1.596 177.446 175.800 0.084 0.000 1.090 134 F CA 0.393 58.513 58.000 0.200 0.000 1.323 134 F CB -0.495 38.630 39.000 0.209 0.000 1.028 134 F HN 0.299 nan 8.300 nan 0.000 0.492 135 G N 0.427 109.378 108.800 0.251 0.000 2.610 135 G HA2 -0.099 3.861 3.960 0.000 0.000 0.304 135 G HA3 -0.099 3.861 3.960 0.000 0.000 0.304 135 G C -0.530 174.412 174.900 0.070 0.000 1.309 135 G CA -0.520 44.622 45.100 0.069 0.000 0.906 135 G HN 0.398 nan 8.290 nan 0.000 0.521 136 T N -3.188 111.361 114.554 -0.010 0.000 2.905 136 T HA 0.721 5.071 4.350 0.000 0.000 0.283 136 T C 1.051 175.698 174.700 -0.090 0.000 1.031 136 T CA 0.609 62.697 62.100 -0.019 0.000 1.002 136 T CB 2.084 70.944 68.868 -0.014 0.000 1.200 136 T HN 0.741 nan 8.240 nan 0.000 0.560 137 E N -0.116 120.031 120.200 -0.087 0.000 2.118 137 E HA -0.197 4.153 4.350 0.000 0.000 0.195 137 E C 1.737 178.267 176.600 -0.118 0.000 0.992 137 E CA 1.632 57.957 56.400 -0.126 0.000 0.804 137 E CB -0.023 29.625 29.700 -0.086 0.000 0.741 137 E HN 0.624 nan 8.360 nan 0.000 0.458 138 Q N 0.493 120.243 119.800 -0.083 0.000 2.036 138 Q HA 0.005 4.345 4.340 0.000 0.000 0.195 138 Q C 0.437 176.390 176.000 -0.078 0.000 0.971 138 Q CA 0.998 56.759 55.803 -0.071 0.000 0.826 138 Q CB 0.154 28.862 28.738 -0.050 0.000 0.896 138 Q HN 0.028 nan 8.270 nan 0.000 0.449 139 D N 1.027 121.381 120.400 -0.078 0.000 2.564 139 D HA 0.095 4.735 4.640 0.000 0.000 0.226 139 D C -0.758 175.471 176.300 -0.119 0.000 1.149 139 D CA -0.123 53.820 54.000 -0.094 0.000 0.994 139 D CB 0.099 40.847 40.800 -0.086 0.000 1.029 139 D HN 0.080 nan 8.370 nan 0.000 0.517 140 R N 1.641 122.064 120.500 -0.129 0.000 2.543 140 R HA 0.344 4.684 4.340 0.000 0.000 0.277 140 R C 0.988 177.220 176.300 -0.113 0.000 1.074 140 R CA 0.124 56.142 56.100 -0.136 0.000 1.076 140 R CB 1.580 31.751 30.300 -0.215 0.000 0.993 140 R HN 0.325 nan 8.270 nan 0.000 0.459 141 R N 0.411 120.873 120.500 -0.062 0.000 2.596 141 R HA 0.242 4.582 4.340 0.000 0.000 0.106 141 R C 0.122 176.238 176.300 -0.307 0.000 1.264 141 R CA -0.747 55.177 56.100 -0.293 0.000 1.064 141 R CB 0.189 30.252 30.300 -0.395 0.000 0.912 141 R HN 0.512 nan 8.270 nan 0.000 0.396 142 H N 2.035 121.126 119.070 0.035 0.000 2.557 142 H HA 0.131 4.687 4.556 0.000 0.000 0.236 142 H C -0.719 174.574 175.328 -0.059 0.000 1.676 142 H CA -0.284 55.722 56.048 -0.070 0.000 1.197 142 H CB -0.724 28.827 29.762 -0.353 0.000 1.604 142 H HN 0.286 nan 8.280 nan 0.000 0.509 143 Y N -0.376 119.827 120.300 -0.161 0.000 2.281 143 Y HA 0.491 5.041 4.550 0.000 0.000 0.337 143 Y C -2.427 173.276 175.900 -0.328 0.000 1.304 143 Y CA -3.379 54.473 58.100 -0.414 0.000 1.465 143 Y CB -0.608 37.706 38.460 -0.243 0.000 1.350 143 Y HN -0.036 nan 8.280 nan 0.000 0.575 144 P HA 0.238 nan 4.420 nan 0.000 0.271 144 P C -0.846 176.309 177.300 -0.242 0.000 1.216 144 P CA 0.001 62.950 63.100 -0.252 0.000 0.776 144 P CB 0.597 32.204 31.700 -0.156 0.000 0.881 145 A N 5.181 127.880 122.820 -0.201 0.000 2.565 145 A HA 0.180 4.500 4.320 0.000 0.000 0.237 145 A C -1.948 175.605 177.584 -0.052 0.000 1.053 145 A CA -0.716 51.227 52.037 -0.157 0.000 0.755 145 A CB -1.232 17.719 19.000 -0.081 0.000 0.980 145 A HN 0.420 nan 8.150 nan 0.000 0.506 146 P HA 0.250 nan 4.420 nan 0.000 0.260 146 P C 0.906 178.210 177.300 0.007 0.000 1.207 146 P CA 1.961 65.083 63.100 0.037 0.000 0.780 146 P CB 0.344 32.079 31.700 0.058 0.000 0.789 147 G N 2.146 110.934 108.800 -0.021 0.000 2.141 147 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 147 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 147 G C 0.414 175.287 174.900 -0.044 0.000 0.984 147 G CA 0.124 45.194 45.100 -0.051 0.000 0.660 147 G HN 0.664 nan 8.290 nan 0.000 0.525 148 S N -0.659 115.032 115.700 -0.015 0.000 2.617 148 S HA 0.711 5.181 4.470 0.000 0.000 0.259 148 S C -0.189 174.424 174.600 0.022 0.000 1.301 148 S CA -0.354 57.893 58.200 0.079 0.000 0.984 148 S CB 1.079 64.309 63.200 0.050 0.000 0.954 148 S HN 0.474 nan 8.310 nan 0.000 0.572 149 F N 0.870 120.824 119.950 0.007 0.000 2.311 149 F HA 0.452 4.979 4.527 0.000 0.000 0.371 149 F C -0.309 175.504 175.800 0.021 0.000 1.083 149 F CA -1.010 56.996 58.000 0.011 0.000 1.113 149 F CB 0.893 39.897 39.000 0.007 0.000 1.349 149 F HN 0.333 nan 8.300 nan 0.000 0.470 150 I N 4.398 125.043 120.570 0.125 0.000 2.304 150 I HA 0.191 4.361 4.170 0.000 0.000 0.291 150 I C 0.054 176.246 176.117 0.126 0.000 1.018 150 I CA -0.663 60.711 61.300 0.124 0.000 1.260 150 I CB 1.187 39.241 38.000 0.090 0.000 1.390 150 I HN 0.137 nan 8.210 nan 0.000 0.475 151 V N 7.486 127.482 119.914 0.137 0.000 2.614 151 V HA 0.293 4.413 4.120 0.000 0.000 0.291 151 V C -0.237 175.956 176.094 0.165 0.000 1.049 151 V CA 0.190 62.548 62.300 0.098 0.000 1.038 151 V CB 1.045 32.877 31.823 0.014 0.000 0.980 151 V HN 0.932 nan 8.190 nan 0.000 0.481 152 C N 5.626 124.997 119.300 0.118 0.000 2.609 152 C HA 0.764 5.224 4.460 0.000 0.000 0.313 152 C C 0.413 175.451 174.990 0.080 0.000 1.175 152 C CA -0.927 58.179 59.018 0.147 0.000 1.434 152 C CB 0.962 28.738 27.740 0.058 0.000 2.005 152 C HN 1.089 nan 8.230 nan 0.000 0.471 153 A N 4.441 127.326 122.820 0.108 0.000 2.343 153 A HA 0.649 4.969 4.320 0.000 0.000 0.305 153 A C 0.071 177.581 177.584 -0.125 0.000 1.308 153 A CA -0.013 52.013 52.037 -0.018 0.000 0.949 153 A CB -0.089 18.875 19.000 -0.059 0.000 1.148 153 A HN 0.982 nan 8.150 nan 0.000 0.545 154 N N 1.908 120.556 118.700 -0.087 0.000 2.853 154 N HA 0.644 5.384 4.740 0.000 0.000 0.258 154 N C -1.238 174.225 175.510 -0.078 0.000 1.444 154 N CA -0.738 52.254 53.050 -0.096 0.000 0.837 154 N CB 1.484 39.930 38.487 -0.069 0.000 1.489 154 N HN 0.433 nan 8.380 nan 0.000 0.529 155 K N -1.564 118.788 120.400 -0.080 0.000 2.615 155 K HA 0.677 4.997 4.320 0.000 0.000 0.291 155 K C -1.174 175.378 176.600 -0.080 0.000 1.017 155 K CA -0.780 55.462 56.287 -0.074 0.000 0.882 155 K CB 2.381 34.832 32.500 -0.081 0.000 1.522 155 K HN 0.853 nan 8.250 nan 0.000 0.412 156 G N -0.248 108.503 108.800 -0.081 0.000 2.619 156 G HA2 0.659 4.619 3.960 0.000 0.000 0.305 156 G HA3 0.659 4.619 3.960 0.000 0.000 0.305 156 G C -1.955 172.887 174.900 -0.098 0.000 1.330 156 G CA -0.423 44.625 45.100 -0.086 0.000 0.789 156 G HN 0.460 nan 8.290 nan 0.000 0.487 157 V N -0.900 118.960 119.914 -0.090 0.000 3.023 157 V HA 0.800 4.921 4.120 0.000 0.000 0.294 157 V C -1.327 174.737 176.094 -0.049 0.000 1.324 157 V CA -0.248 62.000 62.300 -0.086 0.000 0.979 157 V CB 2.048 33.782 31.823 -0.149 0.000 1.093 157 V HN 1.152 nan 8.190 nan 0.000 0.434 158 T N 5.103 119.638 114.554 -0.031 0.000 2.881 158 T HA 0.931 5.281 4.350 0.000 0.000 0.290 158 T C -0.511 174.186 174.700 -0.004 0.000 1.000 158 T CA 0.114 62.207 62.100 -0.011 0.000 0.978 158 T CB 1.552 70.414 68.868 -0.010 0.000 0.997 158 T HN 1.476 nan 8.240 nan 0.000 0.443 159 A N 2.134 124.959 122.820 0.009 0.000 2.556 159 A HA 0.818 5.138 4.320 0.000 0.000 0.294 159 A C -1.133 176.455 177.584 0.006 0.000 1.091 159 A CA -0.854 51.188 52.037 0.007 0.000 0.704 159 A CB 1.658 20.670 19.000 0.019 0.000 1.300 159 A HN 0.782 nan 8.150 nan 0.000 0.406 160 E N 0.760 120.953 120.200 -0.011 0.000 2.179 160 E HA 0.480 4.830 4.350 0.000 0.000 0.275 160 E C -0.740 175.836 176.600 -0.040 0.000 0.945 160 E CA -0.761 55.630 56.400 -0.015 0.000 0.792 160 E CB 0.968 30.658 29.700 -0.018 0.000 1.125 160 E HN 0.490 nan 8.360 nan 0.000 0.397 161 R N 5.784 126.273 120.500 -0.019 0.000 2.310 161 R HA 0.376 4.716 4.340 0.000 0.000 0.316 161 R C -2.747 173.553 176.300 -0.000 0.000 1.004 161 R CA -2.131 53.951 56.100 -0.031 0.000 0.900 161 R CB 1.025 31.349 30.300 0.041 0.000 1.152 161 R HN 0.442 nan 8.270 nan 0.000 0.513 162 P HA 0.156 nan 4.420 nan 0.000 0.286 162 P C -0.834 176.485 177.300 0.031 0.000 1.293 162 P CA -0.356 62.747 63.100 0.004 0.000 0.770 162 P CB 0.629 32.322 31.700 -0.011 0.000 1.206 163 K N 1.524 121.941 120.400 0.028 0.000 2.083 163 K HA 0.092 4.412 4.320 0.000 0.000 0.246 163 K C 0.107 176.732 176.600 0.042 0.000 1.160 163 K CA 0.322 56.631 56.287 0.036 0.000 1.060 163 K CB -1.022 31.492 32.500 0.025 0.000 1.417 163 K HN 0.384 nan 8.250 nan 0.000 0.329 164 N N 0.122 118.862 118.700 0.066 0.000 1.961 164 N HA -0.292 4.449 4.740 0.000 0.000 0.215 164 N C -0.409 175.145 175.510 0.073 0.000 0.579 164 N CA 1.649 54.745 53.050 0.076 0.000 4.210 164 N CB -1.165 37.351 38.487 0.047 0.000 0.734 164 N HN 0.646 nan 8.380 nan 0.000 0.239 165 D N 0.626 121.051 120.400 0.041 0.000 7.547 165 D HA -0.161 4.479 4.640 0.000 0.000 0.125 165 D C 1.058 177.373 176.300 0.026 0.000 1.148 165 D CA 1.030 55.045 54.000 0.025 0.000 0.811 165 D CB -0.073 40.733 40.800 0.010 0.000 1.599 165 D HN 0.557 nan 8.370 nan 0.000 0.920 166 A N 4.201 127.035 122.820 0.024 0.000 1.933 166 A HA -0.183 4.137 4.320 0.000 0.000 0.218 166 A C 1.222 178.807 177.584 0.002 0.000 1.175 166 A CA 1.433 53.483 52.037 0.022 0.000 0.628 166 A CB -0.138 18.871 19.000 0.015 0.000 0.814 166 A HN 0.674 nan 8.150 nan 0.000 0.444 167 D N -0.542 119.855 120.400 -0.006 0.000 2.367 167 D HA 0.249 4.889 4.640 0.000 0.000 0.255 167 D C 0.260 176.541 176.300 -0.031 0.000 1.300 167 D CA 0.154 54.144 54.000 -0.017 0.000 0.959 167 D CB -0.086 40.706 40.800 -0.013 0.000 1.064 167 D HN 0.271 nan 8.370 nan 0.000 0.509 168 M N 3.468 123.038 119.600 -0.050 0.000 3.007 168 M HA 0.120 4.600 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 -0.522 54.727 55.300 -0.086 0.000 1.040 168 M CB -0.322 32.189 32.600 -0.148 0.000 1.254 168 M HN 0.283 nan 8.290 nan 0.000 0.517 169 K N 0.213 120.582 120.400 -0.052 0.000 2.498 169 K HA -0.251 4.070 4.320 0.000 0.000 0.168 169 K C -1.741 174.831 176.600 -0.047 0.000 1.439 169 K CA 1.671 57.932 56.287 -0.043 0.000 0.793 169 K CB -1.572 30.906 32.500 -0.037 0.000 0.600 169 K HN 0.250 nan 8.250 nan 0.000 0.992 170 P HA 0.098 nan 4.420 nan 0.000 0.209 170 P C 0.459 177.736 177.300 -0.038 0.000 1.158 170 P CA 1.483 64.562 63.100 -0.035 0.000 0.899 170 P CB 0.151 31.837 31.700 -0.022 0.000 0.756 171 G N 1.490 110.272 108.800 -0.030 0.000 3.401 171 G HA2 0.203 4.163 3.960 0.000 0.000 0.251 171 G HA3 0.203 4.163 3.960 0.000 0.000 0.251 171 G C 0.066 174.943 174.900 -0.038 0.000 0.960 171 G CA -0.150 44.935 45.100 -0.025 0.000 1.900 171 G HN 0.313 nan 8.290 nan 0.000 0.645 172 Q N -0.691 119.069 119.800 -0.067 0.000 2.458 172 Q HA 0.791 5.131 4.340 0.000 0.000 0.282 172 Q C -0.139 175.766 176.000 -0.157 0.000 1.106 172 Q CA -0.961 54.782 55.803 -0.100 0.000 0.814 172 Q CB 2.811 31.480 28.738 -0.117 0.000 1.425 172 Q HN 0.386 nan 8.270 nan 0.000 0.437 173 G N -0.563 108.108 108.800 -0.215 0.000 2.488 173 G HA2 0.297 4.257 3.960 0.000 0.000 0.301 173 G HA3 0.297 4.257 3.960 0.000 0.000 0.301 173 G C -1.424 173.269 174.900 -0.345 0.000 1.339 173 G CA -0.465 44.444 45.100 -0.319 0.000 0.803 173 G HN 0.542 nan 8.290 nan 0.000 0.482 174 Y N 0.005 120.334 120.300 0.049 0.000 2.497 174 Y HA 0.480 5.030 4.550 0.000 0.000 0.265 174 Y C 1.623 177.632 175.900 0.182 0.000 1.111 174 Y CA 0.381 58.535 58.100 0.089 0.000 1.288 174 Y CB 0.942 39.435 38.460 0.055 0.000 1.082 174 Y HN 0.794 nan 8.280 nan 0.000 0.536 175 G N -0.907 108.123 108.800 0.384 0.000 2.660 175 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 175 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 175 G C -2.094 173.052 174.900 0.410 0.000 1.432 175 G CA -0.617 44.728 45.100 0.409 0.000 0.807 175 G HN -0.164 nan 8.290 nan 0.000 0.485 176 V N 0.938 121.078 119.914 0.376 0.000 2.971 176 V HA 0.948 5.068 4.120 0.000 0.000 0.309 176 V C -1.577 174.752 176.094 0.392 0.000 1.130 176 V CA -0.705 61.791 62.300 0.327 0.000 0.964 176 V CB 2.037 33.954 31.823 0.156 0.000 1.029 176 V HN 1.063 nan 8.190 nan 0.000 0.427 177 W N 3.742 125.146 121.300 0.174 0.000 3.083 177 W HA 0.868 5.528 4.660 0.000 0.000 0.333 177 W C -1.272 175.328 176.519 0.135 0.000 1.217 177 W CA -0.613 56.828 57.345 0.161 0.000 1.170 177 W CB 1.054 30.576 29.460 0.102 0.000 1.437 177 W HN 0.766 nan 8.180 nan 0.000 0.557 178 S N 0.897 116.723 115.700 0.210 0.000 2.546 178 S HA 0.902 5.372 4.470 0.000 0.000 0.274 178 S C -1.115 173.702 174.600 0.362 0.000 1.121 178 S CA -0.688 57.533 58.200 0.034 0.000 0.887 178 S CB 1.964 65.158 63.200 -0.010 0.000 1.094 178 S HN 1.273 nan 8.310 nan 0.000 0.474 179 A N 1.510 124.493 122.820 0.272 0.000 2.498 179 A HA 0.908 5.228 4.320 0.000 0.000 0.298 179 A C -1.218 176.403 177.584 0.063 0.000 1.075 179 A CA -0.838 51.383 52.037 0.308 0.000 0.714 179 A CB 1.373 20.754 19.000 0.635 0.000 1.299 179 A HN 1.280 nan 8.150 nan 0.000 0.407 180 I N 0.294 120.832 120.570 -0.054 0.000 2.722 180 I HA 0.751 4.921 4.170 0.000 0.000 0.295 180 I C -0.722 175.348 176.117 -0.079 0.000 1.161 180 I CA -0.639 60.623 61.300 -0.064 0.000 1.032 180 I CB 2.033 39.978 38.000 -0.091 0.000 1.244 180 I HN 1.022 nan 8.210 nan 0.000 0.421 181 A N 6.781 129.584 122.820 -0.028 0.000 2.422 181 A HA 0.791 5.111 4.320 0.000 0.000 0.302 181 A C -1.781 175.748 177.584 -0.093 0.000 1.041 181 A CA -0.450 51.546 52.037 -0.069 0.000 0.708 181 A CB 1.619 20.559 19.000 -0.099 0.000 1.257 181 A HN 0.602 nan 8.150 nan 0.000 0.414 182 I N 1.500 121.930 120.570 -0.233 0.000 2.418 182 I HA 0.612 4.782 4.170 0.000 0.000 0.287 182 I C -0.684 175.023 176.117 -0.684 0.000 1.008 182 I CA -0.234 60.706 61.300 -0.600 0.000 1.104 182 I CB 1.871 39.416 38.000 -0.757 0.000 1.264 182 I HN 0.394 nan 8.210 nan 0.000 0.438 183 S N 7.486 122.710 115.700 -0.793 0.000 2.498 183 S HA 0.606 5.077 4.470 0.000 0.000 0.317 183 S C -0.776 173.516 174.600 -0.513 0.000 1.090 183 S CA -0.330 57.449 58.200 -0.701 0.000 1.089 183 S CB 0.489 62.994 63.200 -1.158 0.000 0.997 183 S HN 0.359 nan 8.310 nan 0.000 0.470 184 F N 2.087 122.076 119.950 0.065 0.000 2.394 184 F HA 0.590 5.117 4.527 0.000 0.000 0.340 184 F C 0.900 176.956 175.800 0.427 0.000 1.105 184 F CA -0.793 57.308 58.000 0.169 0.000 1.124 184 F CB 0.637 39.658 39.000 0.036 0.000 1.145 184 F HN 0.624 nan 8.300 nan 0.000 0.505 185 A N 3.664 126.780 122.820 0.494 0.000 2.351 185 A HA 0.289 4.609 4.320 0.000 0.000 0.257 185 A C 1.216 178.888 177.584 0.146 0.000 1.087 185 A CA -0.511 51.627 52.037 0.170 0.000 0.798 185 A CB 0.467 19.485 19.000 0.029 0.000 1.033 185 A HN 0.962 nan 8.150 nan 0.000 0.488 186 K N -0.052 120.377 120.400 0.048 0.000 2.057 186 K HA -0.105 4.215 4.320 0.000 0.000 0.206 186 K C -0.148 176.476 176.600 0.041 0.000 1.050 186 K CA 1.689 58.008 56.287 0.054 0.000 0.935 186 K CB 0.071 32.578 32.500 0.013 0.000 0.715 186 K HN 0.760 nan 8.250 nan 0.000 0.439 187 D N -0.115 120.297 120.400 0.019 0.000 2.462 187 D HA 0.158 4.798 4.640 0.000 0.000 0.249 187 D C -2.293 174.025 176.300 0.030 0.000 1.117 187 D CA -2.557 51.456 54.000 0.021 0.000 0.900 187 D CB 1.387 42.193 40.800 0.010 0.000 1.039 187 D HN -0.203 nan 8.370 nan 0.000 0.516 188 P HA -0.100 nan 4.420 nan 0.000 0.226 188 P C 1.136 178.460 177.300 0.041 0.000 1.146 188 P CA 1.084 64.222 63.100 0.063 0.000 0.773 188 P CB 0.152 31.896 31.700 0.074 0.000 0.772 189 T N -4.813 109.757 114.554 0.027 0.000 3.088 189 T HA 0.117 4.467 4.350 0.000 0.000 0.259 189 T C 1.432 176.139 174.700 0.012 0.000 1.122 189 T CA 0.716 62.827 62.100 0.018 0.000 1.095 189 T CB -0.171 68.704 68.868 0.013 0.000 0.930 189 T HN 0.124 nan 8.240 nan 0.000 0.508 190 K N 0.308 120.715 120.400 0.011 0.000 2.353 190 K HA 0.205 4.525 4.320 0.000 0.000 0.206 190 K C -0.325 176.271 176.600 -0.005 0.000 1.191 190 K CA 0.032 56.320 56.287 0.003 0.000 0.897 190 K CB 0.528 33.034 32.500 0.010 0.000 1.283 190 K HN 0.288 nan 8.250 nan 0.000 0.477 191 D N 1.446 121.844 120.400 -0.002 0.000 2.177 191 D HA 0.094 4.734 4.640 0.000 0.000 0.247 191 D C -0.585 175.738 176.300 0.038 0.000 1.063 191 D CA -0.030 53.965 54.000 -0.009 0.000 0.867 191 D CB 1.970 42.734 40.800 -0.061 0.000 1.168 191 D HN -0.089 nan 8.370 nan 0.000 0.445 192 S N 0.887 116.621 115.700 0.057 0.000 2.610 192 S HA 0.301 4.771 4.470 0.000 0.000 0.273 192 S C 0.128 174.883 174.600 0.259 0.000 1.274 192 S CA -0.558 57.718 58.200 0.127 0.000 1.023 192 S CB 0.678 63.928 63.200 0.084 0.000 0.962 192 S HN 0.293 nan 8.310 nan 0.000 0.523 193 S N 3.341 119.184 115.700 0.238 0.000 2.592 193 S HA 0.386 4.856 4.470 0.000 0.000 0.271 193 S C -0.131 174.551 174.600 0.137 0.000 1.326 193 S CA -0.438 57.890 58.200 0.213 0.000 1.024 193 S CB 0.554 63.785 63.200 0.053 0.000 0.921 193 S HN 0.788 nan 8.310 nan 0.000 0.527 194 M N 2.856 122.426 119.600 -0.051 0.000 2.464 194 M HA 0.569 5.049 4.480 0.000 0.000 0.308 194 M C -1.987 174.025 176.300 -0.480 0.000 1.127 194 M CA -0.579 54.618 55.300 -0.171 0.000 0.913 194 M CB 0.950 33.582 32.600 0.054 0.000 1.689 194 M HN 0.480 nan 8.290 nan 0.000 0.445 195 F N 2.949 122.693 119.950 -0.343 0.000 2.397 195 F HA 0.675 5.202 4.527 0.000 0.000 0.331 195 F C -0.372 175.242 175.800 -0.309 0.000 1.090 195 F CA -0.448 57.366 58.000 -0.310 0.000 1.065 195 F CB 1.944 40.795 39.000 -0.248 0.000 1.184 195 F HN 0.251 nan 8.300 nan 0.000 0.499 196 V N 2.859 122.775 119.914 0.003 0.000 2.532 196 V HA 0.321 4.441 4.120 0.000 0.000 0.294 196 V C -0.630 175.451 176.094 -0.022 0.000 1.036 196 V CA -0.935 61.335 62.300 -0.050 0.000 0.876 196 V CB 1.496 33.277 31.823 -0.071 0.000 1.012 196 V HN 0.730 nan 8.190 nan 0.000 0.432 197 E N 2.700 122.879 120.200 -0.035 0.000 2.264 197 E HA 0.797 5.147 4.350 0.000 0.000 0.260 197 E C -1.299 175.295 176.600 -0.010 0.000 0.961 197 E CA -0.831 55.549 56.400 -0.033 0.000 0.834 197 E CB 2.431 32.083 29.700 -0.081 0.000 1.230 197 E HN 0.641 nan 8.360 nan 0.000 0.412 198 D N -0.951 119.445 120.400 -0.006 0.000 2.653 198 D HA 0.652 5.292 4.640 0.000 0.000 0.258 198 D C -1.983 174.176 176.300 -0.235 0.000 1.252 198 D CA -0.342 53.637 54.000 -0.035 0.000 0.777 198 D CB 1.921 42.801 40.800 0.134 0.000 1.339 198 D HN 0.536 nan 8.370 nan 0.000 0.422 199 A N -0.154 122.346 122.820 -0.534 0.000 2.601 199 A HA 0.918 5.238 4.320 0.000 0.000 0.291 199 A C -0.580 176.294 177.584 -1.183 0.000 1.075 199 A CA 0.037 51.474 52.037 -1.001 0.000 0.671 199 A CB 1.500 20.208 19.000 -0.486 0.000 1.277 199 A HN 1.039 nan 8.150 nan 0.000 0.417 200 G N -1.351 106.565 108.800 -1.474 0.000 2.451 200 G HA2 0.626 4.586 3.960 0.000 0.000 0.292 200 G HA3 0.626 4.586 3.960 0.000 0.000 0.292 200 G C -1.673 173.103 174.900 -0.206 0.000 1.427 200 G CA 0.055 44.816 45.100 -0.566 0.000 0.792 200 G HN 1.378 nan 8.290 nan 0.000 0.498 201 V N 0.452 120.518 119.914 0.253 0.000 2.612 201 V HA 0.626 4.747 4.120 0.000 0.000 0.301 201 V C -0.373 176.083 176.094 0.603 0.000 1.046 201 V CA -0.637 61.865 62.300 0.335 0.000 0.946 201 V CB 1.974 33.898 31.823 0.167 0.000 1.003 201 V HN 0.706 nan 8.190 nan 0.000 0.459 202 W N 2.433 123.900 121.300 0.278 0.000 2.551 202 W HA 0.404 5.064 4.660 0.000 0.000 0.330 202 W C 0.378 176.969 176.519 0.121 0.000 1.063 202 W CA -0.768 56.700 57.345 0.206 0.000 1.222 202 W CB 2.115 31.704 29.460 0.215 0.000 1.349 202 W HN 0.639 nan 8.180 nan 0.000 0.536 203 E N 1.718 121.439 120.200 -0.798 0.000 2.389 203 E HA -0.008 4.342 4.350 0.000 0.000 0.199 203 E C 0.859 177.203 176.600 -0.427 0.000 0.978 203 E CA 0.529 56.571 56.400 -0.597 0.000 0.912 203 E CB 0.619 30.023 29.700 -0.494 0.000 0.907 203 E HN 0.359 nan 8.360 nan 0.000 0.494 204 T N 0.082 114.062 114.554 -0.958 0.000 2.794 204 T HA 0.277 4.627 4.350 0.000 0.000 0.280 204 T C -2.057 172.551 174.700 -0.153 0.000 0.987 204 T CA -2.252 59.623 62.100 -0.374 0.000 0.993 204 T CB 2.450 71.127 68.868 -0.318 0.000 0.939 204 T HN -0.249 nan 8.240 nan 0.000 0.449 205 P HA -0.067 nan 4.420 nan 0.000 0.236 205 P C 0.268 177.555 177.300 -0.023 0.000 1.172 205 P CA 0.222 63.149 63.100 -0.289 0.000 0.759 205 P CB 0.046 31.332 31.700 -0.690 0.000 0.843 206 N N 1.536 120.258 118.700 0.035 0.000 2.549 206 N HA -0.043 4.697 4.740 0.000 0.000 0.267 206 N C 1.198 176.820 175.510 0.187 0.000 1.182 206 N CA 0.142 53.244 53.050 0.087 0.000 1.019 206 N CB 0.082 38.608 38.487 0.063 0.000 1.380 206 N HN 0.222 nan 8.380 nan 0.000 0.505 207 E N 2.455 122.727 120.200 0.120 0.000 2.070 207 E HA -0.294 4.056 4.350 0.000 0.000 0.197 207 E C 0.892 177.442 176.600 -0.083 0.000 1.004 207 E CA 1.816 58.235 56.400 0.031 0.000 0.805 207 E CB -0.067 29.666 29.700 0.054 0.000 0.744 207 E HN 0.630 nan 8.360 nan 0.000 0.451 208 D N -0.158 120.223 120.400 -0.032 0.000 2.149 208 D HA -0.270 4.370 4.640 0.000 0.000 0.194 208 D C 1.928 178.185 176.300 -0.072 0.000 1.001 208 D CA 1.837 55.805 54.000 -0.053 0.000 0.849 208 D CB -0.137 40.653 40.800 -0.016 0.000 0.939 208 D HN 0.251 nan 8.370 nan 0.000 0.449 209 E N 0.170 120.369 120.200 -0.002 0.000 2.007 209 E HA -0.185 4.165 4.350 0.000 0.000 0.194 209 E C 2.058 178.590 176.600 -0.114 0.000 0.999 209 E CA 1.000 57.422 56.400 0.037 0.000 0.811 209 E CB -1.041 28.779 29.700 0.201 0.000 0.762 209 E HN 0.331 nan 8.360 nan 0.000 0.450 210 L N 0.792 121.874 121.223 -0.234 0.000 2.095 210 L HA -0.287 4.053 4.340 0.000 0.000 0.229 210 L C 2.344 178.735 176.870 -0.799 0.000 1.097 210 L CA 2.313 56.546 54.840 -1.012 0.000 0.813 210 L CB -1.117 40.289 42.059 -1.088 0.000 0.907 210 L HN 0.392 nan 8.230 nan 0.000 0.445 211 L N -0.976 119.903 121.223 -0.573 0.000 2.013 211 L HA -0.280 4.060 4.340 0.000 0.000 0.212 211 L C 2.568 179.208 176.870 -0.383 0.000 1.073 211 L CA 2.113 56.664 54.840 -0.482 0.000 0.753 211 L CB -1.014 40.854 42.059 -0.318 0.000 0.890 211 L HN 0.510 nan 8.230 nan 0.000 0.432 212 E N -0.194 119.848 120.200 -0.264 0.000 2.070 212 E HA -0.304 4.046 4.350 0.000 0.000 0.197 212 E C 2.219 178.706 176.600 -0.188 0.000 1.004 212 E CA 1.590 57.886 56.400 -0.173 0.000 0.805 212 E CB -0.277 29.369 29.700 -0.090 0.000 0.744 212 E HN 0.386 nan 8.360 nan 0.000 0.451 213 Y N 0.725 120.765 120.300 -0.434 0.000 2.053 213 Y HA -0.268 4.282 4.550 0.000 0.000 0.277 213 Y C 1.875 177.434 175.900 -0.567 0.000 1.159 213 Y CA 1.643 59.453 58.100 -0.483 0.000 1.125 213 Y CB -0.788 37.214 38.460 -0.763 0.000 0.969 213 Y HN 0.106 nan 8.280 nan 0.000 0.492 214 L N 0.618 121.336 121.223 -0.841 0.000 1.989 214 L HA -0.219 4.121 4.340 0.000 0.000 0.211 214 L C 2.478 178.938 176.870 -0.683 0.000 1.071 214 L CA 2.275 56.432 54.840 -1.138 0.000 0.749 214 L CB -1.535 39.673 42.059 -1.418 0.000 0.890 214 L HN 0.208 nan 8.230 nan 0.000 0.431 215 E N -0.485 119.464 120.200 -0.420 0.000 2.284 215 E HA -0.183 4.167 4.350 0.000 0.000 0.200 215 E C 2.073 178.606 176.600 -0.112 0.000 1.008 215 E CA 1.309 57.612 56.400 -0.161 0.000 0.829 215 E CB -0.457 29.171 29.700 -0.121 0.000 0.744 215 E HN 0.456 nan 8.360 nan 0.000 0.491 216 G N -0.659 108.024 108.800 -0.195 0.000 2.576 216 G HA2 -0.115 3.845 3.960 0.000 0.000 0.210 216 G HA3 -0.115 3.845 3.960 0.000 0.000 0.210 216 G C 1.410 176.220 174.900 -0.150 0.000 1.143 216 G CA -0.005 45.007 45.100 -0.146 0.000 0.819 216 G HN 0.039 nan 8.290 nan 0.000 0.534 217 R N 1.044 121.362 120.500 -0.303 0.000 2.153 217 R HA -0.091 4.250 4.340 0.000 0.000 0.252 217 R C 2.435 178.743 176.300 0.013 0.000 1.158 217 R CA 1.042 56.987 56.100 -0.258 0.000 0.975 217 R CB -0.836 29.158 30.300 -0.509 0.000 0.871 217 R HN 0.380 nan 8.270 nan 0.000 0.450 218 R N 0.668 121.253 120.500 0.141 0.000 2.115 218 R HA -0.136 4.204 4.340 0.000 0.000 0.239 218 R C 2.260 178.721 176.300 0.268 0.000 1.133 218 R CA 1.511 57.761 56.100 0.250 0.000 0.935 218 R CB -0.278 30.226 30.300 0.340 0.000 0.853 218 R HN 0.126 nan 8.270 nan 0.000 0.433 219 K N 0.197 120.729 120.400 0.221 0.000 2.127 219 K HA -0.181 4.139 4.320 0.000 0.000 0.208 219 K C 2.068 178.724 176.600 0.094 0.000 1.047 219 K CA 1.583 57.931 56.287 0.101 0.000 0.927 219 K CB -0.336 32.031 32.500 -0.222 0.000 0.716 219 K HN 0.240 nan 8.250 nan 0.000 0.450 220 A N 1.140 123.993 122.820 0.055 0.000 1.858 220 A HA -0.161 4.159 4.320 0.000 0.000 0.216 220 A C 2.283 179.917 177.584 0.084 0.000 1.190 220 A CA 1.720 53.790 52.037 0.054 0.000 0.617 220 A CB -0.415 18.603 19.000 0.030 0.000 0.827 220 A HN 0.215 nan 8.150 nan 0.000 0.443 221 M N -0.642 119.017 119.600 0.099 0.000 2.099 221 M HA -0.125 4.355 4.480 0.000 0.000 0.262 221 M C 2.573 178.920 176.300 0.078 0.000 1.067 221 M CA 1.371 56.724 55.300 0.087 0.000 1.124 221 M CB -0.523 32.130 32.600 0.088 0.000 1.353 221 M HN 0.472 nan 8.290 nan 0.000 0.410 222 A N 0.524 123.413 122.820 0.115 0.000 1.997 222 A HA -0.272 4.049 4.320 0.000 0.000 0.221 222 A C 2.067 179.722 177.584 0.118 0.000 1.172 222 A CA 2.324 54.432 52.037 0.118 0.000 0.645 222 A CB -0.643 18.511 19.000 0.257 0.000 0.813 222 A HN 0.374 nan 8.150 nan 0.000 0.454 223 K N 0.549 121.019 120.400 0.118 0.000 1.984 223 K HA -0.120 4.200 4.320 0.000 0.000 0.209 223 K C 2.376 179.032 176.600 0.093 0.000 1.046 223 K CA 2.005 58.354 56.287 0.102 0.000 0.934 223 K CB -0.433 32.117 32.500 0.082 0.000 0.717 223 K HN 0.556 nan 8.250 nan 0.000 0.438 224 S N 0.733 116.481 115.700 0.079 0.000 2.365 224 S HA -0.212 4.258 4.470 0.000 0.000 0.225 224 S C 2.095 176.740 174.600 0.074 0.000 1.039 224 S CA 1.616 59.859 58.200 0.071 0.000 1.033 224 S CB -0.936 62.299 63.200 0.059 0.000 0.887 224 S HN 0.341 nan 8.310 nan 0.000 0.447 225 I N 2.812 123.414 120.570 0.053 0.000 2.113 225 I HA -0.292 3.878 4.170 0.000 0.000 0.242 225 I C 3.127 179.323 176.117 0.132 0.000 1.064 225 I CA 1.521 62.839 61.300 0.029 0.000 1.320 225 I CB -0.923 37.050 38.000 -0.045 0.000 1.028 225 I HN 0.441 nan 8.210 nan 0.000 0.406 226 A N 0.332 123.246 122.820 0.156 0.000 1.883 226 A HA -0.269 4.051 4.320 0.000 0.000 0.217 226 A C 2.194 179.910 177.584 0.220 0.000 1.186 226 A CA 2.076 54.251 52.037 0.230 0.000 0.624 226 A CB -0.725 18.392 19.000 0.196 0.000 0.822 226 A HN 0.494 nan 8.150 nan 0.000 0.444 227 E N -0.958 119.333 120.200 0.153 0.000 2.058 227 E HA -0.213 4.137 4.350 0.000 0.000 0.194 227 E C 2.123 178.789 176.600 0.110 0.000 0.997 227 E CA 1.448 57.918 56.400 0.116 0.000 0.801 227 E CB -0.404 29.350 29.700 0.089 0.000 0.746 227 E HN 0.678 nan 8.360 nan 0.000 0.450 228 C N 0.338 119.717 119.300 0.132 0.000 2.413 228 C HA -0.120 4.340 4.460 0.000 0.000 0.277 228 C C 2.772 177.871 174.990 0.182 0.000 1.228 228 C CA 1.071 60.179 59.018 0.150 0.000 1.731 228 C CB -1.421 26.424 27.740 0.176 0.000 2.042 228 C HN 0.694 nan 8.230 nan 0.000 0.468 229 G N -0.184 108.796 108.800 0.299 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 1.447 176.377 174.900 0.049 0.000 1.177 229 G CA 1.571 46.883 45.100 0.353 0.000 0.773 229 G HN 0.666 nan 8.290 nan 0.000 0.573 230 Q N 0.548 120.330 119.800 -0.029 0.000 2.077 230 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 230 Q C 2.046 177.915 176.000 -0.217 0.000 0.989 230 Q CA 2.167 57.770 55.803 -0.334 0.000 0.853 230 Q CB -0.392 28.310 28.738 -0.060 0.000 0.907 230 Q HN 0.431 nan 8.270 nan 0.000 0.418 231 D N -0.487 119.862 120.400 -0.085 0.000 2.182 231 D HA -0.147 4.493 4.640 0.000 0.000 0.201 231 D C 0.893 177.069 176.300 -0.205 0.000 0.986 231 D CA 1.630 55.574 54.000 -0.094 0.000 0.847 231 D CB -0.047 40.742 40.800 -0.019 0.000 0.942 231 D HN 0.473 nan 8.370 nan 0.000 0.467 232 A N -0.617 122.093 122.820 -0.183 0.000 2.469 232 A HA 0.117 4.437 4.320 0.000 0.000 0.245 232 A C -0.304 177.126 177.584 -0.257 0.000 1.221 232 A CA -0.190 51.693 52.037 -0.257 0.000 0.946 232 A CB -0.069 18.862 19.000 -0.115 0.000 1.049 232 A HN 0.122 nan 8.150 nan 0.000 0.529 233 H N -1.419 117.405 119.070 -0.410 0.000 2.839 233 H HA -0.179 4.377 4.556 0.000 0.000 0.298 233 H C 0.426 175.784 175.328 0.050 0.000 1.224 233 H CA 0.175 55.912 56.048 -0.519 0.000 1.144 233 H CB -2.299 27.237 29.762 -0.375 0.000 1.372 233 H HN 0.805 nan 8.280 nan 0.000 0.408 234 A N 0.123 123.032 122.820 0.148 0.000 2.293 234 A HA 0.736 5.056 4.320 0.000 0.000 0.302 234 A C 0.237 177.840 177.584 0.033 0.000 1.119 234 A CA 0.055 52.099 52.037 0.012 0.000 0.823 234 A CB 1.084 20.012 19.000 -0.121 0.000 1.097 234 A HN 0.275 nan 8.150 nan 0.000 0.491 235 S N 0.660 116.187 115.700 -0.288 0.000 2.647 235 S HA 0.666 5.136 4.470 0.000 0.000 0.300 235 S C -1.025 173.288 174.600 -0.479 0.000 1.129 235 S CA -0.311 57.737 58.200 -0.254 0.000 1.029 235 S CB 0.569 63.704 63.200 -0.108 0.000 1.007 235 S HN 0.461 nan 8.310 nan 0.000 0.484 236 F N 1.825 121.850 119.950 0.125 0.000 2.457 236 F HA 0.510 5.038 4.527 0.000 0.000 0.330 236 F C 1.581 177.443 175.800 0.102 0.000 1.069 236 F CA -1.024 57.046 58.000 0.116 0.000 1.009 236 F CB 1.029 40.089 39.000 0.100 0.000 1.276 236 F HN 0.635 nan 8.300 nan 0.000 0.492 237 E N -0.847 119.553 120.200 0.333 0.000 2.332 237 E HA 0.207 4.557 4.350 0.000 0.000 0.202 237 E C 0.141 176.894 176.600 0.256 0.000 0.877 237 E CA 0.372 56.914 56.400 0.235 0.000 0.979 237 E CB 0.140 29.959 29.700 0.198 0.000 0.969 237 E HN 0.447 nan 8.360 nan 0.000 0.495 238 S N -1.007 114.894 115.700 0.334 0.000 2.874 238 S HA 0.789 5.259 4.470 0.000 0.000 0.318 238 S C -0.348 174.371 174.600 0.199 0.000 1.109 238 S CA -0.477 57.900 58.200 0.295 0.000 0.878 238 S CB 1.592 65.054 63.200 0.436 0.000 1.307 238 S HN 0.116 nan 8.310 nan 0.000 0.592 239 S N -0.183 115.533 115.700 0.027 0.000 2.605 239 S HA 0.424 4.894 4.470 0.000 0.000 0.324 239 S C -2.523 171.953 174.600 -0.208 0.000 0.978 239 S CA -0.578 57.593 58.200 -0.047 0.000 0.864 239 S CB 0.032 63.147 63.200 -0.143 0.000 1.095 239 S HN 0.629 nan 8.310 nan 0.000 0.460 240 W N 4.928 126.131 121.300 -0.161 0.000 2.587 240 W HA 0.785 5.445 4.660 0.000 0.000 0.324 240 W C -0.345 176.073 176.519 -0.168 0.000 1.040 240 W CA -0.702 56.580 57.345 -0.104 0.000 1.222 240 W CB 0.887 30.274 29.460 -0.121 0.000 1.381 240 W HN 0.454 nan 8.180 nan 0.000 0.483 241 I N 2.692 123.251 120.570 -0.019 0.000 2.619 241 I HA 0.834 5.004 4.170 0.000 0.000 0.292 241 I C 0.362 176.263 176.117 -0.360 0.000 1.100 241 I CA -0.900 60.288 61.300 -0.188 0.000 1.043 241 I CB 2.094 39.961 38.000 -0.221 0.000 1.239 241 I HN 0.561 nan 8.210 nan 0.000 0.420 242 G N 3.713 112.202 108.800 -0.519 0.000 2.798 242 G HA2 0.869 4.829 3.960 0.000 0.000 0.286 242 G HA3 0.869 4.829 3.960 0.000 0.000 0.286 242 G C -1.550 172.823 174.900 -0.879 0.000 1.389 242 G CA -0.447 44.284 45.100 -0.616 0.000 0.894 242 G HN 0.410 nan 8.290 nan 0.000 0.488 243 F N -1.244 118.779 119.950 0.123 0.000 2.869 243 F HA 0.867 5.394 4.527 0.000 0.000 0.325 243 F C 0.195 176.117 175.800 0.202 0.000 1.184 243 F CA -0.869 57.236 58.000 0.175 0.000 0.951 243 F CB 1.976 41.099 39.000 0.203 0.000 1.421 243 F HN 0.807 nan 8.300 nan 0.000 0.501 244 A N 0.549 123.663 122.820 0.490 0.000 2.540 244 A HA 0.741 5.061 4.320 0.000 0.000 0.297 244 A C -2.152 175.672 177.584 0.401 0.000 1.056 244 A CA -0.667 51.577 52.037 0.345 0.000 0.700 244 A CB 1.006 20.131 19.000 0.209 0.000 1.280 244 A HN 1.090 nan 8.150 nan 0.000 0.398 245 Y N -0.897 119.532 120.300 0.215 0.000 2.655 245 Y HA 0.927 5.477 4.550 0.000 0.000 0.336 245 Y C -0.542 175.448 175.900 0.149 0.000 1.154 245 Y CA -0.558 57.660 58.100 0.196 0.000 1.055 245 Y CB 1.440 39.987 38.460 0.145 0.000 1.295 245 Y HN 1.035 nan 8.280 nan 0.000 0.465 246 T N 2.600 117.349 114.554 0.326 0.000 3.087 246 T HA 0.436 4.786 4.350 0.000 0.000 0.351 246 T C -1.816 173.064 174.700 0.300 0.000 1.520 246 T CA -0.820 61.392 62.100 0.185 0.000 1.111 246 T CB 0.751 69.662 68.868 0.071 0.000 1.353 246 T HN 0.682 nan 8.240 nan 0.000 0.481 247 M N 4.273 124.033 119.600 0.267 0.000 2.113 247 M HA 0.461 4.941 4.480 0.000 0.000 0.352 247 M C -0.298 176.113 176.300 0.184 0.000 1.170 247 M CA -0.574 54.881 55.300 0.259 0.000 1.053 247 M CB 0.427 33.170 32.600 0.239 0.000 1.601 247 M HN 0.602 nan 8.290 nan 0.000 0.459 248 M N 1.634 121.344 119.600 0.183 0.000 2.235 248 M HA 0.245 4.725 4.480 0.000 0.000 0.351 248 M C 0.374 176.750 176.300 0.127 0.000 1.178 248 M CA -0.050 55.328 55.300 0.131 0.000 1.143 248 M CB 0.296 32.962 32.600 0.110 0.000 1.530 248 M HN 0.456 nan 8.290 nan 0.000 0.461 249 E N 3.185 123.441 120.200 0.093 0.000 2.392 249 E HA 0.254 4.604 4.350 0.000 0.000 0.256 249 E C -2.359 174.290 176.600 0.083 0.000 1.145 249 E CA -1.416 55.033 56.400 0.083 0.000 0.929 249 E CB 0.488 30.223 29.700 0.058 0.000 0.998 249 E HN 0.290 nan 8.360 nan 0.000 0.442 250 P HA 0.064 nan 4.420 nan 0.000 0.262 250 P C -0.120 177.210 177.300 0.050 0.000 1.199 250 P CA 1.352 64.496 63.100 0.073 0.000 0.763 250 P CB 0.504 32.243 31.700 0.067 0.000 0.790 251 G N 2.117 110.942 108.800 0.042 0.000 2.157 251 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 251 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 251 G C -0.030 174.887 174.900 0.028 0.000 0.979 251 G CA -0.433 44.684 45.100 0.028 0.000 0.650 251 G HN 0.547 nan 8.290 nan 0.000 0.529 252 Q N -0.419 119.403 119.800 0.038 0.000 2.293 252 Q HA 0.668 5.008 4.340 0.000 0.000 0.261 252 Q C -0.383 175.639 176.000 0.036 0.000 0.960 252 Q CA -0.883 54.942 55.803 0.037 0.000 0.882 252 Q CB 2.155 30.921 28.738 0.046 0.000 1.275 252 Q HN 0.346 nan 8.270 nan 0.000 0.445 253 I N 1.462 122.048 120.570 0.028 0.000 2.428 253 I HA 0.397 4.567 4.170 0.000 0.000 0.289 253 I C -0.005 176.132 176.117 0.033 0.000 1.019 253 I CA 0.263 61.578 61.300 0.025 0.000 1.351 253 I CB 1.073 39.082 38.000 0.014 0.000 1.412 253 I HN 0.612 nan 8.210 nan 0.000 0.513 254 G N 5.006 113.831 108.800 0.041 0.000 2.420 254 G HA2 0.356 4.316 3.960 0.000 0.000 0.331 254 G HA3 0.356 4.316 3.960 0.000 0.000 0.331 254 G C -1.131 173.790 174.900 0.035 0.000 1.168 254 G CA -0.480 44.651 45.100 0.051 0.000 0.936 254 G HN 0.536 nan 8.290 nan 0.000 0.479 255 N N 0.205 118.923 118.700 0.030 0.000 2.540 255 N HA 0.532 5.272 4.740 0.000 0.000 0.275 255 N C -0.666 174.852 175.510 0.013 0.000 1.053 255 N CA -0.381 52.676 53.050 0.012 0.000 0.876 255 N CB 1.825 40.315 38.487 0.004 0.000 1.284 255 N HN 0.652 nan 8.380 nan 0.000 0.518 256 A N 4.173 126.992 122.820 -0.001 0.000 2.276 256 A HA 0.688 5.008 4.320 0.000 0.000 0.316 256 A C 0.072 177.635 177.584 -0.036 0.000 1.229 256 A CA -0.634 51.403 52.037 -0.001 0.000 0.851 256 A CB 0.013 19.010 19.000 -0.005 0.000 1.165 256 A HN 0.669 nan 8.150 nan 0.000 0.513 257 I N -0.338 120.221 120.570 -0.019 0.000 2.608 257 I HA 0.809 4.979 4.170 0.000 0.000 0.295 257 I C -0.407 175.685 176.117 -0.043 0.000 1.049 257 I CA -0.510 60.767 61.300 -0.038 0.000 1.063 257 I CB 2.490 40.472 38.000 -0.030 0.000 1.248 257 I HN 0.419 nan 8.210 nan 0.000 0.424 258 T N 4.861 119.374 114.554 -0.069 0.000 2.841 258 T HA 0.661 5.011 4.350 0.000 0.000 0.285 258 T C -1.354 173.274 174.700 -0.119 0.000 0.991 258 T CA -0.503 61.543 62.100 -0.089 0.000 0.966 258 T CB 1.413 70.230 68.868 -0.085 0.000 0.962 258 T HN 0.884 nan 8.240 nan 0.000 0.438 259 V N 3.799 123.624 119.914 -0.149 0.000 2.852 259 V HA 0.862 4.982 4.120 0.000 0.000 0.300 259 V C -1.332 174.616 176.094 -0.243 0.000 1.205 259 V CA -0.411 61.788 62.300 -0.169 0.000 0.940 259 V CB 1.564 33.334 31.823 -0.089 0.000 1.047 259 V HN 1.231 nan 8.190 nan 0.000 0.429 260 A N 8.843 131.445 122.820 -0.362 0.000 2.273 260 A HA 0.970 5.290 4.320 0.000 0.000 0.315 260 A C -2.862 174.547 177.584 -0.292 0.000 1.256 260 A CA -1.650 50.075 52.037 -0.521 0.000 0.851 260 A CB 1.257 19.517 19.000 -1.233 0.000 1.172 260 A HN 0.723 nan 8.150 nan 0.000 0.508 261 P HA 0.452 nan 4.420 nan 0.000 0.287 261 P C -1.588 175.673 177.300 -0.065 0.000 1.270 261 P CA -0.352 62.762 63.100 0.023 0.000 0.844 261 P CB 1.039 32.818 31.700 0.132 0.000 1.068 262 Y N 1.080 121.417 120.300 0.062 0.000 2.464 262 Y HA 0.354 4.904 4.550 0.000 0.000 0.326 262 Y C 0.760 176.709 175.900 0.082 0.000 0.969 262 Y CA -0.585 57.559 58.100 0.072 0.000 1.270 262 Y CB 1.329 39.829 38.460 0.066 0.000 1.103 262 Y HN 0.181 nan 8.280 nan 0.000 0.491 263 V N -0.576 119.452 119.914 0.189 0.000 3.204 263 V HA 0.921 5.041 4.120 0.000 0.000 0.316 263 V C -0.204 175.957 176.094 0.113 0.000 1.160 263 V CA -1.168 61.225 62.300 0.155 0.000 1.044 263 V CB 1.807 33.738 31.823 0.180 0.000 1.136 263 V HN 0.555 nan 8.190 nan 0.000 0.455 264 S N 0.485 116.244 115.700 0.098 0.000 2.536 264 S HA 0.800 5.270 4.470 0.000 0.000 0.298 264 S C -0.750 173.901 174.600 0.084 0.000 1.083 264 S CA -0.851 57.392 58.200 0.071 0.000 0.995 264 S CB 1.313 64.549 63.200 0.061 0.000 1.058 264 S HN 0.829 nan 8.310 nan 0.000 0.488 265 L N 2.597 123.861 121.223 0.068 0.000 2.334 265 L HA 0.575 4.915 4.340 0.000 0.000 0.277 265 L C -1.876 175.042 176.870 0.080 0.000 1.075 265 L CA -1.941 52.964 54.840 0.108 0.000 0.804 265 L CB 0.482 42.586 42.059 0.074 0.000 1.174 265 L HN 0.545 nan 8.230 nan 0.000 0.438 266 P HA 0.212 nan 4.420 nan 0.000 0.276 266 P C 0.722 178.034 177.300 0.019 0.000 1.252 266 P CA -0.613 62.509 63.100 0.037 0.000 0.802 266 P CB 1.616 33.339 31.700 0.037 0.000 1.035 267 I N 1.852 122.436 120.570 0.024 0.000 2.113 267 I HA -0.239 3.931 4.170 0.000 0.000 0.238 267 I C 1.787 177.920 176.117 0.026 0.000 1.070 267 I CA 2.152 63.467 61.300 0.025 0.000 1.332 267 I CB -1.718 36.298 38.000 0.026 0.000 1.044 267 I HN 0.486 nan 8.210 nan 0.000 0.402 268 D N 0.504 120.925 120.400 0.035 0.000 2.354 268 D HA -0.163 4.477 4.640 0.000 0.000 0.216 268 D C 1.808 178.137 176.300 0.047 0.000 0.970 268 D CA 1.138 55.171 54.000 0.056 0.000 0.905 268 D CB -0.397 40.461 40.800 0.097 0.000 0.903 268 D HN 0.388 nan 8.370 nan 0.000 0.508 269 S N -0.217 115.433 115.700 -0.083 0.000 2.562 269 S HA 0.079 4.549 4.470 0.000 0.000 0.221 269 S C 0.727 175.464 174.600 0.229 0.000 0.975 269 S CA -0.421 57.698 58.200 -0.136 0.000 0.918 269 S CB -0.415 62.394 63.200 -0.651 0.000 0.772 269 S HN 0.291 nan 8.310 nan 0.000 0.531 270 I N 2.572 123.222 120.570 0.133 0.000 2.330 270 I HA 0.411 4.581 4.170 0.000 0.000 0.289 270 I C -2.880 173.306 176.117 0.115 0.000 1.001 270 I CA -2.725 58.663 61.300 0.148 0.000 1.193 270 I CB 1.526 39.572 38.000 0.077 0.000 1.345 270 I HN -0.137 nan 8.210 nan 0.000 0.461 271 P HA 0.124 nan 4.420 nan 0.000 0.271 271 P C 0.738 178.066 177.300 0.046 0.000 1.226 271 P CA 0.276 63.417 63.100 0.068 0.000 0.765 271 P CB 0.768 32.513 31.700 0.074 0.000 0.835 272 G N 2.508 111.323 108.800 0.026 0.000 2.283 272 G HA2 -0.137 3.823 3.960 0.000 0.000 0.280 272 G HA3 -0.137 3.823 3.960 0.000 0.000 0.280 272 G C 0.570 175.482 174.900 0.021 0.000 1.029 272 G CA -0.027 45.084 45.100 0.019 0.000 0.840 272 G HN 0.851 nan 8.290 nan 0.000 0.505 273 G N -1.622 107.194 108.800 0.027 0.000 2.552 273 G HA2 0.833 4.793 3.960 0.000 0.000 0.318 273 G HA3 0.833 4.793 3.960 0.000 0.000 0.318 273 G C -0.283 174.629 174.900 0.019 0.000 1.240 273 G CA 0.324 45.438 45.100 0.024 0.000 1.002 273 G HN 1.347 nan 8.290 nan 0.000 0.493 274 S N -1.424 114.286 115.700 0.017 0.000 2.542 274 S HA 0.183 4.653 4.470 0.000 0.000 0.276 274 S C 0.595 175.203 174.600 0.013 0.000 1.148 274 S CA -0.554 57.655 58.200 0.014 0.000 0.886 274 S CB 1.413 64.619 63.200 0.011 0.000 1.109 274 S HN 0.812 nan 8.310 nan 0.000 0.458 275 I N 4.256 124.834 120.570 0.013 0.000 2.623 275 I HA -0.046 4.124 4.170 0.000 0.000 0.261 275 I C 1.204 177.327 176.117 0.010 0.000 1.204 275 I CA 1.735 63.042 61.300 0.012 0.000 1.444 275 I CB -0.131 37.876 38.000 0.012 0.000 1.094 275 I HN 0.734 nan 8.210 nan 0.000 0.451 276 L N -0.444 120.785 121.223 0.009 0.000 2.592 276 L HA 0.138 4.479 4.340 0.000 0.000 0.227 276 L C 0.540 177.413 176.870 0.006 0.000 1.127 276 L CA 0.514 55.358 54.840 0.007 0.000 0.884 276 L CB -0.570 41.492 42.059 0.006 0.000 1.065 276 L HN 0.295 nan 8.230 nan 0.000 0.457 277 T N -4.156 110.403 114.554 0.007 0.000 3.444 277 T HA 0.300 4.650 4.350 0.000 0.000 0.265 277 T C -2.142 172.562 174.700 0.007 0.000 1.537 277 T CA -1.433 60.671 62.100 0.006 0.000 1.530 277 T CB 0.766 69.638 68.868 0.007 0.000 0.958 277 T HN -0.158 nan 8.240 nan 0.000 0.684 278 P HA -0.214 nan 4.420 nan 0.000 0.213 278 P C 1.383 178.686 177.300 0.004 0.000 1.176 278 P CA 1.854 64.958 63.100 0.007 0.000 0.919 278 P CB 0.017 31.721 31.700 0.007 0.000 0.791 279 D N -0.736 119.665 120.400 0.002 0.000 2.178 279 D HA -0.183 4.457 4.640 0.000 0.000 0.201 279 D C 1.879 178.178 176.300 -0.002 0.000 0.980 279 D CA 1.065 55.065 54.000 -0.000 0.000 0.842 279 D CB -0.713 40.086 40.800 -0.001 0.000 0.948 279 D HN 0.067 nan 8.370 nan 0.000 0.472 280 K N 0.172 120.572 120.400 -0.000 0.000 2.057 280 K HA -0.169 4.151 4.320 0.000 0.000 0.207 280 K C 1.156 177.757 176.600 0.001 0.000 1.049 280 K CA 1.522 57.809 56.287 -0.000 0.000 0.931 280 K CB -0.092 32.409 32.500 0.002 0.000 0.714 280 K HN 0.094 nan 8.250 nan 0.000 0.440 281 D N 0.461 120.863 120.400 0.004 0.000 2.158 281 D HA -0.194 4.446 4.640 0.000 0.000 0.197 281 D C 1.852 178.151 176.300 -0.002 0.000 0.995 281 D CA 1.132 55.136 54.000 0.007 0.000 0.846 281 D CB -0.009 40.798 40.800 0.011 0.000 0.941 281 D HN 0.203 nan 8.370 nan 0.000 0.456 282 M N 0.435 120.030 119.600 -0.009 0.000 2.123 282 M HA -0.031 4.449 4.480 0.000 0.000 0.263 282 M C 1.969 178.252 176.300 -0.028 0.000 1.069 282 M CA 1.038 56.324 55.300 -0.022 0.000 1.133 282 M CB -1.059 31.529 32.600 -0.020 0.000 1.356 282 M HN 0.076 nan 8.290 nan 0.000 0.415 283 E N 0.507 120.694 120.200 -0.020 0.000 2.130 283 E HA -0.197 4.153 4.350 0.000 0.000 0.196 283 E C 2.091 178.679 176.600 -0.020 0.000 0.998 283 E CA 1.304 57.691 56.400 -0.022 0.000 0.806 283 E CB -0.335 29.355 29.700 -0.016 0.000 0.738 283 E HN 0.520 nan 8.360 nan 0.000 0.459 284 I N 0.735 121.300 120.570 -0.009 0.000 2.142 284 I HA -0.298 3.872 4.170 0.000 0.000 0.240 284 I C 2.512 178.626 176.117 -0.005 0.000 1.078 284 I CA 0.951 62.254 61.300 0.004 0.000 1.343 284 I CB -0.339 37.674 38.000 0.022 0.000 1.046 284 I HN 0.133 nan 8.210 nan 0.000 0.405 285 M N 0.216 119.801 119.600 -0.025 0.000 2.159 285 M HA -0.180 4.300 4.480 0.000 0.000 0.263 285 M C 2.135 178.386 176.300 -0.082 0.000 1.063 285 M CA 1.608 56.868 55.300 -0.066 0.000 1.110 285 M CB -1.304 31.234 32.600 -0.103 0.000 1.374 285 M HN 0.279 nan 8.290 nan 0.000 0.411 286 E N 0.309 120.465 120.200 -0.072 0.000 2.118 286 E HA -0.198 4.152 4.350 0.000 0.000 0.195 286 E C 1.659 178.210 176.600 -0.081 0.000 0.992 286 E CA 1.091 57.440 56.400 -0.085 0.000 0.804 286 E CB -0.103 29.554 29.700 -0.070 0.000 0.741 286 E HN 0.568 nan 8.360 nan 0.000 0.458 287 N N 0.223 118.892 118.700 -0.052 0.000 2.305 287 N HA 0.008 4.748 4.740 0.000 0.000 0.179 287 N C 0.651 176.148 175.510 -0.023 0.000 1.019 287 N CA 0.304 53.331 53.050 -0.039 0.000 0.869 287 N CB -0.034 38.439 38.487 -0.023 0.000 1.000 287 N HN 0.072 nan 8.380 nan 0.000 0.431 288 L N 2.506 123.729 121.223 0.001 0.000 2.477 288 L HA 0.047 4.387 4.340 0.000 0.000 0.272 288 L C 0.834 177.723 176.870 0.032 0.000 1.157 288 L CA -0.142 54.725 54.840 0.045 0.000 0.889 288 L CB 0.136 42.264 42.059 0.114 0.000 1.158 288 L HN 0.203 nan 8.230 nan 0.000 0.473 289 T N 0.319 114.900 114.554 0.045 0.000 2.904 289 T HA 0.121 4.471 4.350 0.000 0.000 0.290 289 T C 0.993 175.759 174.700 0.111 0.000 1.018 289 T CA -0.828 61.292 62.100 0.035 0.000 1.075 289 T CB 1.293 70.175 68.868 0.023 0.000 0.986 289 T HN 0.587 nan 8.240 nan 0.000 0.523 290 M N 2.738 122.396 119.600 0.097 0.000 2.089 290 M HA 0.002 4.482 4.480 0.000 0.000 0.257 290 M C -1.380 175.076 176.300 0.259 0.000 1.071 290 M CA 1.596 57.015 55.300 0.198 0.000 1.096 290 M CB -1.836 30.844 32.600 0.133 0.000 1.330 290 M HN 0.537 nan 8.290 nan 0.000 0.403 291 P HA -0.170 nan 4.420 nan 0.000 0.212 291 P C 1.115 178.491 177.300 0.126 0.000 1.178 291 P CA 1.905 65.082 63.100 0.128 0.000 0.915 291 P CB -0.149 31.599 31.700 0.080 0.000 0.788 292 E N -1.746 118.522 120.200 0.114 0.000 2.086 292 E HA -0.253 4.097 4.350 0.000 0.000 0.200 292 E C 1.820 178.490 176.600 0.118 0.000 1.012 292 E CA 1.359 57.814 56.400 0.092 0.000 0.812 292 E CB -0.749 29.002 29.700 0.085 0.000 0.743 292 E HN 0.250 nan 8.360 nan 0.000 0.453 293 W N 1.130 122.446 121.300 0.027 0.000 2.315 293 W HA -0.267 4.393 4.660 -0.000 0.000 0.323 293 W C 1.798 178.333 176.519 0.027 0.000 1.233 293 W CA 1.646 59.013 57.345 0.037 0.000 1.267 293 W CB -0.712 28.801 29.460 0.087 0.000 1.160 293 W HN 0.024 nan 8.180 nan 0.000 0.474 294 L N 0.669 121.864 121.223 -0.047 0.000 2.013 294 L HA -0.276 4.064 4.340 0.000 0.000 0.212 294 L C 2.589 179.302 176.870 -0.262 0.000 1.073 294 L CA 2.561 57.263 54.840 -0.231 0.000 0.753 294 L CB -1.413 40.685 42.059 0.065 0.000 0.890 294 L HN 0.175 nan 8.230 nan 0.000 0.432 295 E N -0.211 119.913 120.200 -0.127 0.000 2.031 295 E HA -0.296 4.054 4.350 0.000 0.000 0.193 295 E C 2.159 178.654 176.600 -0.175 0.000 0.994 295 E CA 1.261 57.593 56.400 -0.112 0.000 0.800 295 E CB 0.027 29.700 29.700 -0.045 0.000 0.752 295 E HN 0.149 nan 8.360 nan 0.000 0.447 296 K N -0.277 120.018 120.400 -0.174 0.000 2.281 296 K HA -0.086 4.234 4.320 0.000 0.000 0.203 296 K C 1.752 178.171 176.600 -0.302 0.000 1.046 296 K CA 1.147 57.329 56.287 -0.175 0.000 0.938 296 K CB 0.105 32.548 32.500 -0.095 0.000 0.737 296 K HN 0.188 nan 8.250 nan 0.000 0.458 297 M N -1.704 117.569 119.600 -0.545 0.000 2.501 297 M HA 0.233 4.713 4.480 0.000 0.000 0.261 297 M C 0.833 176.685 176.300 -0.746 0.000 1.129 297 M CA 1.017 55.821 55.300 -0.827 0.000 1.126 297 M CB -0.041 31.603 32.600 -1.593 0.000 1.359 297 M HN 0.313 nan 8.290 nan 0.000 0.471 298 G N 1.179 109.693 108.800 -0.478 0.000 2.204 298 G HA2 -0.233 3.728 3.960 0.000 0.000 0.244 298 G HA3 -0.233 3.728 3.960 0.000 0.000 0.244 298 G C -0.774 174.072 174.900 -0.089 0.000 1.062 298 G CA -0.304 44.652 45.100 -0.240 0.000 0.798 298 G HN 0.328 nan 8.290 nan 0.000 0.496 299 Y N 0.025 120.204 120.300 -0.202 0.000 2.377 299 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 299 Y C 0.705 176.545 175.900 -0.099 0.000 1.011 299 Y CA -2.057 55.941 58.100 -0.171 0.000 1.093 299 Y CB 1.533 39.828 38.460 -0.275 0.000 1.201 299 Y HN 0.239 nan 8.280 nan 0.000 0.455 300 K N 0.282 120.743 120.400 0.101 0.000 2.218 300 K HA 0.364 4.684 4.320 0.000 0.000 0.276 300 K C 0.198 176.836 176.600 0.064 0.000 1.022 300 K CA -0.644 55.677 56.287 0.056 0.000 0.946 300 K CB 0.748 33.266 32.500 0.030 0.000 1.000 300 K HN 0.427 nan 8.250 nan 0.000 0.468 301 S N 2.913 118.652 115.700 0.066 0.000 2.465 301 S HA 0.096 4.566 4.470 0.000 0.000 0.280 301 S C 0.783 175.419 174.600 0.059 0.000 1.232 301 S CA -0.616 57.633 58.200 0.081 0.000 1.066 301 S CB -0.186 63.063 63.200 0.081 0.000 0.929 301 S HN 0.623 nan 8.310 nan 0.000 0.494 302 L N 4.612 125.873 121.223 0.062 0.000 2.270 302 L HA 0.008 4.348 4.340 0.000 0.000 0.210 302 L C 2.678 179.574 176.870 0.042 0.000 1.104 302 L CA 0.909 55.773 54.840 0.040 0.000 0.804 302 L CB -0.686 41.392 42.059 0.032 0.000 0.937 302 L HN 0.812 nan 8.230 nan 0.000 0.450 303 S N 0.244 115.984 115.700 0.066 0.000 2.447 303 S HA -0.031 4.439 4.470 0.000 0.000 0.233 303 S C 1.581 176.208 174.600 0.046 0.000 1.006 303 S CA 0.398 58.636 58.200 0.063 0.000 0.957 303 S CB -0.236 63.020 63.200 0.092 0.000 0.773 303 S HN 0.416 nan 8.310 nan 0.000 0.507 304 A N 2.746 125.594 122.820 0.047 0.000 5.458 304 A HA -0.318 4.002 4.320 0.000 0.000 0.357 304 A C 0.584 178.191 177.584 0.038 0.000 1.668 304 A CA 1.554 53.614 52.037 0.038 0.000 0.806 304 A CB -1.873 17.141 19.000 0.024 0.000 1.459 304 A HN 0.704 nan 8.150 nan 0.000 0.429 305 N N 1.883 120.600 118.700 0.029 0.000 2.589 305 N HA 0.351 5.091 4.740 0.000 0.000 0.232 305 N C 0.026 175.550 175.510 0.023 0.000 1.015 305 N CA 0.518 53.586 53.050 0.030 0.000 0.931 305 N CB -0.323 38.180 38.487 0.027 0.000 1.150 305 N HN 0.586 nan 8.380 nan 0.000 0.512 306 N N 1.279 119.996 118.700 0.028 0.000 2.678 306 N HA -0.253 4.487 4.740 0.000 0.000 0.250 306 N C 0.866 176.367 175.510 -0.016 0.000 1.136 306 N CA 1.069 54.129 53.050 0.015 0.000 0.757 306 N CB -1.108 37.392 38.487 0.023 0.000 1.135 306 N HN 0.638 nan 8.380 nan 0.000 0.565 307 A N -1.153 121.658 122.820 -0.015 0.000 2.139 307 A HA -0.052 4.268 4.320 0.000 0.000 0.221 307 A C 0.575 178.110 177.584 -0.081 0.000 1.159 307 A CA 0.935 52.952 52.037 -0.033 0.000 0.662 307 A CB 0.051 19.041 19.000 -0.016 0.000 0.796 307 A HN 0.208 nan 8.150 nan 0.000 0.463 308 L N -0.237 120.912 121.223 -0.124 0.000 2.282 308 L HA 0.440 4.780 4.340 0.000 0.000 0.288 308 L C 0.179 176.780 176.870 -0.447 0.000 1.033 308 L CA -0.121 54.545 54.840 -0.290 0.000 0.807 308 L CB 1.211 43.071 42.059 -0.332 0.000 1.209 308 L HN 0.232 nan 8.230 nan 0.000 0.423 309 K N 3.035 123.165 120.400 -0.450 0.000 2.292 309 K HA 0.512 4.832 4.320 0.000 0.000 0.257 309 K C -1.232 175.082 176.600 -0.476 0.000 0.940 309 K CA -0.504 55.560 56.287 -0.372 0.000 0.811 309 K CB 1.273 33.668 32.500 -0.175 0.000 1.120 309 K HN 0.265 nan 8.250 nan 0.000 0.428 310 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 310 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 310 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 310 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758