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_F 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 0.000 176.011 175.800 0.351 0.000 0.967 83 F CA 0.000 58.155 58.000 0.258 0.000 1.383 83 F CB 0.000 39.088 39.000 0.147 0.000 1.145 84 T N 0.615 115.398 114.554 0.382 0.000 3.223 84 T HA 0.601 4.951 4.350 -0.000 0.000 0.334 84 T C -0.264 174.555 174.700 0.198 0.000 0.940 84 T CA 0.148 62.423 62.100 0.292 0.000 1.272 84 T CB -0.123 68.806 68.868 0.102 0.000 0.982 84 T HN 1.087 nan 8.240 nan 0.000 0.512 85 G N 1.658 110.577 108.800 0.198 0.000 2.945 85 G HA2 0.464 4.424 3.960 -0.000 0.000 0.156 85 G HA3 0.464 4.424 3.960 -0.000 0.000 0.156 85 G C 1.599 176.561 174.900 0.105 0.000 1.375 85 G CA 0.114 45.294 45.100 0.134 0.000 1.039 85 G HN 1.077 nan 8.290 nan 0.000 0.586 86 V N -1.239 118.718 119.914 0.072 0.000 2.357 86 V HA -0.293 3.827 4.120 -0.000 0.000 0.257 86 V C 1.996 178.125 176.094 0.058 0.000 1.082 86 V CA 2.693 65.025 62.300 0.054 0.000 1.078 86 V CB -1.207 30.636 31.823 0.033 0.000 0.663 86 V HN 0.636 nan 8.190 nan 0.000 0.455 87 Q N 1.230 121.073 119.800 0.071 0.000 2.247 87 Q HA 0.489 4.829 4.340 -0.000 0.000 0.205 87 Q C 0.759 176.814 176.000 0.092 0.000 0.896 87 Q CA 0.440 56.286 55.803 0.072 0.000 0.950 87 Q CB 0.320 29.102 28.738 0.072 0.000 1.054 87 Q HN 0.799 nan 8.270 nan 0.000 0.482 88 G N 0.347 109.207 108.800 0.099 0.000 2.642 88 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 88 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 88 G C -1.139 173.805 174.900 0.073 0.000 1.341 88 G CA -0.707 44.454 45.100 0.102 0.000 0.916 88 G HN -0.017 nan 8.290 nan 0.000 0.474 89 R N -0.909 119.621 120.500 0.050 0.000 2.774 89 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 89 R C -1.492 174.814 176.300 0.010 0.000 1.000 89 R CA -0.790 55.325 56.100 0.025 0.000 0.906 89 R CB 2.752 33.040 30.300 -0.021 0.000 1.227 89 R HN 0.357 nan 8.270 nan 0.000 0.468 90 V N 3.320 123.250 119.914 0.027 0.000 2.417 90 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 90 V C 0.548 176.597 176.094 -0.075 0.000 1.024 90 V CA -0.840 61.459 62.300 -0.001 0.000 0.861 90 V CB 1.666 33.546 31.823 0.095 0.000 0.985 90 V HN 0.607 nan 8.190 nan 0.000 0.436 91 I N 4.383 124.858 120.570 -0.159 0.000 2.752 91 I HA 0.243 4.412 4.170 -0.000 0.000 0.289 91 I C 1.556 177.568 176.117 -0.176 0.000 1.197 91 I CA 1.673 62.829 61.300 -0.240 0.000 1.432 91 I CB 0.148 37.942 38.000 -0.343 0.000 1.359 91 I HN 0.993 nan 8.210 nan 0.000 0.571 92 G N 4.759 113.454 108.800 -0.175 0.000 2.336 92 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.233 92 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.233 92 G C 0.501 175.331 174.900 -0.115 0.000 1.053 92 G CA 0.641 45.663 45.100 -0.129 0.000 0.625 92 G HN 0.623 nan 8.290 nan 0.000 0.511 93 Y N 1.302 121.438 120.300 -0.273 0.000 2.296 93 Y HA 0.266 4.816 4.550 -0.000 0.000 0.271 93 Y C 2.573 178.286 175.900 -0.312 0.000 1.102 93 Y CA 1.907 59.794 58.100 -0.356 0.000 1.147 93 Y CB -0.059 38.134 38.460 -0.444 0.000 1.070 93 Y HN 0.155 nan 8.280 nan 0.000 0.495 94 D N 0.985 121.293 120.400 -0.152 0.000 2.117 94 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 94 D C 0.312 176.495 176.300 -0.196 0.000 0.982 94 D CA 1.781 55.655 54.000 -0.210 0.000 0.828 94 D CB 0.030 40.780 40.800 -0.083 0.000 0.967 94 D HN 0.388 nan 8.370 nan 0.000 0.464 95 I N -3.452 117.015 120.570 -0.172 0.000 2.740 95 I HA 0.280 4.450 4.170 -0.000 0.000 0.303 95 I C -0.233 175.762 176.117 -0.203 0.000 1.044 95 I CA -1.072 60.119 61.300 -0.182 0.000 1.064 95 I CB 2.349 40.233 38.000 -0.194 0.000 1.249 95 I HN -0.315 nan 8.210 nan 0.000 0.433 96 L N 1.759 122.868 121.223 -0.190 0.000 3.737 96 L HA -0.197 4.143 4.340 -0.000 0.000 0.418 96 L C 0.783 177.581 176.870 -0.120 0.000 1.216 96 L CA 1.076 55.815 54.840 -0.170 0.000 0.915 96 L CB -1.646 40.228 42.059 -0.308 0.000 1.834 96 L HN 0.863 nan 8.230 nan 0.000 0.943 97 R N 0.128 120.549 120.500 -0.132 0.000 2.504 97 R HA 0.149 4.488 4.340 -0.000 0.000 0.291 97 R C 0.492 176.747 176.300 -0.075 0.000 0.974 97 R CA 0.834 56.848 56.100 -0.144 0.000 1.077 97 R CB 0.459 30.634 30.300 -0.208 0.000 0.926 97 R HN 0.316 nan 8.270 nan 0.000 0.407 98 S N 5.720 121.383 115.700 -0.061 0.000 2.452 98 S HA 0.259 4.729 4.470 -0.000 0.000 0.284 98 S C -1.316 173.280 174.600 -0.007 0.000 1.171 98 S CA -1.869 56.327 58.200 -0.007 0.000 1.064 98 S CB 1.353 64.563 63.200 0.016 0.000 0.967 98 S HN 0.611 nan 8.310 nan 0.000 0.484 99 P HA -0.182 nan 4.420 nan 0.000 0.218 99 P C 0.826 178.159 177.300 0.054 0.000 1.147 99 P CA 1.110 64.223 63.100 0.021 0.000 0.827 99 P CB 0.206 31.924 31.700 0.031 0.000 0.778 100 E N -0.276 119.968 120.200 0.073 0.000 2.233 100 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 100 E C 2.013 178.723 176.600 0.183 0.000 1.004 100 E CA 0.787 57.260 56.400 0.122 0.000 0.819 100 E CB -1.150 28.627 29.700 0.130 0.000 0.738 100 E HN 0.146 nan 8.360 nan 0.000 0.478 101 V N 1.155 121.155 119.914 0.143 0.000 2.270 101 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 101 V C 1.052 177.282 176.094 0.227 0.000 1.043 101 V CA 1.885 64.321 62.300 0.228 0.000 1.014 101 V CB -0.326 31.507 31.823 0.017 0.000 0.645 101 V HN 0.236 nan 8.190 nan 0.000 0.447 102 D N 0.302 120.767 120.400 0.110 0.000 2.663 102 D HA 0.086 4.726 4.640 -0.000 0.000 0.243 102 D C 0.979 177.339 176.300 0.099 0.000 1.218 102 D CA 0.347 54.401 54.000 0.090 0.000 0.846 102 D CB 0.098 40.916 40.800 0.030 0.000 1.014 102 D HN 0.534 nan 8.370 nan 0.000 0.476 103 K N -0.674 119.807 120.400 0.136 0.000 2.613 103 K HA 0.175 4.495 4.320 -0.000 0.000 0.209 103 K C 0.230 176.918 176.600 0.146 0.000 1.556 103 K CA -0.187 56.170 56.287 0.117 0.000 1.017 103 K CB 1.516 34.073 32.500 0.095 0.000 1.291 103 K HN -0.022 nan 8.250 nan 0.000 0.629 104 A N 1.770 124.720 122.820 0.217 0.000 2.302 104 A HA 0.543 4.863 4.320 -0.000 0.000 0.285 104 A C -0.655 177.063 177.584 0.224 0.000 1.105 104 A CA -0.104 52.081 52.037 0.247 0.000 0.816 104 A CB 0.427 19.651 19.000 0.375 0.000 1.067 104 A HN 0.017 nan 8.150 nan 0.000 0.489 105 K N 1.323 121.770 120.400 0.078 0.000 2.318 105 K HA 0.606 4.926 4.320 -0.000 0.000 0.249 105 K C -2.982 173.375 176.600 -0.405 0.000 0.942 105 K CA -1.792 54.444 56.287 -0.085 0.000 0.808 105 K CB 0.903 33.370 32.500 -0.055 0.000 1.189 105 K HN 0.335 nan 8.250 nan 0.000 0.428 106 P HA 0.093 nan 4.420 nan 0.000 0.268 106 P C 0.138 177.164 177.300 -0.457 0.000 1.204 106 P CA -0.176 62.370 63.100 -0.924 0.000 0.768 106 P CB 0.517 31.794 31.700 -0.705 0.000 0.842 107 L N 2.296 123.265 121.223 -0.423 0.000 2.313 107 L HA 0.116 4.456 4.340 -0.000 0.000 0.214 107 L C 0.735 177.651 176.870 0.077 0.000 1.119 107 L CA 1.009 55.772 54.840 -0.128 0.000 0.809 107 L CB -0.533 41.499 42.059 -0.045 0.000 0.933 107 L HN 0.527 nan 8.230 nan 0.000 0.449 108 F N -2.709 117.123 119.950 -0.195 0.000 3.394 108 F HA 0.411 4.937 4.527 -0.000 0.000 0.329 108 F C -0.990 174.730 175.800 -0.134 0.000 1.063 108 F CA -1.167 56.752 58.000 -0.134 0.000 0.832 108 F CB 0.725 39.673 39.000 -0.088 0.000 1.530 108 F HN -0.222 nan 8.300 nan 0.000 0.459 109 T N -1.380 113.316 114.554 0.237 0.000 2.901 109 T HA 0.740 5.090 4.350 -0.000 0.000 0.293 109 T C -1.509 173.344 174.700 0.254 0.000 1.084 109 T CA -0.574 61.561 62.100 0.058 0.000 1.008 109 T CB 2.327 71.212 68.868 0.028 0.000 1.170 109 T HN 0.952 nan 8.240 nan 0.000 0.509 110 E N 0.159 120.432 120.200 0.121 0.000 2.272 110 E HA 0.523 4.873 4.350 -0.000 0.000 0.269 110 E C -1.081 175.580 176.600 0.102 0.000 0.877 110 E CA -0.561 55.937 56.400 0.163 0.000 0.755 110 E CB 1.935 31.735 29.700 0.166 0.000 1.192 110 E HN 0.733 nan 8.360 nan 0.000 0.422 111 T N 4.043 118.655 114.554 0.097 0.000 2.737 111 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 111 T C -0.229 174.525 174.700 0.090 0.000 0.922 111 T CA -0.329 61.813 62.100 0.070 0.000 1.079 111 T CB 0.354 69.257 68.868 0.058 0.000 0.892 111 T HN 0.346 nan 8.240 nan 0.000 0.514 112 Q N 2.349 122.187 119.800 0.063 0.000 2.306 112 Q HA 0.124 4.464 4.340 -0.000 0.000 0.241 112 Q C 1.448 177.462 176.000 0.024 0.000 0.948 112 Q CA -0.887 54.971 55.803 0.091 0.000 0.886 112 Q CB 0.986 29.743 28.738 0.032 0.000 1.227 112 Q HN 0.872 nan 8.270 nan 0.000 0.457 113 W N 3.108 124.440 121.300 0.053 0.000 2.305 113 W HA -0.248 4.412 4.660 -0.001 0.000 0.308 113 W C 0.724 177.242 176.519 -0.001 0.000 1.226 113 W CA 1.898 59.257 57.345 0.024 0.000 1.253 113 W CB -0.876 28.596 29.460 0.019 0.000 1.146 113 W HN 0.761 nan 8.180 nan 0.000 0.507 114 D N 0.080 119.746 120.400 -1.224 0.000 2.392 114 D HA 0.021 4.661 4.640 -0.000 0.000 0.228 114 D C 1.886 177.916 176.300 -0.449 0.000 1.003 114 D CA 1.759 55.114 54.000 -1.075 0.000 0.917 114 D CB -0.931 39.126 40.800 -1.239 0.000 0.890 114 D HN 0.426 nan 8.370 nan 0.000 0.532 115 G N -0.169 108.466 108.800 -0.274 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 0.307 175.142 174.900 -0.108 0.000 0.982 115 G CA 0.458 45.475 45.100 -0.139 0.000 0.641 115 G HN 0.860 nan 8.290 nan 0.000 0.527 116 S N -0.372 115.250 115.700 -0.130 0.000 2.690 116 S HA 0.788 5.258 4.470 -0.000 0.000 0.291 116 S C -0.164 174.419 174.600 -0.029 0.000 1.138 116 S CA -0.762 57.394 58.200 -0.074 0.000 1.013 116 S CB 2.488 65.639 63.200 -0.081 0.000 1.053 116 S HN 0.188 nan 8.310 nan 0.000 0.539 117 E N 0.086 120.283 120.200 -0.005 0.000 2.318 117 E HA 0.428 4.778 4.350 -0.000 0.000 0.265 117 E C -0.976 175.643 176.600 0.030 0.000 1.069 117 E CA -0.631 55.778 56.400 0.016 0.000 0.893 117 E CB 1.293 30.999 29.700 0.011 0.000 1.076 117 E HN 0.565 nan 8.360 nan 0.000 0.414 118 L N 4.333 125.574 121.223 0.031 0.000 2.401 118 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 118 L C -2.544 174.295 176.870 -0.052 0.000 1.004 118 L CA -2.082 52.781 54.840 0.037 0.000 0.881 118 L CB 1.334 43.438 42.059 0.075 0.000 1.219 118 L HN 0.169 nan 8.230 nan 0.000 0.441 119 P HA 0.126 nan 4.420 nan 0.000 0.267 119 P C -0.885 176.250 177.300 -0.275 0.000 1.200 119 P CA 0.021 63.005 63.100 -0.192 0.000 0.772 119 P CB 0.988 32.636 31.700 -0.087 0.000 0.855 120 I N 3.215 123.418 120.570 -0.611 0.000 2.433 120 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 120 I C 0.017 175.734 176.117 -0.666 0.000 1.001 120 I CA -0.951 60.001 61.300 -0.580 0.000 1.119 120 I CB 0.807 38.287 38.000 -0.867 0.000 1.289 120 I HN 0.307 nan 8.210 nan 0.000 0.438 121 Y N 1.862 121.749 120.300 -0.689 0.000 2.602 121 Y HA 0.396 4.946 4.550 -0.000 0.000 0.342 121 Y C 0.151 175.847 175.900 -0.341 0.000 1.029 121 Y CA -1.627 56.099 58.100 -0.623 0.000 1.080 121 Y CB 0.837 38.575 38.460 -1.205 0.000 1.284 121 Y HN 0.488 nan 8.280 nan 0.000 0.485 122 D N 0.499 120.905 120.400 0.011 0.000 2.312 122 D HA 0.371 5.011 4.640 -0.000 0.000 0.252 122 D C 0.448 176.862 176.300 0.191 0.000 1.150 122 D CA -0.072 53.962 54.000 0.057 0.000 0.870 122 D CB 1.421 42.273 40.800 0.088 0.000 1.153 122 D HN 0.678 nan 8.370 nan 0.000 0.457 123 A N 4.195 127.104 122.820 0.148 0.000 2.258 123 A HA -0.039 4.281 4.320 -0.000 0.000 0.206 123 A C 1.898 179.574 177.584 0.154 0.000 1.222 123 A CA 0.427 52.599 52.037 0.224 0.000 0.822 123 A CB -0.488 18.563 19.000 0.085 0.000 0.804 123 A HN 0.600 nan 8.150 nan 0.000 0.483 124 K N 1.099 121.602 120.400 0.172 0.000 2.052 124 K HA -0.164 4.156 4.320 -0.000 0.000 0.215 124 K C -0.984 175.715 176.600 0.166 0.000 1.053 124 K CA 2.431 58.828 56.287 0.185 0.000 0.934 124 K CB -1.204 31.411 32.500 0.192 0.000 0.717 124 K HN 0.361 nan 8.250 nan 0.000 0.450 125 P HA -0.176 nan 4.420 nan 0.000 0.213 125 P C 1.108 178.430 177.300 0.038 0.000 1.170 125 P CA 1.123 64.289 63.100 0.110 0.000 0.902 125 P CB -0.001 31.773 31.700 0.123 0.000 0.789 126 L N -0.649 120.562 121.223 -0.020 0.000 2.081 126 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 126 L C 2.445 179.264 176.870 -0.085 0.000 1.080 126 L CA 1.804 56.590 54.840 -0.089 0.000 0.754 126 L CB -1.912 40.057 42.059 -0.149 0.000 0.893 126 L HN 0.102 nan 8.230 nan 0.000 0.433 127 Q N -0.949 118.811 119.800 -0.067 0.000 2.046 127 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 127 Q C 1.880 177.865 176.000 -0.025 0.000 0.975 127 Q CA 1.439 57.147 55.803 -0.158 0.000 0.836 127 Q CB -0.215 28.344 28.738 -0.298 0.000 0.896 127 Q HN 0.535 nan 8.270 nan 0.000 0.428 128 D N 0.776 121.256 120.400 0.133 0.000 2.123 128 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 128 D C 1.882 178.240 176.300 0.096 0.000 0.992 128 D CA 1.303 55.418 54.000 0.191 0.000 0.833 128 D CB -0.096 40.805 40.800 0.167 0.000 0.954 128 D HN 0.242 nan 8.370 nan 0.000 0.455 129 A N 1.534 124.377 122.820 0.038 0.000 1.873 129 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 129 A C 2.208 179.773 177.584 -0.033 0.000 1.193 129 A CA 1.473 53.513 52.037 0.006 0.000 0.629 129 A CB -0.961 18.008 19.000 -0.052 0.000 0.826 129 A HN 0.259 nan 8.150 nan 0.000 0.447 130 L N 0.301 121.446 121.223 -0.130 0.000 2.043 130 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 130 L C 2.387 179.158 176.870 -0.166 0.000 1.075 130 L CA 2.244 56.919 54.840 -0.276 0.000 0.752 130 L CB -0.789 41.034 42.059 -0.394 0.000 0.891 130 L HN 0.198 nan 8.230 nan 0.000 0.432 131 V N -0.184 119.716 119.914 -0.024 0.000 2.287 131 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 131 V C 2.650 178.826 176.094 0.137 0.000 1.053 131 V CA 1.926 64.275 62.300 0.082 0.000 1.027 131 V CB -0.882 31.030 31.823 0.148 0.000 0.646 131 V HN 0.461 nan 8.190 nan 0.000 0.447 132 E N -0.599 119.701 120.200 0.165 0.000 2.085 132 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 132 E C 2.067 178.900 176.600 0.389 0.000 0.994 132 E CA 1.847 58.404 56.400 0.263 0.000 0.801 132 E CB -0.380 29.519 29.700 0.331 0.000 0.743 132 E HN 0.766 nan 8.360 nan 0.000 0.453 133 Y N 0.252 120.671 120.300 0.199 0.000 2.133 133 Y HA -0.136 4.413 4.550 -0.001 0.000 0.287 133 Y C 2.228 178.420 175.900 0.487 0.000 1.134 133 Y CA 1.584 59.853 58.100 0.282 0.000 1.133 133 Y CB -0.472 37.987 38.460 -0.001 0.000 0.987 133 Y HN -0.040 nan 8.280 nan 0.000 0.502 134 F N -0.164 119.948 119.950 0.270 0.000 2.206 134 F HA 0.115 4.642 4.527 -0.001 0.000 0.298 134 F C 1.597 177.439 175.800 0.070 0.000 1.090 134 F CA 0.348 58.459 58.000 0.184 0.000 1.323 134 F CB -0.470 38.649 39.000 0.198 0.000 1.028 134 F HN 0.288 nan 8.300 nan 0.000 0.492 135 G N 0.509 109.452 108.800 0.238 0.000 2.685 135 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.387 135 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.387 135 G C -0.489 174.449 174.900 0.063 0.000 1.324 135 G CA -0.512 44.624 45.100 0.060 0.000 0.878 135 G HN 0.398 nan 8.290 nan 0.000 0.527 136 T N -3.223 111.321 114.554 -0.016 0.000 2.905 136 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 136 T C 1.054 175.696 174.700 -0.096 0.000 1.031 136 T CA 0.611 62.696 62.100 -0.024 0.000 1.002 136 T CB 2.076 70.934 68.868 -0.017 0.000 1.200 136 T HN 0.736 nan 8.240 nan 0.000 0.560 137 E N -0.157 119.988 120.200 -0.091 0.000 2.160 137 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 137 E C 1.731 178.260 176.600 -0.119 0.000 0.991 137 E CA 1.572 57.895 56.400 -0.129 0.000 0.810 137 E CB -0.005 29.643 29.700 -0.087 0.000 0.742 137 E HN 0.632 nan 8.360 nan 0.000 0.466 138 Q N 0.468 120.218 119.800 -0.084 0.000 2.084 138 Q HA 0.005 4.344 4.340 -0.000 0.000 0.194 138 Q C 0.444 176.397 176.000 -0.079 0.000 0.969 138 Q CA 0.982 56.742 55.803 -0.071 0.000 0.829 138 Q CB 0.173 28.881 28.738 -0.050 0.000 0.904 138 Q HN 0.013 nan 8.270 nan 0.000 0.464 139 D N 1.045 121.398 120.400 -0.079 0.000 2.639 139 D HA 0.091 4.730 4.640 -0.000 0.000 0.233 139 D C -0.747 175.480 176.300 -0.122 0.000 1.161 139 D CA -0.120 53.823 54.000 -0.096 0.000 1.003 139 D CB 0.065 40.812 40.800 -0.088 0.000 1.034 139 D HN 0.090 nan 8.370 nan 0.000 0.514 140 R N 1.430 121.851 120.500 -0.132 0.000 2.543 140 R HA 0.317 4.656 4.340 -0.000 0.000 0.277 140 R C 1.032 177.263 176.300 -0.115 0.000 1.074 140 R CA 0.204 56.219 56.100 -0.141 0.000 1.076 140 R CB 1.507 31.675 30.300 -0.220 0.000 0.993 140 R HN 0.315 nan 8.270 nan 0.000 0.459 141 R N 0.401 120.862 120.500 -0.065 0.000 2.596 141 R HA 0.237 4.577 4.340 -0.000 0.000 0.106 141 R C 0.111 176.236 176.300 -0.291 0.000 1.264 141 R CA -0.760 55.164 56.100 -0.292 0.000 1.064 141 R CB 0.157 30.208 30.300 -0.415 0.000 0.912 141 R HN 0.505 nan 8.270 nan 0.000 0.396 142 H N 2.047 121.128 119.070 0.019 0.000 2.595 142 H HA 0.133 4.688 4.556 -0.000 0.000 0.264 142 H C -0.696 174.564 175.328 -0.113 0.000 1.503 142 H CA -0.319 55.668 56.048 -0.102 0.000 1.142 142 H CB -0.803 28.719 29.762 -0.400 0.000 1.554 142 H HN 0.281 nan 8.280 nan 0.000 0.501 143 Y N -0.448 119.746 120.300 -0.177 0.000 2.281 143 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 143 Y C -2.413 173.287 175.900 -0.333 0.000 1.304 143 Y CA -3.372 54.477 58.100 -0.417 0.000 1.465 143 Y CB -0.628 37.695 38.460 -0.227 0.000 1.350 143 Y HN -0.043 nan 8.280 nan 0.000 0.575 144 P HA 0.236 nan 4.420 nan 0.000 0.271 144 P C -0.863 176.286 177.300 -0.251 0.000 1.216 144 P CA 0.023 62.970 63.100 -0.254 0.000 0.776 144 P CB 0.605 32.217 31.700 -0.147 0.000 0.881 145 A N 5.312 128.006 122.820 -0.210 0.000 2.565 145 A HA 0.182 4.502 4.320 -0.000 0.000 0.237 145 A C -1.944 175.606 177.584 -0.058 0.000 1.053 145 A CA -0.730 51.208 52.037 -0.166 0.000 0.755 145 A CB -1.214 17.733 19.000 -0.088 0.000 0.980 145 A HN 0.421 nan 8.150 nan 0.000 0.506 146 P HA 0.239 nan 4.420 nan 0.000 0.260 146 P C 0.933 178.242 177.300 0.015 0.000 1.207 146 P CA 1.997 65.119 63.100 0.037 0.000 0.780 146 P CB 0.343 32.077 31.700 0.056 0.000 0.789 147 G N 2.170 110.967 108.800 -0.006 0.000 2.157 147 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 147 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 147 G C 0.438 175.336 174.900 -0.003 0.000 0.982 147 G CA 0.138 45.223 45.100 -0.025 0.000 0.650 147 G HN 0.675 nan 8.290 nan 0.000 0.527 148 S N -0.653 115.055 115.700 0.013 0.000 2.617 148 S HA 0.689 5.158 4.470 -0.000 0.000 0.259 148 S C -0.177 174.466 174.600 0.073 0.000 1.301 148 S CA -0.257 58.006 58.200 0.105 0.000 0.984 148 S CB 0.996 64.229 63.200 0.056 0.000 0.954 148 S HN 0.504 nan 8.310 nan 0.000 0.572 149 F N 0.806 120.760 119.950 0.006 0.000 2.359 149 F HA 0.461 4.988 4.527 -0.001 0.000 0.369 149 F C -0.303 175.510 175.800 0.020 0.000 1.084 149 F CA -1.070 56.937 58.000 0.011 0.000 1.096 149 F CB 0.943 39.947 39.000 0.007 0.000 1.335 149 F HN 0.340 nan 8.300 nan 0.000 0.457 150 I N 4.393 125.033 120.570 0.117 0.000 2.304 150 I HA 0.204 4.373 4.170 -0.000 0.000 0.291 150 I C 0.028 176.216 176.117 0.118 0.000 1.018 150 I CA -0.665 60.705 61.300 0.118 0.000 1.260 150 I CB 1.235 39.288 38.000 0.088 0.000 1.390 150 I HN 0.137 nan 8.210 nan 0.000 0.475 151 V N 7.415 127.408 119.914 0.131 0.000 2.614 151 V HA 0.297 4.416 4.120 -0.000 0.000 0.291 151 V C -0.253 175.936 176.094 0.157 0.000 1.049 151 V CA 0.187 62.542 62.300 0.091 0.000 1.038 151 V CB 1.108 32.937 31.823 0.009 0.000 0.980 151 V HN 0.933 nan 8.190 nan 0.000 0.481 152 C N 5.599 124.966 119.300 0.113 0.000 2.609 152 C HA 0.762 5.222 4.460 -0.000 0.000 0.313 152 C C 0.408 175.445 174.990 0.079 0.000 1.175 152 C CA -0.941 58.163 59.018 0.145 0.000 1.434 152 C CB 1.025 28.799 27.740 0.055 0.000 2.005 152 C HN 1.074 nan 8.230 nan 0.000 0.471 153 A N 4.511 127.398 122.820 0.111 0.000 2.310 153 A HA 0.658 4.978 4.320 -0.000 0.000 0.300 153 A C 0.054 177.565 177.584 -0.122 0.000 1.269 153 A CA -0.027 52.001 52.037 -0.015 0.000 0.909 153 A CB -0.063 18.906 19.000 -0.050 0.000 1.144 153 A HN 0.983 nan 8.150 nan 0.000 0.540 154 N N 1.894 120.542 118.700 -0.086 0.000 2.853 154 N HA 0.632 5.372 4.740 -0.000 0.000 0.258 154 N C -1.281 174.182 175.510 -0.078 0.000 1.444 154 N CA -0.749 52.244 53.050 -0.096 0.000 0.837 154 N CB 1.498 39.942 38.487 -0.071 0.000 1.489 154 N HN 0.431 nan 8.380 nan 0.000 0.529 155 K N -1.497 118.854 120.400 -0.081 0.000 2.607 155 K HA 0.679 4.999 4.320 -0.000 0.000 0.287 155 K C -1.169 175.382 176.600 -0.082 0.000 0.996 155 K CA -0.770 55.471 56.287 -0.075 0.000 0.876 155 K CB 2.433 34.884 32.500 -0.082 0.000 1.496 155 K HN 0.843 nan 8.250 nan 0.000 0.415 156 G N -0.242 108.508 108.800 -0.083 0.000 2.682 156 G HA2 0.675 4.635 3.960 -0.000 0.000 0.303 156 G HA3 0.675 4.635 3.960 -0.000 0.000 0.303 156 G C -1.926 172.914 174.900 -0.100 0.000 1.341 156 G CA -0.440 44.608 45.100 -0.088 0.000 0.784 156 G HN 0.467 nan 8.290 nan 0.000 0.497 157 V N -0.924 118.935 119.914 -0.092 0.000 3.023 157 V HA 0.787 4.907 4.120 -0.000 0.000 0.294 157 V C -1.347 174.716 176.094 -0.051 0.000 1.324 157 V CA -0.255 61.993 62.300 -0.087 0.000 0.979 157 V CB 1.997 33.731 31.823 -0.149 0.000 1.093 157 V HN 1.133 nan 8.190 nan 0.000 0.434 158 T N 5.174 119.709 114.554 -0.032 0.000 2.881 158 T HA 0.934 5.284 4.350 -0.000 0.000 0.290 158 T C -0.507 174.189 174.700 -0.005 0.000 1.000 158 T CA 0.129 62.221 62.100 -0.013 0.000 0.978 158 T CB 1.552 70.413 68.868 -0.012 0.000 0.997 158 T HN 1.495 nan 8.240 nan 0.000 0.443 159 A N 2.159 124.983 122.820 0.007 0.000 2.556 159 A HA 0.818 5.138 4.320 -0.000 0.000 0.294 159 A C -1.152 176.433 177.584 0.003 0.000 1.091 159 A CA -0.845 51.195 52.037 0.005 0.000 0.704 159 A CB 1.659 20.669 19.000 0.017 0.000 1.300 159 A HN 0.775 nan 8.150 nan 0.000 0.406 160 E N 0.706 120.897 120.200 -0.015 0.000 2.179 160 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 160 E C -0.749 175.822 176.600 -0.049 0.000 0.945 160 E CA -0.775 55.613 56.400 -0.020 0.000 0.792 160 E CB 0.985 30.672 29.700 -0.021 0.000 1.125 160 E HN 0.487 nan 8.360 nan 0.000 0.397 161 R N 5.720 126.201 120.500 -0.032 0.000 2.310 161 R HA 0.379 4.719 4.340 -0.000 0.000 0.316 161 R C -2.763 173.527 176.300 -0.016 0.000 1.004 161 R CA -2.157 53.911 56.100 -0.053 0.000 0.900 161 R CB 0.987 31.296 30.300 0.015 0.000 1.152 161 R HN 0.437 nan 8.270 nan 0.000 0.513 162 P HA 0.158 nan 4.420 nan 0.000 0.286 162 P C -0.814 176.500 177.300 0.023 0.000 1.293 162 P CA -0.367 62.731 63.100 -0.005 0.000 0.770 162 P CB 0.629 32.319 31.700 -0.017 0.000 1.206 163 K N 1.566 121.979 120.400 0.022 0.000 2.083 163 K HA 0.072 4.391 4.320 -0.000 0.000 0.246 163 K C 0.146 176.769 176.600 0.038 0.000 1.160 163 K CA 0.379 56.685 56.287 0.032 0.000 1.060 163 K CB -1.078 31.436 32.500 0.022 0.000 1.417 163 K HN 0.396 nan 8.250 nan 0.000 0.329 164 N N 0.248 118.985 118.700 0.062 0.000 2.124 164 N HA -0.299 4.440 4.740 -0.000 0.000 0.216 164 N C -0.388 175.163 175.510 0.069 0.000 0.473 164 N CA 1.666 54.760 53.050 0.073 0.000 4.165 164 N CB -1.129 37.386 38.487 0.047 0.000 0.769 164 N HN 0.657 nan 8.380 nan 0.000 0.240 165 D N 0.685 121.108 120.400 0.039 0.000 7.547 165 D HA -0.178 4.462 4.640 -0.000 0.000 0.125 165 D C 1.045 177.360 176.300 0.025 0.000 1.148 165 D CA 1.029 55.043 54.000 0.023 0.000 0.811 165 D CB -0.042 40.763 40.800 0.008 0.000 1.599 165 D HN 0.555 nan 8.370 nan 0.000 0.920 166 A N 4.230 127.064 122.820 0.023 0.000 1.933 166 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 166 A C 1.219 178.806 177.584 0.005 0.000 1.175 166 A CA 1.437 53.488 52.037 0.023 0.000 0.628 166 A CB -0.103 18.907 19.000 0.016 0.000 0.814 166 A HN 0.665 nan 8.150 nan 0.000 0.444 167 D N -0.526 119.872 120.400 -0.004 0.000 2.383 167 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 167 D C 0.231 176.515 176.300 -0.027 0.000 1.263 167 D CA 0.153 54.145 54.000 -0.015 0.000 0.936 167 D CB -0.072 40.721 40.800 -0.012 0.000 1.053 167 D HN 0.263 nan 8.370 nan 0.000 0.507 168 M N 3.478 123.052 119.600 -0.044 0.000 3.007 168 M HA 0.121 4.601 4.480 -0.000 0.000 0.288 168 M C 0.181 176.437 176.300 -0.073 0.000 1.246 168 M CA -0.529 54.724 55.300 -0.079 0.000 1.040 168 M CB -0.318 32.203 32.600 -0.133 0.000 1.254 168 M HN 0.274 nan 8.290 nan 0.000 0.517 169 K N 0.278 120.649 120.400 -0.049 0.000 2.573 169 K HA -0.250 4.069 4.320 -0.000 0.000 0.146 169 K C -1.737 174.837 176.600 -0.043 0.000 1.388 169 K CA 1.691 57.955 56.287 -0.039 0.000 0.810 169 K CB -1.531 30.948 32.500 -0.035 0.000 0.547 169 K HN 0.251 nan 8.250 nan 0.000 1.018 170 P HA 0.098 nan 4.420 nan 0.000 0.211 170 P C 0.483 177.762 177.300 -0.034 0.000 1.150 170 P CA 1.510 64.591 63.100 -0.031 0.000 0.896 170 P CB 0.166 31.855 31.700 -0.020 0.000 0.764 171 G N 1.440 110.224 108.800 -0.027 0.000 3.541 171 G HA2 0.190 4.150 3.960 -0.000 0.000 0.253 171 G HA3 0.190 4.150 3.960 -0.000 0.000 0.253 171 G C 0.101 174.979 174.900 -0.036 0.000 1.017 171 G CA -0.161 44.926 45.100 -0.022 0.000 1.832 171 G HN 0.311 nan 8.290 nan 0.000 0.649 172 Q N -0.701 119.061 119.800 -0.064 0.000 2.458 172 Q HA 0.790 5.129 4.340 -0.000 0.000 0.282 172 Q C -0.116 175.792 176.000 -0.154 0.000 1.106 172 Q CA -0.944 54.799 55.803 -0.099 0.000 0.814 172 Q CB 2.793 31.461 28.738 -0.116 0.000 1.425 172 Q HN 0.363 nan 8.270 nan 0.000 0.437 173 G N -0.570 108.099 108.800 -0.218 0.000 2.488 173 G HA2 0.299 4.258 3.960 -0.000 0.000 0.301 173 G HA3 0.299 4.258 3.960 -0.000 0.000 0.301 173 G C -1.422 173.252 174.900 -0.376 0.000 1.339 173 G CA -0.461 44.449 45.100 -0.317 0.000 0.803 173 G HN 0.547 nan 8.290 nan 0.000 0.482 174 Y N -0.003 120.327 120.300 0.049 0.000 2.497 174 Y HA 0.481 5.031 4.550 -0.000 0.000 0.265 174 Y C 1.615 177.623 175.900 0.180 0.000 1.111 174 Y CA 0.408 58.560 58.100 0.087 0.000 1.288 174 Y CB 0.992 39.484 38.460 0.053 0.000 1.082 174 Y HN 0.802 nan 8.280 nan 0.000 0.536 175 G N -0.926 108.094 108.800 0.367 0.000 2.660 175 G HA2 0.534 4.493 3.960 -0.000 0.000 0.290 175 G HA3 0.534 4.493 3.960 -0.000 0.000 0.290 175 G C -2.110 173.032 174.900 0.405 0.000 1.432 175 G CA -0.607 44.732 45.100 0.398 0.000 0.807 175 G HN -0.170 nan 8.290 nan 0.000 0.485 176 V N 0.954 121.091 119.914 0.372 0.000 2.925 176 V HA 0.946 5.065 4.120 -0.000 0.000 0.311 176 V C -1.562 174.763 176.094 0.385 0.000 1.104 176 V CA -0.697 61.797 62.300 0.324 0.000 0.954 176 V CB 2.029 33.943 31.823 0.152 0.000 1.022 176 V HN 1.061 nan 8.190 nan 0.000 0.427 177 W N 3.753 125.155 121.300 0.169 0.000 3.031 177 W HA 0.871 5.530 4.660 -0.001 0.000 0.337 177 W C -1.281 175.315 176.519 0.127 0.000 1.187 177 W CA -0.657 56.780 57.345 0.153 0.000 1.166 177 W CB 1.067 30.582 29.460 0.091 0.000 1.437 177 W HN 0.749 nan 8.180 nan 0.000 0.551 178 S N 0.876 116.684 115.700 0.179 0.000 2.546 178 S HA 0.897 5.367 4.470 -0.000 0.000 0.274 178 S C -1.106 173.696 174.600 0.336 0.000 1.121 178 S CA -0.709 57.495 58.200 0.007 0.000 0.887 178 S CB 1.941 65.127 63.200 -0.023 0.000 1.094 178 S HN 1.247 nan 8.310 nan 0.000 0.474 179 A N 1.521 124.494 122.820 0.254 0.000 2.498 179 A HA 0.914 5.233 4.320 -0.000 0.000 0.298 179 A C -1.204 176.416 177.584 0.060 0.000 1.075 179 A CA -0.849 51.368 52.037 0.300 0.000 0.714 179 A CB 1.376 20.752 19.000 0.626 0.000 1.299 179 A HN 1.281 nan 8.150 nan 0.000 0.407 180 I N 0.270 120.810 120.570 -0.049 0.000 2.752 180 I HA 0.747 4.917 4.170 -0.000 0.000 0.295 180 I C -0.745 175.323 176.117 -0.081 0.000 1.219 180 I CA -0.611 60.652 61.300 -0.063 0.000 1.030 180 I CB 2.019 39.967 38.000 -0.087 0.000 1.259 180 I HN 1.028 nan 8.210 nan 0.000 0.423 181 A N 6.795 129.594 122.820 -0.034 0.000 2.422 181 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 181 A C -1.797 175.718 177.584 -0.114 0.000 1.041 181 A CA -0.448 51.540 52.037 -0.082 0.000 0.708 181 A CB 1.624 20.558 19.000 -0.110 0.000 1.257 181 A HN 0.617 nan 8.150 nan 0.000 0.414 182 I N 1.515 121.929 120.570 -0.260 0.000 2.418 182 I HA 0.611 4.780 4.170 -0.000 0.000 0.287 182 I C -0.708 174.983 176.117 -0.710 0.000 1.008 182 I CA -0.214 60.708 61.300 -0.630 0.000 1.104 182 I CB 1.905 39.425 38.000 -0.801 0.000 1.264 182 I HN 0.390 nan 8.210 nan 0.000 0.438 183 S N 7.547 122.768 115.700 -0.800 0.000 2.498 183 S HA 0.599 5.068 4.470 -0.000 0.000 0.317 183 S C -0.742 173.569 174.600 -0.482 0.000 1.090 183 S CA -0.342 57.430 58.200 -0.715 0.000 1.089 183 S CB 0.413 62.886 63.200 -1.213 0.000 0.997 183 S HN 0.366 nan 8.310 nan 0.000 0.470 184 F N 2.103 122.087 119.950 0.055 0.000 2.396 184 F HA 0.579 5.105 4.527 -0.000 0.000 0.343 184 F C 0.921 176.964 175.800 0.404 0.000 1.104 184 F CA -0.784 57.307 58.000 0.152 0.000 1.161 184 F CB 0.586 39.583 39.000 -0.005 0.000 1.146 184 F HN 0.621 nan 8.300 nan 0.000 0.522 185 A N 3.664 126.754 122.820 0.450 0.000 2.351 185 A HA 0.301 4.621 4.320 -0.000 0.000 0.257 185 A C 1.202 178.864 177.584 0.131 0.000 1.087 185 A CA -0.533 51.584 52.037 0.132 0.000 0.798 185 A CB 0.488 19.481 19.000 -0.011 0.000 1.033 185 A HN 0.957 nan 8.150 nan 0.000 0.488 186 K N -0.058 120.369 120.400 0.045 0.000 2.057 186 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 186 K C -0.168 176.456 176.600 0.039 0.000 1.050 186 K CA 1.679 57.999 56.287 0.054 0.000 0.935 186 K CB 0.070 32.581 32.500 0.019 0.000 0.715 186 K HN 0.758 nan 8.250 nan 0.000 0.439 187 D N -0.107 120.303 120.400 0.016 0.000 2.462 187 D HA 0.157 4.796 4.640 -0.000 0.000 0.249 187 D C -2.284 174.031 176.300 0.024 0.000 1.117 187 D CA -2.548 51.463 54.000 0.018 0.000 0.900 187 D CB 1.394 42.199 40.800 0.009 0.000 1.039 187 D HN -0.198 nan 8.370 nan 0.000 0.516 188 P HA -0.098 nan 4.420 nan 0.000 0.226 188 P C 1.153 178.474 177.300 0.035 0.000 1.146 188 P CA 1.047 64.180 63.100 0.055 0.000 0.773 188 P CB 0.138 31.879 31.700 0.068 0.000 0.772 189 T N -4.651 109.916 114.554 0.022 0.000 3.088 189 T HA 0.108 4.457 4.350 -0.000 0.000 0.259 189 T C 1.428 176.133 174.700 0.007 0.000 1.122 189 T CA 0.734 62.842 62.100 0.014 0.000 1.095 189 T CB -0.206 68.668 68.868 0.010 0.000 0.930 189 T HN 0.126 nan 8.240 nan 0.000 0.508 190 K N 0.291 120.694 120.400 0.005 0.000 2.353 190 K HA 0.207 4.527 4.320 -0.000 0.000 0.206 190 K C -0.258 176.334 176.600 -0.013 0.000 1.191 190 K CA 0.030 56.315 56.287 -0.003 0.000 0.897 190 K CB 0.536 33.039 32.500 0.005 0.000 1.283 190 K HN 0.301 nan 8.250 nan 0.000 0.477 191 D N 1.504 121.897 120.400 -0.013 0.000 2.175 191 D HA 0.090 4.730 4.640 -0.000 0.000 0.248 191 D C -0.568 175.744 176.300 0.020 0.000 1.047 191 D CA -0.022 53.962 54.000 -0.025 0.000 0.883 191 D CB 1.995 42.744 40.800 -0.085 0.000 1.180 191 D HN -0.074 nan 8.370 nan 0.000 0.438 192 S N 0.895 116.619 115.700 0.040 0.000 2.610 192 S HA 0.287 4.756 4.470 -0.000 0.000 0.273 192 S C 0.137 174.883 174.600 0.243 0.000 1.274 192 S CA -0.548 57.722 58.200 0.117 0.000 1.023 192 S CB 0.721 63.969 63.200 0.081 0.000 0.962 192 S HN 0.296 nan 8.310 nan 0.000 0.523 193 S N 3.251 119.090 115.700 0.232 0.000 2.592 193 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 193 S C -0.130 174.567 174.600 0.162 0.000 1.326 193 S CA -0.458 57.875 58.200 0.222 0.000 1.024 193 S CB 0.560 63.795 63.200 0.058 0.000 0.921 193 S HN 0.791 nan 8.310 nan 0.000 0.527 194 M N 2.803 122.404 119.600 0.003 0.000 2.464 194 M HA 0.569 5.048 4.480 -0.000 0.000 0.308 194 M C -1.991 174.032 176.300 -0.462 0.000 1.127 194 M CA -0.580 54.633 55.300 -0.144 0.000 0.913 194 M CB 0.952 33.599 32.600 0.078 0.000 1.689 194 M HN 0.485 nan 8.290 nan 0.000 0.445 195 F N 2.929 122.681 119.950 -0.330 0.000 2.399 195 F HA 0.673 5.199 4.527 -0.001 0.000 0.334 195 F C -0.389 175.228 175.800 -0.306 0.000 1.097 195 F CA -0.431 57.387 58.000 -0.303 0.000 1.076 195 F CB 1.941 40.798 39.000 -0.238 0.000 1.162 195 F HN 0.250 nan 8.300 nan 0.000 0.495 196 V N 2.723 122.633 119.914 -0.006 0.000 2.567 196 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 196 V C -0.662 175.417 176.094 -0.025 0.000 1.047 196 V CA -0.967 61.300 62.300 -0.056 0.000 0.880 196 V CB 1.478 33.253 31.823 -0.079 0.000 1.009 196 V HN 0.730 nan 8.190 nan 0.000 0.429 197 E N 2.713 122.892 120.200 -0.035 0.000 2.299 197 E HA 0.803 5.153 4.350 -0.000 0.000 0.260 197 E C -1.334 175.258 176.600 -0.013 0.000 0.944 197 E CA -0.852 55.528 56.400 -0.033 0.000 0.815 197 E CB 2.535 32.188 29.700 -0.078 0.000 1.252 197 E HN 0.638 nan 8.360 nan 0.000 0.418 198 D N -0.887 119.506 120.400 -0.011 0.000 2.653 198 D HA 0.667 5.306 4.640 -0.000 0.000 0.258 198 D C -1.954 174.200 176.300 -0.243 0.000 1.252 198 D CA -0.356 53.619 54.000 -0.042 0.000 0.777 198 D CB 2.003 42.877 40.800 0.125 0.000 1.339 198 D HN 0.539 nan 8.370 nan 0.000 0.422 199 A N -0.198 122.304 122.820 -0.530 0.000 2.586 199 A HA 0.917 5.237 4.320 -0.000 0.000 0.290 199 A C -0.581 176.298 177.584 -1.174 0.000 1.086 199 A CA 0.048 51.491 52.037 -0.989 0.000 0.665 199 A CB 1.514 20.223 19.000 -0.486 0.000 1.279 199 A HN 0.994 nan 8.150 nan 0.000 0.423 200 G N -1.393 106.526 108.800 -1.468 0.000 2.441 200 G HA2 0.627 4.587 3.960 -0.000 0.000 0.294 200 G HA3 0.627 4.587 3.960 -0.000 0.000 0.294 200 G C -1.684 173.091 174.900 -0.207 0.000 1.393 200 G CA 0.070 44.837 45.100 -0.555 0.000 0.796 200 G HN 1.385 nan 8.290 nan 0.000 0.494 201 V N 0.417 120.487 119.914 0.260 0.000 2.612 201 V HA 0.629 4.748 4.120 -0.000 0.000 0.301 201 V C -0.389 176.077 176.094 0.621 0.000 1.046 201 V CA -0.649 61.858 62.300 0.345 0.000 0.946 201 V CB 1.987 33.914 31.823 0.173 0.000 1.003 201 V HN 0.710 nan 8.190 nan 0.000 0.459 202 W N 2.433 123.910 121.300 0.294 0.000 2.551 202 W HA 0.404 5.064 4.660 -0.000 0.000 0.330 202 W C 0.381 176.982 176.519 0.136 0.000 1.063 202 W CA -0.759 56.718 57.345 0.220 0.000 1.222 202 W CB 2.095 31.688 29.460 0.221 0.000 1.349 202 W HN 0.640 nan 8.180 nan 0.000 0.536 203 E N 1.721 121.428 120.200 -0.822 0.000 2.389 203 E HA -0.008 4.342 4.350 -0.000 0.000 0.199 203 E C 0.826 177.169 176.600 -0.429 0.000 0.978 203 E CA 0.518 56.558 56.400 -0.600 0.000 0.912 203 E CB 0.679 30.084 29.700 -0.493 0.000 0.907 203 E HN 0.361 nan 8.360 nan 0.000 0.494 204 T N -0.049 113.921 114.554 -0.973 0.000 2.794 204 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 204 T C -2.069 172.520 174.700 -0.185 0.000 0.987 204 T CA -2.258 59.599 62.100 -0.406 0.000 0.993 204 T CB 2.457 71.130 68.868 -0.325 0.000 0.939 204 T HN -0.252 nan 8.240 nan 0.000 0.449 205 P HA -0.075 nan 4.420 nan 0.000 0.236 205 P C 0.247 177.535 177.300 -0.020 0.000 1.172 205 P CA 0.239 63.168 63.100 -0.285 0.000 0.759 205 P CB 0.046 31.352 31.700 -0.656 0.000 0.843 206 N N 1.487 120.208 118.700 0.035 0.000 2.549 206 N HA -0.039 4.700 4.740 -0.000 0.000 0.267 206 N C 1.192 176.813 175.510 0.184 0.000 1.182 206 N CA 0.136 53.237 53.050 0.086 0.000 1.019 206 N CB 0.146 38.670 38.487 0.061 0.000 1.380 206 N HN 0.217 nan 8.380 nan 0.000 0.505 207 E N 2.564 122.830 120.200 0.110 0.000 2.049 207 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 207 E C 0.885 177.424 176.600 -0.101 0.000 1.007 207 E CA 1.800 58.206 56.400 0.011 0.000 0.809 207 E CB -0.069 29.650 29.700 0.031 0.000 0.749 207 E HN 0.625 nan 8.360 nan 0.000 0.450 208 D N -0.135 120.238 120.400 -0.045 0.000 2.149 208 D HA -0.273 4.367 4.640 -0.000 0.000 0.194 208 D C 1.916 178.166 176.300 -0.084 0.000 1.001 208 D CA 1.853 55.815 54.000 -0.063 0.000 0.849 208 D CB -0.145 40.641 40.800 -0.023 0.000 0.939 208 D HN 0.245 nan 8.370 nan 0.000 0.449 209 E N 0.197 120.388 120.200 -0.015 0.000 2.007 209 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 209 E C 2.066 178.584 176.600 -0.136 0.000 0.999 209 E CA 1.002 57.416 56.400 0.023 0.000 0.811 209 E CB -1.079 28.738 29.700 0.194 0.000 0.762 209 E HN 0.333 nan 8.360 nan 0.000 0.450 210 L N 0.762 121.823 121.223 -0.271 0.000 2.095 210 L HA -0.285 4.054 4.340 -0.000 0.000 0.229 210 L C 2.357 178.743 176.870 -0.807 0.000 1.097 210 L CA 2.297 56.511 54.840 -1.043 0.000 0.813 210 L CB -1.078 40.302 42.059 -1.131 0.000 0.907 210 L HN 0.386 nan 8.230 nan 0.000 0.445 211 L N -1.035 119.842 121.223 -0.575 0.000 2.043 211 L HA -0.272 4.067 4.340 -0.000 0.000 0.212 211 L C 2.552 179.192 176.870 -0.384 0.000 1.075 211 L CA 2.094 56.648 54.840 -0.477 0.000 0.752 211 L CB -1.061 40.811 42.059 -0.312 0.000 0.891 211 L HN 0.496 nan 8.230 nan 0.000 0.432 212 E N -0.149 119.890 120.200 -0.269 0.000 2.070 212 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 212 E C 2.221 178.708 176.600 -0.188 0.000 1.004 212 E CA 1.574 57.868 56.400 -0.176 0.000 0.805 212 E CB -0.272 29.370 29.700 -0.097 0.000 0.744 212 E HN 0.384 nan 8.360 nan 0.000 0.451 213 Y N 0.706 120.738 120.300 -0.447 0.000 2.053 213 Y HA -0.263 4.287 4.550 -0.000 0.000 0.277 213 Y C 1.885 177.444 175.900 -0.569 0.000 1.159 213 Y CA 1.617 59.421 58.100 -0.494 0.000 1.125 213 Y CB -0.841 37.152 38.460 -0.779 0.000 0.969 213 Y HN 0.106 nan 8.280 nan 0.000 0.492 214 L N 0.644 121.369 121.223 -0.830 0.000 1.990 214 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 214 L C 2.483 178.946 176.870 -0.678 0.000 1.072 214 L CA 2.299 56.458 54.840 -1.135 0.000 0.755 214 L CB -1.545 39.656 42.059 -1.430 0.000 0.889 214 L HN 0.211 nan 8.230 nan 0.000 0.432 215 E N -0.506 119.446 120.200 -0.413 0.000 2.284 215 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 215 E C 2.069 178.611 176.600 -0.097 0.000 1.008 215 E CA 1.321 57.631 56.400 -0.150 0.000 0.829 215 E CB -0.462 29.170 29.700 -0.114 0.000 0.744 215 E HN 0.461 nan 8.360 nan 0.000 0.491 216 G N -0.652 108.043 108.800 -0.177 0.000 2.576 216 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.210 216 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.210 216 G C 1.406 176.231 174.900 -0.124 0.000 1.143 216 G CA 0.012 45.036 45.100 -0.127 0.000 0.819 216 G HN 0.039 nan 8.290 nan 0.000 0.534 217 R N 1.051 121.389 120.500 -0.271 0.000 2.153 217 R HA -0.101 4.239 4.340 -0.000 0.000 0.252 217 R C 2.437 178.760 176.300 0.037 0.000 1.158 217 R CA 1.072 57.036 56.100 -0.228 0.000 0.975 217 R CB -0.836 29.179 30.300 -0.474 0.000 0.871 217 R HN 0.387 nan 8.270 nan 0.000 0.450 218 R N 0.660 121.259 120.500 0.165 0.000 2.115 218 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 218 R C 2.260 178.731 176.300 0.285 0.000 1.133 218 R CA 1.482 57.741 56.100 0.265 0.000 0.935 218 R CB -0.288 30.224 30.300 0.352 0.000 0.853 218 R HN 0.135 nan 8.270 nan 0.000 0.433 219 K N 0.245 120.799 120.400 0.257 0.000 2.089 219 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 219 K C 2.085 178.757 176.600 0.119 0.000 1.048 219 K CA 1.613 57.990 56.287 0.150 0.000 0.926 219 K CB -0.357 32.030 32.500 -0.188 0.000 0.714 219 K HN 0.240 nan 8.250 nan 0.000 0.448 220 A N 1.174 124.038 122.820 0.072 0.000 1.877 220 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 220 A C 2.282 179.920 177.584 0.090 0.000 1.186 220 A CA 1.758 53.834 52.037 0.065 0.000 0.620 220 A CB -0.414 18.611 19.000 0.042 0.000 0.822 220 A HN 0.219 nan 8.150 nan 0.000 0.443 221 M N -0.680 118.982 119.600 0.104 0.000 2.077 221 M HA -0.120 4.359 4.480 -0.000 0.000 0.261 221 M C 2.584 178.929 176.300 0.074 0.000 1.070 221 M CA 1.381 56.733 55.300 0.086 0.000 1.125 221 M CB -0.550 32.102 32.600 0.086 0.000 1.339 221 M HN 0.467 nan 8.290 nan 0.000 0.409 222 A N 0.527 123.412 122.820 0.109 0.000 1.997 222 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 222 A C 2.071 179.722 177.584 0.110 0.000 1.172 222 A CA 2.328 54.427 52.037 0.104 0.000 0.645 222 A CB -0.648 18.489 19.000 0.228 0.000 0.813 222 A HN 0.372 nan 8.150 nan 0.000 0.454 223 K N 0.528 120.997 120.400 0.116 0.000 1.984 223 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 223 K C 2.390 179.045 176.600 0.092 0.000 1.046 223 K CA 1.971 58.320 56.287 0.103 0.000 0.934 223 K CB -0.432 32.120 32.500 0.086 0.000 0.717 223 K HN 0.559 nan 8.250 nan 0.000 0.438 224 S N 0.744 116.490 115.700 0.077 0.000 2.359 224 S HA -0.208 4.261 4.470 -0.000 0.000 0.224 224 S C 2.099 176.740 174.600 0.069 0.000 1.035 224 S CA 1.598 59.839 58.200 0.068 0.000 1.018 224 S CB -0.938 62.295 63.200 0.056 0.000 0.876 224 S HN 0.338 nan 8.310 nan 0.000 0.448 225 I N 2.811 123.408 120.570 0.044 0.000 2.113 225 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 225 I C 3.125 179.312 176.117 0.118 0.000 1.064 225 I CA 1.565 62.875 61.300 0.015 0.000 1.320 225 I CB -0.913 37.048 38.000 -0.064 0.000 1.028 225 I HN 0.452 nan 8.210 nan 0.000 0.406 226 A N 0.251 123.157 122.820 0.144 0.000 1.908 226 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 226 A C 2.191 179.906 177.584 0.217 0.000 1.181 226 A CA 1.994 54.164 52.037 0.222 0.000 0.627 226 A CB -0.685 18.429 19.000 0.190 0.000 0.818 226 A HN 0.489 nan 8.150 nan 0.000 0.445 227 E N -0.841 119.450 120.200 0.150 0.000 2.038 227 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 227 E C 2.143 178.810 176.600 0.111 0.000 1.000 227 E CA 1.496 57.966 56.400 0.117 0.000 0.803 227 E CB -0.410 29.343 29.700 0.089 0.000 0.750 227 E HN 0.693 nan 8.360 nan 0.000 0.448 228 C N 0.351 119.729 119.300 0.130 0.000 2.413 228 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 228 C C 2.770 177.868 174.990 0.180 0.000 1.228 228 C CA 1.042 60.150 59.018 0.149 0.000 1.731 228 C CB -1.486 26.357 27.740 0.172 0.000 2.042 228 C HN 0.692 nan 8.230 nan 0.000 0.468 229 G N -0.120 108.859 108.800 0.299 0.000 2.513 229 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.219 229 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.219 229 G C 1.461 176.388 174.900 0.046 0.000 1.160 229 G CA 1.610 46.919 45.100 0.348 0.000 0.767 229 G HN 0.666 nan 8.290 nan 0.000 0.571 230 Q N 0.553 120.336 119.800 -0.028 0.000 2.061 230 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 230 Q C 2.071 177.939 176.000 -0.220 0.000 0.984 230 Q CA 2.154 57.755 55.803 -0.337 0.000 0.846 230 Q CB -0.402 28.305 28.738 -0.050 0.000 0.902 230 Q HN 0.423 nan 8.270 nan 0.000 0.421 231 D N -0.444 119.905 120.400 -0.085 0.000 2.158 231 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 231 D C 0.885 177.065 176.300 -0.201 0.000 0.995 231 D CA 1.690 55.634 54.000 -0.092 0.000 0.846 231 D CB -0.093 40.698 40.800 -0.015 0.000 0.941 231 D HN 0.469 nan 8.370 nan 0.000 0.456 232 A N -0.655 122.058 122.820 -0.178 0.000 2.508 232 A HA 0.121 4.440 4.320 -0.000 0.000 0.257 232 A C -0.331 177.103 177.584 -0.250 0.000 1.226 232 A CA -0.195 51.694 52.037 -0.246 0.000 0.947 232 A CB -0.106 18.828 19.000 -0.110 0.000 1.079 232 A HN 0.132 nan 8.150 nan 0.000 0.531 233 H N -1.376 117.443 119.070 -0.419 0.000 2.839 233 H HA -0.183 4.373 4.556 -0.001 0.000 0.298 233 H C 0.429 175.773 175.328 0.026 0.000 1.224 233 H CA 0.187 55.915 56.048 -0.533 0.000 1.144 233 H CB -2.281 27.242 29.762 -0.399 0.000 1.372 233 H HN 0.798 nan 8.280 nan 0.000 0.408 234 A N 0.107 123.007 122.820 0.133 0.000 2.304 234 A HA 0.741 5.061 4.320 -0.000 0.000 0.301 234 A C 0.217 177.832 177.584 0.051 0.000 1.132 234 A CA 0.028 52.067 52.037 0.004 0.000 0.819 234 A CB 1.119 20.030 19.000 -0.149 0.000 1.094 234 A HN 0.273 nan 8.150 nan 0.000 0.492 235 S N 0.667 116.215 115.700 -0.254 0.000 2.647 235 S HA 0.663 5.132 4.470 -0.000 0.000 0.300 235 S C -1.018 173.337 174.600 -0.409 0.000 1.129 235 S CA -0.305 57.779 58.200 -0.194 0.000 1.029 235 S CB 0.564 63.721 63.200 -0.071 0.000 1.007 235 S HN 0.466 nan 8.310 nan 0.000 0.484 236 F N 1.802 121.826 119.950 0.123 0.000 2.457 236 F HA 0.510 5.037 4.527 -0.001 0.000 0.330 236 F C 1.582 177.440 175.800 0.097 0.000 1.069 236 F CA -0.987 57.078 58.000 0.110 0.000 1.009 236 F CB 1.043 40.097 39.000 0.091 0.000 1.276 236 F HN 0.634 nan 8.300 nan 0.000 0.492 237 E N -0.813 119.586 120.200 0.331 0.000 2.306 237 E HA 0.201 4.551 4.350 -0.000 0.000 0.201 237 E C 0.168 176.915 176.600 0.245 0.000 0.874 237 E CA 0.379 56.917 56.400 0.231 0.000 0.972 237 E CB 0.102 29.918 29.700 0.194 0.000 0.957 237 E HN 0.451 nan 8.360 nan 0.000 0.492 238 S N -0.931 114.956 115.700 0.313 0.000 2.874 238 S HA 0.781 5.251 4.470 -0.000 0.000 0.318 238 S C -0.317 174.388 174.600 0.175 0.000 1.109 238 S CA -0.415 57.945 58.200 0.266 0.000 0.878 238 S CB 1.530 64.969 63.200 0.398 0.000 1.307 238 S HN 0.151 nan 8.310 nan 0.000 0.592 239 S N -0.241 115.472 115.700 0.023 0.000 2.605 239 S HA 0.422 4.891 4.470 -0.000 0.000 0.324 239 S C -2.547 171.937 174.600 -0.194 0.000 0.978 239 S CA -0.580 57.589 58.200 -0.052 0.000 0.864 239 S CB -0.038 63.067 63.200 -0.158 0.000 1.095 239 S HN 0.632 nan 8.310 nan 0.000 0.460 240 W N 4.957 126.134 121.300 -0.205 0.000 2.702 240 W HA 0.789 5.448 4.660 -0.000 0.000 0.331 240 W C -0.345 176.061 176.519 -0.189 0.000 1.049 240 W CA -0.757 56.505 57.345 -0.139 0.000 1.230 240 W CB 0.909 30.279 29.460 -0.150 0.000 1.408 240 W HN 0.481 nan 8.180 nan 0.000 0.492 241 I N 2.634 123.182 120.570 -0.038 0.000 2.619 241 I HA 0.824 4.994 4.170 -0.000 0.000 0.292 241 I C 0.356 176.247 176.117 -0.376 0.000 1.100 241 I CA -0.898 60.280 61.300 -0.204 0.000 1.043 241 I CB 2.077 39.934 38.000 -0.239 0.000 1.239 241 I HN 0.559 nan 8.210 nan 0.000 0.420 242 G N 3.718 112.209 108.800 -0.515 0.000 2.949 242 G HA2 0.881 4.841 3.960 -0.000 0.000 0.285 242 G HA3 0.881 4.841 3.960 -0.000 0.000 0.285 242 G C -1.531 172.881 174.900 -0.813 0.000 1.395 242 G CA -0.458 44.292 45.100 -0.584 0.000 0.901 242 G HN 0.416 nan 8.290 nan 0.000 0.519 243 F N -1.370 118.652 119.950 0.119 0.000 2.869 243 F HA 0.851 5.378 4.527 -0.000 0.000 0.325 243 F C 0.147 176.061 175.800 0.190 0.000 1.184 243 F CA -0.845 57.256 58.000 0.169 0.000 0.951 243 F CB 1.938 41.060 39.000 0.205 0.000 1.421 243 F HN 0.814 nan 8.300 nan 0.000 0.501 244 A N 0.572 123.675 122.820 0.472 0.000 2.540 244 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 244 A C -2.155 175.656 177.584 0.378 0.000 1.056 244 A CA -0.675 51.556 52.037 0.324 0.000 0.700 244 A CB 1.053 20.168 19.000 0.193 0.000 1.280 244 A HN 1.118 nan 8.150 nan 0.000 0.398 245 Y N -0.907 119.519 120.300 0.211 0.000 2.689 245 Y HA 0.929 5.479 4.550 -0.000 0.000 0.333 245 Y C -0.534 175.453 175.900 0.146 0.000 1.190 245 Y CA -0.551 57.664 58.100 0.192 0.000 1.063 245 Y CB 1.445 39.991 38.460 0.143 0.000 1.294 245 Y HN 1.036 nan 8.280 nan 0.000 0.466 246 T N 2.546 117.318 114.554 0.363 0.000 3.128 246 T HA 0.419 4.769 4.350 -0.000 0.000 0.363 246 T C -1.826 173.062 174.700 0.315 0.000 1.610 246 T CA -0.828 61.405 62.100 0.222 0.000 1.126 246 T CB 0.757 69.675 68.868 0.084 0.000 1.416 246 T HN 0.684 nan 8.240 nan 0.000 0.480 247 M N 4.204 123.972 119.600 0.280 0.000 2.113 247 M HA 0.459 4.939 4.480 -0.000 0.000 0.352 247 M C -0.294 176.118 176.300 0.187 0.000 1.170 247 M CA -0.556 54.901 55.300 0.262 0.000 1.053 247 M CB 0.444 33.190 32.600 0.243 0.000 1.601 247 M HN 0.594 nan 8.290 nan 0.000 0.459 248 M N 1.727 121.436 119.600 0.182 0.000 2.235 248 M HA 0.232 4.712 4.480 -0.000 0.000 0.351 248 M C 0.373 176.748 176.300 0.125 0.000 1.178 248 M CA -0.029 55.348 55.300 0.129 0.000 1.143 248 M CB 0.266 32.929 32.600 0.105 0.000 1.530 248 M HN 0.449 nan 8.290 nan 0.000 0.461 249 E N 3.321 123.576 120.200 0.092 0.000 2.392 249 E HA 0.256 4.606 4.350 -0.000 0.000 0.259 249 E C -2.363 174.285 176.600 0.080 0.000 1.108 249 E CA -1.450 55.000 56.400 0.083 0.000 0.916 249 E CB 0.477 30.212 29.700 0.059 0.000 0.989 249 E HN 0.286 nan 8.360 nan 0.000 0.432 250 P HA 0.061 nan 4.420 nan 0.000 0.262 250 P C -0.110 177.218 177.300 0.046 0.000 1.199 250 P CA 1.384 64.526 63.100 0.070 0.000 0.763 250 P CB 0.490 32.230 31.700 0.065 0.000 0.790 251 G N 2.108 110.930 108.800 0.037 0.000 2.141 251 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 251 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 251 G C -0.043 174.871 174.900 0.024 0.000 0.984 251 G CA -0.442 44.673 45.100 0.024 0.000 0.660 251 G HN 0.548 nan 8.290 nan 0.000 0.525 252 Q N -0.434 119.386 119.800 0.033 0.000 2.293 252 Q HA 0.665 5.004 4.340 -0.000 0.000 0.261 252 Q C -0.413 175.606 176.000 0.033 0.000 0.960 252 Q CA -0.880 54.943 55.803 0.034 0.000 0.882 252 Q CB 2.218 30.982 28.738 0.044 0.000 1.275 252 Q HN 0.346 nan 8.270 nan 0.000 0.445 253 I N 1.463 122.048 120.570 0.025 0.000 2.395 253 I HA 0.382 4.551 4.170 -0.000 0.000 0.289 253 I C 0.019 176.154 176.117 0.031 0.000 1.023 253 I CA 0.265 61.578 61.300 0.022 0.000 1.350 253 I CB 1.042 39.049 38.000 0.012 0.000 1.409 253 I HN 0.618 nan 8.210 nan 0.000 0.507 254 G N 5.077 113.900 108.800 0.039 0.000 2.420 254 G HA2 0.350 4.310 3.960 -0.000 0.000 0.331 254 G HA3 0.350 4.310 3.960 -0.000 0.000 0.331 254 G C -1.121 173.799 174.900 0.033 0.000 1.168 254 G CA -0.484 44.645 45.100 0.049 0.000 0.936 254 G HN 0.539 nan 8.290 nan 0.000 0.479 255 N N 0.161 118.878 118.700 0.028 0.000 2.504 255 N HA 0.530 5.270 4.740 -0.000 0.000 0.280 255 N C -0.716 174.801 175.510 0.010 0.000 1.052 255 N CA -0.370 52.685 53.050 0.009 0.000 0.887 255 N CB 1.868 40.357 38.487 0.002 0.000 1.323 255 N HN 0.652 nan 8.380 nan 0.000 0.509 256 A N 4.188 127.005 122.820 -0.006 0.000 2.276 256 A HA 0.700 5.019 4.320 -0.000 0.000 0.316 256 A C 0.035 177.593 177.584 -0.042 0.000 1.229 256 A CA -0.634 51.398 52.037 -0.008 0.000 0.851 256 A CB 0.062 19.052 19.000 -0.016 0.000 1.165 256 A HN 0.663 nan 8.150 nan 0.000 0.513 257 I N -0.379 120.176 120.570 -0.026 0.000 2.608 257 I HA 0.794 4.963 4.170 -0.000 0.000 0.295 257 I C -0.425 175.662 176.117 -0.049 0.000 1.049 257 I CA -0.510 60.764 61.300 -0.044 0.000 1.063 257 I CB 2.472 40.451 38.000 -0.035 0.000 1.248 257 I HN 0.418 nan 8.210 nan 0.000 0.424 258 T N 4.894 119.404 114.554 -0.073 0.000 2.812 258 T HA 0.665 5.015 4.350 -0.000 0.000 0.282 258 T C -1.332 173.296 174.700 -0.120 0.000 0.990 258 T CA -0.504 61.541 62.100 -0.092 0.000 0.960 258 T CB 1.429 70.245 68.868 -0.086 0.000 0.948 258 T HN 0.864 nan 8.240 nan 0.000 0.438 259 V N 3.827 123.650 119.914 -0.151 0.000 2.852 259 V HA 0.859 4.979 4.120 -0.000 0.000 0.300 259 V C -1.310 174.636 176.094 -0.247 0.000 1.205 259 V CA -0.430 61.768 62.300 -0.170 0.000 0.940 259 V CB 1.556 33.324 31.823 -0.092 0.000 1.047 259 V HN 1.220 nan 8.190 nan 0.000 0.429 260 A N 8.890 131.489 122.820 -0.367 0.000 2.258 260 A HA 0.971 5.291 4.320 -0.000 0.000 0.316 260 A C -2.854 174.543 177.584 -0.311 0.000 1.279 260 A CA -1.646 50.066 52.037 -0.542 0.000 0.876 260 A CB 1.232 19.460 19.000 -1.287 0.000 1.170 260 A HN 0.723 nan 8.150 nan 0.000 0.520 261 P HA 0.471 nan 4.420 nan 0.000 0.287 261 P C -1.582 175.671 177.300 -0.079 0.000 1.270 261 P CA -0.371 62.738 63.100 0.015 0.000 0.844 261 P CB 1.022 32.798 31.700 0.127 0.000 1.068 262 Y N 0.765 121.101 120.300 0.060 0.000 2.376 262 Y HA 0.366 4.916 4.550 -0.001 0.000 0.326 262 Y C 0.705 176.654 175.900 0.081 0.000 0.970 262 Y CA -0.581 57.562 58.100 0.072 0.000 1.248 262 Y CB 1.420 39.919 38.460 0.065 0.000 1.117 262 Y HN 0.183 nan 8.280 nan 0.000 0.476 263 V N -0.649 119.382 119.914 0.194 0.000 3.182 263 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 263 V C -0.233 175.929 176.094 0.113 0.000 1.221 263 V CA -1.183 61.210 62.300 0.155 0.000 1.060 263 V CB 1.802 33.728 31.823 0.173 0.000 1.164 263 V HN 0.555 nan 8.190 nan 0.000 0.466 264 S N 0.430 116.187 115.700 0.095 0.000 2.536 264 S HA 0.808 5.278 4.470 -0.000 0.000 0.298 264 S C -0.747 173.901 174.600 0.081 0.000 1.083 264 S CA -0.859 57.382 58.200 0.069 0.000 0.995 264 S CB 1.349 64.583 63.200 0.057 0.000 1.058 264 S HN 0.827 nan 8.310 nan 0.000 0.488 265 L N 2.440 123.703 121.223 0.067 0.000 2.325 265 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 265 L C -1.896 175.015 176.870 0.068 0.000 1.054 265 L CA -1.950 52.953 54.840 0.105 0.000 0.804 265 L CB 0.465 42.571 42.059 0.078 0.000 1.200 265 L HN 0.536 nan 8.230 nan 0.000 0.436 266 P HA 0.209 nan 4.420 nan 0.000 0.276 266 P C 0.718 178.016 177.300 -0.003 0.000 1.252 266 P CA -0.607 62.499 63.100 0.009 0.000 0.802 266 P CB 1.590 33.283 31.700 -0.012 0.000 1.035 267 I N 1.751 122.324 120.570 0.005 0.000 2.133 267 I HA -0.232 3.938 4.170 -0.000 0.000 0.238 267 I C 1.806 177.931 176.117 0.014 0.000 1.074 267 I CA 2.111 63.419 61.300 0.013 0.000 1.342 267 I CB -1.719 36.291 38.000 0.017 0.000 1.053 267 I HN 0.476 nan 8.210 nan 0.000 0.404 268 D N 0.576 120.985 120.400 0.016 0.000 2.311 268 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 268 D C 1.850 178.172 176.300 0.036 0.000 0.972 268 D CA 1.179 55.204 54.000 0.041 0.000 0.887 268 D CB -0.441 40.408 40.800 0.082 0.000 0.915 268 D HN 0.385 nan 8.370 nan 0.000 0.497 269 S N -0.220 115.419 115.700 -0.102 0.000 2.562 269 S HA 0.063 4.533 4.470 -0.000 0.000 0.221 269 S C 0.698 175.454 174.600 0.260 0.000 0.975 269 S CA -0.419 57.721 58.200 -0.100 0.000 0.918 269 S CB -0.502 62.323 63.200 -0.625 0.000 0.772 269 S HN 0.305 nan 8.310 nan 0.000 0.531 270 I N 2.406 123.064 120.570 0.146 0.000 2.355 270 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 270 I C -2.866 173.323 176.117 0.120 0.000 0.999 270 I CA -2.747 58.650 61.300 0.162 0.000 1.163 270 I CB 1.607 39.660 38.000 0.088 0.000 1.316 270 I HN -0.139 nan 8.210 nan 0.000 0.454 271 P HA 0.107 nan 4.420 nan 0.000 0.267 271 P C 0.771 178.099 177.300 0.047 0.000 1.209 271 P CA 0.349 63.490 63.100 0.068 0.000 0.763 271 P CB 0.718 32.462 31.700 0.073 0.000 0.816 272 G N 2.524 111.339 108.800 0.025 0.000 2.283 272 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.280 272 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.280 272 G C 0.578 175.491 174.900 0.022 0.000 1.029 272 G CA -0.028 45.083 45.100 0.018 0.000 0.840 272 G HN 0.851 nan 8.290 nan 0.000 0.505 273 G N -1.627 107.189 108.800 0.027 0.000 2.552 273 G HA2 0.819 4.779 3.960 -0.000 0.000 0.318 273 G HA3 0.819 4.779 3.960 -0.000 0.000 0.318 273 G C -0.301 174.610 174.900 0.018 0.000 1.240 273 G CA 0.325 45.439 45.100 0.024 0.000 1.002 273 G HN 1.299 nan 8.290 nan 0.000 0.493 274 S N -1.338 114.371 115.700 0.016 0.000 2.542 274 S HA 0.183 4.653 4.470 -0.000 0.000 0.276 274 S C 0.602 175.209 174.600 0.011 0.000 1.148 274 S CA -0.561 57.647 58.200 0.012 0.000 0.886 274 S CB 1.421 64.627 63.200 0.010 0.000 1.109 274 S HN 0.788 nan 8.310 nan 0.000 0.458 275 I N 4.305 124.882 120.570 0.011 0.000 2.623 275 I HA -0.043 4.126 4.170 -0.000 0.000 0.261 275 I C 1.150 177.272 176.117 0.008 0.000 1.204 275 I CA 1.735 63.041 61.300 0.010 0.000 1.444 275 I CB -0.118 37.887 38.000 0.009 0.000 1.094 275 I HN 0.729 nan 8.210 nan 0.000 0.451 276 L N -0.400 120.827 121.223 0.007 0.000 2.607 276 L HA 0.157 4.496 4.340 -0.000 0.000 0.228 276 L C 0.472 177.345 176.870 0.005 0.000 1.123 276 L CA 0.437 55.281 54.840 0.006 0.000 0.890 276 L CB -0.590 41.472 42.059 0.005 0.000 1.103 276 L HN 0.282 nan 8.230 nan 0.000 0.468 277 T N -4.213 110.344 114.554 0.007 0.000 3.532 277 T HA 0.294 4.644 4.350 -0.000 0.000 0.241 277 T C -2.131 172.572 174.700 0.006 0.000 1.238 277 T CA -1.335 60.769 62.100 0.006 0.000 1.405 277 T CB 0.774 69.646 68.868 0.006 0.000 0.971 277 T HN -0.157 nan 8.240 nan 0.000 0.640 278 P HA -0.222 nan 4.420 nan 0.000 0.213 278 P C 1.372 178.675 177.300 0.004 0.000 1.176 278 P CA 1.889 64.993 63.100 0.006 0.000 0.919 278 P CB 0.007 31.710 31.700 0.006 0.000 0.791 279 D N -0.804 119.598 120.400 0.003 0.000 2.178 279 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 279 D C 1.881 178.180 176.300 -0.001 0.000 0.980 279 D CA 1.013 55.013 54.000 0.000 0.000 0.842 279 D CB -0.682 40.118 40.800 -0.001 0.000 0.948 279 D HN 0.080 nan 8.370 nan 0.000 0.472 280 K N 0.193 120.593 120.400 0.000 0.000 2.097 280 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 280 K C 1.147 177.749 176.600 0.002 0.000 1.050 280 K CA 1.451 57.738 56.287 0.001 0.000 0.938 280 K CB -0.065 32.436 32.500 0.003 0.000 0.718 280 K HN 0.073 nan 8.250 nan 0.000 0.442 281 D N 0.522 120.925 120.400 0.005 0.000 2.158 281 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 281 D C 1.866 178.167 176.300 0.002 0.000 0.995 281 D CA 1.147 55.152 54.000 0.009 0.000 0.846 281 D CB -0.010 40.798 40.800 0.013 0.000 0.941 281 D HN 0.197 nan 8.370 nan 0.000 0.456 282 M N 0.477 120.074 119.600 -0.006 0.000 2.123 282 M HA -0.043 4.436 4.480 -0.000 0.000 0.263 282 M C 1.968 178.254 176.300 -0.024 0.000 1.069 282 M CA 1.072 56.360 55.300 -0.019 0.000 1.133 282 M CB -1.103 31.486 32.600 -0.018 0.000 1.356 282 M HN 0.080 nan 8.290 nan 0.000 0.415 283 E N 0.438 120.628 120.200 -0.017 0.000 2.130 283 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 283 E C 2.102 178.691 176.600 -0.017 0.000 0.998 283 E CA 1.293 57.681 56.400 -0.020 0.000 0.806 283 E CB -0.343 29.349 29.700 -0.014 0.000 0.738 283 E HN 0.521 nan 8.360 nan 0.000 0.459 284 I N 0.703 121.270 120.570 -0.005 0.000 2.142 284 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 284 I C 2.513 178.630 176.117 0.001 0.000 1.078 284 I CA 0.928 62.233 61.300 0.008 0.000 1.343 284 I CB -0.301 37.715 38.000 0.027 0.000 1.046 284 I HN 0.130 nan 8.210 nan 0.000 0.405 285 M N 0.166 119.756 119.600 -0.017 0.000 2.159 285 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 285 M C 2.138 178.392 176.300 -0.076 0.000 1.063 285 M CA 1.624 56.890 55.300 -0.056 0.000 1.110 285 M CB -1.322 31.221 32.600 -0.095 0.000 1.374 285 M HN 0.274 nan 8.290 nan 0.000 0.411 286 E N 0.276 120.435 120.200 -0.069 0.000 2.118 286 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 286 E C 1.654 178.206 176.600 -0.080 0.000 0.992 286 E CA 1.096 57.446 56.400 -0.084 0.000 0.804 286 E CB -0.102 29.556 29.700 -0.069 0.000 0.741 286 E HN 0.561 nan 8.360 nan 0.000 0.458 287 N N 0.131 118.801 118.700 -0.050 0.000 2.336 287 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 287 N C 0.607 176.105 175.510 -0.021 0.000 1.018 287 N CA 0.269 53.296 53.050 -0.038 0.000 0.878 287 N CB 0.020 38.494 38.487 -0.021 0.000 0.997 287 N HN 0.072 nan 8.380 nan 0.000 0.433 288 L N 2.527 123.752 121.223 0.003 0.000 2.534 288 L HA 0.041 4.380 4.340 -0.000 0.000 0.271 288 L C 0.814 177.704 176.870 0.032 0.000 1.178 288 L CA -0.121 54.747 54.840 0.048 0.000 0.907 288 L CB 0.151 42.281 42.059 0.118 0.000 1.164 288 L HN 0.201 nan 8.230 nan 0.000 0.482 289 T N 0.303 114.884 114.554 0.046 0.000 2.904 289 T HA 0.118 4.468 4.350 -0.000 0.000 0.290 289 T C 0.988 175.754 174.700 0.110 0.000 1.018 289 T CA -0.833 61.287 62.100 0.034 0.000 1.075 289 T CB 1.299 70.182 68.868 0.026 0.000 0.986 289 T HN 0.585 nan 8.240 nan 0.000 0.523 290 M N 2.592 122.248 119.600 0.093 0.000 2.089 290 M HA 0.007 4.486 4.480 -0.000 0.000 0.257 290 M C -1.379 175.079 176.300 0.264 0.000 1.071 290 M CA 1.554 56.968 55.300 0.191 0.000 1.096 290 M CB -1.822 30.853 32.600 0.126 0.000 1.330 290 M HN 0.530 nan 8.290 nan 0.000 0.403 291 P HA -0.165 nan 4.420 nan 0.000 0.212 291 P C 1.124 178.505 177.300 0.136 0.000 1.178 291 P CA 1.855 65.037 63.100 0.136 0.000 0.915 291 P CB -0.137 31.614 31.700 0.086 0.000 0.788 292 E N -1.700 118.573 120.200 0.122 0.000 2.086 292 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 292 E C 1.821 178.498 176.600 0.128 0.000 1.012 292 E CA 1.409 57.869 56.400 0.099 0.000 0.812 292 E CB -0.763 28.992 29.700 0.091 0.000 0.743 292 E HN 0.238 nan 8.360 nan 0.000 0.453 293 W N 1.145 122.465 121.300 0.032 0.000 2.301 293 W HA -0.283 4.376 4.660 -0.001 0.000 0.325 293 W C 1.826 178.366 176.519 0.036 0.000 1.250 293 W CA 1.736 59.108 57.345 0.045 0.000 1.261 293 W CB -0.727 28.791 29.460 0.096 0.000 1.157 293 W HN 0.030 nan 8.180 nan 0.000 0.473 294 L N 0.644 121.870 121.223 0.005 0.000 2.013 294 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 294 L C 2.590 179.315 176.870 -0.241 0.000 1.073 294 L CA 2.559 57.283 54.840 -0.192 0.000 0.753 294 L CB -1.403 40.715 42.059 0.099 0.000 0.890 294 L HN 0.188 nan 8.230 nan 0.000 0.432 295 E N -0.205 119.927 120.200 -0.113 0.000 2.017 295 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 295 E C 2.161 178.659 176.600 -0.171 0.000 0.997 295 E CA 1.231 57.568 56.400 -0.105 0.000 0.804 295 E CB 0.020 29.696 29.700 -0.039 0.000 0.757 295 E HN 0.144 nan 8.360 nan 0.000 0.448 296 K N -0.252 120.048 120.400 -0.167 0.000 2.281 296 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 296 K C 1.756 178.174 176.600 -0.303 0.000 1.046 296 K CA 1.169 57.353 56.287 -0.172 0.000 0.938 296 K CB 0.087 32.531 32.500 -0.093 0.000 0.737 296 K HN 0.191 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 0.226 4.705 4.480 -0.000 0.000 0.261 297 M C 0.823 176.677 176.300 -0.744 0.000 1.129 297 M CA 1.025 55.826 55.300 -0.830 0.000 1.126 297 M CB -0.044 31.594 32.600 -1.603 0.000 1.359 297 M HN 0.321 nan 8.290 nan 0.000 0.471 298 G N 1.162 109.679 108.800 -0.471 0.000 2.204 298 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.244 298 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.244 298 G C -0.768 174.080 174.900 -0.087 0.000 1.062 298 G CA -0.289 44.669 45.100 -0.237 0.000 0.798 298 G HN 0.331 nan 8.290 nan 0.000 0.496 299 Y N 0.037 120.216 120.300 -0.202 0.000 2.377 299 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 299 Y C 0.704 176.548 175.900 -0.093 0.000 1.011 299 Y CA -2.048 55.950 58.100 -0.169 0.000 1.093 299 Y CB 1.529 39.828 38.460 -0.269 0.000 1.201 299 Y HN 0.244 nan 8.280 nan 0.000 0.455 300 K N 0.266 120.729 120.400 0.105 0.000 2.218 300 K HA 0.365 4.684 4.320 -0.000 0.000 0.276 300 K C 0.200 176.842 176.600 0.069 0.000 1.022 300 K CA -0.648 55.675 56.287 0.060 0.000 0.946 300 K CB 0.742 33.262 32.500 0.032 0.000 1.000 300 K HN 0.421 nan 8.250 nan 0.000 0.468 301 S N 2.801 118.544 115.700 0.072 0.000 2.465 301 S HA 0.098 4.568 4.470 -0.000 0.000 0.280 301 S C 0.779 175.417 174.600 0.063 0.000 1.232 301 S CA -0.616 57.637 58.200 0.087 0.000 1.066 301 S CB -0.186 63.066 63.200 0.087 0.000 0.929 301 S HN 0.621 nan 8.310 nan 0.000 0.494 302 L N 4.587 125.849 121.223 0.065 0.000 2.270 302 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 302 L C 2.651 179.547 176.870 0.043 0.000 1.104 302 L CA 0.872 55.737 54.840 0.041 0.000 0.804 302 L CB -0.674 41.404 42.059 0.032 0.000 0.937 302 L HN 0.802 nan 8.230 nan 0.000 0.450 303 S N 0.230 115.970 115.700 0.067 0.000 2.447 303 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 303 S C 1.590 176.217 174.600 0.046 0.000 1.006 303 S CA 0.401 58.638 58.200 0.063 0.000 0.957 303 S CB -0.219 63.036 63.200 0.092 0.000 0.773 303 S HN 0.417 nan 8.310 nan 0.000 0.507 304 A N 2.749 125.598 122.820 0.048 0.000 5.458 304 A HA -0.319 4.001 4.320 -0.000 0.000 0.357 304 A C 0.587 178.195 177.584 0.039 0.000 1.668 304 A CA 1.567 53.627 52.037 0.039 0.000 0.806 304 A CB -1.860 17.155 19.000 0.024 0.000 1.459 304 A HN 0.697 nan 8.150 nan 0.000 0.429 305 N N 1.844 120.562 118.700 0.029 0.000 2.609 305 N HA 0.360 5.100 4.740 -0.000 0.000 0.234 305 N C 0.010 175.533 175.510 0.022 0.000 1.001 305 N CA 0.492 53.560 53.050 0.030 0.000 0.926 305 N CB -0.239 38.264 38.487 0.027 0.000 1.130 305 N HN 0.587 nan 8.380 nan 0.000 0.510 306 N N 1.239 119.954 118.700 0.026 0.000 2.678 306 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 306 N C 0.882 176.380 175.510 -0.020 0.000 1.136 306 N CA 1.076 54.134 53.050 0.012 0.000 0.757 306 N CB -1.073 37.425 38.487 0.019 0.000 1.135 306 N HN 0.638 nan 8.380 nan 0.000 0.565 307 A N -1.134 121.676 122.820 -0.018 0.000 2.139 307 A HA -0.059 4.260 4.320 -0.000 0.000 0.221 307 A C 0.569 178.103 177.584 -0.084 0.000 1.159 307 A CA 0.937 52.953 52.037 -0.036 0.000 0.662 307 A CB 0.048 19.037 19.000 -0.018 0.000 0.796 307 A HN 0.212 nan 8.150 nan 0.000 0.463 308 L N -0.214 120.930 121.223 -0.131 0.000 2.296 308 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 308 L C 0.172 176.759 176.870 -0.472 0.000 1.023 308 L CA -0.082 54.578 54.840 -0.301 0.000 0.812 308 L CB 1.212 43.070 42.059 -0.336 0.000 1.223 308 L HN 0.232 nan 8.230 nan 0.000 0.421 309 K N 3.109 123.225 120.400 -0.473 0.000 2.292 309 K HA 0.504 4.824 4.320 -0.000 0.000 0.257 309 K C -1.241 175.067 176.600 -0.487 0.000 0.940 309 K CA -0.501 55.549 56.287 -0.394 0.000 0.811 309 K CB 1.328 33.717 32.500 -0.186 0.000 1.120 309 K HN 0.258 nan 8.250 nan 0.000 0.428 310 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 310 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 310 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758