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 1jfs_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATIKDVAKRA NVSTTTVSHV INKTRFVAEE TRNAVWAAIK ELHYSPSAVA DATA SEQUENCE RSLKVNHTKS IGLLATSSEA AYFAEIIEAV EKNCFQKGYT LILGNAWNNL DATA SEQUENCE EKQRAYLSMM AQKRVDGLLV MCSEYPEPLL AMLEEYRHIP MVVMDFGEAK DATA SEQUENCE ADFTDAVIDN AFEGGYMAGR YLIERGHREI GVIPGPLERN TGAGRLAGFM DATA SEQUENCE KAMEEAMIKV PESWIVQGDF EPESGYRAMQ QILSQPHRPT AVFCGGDIMA DATA SEQUENCE MGALCAADEM GLRVPQDVSL IGYDNVRNAR YFTPALTTIH QPKDSLGETA DATA SEQUENCE FNMLLDRIVN KREEPQSIEV HPRLIERRSV ADGPFRDYR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.740 177.584 0.259 0.000 1.274 2 A CA 0.000 52.163 52.037 0.211 0.000 0.836 2 A CB 0.000 19.075 19.000 0.125 0.000 0.831 3 T N -0.648 113.970 114.554 0.106 0.000 2.932 3 T HA 0.542 4.890 4.350 -0.003 0.000 0.289 3 T C 1.178 175.774 174.700 -0.173 0.000 1.039 3 T CA 0.071 62.211 62.100 0.066 0.000 1.024 3 T CB 1.230 70.115 68.868 0.027 0.000 1.090 3 T HN 0.370 nan 8.240 nan 0.000 0.496 4 I N 2.415 122.873 120.570 -0.187 0.000 2.264 4 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 4 I C 2.249 178.201 176.117 -0.275 0.000 1.111 4 I CA 1.642 62.709 61.300 -0.388 0.000 1.382 4 I CB -0.000 37.886 38.000 -0.189 0.000 1.060 4 I HN 0.633 nan 8.210 nan 0.000 0.418 5 K N 0.300 120.609 120.400 -0.152 0.000 2.032 5 K HA -0.201 4.117 4.320 -0.003 0.000 0.209 5 K C 1.660 178.191 176.600 -0.116 0.000 1.048 5 K CA 1.807 58.027 56.287 -0.111 0.000 0.927 5 K CB -0.642 31.819 32.500 -0.066 0.000 0.712 5 K HN 0.456 nan 8.250 nan 0.000 0.441 6 D N 1.220 121.553 120.400 -0.112 0.000 2.149 6 D HA -0.131 4.507 4.640 -0.003 0.000 0.198 6 D C 2.123 178.350 176.300 -0.121 0.000 0.990 6 D CA 0.929 54.876 54.000 -0.088 0.000 0.839 6 D CB -0.294 40.475 40.800 -0.051 0.000 0.948 6 D HN -0.032 nan 8.370 nan 0.000 0.460 7 V N 1.593 121.377 119.914 -0.217 0.000 2.307 7 V HA -0.196 3.922 4.120 -0.003 0.000 0.245 7 V C 2.584 178.573 176.094 -0.175 0.000 1.045 7 V CA 1.691 63.853 62.300 -0.231 0.000 1.024 7 V CB -0.596 30.973 31.823 -0.423 0.000 0.651 7 V HN 0.183 nan 8.190 nan 0.000 0.449 8 A N -0.866 121.845 122.820 -0.182 0.000 2.032 8 A HA -0.296 4.022 4.320 -0.003 0.000 0.221 8 A C 2.226 179.755 177.584 -0.091 0.000 1.165 8 A CA 2.256 54.213 52.037 -0.133 0.000 0.645 8 A CB -0.428 18.499 19.000 -0.121 0.000 0.807 8 A HN 0.549 nan 8.150 nan 0.000 0.453 9 K N -1.141 119.211 120.400 -0.081 0.000 2.044 9 K HA -0.027 4.292 4.320 -0.003 0.000 0.204 9 K C 2.328 178.901 176.600 -0.045 0.000 1.049 9 K CA 1.214 57.469 56.287 -0.055 0.000 0.945 9 K CB -0.109 32.365 32.500 -0.045 0.000 0.724 9 K HN 0.352 nan 8.250 nan 0.000 0.440 10 R N 0.326 120.797 120.500 -0.048 0.000 2.081 10 R HA -0.072 4.266 4.340 -0.003 0.000 0.235 10 R C 1.940 178.218 176.300 -0.036 0.000 1.131 10 R CA 1.566 57.646 56.100 -0.033 0.000 0.960 10 R CB -0.287 29.996 30.300 -0.029 0.000 0.856 10 R HN 0.227 nan 8.270 nan 0.000 0.436 11 A N 0.022 122.808 122.820 -0.057 0.000 2.015 11 A HA -0.095 4.224 4.320 -0.003 0.000 0.219 11 A C 0.457 178.013 177.584 -0.047 0.000 1.163 11 A CA 1.394 53.395 52.037 -0.060 0.000 0.646 11 A CB -0.401 18.542 19.000 -0.096 0.000 0.806 11 A HN 0.699 nan 8.150 nan 0.000 0.448 12 N N -2.317 116.357 118.700 -0.044 0.000 2.815 12 N HA -0.144 4.594 4.740 -0.003 0.000 0.249 12 N C -0.357 175.131 175.510 -0.037 0.000 1.114 12 N CA 0.516 53.546 53.050 -0.033 0.000 0.717 12 N CB -1.758 36.715 38.487 -0.023 0.000 1.074 12 N HN 0.995 nan 8.380 nan 0.000 0.555 13 V N -4.108 115.776 119.914 -0.049 0.000 3.160 13 V HA 0.838 4.957 4.120 -0.003 0.000 0.310 13 V C 0.578 176.640 176.094 -0.054 0.000 1.181 13 V CA -0.421 61.850 62.300 -0.049 0.000 1.047 13 V CB 1.815 33.602 31.823 -0.060 0.000 1.068 13 V HN 0.183 nan 8.190 nan 0.000 0.441 14 S N 0.498 116.172 115.700 -0.042 0.000 2.593 14 S HA 0.195 4.663 4.470 -0.003 0.000 0.269 14 S C 1.363 175.927 174.600 -0.059 0.000 1.334 14 S CA 0.518 58.695 58.200 -0.040 0.000 1.015 14 S CB 0.989 64.179 63.200 -0.017 0.000 0.912 14 S HN 1.926 nan 8.310 nan 0.000 0.541 15 T N 0.176 114.692 114.554 -0.063 0.000 2.915 15 T HA -0.088 4.261 4.350 -0.003 0.000 0.269 15 T C 1.685 176.337 174.700 -0.081 0.000 1.071 15 T CA 1.624 63.672 62.100 -0.087 0.000 1.132 15 T CB -1.269 67.550 68.868 -0.082 0.000 0.878 15 T HN 0.679 nan 8.240 nan 0.000 0.479 16 T N 1.853 116.380 114.554 -0.045 0.000 2.777 16 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 16 T C 2.194 176.913 174.700 0.033 0.000 1.040 16 T CA 1.751 63.836 62.100 -0.026 0.000 1.141 16 T CB -0.846 68.054 68.868 0.053 0.000 0.868 16 T HN 0.469 nan 8.240 nan 0.000 0.444 17 T N 1.868 116.443 114.554 0.035 0.000 2.674 17 T HA -0.078 4.270 4.350 -0.003 0.000 0.265 17 T C 2.204 176.877 174.700 -0.046 0.000 1.039 17 T CA 0.994 63.115 62.100 0.035 0.000 1.150 17 T CB -0.540 68.315 68.868 -0.022 0.000 0.864 17 T HN 0.124 nan 8.240 nan 0.000 0.427 18 V N 1.518 121.364 119.914 -0.113 0.000 2.324 18 V HA -0.213 3.906 4.120 -0.003 0.000 0.250 18 V C 2.688 178.680 176.094 -0.171 0.000 1.060 18 V CA 2.187 64.374 62.300 -0.188 0.000 1.042 18 V CB -0.954 30.737 31.823 -0.219 0.000 0.650 18 V HN 0.567 nan 8.190 nan 0.000 0.450 19 S N -0.839 114.774 115.700 -0.144 0.000 2.344 19 S HA -0.288 4.181 4.470 -0.003 0.000 0.217 19 S C 2.059 176.571 174.600 -0.148 0.000 1.033 19 S CA 1.757 59.864 58.200 -0.156 0.000 1.017 19 S CB -0.596 62.475 63.200 -0.215 0.000 0.941 19 S HN 0.694 nan 8.310 nan 0.000 0.430 20 H N 0.866 119.894 119.070 -0.070 0.000 2.368 20 H HA -0.117 4.437 4.556 -0.003 0.000 0.292 20 H C 2.396 177.674 175.328 -0.083 0.000 1.117 20 H CA 2.056 58.068 56.048 -0.060 0.000 1.231 20 H CB -1.024 28.708 29.762 -0.051 0.000 1.359 20 H HN 0.527 nan 8.280 nan 0.000 0.490 21 V N -0.894 119.000 119.914 -0.034 0.000 2.788 21 V HA -0.031 4.087 4.120 -0.003 0.000 0.251 21 V C 2.346 178.365 176.094 -0.126 0.000 1.068 21 V CA 1.000 63.227 62.300 -0.120 0.000 1.090 21 V CB -0.563 31.082 31.823 -0.298 0.000 0.710 21 V HN 0.215 nan 8.190 nan 0.000 0.467 22 I N 1.617 122.086 120.570 -0.170 0.000 2.614 22 I HA -0.081 4.087 4.170 -0.003 0.000 0.258 22 I C 1.676 177.827 176.117 0.056 0.000 1.189 22 I CA 1.548 62.799 61.300 -0.083 0.000 1.462 22 I CB -0.133 37.832 38.000 -0.058 0.000 1.092 22 I HN 0.546 nan 8.210 nan 0.000 0.442 23 N N 0.364 119.084 118.700 0.034 0.000 2.170 23 N HA 0.103 4.842 4.740 -0.003 0.000 0.222 23 N C -0.392 175.164 175.510 0.077 0.000 1.218 23 N CA -0.104 52.980 53.050 0.057 0.000 0.889 23 N CB 0.718 39.220 38.487 0.025 0.000 1.083 23 N HN 0.063 nan 8.380 nan 0.000 0.520 24 K N 0.452 120.903 120.400 0.085 0.000 3.071 24 K HA -0.187 4.131 4.320 -0.003 0.000 0.262 24 K C 0.695 177.355 176.600 0.100 0.000 0.977 24 K CA 0.794 57.130 56.287 0.082 0.000 0.721 24 K CB -1.786 30.762 32.500 0.079 0.000 1.293 24 K HN 0.141 nan 8.250 nan 0.000 0.475 25 T N -0.450 114.194 114.554 0.151 0.000 3.081 25 T HA 0.027 4.375 4.350 -0.003 0.000 0.250 25 T C 0.316 175.144 174.700 0.213 0.000 1.100 25 T CA 0.621 62.836 62.100 0.191 0.000 1.038 25 T CB 0.020 68.996 68.868 0.180 0.000 0.962 25 T HN 0.557 nan 8.240 nan 0.000 0.516 26 R N -0.793 119.788 120.500 0.136 0.000 2.753 26 R HA 0.250 4.588 4.340 -0.003 0.000 0.272 26 R C -1.623 174.677 176.300 -0.001 0.000 1.034 26 R CA -0.844 55.248 56.100 -0.014 0.000 0.869 26 R CB -0.248 29.880 30.300 -0.288 0.000 1.264 26 R HN 0.059 nan 8.270 nan 0.000 0.481 27 F N 2.466 122.368 119.950 -0.081 0.000 2.607 27 F HA 0.384 4.909 4.527 -0.004 0.000 0.374 27 F C -0.777 174.987 175.800 -0.059 0.000 1.104 27 F CA 0.935 58.905 58.000 -0.050 0.000 1.296 27 F CB 0.860 39.837 39.000 -0.038 0.000 1.085 27 F HN 0.210 nan 8.300 nan 0.000 0.584 28 V N 5.777 125.157 119.914 -0.890 0.000 2.733 28 V HA 0.531 4.649 4.120 -0.003 0.000 0.306 28 V C -0.222 175.458 176.094 -0.689 0.000 1.084 28 V CA -1.009 60.991 62.300 -0.500 0.000 0.905 28 V CB 1.381 33.039 31.823 -0.275 0.000 1.010 28 V HN 1.102 nan 8.190 nan 0.000 0.424 29 A N 2.857 125.545 122.820 -0.221 0.000 2.587 29 A HA 0.090 4.408 4.320 -0.003 0.000 0.233 29 A C 1.279 178.796 177.584 -0.111 0.000 1.049 29 A CA 0.633 52.645 52.037 -0.042 0.000 0.754 29 A CB 0.010 19.041 19.000 0.053 0.000 0.977 29 A HN 1.018 nan 8.150 nan 0.000 0.509 30 E N 0.770 120.942 120.200 -0.046 0.000 2.021 30 E HA -0.278 4.070 4.350 -0.003 0.000 0.200 30 E C 1.904 178.503 176.600 -0.001 0.000 1.015 30 E CA 1.814 58.201 56.400 -0.022 0.000 0.824 30 E CB -0.114 29.600 29.700 0.024 0.000 0.762 30 E HN 0.962 nan 8.360 nan 0.000 0.454 31 E N -0.311 119.897 120.200 0.013 0.000 2.187 31 E HA -0.234 4.114 4.350 -0.003 0.000 0.199 31 E C 1.810 178.410 176.600 0.000 0.000 1.004 31 E CA 1.970 58.379 56.400 0.015 0.000 0.813 31 E CB -0.119 29.593 29.700 0.019 0.000 0.736 31 E HN 0.114 nan 8.360 nan 0.000 0.468 32 T N 0.147 114.689 114.554 -0.020 0.000 2.735 32 T HA -0.052 4.296 4.350 -0.003 0.000 0.256 32 T C 1.795 176.455 174.700 -0.067 0.000 1.042 32 T CA 1.026 63.100 62.100 -0.044 0.000 1.147 32 T CB -0.265 68.571 68.868 -0.052 0.000 0.865 32 T HN 0.171 nan 8.240 nan 0.000 0.421 33 R N 1.053 121.504 120.500 -0.081 0.000 2.140 33 R HA -0.173 4.165 4.340 -0.003 0.000 0.250 33 R C 2.256 178.563 176.300 0.010 0.000 1.150 33 R CA 1.993 58.042 56.100 -0.085 0.000 0.966 33 R CB -0.399 29.890 30.300 -0.018 0.000 0.869 33 R HN 0.511 nan 8.270 nan 0.000 0.445 34 N N -0.624 118.121 118.700 0.076 0.000 2.013 34 N HA -0.214 4.525 4.740 -0.003 0.000 0.195 34 N C 1.851 177.421 175.510 0.101 0.000 1.051 34 N CA 1.239 54.371 53.050 0.138 0.000 0.851 34 N CB -0.256 38.282 38.487 0.085 0.000 1.044 34 N HN 0.262 nan 8.380 nan 0.000 0.422 35 A N 1.044 123.882 122.820 0.030 0.000 1.940 35 A HA -0.195 4.123 4.320 -0.003 0.000 0.221 35 A C 2.439 180.008 177.584 -0.024 0.000 1.190 35 A CA 1.707 53.748 52.037 0.006 0.000 0.647 35 A CB -1.065 17.925 19.000 -0.017 0.000 0.821 35 A HN 0.172 nan 8.150 nan 0.000 0.457 36 V N -2.293 117.558 119.914 -0.105 0.000 2.261 36 V HA -0.325 3.793 4.120 -0.003 0.000 0.246 36 V C 2.256 178.250 176.094 -0.165 0.000 1.047 36 V CA 1.994 64.161 62.300 -0.222 0.000 1.015 36 V CB -1.272 30.307 31.823 -0.406 0.000 0.642 36 V HN 0.803 nan 8.190 nan 0.000 0.446 37 W N 0.039 121.329 121.300 -0.016 0.000 2.321 37 W HA -0.231 4.429 4.660 -0.000 0.000 0.306 37 W C 2.666 179.177 176.519 -0.013 0.000 1.217 37 W CA 1.275 58.614 57.345 -0.011 0.000 1.257 37 W CB -0.464 28.987 29.460 -0.015 0.000 1.145 37 W HN 0.243 nan 8.180 nan 0.000 0.509 38 A N 0.593 123.552 122.820 0.232 0.000 1.851 38 A HA -0.213 4.106 4.320 -0.003 0.000 0.216 38 A C 2.011 179.653 177.584 0.098 0.000 1.195 38 A CA 2.801 54.916 52.037 0.131 0.000 0.622 38 A CB -1.518 17.530 19.000 0.081 0.000 0.831 38 A HN 0.257 nan 8.150 nan 0.000 0.444 39 A N -0.020 122.834 122.820 0.058 0.000 1.873 39 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 39 A C 2.087 179.705 177.584 0.057 0.000 1.193 39 A CA 1.770 53.822 52.037 0.025 0.000 0.629 39 A CB -0.727 18.251 19.000 -0.036 0.000 0.826 39 A HN 0.484 nan 8.150 nan 0.000 0.447 40 I N -0.875 119.748 120.570 0.089 0.000 2.315 40 I HA -0.262 3.906 4.170 -0.003 0.000 0.251 40 I C 2.260 178.488 176.117 0.184 0.000 1.125 40 I CA 1.750 63.164 61.300 0.188 0.000 1.392 40 I CB -0.641 37.558 38.000 0.331 0.000 1.065 40 I HN 0.253 nan 8.210 nan 0.000 0.424 41 K N 1.095 121.580 120.400 0.142 0.000 2.005 41 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 41 K C 1.941 178.527 176.600 -0.025 0.000 1.044 41 K CA 1.151 57.449 56.287 0.017 0.000 0.942 41 K CB -0.628 31.884 32.500 0.020 0.000 0.727 41 K HN 0.329 nan 8.250 nan 0.000 0.439 42 E N 0.808 121.040 120.200 0.053 0.000 2.023 42 E HA -0.120 4.228 4.350 -0.003 0.000 0.196 42 E C 1.836 178.533 176.600 0.162 0.000 1.003 42 E CA 0.941 57.402 56.400 0.102 0.000 0.809 42 E CB -0.236 29.512 29.700 0.080 0.000 0.755 42 E HN 0.035 nan 8.360 nan 0.000 0.449 43 L N 0.422 121.721 121.223 0.125 0.000 2.447 43 L HA -0.148 4.191 4.340 -0.003 0.000 0.225 43 L C 0.087 177.106 176.870 0.248 0.000 1.148 43 L CA 1.238 56.166 54.840 0.148 0.000 0.808 43 L CB -1.087 41.029 42.059 0.095 0.000 0.928 43 L HN 0.456 nan 8.230 nan 0.000 0.448 44 H N -2.143 116.998 119.070 0.119 0.000 2.672 44 H HA -0.245 4.309 4.556 -0.003 0.000 0.325 44 H C 0.012 175.432 175.328 0.153 0.000 1.158 44 H CA 0.463 56.580 56.048 0.114 0.000 1.134 44 H CB -1.606 28.200 29.762 0.072 0.000 1.553 44 H HN 0.392 nan 8.280 nan 0.000 0.419 45 Y N 0.445 120.801 120.300 0.093 0.000 2.301 45 Y HA 0.436 4.984 4.550 -0.003 0.000 0.328 45 Y C 0.127 176.072 175.900 0.074 0.000 1.242 45 Y CA 0.161 58.306 58.100 0.074 0.000 1.323 45 Y CB 1.186 39.673 38.460 0.045 0.000 1.266 45 Y HN 0.295 nan 8.280 nan 0.000 0.527 46 S N 7.036 122.389 115.700 -0.579 0.000 2.775 46 S HA 0.422 4.890 4.470 -0.003 0.000 0.277 46 S C -2.972 171.116 174.600 -0.854 0.000 1.156 46 S CA -1.457 56.427 58.200 -0.527 0.000 1.081 46 S CB 0.628 63.713 63.200 -0.191 0.000 1.054 46 S HN 0.523 nan 8.310 nan 0.000 0.482 47 P HA 0.097 nan 4.420 nan 0.000 0.263 47 P C -0.609 176.547 177.300 -0.241 0.000 1.195 47 P CA 0.077 62.818 63.100 -0.599 0.000 0.762 47 P CB 0.558 32.107 31.700 -0.252 0.000 0.799 48 S N 3.031 118.667 115.700 -0.107 0.000 2.488 48 S HA 0.307 4.776 4.470 -0.003 0.000 0.278 48 S C 1.377 175.953 174.600 -0.040 0.000 1.259 48 S CA -0.086 58.082 58.200 -0.052 0.000 1.061 48 S CB 0.050 63.246 63.200 -0.007 0.000 0.910 48 S HN 0.452 nan 8.310 nan 0.000 0.491 49 A N 4.841 127.636 122.820 -0.042 0.000 2.119 49 A HA 0.101 4.419 4.320 -0.003 0.000 0.216 49 A C 1.866 179.430 177.584 -0.033 0.000 1.152 49 A CA 1.049 53.063 52.037 -0.038 0.000 0.708 49 A CB -0.531 18.450 19.000 -0.032 0.000 0.805 49 A HN 0.857 nan 8.150 nan 0.000 0.460 50 V N -0.293 119.608 119.914 -0.022 0.000 2.453 50 V HA -0.163 3.956 4.120 -0.003 0.000 0.247 50 V C 2.906 178.988 176.094 -0.020 0.000 1.048 50 V CA 1.539 63.829 62.300 -0.016 0.000 1.049 50 V CB -1.377 30.442 31.823 -0.006 0.000 0.672 50 V HN 0.557 nan 8.190 nan 0.000 0.457 51 A N 0.781 123.591 122.820 -0.016 0.000 1.828 51 A HA -0.269 4.049 4.320 -0.003 0.000 0.215 51 A C 2.404 179.967 177.584 -0.034 0.000 1.203 51 A CA 2.255 54.283 52.037 -0.014 0.000 0.614 51 A CB -0.705 18.296 19.000 0.003 0.000 0.844 51 A HN 0.444 nan 8.150 nan 0.000 0.445 52 R N -0.327 120.148 120.500 -0.043 0.000 2.113 52 R HA -0.168 4.170 4.340 -0.003 0.000 0.244 52 R C 2.375 178.607 176.300 -0.114 0.000 1.142 52 R CA 2.087 58.143 56.100 -0.074 0.000 0.953 52 R CB -0.454 29.803 30.300 -0.072 0.000 0.860 52 R HN 0.490 nan 8.270 nan 0.000 0.438 53 S N 0.575 116.214 115.700 -0.101 0.000 2.400 53 S HA -0.118 4.350 4.470 -0.003 0.000 0.232 53 S C 1.725 176.268 174.600 -0.095 0.000 1.025 53 S CA 0.971 59.099 58.200 -0.121 0.000 0.993 53 S CB -0.177 62.981 63.200 -0.069 0.000 0.808 53 S HN 0.331 nan 8.310 nan 0.000 0.478 54 L N 0.796 121.982 121.223 -0.061 0.000 2.027 54 L HA -0.105 4.233 4.340 -0.003 0.000 0.206 54 L C 2.621 179.462 176.870 -0.049 0.000 1.074 54 L CA 1.400 56.216 54.840 -0.041 0.000 0.745 54 L CB -0.256 41.787 42.059 -0.027 0.000 0.898 54 L HN 0.221 nan 8.230 nan 0.000 0.433 55 K N -0.280 120.083 120.400 -0.061 0.000 1.980 55 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 55 K C 1.886 178.441 176.600 -0.075 0.000 1.043 55 K CA 1.778 58.030 56.287 -0.058 0.000 0.938 55 K CB -0.529 31.937 32.500 -0.057 0.000 0.724 55 K HN 0.365 nan 8.250 nan 0.000 0.438 56 V N -0.441 119.394 119.914 -0.131 0.000 3.026 56 V HA -0.101 4.017 4.120 -0.003 0.000 0.265 56 V C 0.179 176.164 176.094 -0.182 0.000 1.121 56 V CA 1.631 63.821 62.300 -0.182 0.000 1.142 56 V CB -1.128 30.487 31.823 -0.347 0.000 0.730 56 V HN 0.538 nan 8.190 nan 0.000 0.503 57 N N 1.170 119.785 118.700 -0.143 0.000 2.783 57 N HA -0.195 4.543 4.740 -0.003 0.000 0.247 57 N C -0.130 175.401 175.510 0.035 0.000 1.089 57 N CA 1.195 54.220 53.050 -0.042 0.000 0.690 57 N CB -1.604 36.895 38.487 0.020 0.000 0.991 57 N HN 1.151 nan 8.380 nan 0.000 0.552 58 H N -4.152 114.920 119.070 0.004 0.000 3.140 58 H HA 0.307 4.863 4.556 -0.001 0.000 0.336 58 H C 0.225 175.539 175.328 -0.023 0.000 1.142 58 H CA -0.194 55.854 56.048 -0.000 0.000 1.308 58 H CB 0.480 30.242 29.762 -0.001 0.000 1.970 58 H HN 0.065 nan 8.280 nan 0.000 0.521 59 T N -0.758 113.886 114.554 0.150 0.000 3.065 59 T HA 0.039 4.388 4.350 -0.003 0.000 0.252 59 T C 0.845 175.567 174.700 0.037 0.000 1.099 59 T CA 0.167 62.308 62.100 0.068 0.000 1.063 59 T CB -0.093 68.809 68.868 0.057 0.000 0.948 59 T HN 0.616 nan 8.240 nan 0.000 0.506 60 K N 1.795 122.198 120.400 0.005 0.000 3.148 60 K HA -0.152 4.166 4.320 -0.003 0.000 0.267 60 K C -0.480 175.975 176.600 -0.242 0.000 0.996 60 K CA 0.717 56.773 56.287 -0.385 0.000 0.737 60 K CB -1.989 30.282 32.500 -0.381 0.000 1.308 60 K HN 0.830 nan 8.250 nan 0.000 0.470 61 S N -0.952 114.763 115.700 0.025 0.000 2.564 61 S HA 0.831 5.299 4.470 -0.003 0.000 0.274 61 S C -0.487 174.254 174.600 0.235 0.000 1.124 61 S CA -1.165 57.116 58.200 0.135 0.000 0.869 61 S CB 2.258 65.504 63.200 0.077 0.000 1.105 61 S HN 0.156 nan 8.310 nan 0.000 0.472 62 I N 0.969 121.677 120.570 0.229 0.000 2.608 62 I HA 0.692 4.860 4.170 -0.003 0.000 0.295 62 I C 0.170 176.336 176.117 0.081 0.000 1.049 62 I CA -0.281 61.123 61.300 0.173 0.000 1.063 62 I CB 2.247 40.383 38.000 0.225 0.000 1.248 62 I HN 1.002 nan 8.210 nan 0.000 0.424 63 G N 6.115 114.934 108.800 0.032 0.000 2.487 63 G HA2 0.556 4.515 3.960 -0.003 0.000 0.314 63 G HA3 0.556 4.515 3.960 -0.003 0.000 0.314 63 G C -1.671 173.193 174.900 -0.061 0.000 1.267 63 G CA -0.367 44.721 45.100 -0.021 0.000 0.937 63 G HN 0.370 nan 8.290 nan 0.000 0.481 64 L N 3.768 124.933 121.223 -0.096 0.000 2.265 64 L HA 0.607 4.945 4.340 -0.003 0.000 0.289 64 L C -0.696 176.052 176.870 -0.204 0.000 1.033 64 L CA -1.414 53.346 54.840 -0.133 0.000 0.814 64 L CB 1.335 43.316 42.059 -0.131 0.000 1.203 64 L HN 0.348 nan 8.230 nan 0.000 0.423 65 L N 6.053 127.158 121.223 -0.198 0.000 2.314 65 L HA 0.730 5.068 4.340 -0.003 0.000 0.275 65 L C 0.321 177.035 176.870 -0.259 0.000 1.068 65 L CA 0.123 54.818 54.840 -0.241 0.000 0.894 65 L CB 0.319 42.282 42.059 -0.159 0.000 1.275 65 L HN 0.808 nan 8.230 nan 0.000 0.432 66 A N 2.992 125.605 122.820 -0.344 0.000 2.275 66 A HA 0.575 4.893 4.320 -0.003 0.000 0.282 66 A C 0.971 178.253 177.584 -0.504 0.000 1.275 66 A CA 0.351 52.125 52.037 -0.439 0.000 0.842 66 A CB 0.322 19.021 19.000 -0.501 0.000 1.280 66 A HN 0.656 nan 8.150 nan 0.000 0.508 67 T N -0.872 113.245 114.554 -0.730 0.000 3.071 67 T HA 0.306 4.654 4.350 -0.003 0.000 0.239 67 T C 0.504 174.613 174.700 -0.986 0.000 0.997 67 T CA 1.141 62.824 62.100 -0.695 0.000 1.134 67 T CB 0.009 68.502 68.868 -0.626 0.000 0.928 67 T HN 0.930 nan 8.240 nan 0.000 0.453 68 S N -0.105 114.947 115.700 -1.080 0.000 2.535 68 S HA 0.435 4.904 4.470 -0.003 0.000 0.272 68 S C 0.499 174.768 174.600 -0.552 0.000 1.149 68 S CA -0.034 57.582 58.200 -0.973 0.000 0.888 68 S CB 1.694 64.404 63.200 -0.816 0.000 1.110 68 S HN 0.116 nan 8.310 nan 0.000 0.463 69 S N 2.251 117.759 115.700 -0.320 0.000 2.511 69 S HA 0.174 4.643 4.470 -0.003 0.000 0.214 69 S C 1.191 175.788 174.600 -0.006 0.000 0.997 69 S CA 0.331 58.440 58.200 -0.153 0.000 0.908 69 S CB -0.126 62.997 63.200 -0.128 0.000 0.803 69 S HN 0.696 nan 8.310 nan 0.000 0.504 70 E N 2.043 122.273 120.200 0.049 0.000 2.033 70 E HA 0.184 4.532 4.350 -0.003 0.000 0.189 70 E C 0.928 177.603 176.600 0.124 0.000 0.979 70 E CA 0.665 57.126 56.400 0.103 0.000 0.802 70 E CB -0.352 29.432 29.700 0.141 0.000 0.763 70 E HN 0.619 nan 8.360 nan 0.000 0.449 71 A N 1.262 124.187 122.820 0.174 0.000 2.583 71 A HA 0.078 4.396 4.320 -0.003 0.000 0.249 71 A C 1.433 179.074 177.584 0.095 0.000 1.035 71 A CA 0.811 52.931 52.037 0.138 0.000 0.777 71 A CB -0.017 19.066 19.000 0.139 0.000 0.942 71 A HN 0.378 nan 8.150 nan 0.000 0.516 72 A N 3.242 126.106 122.820 0.073 0.000 1.909 72 A HA -0.260 4.059 4.320 -0.003 0.000 0.221 72 A C 1.940 179.550 177.584 0.045 0.000 1.223 72 A CA 2.307 54.386 52.037 0.069 0.000 0.658 72 A CB -1.248 17.809 19.000 0.095 0.000 0.831 72 A HN 1.317 nan 8.150 nan 0.000 0.462 73 Y N -0.865 119.341 120.300 -0.156 0.000 2.030 73 Y HA -0.317 4.231 4.550 -0.003 0.000 0.274 73 Y C 2.231 178.058 175.900 -0.121 0.000 1.153 73 Y CA 2.331 60.286 58.100 -0.240 0.000 1.115 73 Y CB -0.538 37.598 38.460 -0.539 0.000 0.969 73 Y HN 0.340 nan 8.280 nan 0.000 0.488 74 F N -0.009 119.818 119.950 -0.205 0.000 2.065 74 F HA -0.350 4.176 4.527 -0.002 0.000 0.298 74 F C 2.705 178.370 175.800 -0.226 0.000 1.112 74 F CA 0.667 58.500 58.000 -0.278 0.000 1.212 74 F CB -0.799 38.104 39.000 -0.161 0.000 0.975 74 F HN 0.252 nan 8.300 nan 0.000 0.476 75 A N -0.016 122.860 122.820 0.094 0.000 1.958 75 A HA -0.266 4.052 4.320 -0.003 0.000 0.221 75 A C 1.969 179.533 177.584 -0.034 0.000 1.178 75 A CA 2.134 54.181 52.037 0.016 0.000 0.642 75 A CB -0.810 18.209 19.000 0.032 0.000 0.816 75 A HN 0.496 nan 8.150 nan 0.000 0.453 76 E N -0.505 119.659 120.200 -0.060 0.000 2.047 76 E HA -0.128 4.221 4.350 -0.003 0.000 0.191 76 E C 1.966 178.503 176.600 -0.104 0.000 0.987 76 E CA 1.129 57.484 56.400 -0.074 0.000 0.799 76 E CB -0.256 29.404 29.700 -0.066 0.000 0.752 76 E HN 0.704 nan 8.360 nan 0.000 0.449 77 I N 1.117 121.590 120.570 -0.161 0.000 2.113 77 I HA -0.301 3.867 4.170 -0.003 0.000 0.238 77 I C 2.521 178.564 176.117 -0.122 0.000 1.070 77 I CA 1.148 62.353 61.300 -0.159 0.000 1.332 77 I CB -0.317 37.556 38.000 -0.211 0.000 1.044 77 I HN 0.136 nan 8.210 nan 0.000 0.402 78 I N 0.729 121.228 120.570 -0.118 0.000 2.151 78 I HA -0.369 3.799 4.170 -0.003 0.000 0.243 78 I C 2.623 178.678 176.117 -0.102 0.000 1.080 78 I CA 1.796 63.028 61.300 -0.115 0.000 1.339 78 I CB -0.421 37.511 38.000 -0.113 0.000 1.039 78 I HN 0.355 nan 8.210 nan 0.000 0.409 79 E N 0.950 121.099 120.200 -0.086 0.000 2.267 79 E HA -0.244 4.104 4.350 -0.003 0.000 0.197 79 E C 2.079 178.626 176.600 -0.088 0.000 0.998 79 E CA 1.198 57.551 56.400 -0.078 0.000 0.830 79 E CB 0.059 29.724 29.700 -0.059 0.000 0.751 79 E HN 0.538 nan 8.360 nan 0.000 0.491 80 A N 0.229 122.993 122.820 -0.094 0.000 1.855 80 A HA -0.055 4.263 4.320 -0.003 0.000 0.213 80 A C 2.375 179.871 177.584 -0.146 0.000 1.195 80 A CA 0.978 52.956 52.037 -0.100 0.000 0.610 80 A CB -0.616 18.334 19.000 -0.084 0.000 0.837 80 A HN 0.197 nan 8.150 nan 0.000 0.444 81 V N 0.816 120.639 119.914 -0.153 0.000 2.282 81 V HA -0.297 3.821 4.120 -0.003 0.000 0.249 81 V C 2.707 178.644 176.094 -0.262 0.000 1.057 81 V CA 2.446 64.620 62.300 -0.209 0.000 1.032 81 V CB -0.669 31.072 31.823 -0.138 0.000 0.645 81 V HN 0.750 nan 8.190 nan 0.000 0.447 82 E N 0.382 120.483 120.200 -0.166 0.000 2.085 82 E HA -0.279 4.069 4.350 -0.003 0.000 0.194 82 E C 2.296 178.820 176.600 -0.126 0.000 0.994 82 E CA 1.643 57.965 56.400 -0.130 0.000 0.801 82 E CB -0.162 29.485 29.700 -0.089 0.000 0.743 82 E HN 0.565 nan 8.360 nan 0.000 0.453 83 K N 0.187 120.512 120.400 -0.124 0.000 2.059 83 K HA -0.175 4.143 4.320 -0.003 0.000 0.212 83 K C 2.112 178.649 176.600 -0.105 0.000 1.050 83 K CA 1.614 57.857 56.287 -0.074 0.000 0.927 83 K CB -0.211 32.246 32.500 -0.071 0.000 0.714 83 K HN 0.198 nan 8.250 nan 0.000 0.447 84 N N 0.637 119.151 118.700 -0.310 0.000 2.084 84 N HA -0.154 4.585 4.740 -0.003 0.000 0.190 84 N C 2.042 177.155 175.510 -0.661 0.000 1.030 84 N CA 1.370 54.088 53.050 -0.552 0.000 0.849 84 N CB -0.471 37.482 38.487 -0.891 0.000 1.012 84 N HN 0.261 nan 8.380 nan 0.000 0.423 85 C N 0.699 119.567 119.300 -0.720 0.000 2.398 85 C HA -0.148 4.310 4.460 -0.003 0.000 0.276 85 C C 2.533 177.579 174.990 0.093 0.000 1.222 85 C CA 0.271 59.168 59.018 -0.203 0.000 1.746 85 C CB -1.598 26.133 27.740 -0.015 0.000 2.039 85 C HN 0.404 nan 8.230 nan 0.000 0.470 86 F N 2.469 122.378 119.950 -0.069 0.000 2.069 86 F HA -0.284 4.241 4.527 -0.003 0.000 0.298 86 F C 2.654 178.466 175.800 0.019 0.000 1.113 86 F CA 2.288 60.283 58.000 -0.008 0.000 1.214 86 F CB -0.436 38.544 39.000 -0.034 0.000 0.978 86 F HN 0.332 nan 8.300 nan 0.000 0.474 87 Q N 0.314 120.100 119.800 -0.024 0.000 2.437 87 Q HA -0.140 4.198 4.340 -0.003 0.000 0.210 87 Q C 1.210 177.164 176.000 -0.076 0.000 0.972 87 Q CA 1.582 57.310 55.803 -0.125 0.000 0.903 87 Q CB -0.410 28.334 28.738 0.011 0.000 0.967 87 Q HN 0.301 nan 8.270 nan 0.000 0.486 88 K N -0.715 119.709 120.400 0.039 0.000 2.440 88 K HA 0.343 4.661 4.320 -0.003 0.000 0.206 88 K C 0.537 177.295 176.600 0.265 0.000 1.025 88 K CA 0.445 56.839 56.287 0.178 0.000 1.135 88 K CB 0.660 33.369 32.500 0.349 0.000 0.856 88 K HN 0.405 nan 8.250 nan 0.000 0.502 89 G N 0.060 108.916 108.800 0.094 0.000 2.299 89 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.237 89 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.237 89 G C 0.048 175.004 174.900 0.093 0.000 1.027 89 G CA -0.074 45.055 45.100 0.048 0.000 0.619 89 G HN 0.321 nan 8.290 nan 0.000 0.513 90 Y N 1.074 121.428 120.300 0.090 0.000 2.426 90 Y HA 0.483 5.032 4.550 -0.002 0.000 0.344 90 Y C 1.243 177.208 175.900 0.110 0.000 1.256 90 Y CA 0.661 58.837 58.100 0.126 0.000 1.451 90 Y CB 0.780 39.373 38.460 0.223 0.000 1.342 90 Y HN 0.055 nan 8.280 nan 0.000 0.600 91 T N 3.613 118.300 114.554 0.221 0.000 2.797 91 T HA 0.390 4.738 4.350 -0.003 0.000 0.279 91 T C -0.996 173.789 174.700 0.142 0.000 0.991 91 T CA -0.728 61.459 62.100 0.144 0.000 0.979 91 T CB 0.380 69.297 68.868 0.082 0.000 0.943 91 T HN 0.407 nan 8.240 nan 0.000 0.444 92 L N 5.727 127.007 121.223 0.094 0.000 2.295 92 L HA 0.611 4.950 4.340 -0.003 0.000 0.285 92 L C -0.804 176.081 176.870 0.024 0.000 1.035 92 L CA -0.818 54.056 54.840 0.057 0.000 0.806 92 L CB 0.963 43.032 42.059 0.018 0.000 1.214 92 L HN 0.648 nan 8.230 nan 0.000 0.426 93 I N 5.850 126.427 120.570 0.011 0.000 2.359 93 I HA 0.159 4.328 4.170 -0.003 0.000 0.284 93 I C -0.553 175.522 176.117 -0.071 0.000 1.018 93 I CA -0.673 60.620 61.300 -0.011 0.000 1.173 93 I CB 1.733 39.739 38.000 0.010 0.000 1.326 93 I HN 0.363 nan 8.210 nan 0.000 0.462 94 L N 7.352 128.521 121.223 -0.090 0.000 2.281 94 L HA 0.700 5.038 4.340 -0.003 0.000 0.285 94 L C 0.112 176.816 176.870 -0.277 0.000 1.074 94 L CA 0.038 54.781 54.840 -0.162 0.000 0.817 94 L CB 0.862 42.847 42.059 -0.124 0.000 1.168 94 L HN 0.550 nan 8.230 nan 0.000 0.434 95 G N 3.989 112.517 108.800 -0.452 0.000 2.609 95 G HA2 0.458 4.416 3.960 -0.003 0.000 0.308 95 G HA3 0.458 4.416 3.960 -0.003 0.000 0.308 95 G C -1.148 173.331 174.900 -0.701 0.000 1.369 95 G CA -0.701 43.836 45.100 -0.940 0.000 0.958 95 G HN 0.725 nan 8.290 nan 0.000 0.499 96 N N 1.195 119.588 118.700 -0.511 0.000 2.446 96 N HA 0.452 5.190 4.740 -0.003 0.000 0.265 96 N C 0.877 176.328 175.510 -0.099 0.000 0.975 96 N CA -0.451 52.373 53.050 -0.377 0.000 0.928 96 N CB 2.166 40.410 38.487 -0.405 0.000 1.160 96 N HN 0.526 nan 8.380 nan 0.000 0.495 97 A N 2.146 124.895 122.820 -0.119 0.000 2.132 97 A HA 0.035 4.354 4.320 -0.003 0.000 0.213 97 A C 0.193 177.911 177.584 0.224 0.000 1.154 97 A CA -0.113 51.997 52.037 0.122 0.000 0.753 97 A CB -0.632 18.405 19.000 0.061 0.000 0.826 97 A HN 1.028 nan 8.150 nan 0.000 0.469 98 W N -0.863 120.432 121.300 -0.008 0.000 4.849 98 W HA -0.276 4.382 4.660 -0.003 0.000 0.358 98 W C 0.579 177.102 176.519 0.007 0.000 1.331 98 W CA 0.744 58.092 57.345 0.003 0.000 0.844 98 W CB -2.379 27.096 29.460 0.026 0.000 2.434 98 W HN 0.683 nan 8.180 nan 0.000 1.458 99 N N -0.796 117.974 118.700 0.116 0.000 2.741 99 N HA -0.297 4.441 4.740 -0.003 0.000 0.250 99 N C -0.297 175.281 175.510 0.113 0.000 1.115 99 N CA 0.829 53.928 53.050 0.082 0.000 0.724 99 N CB -0.722 37.826 38.487 0.101 0.000 1.090 99 N HN 0.487 nan 8.380 nan 0.000 0.558 100 N N 0.523 119.308 118.700 0.142 0.000 2.444 100 N HA 0.239 4.978 4.740 -0.003 0.000 0.262 100 N C 0.846 176.416 175.510 0.100 0.000 0.974 100 N CA -0.736 52.388 53.050 0.124 0.000 0.933 100 N CB 0.842 39.419 38.487 0.149 0.000 1.137 100 N HN 0.089 nan 8.380 nan 0.000 0.498 101 L N 3.528 124.800 121.223 0.081 0.000 1.978 101 L HA -0.202 4.136 4.340 -0.003 0.000 0.218 101 L C 1.794 178.713 176.870 0.081 0.000 1.075 101 L CA 1.939 56.827 54.840 0.080 0.000 0.767 101 L CB -0.691 41.411 42.059 0.072 0.000 0.890 101 L HN 0.686 nan 8.230 nan 0.000 0.434 102 E N -0.270 119.971 120.200 0.068 0.000 2.033 102 E HA -0.320 4.029 4.350 -0.003 0.000 0.199 102 E C 2.262 178.898 176.600 0.059 0.000 1.011 102 E CA 1.692 58.127 56.400 0.057 0.000 0.815 102 E CB -0.439 29.285 29.700 0.040 0.000 0.755 102 E HN 0.432 nan 8.360 nan 0.000 0.451 103 K N 0.828 121.271 120.400 0.072 0.000 2.127 103 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 103 K C 2.308 178.991 176.600 0.139 0.000 1.047 103 K CA 1.646 57.987 56.287 0.090 0.000 0.927 103 K CB -0.017 32.578 32.500 0.159 0.000 0.716 103 K HN 0.103 nan 8.250 nan 0.000 0.450 104 Q N -0.472 119.407 119.800 0.131 0.000 1.965 104 Q HA -0.185 4.154 4.340 -0.003 0.000 0.200 104 Q C 2.079 178.146 176.000 0.112 0.000 0.981 104 Q CA 1.972 57.852 55.803 0.129 0.000 0.834 104 Q CB -0.196 28.602 28.738 0.099 0.000 0.900 104 Q HN 0.304 nan 8.270 nan 0.000 0.426 105 R N 0.454 121.013 120.500 0.098 0.000 2.185 105 R HA -0.197 4.142 4.340 -0.003 0.000 0.247 105 R C 1.868 178.213 176.300 0.074 0.000 1.159 105 R CA 1.532 57.691 56.100 0.098 0.000 0.988 105 R CB -0.346 30.018 30.300 0.106 0.000 0.871 105 R HN 0.232 nan 8.270 nan 0.000 0.458 106 A N 0.174 123.022 122.820 0.046 0.000 1.854 106 A HA -0.098 4.220 4.320 -0.003 0.000 0.214 106 A C 1.865 179.444 177.584 -0.008 0.000 1.192 106 A CA 1.003 53.032 52.037 -0.013 0.000 0.611 106 A CB -0.813 18.130 19.000 -0.095 0.000 0.832 106 A HN 0.457 nan 8.150 nan 0.000 0.442 107 Y N -0.728 119.570 120.300 -0.004 0.000 2.224 107 Y HA -0.124 4.424 4.550 -0.003 0.000 0.289 107 Y C 2.213 178.071 175.900 -0.070 0.000 1.146 107 Y CA 1.064 59.148 58.100 -0.026 0.000 1.182 107 Y CB -0.419 38.024 38.460 -0.027 0.000 0.983 107 Y HN 0.243 nan 8.280 nan 0.000 0.524 108 L N -0.462 120.800 121.223 0.066 0.000 2.012 108 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 108 L C 2.740 179.485 176.870 -0.207 0.000 1.073 108 L CA 2.258 57.003 54.840 -0.159 0.000 0.748 108 L CB -1.385 40.531 42.059 -0.238 0.000 0.891 108 L HN 0.319 nan 8.230 nan 0.000 0.431 109 S N -1.032 114.640 115.700 -0.046 0.000 2.368 109 S HA -0.236 4.232 4.470 -0.003 0.000 0.225 109 S C 2.034 176.672 174.600 0.064 0.000 1.030 109 S CA 1.523 59.763 58.200 0.066 0.000 0.999 109 S CB -0.308 62.970 63.200 0.129 0.000 0.844 109 S HN 0.454 nan 8.310 nan 0.000 0.459 110 M N 0.606 120.238 119.600 0.053 0.000 2.149 110 M HA -0.099 4.379 4.480 -0.003 0.000 0.261 110 M C 2.529 178.871 176.300 0.069 0.000 1.064 110 M CA 1.668 57.005 55.300 0.061 0.000 1.102 110 M CB -0.890 31.752 32.600 0.070 0.000 1.369 110 M HN 0.408 nan 8.290 nan 0.000 0.408 111 M N 0.438 120.071 119.600 0.056 0.000 2.117 111 M HA -0.096 4.382 4.480 -0.003 0.000 0.262 111 M C 2.633 178.959 176.300 0.042 0.000 1.065 111 M CA 1.694 57.015 55.300 0.035 0.000 1.114 111 M CB -0.828 31.769 32.600 -0.005 0.000 1.361 111 M HN 0.369 nan 8.290 nan 0.000 0.408 112 A N 0.529 123.376 122.820 0.045 0.000 1.865 112 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 112 A C 2.055 179.727 177.584 0.147 0.000 1.191 112 A CA 1.917 54.045 52.037 0.151 0.000 0.623 112 A CB -0.894 18.302 19.000 0.326 0.000 0.826 112 A HN 0.567 nan 8.150 nan 0.000 0.444 113 Q N -0.546 119.328 119.800 0.122 0.000 2.096 113 Q HA -0.139 4.199 4.340 -0.003 0.000 0.204 113 Q C 1.724 177.769 176.000 0.075 0.000 0.982 113 Q CA 1.496 57.355 55.803 0.094 0.000 0.850 113 Q CB -0.140 28.644 28.738 0.076 0.000 0.901 113 Q HN 0.456 nan 8.270 nan 0.000 0.422 114 K N 0.494 120.935 120.400 0.069 0.000 2.555 114 K HA -0.007 4.311 4.320 -0.003 0.000 0.193 114 K C -0.277 176.360 176.600 0.063 0.000 1.032 114 K CA 0.194 56.516 56.287 0.059 0.000 1.004 114 K CB 0.247 32.781 32.500 0.056 0.000 0.804 114 K HN 0.124 nan 8.250 nan 0.000 0.496 115 R N 0.402 120.948 120.500 0.078 0.000 2.974 115 R HA -0.126 4.213 4.340 -0.003 0.000 0.258 115 R C -0.281 176.067 176.300 0.079 0.000 0.892 115 R CA 0.427 56.579 56.100 0.087 0.000 0.664 115 R CB -2.604 27.744 30.300 0.080 0.000 1.478 115 R HN 0.119 nan 8.270 nan 0.000 0.498 116 V N -1.188 118.768 119.914 0.071 0.000 2.546 116 V HA 0.226 4.344 4.120 -0.003 0.000 0.284 116 V C 1.567 177.708 176.094 0.079 0.000 1.050 116 V CA -0.582 61.761 62.300 0.073 0.000 0.981 116 V CB 1.585 33.439 31.823 0.051 0.000 0.990 116 V HN 0.215 nan 8.190 nan 0.000 0.474 117 D N 3.421 123.887 120.400 0.111 0.000 2.190 117 D HA 0.096 4.735 4.640 -0.003 0.000 0.200 117 D C 0.878 177.215 176.300 0.061 0.000 0.992 117 D CA 2.147 56.216 54.000 0.115 0.000 0.854 117 D CB 0.082 40.998 40.800 0.194 0.000 0.936 117 D HN 0.997 nan 8.370 nan 0.000 0.462 118 G N -1.191 107.635 108.800 0.043 0.000 2.623 118 G HA2 0.529 4.487 3.960 -0.003 0.000 0.290 118 G HA3 0.529 4.487 3.960 -0.003 0.000 0.290 118 G C -1.825 173.063 174.900 -0.020 0.000 1.437 118 G CA -0.665 44.426 45.100 -0.014 0.000 0.798 118 G HN 0.038 nan 8.290 nan 0.000 0.488 119 L N 0.493 121.688 121.223 -0.047 0.000 2.365 119 L HA 0.567 4.906 4.340 -0.003 0.000 0.273 119 L C -1.172 175.656 176.870 -0.070 0.000 1.000 119 L CA -0.978 53.828 54.840 -0.058 0.000 0.819 119 L CB 1.966 43.981 42.059 -0.073 0.000 1.284 119 L HN 0.302 nan 8.230 nan 0.000 0.418 120 L N 4.531 125.712 121.223 -0.070 0.000 2.298 120 L HA 0.470 4.808 4.340 -0.003 0.000 0.284 120 L C -0.218 176.587 176.870 -0.108 0.000 1.013 120 L CA -0.357 54.434 54.840 -0.082 0.000 0.824 120 L CB 1.714 43.740 42.059 -0.054 0.000 1.221 120 L HN 0.154 nan 8.230 nan 0.000 0.418 121 V N 5.179 125.018 119.914 -0.125 0.000 2.472 121 V HA 0.548 4.666 4.120 -0.003 0.000 0.290 121 V C 0.365 176.402 176.094 -0.094 0.000 1.037 121 V CA -0.453 61.782 62.300 -0.109 0.000 0.908 121 V CB 1.811 33.571 31.823 -0.104 0.000 0.985 121 V HN 0.679 nan 8.190 nan 0.000 0.454 122 M N 3.484 123.035 119.600 -0.082 0.000 3.093 122 M HA 0.183 4.662 4.480 -0.003 0.000 0.336 122 M C -0.258 175.962 176.300 -0.133 0.000 1.637 122 M CA -0.204 55.045 55.300 -0.086 0.000 0.543 122 M CB 1.187 33.666 32.600 -0.201 0.000 1.571 122 M HN 0.799 nan 8.290 nan 0.000 0.431 123 C N -0.456 118.805 119.300 -0.065 0.000 2.626 123 C HA 0.157 4.615 4.460 -0.003 0.000 0.266 123 C C 1.836 176.607 174.990 -0.366 0.000 1.317 123 C CA 0.438 59.283 59.018 -0.287 0.000 1.716 123 C CB -0.680 26.868 27.740 -0.319 0.000 1.819 123 C HN 0.985 nan 8.230 nan 0.000 0.578 124 S N 0.287 115.855 115.700 -0.219 0.000 4.112 124 S HA -0.242 4.226 4.470 -0.003 0.000 0.265 124 S C -0.007 174.483 174.600 -0.184 0.000 1.845 124 S CA 1.735 59.897 58.200 -0.064 0.000 4.199 124 S CB -0.920 62.304 63.200 0.040 0.000 0.291 124 S HN 0.816 nan 8.310 nan 0.000 0.455 125 E N 0.597 120.641 120.200 -0.260 0.000 2.277 125 E HA 0.504 4.853 4.350 -0.003 0.000 0.274 125 E C -1.161 175.170 176.600 -0.448 0.000 1.022 125 E CA -0.185 56.099 56.400 -0.194 0.000 0.853 125 E CB 0.696 30.367 29.700 -0.048 0.000 1.086 125 E HN 0.566 nan 8.360 nan 0.000 0.397 126 Y N 1.197 121.575 120.300 0.130 0.000 2.495 126 Y HA 0.211 4.759 4.550 -0.003 0.000 0.362 126 Y C -2.077 173.875 175.900 0.086 0.000 0.956 126 Y CA -2.167 56.018 58.100 0.142 0.000 1.127 126 Y CB 0.490 39.087 38.460 0.228 0.000 1.173 126 Y HN 0.427 nan 8.280 nan 0.000 0.639 127 P HA -0.009 nan 4.420 nan 0.000 0.270 127 P C 0.978 178.362 177.300 0.140 0.000 1.223 127 P CA 0.056 63.228 63.100 0.120 0.000 0.785 127 P CB 1.278 33.031 31.700 0.087 0.000 0.923 128 E N 1.491 121.754 120.200 0.105 0.000 2.086 128 E HA -0.191 4.157 4.350 -0.003 0.000 0.200 128 E C -0.755 175.917 176.600 0.120 0.000 1.012 128 E CA 2.161 58.623 56.400 0.105 0.000 0.812 128 E CB -1.789 27.955 29.700 0.074 0.000 0.743 128 E HN 0.446 nan 8.360 nan 0.000 0.453 129 P HA -0.173 nan 4.420 nan 0.000 0.219 129 P C 1.510 178.890 177.300 0.134 0.000 1.144 129 P CA 1.008 64.169 63.100 0.103 0.000 0.806 129 P CB -0.060 31.691 31.700 0.085 0.000 0.771 130 L N -1.693 119.629 121.223 0.165 0.000 2.145 130 L HA -0.015 4.323 4.340 -0.003 0.000 0.201 130 L C 1.880 178.907 176.870 0.263 0.000 1.075 130 L CA 0.997 55.964 54.840 0.211 0.000 0.773 130 L CB -0.856 41.348 42.059 0.242 0.000 0.936 130 L HN -0.070 nan 8.230 nan 0.000 0.451 131 L N 0.609 121.993 121.223 0.269 0.000 2.261 131 L HA -0.155 4.183 4.340 -0.003 0.000 0.216 131 L C 2.686 179.724 176.870 0.280 0.000 1.114 131 L CA 1.794 56.807 54.840 0.288 0.000 0.777 131 L CB -1.245 40.941 42.059 0.211 0.000 0.910 131 L HN 0.263 nan 8.230 nan 0.000 0.440 132 A N -0.552 122.388 122.820 0.200 0.000 1.843 132 A HA -0.178 4.140 4.320 -0.003 0.000 0.213 132 A C 2.204 179.878 177.584 0.151 0.000 1.202 132 A CA 1.584 53.707 52.037 0.144 0.000 0.607 132 A CB -0.385 18.677 19.000 0.103 0.000 0.847 132 A HN 0.432 nan 8.150 nan 0.000 0.445 133 M N -0.467 119.245 119.600 0.186 0.000 2.159 133 M HA -0.002 4.476 4.480 -0.003 0.000 0.263 133 M C 2.024 178.533 176.300 0.347 0.000 1.063 133 M CA 1.310 56.753 55.300 0.240 0.000 1.110 133 M CB -0.713 32.040 32.600 0.255 0.000 1.374 133 M HN 0.239 nan 8.290 nan 0.000 0.411 134 L N 0.638 122.060 121.223 0.331 0.000 2.079 134 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 134 L C 2.735 179.865 176.870 0.434 0.000 1.081 134 L CA 1.829 56.907 54.840 0.397 0.000 0.752 134 L CB -0.534 41.759 42.059 0.390 0.000 0.896 134 L HN 0.446 nan 8.230 nan 0.000 0.433 135 E N 0.624 120.958 120.200 0.224 0.000 2.051 135 E HA -0.290 4.059 4.350 -0.003 0.000 0.192 135 E C 1.896 178.324 176.600 -0.286 0.000 0.991 135 E CA 1.477 57.593 56.400 -0.473 0.000 0.799 135 E CB -0.083 29.365 29.700 -0.419 0.000 0.748 135 E HN 0.351 nan 8.360 nan 0.000 0.449 136 E N -1.182 118.961 120.200 -0.094 0.000 2.393 136 E HA -0.195 4.153 4.350 -0.003 0.000 0.201 136 E C 0.162 176.581 176.600 -0.301 0.000 1.025 136 E CA 0.933 57.212 56.400 -0.201 0.000 0.856 136 E CB -0.039 29.523 29.700 -0.230 0.000 0.771 136 E HN 0.482 nan 8.360 nan 0.000 0.526 137 Y N -0.469 119.860 120.300 0.048 0.000 2.720 137 Y HA 0.199 4.747 4.550 -0.003 0.000 0.268 137 Y C 0.975 176.852 175.900 -0.038 0.000 1.142 137 Y CA -0.507 57.622 58.100 0.049 0.000 1.193 137 Y CB 0.274 38.724 38.460 -0.017 0.000 1.176 137 Y HN -0.029 nan 8.280 nan 0.000 0.542 138 R N -0.217 120.331 120.500 0.080 0.000 2.261 138 R HA -0.221 4.118 4.340 -0.003 0.000 0.236 138 R C 1.523 177.889 176.300 0.110 0.000 1.141 138 R CA 1.768 57.915 56.100 0.079 0.000 1.001 138 R CB -0.887 29.363 30.300 -0.083 0.000 0.866 138 R HN 0.557 nan 8.270 nan 0.000 0.468 139 H N 1.655 120.763 119.070 0.064 0.000 2.357 139 H HA 0.032 4.586 4.556 -0.003 0.000 0.301 139 H C 0.620 176.002 175.328 0.090 0.000 1.082 139 H CA 0.276 56.362 56.048 0.062 0.000 1.342 139 H CB -0.564 29.223 29.762 0.040 0.000 1.389 139 H HN 0.075 nan 8.280 nan 0.000 0.511 140 I N 3.964 124.259 120.570 -0.459 0.000 2.556 140 I HA 0.119 4.287 4.170 -0.003 0.000 0.284 140 I C -2.173 173.904 176.117 -0.067 0.000 1.114 140 I CA -1.939 59.230 61.300 -0.218 0.000 1.418 140 I CB 0.636 38.496 38.000 -0.234 0.000 1.394 140 I HN 0.048 nan 8.210 nan 0.000 0.552 141 P HA 0.245 nan 4.420 nan 0.000 0.271 141 P C -0.901 176.377 177.300 -0.037 0.000 1.226 141 P CA -0.267 62.822 63.100 -0.018 0.000 0.765 141 P CB 0.441 32.124 31.700 -0.028 0.000 0.835 142 M N 2.104 121.684 119.600 -0.033 0.000 2.413 142 M HA 0.636 5.115 4.480 -0.003 0.000 0.287 142 M C -1.599 174.640 176.300 -0.101 0.000 1.186 142 M CA -1.255 54.008 55.300 -0.062 0.000 0.927 142 M CB 2.482 35.057 32.600 -0.042 0.000 1.715 142 M HN 0.058 nan 8.290 nan 0.000 0.478 143 V N 3.015 122.852 119.914 -0.127 0.000 2.540 143 V HA 0.822 4.940 4.120 -0.003 0.000 0.302 143 V C -1.140 174.821 176.094 -0.223 0.000 1.035 143 V CA -0.542 61.659 62.300 -0.165 0.000 0.873 143 V CB 1.891 33.636 31.823 -0.129 0.000 0.992 143 V HN 1.025 nan 8.190 nan 0.000 0.428 144 V N 7.666 127.365 119.914 -0.359 0.000 2.465 144 V HA 0.448 4.566 4.120 -0.003 0.000 0.279 144 V C 0.654 176.527 176.094 -0.369 0.000 1.045 144 V CA -0.145 61.855 62.300 -0.501 0.000 0.938 144 V CB 1.438 32.585 31.823 -1.127 0.000 0.986 144 V HN 1.010 nan 8.190 nan 0.000 0.467 145 M N 3.272 122.738 119.600 -0.223 0.000 2.428 145 M HA 0.357 4.835 4.480 -0.003 0.000 0.239 145 M C -0.015 176.263 176.300 -0.037 0.000 1.121 145 M CA 0.272 55.504 55.300 -0.114 0.000 1.019 145 M CB -0.188 32.367 32.600 -0.076 0.000 1.485 145 M HN 0.826 nan 8.290 nan 0.000 0.484 146 D N 0.104 120.495 120.400 -0.016 0.000 2.819 146 D HA 0.247 4.885 4.640 -0.003 0.000 0.326 146 D C -0.512 175.970 176.300 0.304 0.000 1.408 146 D CA -0.290 53.799 54.000 0.148 0.000 0.811 146 D CB -0.554 40.373 40.800 0.210 0.000 1.148 146 D HN 0.169 nan 8.370 nan 0.000 0.457 147 F N 0.077 120.056 119.950 0.048 0.000 2.370 147 F HA 0.477 5.002 4.527 -0.003 0.000 0.324 147 F C 1.928 177.744 175.800 0.028 0.000 1.116 147 F CA -0.896 57.108 58.000 0.007 0.000 1.123 147 F CB 1.894 40.819 39.000 -0.124 0.000 1.238 147 F HN 0.120 nan 8.300 nan 0.000 0.536 148 G N 1.266 110.182 108.800 0.194 0.000 2.454 148 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.214 148 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.214 148 G C 0.734 175.672 174.900 0.063 0.000 1.217 148 G CA 0.359 45.523 45.100 0.106 0.000 0.799 148 G HN 0.627 nan 8.290 nan 0.000 0.538 149 E N 0.217 120.423 120.200 0.009 0.000 3.361 149 E HA 0.552 4.900 4.350 -0.003 0.000 0.379 149 E C -0.054 176.552 176.600 0.010 0.000 0.442 149 E CA -0.021 56.369 56.400 -0.018 0.000 2.366 149 E CB 0.076 29.736 29.700 -0.067 0.000 2.164 149 E HN 0.222 nan 8.360 nan 0.000 0.446 150 A N 0.724 123.521 122.820 -0.039 0.000 3.204 150 A HA 0.310 4.628 4.320 -0.003 0.000 0.327 150 A C 0.576 178.086 177.584 -0.124 0.000 0.998 150 A CA -0.546 51.491 52.037 -0.000 0.000 0.891 150 A CB 0.289 19.286 19.000 -0.005 0.000 1.061 150 A HN 0.288 nan 8.150 nan 0.000 0.478 151 K N 1.321 121.477 120.400 -0.407 0.000 1.998 151 K HA -0.149 4.169 4.320 -0.003 0.000 0.228 151 K C 1.202 177.616 176.600 -0.309 0.000 1.053 151 K CA 2.254 58.158 56.287 -0.638 0.000 0.988 151 K CB -0.373 31.135 32.500 -1.653 0.000 0.735 151 K HN 0.784 nan 8.250 nan 0.000 0.448 152 A N 0.580 123.275 122.820 -0.208 0.000 2.271 152 A HA 0.232 4.550 4.320 -0.003 0.000 0.288 152 A C 0.045 177.528 177.584 -0.167 0.000 1.094 152 A CA 0.133 52.046 52.037 -0.207 0.000 0.828 152 A CB 0.420 19.041 19.000 -0.632 0.000 1.091 152 A HN 0.481 nan 8.150 nan 0.000 0.493 153 D N -1.743 118.646 120.400 -0.017 0.000 2.368 153 D HA 0.140 4.778 4.640 -0.003 0.000 0.218 153 D C 0.148 176.533 176.300 0.141 0.000 1.112 153 D CA 0.232 54.269 54.000 0.062 0.000 0.834 153 D CB -0.312 40.557 40.800 0.115 0.000 0.953 153 D HN 0.473 nan 8.370 nan 0.000 0.505 154 F N -1.018 118.954 119.950 0.037 0.000 2.706 154 F HA 0.393 4.918 4.527 -0.003 0.000 0.313 154 F C 0.057 175.866 175.800 0.014 0.000 1.096 154 F CA -0.562 57.454 58.000 0.027 0.000 1.219 154 F CB -0.027 38.994 39.000 0.035 0.000 1.051 154 F HN -0.102 nan 8.300 nan 0.000 0.568 155 T N -2.564 111.825 114.554 -0.275 0.000 2.901 155 T HA 0.470 4.818 4.350 -0.003 0.000 0.293 155 T C -0.990 173.616 174.700 -0.156 0.000 1.084 155 T CA -0.795 61.181 62.100 -0.208 0.000 1.008 155 T CB 2.387 71.044 68.868 -0.351 0.000 1.170 155 T HN -0.123 nan 8.240 nan 0.000 0.509 156 D N 0.407 120.729 120.400 -0.131 0.000 2.354 156 D HA 0.690 5.328 4.640 -0.003 0.000 0.247 156 D C -0.043 176.176 176.300 -0.135 0.000 1.138 156 D CA -0.121 53.817 54.000 -0.104 0.000 0.958 156 D CB 1.372 42.119 40.800 -0.088 0.000 1.144 156 D HN 0.942 nan 8.370 nan 0.000 0.458 157 A N 0.033 122.800 122.820 -0.089 0.000 2.485 157 A HA 0.737 5.055 4.320 -0.003 0.000 0.292 157 A C -1.367 176.183 177.584 -0.057 0.000 1.147 157 A CA -0.733 51.256 52.037 -0.079 0.000 0.750 157 A CB 1.994 20.997 19.000 0.005 0.000 1.331 157 A HN 0.401 nan 8.150 nan 0.000 0.419 158 V N 1.317 121.203 119.914 -0.047 0.000 2.655 158 V HA 0.630 4.748 4.120 -0.003 0.000 0.301 158 V C -1.457 174.627 176.094 -0.016 0.000 1.082 158 V CA -0.470 61.808 62.300 -0.035 0.000 0.899 158 V CB 1.235 33.032 31.823 -0.044 0.000 1.014 158 V HN 1.204 nan 8.190 nan 0.000 0.429 159 I N 3.618 124.176 120.570 -0.019 0.000 2.377 159 I HA 0.691 4.860 4.170 -0.003 0.000 0.293 159 I C 0.762 176.856 176.117 -0.040 0.000 0.987 159 I CA -0.220 61.074 61.300 -0.009 0.000 1.185 159 I CB 1.877 39.871 38.000 -0.010 0.000 1.341 159 I HN 0.628 nan 8.210 nan 0.000 0.455 160 D N 3.597 123.997 120.400 -0.000 0.000 2.348 160 D HA -0.102 4.536 4.640 -0.003 0.000 0.211 160 D C 0.321 176.628 176.300 0.011 0.000 0.998 160 D CA 0.267 54.270 54.000 0.004 0.000 0.873 160 D CB -0.346 40.489 40.800 0.059 0.000 0.925 160 D HN 0.750 nan 8.370 nan 0.000 0.524 161 N N -0.108 118.608 118.700 0.027 0.000 2.747 161 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 161 N C 1.056 176.690 175.510 0.207 0.000 1.107 161 N CA 0.671 53.777 53.050 0.092 0.000 0.707 161 N CB -1.237 37.262 38.487 0.021 0.000 1.054 161 N HN 0.423 nan 8.380 nan 0.000 0.555 162 A N 0.181 123.118 122.820 0.196 0.000 1.940 162 A HA -0.227 4.091 4.320 -0.003 0.000 0.221 162 A C 1.890 179.660 177.584 0.310 0.000 1.190 162 A CA 1.940 54.110 52.037 0.221 0.000 0.647 162 A CB -0.681 18.382 19.000 0.105 0.000 0.821 162 A HN 0.495 nan 8.150 nan 0.000 0.457 163 F N 0.739 120.780 119.950 0.150 0.000 2.069 163 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 163 F C 2.281 178.202 175.800 0.201 0.000 1.113 163 F CA 2.280 60.379 58.000 0.165 0.000 1.214 163 F CB -0.296 38.766 39.000 0.104 0.000 0.978 163 F HN 0.454 nan 8.300 nan 0.000 0.474 164 E N -0.230 120.244 120.200 0.457 0.000 2.267 164 E HA -0.151 4.198 4.350 -0.003 0.000 0.197 164 E C 2.239 178.977 176.600 0.231 0.000 0.998 164 E CA 1.116 57.708 56.400 0.320 0.000 0.830 164 E CB -0.589 29.301 29.700 0.317 0.000 0.751 164 E HN 0.566 nan 8.360 nan 0.000 0.491 165 G N 0.478 109.435 108.800 0.262 0.000 2.395 165 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.214 165 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.214 165 G C 1.553 176.564 174.900 0.184 0.000 1.177 165 G CA 0.495 45.736 45.100 0.235 0.000 0.794 165 G HN 0.388 nan 8.290 nan 0.000 0.532 166 G N 0.050 109.008 108.800 0.263 0.000 2.476 166 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.218 166 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.218 166 G C 1.651 176.519 174.900 -0.053 0.000 1.164 166 G CA 1.170 46.338 45.100 0.113 0.000 0.768 166 G HN 0.414 nan 8.290 nan 0.000 0.560 167 Y N 0.629 120.791 120.300 -0.230 0.000 2.207 167 Y HA -0.087 4.461 4.550 -0.003 0.000 0.287 167 Y C 2.955 178.767 175.900 -0.147 0.000 1.156 167 Y CA 1.934 59.887 58.100 -0.245 0.000 1.182 167 Y CB -0.084 38.212 38.460 -0.273 0.000 0.979 167 Y HN 0.168 nan 8.280 nan 0.000 0.521 168 M N -0.845 118.774 119.600 0.032 0.000 2.117 168 M HA -0.220 4.259 4.480 -0.003 0.000 0.262 168 M C 2.458 178.666 176.300 -0.154 0.000 1.065 168 M CA 1.642 56.916 55.300 -0.044 0.000 1.114 168 M CB -0.356 32.233 32.600 -0.019 0.000 1.361 168 M HN 0.422 nan 8.290 nan 0.000 0.408 169 A N 0.258 122.935 122.820 -0.238 0.000 1.877 169 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 169 A C 2.295 179.776 177.584 -0.171 0.000 1.186 169 A CA 1.954 53.802 52.037 -0.314 0.000 0.620 169 A CB -1.620 16.910 19.000 -0.782 0.000 0.822 169 A HN 0.542 nan 8.150 nan 0.000 0.443 170 G N -0.409 108.280 108.800 -0.186 0.000 2.459 170 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 170 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 170 G C 1.683 176.433 174.900 -0.250 0.000 1.183 170 G CA 0.898 45.849 45.100 -0.248 0.000 0.776 170 G HN 0.432 nan 8.290 nan 0.000 0.552 171 R N -0.380 119.912 120.500 -0.348 0.000 2.112 171 R HA -0.188 4.151 4.340 -0.003 0.000 0.242 171 R C 2.174 178.433 176.300 -0.069 0.000 1.137 171 R CA 1.652 57.599 56.100 -0.256 0.000 0.944 171 R CB -1.402 28.731 30.300 -0.279 0.000 0.857 171 R HN 0.572 nan 8.270 nan 0.000 0.435 172 Y N 1.635 121.856 120.300 -0.132 0.000 2.014 172 Y HA -0.295 4.253 4.550 -0.003 0.000 0.272 172 Y C 2.532 178.428 175.900 -0.007 0.000 1.164 172 Y CA 1.902 59.965 58.100 -0.062 0.000 1.114 172 Y CB -0.487 37.936 38.460 -0.062 0.000 0.961 172 Y HN -0.030 nan 8.280 nan 0.000 0.489 173 L N -0.271 121.008 121.223 0.093 0.000 2.051 173 L HA -0.331 4.007 4.340 -0.003 0.000 0.214 173 L C 2.438 179.347 176.870 0.066 0.000 1.076 173 L CA 1.899 56.789 54.840 0.084 0.000 0.758 173 L CB -0.707 41.415 42.059 0.104 0.000 0.890 173 L HN 0.421 nan 8.230 nan 0.000 0.433 174 I N -0.147 120.406 120.570 -0.029 0.000 2.090 174 I HA -0.298 3.871 4.170 -0.003 0.000 0.236 174 I C 2.136 178.207 176.117 -0.078 0.000 1.064 174 I CA 1.432 62.694 61.300 -0.064 0.000 1.324 174 I CB -0.216 37.710 38.000 -0.123 0.000 1.044 174 I HN 0.240 nan 8.210 nan 0.000 0.399 175 E N 0.294 120.432 120.200 -0.103 0.000 2.510 175 E HA -0.171 4.178 4.350 -0.003 0.000 0.202 175 E C 1.659 178.166 176.600 -0.155 0.000 1.072 175 E CA 0.194 56.530 56.400 -0.106 0.000 0.883 175 E CB 0.064 29.709 29.700 -0.091 0.000 0.818 175 E HN 0.266 nan 8.360 nan 0.000 0.548 176 R N -0.970 119.422 120.500 -0.181 0.000 2.282 176 R HA 0.103 4.441 4.340 -0.003 0.000 0.195 176 R C 1.341 177.510 176.300 -0.218 0.000 0.909 176 R CA 0.810 56.779 56.100 -0.219 0.000 1.039 176 R CB 1.138 31.298 30.300 -0.233 0.000 1.015 176 R HN 0.320 nan 8.270 nan 0.000 0.513 177 G N 0.187 108.884 108.800 -0.170 0.000 2.318 177 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.172 177 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.172 177 G C -0.065 174.789 174.900 -0.077 0.000 1.002 177 G CA -0.510 44.528 45.100 -0.103 0.000 0.697 177 G HN 0.273 nan 8.290 nan 0.000 0.483 178 H N 0.343 119.445 119.070 0.053 0.000 2.629 178 H HA 0.588 5.142 4.556 -0.003 0.000 0.357 178 H C 1.129 176.412 175.328 -0.074 0.000 1.121 178 H CA 0.251 56.321 56.048 0.037 0.000 1.406 178 H CB 1.086 30.856 29.762 0.015 0.000 1.456 178 H HN 0.250 nan 8.280 nan 0.000 0.579 179 R N 0.671 121.209 120.500 0.064 0.000 2.495 179 R HA 0.069 4.407 4.340 -0.003 0.000 0.299 179 R C -0.467 175.882 176.300 0.083 0.000 0.902 179 R CA 0.024 56.073 56.100 -0.085 0.000 1.103 179 R CB 0.950 30.988 30.300 -0.437 0.000 1.750 179 R HN 0.618 nan 8.270 nan 0.000 0.480 180 E N 1.884 122.192 120.200 0.181 0.000 2.346 180 E HA 0.412 4.760 4.350 -0.003 0.000 0.239 180 E C -0.680 175.988 176.600 0.113 0.000 0.943 180 E CA -0.123 56.452 56.400 0.292 0.000 0.751 180 E CB 1.477 31.374 29.700 0.328 0.000 1.241 180 E HN 0.071 nan 8.360 nan 0.000 0.423 181 I N 0.808 121.483 120.570 0.175 0.000 2.863 181 I HA 0.674 4.842 4.170 -0.003 0.000 0.311 181 I C 0.645 176.831 176.117 0.114 0.000 1.026 181 I CA -1.083 60.268 61.300 0.086 0.000 1.077 181 I CB 2.051 40.183 38.000 0.220 0.000 1.262 181 I HN 0.393 nan 8.210 nan 0.000 0.461 182 G N 1.480 110.271 108.800 -0.016 0.000 2.658 182 G HA2 0.640 4.598 3.960 -0.003 0.000 0.292 182 G HA3 0.640 4.598 3.960 -0.003 0.000 0.292 182 G C -1.787 173.089 174.900 -0.039 0.000 1.320 182 G CA -0.598 44.492 45.100 -0.016 0.000 0.933 182 G HN 0.475 nan 8.290 nan 0.000 0.476 183 V N 0.287 120.165 119.914 -0.060 0.000 2.777 183 V HA 0.690 4.808 4.120 -0.003 0.000 0.306 183 V C -1.443 174.524 176.094 -0.213 0.000 1.112 183 V CA -0.861 61.311 62.300 -0.214 0.000 0.917 183 V CB 1.627 33.280 31.823 -0.284 0.000 1.018 183 V HN 0.645 nan 8.190 nan 0.000 0.426 184 I N 9.179 129.555 120.570 -0.324 0.000 2.405 184 I HA 0.507 4.676 4.170 -0.003 0.000 0.280 184 I C -2.493 173.393 176.117 -0.386 0.000 1.027 184 I CA -1.675 59.456 61.300 -0.281 0.000 1.161 184 I CB 2.167 40.016 38.000 -0.251 0.000 1.300 184 I HN 0.531 nan 8.210 nan 0.000 0.463 185 P HA 0.349 nan 4.420 nan 0.000 0.287 185 P C 0.015 177.068 177.300 -0.411 0.000 1.279 185 P CA -0.403 62.482 63.100 -0.358 0.000 0.867 185 P CB 1.253 32.821 31.700 -0.221 0.000 1.127 186 G N 1.337 109.796 108.800 -0.568 0.000 2.606 186 G HA2 0.342 4.300 3.960 -0.003 0.000 0.252 186 G HA3 0.342 4.300 3.960 -0.003 0.000 0.252 186 G C -2.323 172.325 174.900 -0.420 0.000 1.206 186 G CA -1.464 43.084 45.100 -0.920 0.000 0.861 186 G HN 0.406 nan 8.290 nan 0.000 0.561 187 P HA -0.078 nan 4.420 nan 0.000 0.257 187 P C 1.248 178.528 177.300 -0.033 0.000 1.162 187 P CA 0.279 63.316 63.100 -0.105 0.000 0.762 187 P CB 0.446 32.136 31.700 -0.015 0.000 0.753 188 L N 2.351 123.559 121.223 -0.024 0.000 2.349 188 L HA -0.179 4.159 4.340 -0.003 0.000 0.220 188 L C 1.645 178.539 176.870 0.039 0.000 1.130 188 L CA 1.577 56.423 54.840 0.011 0.000 0.791 188 L CB -0.731 41.335 42.059 0.012 0.000 0.918 188 L HN 0.332 nan 8.230 nan 0.000 0.444 189 E N -0.030 120.196 120.200 0.043 0.000 2.516 189 E HA -0.018 4.330 4.350 -0.003 0.000 0.199 189 E C 0.123 176.772 176.600 0.081 0.000 1.069 189 E CA 0.343 56.777 56.400 0.057 0.000 0.876 189 E CB 0.047 29.777 29.700 0.051 0.000 0.843 189 E HN 0.369 nan 8.360 nan 0.000 0.530 190 R N -0.614 119.943 120.500 0.096 0.000 2.803 190 R HA 0.292 4.630 4.340 -0.003 0.000 0.276 190 R C 0.687 177.063 176.300 0.126 0.000 0.978 190 R CA -0.624 55.555 56.100 0.131 0.000 0.939 190 R CB 0.716 31.122 30.300 0.178 0.000 1.179 190 R HN -0.127 nan 8.270 nan 0.000 0.472 191 N N 0.345 119.130 118.700 0.141 0.000 2.025 191 N HA -0.191 4.547 4.740 -0.003 0.000 0.194 191 N C 1.349 176.910 175.510 0.086 0.000 1.044 191 N CA 2.561 55.685 53.050 0.123 0.000 0.851 191 N CB -0.136 38.438 38.487 0.145 0.000 1.036 191 N HN 0.720 nan 8.380 nan 0.000 0.422 192 T N -3.382 111.206 114.554 0.057 0.000 2.946 192 T HA 0.033 4.381 4.350 -0.003 0.000 0.271 192 T C 1.667 176.415 174.700 0.080 0.000 1.104 192 T CA 1.134 63.219 62.100 -0.026 0.000 1.114 192 T CB -0.808 67.960 68.868 -0.167 0.000 0.867 192 T HN 0.256 nan 8.240 nan 0.000 0.513 193 G N 1.275 110.150 108.800 0.125 0.000 2.583 193 G HA2 0.358 4.317 3.960 -0.003 0.000 0.215 193 G HA3 0.358 4.317 3.960 -0.003 0.000 0.215 193 G C 1.861 176.775 174.900 0.023 0.000 1.481 193 G CA 0.426 45.546 45.100 0.033 0.000 0.948 193 G HN 0.550 nan 8.290 nan 0.000 0.511 194 A N 0.556 123.407 122.820 0.051 0.000 1.903 194 A HA -0.005 4.313 4.320 -0.003 0.000 0.219 194 A C 2.671 180.331 177.584 0.127 0.000 1.191 194 A CA 2.698 54.784 52.037 0.081 0.000 0.638 194 A CB -1.404 17.647 19.000 0.084 0.000 0.823 194 A HN 0.812 nan 8.150 nan 0.000 0.451 195 G N -0.976 107.905 108.800 0.134 0.000 2.446 195 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 195 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 195 G C 1.774 176.803 174.900 0.214 0.000 1.168 195 G CA 1.082 46.299 45.100 0.196 0.000 0.771 195 G HN 0.572 nan 8.290 nan 0.000 0.551 196 R N -0.677 119.899 120.500 0.126 0.000 2.096 196 R HA 0.021 4.359 4.340 -0.003 0.000 0.235 196 R C 2.509 178.973 176.300 0.272 0.000 1.127 196 R CA 1.111 57.305 56.100 0.157 0.000 0.968 196 R CB -0.433 29.844 30.300 -0.039 0.000 0.861 196 R HN 0.381 nan 8.270 nan 0.000 0.440 197 L N 0.235 121.590 121.223 0.221 0.000 2.093 197 L HA -0.064 4.275 4.340 -0.003 0.000 0.208 197 L C 2.123 179.159 176.870 0.277 0.000 1.085 197 L CA 1.891 56.888 54.840 0.262 0.000 0.755 197 L CB -0.374 41.770 42.059 0.142 0.000 0.904 197 L HN 0.121 nan 8.230 nan 0.000 0.435 198 A N -0.648 122.306 122.820 0.224 0.000 1.929 198 A HA 0.037 4.355 4.320 -0.003 0.000 0.216 198 A C 2.329 179.924 177.584 0.018 0.000 1.176 198 A CA 1.094 53.264 52.037 0.221 0.000 0.628 198 A CB -1.499 17.700 19.000 0.332 0.000 0.816 198 A HN 0.497 nan 8.150 nan 0.000 0.444 199 G N -0.987 107.650 108.800 -0.272 0.000 2.469 199 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.220 199 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.220 199 G C 1.442 176.154 174.900 -0.313 0.000 1.136 199 G CA 1.298 45.768 45.100 -1.050 0.000 0.759 199 G HN 0.537 nan 8.290 nan 0.000 0.562 200 F N 0.377 120.220 119.950 -0.178 0.000 2.149 200 F HA 0.203 4.728 4.527 -0.003 0.000 0.294 200 F C 2.482 178.243 175.800 -0.065 0.000 1.095 200 F CA 1.434 59.350 58.000 -0.139 0.000 1.276 200 F CB -0.032 38.957 39.000 -0.017 0.000 1.023 200 F HN 0.116 nan 8.300 nan 0.000 0.480 201 M N 1.138 120.805 119.600 0.112 0.000 2.446 201 M HA -0.133 4.345 4.480 -0.003 0.000 0.263 201 M C 1.948 178.203 176.300 -0.076 0.000 1.066 201 M CA 1.524 56.827 55.300 0.005 0.000 1.087 201 M CB -0.441 32.257 32.600 0.163 0.000 1.406 201 M HN 0.227 nan 8.290 nan 0.000 0.459 202 K N -0.364 120.011 120.400 -0.042 0.000 2.116 202 K HA 0.122 4.441 4.320 -0.003 0.000 0.203 202 K C 1.747 178.365 176.600 0.030 0.000 1.052 202 K CA 1.565 57.890 56.287 0.063 0.000 0.952 202 K CB -0.656 31.962 32.500 0.198 0.000 0.729 202 K HN 0.152 nan 8.250 nan 0.000 0.446 203 A N 1.123 123.851 122.820 -0.154 0.000 1.933 203 A HA -0.080 4.239 4.320 -0.003 0.000 0.218 203 A C 2.124 179.526 177.584 -0.302 0.000 1.175 203 A CA 1.655 53.462 52.037 -0.383 0.000 0.628 203 A CB -0.533 17.945 19.000 -0.870 0.000 0.814 203 A HN 0.334 nan 8.150 nan 0.000 0.444 204 M N -0.364 119.010 119.600 -0.377 0.000 2.065 204 M HA -0.157 4.321 4.480 -0.003 0.000 0.259 204 M C 1.986 178.199 176.300 -0.145 0.000 1.069 204 M CA 1.619 56.741 55.300 -0.296 0.000 1.110 204 M CB -1.645 30.760 32.600 -0.326 0.000 1.328 204 M HN 0.523 nan 8.290 nan 0.000 0.405 205 E N 0.082 120.229 120.200 -0.089 0.000 2.058 205 E HA -0.224 4.125 4.350 -0.003 0.000 0.194 205 E C 1.985 178.569 176.600 -0.026 0.000 0.997 205 E CA 1.390 57.772 56.400 -0.032 0.000 0.801 205 E CB -0.088 29.617 29.700 0.009 0.000 0.746 205 E HN 0.569 nan 8.360 nan 0.000 0.450 206 E N -0.029 120.161 120.200 -0.017 0.000 2.110 206 E HA -0.171 4.178 4.350 -0.003 0.000 0.193 206 E C 1.861 178.437 176.600 -0.040 0.000 0.988 206 E CA 0.874 57.272 56.400 -0.003 0.000 0.804 206 E CB -0.062 29.657 29.700 0.032 0.000 0.745 206 E HN 0.195 nan 8.360 nan 0.000 0.458 207 A N 0.301 123.070 122.820 -0.084 0.000 2.168 207 A HA -0.031 4.288 4.320 -0.003 0.000 0.215 207 A C 1.275 178.808 177.584 -0.085 0.000 1.152 207 A CA 0.546 52.523 52.037 -0.099 0.000 0.716 207 A CB -0.100 18.814 19.000 -0.144 0.000 0.794 207 A HN 0.301 nan 8.150 nan 0.000 0.465 208 M N -1.702 117.858 119.600 -0.066 0.000 2.965 208 M HA -0.141 4.338 4.480 -0.003 0.000 0.213 208 M C -0.759 175.505 176.300 -0.060 0.000 0.564 208 M CA 0.556 55.825 55.300 -0.052 0.000 0.784 208 M CB -1.665 30.908 32.600 -0.046 0.000 2.816 208 M HN 0.344 nan 8.290 nan 0.000 0.409 209 I N 1.003 121.529 120.570 -0.072 0.000 2.365 209 I HA 0.219 4.387 4.170 -0.003 0.000 0.291 209 I C 0.541 176.641 176.117 -0.028 0.000 1.004 209 I CA -0.242 61.023 61.300 -0.059 0.000 1.311 209 I CB 1.424 39.378 38.000 -0.078 0.000 1.401 209 I HN 0.027 nan 8.210 nan 0.000 0.491 210 K N 4.605 125.000 120.400 -0.007 0.000 2.213 210 K HA 0.416 4.734 4.320 -0.003 0.000 0.270 210 K C -0.819 175.800 176.600 0.033 0.000 1.002 210 K CA -0.379 55.910 56.287 0.002 0.000 0.868 210 K CB 1.838 34.328 32.500 -0.018 0.000 1.093 210 K HN 0.307 nan 8.250 nan 0.000 0.454 211 V N 6.584 126.534 119.914 0.061 0.000 2.334 211 V HA 0.234 4.353 4.120 -0.003 0.000 0.267 211 V C -2.010 174.107 176.094 0.039 0.000 1.040 211 V CA -1.946 60.428 62.300 0.123 0.000 0.866 211 V CB 0.577 32.531 31.823 0.217 0.000 1.019 211 V HN 0.739 nan 8.190 nan 0.000 0.468 212 P HA 0.059 nan 4.420 nan 0.000 0.264 212 P C 0.709 177.940 177.300 -0.115 0.000 1.193 212 P CA -0.104 62.861 63.100 -0.224 0.000 0.763 212 P CB 0.659 31.997 31.700 -0.603 0.000 0.810 213 E N 1.767 121.927 120.200 -0.066 0.000 2.401 213 E HA -0.180 4.169 4.350 -0.003 0.000 0.199 213 E C 1.091 177.701 176.600 0.016 0.000 1.023 213 E CA 1.353 57.752 56.400 -0.003 0.000 0.859 213 E CB -0.579 29.121 29.700 0.000 0.000 0.780 213 E HN 0.380 nan 8.360 nan 0.000 0.523 214 S N -0.874 114.800 115.700 -0.043 0.000 2.561 214 S HA -0.034 4.434 4.470 -0.003 0.000 0.225 214 S C 0.607 175.361 174.600 0.258 0.000 0.977 214 S CA -0.085 58.141 58.200 0.042 0.000 0.926 214 S CB -0.328 62.858 63.200 -0.024 0.000 0.769 214 S HN 0.405 nan 8.310 nan 0.000 0.533 215 W N 1.848 123.139 121.300 -0.014 0.000 3.223 215 W HA 0.553 5.211 4.660 -0.003 0.000 0.389 215 W C -0.267 176.235 176.519 -0.027 0.000 1.118 215 W CA -1.847 55.482 57.345 -0.027 0.000 1.902 215 W CB -0.562 28.883 29.460 -0.025 0.000 1.094 215 W HN 0.193 nan 8.180 nan 0.000 0.666 216 I N 1.462 122.141 120.570 0.180 0.000 2.437 216 I HA 0.214 4.383 4.170 -0.003 0.000 0.279 216 I C -0.633 175.501 176.117 0.029 0.000 1.028 216 I CA -0.600 60.749 61.300 0.082 0.000 1.142 216 I CB 1.020 39.067 38.000 0.078 0.000 1.266 216 I HN -0.492 nan 8.210 nan 0.000 0.461 217 V N 4.687 124.591 119.914 -0.015 0.000 2.487 217 V HA 0.356 4.474 4.120 -0.003 0.000 0.298 217 V C -0.089 175.957 176.094 -0.080 0.000 1.028 217 V CA -0.886 61.393 62.300 -0.035 0.000 0.860 217 V CB 1.672 33.476 31.823 -0.032 0.000 0.991 217 V HN 0.631 nan 8.190 nan 0.000 0.427 218 Q N 2.495 122.250 119.800 -0.075 0.000 2.332 218 Q HA 0.556 4.894 4.340 -0.003 0.000 0.263 218 Q C 0.280 176.200 176.000 -0.133 0.000 0.979 218 Q CA 0.811 56.548 55.803 -0.110 0.000 0.885 218 Q CB 1.230 29.920 28.738 -0.080 0.000 1.218 218 Q HN 1.033 nan 8.270 nan 0.000 0.405 219 G N 1.745 110.421 108.800 -0.206 0.000 3.016 219 G HA2 0.451 4.409 3.960 -0.003 0.000 0.270 219 G HA3 0.451 4.409 3.960 -0.003 0.000 0.270 219 G C -0.945 173.794 174.900 -0.268 0.000 1.352 219 G CA -0.284 44.682 45.100 -0.223 0.000 1.060 219 G HN 0.825 nan 8.290 nan 0.000 0.538 220 D N -3.178 117.080 120.400 -0.238 0.000 2.594 220 D HA 0.170 4.808 4.640 -0.003 0.000 0.256 220 D C 0.358 176.626 176.300 -0.053 0.000 1.393 220 D CA -0.640 53.263 54.000 -0.162 0.000 0.797 220 D CB -0.158 40.635 40.800 -0.012 0.000 1.110 220 D HN 0.228 nan 8.370 nan 0.000 0.495 221 F N 0.116 120.028 119.950 -0.062 0.000 2.699 221 F HA -0.207 4.319 4.527 -0.003 0.000 0.343 221 F C -0.180 175.598 175.800 -0.038 0.000 0.633 221 F CA 0.354 58.303 58.000 -0.085 0.000 1.365 221 F CB -1.601 37.322 39.000 -0.129 0.000 1.795 221 F HN 0.055 nan 8.300 nan 0.000 0.304 222 E N 1.935 122.201 120.200 0.109 0.000 2.158 222 E HA 0.257 4.605 4.350 -0.003 0.000 0.271 222 E C -1.602 175.032 176.600 0.058 0.000 0.911 222 E CA -1.573 54.883 56.400 0.093 0.000 0.767 222 E CB 1.676 31.433 29.700 0.095 0.000 1.120 222 E HN -0.118 nan 8.360 nan 0.000 0.405 223 P HA -0.304 nan 4.420 nan 0.000 0.219 223 P C 1.211 178.547 177.300 0.061 0.000 1.153 223 P CA 1.580 64.712 63.100 0.054 0.000 0.865 223 P CB 0.540 32.262 31.700 0.036 0.000 0.788 224 E N 0.838 121.060 120.200 0.036 0.000 2.058 224 E HA -0.182 4.167 4.350 -0.003 0.000 0.194 224 E C 2.267 178.914 176.600 0.078 0.000 0.997 224 E CA 2.243 58.662 56.400 0.032 0.000 0.801 224 E CB -0.765 28.930 29.700 -0.008 0.000 0.746 224 E HN 0.322 nan 8.360 nan 0.000 0.450 225 S N -0.498 115.224 115.700 0.038 0.000 2.383 225 S HA -0.116 4.352 4.470 -0.003 0.000 0.229 225 S C 2.204 176.810 174.600 0.009 0.000 1.030 225 S CA 1.129 59.337 58.200 0.012 0.000 1.002 225 S CB -1.159 62.022 63.200 -0.032 0.000 0.829 225 S HN 0.417 nan 8.310 nan 0.000 0.467 226 G N 0.536 109.346 108.800 0.017 0.000 2.480 226 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 226 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 226 G C 1.185 176.100 174.900 0.026 0.000 1.200 226 G CA 1.017 46.116 45.100 -0.001 0.000 0.782 226 G HN 0.551 nan 8.290 nan 0.000 0.554 227 Y N 1.338 121.612 120.300 -0.043 0.000 1.979 227 Y HA -0.248 4.300 4.550 -0.003 0.000 0.262 227 Y C 3.166 179.043 175.900 -0.038 0.000 1.142 227 Y CA 2.576 60.653 58.100 -0.038 0.000 1.096 227 Y CB -0.345 38.096 38.460 -0.032 0.000 0.958 227 Y HN 0.090 nan 8.280 nan 0.000 0.484 228 R N 0.068 120.710 120.500 0.238 0.000 2.154 228 R HA -0.232 4.106 4.340 -0.003 0.000 0.248 228 R C 2.297 178.600 176.300 0.005 0.000 1.155 228 R CA 1.481 57.652 56.100 0.117 0.000 0.979 228 R CB -0.813 29.544 30.300 0.095 0.000 0.869 228 R HN 0.550 nan 8.270 nan 0.000 0.452 229 A N -0.637 122.167 122.820 -0.026 0.000 1.874 229 A HA -0.093 4.225 4.320 -0.003 0.000 0.214 229 A C 2.002 179.533 177.584 -0.088 0.000 1.189 229 A CA 1.190 53.193 52.037 -0.057 0.000 0.615 229 A CB -0.405 18.550 19.000 -0.076 0.000 0.830 229 A HN 0.229 nan 8.150 nan 0.000 0.443 230 M N 0.114 119.641 119.600 -0.122 0.000 2.082 230 M HA -0.222 4.256 4.480 -0.003 0.000 0.258 230 M C 2.181 178.385 176.300 -0.160 0.000 1.069 230 M CA 2.239 57.446 55.300 -0.156 0.000 1.102 230 M CB -0.892 31.596 32.600 -0.188 0.000 1.336 230 M HN 0.612 nan 8.290 nan 0.000 0.404 231 Q N -0.646 119.042 119.800 -0.186 0.000 2.045 231 Q HA -0.280 4.059 4.340 -0.003 0.000 0.206 231 Q C 2.201 178.153 176.000 -0.079 0.000 0.991 231 Q CA 2.200 57.909 55.803 -0.156 0.000 0.851 231 Q CB -0.314 28.340 28.738 -0.139 0.000 0.911 231 Q HN 0.667 nan 8.270 nan 0.000 0.418 232 Q N -0.326 119.443 119.800 -0.051 0.000 2.291 232 Q HA -0.130 4.208 4.340 -0.003 0.000 0.205 232 Q C 1.912 177.909 176.000 -0.004 0.000 0.970 232 Q CA 0.811 56.605 55.803 -0.014 0.000 0.876 232 Q CB 0.100 28.837 28.738 -0.001 0.000 0.935 232 Q HN 0.453 nan 8.270 nan 0.000 0.455 233 I N -0.348 120.193 120.570 -0.047 0.000 2.277 233 I HA -0.254 3.915 4.170 -0.003 0.000 0.243 233 I C 1.445 177.510 176.117 -0.088 0.000 1.094 233 I CA 0.918 62.175 61.300 -0.072 0.000 1.393 233 I CB 0.198 38.088 38.000 -0.184 0.000 1.078 233 I HN 0.141 nan 8.210 nan 0.000 0.417 234 L N -1.350 119.812 121.223 -0.102 0.000 2.558 234 L HA 0.119 4.457 4.340 -0.003 0.000 0.225 234 L C 1.933 178.788 176.870 -0.026 0.000 1.128 234 L CA 0.488 55.280 54.840 -0.081 0.000 0.868 234 L CB -0.542 41.456 42.059 -0.102 0.000 1.006 234 L HN -0.065 nan 8.230 nan 0.000 0.454 235 S N -0.123 115.569 115.700 -0.014 0.000 2.720 235 S HA 0.049 4.517 4.470 -0.003 0.000 0.222 235 S C 0.594 175.218 174.600 0.039 0.000 0.958 235 S CA -0.023 58.181 58.200 0.007 0.000 0.943 235 S CB -0.351 62.850 63.200 0.003 0.000 0.779 235 S HN 0.549 nan 8.310 nan 0.000 0.526 236 Q N 0.396 120.237 119.800 0.067 0.000 2.297 236 Q HA 0.462 4.800 4.340 -0.003 0.000 0.268 236 Q C -2.131 173.950 176.000 0.134 0.000 1.045 236 Q CA -2.095 53.776 55.803 0.113 0.000 0.861 236 Q CB 0.809 29.643 28.738 0.161 0.000 1.344 236 Q HN -0.053 nan 8.270 nan 0.000 0.452 237 P HA -0.240 nan 4.420 nan 0.000 0.214 237 P C -0.252 177.188 177.300 0.233 0.000 1.163 237 P CA 1.556 64.743 63.100 0.145 0.000 0.889 237 P CB 0.065 31.835 31.700 0.116 0.000 0.790 238 H N 0.414 119.588 119.070 0.174 0.000 2.541 238 H HA 0.375 4.929 4.556 -0.003 0.000 0.316 238 H C 0.175 175.809 175.328 0.511 0.000 1.043 238 H CA -1.002 55.208 56.048 0.269 0.000 1.232 238 H CB 0.815 30.707 29.762 0.217 0.000 1.406 238 H HN 0.038 nan 8.280 nan 0.000 0.469 239 R N 5.127 125.733 120.500 0.177 0.000 2.740 239 R HA 0.525 4.863 4.340 -0.003 0.000 0.282 239 R C -3.043 172.883 176.300 -0.623 0.000 0.969 239 R CA -2.156 53.837 56.100 -0.177 0.000 0.918 239 R CB 1.844 32.045 30.300 -0.166 0.000 1.175 239 R HN 0.335 nan 8.270 nan 0.000 0.464 240 P HA -0.073 nan 4.420 nan 0.000 0.271 240 P C 0.203 177.220 177.300 -0.472 0.000 1.238 240 P CA 0.013 62.389 63.100 -1.207 0.000 0.794 240 P CB 0.785 31.701 31.700 -1.305 0.000 0.959 241 T N -3.094 111.318 114.554 -0.237 0.000 2.990 241 T HA 0.443 4.791 4.350 -0.003 0.000 0.249 241 T C 0.471 175.092 174.700 -0.132 0.000 1.039 241 T CA 0.446 62.511 62.100 -0.058 0.000 1.036 241 T CB -0.138 68.820 68.868 0.151 0.000 0.994 241 T HN 0.638 nan 8.240 nan 0.000 0.489 242 A N 0.116 122.789 122.820 -0.245 0.000 2.556 242 A HA 0.781 5.099 4.320 -0.003 0.000 0.294 242 A C -1.551 175.895 177.584 -0.230 0.000 1.091 242 A CA -0.667 51.161 52.037 -0.348 0.000 0.704 242 A CB 2.160 20.701 19.000 -0.767 0.000 1.300 242 A HN 0.312 nan 8.150 nan 0.000 0.406 243 V N 1.278 121.092 119.914 -0.167 0.000 2.808 243 V HA 0.536 4.654 4.120 -0.003 0.000 0.308 243 V C -1.593 174.488 176.094 -0.021 0.000 1.099 243 V CA -0.389 61.842 62.300 -0.114 0.000 0.920 243 V CB 1.876 33.599 31.823 -0.166 0.000 1.014 243 V HN 0.935 nan 8.190 nan 0.000 0.425 244 F N 5.770 125.585 119.950 -0.224 0.000 2.404 244 F HA 0.583 5.109 4.527 -0.003 0.000 0.354 244 F C -0.114 175.537 175.800 -0.249 0.000 1.122 244 F CA -1.174 56.671 58.000 -0.259 0.000 1.080 244 F CB 0.863 39.544 39.000 -0.531 0.000 1.131 244 F HN 0.518 nan 8.300 nan 0.000 0.471 245 C N 6.737 125.742 119.300 -0.492 0.000 2.265 245 C HA 0.459 4.917 4.460 -0.003 0.000 0.332 245 C C 1.826 176.400 174.990 -0.694 0.000 1.248 245 C CA 0.149 58.858 59.018 -0.516 0.000 1.727 245 C CB -0.440 27.186 27.740 -0.190 0.000 2.348 245 C HN 1.100 nan 8.230 nan 0.000 0.519 246 G N 3.830 112.160 108.800 -0.782 0.000 2.549 246 G HA2 0.267 4.225 3.960 -0.003 0.000 0.222 246 G HA3 0.267 4.225 3.960 -0.003 0.000 0.222 246 G C 0.678 175.474 174.900 -0.173 0.000 1.100 246 G CA 0.991 45.754 45.100 -0.562 0.000 0.739 246 G HN 1.242 nan 8.290 nan 0.000 0.577 247 G N -1.511 107.246 108.800 -0.071 0.000 2.702 247 G HA2 0.407 4.366 3.960 -0.003 0.000 0.296 247 G HA3 0.407 4.366 3.960 -0.003 0.000 0.296 247 G C -0.276 174.668 174.900 0.072 0.000 1.463 247 G CA -0.072 45.075 45.100 0.078 0.000 0.890 247 G HN -0.107 nan 8.290 nan 0.000 0.534 248 D N 0.722 121.171 120.400 0.082 0.000 2.133 248 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 248 D C 2.559 179.002 176.300 0.237 0.000 0.997 248 D CA 0.862 54.925 54.000 0.105 0.000 0.840 248 D CB 0.205 41.006 40.800 0.003 0.000 0.947 248 D HN 0.318 nan 8.370 nan 0.000 0.452 249 I N 0.376 121.063 120.570 0.194 0.000 2.226 249 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 249 I C 2.368 178.572 176.117 0.145 0.000 1.100 249 I CA 0.988 62.409 61.300 0.201 0.000 1.374 249 I CB -0.813 37.272 38.000 0.142 0.000 1.057 249 I HN 0.128 nan 8.210 nan 0.000 0.413 250 M N 0.169 119.833 119.600 0.106 0.000 2.175 250 M HA -0.151 4.327 4.480 -0.003 0.000 0.264 250 M C 2.460 178.790 176.300 0.049 0.000 1.063 250 M CA 1.661 56.988 55.300 0.044 0.000 1.119 250 M CB -0.369 32.209 32.600 -0.035 0.000 1.377 250 M HN 0.247 nan 8.290 nan 0.000 0.415 251 A N 0.512 123.386 122.820 0.090 0.000 1.883 251 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 251 A C 2.184 179.854 177.584 0.143 0.000 1.186 251 A CA 1.949 54.051 52.037 0.108 0.000 0.624 251 A CB -0.816 18.277 19.000 0.156 0.000 0.822 251 A HN 0.569 nan 8.150 nan 0.000 0.444 252 M N -0.217 119.516 119.600 0.222 0.000 2.144 252 M HA -0.162 4.317 4.480 -0.003 0.000 0.260 252 M C 2.005 178.299 176.300 -0.010 0.000 1.067 252 M CA 2.031 57.329 55.300 -0.003 0.000 1.095 252 M CB -0.512 31.946 32.600 -0.236 0.000 1.365 252 M HN 0.433 nan 8.290 nan 0.000 0.406 253 G N -0.459 108.367 108.800 0.044 0.000 2.421 253 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.216 253 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.216 253 G C 1.505 176.444 174.900 0.065 0.000 1.171 253 G CA 0.978 46.135 45.100 0.094 0.000 0.775 253 G HN 0.634 nan 8.290 nan 0.000 0.543 254 A N 0.514 123.335 122.820 0.001 0.000 1.908 254 A HA 0.020 4.339 4.320 -0.003 0.000 0.218 254 A C 2.367 179.910 177.584 -0.069 0.000 1.181 254 A CA 1.462 53.460 52.037 -0.066 0.000 0.627 254 A CB -0.435 18.527 19.000 -0.065 0.000 0.818 254 A HN 0.286 nan 8.150 nan 0.000 0.445 255 L N -0.547 120.667 121.223 -0.016 0.000 2.042 255 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 255 L C 2.798 179.649 176.870 -0.032 0.000 1.076 255 L CA 1.527 56.358 54.840 -0.014 0.000 0.749 255 L CB -1.799 40.271 42.059 0.019 0.000 0.893 255 L HN 0.612 nan 8.230 nan 0.000 0.432 256 C N -0.698 118.598 119.300 -0.007 0.000 2.418 256 C HA -0.238 4.221 4.460 -0.003 0.000 0.280 256 C C 3.016 177.977 174.990 -0.048 0.000 1.223 256 C CA 1.033 60.080 59.018 0.048 0.000 1.736 256 C CB -1.077 26.803 27.740 0.234 0.000 2.056 256 C HN 0.635 nan 8.230 nan 0.000 0.459 257 A N 0.224 122.851 122.820 -0.323 0.000 1.903 257 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 257 A C 2.405 179.827 177.584 -0.270 0.000 1.191 257 A CA 2.887 54.560 52.037 -0.606 0.000 0.638 257 A CB -1.263 17.177 19.000 -0.932 0.000 0.823 257 A HN 0.880 nan 8.150 nan 0.000 0.451 258 A N -0.349 122.360 122.820 -0.185 0.000 1.883 258 A HA -0.244 4.075 4.320 -0.003 0.000 0.217 258 A C 1.849 179.388 177.584 -0.074 0.000 1.186 258 A CA 2.281 54.249 52.037 -0.115 0.000 0.624 258 A CB -0.937 18.011 19.000 -0.087 0.000 0.822 258 A HN 0.613 nan 8.150 nan 0.000 0.444 259 D N -0.353 120.016 120.400 -0.052 0.000 2.116 259 D HA -0.186 4.453 4.640 -0.003 0.000 0.193 259 D C 1.943 178.235 176.300 -0.015 0.000 0.998 259 D CA 1.687 55.674 54.000 -0.021 0.000 0.836 259 D CB -0.081 40.717 40.800 -0.003 0.000 0.951 259 D HN 0.644 nan 8.370 nan 0.000 0.449 260 E N -0.299 119.892 120.200 -0.014 0.000 2.268 260 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 260 E C 1.694 178.286 176.600 -0.013 0.000 0.995 260 E CA 0.561 56.966 56.400 0.009 0.000 0.836 260 E CB -0.198 29.541 29.700 0.064 0.000 0.763 260 E HN 0.526 nan 8.360 nan 0.000 0.491 261 M N 0.050 119.622 119.600 -0.046 0.000 2.494 261 M HA 0.146 4.625 4.480 -0.003 0.000 0.232 261 M C 0.953 177.235 176.300 -0.029 0.000 1.137 261 M CA 0.527 55.801 55.300 -0.043 0.000 1.012 261 M CB 0.446 33.003 32.600 -0.072 0.000 1.567 261 M HN 0.250 nan 8.290 nan 0.000 0.486 262 G N 1.625 110.412 108.800 -0.022 0.000 2.168 262 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.257 262 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.257 262 G C -0.180 174.710 174.900 -0.016 0.000 0.997 262 G CA -0.066 45.026 45.100 -0.014 0.000 0.708 262 G HN 0.321 nan 8.290 nan 0.000 0.520 263 L N -0.044 121.162 121.223 -0.028 0.000 2.350 263 L HA 0.674 5.012 4.340 -0.003 0.000 0.275 263 L C 0.762 177.619 176.870 -0.022 0.000 1.099 263 L CA -1.025 53.798 54.840 -0.028 0.000 0.808 263 L CB 1.222 43.254 42.059 -0.046 0.000 1.149 263 L HN 0.074 nan 8.230 nan 0.000 0.442 264 R N 1.657 122.149 120.500 -0.013 0.000 2.265 264 R HA 0.513 4.851 4.340 -0.003 0.000 0.319 264 R C -1.298 175.000 176.300 -0.003 0.000 1.006 264 R CA -0.654 55.444 56.100 -0.004 0.000 0.880 264 R CB 1.132 31.434 30.300 0.003 0.000 1.077 264 R HN 0.324 nan 8.270 nan 0.000 0.454 265 V N 7.474 127.390 119.914 0.003 0.000 2.347 265 V HA 0.361 4.479 4.120 -0.003 0.000 0.280 265 V C -1.603 174.506 176.094 0.024 0.000 1.021 265 V CA -1.109 61.197 62.300 0.009 0.000 0.847 265 V CB 2.015 33.842 31.823 0.007 0.000 0.990 265 V HN 0.716 nan 8.190 nan 0.000 0.444 266 P HA 0.163 nan 4.420 nan 0.000 0.280 266 P C 0.588 177.907 177.300 0.031 0.000 1.431 266 P CA -0.140 62.978 63.100 0.029 0.000 1.058 266 P CB 0.878 32.608 31.700 0.049 0.000 1.521 267 Q N 0.276 120.091 119.800 0.025 0.000 2.152 267 Q HA -0.168 4.170 4.340 -0.003 0.000 0.206 267 Q C 1.617 177.629 176.000 0.021 0.000 0.985 267 Q CA 1.951 57.768 55.803 0.024 0.000 0.863 267 Q CB -0.562 28.187 28.738 0.018 0.000 0.904 267 Q HN 0.343 nan 8.270 nan 0.000 0.422 268 D N -0.882 119.525 120.400 0.010 0.000 2.338 268 D HA 0.067 4.705 4.640 -0.003 0.000 0.224 268 D C -0.077 176.220 176.300 -0.005 0.000 0.967 268 D CA 0.737 54.739 54.000 0.002 0.000 0.896 268 D CB 0.951 41.745 40.800 -0.010 0.000 1.028 268 D HN 0.082 nan 8.370 nan 0.000 0.493 269 V N -0.190 119.716 119.914 -0.014 0.000 2.808 269 V HA 0.415 4.533 4.120 -0.003 0.000 0.308 269 V C -0.193 175.882 176.094 -0.032 0.000 1.099 269 V CA -1.010 61.266 62.300 -0.040 0.000 0.920 269 V CB 2.002 33.777 31.823 -0.080 0.000 1.014 269 V HN -0.215 nan 8.190 nan 0.000 0.425 270 S N 3.946 119.614 115.700 -0.055 0.000 2.562 270 S HA 0.784 5.252 4.470 -0.003 0.000 0.275 270 S C -0.671 173.887 174.600 -0.071 0.000 1.281 270 S CA -0.385 57.783 58.200 -0.053 0.000 1.045 270 S CB 1.150 64.284 63.200 -0.110 0.000 0.962 270 S HN 0.654 nan 8.310 nan 0.000 0.503 271 L N 4.249 125.463 121.223 -0.015 0.000 2.408 271 L HA 0.653 4.991 4.340 -0.003 0.000 0.268 271 L C -1.045 175.852 176.870 0.045 0.000 0.986 271 L CA -0.648 54.191 54.840 -0.002 0.000 0.820 271 L CB 1.518 43.582 42.059 0.008 0.000 1.303 271 L HN 0.731 nan 8.230 nan 0.000 0.411 272 I N 3.472 124.092 120.570 0.084 0.000 2.466 272 I HA 0.675 4.843 4.170 -0.003 0.000 0.289 272 I C 0.121 176.350 176.117 0.187 0.000 1.026 272 I CA -0.252 61.126 61.300 0.129 0.000 1.078 272 I CB 1.798 39.885 38.000 0.145 0.000 1.249 272 I HN 0.705 nan 8.210 nan 0.000 0.429 273 G N 5.643 114.513 108.800 0.116 0.000 2.702 273 G HA2 0.381 4.339 3.960 -0.003 0.000 0.254 273 G HA3 0.381 4.339 3.960 -0.003 0.000 0.254 273 G C -1.950 173.099 174.900 0.248 0.000 1.380 273 G CA -0.436 44.742 45.100 0.129 0.000 1.042 273 G HN 0.625 nan 8.290 nan 0.000 0.557 274 Y N -0.749 119.589 120.300 0.063 0.000 2.313 274 Y HA 0.406 4.955 4.550 -0.003 0.000 0.320 274 Y C -0.544 175.345 175.900 -0.017 0.000 1.171 274 Y CA -0.632 57.517 58.100 0.081 0.000 1.093 274 Y CB 1.806 40.379 38.460 0.189 0.000 1.224 274 Y HN 0.663 nan 8.280 nan 0.000 0.421 275 D N 1.564 122.171 120.400 0.344 0.000 2.720 275 D HA -0.167 4.471 4.640 -0.003 0.000 0.248 275 D C -0.707 175.648 176.300 0.093 0.000 0.431 275 D CA 0.971 55.084 54.000 0.188 0.000 0.877 275 D CB -0.731 40.108 40.800 0.066 0.000 1.521 275 D HN 0.481 nan 8.370 nan 0.000 0.680 276 N N 0.547 119.272 118.700 0.042 0.000 2.610 276 N HA -0.148 4.591 4.740 -0.003 0.000 0.271 276 N C -0.541 175.010 175.510 0.068 0.000 1.146 276 N CA 0.926 53.998 53.050 0.038 0.000 0.711 276 N CB -1.094 37.490 38.487 0.163 0.000 0.883 276 N HN 0.423 nan 8.380 nan 0.000 0.548 277 V N 0.074 119.990 119.914 0.005 0.000 2.743 277 V HA 0.482 4.600 4.120 -0.003 0.000 0.301 277 V C 1.963 178.065 176.094 0.015 0.000 1.057 277 V CA -0.542 61.782 62.300 0.039 0.000 1.006 277 V CB 1.587 33.446 31.823 0.061 0.000 1.024 277 V HN 0.397 nan 8.190 nan 0.000 0.473 278 R N 1.615 122.144 120.500 0.049 0.000 2.196 278 R HA -0.217 4.121 4.340 -0.003 0.000 0.259 278 R C 1.635 177.990 176.300 0.091 0.000 1.154 278 R CA 2.322 58.457 56.100 0.059 0.000 0.976 278 R CB -0.494 29.850 30.300 0.073 0.000 0.888 278 R HN 0.865 nan 8.270 nan 0.000 0.453 279 N N -0.004 118.778 118.700 0.137 0.000 2.416 279 N HA 0.016 4.754 4.740 -0.003 0.000 0.177 279 N C 1.606 177.220 175.510 0.173 0.000 1.036 279 N CA 0.848 54.056 53.050 0.263 0.000 0.901 279 N CB -0.223 38.486 38.487 0.371 0.000 0.976 279 N HN 0.204 nan 8.380 nan 0.000 0.444 280 A N 2.244 124.938 122.820 -0.209 0.000 1.909 280 A HA -0.281 4.037 4.320 -0.003 0.000 0.221 280 A C 2.228 179.557 177.584 -0.426 0.000 1.223 280 A CA 1.833 53.395 52.037 -0.792 0.000 0.658 280 A CB -0.714 17.910 19.000 -0.627 0.000 0.831 280 A HN 0.206 nan 8.150 nan 0.000 0.462 281 R N -1.113 119.206 120.500 -0.302 0.000 2.127 281 R HA -0.171 4.168 4.340 -0.003 0.000 0.238 281 R C 1.410 177.539 176.300 -0.286 0.000 1.134 281 R CA 2.003 57.889 56.100 -0.358 0.000 0.975 281 R CB -0.498 29.473 30.300 -0.548 0.000 0.865 281 R HN 0.721 nan 8.270 nan 0.000 0.447 282 Y N -0.585 119.785 120.300 0.117 0.000 2.502 282 Y HA 0.040 4.588 4.550 -0.003 0.000 0.295 282 Y C 0.431 176.501 175.900 0.284 0.000 1.193 282 Y CA -0.864 57.334 58.100 0.165 0.000 1.295 282 Y CB 0.060 38.601 38.460 0.134 0.000 1.059 282 Y HN -0.151 nan 8.280 nan 0.000 0.514 283 F N 0.290 120.306 119.950 0.109 0.000 2.480 283 F HA 0.143 4.668 4.527 -0.003 0.000 0.319 283 F C 0.851 176.692 175.800 0.068 0.000 1.230 283 F CA -0.540 57.507 58.000 0.079 0.000 1.285 283 F CB 0.426 39.453 39.000 0.044 0.000 1.208 283 F HN -0.371 nan 8.300 nan 0.000 0.579 284 T N 4.043 118.723 114.554 0.211 0.000 2.864 284 T HA 0.375 4.723 4.350 -0.003 0.000 0.310 284 T C -2.306 172.456 174.700 0.104 0.000 1.040 284 T CA -1.042 61.135 62.100 0.130 0.000 0.977 284 T CB 1.335 70.250 68.868 0.078 0.000 0.976 284 T HN 0.241 nan 8.240 nan 0.000 0.459 285 P HA 0.514 nan 4.420 nan 0.000 0.279 285 P C -0.673 176.701 177.300 0.122 0.000 1.276 285 P CA -0.741 62.418 63.100 0.098 0.000 0.801 285 P CB 0.511 32.251 31.700 0.067 0.000 1.127 286 A N 0.953 123.819 122.820 0.077 0.000 2.553 286 A HA 0.097 4.415 4.320 -0.003 0.000 0.258 286 A C 0.242 177.829 177.584 0.005 0.000 1.069 286 A CA -0.092 51.961 52.037 0.026 0.000 0.767 286 A CB -1.171 17.810 19.000 -0.032 0.000 0.997 286 A HN 0.553 nan 8.150 nan 0.000 0.512 287 L N 3.816 125.020 121.223 -0.033 0.000 2.410 287 L HA 0.270 4.609 4.340 -0.003 0.000 0.273 287 L C 0.595 177.404 176.870 -0.101 0.000 1.144 287 L CA 0.951 55.752 54.840 -0.065 0.000 0.863 287 L CB 0.566 42.514 42.059 -0.185 0.000 1.140 287 L HN 0.671 nan 8.230 nan 0.000 0.463 288 T N 4.244 118.764 114.554 -0.057 0.000 2.856 288 T HA 0.546 4.894 4.350 -0.003 0.000 0.292 288 T C -0.043 174.595 174.700 -0.103 0.000 0.980 288 T CA -0.173 61.875 62.100 -0.087 0.000 1.091 288 T CB 0.900 69.739 68.868 -0.049 0.000 0.936 288 T HN 0.825 nan 8.240 nan 0.000 0.503 289 T N 1.947 116.411 114.554 -0.151 0.000 2.749 289 T HA 0.454 4.802 4.350 -0.003 0.000 0.310 289 T C -1.542 173.037 174.700 -0.202 0.000 1.496 289 T CA -0.756 61.261 62.100 -0.139 0.000 1.006 289 T CB 0.741 69.550 68.868 -0.098 0.000 1.457 289 T HN 0.293 nan 8.240 nan 0.000 0.497 290 I N 3.785 124.178 120.570 -0.294 0.000 2.371 290 I HA 0.266 4.434 4.170 -0.003 0.000 0.290 290 I C 0.633 176.582 176.117 -0.281 0.000 1.028 290 I CA -0.349 60.688 61.300 -0.438 0.000 1.345 290 I CB 0.658 38.030 38.000 -1.047 0.000 1.407 290 I HN 0.647 nan 8.210 nan 0.000 0.501 291 H N 6.903 125.848 119.070 -0.208 0.000 2.517 291 H HA 0.274 4.829 4.556 -0.003 0.000 0.317 291 H C -0.764 174.559 175.328 -0.008 0.000 1.080 291 H CA -0.622 55.376 56.048 -0.084 0.000 1.301 291 H CB 1.397 31.117 29.762 -0.070 0.000 1.425 291 H HN 0.617 nan 8.280 nan 0.000 0.471 292 Q N 6.702 126.190 119.800 -0.521 0.000 2.278 292 Q HA 0.305 4.643 4.340 -0.003 0.000 0.257 292 Q C -2.531 173.044 176.000 -0.709 0.000 0.928 292 Q CA -2.063 53.528 55.803 -0.352 0.000 0.932 292 Q CB 1.381 30.142 28.738 0.039 0.000 1.221 292 Q HN 0.455 nan 8.270 nan 0.000 0.434 293 P HA 0.011 nan 4.420 nan 0.000 0.263 293 P C -0.751 176.498 177.300 -0.084 0.000 1.276 293 P CA 0.287 63.305 63.100 -0.137 0.000 0.986 293 P CB 0.579 32.295 31.700 0.026 0.000 1.105 294 K N 1.780 122.135 120.400 -0.074 0.000 2.044 294 K HA -0.116 4.203 4.320 -0.003 0.000 0.204 294 K C 1.192 177.763 176.600 -0.048 0.000 1.049 294 K CA 1.589 57.832 56.287 -0.073 0.000 0.945 294 K CB -0.185 32.258 32.500 -0.094 0.000 0.724 294 K HN 0.287 nan 8.250 nan 0.000 0.440 295 D N 0.314 120.709 120.400 -0.009 0.000 2.103 295 D HA -0.166 4.472 4.640 -0.003 0.000 0.190 295 D C 1.847 178.140 176.300 -0.010 0.000 0.997 295 D CA 1.986 55.979 54.000 -0.011 0.000 0.833 295 D CB -0.176 40.630 40.800 0.010 0.000 0.961 295 D HN 0.105 nan 8.370 nan 0.000 0.447 296 S N 0.067 115.773 115.700 0.010 0.000 2.442 296 S HA -0.116 4.353 4.470 -0.003 0.000 0.236 296 S C 1.954 176.554 174.600 -0.000 0.000 1.007 296 S CA 0.354 58.562 58.200 0.013 0.000 0.965 296 S CB -0.329 62.890 63.200 0.031 0.000 0.773 296 S HN 0.230 nan 8.310 nan 0.000 0.504 297 L N 1.286 122.499 121.223 -0.016 0.000 2.156 297 L HA 0.049 4.388 4.340 -0.003 0.000 0.208 297 L C 2.433 179.284 176.870 -0.032 0.000 1.095 297 L CA 1.056 55.880 54.840 -0.027 0.000 0.770 297 L CB -0.766 41.268 42.059 -0.042 0.000 0.914 297 L HN 0.462 nan 8.230 nan 0.000 0.439 298 G N -0.483 108.292 108.800 -0.041 0.000 2.454 298 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.214 298 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.214 298 G C 1.309 176.204 174.900 -0.008 0.000 1.217 298 G CA 0.663 45.735 45.100 -0.047 0.000 0.799 298 G HN 0.529 nan 8.290 nan 0.000 0.538 299 E N 0.019 120.214 120.200 -0.008 0.000 2.097 299 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 299 E C 2.264 178.906 176.600 0.071 0.000 1.000 299 E CA 1.850 58.272 56.400 0.036 0.000 0.804 299 E CB -0.636 29.075 29.700 0.018 0.000 0.740 299 E HN 0.299 nan 8.360 nan 0.000 0.454 300 T N 0.339 114.913 114.554 0.033 0.000 2.833 300 T HA -0.066 4.282 4.350 -0.003 0.000 0.269 300 T C 1.777 176.487 174.700 0.017 0.000 1.054 300 T CA 1.235 63.348 62.100 0.022 0.000 1.135 300 T CB -0.252 68.621 68.868 0.008 0.000 0.869 300 T HN 0.435 nan 8.240 nan 0.000 0.466 301 A N 0.957 123.790 122.820 0.021 0.000 1.872 301 A HA 0.036 4.354 4.320 -0.003 0.000 0.214 301 A C 1.946 179.554 177.584 0.039 0.000 1.187 301 A CA 1.040 53.080 52.037 0.005 0.000 0.614 301 A CB -0.967 18.026 19.000 -0.011 0.000 0.826 301 A HN 0.415 nan 8.150 nan 0.000 0.442 302 F N 1.829 121.720 119.950 -0.099 0.000 2.025 302 F HA -0.277 4.249 4.527 -0.003 0.000 0.297 302 F C 2.122 177.846 175.800 -0.126 0.000 1.132 302 F CA 2.170 60.096 58.000 -0.123 0.000 1.191 302 F CB -0.601 38.330 39.000 -0.116 0.000 0.963 302 F HN 0.238 nan 8.300 nan 0.000 0.481 303 N N 0.310 119.030 118.700 0.033 0.000 2.069 303 N HA -0.275 4.463 4.740 -0.003 0.000 0.196 303 N C 1.961 177.385 175.510 -0.145 0.000 1.024 303 N CA 2.291 55.292 53.050 -0.081 0.000 0.869 303 N CB -0.686 37.805 38.487 0.008 0.000 1.035 303 N HN 0.390 nan 8.380 nan 0.000 0.434 304 M N -0.219 119.319 119.600 -0.102 0.000 2.065 304 M HA -0.153 4.325 4.480 -0.003 0.000 0.259 304 M C 2.095 178.305 176.300 -0.151 0.000 1.069 304 M CA 1.120 56.358 55.300 -0.104 0.000 1.110 304 M CB -0.380 32.173 32.600 -0.078 0.000 1.328 304 M HN 0.085 nan 8.290 nan 0.000 0.405 305 L N 0.498 121.606 121.223 -0.193 0.000 1.971 305 L HA -0.234 4.105 4.340 -0.003 0.000 0.215 305 L C 2.251 178.939 176.870 -0.303 0.000 1.072 305 L CA 1.749 56.450 54.840 -0.232 0.000 0.758 305 L CB -0.808 41.093 42.059 -0.264 0.000 0.889 305 L HN 0.182 nan 8.230 nan 0.000 0.433 306 L N -0.229 120.702 121.223 -0.486 0.000 2.089 306 L HA -0.294 4.044 4.340 -0.003 0.000 0.213 306 L C 2.261 178.979 176.870 -0.253 0.000 1.079 306 L CA 2.046 56.601 54.840 -0.476 0.000 0.758 306 L CB -1.194 40.516 42.059 -0.583 0.000 0.891 306 L HN 0.513 nan 8.230 nan 0.000 0.433 307 D N -0.629 119.654 120.400 -0.196 0.000 2.095 307 D HA -0.221 4.417 4.640 -0.003 0.000 0.192 307 D C 2.295 178.536 176.300 -0.098 0.000 0.990 307 D CA 1.502 55.430 54.000 -0.120 0.000 0.836 307 D CB -0.072 40.672 40.800 -0.094 0.000 0.979 307 D HN 0.176 nan 8.370 nan 0.000 0.447 308 R N -0.065 120.378 120.500 -0.095 0.000 2.119 308 R HA -0.157 4.182 4.340 -0.003 0.000 0.246 308 R C 2.466 178.728 176.300 -0.063 0.000 1.146 308 R CA 1.090 57.151 56.100 -0.066 0.000 0.962 308 R CB -0.421 29.840 30.300 -0.065 0.000 0.863 308 R HN 0.401 nan 8.270 nan 0.000 0.442 309 I N 0.022 120.533 120.570 -0.098 0.000 2.055 309 I HA -0.279 3.889 4.170 -0.003 0.000 0.228 309 I C 2.651 178.731 176.117 -0.060 0.000 1.050 309 I CA 1.648 62.900 61.300 -0.080 0.000 1.326 309 I CB -1.110 36.819 38.000 -0.119 0.000 1.077 309 I HN 0.110 nan 8.210 nan 0.000 0.392 310 V N 1.302 121.171 119.914 -0.076 0.000 2.252 310 V HA -0.244 3.875 4.120 -0.003 0.000 0.249 310 V C 1.600 177.672 176.094 -0.037 0.000 1.056 310 V CA 2.229 64.498 62.300 -0.052 0.000 1.022 310 V CB -1.020 30.772 31.823 -0.051 0.000 0.641 310 V HN 0.476 nan 8.190 nan 0.000 0.445 311 N N 0.428 119.103 118.700 -0.041 0.000 2.413 311 N HA 0.081 4.820 4.740 -0.003 0.000 0.207 311 N C 0.494 175.992 175.510 -0.020 0.000 1.206 311 N CA 0.296 53.329 53.050 -0.027 0.000 0.832 311 N CB -0.472 37.997 38.487 -0.030 0.000 1.037 311 N HN 0.651 nan 8.380 nan 0.000 0.467 312 K N 0.808 121.197 120.400 -0.019 0.000 3.333 312 K HA -0.266 4.053 4.320 -0.003 0.000 0.267 312 K C 0.340 176.936 176.600 -0.006 0.000 0.863 312 K CA 0.390 56.672 56.287 -0.008 0.000 0.646 312 K CB -0.894 31.608 32.500 0.004 0.000 1.499 312 K HN 0.441 nan 8.250 nan 0.000 0.461 313 R N 0.983 121.474 120.500 -0.016 0.000 2.734 313 R HA -0.046 4.292 4.340 -0.003 0.000 0.266 313 R C 0.781 177.081 176.300 -0.001 0.000 1.044 313 R CA 0.341 56.434 56.100 -0.011 0.000 1.128 313 R CB 0.555 30.842 30.300 -0.022 0.000 1.010 313 R HN 0.162 nan 8.270 nan 0.000 0.461 314 E N 2.059 122.263 120.200 0.007 0.000 2.414 314 E HA 0.030 4.378 4.350 -0.003 0.000 0.208 314 E C -0.339 176.275 176.600 0.023 0.000 0.820 314 E CA 0.246 56.658 56.400 0.019 0.000 1.143 314 E CB 0.439 30.152 29.700 0.022 0.000 1.150 314 E HN 0.645 nan 8.360 nan 0.000 0.540 315 E N 3.481 123.690 120.200 0.014 0.000 2.354 315 E HA 0.138 4.486 4.350 -0.003 0.000 0.269 315 E C -2.333 174.272 176.600 0.007 0.000 1.036 315 E CA -1.746 54.663 56.400 0.014 0.000 0.876 315 E CB 0.648 30.353 29.700 0.008 0.000 1.009 315 E HN -0.056 nan 8.360 nan 0.000 0.416 316 P HA 0.056 nan 4.420 nan 0.000 0.282 316 P C -0.987 176.305 177.300 -0.014 0.000 1.274 316 P CA -0.112 62.985 63.100 -0.005 0.000 0.770 316 P CB 1.102 32.802 31.700 0.000 0.000 0.867 317 Q N 2.007 121.792 119.800 -0.025 0.000 2.293 317 Q HA 0.642 4.980 4.340 -0.003 0.000 0.216 317 Q C -0.553 175.429 176.000 -0.029 0.000 1.003 317 Q CA -0.485 55.303 55.803 -0.024 0.000 0.995 317 Q CB 1.268 29.989 28.738 -0.028 0.000 1.172 317 Q HN 0.569 nan 8.270 nan 0.000 0.518 318 S N -0.019 115.667 115.700 -0.024 0.000 2.570 318 S HA 0.541 5.009 4.470 -0.003 0.000 0.286 318 S C -1.656 172.933 174.600 -0.017 0.000 1.143 318 S CA -0.728 57.458 58.200 -0.022 0.000 0.921 318 S CB 0.446 63.638 63.200 -0.014 0.000 1.108 318 S HN 0.512 nan 8.310 nan 0.000 0.456 319 I N 2.854 123.411 120.570 -0.021 0.000 2.582 319 I HA 0.437 4.606 4.170 -0.003 0.000 0.292 319 I C -0.275 175.826 176.117 -0.027 0.000 1.066 319 I CA -0.576 60.715 61.300 -0.016 0.000 1.053 319 I CB 2.270 40.262 38.000 -0.013 0.000 1.241 319 I HN 0.703 nan 8.210 nan 0.000 0.421 320 E N 5.020 125.201 120.200 -0.031 0.000 2.283 320 E HA 0.642 4.990 4.350 -0.003 0.000 0.271 320 E C -0.933 175.594 176.600 -0.121 0.000 1.031 320 E CA -0.798 55.545 56.400 -0.094 0.000 0.868 320 E CB 2.244 31.879 29.700 -0.107 0.000 1.094 320 E HN 0.360 nan 8.360 nan 0.000 0.401 321 V N -1.181 118.589 119.914 -0.241 0.000 3.158 321 V HA 0.529 4.647 4.120 -0.003 0.000 0.311 321 V C -0.615 175.216 176.094 -0.438 0.000 1.181 321 V CA -1.036 61.162 62.300 -0.170 0.000 1.054 321 V CB 2.115 33.902 31.823 -0.061 0.000 1.085 321 V HN 0.663 nan 8.190 nan 0.000 0.446 322 H N 0.693 119.797 119.070 0.057 0.000 2.856 322 H HA 0.530 5.085 4.556 -0.003 0.000 0.355 322 H C -2.846 172.523 175.328 0.068 0.000 1.079 322 H CA -1.259 54.829 56.048 0.067 0.000 1.240 322 H CB 2.692 32.489 29.762 0.059 0.000 1.701 322 H HN 0.562 nan 8.280 nan 0.000 0.527 323 P HA 0.214 nan 4.420 nan 0.000 0.279 323 P C -0.440 176.918 177.300 0.096 0.000 1.239 323 P CA -0.550 62.614 63.100 0.107 0.000 0.789 323 P CB 1.348 33.111 31.700 0.104 0.000 0.933 324 R N 2.698 123.249 120.500 0.085 0.000 2.532 324 R HA 0.463 4.802 4.340 -0.003 0.000 0.297 324 R C -0.611 175.670 176.300 -0.033 0.000 0.984 324 R CA -1.058 55.066 56.100 0.040 0.000 0.884 324 R CB 1.176 31.517 30.300 0.069 0.000 1.182 324 R HN 0.327 nan 8.270 nan 0.000 0.442 325 L N 5.069 126.234 121.223 -0.096 0.000 2.559 325 L HA 0.138 4.476 4.340 -0.003 0.000 0.274 325 L C -0.554 176.213 176.870 -0.170 0.000 1.205 325 L CA 0.485 55.217 54.840 -0.180 0.000 0.907 325 L CB 0.279 42.202 42.059 -0.227 0.000 1.153 325 L HN 0.696 nan 8.230 nan 0.000 0.490 326 I N 5.208 125.665 120.570 -0.189 0.000 2.412 326 I HA 0.336 4.504 4.170 -0.003 0.000 0.296 326 I C 0.191 176.184 176.117 -0.207 0.000 0.987 326 I CA -0.465 60.735 61.300 -0.167 0.000 1.180 326 I CB 1.690 39.605 38.000 -0.141 0.000 1.340 326 I HN 0.601 nan 8.210 nan 0.000 0.455 327 E N 5.316 125.419 120.200 -0.161 0.000 2.158 327 E HA 0.479 4.827 4.350 -0.003 0.000 0.271 327 E C -0.309 176.244 176.600 -0.079 0.000 0.911 327 E CA -0.391 55.926 56.400 -0.139 0.000 0.767 327 E CB 2.264 31.921 29.700 -0.071 0.000 1.120 327 E HN 0.518 nan 8.360 nan 0.000 0.405 328 R N 1.697 122.164 120.500 -0.056 0.000 2.792 328 R HA 0.452 4.790 4.340 -0.003 0.000 0.100 328 R C 0.474 176.780 176.300 0.010 0.000 0.904 328 R CA -0.457 55.623 56.100 -0.035 0.000 0.707 328 R CB 0.616 30.877 30.300 -0.065 0.000 0.663 328 R HN 0.286 nan 8.270 nan 0.000 0.354 329 R N 0.122 120.631 120.500 0.015 0.000 2.572 329 R HA 0.160 4.498 4.340 -0.003 0.000 0.370 329 R C 0.709 177.039 176.300 0.050 0.000 1.005 329 R CA 0.225 56.347 56.100 0.037 0.000 1.146 329 R CB 1.165 31.483 30.300 0.030 0.000 1.390 329 R HN 0.372 nan 8.270 nan 0.000 0.553 330 S N -0.723 115.008 115.700 0.053 0.000 2.577 330 S HA 0.180 4.648 4.470 -0.003 0.000 0.219 330 S C 0.532 175.177 174.600 0.075 0.000 0.962 330 S CA -0.288 57.947 58.200 0.059 0.000 0.921 330 S CB 0.428 63.661 63.200 0.055 0.000 0.789 330 S HN -0.051 nan 8.310 nan 0.000 0.497 331 V N 1.322 121.302 119.914 0.110 0.000 2.656 331 V HA 0.857 4.975 4.120 -0.003 0.000 0.307 331 V C -0.094 176.082 176.094 0.137 0.000 1.051 331 V CA -0.460 61.928 62.300 0.148 0.000 0.893 331 V CB 1.488 33.462 31.823 0.252 0.000 0.999 331 V HN 0.532 nan 8.190 nan 0.000 0.426 332 A N 2.516 125.429 122.820 0.155 0.000 2.423 332 A HA 0.753 5.071 4.320 -0.003 0.000 0.304 332 A C -0.827 176.831 177.584 0.124 0.000 1.104 332 A CA -0.730 51.376 52.037 0.115 0.000 0.757 332 A CB 1.053 20.110 19.000 0.094 0.000 1.313 332 A HN 0.734 nan 8.150 nan 0.000 0.423 333 D N 0.924 121.325 120.400 0.001 0.000 2.525 333 D HA 0.355 4.993 4.640 -0.003 0.000 0.235 333 D C 0.802 176.956 176.300 -0.243 0.000 1.137 333 D CA 1.285 55.217 54.000 -0.114 0.000 0.868 333 D CB 0.954 41.709 40.800 -0.076 0.000 1.180 333 D HN 0.707 nan 8.370 nan 0.000 0.465 334 G N 1.650 110.122 108.800 -0.547 0.000 2.535 334 G HA2 0.316 4.274 3.960 -0.003 0.000 0.303 334 G HA3 0.316 4.274 3.960 -0.003 0.000 0.303 334 G C -1.650 173.147 174.900 -0.172 0.000 1.237 334 G CA -0.998 43.737 45.100 -0.608 0.000 0.986 334 G HN 0.229 nan 8.290 nan 0.000 0.494 335 P HA -0.064 nan 4.420 nan 0.000 0.218 335 P C 0.604 177.691 177.300 -0.355 0.000 1.146 335 P CA 1.109 64.077 63.100 -0.221 0.000 0.813 335 P CB 0.034 31.547 31.700 -0.312 0.000 0.778 336 F N -2.230 117.663 119.950 -0.095 0.000 2.639 336 F HA 0.305 4.830 4.527 -0.003 0.000 0.302 336 F C 2.058 177.883 175.800 0.041 0.000 1.097 336 F CA -0.599 57.389 58.000 -0.021 0.000 1.294 336 F CB -0.541 38.423 39.000 -0.061 0.000 1.027 336 F HN -0.251 nan 8.300 nan 0.000 0.550 337 R N 1.305 121.877 120.500 0.120 0.000 2.103 337 R HA -0.177 4.161 4.340 -0.003 0.000 0.234 337 R C 1.395 177.742 176.300 0.077 0.000 1.132 337 R CA 2.428 58.559 56.100 0.051 0.000 0.925 337 R CB -0.560 29.730 30.300 -0.018 0.000 0.842 337 R HN 0.263 nan 8.270 nan 0.000 0.430 338 D N -0.490 119.954 120.400 0.072 0.000 2.218 338 D HA -0.178 4.460 4.640 -0.003 0.000 0.204 338 D C 1.388 177.668 176.300 -0.032 0.000 0.976 338 D CA 1.021 55.013 54.000 -0.014 0.000 0.853 338 D CB -0.326 40.410 40.800 -0.108 0.000 0.939 338 D HN 0.344 nan 8.370 nan 0.000 0.481 339 Y N 1.017 121.326 120.300 0.015 0.000 2.542 339 Y HA 0.091 4.639 4.550 -0.003 0.000 0.326 339 Y C 1.198 177.131 175.900 0.054 0.000 1.218 339 Y CA 0.260 58.386 58.100 0.042 0.000 1.277 339 Y CB -0.267 38.242 38.460 0.082 0.000 1.064 339 Y HN -0.216 nan 8.280 nan 0.000 0.499 340 R N 0.000 120.577 120.500 0.128 0.000 2.786 340 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 340 R CA 0.000 56.145 56.100 0.075 0.000 0.921 340 R CB 0.000 30.332 30.300 0.054 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535