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 1qor_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATRIEFHKHG GPEVLQAVEF TPADPAENEI QVENKAIGIN FIDTYIRSGL DATA SEQUENCE YPPPSLPSGL GTEAAGIVSK VGSGVKHIKA GDRVVYAQSA LGAYSSVHNI DATA SEQUENCE IADKAAILPA AISFEQAAAS FLKGLTVYYL LRKTYEIKPD EQFLFHAAAG DATA SEQUENCE GVGLIACQWA KALGAKLIGT VGTAQKAQSA LKAGAWQVIN YREEDLVERL DATA SEQUENCE KEITGGKKVR VVYDSVGRDT WERSLDCLQR RGLMVSFGNS SGAVTGVNLG DATA SEQUENCE ILNQKGSLYV TRPSLQGYIT TREELTEASN ELFSLIASGV IKVDVAEQQK DATA SEQUENCE YPLKDAQRAH EILESRATQG SSLLIP 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 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 51.883 52.037 -0.257 0.000 0.836 2 A CB 0.000 18.663 19.000 -0.561 0.000 0.831 3 T N 1.217 115.930 114.554 0.266 0.000 2.841 3 T HA 0.760 5.110 4.350 -0.001 0.000 0.283 3 T C -0.177 174.744 174.700 0.369 0.000 1.000 3 T CA -0.533 61.758 62.100 0.318 0.000 0.977 3 T CB 1.222 70.185 68.868 0.158 0.000 0.979 3 T HN 0.946 nan 8.240 nan 0.000 0.446 4 R N 1.535 122.167 120.500 0.219 0.000 2.808 4 R HA 0.687 5.027 4.340 -0.001 0.000 0.272 4 R C -1.514 174.805 176.300 0.032 0.000 0.995 4 R CA -0.972 55.142 56.100 0.024 0.000 0.917 4 R CB 1.171 31.247 30.300 -0.372 0.000 1.217 4 R HN 0.348 nan 8.270 nan 0.000 0.471 5 I N 1.889 122.494 120.570 0.058 0.000 2.437 5 I HA 0.345 4.515 4.170 -0.001 0.000 0.298 5 I C 0.052 176.206 176.117 0.062 0.000 0.984 5 I CA -0.304 61.052 61.300 0.093 0.000 1.214 5 I CB 1.453 39.572 38.000 0.198 0.000 1.365 5 I HN 0.864 nan 8.210 nan 0.000 0.469 6 E N 5.322 125.575 120.200 0.088 0.000 2.412 6 E HA 0.658 5.007 4.350 -0.001 0.000 0.279 6 E C -1.739 174.995 176.600 0.222 0.000 0.984 6 E CA -0.785 55.667 56.400 0.088 0.000 0.788 6 E CB 2.431 32.116 29.700 -0.026 0.000 1.277 6 E HN 0.290 nan 8.360 nan 0.000 0.455 7 F N -1.126 118.849 119.950 0.041 0.000 2.565 7 F HA 0.529 5.055 4.527 -0.001 0.000 0.313 7 F C -0.175 175.681 175.800 0.094 0.000 1.091 7 F CA -0.874 57.169 58.000 0.073 0.000 0.915 7 F CB 1.560 40.555 39.000 -0.008 0.000 1.208 7 F HN 0.562 nan 8.300 nan 0.000 0.453 8 H N 1.169 120.200 119.070 -0.065 0.000 2.622 8 H HA 0.224 4.780 4.556 -0.001 0.000 0.269 8 H C -0.523 174.746 175.328 -0.099 0.000 0.977 8 H CA -0.062 55.905 56.048 -0.135 0.000 1.179 8 H CB 0.680 30.399 29.762 -0.071 0.000 1.458 8 H HN 0.649 nan 8.280 nan 0.000 0.531 9 K N -0.178 120.299 120.400 0.129 0.000 2.575 9 K HA 0.289 4.608 4.320 -0.001 0.000 0.279 9 K C -1.581 175.091 176.600 0.120 0.000 0.969 9 K CA -0.818 55.500 56.287 0.050 0.000 0.868 9 K CB 1.690 34.233 32.500 0.072 0.000 1.457 9 K HN 0.013 nan 8.250 nan 0.000 0.426 10 H N -0.714 118.488 119.070 0.220 0.000 2.652 10 H HA 0.571 5.126 4.556 -0.001 0.000 0.349 10 H C 0.434 175.794 175.328 0.053 0.000 1.099 10 H CA 1.048 57.178 56.048 0.137 0.000 1.417 10 H CB 1.618 31.448 29.762 0.114 0.000 1.457 10 H HN 0.920 nan 8.280 nan 0.000 0.568 11 G N 0.570 109.449 108.800 0.131 0.000 2.356 11 G HA2 0.356 4.316 3.960 -0.001 0.000 0.281 11 G HA3 0.356 4.316 3.960 -0.001 0.000 0.281 11 G C -0.296 174.604 174.900 -0.000 0.000 1.246 11 G CA -0.384 44.750 45.100 0.056 0.000 0.889 11 G HN 0.820 nan 8.290 nan 0.000 0.486 12 G N -0.444 108.353 108.800 -0.005 0.000 2.621 12 G HA2 0.512 4.471 3.960 -0.001 0.000 0.271 12 G HA3 0.512 4.471 3.960 -0.001 0.000 0.271 12 G C -1.066 173.811 174.900 -0.040 0.000 1.236 12 G CA -0.287 44.802 45.100 -0.019 0.000 0.958 12 G HN 0.386 nan 8.290 nan 0.000 0.512 13 P HA -0.162 nan 4.420 nan 0.000 0.217 13 P C 1.824 179.077 177.300 -0.079 0.000 1.148 13 P CA 1.549 64.609 63.100 -0.067 0.000 0.834 13 P CB 0.153 31.835 31.700 -0.030 0.000 0.783 14 E N 0.416 120.589 120.200 -0.045 0.000 2.331 14 E HA -0.139 4.211 4.350 -0.001 0.000 0.199 14 E C 1.589 178.173 176.600 -0.027 0.000 1.008 14 E CA 1.534 57.914 56.400 -0.034 0.000 0.843 14 E CB -1.318 28.371 29.700 -0.019 0.000 0.761 14 E HN 0.297 nan 8.360 nan 0.000 0.507 15 V N -0.897 119.002 119.914 -0.025 0.000 3.573 15 V HA 0.171 4.290 4.120 -0.001 0.000 0.270 15 V C 1.278 177.394 176.094 0.036 0.000 1.221 15 V CA 0.002 62.311 62.300 0.014 0.000 1.163 15 V CB -0.768 31.084 31.823 0.049 0.000 0.847 15 V HN 0.037 nan 8.190 nan 0.000 0.468 16 L N 2.777 123.987 121.223 -0.021 0.000 2.331 16 L HA 0.475 4.814 4.340 -0.001 0.000 0.278 16 L C 0.108 176.986 176.870 0.014 0.000 1.106 16 L CA 0.148 54.990 54.840 0.002 0.000 0.824 16 L CB 1.062 43.059 42.059 -0.103 0.000 1.142 16 L HN 0.561 nan 8.230 nan 0.000 0.443 17 Q N 3.037 122.867 119.800 0.050 0.000 2.305 17 Q HA 0.739 5.078 4.340 -0.001 0.000 0.271 17 Q C -1.272 174.753 176.000 0.041 0.000 1.046 17 Q CA -0.963 54.854 55.803 0.024 0.000 0.798 17 Q CB 2.224 30.955 28.738 -0.010 0.000 1.286 17 Q HN 0.614 nan 8.270 nan 0.000 0.435 18 A N 2.224 125.064 122.820 0.032 0.000 2.401 18 A HA 0.599 4.919 4.320 -0.001 0.000 0.259 18 A C 0.067 177.685 177.584 0.055 0.000 1.103 18 A CA -0.164 51.902 52.037 0.048 0.000 0.789 18 A CB 0.624 19.650 19.000 0.043 0.000 1.035 18 A HN 1.072 nan 8.150 nan 0.000 0.491 19 V N -1.799 118.162 119.914 0.078 0.000 2.888 19 V HA 0.911 5.031 4.120 -0.001 0.000 0.309 19 V C -0.314 175.882 176.094 0.169 0.000 1.114 19 V CA -0.061 62.297 62.300 0.096 0.000 0.940 19 V CB 0.906 32.779 31.823 0.084 0.000 1.021 19 V HN 1.398 nan 8.190 nan 0.000 0.426 20 E N 3.413 123.710 120.200 0.162 0.000 2.343 20 E HA 0.808 5.158 4.350 -0.001 0.000 0.269 20 E C -0.784 176.004 176.600 0.312 0.000 1.047 20 E CA 0.165 56.688 56.400 0.205 0.000 0.874 20 E CB 1.553 31.313 29.700 0.100 0.000 1.033 20 E HN 2.050 nan 8.360 nan 0.000 0.409 21 F N -2.063 117.902 119.950 0.025 0.000 2.773 21 F HA 0.712 5.239 4.527 -0.001 0.000 0.314 21 F C -0.747 175.067 175.800 0.023 0.000 1.160 21 F CA -1.123 56.892 58.000 0.024 0.000 0.920 21 F CB 1.090 40.107 39.000 0.029 0.000 1.323 21 F HN 0.268 nan 8.300 nan 0.000 0.457 22 T N 2.895 117.282 114.554 -0.278 0.000 2.786 22 T HA 0.580 4.930 4.350 -0.001 0.000 0.283 22 T C -2.762 171.791 174.700 -0.245 0.000 0.992 22 T CA -1.100 60.794 62.100 -0.345 0.000 0.954 22 T CB 1.284 70.085 68.868 -0.113 0.000 0.934 22 T HN 0.404 nan 8.240 nan 0.000 0.440 23 P HA 0.421 nan 4.420 nan 0.000 0.271 23 P C -0.816 176.502 177.300 0.031 0.000 1.216 23 P CA -0.443 62.651 63.100 -0.009 0.000 0.776 23 P CB 0.463 32.131 31.700 -0.053 0.000 0.881 24 A N 2.197 125.072 122.820 0.092 0.000 2.286 24 A HA 0.368 4.688 4.320 -0.001 0.000 0.286 24 A C -0.088 177.512 177.584 0.027 0.000 1.097 24 A CA -0.485 51.582 52.037 0.050 0.000 0.821 24 A CB 0.062 19.097 19.000 0.058 0.000 1.076 24 A HN 0.458 nan 8.150 nan 0.000 0.490 25 D N 1.603 122.009 120.400 0.010 0.000 2.362 25 D HA 0.380 5.019 4.640 -0.001 0.000 0.242 25 D C -1.963 174.334 176.300 -0.006 0.000 1.132 25 D CA -0.676 53.324 54.000 -0.001 0.000 0.907 25 D CB 0.297 41.094 40.800 -0.005 0.000 1.195 25 D HN 0.337 nan 8.370 nan 0.000 0.429 26 P HA 0.149 nan 4.420 nan 0.000 0.270 26 P C -0.791 176.496 177.300 -0.021 0.000 1.223 26 P CA -0.441 62.642 63.100 -0.028 0.000 0.785 26 P CB 0.605 32.282 31.700 -0.039 0.000 0.923 27 A N 1.322 124.127 122.820 -0.025 0.000 2.310 27 A HA 0.392 4.712 4.320 -0.001 0.000 0.260 27 A C 1.883 179.459 177.584 -0.013 0.000 1.112 27 A CA 0.487 52.515 52.037 -0.016 0.000 0.804 27 A CB -1.018 17.971 19.000 -0.017 0.000 1.081 27 A HN 0.594 nan 8.150 nan 0.000 0.499 28 E N 0.431 120.627 120.200 -0.006 0.000 2.160 28 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 28 E C 0.999 177.601 176.600 0.002 0.000 0.991 28 E CA 1.791 58.190 56.400 -0.002 0.000 0.810 28 E CB -0.865 28.837 29.700 0.003 0.000 0.742 28 E HN 0.814 nan 8.360 nan 0.000 0.466 29 N N 0.137 118.839 118.700 0.003 0.000 2.251 29 N HA 0.095 4.835 4.740 -0.001 0.000 0.217 29 N C -0.206 175.307 175.510 0.005 0.000 1.124 29 N CA 0.008 53.067 53.050 0.015 0.000 0.843 29 N CB 0.401 38.900 38.487 0.021 0.000 1.024 29 N HN 0.578 nan 8.380 nan 0.000 0.501 30 E N 0.357 120.545 120.200 -0.019 0.000 2.299 30 E HA 0.594 4.944 4.350 -0.001 0.000 0.260 30 E C -0.252 176.315 176.600 -0.056 0.000 0.944 30 E CA -1.056 55.316 56.400 -0.047 0.000 0.815 30 E CB 2.363 32.022 29.700 -0.067 0.000 1.252 30 E HN 0.265 nan 8.360 nan 0.000 0.418 31 I N -2.007 118.515 120.570 -0.081 0.000 2.934 31 I HA 0.477 4.646 4.170 -0.001 0.000 0.306 31 I C -1.003 175.064 176.117 -0.082 0.000 1.110 31 I CA -1.055 60.201 61.300 -0.074 0.000 1.019 31 I CB 2.062 40.016 38.000 -0.077 0.000 1.227 31 I HN 0.400 nan 8.210 nan 0.000 0.434 32 Q N 3.217 122.986 119.800 -0.051 0.000 2.316 32 Q HA 0.690 5.030 4.340 -0.001 0.000 0.264 32 Q C -1.970 174.026 176.000 -0.006 0.000 0.987 32 Q CA -0.703 55.080 55.803 -0.033 0.000 0.852 32 Q CB 2.321 31.051 28.738 -0.014 0.000 1.287 32 Q HN 0.704 nan 8.270 nan 0.000 0.448 33 V N 3.702 123.632 119.914 0.027 0.000 2.540 33 V HA 0.298 4.418 4.120 -0.001 0.000 0.302 33 V C -0.820 175.320 176.094 0.077 0.000 1.035 33 V CA -0.779 61.560 62.300 0.065 0.000 0.873 33 V CB 1.901 33.814 31.823 0.151 0.000 0.992 33 V HN 0.857 nan 8.190 nan 0.000 0.428 34 E N 3.436 123.650 120.200 0.022 0.000 2.105 34 E HA 0.252 4.602 4.350 -0.001 0.000 0.285 34 E C -0.396 176.179 176.600 -0.042 0.000 1.055 34 E CA -0.171 56.232 56.400 0.005 0.000 0.843 34 E CB 0.658 30.343 29.700 -0.024 0.000 1.067 34 E HN 0.643 nan 8.360 nan 0.000 0.398 35 N N 2.909 121.613 118.700 0.006 0.000 2.497 35 N HA 0.015 4.755 4.740 -0.001 0.000 0.268 35 N C 0.687 176.124 175.510 -0.121 0.000 1.171 35 N CA -0.200 52.824 53.050 -0.044 0.000 0.948 35 N CB 0.860 39.379 38.487 0.053 0.000 1.069 35 N HN 0.245 nan 8.380 nan 0.000 0.460 36 K N 0.909 121.160 120.400 -0.250 0.000 2.350 36 K HA 0.258 4.578 4.320 -0.001 0.000 0.196 36 K C -0.147 176.402 176.600 -0.085 0.000 1.084 36 K CA 0.277 56.436 56.287 -0.213 0.000 0.967 36 K CB 0.711 32.939 32.500 -0.452 0.000 0.950 36 K HN 0.539 nan 8.250 nan 0.000 0.512 37 A N 1.238 124.008 122.820 -0.084 0.000 2.455 37 A HA 0.714 5.033 4.320 -0.001 0.000 0.300 37 A C -1.139 176.427 177.584 -0.029 0.000 1.040 37 A CA -0.645 51.385 52.037 -0.011 0.000 0.697 37 A CB 1.180 20.216 19.000 0.059 0.000 1.265 37 A HN 0.088 nan 8.150 nan 0.000 0.407 38 I N 2.038 122.597 120.570 -0.018 0.000 2.436 38 I HA 0.503 4.673 4.170 -0.001 0.000 0.289 38 I C 0.869 176.990 176.117 0.007 0.000 1.010 38 I CA -0.670 60.620 61.300 -0.017 0.000 1.098 38 I CB 2.190 40.158 38.000 -0.054 0.000 1.266 38 I HN 0.771 nan 8.210 nan 0.000 0.434 39 G N 6.426 115.260 108.800 0.056 0.000 2.467 39 G HA2 0.620 4.579 3.960 -0.001 0.000 0.257 39 G HA3 0.620 4.579 3.960 -0.001 0.000 0.257 39 G C -0.499 174.480 174.900 0.132 0.000 1.227 39 G CA -0.370 44.788 45.100 0.097 0.000 0.835 39 G HN 0.495 nan 8.290 nan 0.000 0.556 40 I N 1.701 122.341 120.570 0.117 0.000 2.412 40 I HA 0.324 4.493 4.170 -0.001 0.000 0.296 40 I C -0.450 175.733 176.117 0.111 0.000 0.987 40 I CA -0.796 60.584 61.300 0.133 0.000 1.180 40 I CB 1.801 39.840 38.000 0.064 0.000 1.340 40 I HN 0.347 nan 8.210 nan 0.000 0.455 41 N N 3.959 122.708 118.700 0.082 0.000 2.242 41 N HA 0.256 4.996 4.740 -0.001 0.000 0.292 41 N C 0.232 175.685 175.510 -0.095 0.000 1.125 41 N CA -0.584 52.497 53.050 0.052 0.000 0.783 41 N CB 2.211 40.760 38.487 0.104 0.000 1.558 41 N HN 0.457 nan 8.380 nan 0.000 0.472 42 F N 1.299 121.134 119.950 -0.191 0.000 2.202 42 F HA 0.014 4.541 4.527 -0.001 0.000 0.301 42 F C 2.268 177.597 175.800 -0.784 0.000 1.082 42 F CA 0.991 58.745 58.000 -0.410 0.000 1.313 42 F CB 0.079 38.889 39.000 -0.318 0.000 1.024 42 F HN 0.593 nan 8.300 nan 0.000 0.495 43 I N -0.123 120.198 120.570 -0.416 0.000 2.530 43 I HA -0.325 3.844 4.170 -0.001 0.000 0.257 43 I C 1.609 177.504 176.117 -0.370 0.000 1.179 43 I CA 1.481 62.487 61.300 -0.488 0.000 1.440 43 I CB -0.391 37.645 38.000 0.061 0.000 1.087 43 I HN 0.050 nan 8.210 nan 0.000 0.440 44 D N 0.400 120.624 120.400 -0.294 0.000 2.149 44 D HA -0.200 4.440 4.640 -0.001 0.000 0.198 44 D C 2.253 178.391 176.300 -0.271 0.000 0.990 44 D CA 2.028 55.903 54.000 -0.208 0.000 0.839 44 D CB -0.490 40.249 40.800 -0.101 0.000 0.948 44 D HN 0.506 nan 8.370 nan 0.000 0.460 45 T N -1.728 112.499 114.554 -0.545 0.000 2.951 45 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 45 T C 1.906 176.455 174.700 -0.251 0.000 1.073 45 T CA 0.541 62.358 62.100 -0.472 0.000 1.134 45 T CB -0.456 67.953 68.868 -0.765 0.000 0.884 45 T HN 0.007 nan 8.240 nan 0.000 0.479 46 Y N 1.476 121.615 120.300 -0.268 0.000 2.200 46 Y HA 0.225 4.774 4.550 -0.001 0.000 0.290 46 Y C 2.363 178.123 175.900 -0.234 0.000 1.137 46 Y CA -0.570 57.326 58.100 -0.340 0.000 1.163 46 Y CB -0.911 37.104 38.460 -0.743 0.000 0.988 46 Y HN 0.256 nan 8.280 nan 0.000 0.518 47 I N -0.494 120.082 120.570 0.010 0.000 2.202 47 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 47 I C 2.811 178.922 176.117 -0.010 0.000 1.091 47 I CA 1.210 62.572 61.300 0.103 0.000 1.368 47 I CB -0.340 37.761 38.000 0.168 0.000 1.058 47 I HN 0.065 nan 8.210 nan 0.000 0.410 48 R N 1.089 121.425 120.500 -0.275 0.000 2.081 48 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 48 R C 2.381 178.556 176.300 -0.208 0.000 1.131 48 R CA 2.179 57.893 56.100 -0.645 0.000 0.960 48 R CB -0.352 29.648 30.300 -0.499 0.000 0.856 48 R HN 0.470 nan 8.270 nan 0.000 0.436 49 S N -1.572 114.050 115.700 -0.131 0.000 2.522 49 S HA 0.073 4.543 4.470 -0.001 0.000 0.227 49 S C 1.343 175.831 174.600 -0.188 0.000 0.986 49 S CA 0.900 59.054 58.200 -0.077 0.000 0.929 49 S CB 0.345 63.514 63.200 -0.052 0.000 0.769 49 S HN 0.582 nan 8.310 nan 0.000 0.529 50 G N 0.562 109.079 108.800 -0.473 0.000 2.176 50 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.232 50 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.232 50 G C 0.469 175.196 174.900 -0.288 0.000 0.986 50 G CA 0.286 44.873 45.100 -0.854 0.000 0.643 50 G HN 0.571 nan 8.290 nan 0.000 0.522 51 L N -0.193 120.953 121.223 -0.129 0.000 2.046 51 L HA 0.289 4.629 4.340 -0.001 0.000 0.208 51 L C 0.657 177.639 176.870 0.185 0.000 1.077 51 L CA 1.413 56.235 54.840 -0.030 0.000 0.747 51 L CB -0.202 41.776 42.059 -0.135 0.000 0.896 51 L HN 0.256 nan 8.230 nan 0.000 0.432 52 Y N 1.523 121.808 120.300 -0.024 0.000 2.575 52 Y HA 0.431 4.981 4.550 -0.001 0.000 0.326 52 Y C -2.179 173.741 175.900 0.034 0.000 0.979 52 Y CA -4.224 53.892 58.100 0.026 0.000 1.286 52 Y CB -0.297 38.227 38.460 0.107 0.000 1.093 52 Y HN 0.120 nan 8.280 nan 0.000 0.501 53 P HA 0.133 nan 4.420 nan 0.000 0.271 53 P C -2.456 174.980 177.300 0.227 0.000 1.216 53 P CA -0.975 62.242 63.100 0.195 0.000 0.771 53 P CB 1.397 33.186 31.700 0.149 0.000 0.864 54 P HA 0.258 nan 4.420 nan 0.000 0.277 54 P C -1.886 175.472 177.300 0.096 0.000 1.271 54 P CA -1.538 61.671 63.100 0.183 0.000 0.795 54 P CB -0.692 31.110 31.700 0.169 0.000 1.101 55 P HA -0.091 nan 4.420 nan 0.000 0.216 55 P C 0.270 177.570 177.300 -0.001 0.000 1.150 55 P CA 1.522 64.635 63.100 0.022 0.000 0.843 55 P CB -0.015 31.691 31.700 0.010 0.000 0.787 56 S N -3.309 112.371 115.700 -0.033 0.000 2.615 56 S HA 0.495 4.964 4.470 -0.001 0.000 0.268 56 S C -1.496 173.004 174.600 -0.167 0.000 1.146 56 S CA -1.065 57.091 58.200 -0.073 0.000 0.818 56 S CB 0.607 63.763 63.200 -0.074 0.000 1.111 56 S HN -0.132 nan 8.310 nan 0.000 0.465 57 L N 1.285 122.388 121.223 -0.200 0.000 2.334 57 L HA 0.640 4.980 4.340 -0.001 0.000 0.276 57 L C -2.272 174.411 176.870 -0.312 0.000 1.014 57 L CA -2.065 52.578 54.840 -0.328 0.000 0.815 57 L CB 1.374 43.255 42.059 -0.297 0.000 1.268 57 L HN 0.573 nan 8.230 nan 0.000 0.428 58 P HA 0.240 nan 4.420 nan 0.000 0.273 58 P C -1.007 175.964 177.300 -0.548 0.000 1.250 58 P CA -0.346 62.373 63.100 -0.635 0.000 0.793 58 P CB 0.890 32.041 31.700 -0.914 0.000 1.011 59 S N -1.104 114.163 115.700 -0.722 0.000 2.556 59 S HA 0.691 5.161 4.470 -0.001 0.000 0.271 59 S C -0.132 174.207 174.600 -0.436 0.000 1.135 59 S CA -0.468 57.382 58.200 -0.584 0.000 0.858 59 S CB 0.949 63.742 63.200 -0.679 0.000 1.114 59 S HN 0.559 nan 8.310 nan 0.000 0.468 60 G N 1.568 110.241 108.800 -0.211 0.000 2.525 60 G HA2 0.675 4.635 3.960 -0.001 0.000 0.287 60 G HA3 0.675 4.635 3.960 -0.001 0.000 0.287 60 G C -1.100 173.791 174.900 -0.014 0.000 1.350 60 G CA -0.491 44.543 45.100 -0.111 0.000 1.039 60 G HN 0.737 nan 8.290 nan 0.000 0.513 61 L N -1.524 119.630 121.223 -0.116 0.000 2.479 61 L HA 0.636 4.975 4.340 -0.001 0.000 0.255 61 L C 0.316 176.914 176.870 -0.453 0.000 1.026 61 L CA -0.063 54.607 54.840 -0.282 0.000 0.842 61 L CB 2.018 43.743 42.059 -0.556 0.000 1.444 61 L HN 1.290 nan 8.230 nan 0.000 0.409 62 G N 0.283 108.848 108.800 -0.393 0.000 2.850 62 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.686 62 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.686 62 G C 0.057 175.016 174.900 0.097 0.000 1.164 62 G CA 0.032 45.073 45.100 -0.099 0.000 0.826 62 G HN 0.947 nan 8.290 nan 0.000 0.586 63 T N -2.008 112.664 114.554 0.197 0.000 3.111 63 T HA 0.524 4.874 4.350 -0.001 0.000 0.284 63 T C 0.345 175.267 174.700 0.371 0.000 0.983 63 T CA 0.787 63.063 62.100 0.293 0.000 0.900 63 T CB 0.731 69.753 68.868 0.257 0.000 1.132 63 T HN 0.802 nan 8.240 nan 0.000 0.531 64 E N 0.607 120.965 120.200 0.264 0.000 2.234 64 E HA 0.681 5.031 4.350 -0.001 0.000 0.266 64 E C -1.339 175.206 176.600 -0.092 0.000 0.877 64 E CA -0.787 55.684 56.400 0.118 0.000 0.758 64 E CB 1.830 31.632 29.700 0.171 0.000 1.170 64 E HN 0.477 nan 8.360 nan 0.000 0.415 65 A N 2.328 124.810 122.820 -0.564 0.000 2.586 65 A HA 0.797 5.117 4.320 -0.001 0.000 0.291 65 A C -1.808 175.389 177.584 -0.644 0.000 1.062 65 A CA -0.143 51.606 52.037 -0.480 0.000 0.666 65 A CB 1.315 20.160 19.000 -0.258 0.000 1.281 65 A HN 0.649 nan 8.150 nan 0.000 0.421 66 A N -0.527 122.122 122.820 -0.284 0.000 2.435 66 A HA 1.028 5.347 4.320 -0.001 0.000 0.304 66 A C 0.139 177.526 177.584 -0.328 0.000 1.064 66 A CA 0.149 52.089 52.037 -0.161 0.000 0.727 66 A CB 1.517 20.567 19.000 0.084 0.000 1.284 66 A HN 2.731 nan 8.150 nan 0.000 0.415 67 G N -0.271 108.282 108.800 -0.410 0.000 2.364 67 G HA2 0.500 4.460 3.960 -0.001 0.000 0.286 67 G HA3 0.500 4.460 3.960 -0.001 0.000 0.286 67 G C -1.840 172.829 174.900 -0.385 0.000 1.241 67 G CA -0.506 44.113 45.100 -0.802 0.000 0.887 67 G HN 0.759 nan 8.290 nan 0.000 0.484 68 I N 0.672 121.102 120.570 -0.234 0.000 2.377 68 I HA 0.421 4.591 4.170 -0.001 0.000 0.293 68 I C 0.326 176.444 176.117 0.002 0.000 0.987 68 I CA -0.850 60.438 61.300 -0.020 0.000 1.185 68 I CB 2.053 40.067 38.000 0.024 0.000 1.341 68 I HN 0.203 nan 8.210 nan 0.000 0.455 69 V N 5.913 125.844 119.914 0.028 0.000 2.425 69 V HA -0.003 4.117 4.120 -0.001 0.000 0.276 69 V C 1.258 177.355 176.094 0.005 0.000 1.017 69 V CA 0.662 62.971 62.300 0.014 0.000 1.062 69 V CB 0.560 32.386 31.823 0.006 0.000 0.997 69 V HN 1.044 nan 8.190 nan 0.000 0.476 70 S N 4.353 120.053 115.700 0.000 0.000 2.421 70 S HA 0.187 4.657 4.470 -0.001 0.000 0.224 70 S C 0.580 175.175 174.600 -0.008 0.000 1.035 70 S CA 0.072 58.270 58.200 -0.003 0.000 0.953 70 S CB 0.255 63.452 63.200 -0.004 0.000 0.810 70 S HN 0.694 nan 8.310 nan 0.000 0.497 71 K N -0.108 120.285 120.400 -0.012 0.000 2.509 71 K HA 0.753 5.072 4.320 -0.001 0.000 0.266 71 K C -1.901 174.684 176.600 -0.025 0.000 0.987 71 K CA -0.873 55.404 56.287 -0.017 0.000 0.868 71 K CB 2.638 35.129 32.500 -0.016 0.000 1.421 71 K HN -0.017 nan 8.250 nan 0.000 0.444 72 V N 0.837 120.735 119.914 -0.026 0.000 2.760 72 V HA 0.419 4.539 4.120 -0.001 0.000 0.309 72 V C 0.184 176.262 176.094 -0.026 0.000 1.077 72 V CA -0.942 61.338 62.300 -0.034 0.000 0.910 72 V CB 1.935 33.734 31.823 -0.040 0.000 1.008 72 V HN 0.953 nan 8.190 nan 0.000 0.424 73 G N 1.805 110.589 108.800 -0.027 0.000 2.636 73 G HA2 0.313 4.273 3.960 -0.001 0.000 0.246 73 G HA3 0.313 4.273 3.960 -0.001 0.000 0.246 73 G C 1.201 176.096 174.900 -0.010 0.000 1.216 73 G CA 0.387 45.477 45.100 -0.017 0.000 0.854 73 G HN 1.044 nan 8.290 nan 0.000 0.572 74 S N 0.406 116.103 115.700 -0.004 0.000 2.399 74 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 74 S C 2.267 176.872 174.600 0.007 0.000 1.022 74 S CA 1.398 59.599 58.200 0.001 0.000 0.983 74 S CB -0.365 62.836 63.200 0.001 0.000 0.803 74 S HN 0.897 nan 8.310 nan 0.000 0.480 75 G N 0.842 109.649 108.800 0.011 0.000 2.623 75 G HA2 0.232 4.191 3.960 -0.001 0.000 0.214 75 G HA3 0.232 4.191 3.960 -0.001 0.000 0.214 75 G C 0.340 175.261 174.900 0.036 0.000 1.138 75 G CA -0.007 45.106 45.100 0.022 0.000 0.794 75 G HN 0.441 nan 8.290 nan 0.000 0.535 76 V N 1.173 121.102 119.914 0.025 0.000 2.450 76 V HA 0.439 4.558 4.120 -0.001 0.000 0.281 76 V C 1.331 177.438 176.094 0.023 0.000 1.019 76 V CA 1.038 63.354 62.300 0.027 0.000 1.062 76 V CB 0.479 32.282 31.823 -0.034 0.000 0.979 76 V HN 0.452 nan 8.190 nan 0.000 0.477 77 K N 3.686 124.136 120.400 0.083 0.000 2.367 77 K HA 0.045 4.365 4.320 -0.001 0.000 0.198 77 K C 1.675 178.329 176.600 0.090 0.000 1.132 77 K CA 0.687 57.020 56.287 0.076 0.000 0.941 77 K CB -0.322 32.230 32.500 0.088 0.000 1.052 77 K HN 0.949 nan 8.250 nan 0.000 0.507 78 H N -0.329 118.755 119.070 0.023 0.000 2.555 78 H HA 0.311 4.867 4.556 -0.001 0.000 0.269 78 H C 0.249 175.597 175.328 0.033 0.000 0.988 78 H CA 0.249 56.314 56.048 0.029 0.000 1.178 78 H CB -0.225 29.558 29.762 0.035 0.000 1.373 78 H HN 0.377 nan 8.280 nan 0.000 0.588 79 I N 1.647 122.024 120.570 -0.322 0.000 2.730 79 I HA 0.304 4.473 4.170 -0.001 0.000 0.298 79 I C -0.594 175.452 176.117 -0.119 0.000 1.089 79 I CA -1.181 59.978 61.300 -0.236 0.000 1.041 79 I CB 2.599 40.389 38.000 -0.349 0.000 1.235 79 I HN 0.054 nan 8.210 nan 0.000 0.423 80 K N 3.559 123.922 120.400 -0.062 0.000 2.444 80 K HA 0.865 5.184 4.320 -0.001 0.000 0.252 80 K C -0.896 175.691 176.600 -0.021 0.000 0.993 80 K CA -0.888 55.378 56.287 -0.035 0.000 0.847 80 K CB 2.014 34.504 32.500 -0.017 0.000 1.340 80 K HN 0.538 nan 8.250 nan 0.000 0.446 81 A N 0.198 123.009 122.820 -0.014 0.000 2.531 81 A HA 0.415 4.734 4.320 -0.001 0.000 0.236 81 A C 1.252 178.839 177.584 0.005 0.000 1.062 81 A CA 1.145 53.179 52.037 -0.005 0.000 0.760 81 A CB -1.055 17.942 19.000 -0.005 0.000 0.995 81 A HN 1.381 nan 8.150 nan 0.000 0.501 82 G N 1.614 110.423 108.800 0.015 0.000 2.284 82 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.230 82 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.230 82 G C 0.078 175.003 174.900 0.042 0.000 1.021 82 G CA 0.337 45.453 45.100 0.027 0.000 0.619 82 G HN 0.850 nan 8.290 nan 0.000 0.510 83 D N 1.239 121.659 120.400 0.034 0.000 2.400 83 D HA 0.387 5.027 4.640 -0.001 0.000 0.238 83 D C 0.997 177.351 176.300 0.090 0.000 1.157 83 D CA 0.275 54.302 54.000 0.046 0.000 0.889 83 D CB 0.369 41.185 40.800 0.027 0.000 1.199 83 D HN 0.404 nan 8.370 nan 0.000 0.436 84 R N 0.728 121.295 120.500 0.112 0.000 2.229 84 R HA 0.475 4.814 4.340 -0.001 0.000 0.328 84 R C -0.313 176.091 176.300 0.172 0.000 1.009 84 R CA -0.751 55.488 56.100 0.232 0.000 0.864 84 R CB 1.174 31.571 30.300 0.162 0.000 1.085 84 R HN 0.279 nan 8.270 nan 0.000 0.453 85 V N -0.242 119.793 119.914 0.202 0.000 3.130 85 V HA 0.785 4.905 4.120 -0.001 0.000 0.310 85 V C -0.384 175.773 176.094 0.105 0.000 1.158 85 V CA -0.896 61.483 62.300 0.133 0.000 1.029 85 V CB 2.281 34.190 31.823 0.143 0.000 1.057 85 V HN 0.423 nan 8.190 nan 0.000 0.436 86 V N 0.995 120.901 119.914 -0.014 0.000 3.040 86 V HA 0.861 4.980 4.120 -0.001 0.000 0.312 86 V C -0.925 175.115 176.094 -0.090 0.000 1.115 86 V CA -0.737 61.444 62.300 -0.200 0.000 0.998 86 V CB 1.330 32.794 31.823 -0.598 0.000 1.042 86 V HN 1.497 nan 8.190 nan 0.000 0.433 87 Y N -0.241 120.079 120.300 0.033 0.000 2.544 87 Y HA 0.910 5.460 4.550 -0.001 0.000 0.342 87 Y C 0.174 176.340 175.900 0.443 0.000 1.062 87 Y CA -0.506 57.749 58.100 0.259 0.000 1.023 87 Y CB 1.662 40.243 38.460 0.203 0.000 1.308 87 Y HN 0.723 nan 8.280 nan 0.000 0.457 88 A N 1.086 124.306 122.820 0.666 0.000 2.287 88 A HA 0.259 4.579 4.320 -0.001 0.000 0.214 88 A C 0.339 178.142 177.584 0.365 0.000 1.228 88 A CA 0.043 52.351 52.037 0.452 0.000 0.939 88 A CB 0.190 19.365 19.000 0.291 0.000 0.992 88 A HN 0.771 nan 8.150 nan 0.000 0.502 89 Q N 1.116 121.146 119.800 0.383 0.000 2.470 89 Q HA 0.270 4.609 4.340 -0.001 0.000 0.389 89 Q C -0.190 175.962 176.000 0.255 0.000 0.888 89 Q CA -0.191 55.779 55.803 0.278 0.000 1.106 89 Q CB 1.078 29.942 28.738 0.210 0.000 1.368 89 Q HN 0.542 nan 8.270 nan 0.000 0.403 90 S N -0.752 115.139 115.700 0.318 0.000 2.681 90 S HA 0.748 5.218 4.470 -0.001 0.000 0.270 90 S C 0.582 175.310 174.600 0.213 0.000 1.209 90 S CA -0.658 57.664 58.200 0.204 0.000 0.988 90 S CB 1.253 64.589 63.200 0.226 0.000 1.006 90 S HN 0.377 nan 8.310 nan 0.000 0.558 91 A N 0.776 123.692 122.820 0.160 0.000 2.448 91 A HA 0.409 4.729 4.320 -0.001 0.000 0.239 91 A C 0.258 177.996 177.584 0.257 0.000 1.080 91 A CA -0.470 51.663 52.037 0.161 0.000 0.779 91 A CB -0.531 18.529 19.000 0.098 0.000 1.026 91 A HN 0.781 nan 8.150 nan 0.000 0.499 92 L N 0.849 122.169 121.223 0.161 0.000 2.543 92 L HA 0.351 4.691 4.340 -0.001 0.000 0.285 92 L C 1.429 178.326 176.870 0.045 0.000 1.236 92 L CA 2.229 57.131 54.840 0.103 0.000 0.871 92 L CB 0.378 42.478 42.059 0.069 0.000 1.121 92 L HN 1.312 nan 8.230 nan 0.000 0.501 93 G N 1.854 110.578 108.800 -0.126 0.000 2.273 93 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.162 93 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.162 93 G C 0.874 175.378 174.900 -0.660 0.000 1.006 93 G CA 0.327 45.212 45.100 -0.359 0.000 0.704 93 G HN 0.979 nan 8.290 nan 0.000 0.487 94 A N -0.214 122.377 122.820 -0.381 0.000 2.076 94 A HA 0.171 4.491 4.320 -0.001 0.000 0.220 94 A C 1.090 178.762 177.584 0.147 0.000 1.160 94 A CA 1.069 53.079 52.037 -0.046 0.000 0.653 94 A CB -0.463 18.704 19.000 0.279 0.000 0.801 94 A HN 0.612 nan 8.150 nan 0.000 0.455 95 Y N 1.711 121.967 120.300 -0.074 0.000 2.603 95 Y HA 0.342 4.891 4.550 -0.001 0.000 0.341 95 Y C 0.848 176.726 175.900 -0.036 0.000 1.272 95 Y CA -0.280 57.805 58.100 -0.025 0.000 1.891 95 Y CB -0.907 37.544 38.460 -0.014 0.000 1.910 95 Y HN 0.382 nan 8.280 nan 0.000 0.432 96 S N -2.126 113.649 115.700 0.125 0.000 2.587 96 S HA 0.293 4.762 4.470 -0.001 0.000 0.269 96 S C 0.588 175.286 174.600 0.163 0.000 1.154 96 S CA -0.340 57.943 58.200 0.138 0.000 0.824 96 S CB 1.012 64.275 63.200 0.106 0.000 1.118 96 S HN 0.198 nan 8.310 nan 0.000 0.462 97 S N -0.059 115.762 115.700 0.202 0.000 2.470 97 S HA 0.307 4.777 4.470 -0.001 0.000 0.225 97 S C 0.425 175.114 174.600 0.148 0.000 1.006 97 S CA 0.469 58.752 58.200 0.138 0.000 0.934 97 S CB -0.417 62.843 63.200 0.101 0.000 0.778 97 S HN 1.076 nan 8.310 nan 0.000 0.517 98 V N 1.674 121.734 119.914 0.244 0.000 2.733 98 V HA 0.583 4.702 4.120 -0.001 0.000 0.306 98 V C -1.323 174.994 176.094 0.372 0.000 1.084 98 V CA -0.755 61.683 62.300 0.230 0.000 0.905 98 V CB 1.725 33.629 31.823 0.134 0.000 1.010 98 V HN 0.494 nan 8.190 nan 0.000 0.424 99 H N 3.075 122.240 119.070 0.157 0.000 2.930 99 H HA 0.590 5.146 4.556 -0.001 0.000 0.371 99 H C -0.889 174.455 175.328 0.027 0.000 1.169 99 H CA -0.686 55.435 56.048 0.122 0.000 1.157 99 H CB 1.919 31.769 29.762 0.148 0.000 1.789 99 H HN 0.627 nan 8.280 nan 0.000 0.547 100 N N 3.372 121.862 118.700 -0.351 0.000 2.473 100 N HA 0.408 5.147 4.740 -0.001 0.000 0.291 100 N C -0.832 174.353 175.510 -0.541 0.000 1.083 100 N CA -0.251 52.608 53.050 -0.318 0.000 0.951 100 N CB 1.595 39.982 38.487 -0.167 0.000 1.164 100 N HN 0.413 nan 8.380 nan 0.000 0.480 101 I N 1.427 121.770 120.570 -0.378 0.000 2.686 101 I HA 0.292 4.462 4.170 -0.001 0.000 0.295 101 I C -0.326 175.680 176.117 -0.185 0.000 1.114 101 I CA -0.709 60.370 61.300 -0.368 0.000 1.038 101 I CB 1.747 39.400 38.000 -0.578 0.000 1.238 101 I HN 0.265 nan 8.210 nan 0.000 0.420 102 I N 3.863 124.366 120.570 -0.111 0.000 2.662 102 I HA 0.050 4.220 4.170 -0.001 0.000 0.285 102 I C 1.591 177.713 176.117 0.008 0.000 1.161 102 I CA 0.683 61.964 61.300 -0.031 0.000 1.415 102 I CB 0.850 38.852 38.000 0.002 0.000 1.385 102 I HN 0.801 nan 8.210 nan 0.000 0.552 103 A N 4.816 127.662 122.820 0.043 0.000 2.076 103 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 103 A C 1.760 179.515 177.584 0.286 0.000 1.160 103 A CA 1.480 53.586 52.037 0.114 0.000 0.653 103 A CB -0.463 18.582 19.000 0.076 0.000 0.801 103 A HN 0.753 nan 8.150 nan 0.000 0.455 104 D N -0.357 120.163 120.400 0.200 0.000 2.312 104 D HA -0.041 4.599 4.640 -0.001 0.000 0.211 104 D C 1.405 177.793 176.300 0.147 0.000 0.964 104 D CA 0.714 54.795 54.000 0.134 0.000 0.877 104 D CB 0.008 40.841 40.800 0.056 0.000 0.924 104 D HN 0.281 nan 8.370 nan 0.000 0.515 105 K N 0.246 120.739 120.400 0.154 0.000 2.444 105 K HA 0.231 4.551 4.320 -0.001 0.000 0.193 105 K C 0.515 177.275 176.600 0.267 0.000 1.024 105 K CA -0.044 56.356 56.287 0.188 0.000 1.077 105 K CB 0.739 33.331 32.500 0.153 0.000 0.833 105 K HN -0.020 nan 8.250 nan 0.000 0.517 106 A N 1.014 123.983 122.820 0.248 0.000 2.324 106 A HA 0.731 5.050 4.320 -0.001 0.000 0.330 106 A C -0.686 177.050 177.584 0.252 0.000 1.165 106 A CA -0.591 51.606 52.037 0.267 0.000 0.813 106 A CB 1.142 20.261 19.000 0.197 0.000 1.197 106 A HN 0.144 nan 8.150 nan 0.000 0.484 107 A N 2.128 125.066 122.820 0.197 0.000 2.337 107 A HA 0.659 4.978 4.320 -0.001 0.000 0.329 107 A C -0.243 177.438 177.584 0.161 0.000 1.146 107 A CA -0.593 51.568 52.037 0.206 0.000 0.800 107 A CB 0.438 19.589 19.000 0.253 0.000 1.220 107 A HN 0.676 nan 8.150 nan 0.000 0.472 108 I N 2.782 123.460 120.570 0.179 0.000 2.517 108 I HA 0.058 4.227 4.170 -0.001 0.000 0.285 108 I C 0.306 176.453 176.117 0.049 0.000 1.106 108 I CA 0.270 61.634 61.300 0.107 0.000 1.402 108 I CB 0.138 38.197 38.000 0.099 0.000 1.399 108 I HN 0.540 nan 8.210 nan 0.000 0.535 109 L N 8.694 129.879 121.223 -0.063 0.000 2.410 109 L HA 0.220 4.560 4.340 -0.001 0.000 0.273 109 L C -1.923 174.768 176.870 -0.300 0.000 1.152 109 L CA -1.327 53.337 54.840 -0.293 0.000 0.855 109 L CB 0.881 42.804 42.059 -0.226 0.000 1.129 109 L HN 0.338 nan 8.230 nan 0.000 0.463 110 P HA 0.116 nan 4.420 nan 0.000 0.274 110 P C 0.115 177.263 177.300 -0.254 0.000 1.231 110 P CA -0.304 62.635 63.100 -0.269 0.000 0.790 110 P CB 1.051 32.589 31.700 -0.270 0.000 0.951 111 A N 2.906 125.621 122.820 -0.176 0.000 1.948 111 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 111 A C 2.032 179.505 177.584 -0.184 0.000 1.177 111 A CA 2.282 54.216 52.037 -0.171 0.000 0.636 111 A CB -1.710 17.220 19.000 -0.116 0.000 0.815 111 A HN 0.572 nan 8.150 nan 0.000 0.449 112 A N -1.088 121.634 122.820 -0.163 0.000 2.172 112 A HA 0.250 4.570 4.320 -0.001 0.000 0.216 112 A C 0.863 178.345 177.584 -0.170 0.000 1.154 112 A CA 0.514 52.465 52.037 -0.143 0.000 0.701 112 A CB -0.419 18.515 19.000 -0.110 0.000 0.789 112 A HN 0.475 nan 8.150 nan 0.000 0.465 113 I N 1.128 121.556 120.570 -0.236 0.000 2.362 113 I HA 0.195 4.364 4.170 -0.001 0.000 0.289 113 I C 0.580 176.527 176.117 -0.283 0.000 0.994 113 I CA -0.537 60.619 61.300 -0.241 0.000 1.158 113 I CB 1.806 39.618 38.000 -0.313 0.000 1.315 113 I HN 0.235 nan 8.210 nan 0.000 0.451 114 S N 4.929 120.499 115.700 -0.217 0.000 2.614 114 S HA 0.264 4.734 4.470 -0.001 0.000 0.265 114 S C 0.893 175.381 174.600 -0.187 0.000 1.303 114 S CA -0.260 57.787 58.200 -0.256 0.000 1.000 114 S CB 0.713 63.833 63.200 -0.134 0.000 0.935 114 S HN 0.425 nan 8.310 nan 0.000 0.551 115 F N 0.823 120.742 119.950 -0.051 0.000 2.171 115 F HA 0.032 4.559 4.527 -0.001 0.000 0.300 115 F C 2.538 178.321 175.800 -0.028 0.000 1.090 115 F CA 1.379 59.351 58.000 -0.046 0.000 1.293 115 F CB -0.868 38.112 39.000 -0.034 0.000 1.013 115 F HN 0.704 nan 8.300 nan 0.000 0.486 116 E N -0.358 119.934 120.200 0.152 0.000 2.150 116 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 116 E C 2.080 178.723 176.600 0.070 0.000 0.985 116 E CA 0.950 57.405 56.400 0.092 0.000 0.814 116 E CB -0.276 29.459 29.700 0.058 0.000 0.752 116 E HN 0.571 nan 8.360 nan 0.000 0.466 117 Q N 0.246 120.073 119.800 0.046 0.000 2.123 117 Q HA -0.053 4.286 4.340 -0.001 0.000 0.199 117 Q C 2.205 178.258 176.000 0.089 0.000 0.966 117 Q CA 1.073 56.904 55.803 0.046 0.000 0.845 117 Q CB -0.039 28.702 28.738 0.005 0.000 0.907 117 Q HN 0.195 nan 8.270 nan 0.000 0.439 118 A N 1.107 123.978 122.820 0.084 0.000 1.873 118 A HA -0.074 4.246 4.320 -0.001 0.000 0.215 118 A C 2.224 179.911 177.584 0.172 0.000 1.186 118 A CA 1.557 53.672 52.037 0.130 0.000 0.616 118 A CB -0.713 18.323 19.000 0.060 0.000 0.823 118 A HN 0.373 nan 8.150 nan 0.000 0.442 119 A N -0.741 122.154 122.820 0.125 0.000 2.168 119 A HA 0.370 4.689 4.320 -0.001 0.000 0.215 119 A C 2.144 179.806 177.584 0.131 0.000 1.152 119 A CA 1.448 53.551 52.037 0.110 0.000 0.716 119 A CB -0.559 18.477 19.000 0.060 0.000 0.794 119 A HN 0.951 nan 8.150 nan 0.000 0.465 120 A N -0.405 122.492 122.820 0.130 0.000 2.132 120 A HA 0.224 4.543 4.320 -0.001 0.000 0.213 120 A C 1.871 179.544 177.584 0.150 0.000 1.154 120 A CA 1.535 53.645 52.037 0.122 0.000 0.753 120 A CB -0.185 18.871 19.000 0.094 0.000 0.826 120 A HN 1.012 nan 8.150 nan 0.000 0.469 121 S N -3.257 112.560 115.700 0.195 0.000 2.820 121 S HA 0.191 4.661 4.470 -0.001 0.000 0.265 121 S C 1.077 175.845 174.600 0.281 0.000 1.043 121 S CA 0.050 58.378 58.200 0.214 0.000 1.245 121 S CB -0.616 62.702 63.200 0.197 0.000 1.187 121 S HN 0.187 nan 8.310 nan 0.000 0.673 122 F N 2.673 122.715 119.950 0.153 0.000 2.060 122 F HA 0.233 4.760 4.527 -0.001 0.000 0.295 122 F C 1.879 177.768 175.800 0.148 0.000 1.120 122 F CA 1.545 59.641 58.000 0.160 0.000 1.205 122 F CB -0.520 38.582 39.000 0.170 0.000 0.986 122 F HN 0.284 nan 8.300 nan 0.000 0.470 123 L N 0.223 121.523 121.223 0.129 0.000 2.017 123 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 123 L C 2.352 179.264 176.870 0.070 0.000 1.073 123 L CA 1.757 56.634 54.840 0.062 0.000 0.745 123 L CB -0.491 41.665 42.059 0.161 0.000 0.894 123 L HN 0.080 nan 8.230 nan 0.000 0.432 124 K N -0.581 119.892 120.400 0.121 0.000 2.148 124 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 124 K C 1.931 178.592 176.600 0.102 0.000 1.050 124 K CA 1.139 57.503 56.287 0.129 0.000 0.942 124 K CB -0.450 32.142 32.500 0.153 0.000 0.724 124 K HN 0.528 nan 8.250 nan 0.000 0.446 125 G N 1.133 110.001 108.800 0.113 0.000 2.403 125 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 125 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 125 G C 1.455 176.428 174.900 0.122 0.000 1.154 125 G CA 0.293 45.501 45.100 0.180 0.000 0.784 125 G HN 0.069 nan 8.290 nan 0.000 0.538 126 L N 0.649 121.852 121.223 -0.032 0.000 2.083 126 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 126 L C 3.140 180.040 176.870 0.050 0.000 1.083 126 L CA 1.444 56.264 54.840 -0.033 0.000 0.752 126 L CB -0.742 41.198 42.059 -0.198 0.000 0.899 126 L HN 0.170 nan 8.230 nan 0.000 0.433 127 T N -0.582 113.962 114.554 -0.015 0.000 2.708 127 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 127 T C 2.014 176.378 174.700 -0.560 0.000 1.037 127 T CA 1.269 63.227 62.100 -0.236 0.000 1.146 127 T CB -0.220 68.608 68.868 -0.067 0.000 0.865 127 T HN 0.052 nan 8.240 nan 0.000 0.435 128 V N 0.598 120.331 119.914 -0.302 0.000 2.407 128 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 128 V C 2.023 177.697 176.094 -0.699 0.000 1.055 128 V CA 1.552 63.601 62.300 -0.418 0.000 1.049 128 V CB -0.709 31.022 31.823 -0.153 0.000 0.662 128 V HN 0.518 nan 8.190 nan 0.000 0.455 129 Y N 1.233 121.096 120.300 -0.729 0.000 2.114 129 Y HA -0.338 4.211 4.550 -0.001 0.000 0.284 129 Y C 2.559 178.139 175.900 -0.533 0.000 1.143 129 Y CA 2.286 59.880 58.100 -0.842 0.000 1.135 129 Y CB -0.735 37.500 38.460 -0.374 0.000 0.980 129 Y HN 0.505 nan 8.280 nan 0.000 0.499 130 Y N -0.894 119.142 120.300 -0.440 0.000 2.242 130 Y HA -0.104 4.446 4.550 -0.001 0.000 0.291 130 Y C 1.984 177.518 175.900 -0.609 0.000 1.137 130 Y CA 1.254 59.019 58.100 -0.558 0.000 1.181 130 Y CB -1.261 36.934 38.460 -0.442 0.000 0.989 130 Y HN 0.155 nan 8.280 nan 0.000 0.527 131 L N 0.210 120.766 121.223 -1.112 0.000 2.012 131 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 131 L C 2.378 178.964 176.870 -0.473 0.000 1.073 131 L CA 1.637 56.001 54.840 -0.793 0.000 0.748 131 L CB -0.501 40.962 42.059 -0.993 0.000 0.891 131 L HN 0.350 nan 8.230 nan 0.000 0.431 132 L N -1.341 119.503 121.223 -0.631 0.000 2.446 132 L HA 0.010 4.350 4.340 -0.001 0.000 0.219 132 L C 2.292 178.902 176.870 -0.433 0.000 1.116 132 L CA 0.211 54.735 54.840 -0.526 0.000 0.844 132 L CB -0.194 41.462 42.059 -0.672 0.000 0.970 132 L HN 0.256 nan 8.230 nan 0.000 0.457 133 R N -0.628 119.551 120.500 -0.535 0.000 2.287 133 R HA 0.153 4.493 4.340 -0.001 0.000 0.197 133 R C 1.436 177.538 176.300 -0.329 0.000 0.900 133 R CA 0.198 56.016 56.100 -0.470 0.000 1.052 133 R CB 0.408 30.272 30.300 -0.726 0.000 1.117 133 R HN 0.165 nan 8.270 nan 0.000 0.568 134 K N -0.006 120.231 120.400 -0.271 0.000 2.312 134 K HA 0.235 4.555 4.320 -0.001 0.000 0.206 134 K C 1.912 178.553 176.600 0.068 0.000 1.121 134 K CA 0.795 57.047 56.287 -0.058 0.000 0.923 134 K CB -0.455 32.097 32.500 0.086 0.000 1.162 134 K HN -0.132 nan 8.250 nan 0.000 0.478 135 T N 0.626 115.209 114.554 0.048 0.000 2.759 135 T HA -0.157 4.193 4.350 -0.001 0.000 0.269 135 T C 0.082 174.872 174.700 0.150 0.000 1.042 135 T CA 1.470 63.659 62.100 0.148 0.000 1.140 135 T CB -0.215 68.699 68.868 0.077 0.000 0.864 135 T HN 0.220 nan 8.240 nan 0.000 0.455 136 Y N 0.231 120.495 120.300 -0.060 0.000 2.436 136 Y HA 0.384 4.934 4.550 -0.001 0.000 0.327 136 Y C -1.269 174.556 175.900 -0.126 0.000 1.138 136 Y CA -1.302 56.739 58.100 -0.099 0.000 1.042 136 Y CB 1.402 39.779 38.460 -0.137 0.000 1.302 136 Y HN -0.089 nan 8.280 nan 0.000 0.439 137 E N 7.128 126.992 120.200 -0.559 0.000 1.996 137 E HA 0.272 4.621 4.350 -0.001 0.000 0.280 137 E C -0.602 175.771 176.600 -0.378 0.000 1.092 137 E CA -0.509 55.656 56.400 -0.392 0.000 0.862 137 E CB 0.353 29.856 29.700 -0.329 0.000 1.066 137 E HN 0.525 nan 8.360 nan 0.000 0.396 138 I N 4.354 124.822 120.570 -0.170 0.000 2.618 138 I HA -0.011 4.159 4.170 -0.001 0.000 0.284 138 I C 0.477 176.536 176.117 -0.097 0.000 1.146 138 I CA 0.468 61.702 61.300 -0.109 0.000 1.425 138 I CB 0.535 38.373 38.000 -0.270 0.000 1.383 138 I HN 0.503 nan 8.210 nan 0.000 0.562 139 K N 6.969 127.342 120.400 -0.045 0.000 2.185 139 K HA 0.503 4.823 4.320 -0.001 0.000 0.240 139 K C -2.437 174.165 176.600 0.004 0.000 0.983 139 K CA -1.562 54.706 56.287 -0.031 0.000 0.873 139 K CB 0.556 33.035 32.500 -0.035 0.000 1.118 139 K HN 0.265 nan 8.250 nan 0.000 0.441 140 P HA -0.038 nan 4.420 nan 0.000 0.265 140 P C -0.735 176.557 177.300 -0.012 0.000 1.193 140 P CA 0.681 63.783 63.100 0.003 0.000 0.765 140 P CB 0.362 32.062 31.700 -0.001 0.000 0.823 141 D N -0.975 119.405 120.400 -0.034 0.000 2.705 141 D HA -0.193 4.446 4.640 -0.001 0.000 0.187 141 D C 0.344 176.591 176.300 -0.088 0.000 1.015 141 D CA 1.155 55.102 54.000 -0.088 0.000 1.030 141 D CB -1.041 39.715 40.800 -0.074 0.000 1.100 141 D HN 0.584 nan 8.370 nan 0.000 0.439 142 E N 1.231 121.431 120.200 0.001 0.000 2.376 142 E HA 0.098 4.448 4.350 -0.001 0.000 0.266 142 E C -0.098 176.572 176.600 0.117 0.000 1.009 142 E CA 0.274 56.712 56.400 0.064 0.000 0.902 142 E CB 0.517 30.292 29.700 0.125 0.000 0.972 142 E HN 0.139 nan 8.360 nan 0.000 0.439 143 Q N 3.548 123.378 119.800 0.049 0.000 2.243 143 Q HA 0.447 4.786 4.340 -0.001 0.000 0.252 143 Q C -0.876 175.257 176.000 0.222 0.000 0.909 143 Q CA -0.527 55.278 55.803 0.003 0.000 0.922 143 Q CB 1.029 29.710 28.738 -0.095 0.000 1.215 143 Q HN 0.448 nan 8.270 nan 0.000 0.427 144 F N -0.711 119.260 119.950 0.035 0.000 2.713 144 F HA 0.607 5.134 4.527 -0.001 0.000 0.311 144 F C -2.065 173.804 175.800 0.114 0.000 1.141 144 F CA -1.560 56.477 58.000 0.061 0.000 0.939 144 F CB 0.708 39.768 39.000 0.100 0.000 1.325 144 F HN 0.350 nan 8.300 nan 0.000 0.453 145 L N 2.434 123.766 121.223 0.181 0.000 2.325 145 L HA 0.745 5.084 4.340 -0.001 0.000 0.279 145 L C -1.744 175.298 176.870 0.287 0.000 1.054 145 L CA -0.511 54.370 54.840 0.068 0.000 0.804 145 L CB 1.408 43.465 42.059 -0.004 0.000 1.200 145 L HN 0.690 nan 8.230 nan 0.000 0.436 146 F N 4.221 124.166 119.950 -0.007 0.000 2.671 146 F HA 0.416 4.942 4.527 -0.001 0.000 0.332 146 F C -0.302 175.510 175.800 0.019 0.000 1.189 146 F CA -0.539 57.557 58.000 0.160 0.000 0.988 146 F CB 0.790 39.880 39.000 0.151 0.000 1.258 146 F HN 0.517 nan 8.300 nan 0.000 0.471 147 H N 3.958 123.118 119.070 0.150 0.000 2.615 147 H HA 0.471 5.026 4.556 -0.001 0.000 0.363 147 H C 0.685 176.112 175.328 0.166 0.000 1.148 147 H CA 0.735 56.851 56.048 0.113 0.000 1.401 147 H CB 1.395 31.213 29.762 0.093 0.000 1.461 147 H HN 0.888 nan 8.280 nan 0.000 0.588 148 A N 1.305 124.236 122.820 0.184 0.000 2.610 148 A HA -0.212 4.107 4.320 -0.001 0.000 0.299 148 A C 1.587 179.278 177.584 0.178 0.000 1.487 148 A CA 0.781 52.906 52.037 0.145 0.000 0.743 148 A CB -1.916 17.179 19.000 0.158 0.000 1.070 148 A HN 0.877 nan 8.150 nan 0.000 0.439 149 A N -0.709 122.178 122.820 0.112 0.000 2.172 149 A HA 0.376 4.695 4.320 -0.001 0.000 0.216 149 A C 1.951 179.557 177.584 0.036 0.000 1.154 149 A CA 1.769 53.858 52.037 0.088 0.000 0.701 149 A CB -0.297 18.711 19.000 0.014 0.000 0.789 149 A HN 2.245 nan 8.150 nan 0.000 0.465 150 A N -0.705 122.138 122.820 0.039 0.000 2.423 150 A HA 0.540 4.859 4.320 -0.001 0.000 0.246 150 A C 1.203 178.826 177.584 0.064 0.000 1.278 150 A CA 0.498 52.556 52.037 0.035 0.000 0.903 150 A CB -0.505 18.509 19.000 0.023 0.000 0.997 150 A HN 0.580 nan 8.150 nan 0.000 0.510 151 G N -1.491 107.366 108.800 0.094 0.000 2.525 151 G HA2 0.418 4.378 3.960 -0.001 0.000 0.287 151 G HA3 0.418 4.378 3.960 -0.001 0.000 0.287 151 G C 1.104 176.076 174.900 0.118 0.000 1.350 151 G CA 0.074 45.242 45.100 0.113 0.000 1.039 151 G HN 0.365 nan 8.290 nan 0.000 0.513 152 G N -1.154 107.727 108.800 0.135 0.000 2.514 152 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 152 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 152 G C 1.658 176.644 174.900 0.144 0.000 1.198 152 G CA 1.552 46.732 45.100 0.135 0.000 0.780 152 G HN 0.453 nan 8.290 nan 0.000 0.565 153 V N 1.567 121.594 119.914 0.188 0.000 2.358 153 V HA -0.020 4.099 4.120 -0.001 0.000 0.246 153 V C 3.157 179.356 176.094 0.175 0.000 1.047 153 V CA 1.879 64.311 62.300 0.220 0.000 1.035 153 V CB -1.037 31.001 31.823 0.358 0.000 0.658 153 V HN 0.469 nan 8.190 nan 0.000 0.452 154 G N 0.154 109.078 108.800 0.206 0.000 2.514 154 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 154 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 154 G C 1.489 176.361 174.900 -0.047 0.000 1.198 154 G CA 1.150 46.311 45.100 0.101 0.000 0.780 154 G HN 0.372 nan 8.290 nan 0.000 0.565 155 L N 0.652 121.884 121.223 0.014 0.000 2.127 155 L HA 0.056 4.395 4.340 -0.001 0.000 0.211 155 L C 2.819 179.687 176.870 -0.003 0.000 1.089 155 L CA 0.996 55.836 54.840 0.000 0.000 0.757 155 L CB -0.576 41.499 42.059 0.027 0.000 0.899 155 L HN 0.279 nan 8.230 nan 0.000 0.434 156 I N -1.406 119.178 120.570 0.023 0.000 2.353 156 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 156 I C 2.496 178.634 176.117 0.035 0.000 1.119 156 I CA 0.940 62.277 61.300 0.062 0.000 1.417 156 I CB -0.424 37.650 38.000 0.122 0.000 1.078 156 I HN 0.197 nan 8.210 nan 0.000 0.421 157 A N 0.079 122.819 122.820 -0.134 0.000 1.902 157 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 157 A C 2.465 179.906 177.584 -0.238 0.000 1.181 157 A CA 1.802 53.621 52.037 -0.363 0.000 0.623 157 A CB -1.248 17.040 19.000 -1.186 0.000 0.818 157 A HN 0.526 nan 8.150 nan 0.000 0.443 158 C N -0.753 118.423 119.300 -0.207 0.000 2.398 158 C HA -0.181 4.279 4.460 -0.001 0.000 0.276 158 C C 2.956 177.941 174.990 -0.009 0.000 1.222 158 C CA 1.402 60.356 59.018 -0.106 0.000 1.746 158 C CB -1.461 26.231 27.740 -0.080 0.000 2.039 158 C HN 0.692 nan 8.230 nan 0.000 0.470 159 Q N -1.550 118.259 119.800 0.015 0.000 2.123 159 Q HA -0.178 4.161 4.340 -0.001 0.000 0.199 159 Q C 2.250 178.298 176.000 0.080 0.000 0.966 159 Q CA 1.267 57.087 55.803 0.029 0.000 0.845 159 Q CB -0.262 28.477 28.738 0.002 0.000 0.907 159 Q HN 0.778 nan 8.270 nan 0.000 0.439 160 W N 1.208 122.476 121.300 -0.054 0.000 2.381 160 W HA -0.008 4.652 4.660 -0.001 0.000 0.301 160 W C 2.222 178.728 176.519 -0.022 0.000 1.205 160 W CA 1.491 58.813 57.345 -0.038 0.000 1.285 160 W CB -0.450 28.975 29.460 -0.058 0.000 1.133 160 W HN 0.139 nan 8.180 nan 0.000 0.521 161 A N 0.523 123.499 122.820 0.259 0.000 1.883 161 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 161 A C 2.106 179.794 177.584 0.172 0.000 1.186 161 A CA 2.293 54.465 52.037 0.223 0.000 0.624 161 A CB -0.988 18.160 19.000 0.245 0.000 0.822 161 A HN 0.311 nan 8.150 nan 0.000 0.444 162 K N -0.311 120.159 120.400 0.116 0.000 2.032 162 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 162 K C 2.132 178.778 176.600 0.075 0.000 1.048 162 K CA 1.429 57.763 56.287 0.078 0.000 0.927 162 K CB -0.397 32.133 32.500 0.051 0.000 0.712 162 K HN 0.348 nan 8.250 nan 0.000 0.441 163 A N 0.870 123.735 122.820 0.076 0.000 1.978 163 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 163 A C 1.899 179.540 177.584 0.094 0.000 1.170 163 A CA 1.178 53.244 52.037 0.049 0.000 0.636 163 A CB -0.405 18.578 19.000 -0.030 0.000 0.810 163 A HN 0.325 nan 8.150 nan 0.000 0.448 164 L N -1.295 120.024 121.223 0.160 0.000 2.478 164 L HA 0.174 4.514 4.340 -0.001 0.000 0.223 164 L C 1.727 178.647 176.870 0.083 0.000 1.140 164 L CA 1.258 56.183 54.840 0.142 0.000 0.842 164 L CB -1.096 41.060 42.059 0.162 0.000 0.953 164 L HN 0.724 nan 8.230 nan 0.000 0.452 165 G N -0.927 107.916 108.800 0.073 0.000 2.160 165 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.244 165 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.244 165 G C 0.427 175.344 174.900 0.027 0.000 1.022 165 G CA 0.345 45.468 45.100 0.039 0.000 0.741 165 G HN 0.703 nan 8.290 nan 0.000 0.508 166 A N -0.598 122.264 122.820 0.070 0.000 2.282 166 A HA 0.876 5.196 4.320 -0.001 0.000 0.324 166 A C 0.365 177.965 177.584 0.026 0.000 1.119 166 A CA -0.585 51.511 52.037 0.099 0.000 0.880 166 A CB 0.925 20.081 19.000 0.261 0.000 1.294 166 A HN 0.345 nan 8.150 nan 0.000 0.493 167 K N 1.138 121.509 120.400 -0.049 0.000 2.423 167 K HA 0.326 4.646 4.320 -0.001 0.000 0.234 167 K C -1.048 175.355 176.600 -0.328 0.000 1.051 167 K CA -0.079 56.034 56.287 -0.291 0.000 1.021 167 K CB 0.959 32.954 32.500 -0.842 0.000 1.474 167 K HN 0.582 nan 8.250 nan 0.000 0.474 168 L N 3.772 124.774 121.223 -0.369 0.000 2.410 168 L HA 0.298 4.638 4.340 -0.001 0.000 0.273 168 L C -0.637 176.074 176.870 -0.265 0.000 1.144 168 L CA -0.192 54.207 54.840 -0.735 0.000 0.863 168 L CB 0.373 42.130 42.059 -0.504 0.000 1.140 168 L HN 0.476 nan 8.230 nan 0.000 0.463 169 I N 5.738 126.142 120.570 -0.276 0.000 2.328 169 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 169 I C 0.721 176.766 176.117 -0.119 0.000 1.012 169 I CA -0.228 61.030 61.300 -0.070 0.000 1.195 169 I CB 1.227 39.226 38.000 -0.002 0.000 1.350 169 I HN 0.691 nan 8.210 nan 0.000 0.464 170 G N 3.514 112.254 108.800 -0.101 0.000 2.461 170 G HA2 0.684 4.644 3.960 -0.001 0.000 0.329 170 G HA3 0.684 4.644 3.960 -0.001 0.000 0.329 170 G C -0.477 174.317 174.900 -0.176 0.000 1.170 170 G CA -0.379 44.663 45.100 -0.096 0.000 0.935 170 G HN 0.502 nan 8.290 nan 0.000 0.492 171 T N -2.065 112.331 114.554 -0.263 0.000 2.856 171 T HA 0.735 5.085 4.350 -0.001 0.000 0.283 171 T C -0.222 174.130 174.700 -0.580 0.000 1.008 171 T CA -0.496 61.312 62.100 -0.488 0.000 0.997 171 T CB 1.499 69.949 68.868 -0.696 0.000 0.992 171 T HN 1.452 nan 8.240 nan 0.000 0.454 172 V N -0.913 118.638 119.914 -0.605 0.000 3.188 172 V HA 0.914 5.033 4.120 -0.001 0.000 0.305 172 V C 0.785 176.768 176.094 -0.184 0.000 1.232 172 V CA -0.507 61.589 62.300 -0.339 0.000 1.043 172 V CB 1.403 33.151 31.823 -0.126 0.000 1.068 172 V HN 0.991 nan 8.190 nan 0.000 0.439 173 G N 0.346 109.204 108.800 0.096 0.000 2.838 173 G HA2 0.441 4.401 3.960 -0.001 0.000 0.210 173 G HA3 0.441 4.401 3.960 -0.001 0.000 0.210 173 G C 0.530 175.502 174.900 0.121 0.000 1.153 173 G CA 0.902 46.144 45.100 0.237 0.000 0.778 173 G HN 1.394 nan 8.290 nan 0.000 0.539 174 T N -4.688 109.904 114.554 0.064 0.000 2.841 174 T HA 0.641 4.991 4.350 -0.001 0.000 0.296 174 T C 1.225 175.936 174.700 0.018 0.000 1.166 174 T CA 0.318 62.444 62.100 0.044 0.000 1.007 174 T CB 1.576 70.470 68.868 0.043 0.000 1.253 174 T HN 0.182 nan 8.240 nan 0.000 0.511 175 A N 0.247 123.075 122.820 0.013 0.000 1.930 175 A HA 0.182 4.501 4.320 -0.001 0.000 0.217 175 A C 2.717 180.299 177.584 -0.003 0.000 1.175 175 A CA 2.330 54.367 52.037 -0.000 0.000 0.627 175 A CB -1.700 17.300 19.000 -0.000 0.000 0.815 175 A HN 1.258 nan 8.150 nan 0.000 0.443 176 Q N 0.029 119.832 119.800 0.005 0.000 2.167 176 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 176 Q C 2.057 178.058 176.000 0.002 0.000 0.970 176 Q CA 1.913 57.719 55.803 0.004 0.000 0.855 176 Q CB -0.726 28.019 28.738 0.010 0.000 0.911 176 Q HN 0.810 nan 8.270 nan 0.000 0.438 177 K N -0.081 120.322 120.400 0.006 0.000 2.097 177 K HA 0.100 4.419 4.320 -0.001 0.000 0.205 177 K C 2.567 179.159 176.600 -0.015 0.000 1.050 177 K CA 0.868 57.157 56.287 0.004 0.000 0.938 177 K CB -0.203 32.304 32.500 0.013 0.000 0.718 177 K HN 0.478 nan 8.250 nan 0.000 0.442 178 A N 1.473 124.279 122.820 -0.024 0.000 1.908 178 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 178 A C 2.094 179.656 177.584 -0.036 0.000 1.181 178 A CA 1.431 53.444 52.037 -0.041 0.000 0.627 178 A CB -0.374 18.599 19.000 -0.044 0.000 0.818 178 A HN 0.205 nan 8.150 nan 0.000 0.445 179 Q N 0.073 119.858 119.800 -0.025 0.000 2.079 179 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 179 Q C 2.465 178.454 176.000 -0.018 0.000 0.974 179 Q CA 1.747 57.536 55.803 -0.023 0.000 0.840 179 Q CB -0.679 28.049 28.738 -0.017 0.000 0.898 179 Q HN 0.677 nan 8.270 nan 0.000 0.430 180 S N 1.245 116.938 115.700 -0.012 0.000 2.368 180 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 180 S C 2.043 176.636 174.600 -0.012 0.000 1.030 180 S CA 1.059 59.255 58.200 -0.007 0.000 0.999 180 S CB -0.265 62.936 63.200 0.002 0.000 0.844 180 S HN 0.508 nan 8.310 nan 0.000 0.459 181 A N 1.556 124.365 122.820 -0.019 0.000 1.877 181 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 181 A C 2.151 179.718 177.584 -0.028 0.000 1.186 181 A CA 1.221 53.241 52.037 -0.028 0.000 0.620 181 A CB -0.780 18.196 19.000 -0.040 0.000 0.822 181 A HN 0.438 nan 8.150 nan 0.000 0.443 182 L N -0.937 120.267 121.223 -0.032 0.000 2.046 182 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 182 L C 2.612 179.473 176.870 -0.016 0.000 1.077 182 L CA 1.892 56.714 54.840 -0.029 0.000 0.747 182 L CB -0.362 41.670 42.059 -0.044 0.000 0.896 182 L HN 0.398 nan 8.230 nan 0.000 0.432 183 K N 0.120 120.511 120.400 -0.015 0.000 2.057 183 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 183 K C 2.071 178.667 176.600 -0.006 0.000 1.049 183 K CA 1.392 57.674 56.287 -0.010 0.000 0.931 183 K CB -0.139 32.355 32.500 -0.009 0.000 0.714 183 K HN 0.285 nan 8.250 nan 0.000 0.440 184 A N -0.575 122.240 122.820 -0.008 0.000 2.121 184 A HA 0.068 4.387 4.320 -0.001 0.000 0.218 184 A C 1.442 179.024 177.584 -0.003 0.000 1.154 184 A CA 1.475 53.508 52.037 -0.007 0.000 0.679 184 A CB -0.255 18.738 19.000 -0.011 0.000 0.795 184 A HN 0.569 nan 8.150 nan 0.000 0.458 185 G N -3.060 105.741 108.800 0.001 0.000 2.234 185 G HA2 0.277 4.237 3.960 -0.001 0.000 0.153 185 G HA3 0.277 4.237 3.960 -0.001 0.000 0.153 185 G C 0.255 175.171 174.900 0.026 0.000 1.013 185 G CA -0.002 45.109 45.100 0.018 0.000 0.712 185 G HN 1.328 nan 8.290 nan 0.000 0.491 186 A N -0.279 122.543 122.820 0.003 0.000 2.477 186 A HA 0.482 4.801 4.320 -0.001 0.000 0.246 186 A C 0.885 178.518 177.584 0.081 0.000 1.078 186 A CA 0.889 52.929 52.037 0.004 0.000 0.770 186 A CB 0.298 19.276 19.000 -0.037 0.000 1.011 186 A HN 1.003 nan 8.150 nan 0.000 0.494 187 W N 1.655 122.892 121.300 -0.105 0.000 2.379 187 W HA -0.010 4.649 4.660 -0.001 0.000 0.307 187 W C 0.759 177.233 176.519 -0.075 0.000 1.200 187 W CA 1.791 59.089 57.345 -0.079 0.000 1.297 187 W CB 0.178 29.588 29.460 -0.083 0.000 1.140 187 W HN 0.698 nan 8.180 nan 0.000 0.507 188 Q N -0.674 119.098 119.800 -0.046 0.000 2.456 188 Q HA 0.496 4.835 4.340 -0.001 0.000 0.284 188 Q C -1.729 174.202 176.000 -0.114 0.000 1.061 188 Q CA -0.911 54.753 55.803 -0.232 0.000 0.799 188 Q CB 3.125 31.621 28.738 -0.403 0.000 1.445 188 Q HN -0.314 nan 8.270 nan 0.000 0.411 189 V N 1.891 121.727 119.914 -0.130 0.000 2.760 189 V HA 0.549 4.669 4.120 -0.001 0.000 0.309 189 V C -0.950 175.077 176.094 -0.111 0.000 1.077 189 V CA -0.577 61.655 62.300 -0.113 0.000 0.910 189 V CB 2.088 33.851 31.823 -0.100 0.000 1.008 189 V HN 0.603 nan 8.190 nan 0.000 0.424 190 I N 3.760 124.258 120.570 -0.119 0.000 2.433 190 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 190 I C -0.176 175.877 176.117 -0.107 0.000 1.001 190 I CA -0.540 60.706 61.300 -0.091 0.000 1.119 190 I CB 1.862 39.820 38.000 -0.070 0.000 1.289 190 I HN 0.556 nan 8.210 nan 0.000 0.438 191 N N 6.103 124.775 118.700 -0.046 0.000 2.437 191 N HA 0.005 4.745 4.740 -0.001 0.000 0.243 191 N C 0.425 176.001 175.510 0.110 0.000 1.041 191 N CA -0.304 52.740 53.050 -0.010 0.000 0.940 191 N CB 0.631 39.129 38.487 0.018 0.000 1.133 191 N HN 0.506 nan 8.380 nan 0.000 0.506 192 Y N 3.225 123.541 120.300 0.026 0.000 2.632 192 Y HA 0.212 4.762 4.550 -0.001 0.000 0.301 192 Y C 1.239 177.157 175.900 0.031 0.000 1.172 192 Y CA 0.231 58.353 58.100 0.038 0.000 1.328 192 Y CB -0.551 37.955 38.460 0.075 0.000 1.016 192 Y HN 0.451 nan 8.280 nan 0.000 0.529 193 R N 0.243 120.941 120.500 0.330 0.000 2.223 193 R HA 0.041 4.381 4.340 -0.001 0.000 0.198 193 R C 1.284 177.637 176.300 0.088 0.000 0.984 193 R CA 0.780 56.962 56.100 0.136 0.000 1.018 193 R CB 0.341 30.716 30.300 0.126 0.000 0.945 193 R HN 0.325 nan 8.270 nan 0.000 0.479 194 E N 0.271 120.527 120.200 0.093 0.000 2.290 194 E HA 0.081 4.430 4.350 -0.001 0.000 0.199 194 E C 0.229 176.857 176.600 0.047 0.000 0.912 194 E CA 0.496 56.928 56.400 0.055 0.000 0.924 194 E CB 0.465 30.190 29.700 0.042 0.000 0.901 194 E HN 0.336 nan 8.360 nan 0.000 0.487 195 E N 1.248 121.482 120.200 0.057 0.000 2.267 195 E HA 0.175 4.524 4.350 -0.001 0.000 0.258 195 E C -0.275 176.355 176.600 0.050 0.000 1.074 195 E CA -0.532 55.893 56.400 0.041 0.000 0.915 195 E CB 0.913 30.629 29.700 0.026 0.000 1.186 195 E HN -0.119 nan 8.360 nan 0.000 0.439 196 D N 1.690 122.110 120.400 0.034 0.000 2.441 196 D HA 0.013 4.652 4.640 -0.001 0.000 0.221 196 D C 0.751 177.074 176.300 0.038 0.000 1.156 196 D CA -0.239 53.781 54.000 0.034 0.000 0.896 196 D CB 0.901 41.712 40.800 0.020 0.000 1.028 196 D HN 0.282 nan 8.370 nan 0.000 0.509 197 L N 5.103 126.364 121.223 0.063 0.000 2.013 197 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 197 L C 1.819 178.713 176.870 0.039 0.000 1.073 197 L CA 1.895 56.775 54.840 0.066 0.000 0.753 197 L CB -0.529 41.606 42.059 0.126 0.000 0.890 197 L HN 0.315 nan 8.230 nan 0.000 0.432 198 V N -0.316 119.619 119.914 0.034 0.000 2.307 198 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 198 V C 2.695 178.796 176.094 0.012 0.000 1.045 198 V CA 1.766 64.077 62.300 0.019 0.000 1.024 198 V CB -0.697 31.132 31.823 0.009 0.000 0.651 198 V HN 0.445 nan 8.190 nan 0.000 0.449 199 E N 0.077 120.284 120.200 0.012 0.000 2.051 199 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 199 E C 2.437 179.041 176.600 0.006 0.000 0.991 199 E CA 0.926 57.330 56.400 0.007 0.000 0.799 199 E CB -0.377 29.327 29.700 0.006 0.000 0.748 199 E HN 0.388 nan 8.360 nan 0.000 0.449 200 R N 0.464 120.967 120.500 0.005 0.000 2.096 200 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 200 R C 2.534 178.833 176.300 -0.000 0.000 1.127 200 R CA 0.536 56.633 56.100 -0.004 0.000 0.968 200 R CB -0.937 29.356 30.300 -0.011 0.000 0.861 200 R HN 0.210 nan 8.270 nan 0.000 0.440 201 L N 1.489 122.716 121.223 0.007 0.000 2.083 201 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 201 L C 2.104 178.990 176.870 0.026 0.000 1.083 201 L CA 1.762 56.611 54.840 0.016 0.000 0.752 201 L CB -0.138 41.929 42.059 0.013 0.000 0.899 201 L HN 0.004 nan 8.230 nan 0.000 0.433 202 K N -0.529 119.882 120.400 0.019 0.000 2.097 202 K HA -0.227 4.093 4.320 -0.001 0.000 0.205 202 K C 2.037 178.652 176.600 0.024 0.000 1.050 202 K CA 1.655 57.954 56.287 0.020 0.000 0.938 202 K CB -0.131 32.376 32.500 0.013 0.000 0.718 202 K HN 0.466 nan 8.250 nan 0.000 0.442 203 E N 1.279 121.489 120.200 0.017 0.000 2.031 203 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 203 E C 1.948 178.563 176.600 0.025 0.000 0.994 203 E CA 1.153 57.561 56.400 0.013 0.000 0.800 203 E CB -0.040 29.659 29.700 -0.001 0.000 0.752 203 E HN 0.205 nan 8.360 nan 0.000 0.447 204 I N 0.939 121.525 120.570 0.027 0.000 2.335 204 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 204 I C 2.292 178.499 176.117 0.150 0.000 1.129 204 I CA 1.656 62.991 61.300 0.058 0.000 1.402 204 I CB -0.275 37.753 38.000 0.047 0.000 1.069 204 I HN 0.304 nan 8.210 nan 0.000 0.424 205 T N -2.325 112.297 114.554 0.113 0.000 3.122 205 T HA 0.320 4.669 4.350 -0.001 0.000 0.250 205 T C 1.395 176.142 174.700 0.078 0.000 1.067 205 T CA 0.259 62.426 62.100 0.111 0.000 0.966 205 T CB 0.302 69.218 68.868 0.079 0.000 1.002 205 T HN 0.510 nan 8.240 nan 0.000 0.542 206 G N 0.792 109.633 108.800 0.068 0.000 2.179 206 G HA2 0.068 4.028 3.960 -0.001 0.000 0.257 206 G HA3 0.068 4.028 3.960 -0.001 0.000 0.257 206 G C 1.105 176.027 174.900 0.035 0.000 1.010 206 G CA 0.354 45.484 45.100 0.049 0.000 0.736 206 G HN 1.787 nan 8.290 nan 0.000 0.513 207 G N -1.010 107.810 108.800 0.033 0.000 2.179 207 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 207 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 207 G C 1.096 176.009 174.900 0.022 0.000 0.977 207 G CA 1.380 46.494 45.100 0.023 0.000 0.641 207 G HN 0.907 nan 8.290 nan 0.000 0.533 208 K N 0.314 120.730 120.400 0.028 0.000 2.296 208 K HA 0.177 4.497 4.320 -0.001 0.000 0.200 208 K C 1.235 177.848 176.600 0.022 0.000 1.048 208 K CA 0.904 57.206 56.287 0.025 0.000 0.966 208 K CB 0.017 32.533 32.500 0.028 0.000 0.754 208 K HN 0.569 nan 8.250 nan 0.000 0.466 209 K N -0.719 119.697 120.400 0.026 0.000 1.009 209 K HA -0.177 4.142 4.320 -0.001 0.000 0.792 209 K C -0.722 175.893 176.600 0.025 0.000 2.000 209 K CA 0.517 56.816 56.287 0.021 0.000 1.316 209 K CB -0.691 31.813 32.500 0.008 0.000 2.454 209 K HN -0.092 nan 8.250 nan 0.000 0.347 210 V N 0.574 120.498 119.914 0.017 0.000 2.864 210 V HA 0.254 4.373 4.120 -0.001 0.000 0.314 210 V C 1.000 177.087 176.094 -0.012 0.000 1.073 210 V CA -0.418 61.895 62.300 0.022 0.000 0.956 210 V CB 1.776 33.624 31.823 0.041 0.000 1.023 210 V HN 0.643 nan 8.190 nan 0.000 0.435 211 R N 1.706 122.193 120.500 -0.021 0.000 2.161 211 R HA 0.239 4.578 4.340 -0.001 0.000 0.213 211 R C 0.123 176.276 176.300 -0.246 0.000 1.055 211 R CA 0.976 57.034 56.100 -0.070 0.000 0.996 211 R CB 0.579 30.884 30.300 0.009 0.000 0.901 211 R HN 0.541 nan 8.270 nan 0.000 0.456 212 V N -0.198 119.521 119.914 -0.325 0.000 2.888 212 V HA 0.648 4.768 4.120 -0.001 0.000 0.309 212 V C -1.475 174.445 176.094 -0.290 0.000 1.114 212 V CA -0.723 61.257 62.300 -0.533 0.000 0.940 212 V CB 2.659 33.762 31.823 -1.200 0.000 1.021 212 V HN -0.018 nan 8.190 nan 0.000 0.426 213 V N 6.778 126.500 119.914 -0.320 0.000 2.483 213 V HA 0.509 4.628 4.120 -0.001 0.000 0.297 213 V C -1.387 174.593 176.094 -0.190 0.000 1.027 213 V CA -0.549 61.687 62.300 -0.106 0.000 0.855 213 V CB 1.793 33.607 31.823 -0.015 0.000 0.995 213 V HN 0.829 nan 8.190 nan 0.000 0.424 214 Y N 2.788 123.117 120.300 0.048 0.000 2.385 214 Y HA 0.528 5.078 4.550 -0.001 0.000 0.341 214 Y C 0.130 176.073 175.900 0.072 0.000 0.965 214 Y CA -0.572 57.507 58.100 -0.035 0.000 1.180 214 Y CB 1.226 39.422 38.460 -0.441 0.000 1.139 214 Y HN 0.555 nan 8.280 nan 0.000 0.502 215 D N 1.531 122.096 120.400 0.275 0.000 2.471 215 D HA 0.167 4.807 4.640 -0.001 0.000 0.245 215 D C 0.250 176.357 176.300 -0.321 0.000 1.116 215 D CA -0.318 53.696 54.000 0.024 0.000 0.853 215 D CB 1.398 42.175 40.800 -0.040 0.000 1.123 215 D HN 0.488 nan 8.370 nan 0.000 0.540 216 S N 1.677 117.018 115.700 -0.598 0.000 2.540 216 S HA -0.020 4.450 4.470 -0.001 0.000 0.218 216 S C 1.714 176.050 174.600 -0.440 0.000 0.977 216 S CA 0.298 57.981 58.200 -0.861 0.000 0.918 216 S CB 0.251 62.741 63.200 -1.184 0.000 0.806 216 S HN 0.302 nan 8.310 nan 0.000 0.496 217 V N 1.082 120.811 119.914 -0.308 0.000 2.951 217 V HA 0.406 4.525 4.120 -0.001 0.000 0.255 217 V C 1.445 177.414 176.094 -0.207 0.000 1.088 217 V CA 1.531 63.690 62.300 -0.234 0.000 1.109 217 V CB -0.906 30.834 31.823 -0.138 0.000 0.724 217 V HN 0.829 nan 8.190 nan 0.000 0.471 218 G N 0.972 109.662 108.800 -0.184 0.000 2.536 218 G HA2 -0.475 3.485 3.960 -0.001 0.000 0.277 218 G HA3 -0.475 3.485 3.960 -0.001 0.000 0.277 218 G C 1.019 175.879 174.900 -0.066 0.000 1.155 218 G CA 1.011 46.038 45.100 -0.122 0.000 0.960 218 G HN 0.736 nan 8.290 nan 0.000 0.544 219 R N 0.459 120.902 120.500 -0.094 0.000 2.112 219 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 219 R C 2.154 178.442 176.300 -0.020 0.000 1.137 219 R CA 2.841 58.903 56.100 -0.064 0.000 0.944 219 R CB -0.701 29.546 30.300 -0.087 0.000 0.857 219 R HN 0.564 nan 8.270 nan 0.000 0.435 220 D N -0.748 119.610 120.400 -0.070 0.000 2.218 220 D HA -0.108 4.532 4.640 -0.001 0.000 0.204 220 D C 1.551 177.806 176.300 -0.075 0.000 0.976 220 D CA 1.929 55.877 54.000 -0.087 0.000 0.853 220 D CB -0.017 40.690 40.800 -0.155 0.000 0.939 220 D HN 0.561 nan 8.370 nan 0.000 0.481 221 T N -3.938 110.571 114.554 -0.075 0.000 3.044 221 T HA -0.016 4.333 4.350 -0.001 0.000 0.260 221 T C 1.677 176.376 174.700 -0.001 0.000 1.019 221 T CA -0.569 61.487 62.100 -0.073 0.000 0.921 221 T CB -0.344 68.377 68.868 -0.245 0.000 1.053 221 T HN 0.274 nan 8.240 nan 0.000 0.533 222 W N 2.518 123.748 121.300 -0.116 0.000 2.289 222 W HA -0.314 4.345 4.660 -0.001 0.000 0.331 222 W C 1.551 178.045 176.519 -0.042 0.000 1.283 222 W CA 2.107 59.404 57.345 -0.080 0.000 1.252 222 W CB -0.234 29.183 29.460 -0.072 0.000 1.153 222 W HN 0.331 nan 8.180 nan 0.000 0.467 223 E N -0.276 119.834 120.200 -0.150 0.000 2.072 223 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 223 E C 2.331 178.821 176.600 -0.183 0.000 0.985 223 E CA 1.724 57.978 56.400 -0.242 0.000 0.801 223 E CB -0.355 29.314 29.700 -0.051 0.000 0.750 223 E HN 0.202 nan 8.360 nan 0.000 0.452 224 R N -0.266 120.185 120.500 -0.081 0.000 2.091 224 R HA -0.089 4.251 4.340 -0.001 0.000 0.238 224 R C 2.468 178.748 176.300 -0.032 0.000 1.136 224 R CA 1.507 57.590 56.100 -0.029 0.000 0.959 224 R CB -0.261 30.061 30.300 0.037 0.000 0.856 224 R HN 0.050 nan 8.270 nan 0.000 0.437 225 S N 1.026 116.696 115.700 -0.049 0.000 2.368 225 S HA -0.054 4.416 4.470 -0.001 0.000 0.224 225 S C 1.939 176.453 174.600 -0.145 0.000 1.029 225 S CA 0.939 59.124 58.200 -0.024 0.000 0.988 225 S CB -0.131 63.066 63.200 -0.005 0.000 0.838 225 S HN 0.216 nan 8.310 nan 0.000 0.462 226 L N 1.306 122.342 121.223 -0.313 0.000 2.083 226 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 226 L C 1.804 178.567 176.870 -0.179 0.000 1.083 226 L CA 1.002 55.647 54.840 -0.325 0.000 0.752 226 L CB -0.606 41.148 42.059 -0.509 0.000 0.899 226 L HN 0.188 nan 8.230 nan 0.000 0.433 227 D N -0.751 119.564 120.400 -0.142 0.000 2.350 227 D HA -0.094 4.546 4.640 -0.001 0.000 0.216 227 D C 1.669 177.939 176.300 -0.049 0.000 0.968 227 D CA 0.774 54.725 54.000 -0.081 0.000 0.894 227 D CB -0.013 40.750 40.800 -0.062 0.000 0.909 227 D HN 0.377 nan 8.370 nan 0.000 0.520 228 C N 0.464 119.737 119.300 -0.044 0.000 2.754 228 C HA 0.246 4.705 4.460 -0.001 0.000 0.276 228 C C 0.351 175.327 174.990 -0.024 0.000 1.264 228 C CA -0.652 58.355 59.018 -0.018 0.000 1.700 228 C CB -0.774 26.968 27.740 0.003 0.000 1.885 228 C HN 0.075 nan 8.230 nan 0.000 0.607 229 L N 1.077 122.274 121.223 -0.043 0.000 2.325 229 L HA 0.407 4.746 4.340 -0.001 0.000 0.278 229 L C 0.196 177.050 176.870 -0.026 0.000 1.023 229 L CA -0.000 54.815 54.840 -0.042 0.000 0.811 229 L CB 0.962 42.981 42.059 -0.066 0.000 1.249 229 L HN 0.309 nan 8.230 nan 0.000 0.431 230 Q N 1.459 121.251 119.800 -0.014 0.000 2.443 230 Q HA 0.231 4.570 4.340 -0.001 0.000 0.232 230 Q C -0.101 175.903 176.000 0.008 0.000 1.026 230 Q CA -0.396 55.407 55.803 -0.000 0.000 0.924 230 Q CB 0.718 29.461 28.738 0.009 0.000 1.256 230 Q HN 0.351 nan 8.270 nan 0.000 0.519 231 R N 1.018 121.527 120.500 0.014 0.000 2.537 231 R HA -0.133 4.207 4.340 -0.001 0.000 0.281 231 R C -0.220 176.111 176.300 0.051 0.000 0.988 231 R CA 0.766 56.880 56.100 0.023 0.000 1.077 231 R CB 0.203 30.515 30.300 0.021 0.000 0.932 231 R HN 0.638 nan 8.270 nan 0.000 0.409 232 R N 0.981 121.528 120.500 0.079 0.000 3.875 232 R HA -0.174 4.165 4.340 -0.001 0.000 0.321 232 R C 0.371 176.781 176.300 0.184 0.000 1.196 232 R CA 0.712 56.919 56.100 0.178 0.000 0.868 232 R CB -2.090 28.324 30.300 0.189 0.000 1.333 232 R HN 0.902 nan 8.270 nan 0.000 0.522 233 G N 0.567 109.422 108.800 0.092 0.000 2.651 233 G HA2 0.417 4.377 3.960 -0.001 0.000 0.260 233 G HA3 0.417 4.377 3.960 -0.001 0.000 0.260 233 G C -0.443 174.474 174.900 0.028 0.000 1.216 233 G CA -0.576 44.536 45.100 0.019 0.000 0.913 233 G HN 0.059 nan 8.290 nan 0.000 0.535 234 L N 0.297 121.459 121.223 -0.101 0.000 2.325 234 L HA 0.688 5.027 4.340 -0.001 0.000 0.281 234 L C -0.243 176.526 176.870 -0.167 0.000 1.004 234 L CA -0.897 53.876 54.840 -0.112 0.000 0.823 234 L CB 1.825 43.762 42.059 -0.203 0.000 1.236 234 L HN 0.492 nan 8.230 nan 0.000 0.415 235 M N 6.422 125.982 119.600 -0.066 0.000 2.080 235 M HA 0.469 4.949 4.480 -0.001 0.000 0.350 235 M C -1.506 174.788 176.300 -0.010 0.000 1.173 235 M CA -0.193 55.069 55.300 -0.064 0.000 1.052 235 M CB 1.042 33.617 32.600 -0.041 0.000 1.577 235 M HN 0.288 nan 8.290 nan 0.000 0.455 236 V N 4.578 124.451 119.914 -0.068 0.000 2.288 236 V HA 0.342 4.461 4.120 -0.001 0.000 0.266 236 V C 0.114 176.340 176.094 0.220 0.000 1.048 236 V CA -0.544 61.779 62.300 0.039 0.000 0.842 236 V CB 0.412 32.170 31.823 -0.108 0.000 1.064 236 V HN 0.908 nan 8.190 nan 0.000 0.472 237 S N 5.415 121.256 115.700 0.235 0.000 2.399 237 S HA 0.460 4.930 4.470 -0.001 0.000 0.301 237 S C 0.150 174.908 174.600 0.264 0.000 1.093 237 S CA -0.528 57.801 58.200 0.215 0.000 1.077 237 S CB -0.103 63.210 63.200 0.188 0.000 0.980 237 S HN 0.694 nan 8.310 nan 0.000 0.494 238 F N 2.418 122.408 119.950 0.066 0.000 2.775 238 F HA 0.728 5.254 4.527 -0.001 0.000 0.313 238 F C 0.283 176.146 175.800 0.105 0.000 1.121 238 F CA -0.487 57.573 58.000 0.100 0.000 1.206 238 F CB 0.078 39.141 39.000 0.104 0.000 1.052 238 F HN 0.559 nan 8.300 nan 0.000 0.524 239 G N 0.425 109.072 108.800 -0.255 0.000 2.660 239 G HA2 0.418 4.378 3.960 -0.001 0.000 0.290 239 G HA3 0.418 4.378 3.960 -0.001 0.000 0.290 239 G C -1.450 173.344 174.900 -0.177 0.000 1.432 239 G CA -1.173 43.797 45.100 -0.218 0.000 0.807 239 G HN 0.192 nan 8.290 nan 0.000 0.485 240 N N 0.100 118.713 118.700 -0.146 0.000 2.571 240 N HA 0.195 4.935 4.740 -0.001 0.000 0.298 240 N C 1.147 176.575 175.510 -0.137 0.000 1.671 240 N CA -0.322 52.583 53.050 -0.242 0.000 0.900 240 N CB 1.676 39.849 38.487 -0.524 0.000 1.365 240 N HN 0.263 nan 8.380 nan 0.000 0.493 241 S N 0.211 115.775 115.700 -0.226 0.000 2.370 241 S HA -0.188 4.281 4.470 -0.001 0.000 0.226 241 S C 1.983 176.490 174.600 -0.155 0.000 1.033 241 S CA 1.737 59.690 58.200 -0.413 0.000 1.011 241 S CB -0.147 62.668 63.200 -0.643 0.000 0.852 241 S HN 0.630 nan 8.310 nan 0.000 0.457 242 S N 0.033 115.651 115.700 -0.136 0.000 2.556 242 S HA 0.535 5.004 4.470 -0.001 0.000 0.216 242 S C 0.668 175.226 174.600 -0.069 0.000 0.970 242 S CA 0.184 58.334 58.200 -0.083 0.000 0.912 242 S CB 0.368 63.502 63.200 -0.111 0.000 0.790 242 S HN 0.748 nan 8.310 nan 0.000 0.504 243 G N 0.192 108.938 108.800 -0.091 0.000 2.348 243 G HA2 0.433 4.392 3.960 -0.001 0.000 0.606 243 G HA3 0.433 4.392 3.960 -0.001 0.000 0.606 243 G C -0.424 174.381 174.900 -0.159 0.000 1.466 243 G CA -0.634 44.401 45.100 -0.110 0.000 0.950 243 G HN 0.858 nan 8.290 nan 0.000 0.657 244 A N -0.396 122.317 122.820 -0.179 0.000 2.406 244 A HA 0.733 5.053 4.320 -0.001 0.000 0.243 244 A C 1.014 178.480 177.584 -0.197 0.000 1.082 244 A CA 0.440 52.363 52.037 -0.190 0.000 0.786 244 A CB 1.034 19.936 19.000 -0.163 0.000 1.029 244 A HN 2.374 nan 8.150 nan 0.000 0.495 245 V N 2.055 121.818 119.914 -0.251 0.000 2.348 245 V HA 0.641 4.761 4.120 -0.001 0.000 0.270 245 V C 0.102 175.974 176.094 -0.370 0.000 1.037 245 V CA 0.624 62.696 62.300 -0.381 0.000 0.872 245 V CB 0.157 31.601 31.823 -0.632 0.000 1.002 245 V HN 1.288 nan 8.190 nan 0.000 0.464 246 T N 1.959 116.334 114.554 -0.297 0.000 2.907 246 T HA 0.752 5.101 4.350 -0.001 0.000 0.290 246 T C 0.808 175.387 174.700 -0.201 0.000 1.066 246 T CA -0.172 61.794 62.100 -0.222 0.000 1.012 246 T CB 1.390 70.171 68.868 -0.146 0.000 1.184 246 T HN 2.208 nan 8.240 nan 0.000 0.522 247 G N -0.128 108.585 108.800 -0.144 0.000 2.176 247 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.252 247 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.252 247 G C 0.129 174.974 174.900 -0.092 0.000 1.024 247 G CA 0.126 45.166 45.100 -0.099 0.000 0.755 247 G HN 1.789 nan 8.290 nan 0.000 0.507 248 V N -0.893 118.944 119.914 -0.128 0.000 2.607 248 V HA 0.714 4.833 4.120 -0.001 0.000 0.289 248 V C 0.306 176.397 176.094 -0.006 0.000 1.053 248 V CA -0.408 61.854 62.300 -0.062 0.000 0.996 248 V CB 1.649 33.398 31.823 -0.122 0.000 0.995 248 V HN 0.483 nan 8.190 nan 0.000 0.476 249 N N 4.256 122.982 118.700 0.043 0.000 2.425 249 N HA 0.379 5.118 4.740 -0.001 0.000 0.268 249 N C 0.818 176.364 175.510 0.061 0.000 0.991 249 N CA -0.781 52.291 53.050 0.037 0.000 0.931 249 N CB 1.307 39.816 38.487 0.036 0.000 1.130 249 N HN 0.838 nan 8.380 nan 0.000 0.493 250 L N 2.820 124.068 121.223 0.042 0.000 2.261 250 L HA -0.087 4.253 4.340 -0.001 0.000 0.216 250 L C 2.312 179.205 176.870 0.039 0.000 1.114 250 L CA 1.169 56.038 54.840 0.048 0.000 0.777 250 L CB -0.651 41.421 42.059 0.022 0.000 0.910 250 L HN 0.802 nan 8.230 nan 0.000 0.440 251 G N 0.509 109.326 108.800 0.028 0.000 2.469 251 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.220 251 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.220 251 G C 1.620 176.533 174.900 0.022 0.000 1.136 251 G CA 0.711 45.821 45.100 0.017 0.000 0.759 251 G HN 0.384 nan 8.290 nan 0.000 0.562 252 I N 0.339 120.936 120.570 0.046 0.000 2.315 252 I HA -0.157 4.013 4.170 -0.001 0.000 0.251 252 I C 2.466 178.592 176.117 0.015 0.000 1.125 252 I CA 0.848 62.173 61.300 0.043 0.000 1.392 252 I CB 0.054 38.110 38.000 0.093 0.000 1.065 252 I HN 0.171 nan 8.210 nan 0.000 0.424 253 L N 0.007 121.248 121.223 0.029 0.000 2.201 253 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 253 L C 2.181 179.034 176.870 -0.027 0.000 1.105 253 L CA 1.505 56.344 54.840 -0.002 0.000 0.775 253 L CB -0.909 41.157 42.059 0.013 0.000 0.913 253 L HN 0.428 nan 8.230 nan 0.000 0.440 254 N N -0.138 118.550 118.700 -0.021 0.000 2.132 254 N HA -0.189 4.551 4.740 -0.001 0.000 0.187 254 N C 1.910 177.406 175.510 -0.023 0.000 1.038 254 N CA 0.802 53.836 53.050 -0.028 0.000 0.846 254 N CB 0.094 38.568 38.487 -0.021 0.000 1.012 254 N HN 0.322 nan 8.380 nan 0.000 0.429 255 Q N 0.308 120.098 119.800 -0.017 0.000 2.112 255 Q HA -0.144 4.195 4.340 -0.001 0.000 0.206 255 Q C 1.347 177.331 176.000 -0.026 0.000 0.987 255 Q CA 1.415 57.207 55.803 -0.018 0.000 0.858 255 Q CB 0.032 28.762 28.738 -0.013 0.000 0.905 255 Q HN 0.111 nan 8.270 nan 0.000 0.420 256 K N -0.743 119.635 120.400 -0.038 0.000 2.555 256 K HA 0.036 4.356 4.320 -0.001 0.000 0.193 256 K C 0.413 176.989 176.600 -0.040 0.000 1.032 256 K CA 0.740 56.996 56.287 -0.052 0.000 1.004 256 K CB 0.267 32.714 32.500 -0.088 0.000 0.804 256 K HN 0.396 nan 8.250 nan 0.000 0.496 257 G N -0.835 107.947 108.800 -0.029 0.000 2.157 257 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.118 257 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.118 257 G C -0.180 174.711 174.900 -0.015 0.000 1.032 257 G CA -0.268 44.821 45.100 -0.018 0.000 0.697 257 G HN 0.012 nan 8.290 nan 0.000 0.495 258 S N -0.982 114.698 115.700 -0.033 0.000 3.711 258 S HA -0.181 4.288 4.470 -0.001 0.000 0.374 258 S C 0.827 175.386 174.600 -0.068 0.000 0.969 258 S CA 1.162 59.324 58.200 -0.064 0.000 1.198 258 S CB -1.387 61.780 63.200 -0.054 0.000 0.903 258 S HN 0.957 nan 8.310 nan 0.000 0.493 259 L N 0.375 121.574 121.223 -0.040 0.000 2.466 259 L HA 0.497 4.836 4.340 -0.001 0.000 0.257 259 L C 0.446 177.324 176.870 0.014 0.000 1.189 259 L CA -0.462 54.397 54.840 0.032 0.000 0.813 259 L CB 0.292 42.351 42.059 0.001 0.000 1.118 259 L HN 0.243 nan 8.230 nan 0.000 0.471 260 Y N 0.343 120.640 120.300 -0.006 0.000 2.420 260 Y HA 0.613 5.162 4.550 -0.000 0.000 0.334 260 Y C 0.020 175.933 175.900 0.022 0.000 1.094 260 Y CA -0.665 57.444 58.100 0.015 0.000 1.126 260 Y CB 1.991 40.461 38.460 0.017 0.000 1.217 260 Y HN 0.171 nan 8.280 nan 0.000 0.462 261 V N 1.738 121.786 119.914 0.223 0.000 2.841 261 V HA 0.780 4.899 4.120 -0.001 0.000 0.310 261 V C -1.136 175.062 176.094 0.173 0.000 1.090 261 V CA -0.204 62.209 62.300 0.189 0.000 0.930 261 V CB 2.336 34.309 31.823 0.250 0.000 1.014 261 V HN 0.861 nan 8.190 nan 0.000 0.425 262 T N 5.290 119.939 114.554 0.158 0.000 2.916 262 T HA 0.583 4.933 4.350 -0.001 0.000 0.305 262 T C -1.400 173.399 174.700 0.165 0.000 1.119 262 T CA -0.636 61.556 62.100 0.152 0.000 1.008 262 T CB 1.557 70.520 68.868 0.158 0.000 1.129 262 T HN 0.746 nan 8.240 nan 0.000 0.480 263 R N 4.253 124.846 120.500 0.155 0.000 2.443 263 R HA 0.420 4.759 4.340 -0.001 0.000 0.287 263 R C -2.551 173.865 176.300 0.193 0.000 1.425 263 R CA -1.836 54.362 56.100 0.164 0.000 1.300 263 R CB 0.666 31.025 30.300 0.099 0.000 1.129 263 R HN 0.606 nan 8.270 nan 0.000 0.577 264 P HA 0.395 nan 4.420 nan 0.000 0.281 264 P C -0.871 176.620 177.300 0.318 0.000 1.264 264 P CA -0.280 63.011 63.100 0.318 0.000 0.824 264 P CB 1.521 33.477 31.700 0.426 0.000 1.092 265 S N -0.302 115.550 115.700 0.254 0.000 2.618 265 S HA 0.278 4.747 4.470 -0.001 0.000 0.277 265 S C 0.970 175.649 174.600 0.131 0.000 1.138 265 S CA -0.917 57.428 58.200 0.243 0.000 0.844 265 S CB 1.157 64.463 63.200 0.175 0.000 1.127 265 S HN 0.347 nan 8.310 nan 0.000 0.474 266 L N 0.834 122.172 121.223 0.191 0.000 2.042 266 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 266 L C 2.464 179.361 176.870 0.045 0.000 1.076 266 L CA 1.873 56.787 54.840 0.123 0.000 0.749 266 L CB -0.603 41.579 42.059 0.205 0.000 0.893 266 L HN 0.826 nan 8.230 nan 0.000 0.432 267 Q N -0.667 119.175 119.800 0.070 0.000 2.170 267 Q HA -0.133 4.207 4.340 -0.001 0.000 0.203 267 Q C 2.021 178.014 176.000 -0.012 0.000 0.976 267 Q CA 1.475 57.301 55.803 0.039 0.000 0.858 267 Q CB -0.653 28.110 28.738 0.043 0.000 0.907 267 Q HN 0.530 nan 8.270 nan 0.000 0.433 268 G N -1.651 107.132 108.800 -0.028 0.000 2.534 268 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 268 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 268 G C 0.598 175.310 174.900 -0.314 0.000 1.128 268 G CA 0.465 45.484 45.100 -0.136 0.000 0.784 268 G HN 0.319 nan 8.290 nan 0.000 0.542 269 Y N -0.822 119.306 120.300 -0.286 0.000 2.638 269 Y HA 0.388 4.938 4.550 -0.001 0.000 0.275 269 Y C 0.733 176.551 175.900 -0.136 0.000 1.122 269 Y CA -0.505 57.420 58.100 -0.292 0.000 1.266 269 Y CB 0.961 39.029 38.460 -0.654 0.000 1.317 269 Y HN -0.047 nan 8.280 nan 0.000 0.501 270 I N 1.951 122.551 120.570 0.051 0.000 2.361 270 I HA 0.168 4.338 4.170 -0.001 0.000 0.282 270 I C 0.997 177.139 176.117 0.042 0.000 1.075 270 I CA 0.116 61.456 61.300 0.067 0.000 1.205 270 I CB 0.057 38.106 38.000 0.080 0.000 1.406 270 I HN 0.226 nan 8.210 nan 0.000 0.481 271 T N 0.026 114.594 114.554 0.023 0.000 2.999 271 T HA 0.107 4.457 4.350 -0.001 0.000 0.247 271 T C 0.884 175.596 174.700 0.020 0.000 1.012 271 T CA 0.291 62.398 62.100 0.012 0.000 1.048 271 T CB 0.365 69.222 68.868 -0.019 0.000 1.020 271 T HN 0.457 nan 8.240 nan 0.000 0.478 272 T N -0.638 113.928 114.554 0.021 0.000 2.938 272 T HA 0.595 4.944 4.350 -0.001 0.000 0.285 272 T C 0.922 175.639 174.700 0.028 0.000 1.028 272 T CA -0.787 61.324 62.100 0.018 0.000 1.005 272 T CB 2.475 71.348 68.868 0.008 0.000 1.157 272 T HN 0.099 nan 8.240 nan 0.000 0.550 273 R N 0.412 120.920 120.500 0.013 0.000 2.092 273 R HA -0.031 4.309 4.340 -0.001 0.000 0.231 273 R C 1.838 178.146 176.300 0.015 0.000 1.119 273 R CA 1.711 57.816 56.100 0.008 0.000 0.970 273 R CB -0.775 29.497 30.300 -0.046 0.000 0.864 273 R HN 0.764 nan 8.270 nan 0.000 0.440 274 E N 0.582 120.788 120.200 0.009 0.000 2.110 274 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 274 E C 1.781 178.399 176.600 0.030 0.000 0.988 274 E CA 1.780 58.189 56.400 0.016 0.000 0.804 274 E CB -0.101 29.607 29.700 0.012 0.000 0.745 274 E HN 0.534 nan 8.360 nan 0.000 0.458 275 E N -0.002 120.220 120.200 0.038 0.000 2.072 275 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 275 E C 1.972 178.601 176.600 0.049 0.000 0.982 275 E CA 0.621 57.056 56.400 0.057 0.000 0.803 275 E CB -0.126 29.612 29.700 0.064 0.000 0.755 275 E HN 0.099 nan 8.360 nan 0.000 0.453 276 L N 1.075 122.329 121.223 0.052 0.000 2.042 276 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 276 L C 2.163 179.053 176.870 0.034 0.000 1.076 276 L CA 1.916 56.791 54.840 0.059 0.000 0.749 276 L CB -0.720 41.409 42.059 0.117 0.000 0.893 276 L HN 0.028 nan 8.230 nan 0.000 0.432 277 T N -0.217 114.360 114.554 0.039 0.000 2.674 277 T HA -0.163 4.187 4.350 -0.001 0.000 0.265 277 T C 1.974 176.663 174.700 -0.019 0.000 1.039 277 T CA 1.852 63.969 62.100 0.028 0.000 1.150 277 T CB -0.461 68.430 68.868 0.038 0.000 0.864 277 T HN 0.655 nan 8.240 nan 0.000 0.427 278 E N 1.203 121.393 120.200 -0.016 0.000 2.085 278 E HA 0.005 4.354 4.350 -0.001 0.000 0.194 278 E C 2.333 178.830 176.600 -0.171 0.000 0.994 278 E CA 1.629 58.008 56.400 -0.034 0.000 0.801 278 E CB -1.145 28.572 29.700 0.030 0.000 0.743 278 E HN 0.611 nan 8.360 nan 0.000 0.453 279 A N 0.499 123.164 122.820 -0.258 0.000 1.930 279 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 279 A C 2.699 179.996 177.584 -0.478 0.000 1.175 279 A CA 2.041 53.701 52.037 -0.629 0.000 0.627 279 A CB -0.402 18.345 19.000 -0.421 0.000 0.815 279 A HN 0.414 nan 8.150 nan 0.000 0.443 280 S N 0.588 116.086 115.700 -0.336 0.000 2.383 280 S HA -0.142 4.328 4.470 -0.001 0.000 0.227 280 S C 1.897 176.179 174.600 -0.531 0.000 1.026 280 S CA 1.250 59.122 58.200 -0.546 0.000 0.981 280 S CB -0.430 62.519 63.200 -0.419 0.000 0.818 280 S HN 0.653 nan 8.310 nan 0.000 0.472 281 N N 1.417 119.990 118.700 -0.213 0.000 2.104 281 N HA -0.088 4.652 4.740 -0.001 0.000 0.190 281 N C 1.699 177.180 175.510 -0.048 0.000 1.024 281 N CA 1.019 54.042 53.050 -0.044 0.000 0.853 281 N CB -0.394 38.094 38.487 0.001 0.000 1.008 281 N HN 0.393 nan 8.380 nan 0.000 0.424 282 E N 0.931 121.060 120.200 -0.118 0.000 2.007 282 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 282 E C 2.112 178.658 176.600 -0.090 0.000 0.999 282 E CA 0.461 56.826 56.400 -0.058 0.000 0.811 282 E CB -0.800 28.878 29.700 -0.036 0.000 0.762 282 E HN 0.196 nan 8.360 nan 0.000 0.450 283 L N 0.800 121.953 121.223 -0.116 0.000 1.997 283 L HA -0.207 4.133 4.340 -0.001 0.000 0.216 283 L C 2.333 179.226 176.870 0.039 0.000 1.074 283 L CA 1.765 56.549 54.840 -0.093 0.000 0.763 283 L CB -0.752 41.276 42.059 -0.051 0.000 0.890 283 L HN -0.026 nan 8.230 nan 0.000 0.434 284 F N 0.056 120.011 119.950 0.007 0.000 2.171 284 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 284 F C 2.948 178.721 175.800 -0.044 0.000 1.090 284 F CA 1.142 59.143 58.000 0.003 0.000 1.293 284 F CB -1.753 37.264 39.000 0.028 0.000 1.013 284 F HN 0.417 nan 8.300 nan 0.000 0.486 285 S N -0.428 115.354 115.700 0.136 0.000 2.428 285 S HA -0.098 4.371 4.470 -0.001 0.000 0.230 285 S C 1.930 176.509 174.600 -0.036 0.000 1.014 285 S CA 0.663 58.887 58.200 0.041 0.000 0.957 285 S CB -0.576 62.639 63.200 0.025 0.000 0.784 285 S HN 0.162 nan 8.310 nan 0.000 0.499 286 L N 1.198 122.356 121.223 -0.109 0.000 2.179 286 L HA 0.354 4.693 4.340 -0.001 0.000 0.208 286 L C 2.238 179.026 176.870 -0.137 0.000 1.096 286 L CA 0.951 55.667 54.840 -0.206 0.000 0.779 286 L CB -0.913 40.865 42.059 -0.468 0.000 0.922 286 L HN 0.372 nan 8.230 nan 0.000 0.443 287 I N -1.057 119.475 120.570 -0.064 0.000 2.277 287 I HA -0.189 3.981 4.170 -0.001 0.000 0.243 287 I C 2.518 178.618 176.117 -0.030 0.000 1.094 287 I CA 0.950 62.235 61.300 -0.026 0.000 1.393 287 I CB -0.382 37.644 38.000 0.043 0.000 1.078 287 I HN 0.150 nan 8.210 nan 0.000 0.417 288 A N 0.651 123.458 122.820 -0.022 0.000 1.940 288 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 288 A C 2.362 179.922 177.584 -0.039 0.000 1.176 288 A CA 2.161 54.175 52.037 -0.037 0.000 0.631 288 A CB -0.778 18.202 19.000 -0.033 0.000 0.814 288 A HN 0.514 nan 8.150 nan 0.000 0.446 289 S N -1.698 113.977 115.700 -0.042 0.000 2.603 289 S HA 0.357 4.827 4.470 -0.001 0.000 0.220 289 S C 1.416 175.988 174.600 -0.047 0.000 0.967 289 S CA 1.066 59.241 58.200 -0.043 0.000 0.920 289 S CB -0.483 62.690 63.200 -0.046 0.000 0.773 289 S HN 1.953 nan 8.310 nan 0.000 0.529 290 G N 0.426 109.197 108.800 -0.050 0.000 2.168 290 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.263 290 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.263 290 G C 0.705 175.571 174.900 -0.056 0.000 0.977 290 G CA 0.340 45.412 45.100 -0.046 0.000 0.659 290 G HN 0.651 nan 8.290 nan 0.000 0.533 291 V N -0.088 119.778 119.914 -0.080 0.000 2.515 291 V HA 0.175 4.294 4.120 -0.001 0.000 0.250 291 V C 1.463 177.491 176.094 -0.108 0.000 1.058 291 V CA 1.799 64.039 62.300 -0.099 0.000 1.064 291 V CB -0.086 31.652 31.823 -0.141 0.000 0.675 291 V HN 0.498 nan 8.190 nan 0.000 0.461 292 I N 1.074 121.575 120.570 -0.115 0.000 2.410 292 I HA 0.358 4.528 4.170 -0.001 0.000 0.286 292 I C -0.536 175.556 176.117 -0.043 0.000 1.009 292 I CA -0.648 60.599 61.300 -0.089 0.000 1.111 292 I CB 1.669 39.586 38.000 -0.137 0.000 1.262 292 I HN -0.035 nan 8.210 nan 0.000 0.443 293 K N 6.061 126.448 120.400 -0.022 0.000 2.183 293 K HA 0.380 4.699 4.320 -0.001 0.000 0.274 293 K C 0.220 176.826 176.600 0.010 0.000 1.009 293 K CA -0.396 55.886 56.287 -0.008 0.000 0.888 293 K CB 2.164 34.659 32.500 -0.008 0.000 1.078 293 K HN 0.528 nan 8.250 nan 0.000 0.459 294 V N -1.452 118.473 119.914 0.018 0.000 2.925 294 V HA 0.205 4.325 4.120 -0.001 0.000 0.361 294 V C -0.295 175.819 176.094 0.033 0.000 1.361 294 V CA -0.833 61.490 62.300 0.038 0.000 1.184 294 V CB 0.180 32.041 31.823 0.064 0.000 1.245 294 V HN 0.408 nan 8.190 nan 0.000 0.575 295 D N 1.383 121.794 120.400 0.018 0.000 2.382 295 D HA 0.390 5.029 4.640 -0.001 0.000 0.245 295 D C -0.058 176.251 176.300 0.016 0.000 1.120 295 D CA 0.247 54.254 54.000 0.012 0.000 0.890 295 D CB 2.715 43.515 40.800 0.001 0.000 1.201 295 D HN 0.252 nan 8.370 nan 0.000 0.433 296 V N 1.545 121.466 119.914 0.013 0.000 2.427 296 V HA 0.402 4.521 4.120 -0.001 0.000 0.286 296 V C 0.560 176.647 176.094 -0.011 0.000 1.034 296 V CA -1.010 61.295 62.300 0.009 0.000 0.893 296 V CB 1.450 33.282 31.823 0.015 0.000 0.982 296 V HN 0.711 nan 8.190 nan 0.000 0.452 297 A N 3.197 126.009 122.820 -0.013 0.000 2.565 297 A HA 0.105 4.425 4.320 -0.001 0.000 0.237 297 A C 1.248 178.796 177.584 -0.061 0.000 1.053 297 A CA 0.081 52.101 52.037 -0.028 0.000 0.755 297 A CB -0.049 18.938 19.000 -0.022 0.000 0.980 297 A HN 0.972 nan 8.150 nan 0.000 0.506 298 E N 1.589 121.752 120.200 -0.063 0.000 2.153 298 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 298 E C 2.542 179.053 176.600 -0.147 0.000 0.988 298 E CA 2.120 58.468 56.400 -0.088 0.000 0.811 298 E CB -0.179 29.483 29.700 -0.063 0.000 0.746 298 E HN 0.889 nan 8.360 nan 0.000 0.466 299 Q N 0.101 119.821 119.800 -0.134 0.000 2.437 299 Q HA -0.051 4.288 4.340 -0.001 0.000 0.210 299 Q C 1.480 177.277 176.000 -0.338 0.000 0.972 299 Q CA 1.474 57.171 55.803 -0.178 0.000 0.903 299 Q CB -0.524 28.163 28.738 -0.085 0.000 0.967 299 Q HN 0.408 nan 8.270 nan 0.000 0.486 300 Q N -0.504 119.118 119.800 -0.296 0.000 2.204 300 Q HA 0.181 4.521 4.340 -0.001 0.000 0.209 300 Q C -0.630 175.096 176.000 -0.457 0.000 0.861 300 Q CA -0.137 55.461 55.803 -0.341 0.000 0.971 300 Q CB 0.542 29.258 28.738 -0.037 0.000 1.095 300 Q HN 0.437 nan 8.270 nan 0.000 0.486 301 K N 0.628 120.695 120.400 -0.556 0.000 2.274 301 K HA 0.418 4.738 4.320 -0.001 0.000 0.262 301 K C -1.398 174.919 176.600 -0.472 0.000 0.961 301 K CA -0.424 55.671 56.287 -0.319 0.000 0.833 301 K CB 1.276 33.684 32.500 -0.152 0.000 1.102 301 K HN -0.064 nan 8.250 nan 0.000 0.436 302 Y N 1.532 121.817 120.300 -0.025 0.000 2.499 302 Y HA 0.327 4.877 4.550 -0.001 0.000 0.347 302 Y C -2.329 173.547 175.900 -0.040 0.000 0.987 302 Y CA -2.928 55.155 58.100 -0.029 0.000 1.044 302 Y CB 1.237 39.676 38.460 -0.035 0.000 1.245 302 Y HN 0.465 nan 8.280 nan 0.000 0.461 303 P HA -0.029 nan 4.420 nan 0.000 0.269 303 P C 0.761 178.082 177.300 0.036 0.000 1.209 303 P CA -0.215 62.919 63.100 0.057 0.000 0.776 303 P CB 0.851 32.579 31.700 0.047 0.000 0.876 304 L N 4.292 125.518 121.223 0.004 0.000 2.051 304 L HA -0.259 4.081 4.340 -0.001 0.000 0.214 304 L C 1.832 178.688 176.870 -0.024 0.000 1.076 304 L CA 2.273 57.094 54.840 -0.032 0.000 0.758 304 L CB -1.351 40.703 42.059 -0.008 0.000 0.890 304 L HN 0.310 nan 8.230 nan 0.000 0.433 305 K N -1.455 118.948 120.400 0.005 0.000 2.442 305 K HA -0.078 4.241 4.320 -0.001 0.000 0.198 305 K C 0.791 177.387 176.600 -0.007 0.000 1.044 305 K CA 1.524 57.816 56.287 0.007 0.000 0.948 305 K CB -0.600 31.912 32.500 0.019 0.000 0.762 305 K HN 0.327 nan 8.250 nan 0.000 0.472 306 D N 0.581 120.977 120.400 -0.007 0.000 2.491 306 D HA 0.221 4.860 4.640 -0.001 0.000 0.228 306 D C 1.082 177.320 176.300 -0.103 0.000 1.183 306 D CA 0.290 54.278 54.000 -0.021 0.000 0.827 306 D CB 0.599 41.426 40.800 0.045 0.000 0.989 306 D HN 0.325 nan 8.370 nan 0.000 0.494 307 A N 0.607 123.355 122.820 -0.121 0.000 1.948 307 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 307 A C 2.086 179.531 177.584 -0.231 0.000 1.177 307 A CA 1.595 53.518 52.037 -0.191 0.000 0.636 307 A CB -0.464 18.460 19.000 -0.127 0.000 0.815 307 A HN 0.326 nan 8.150 nan 0.000 0.449 308 Q N -0.658 119.035 119.800 -0.179 0.000 2.061 308 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 308 Q C 2.385 178.306 176.000 -0.132 0.000 0.984 308 Q CA 2.226 57.932 55.803 -0.162 0.000 0.846 308 Q CB -0.150 28.529 28.738 -0.098 0.000 0.902 308 Q HN 0.545 nan 8.270 nan 0.000 0.421 309 R N -0.404 120.011 120.500 -0.142 0.000 2.092 309 R HA -0.017 4.322 4.340 -0.001 0.000 0.231 309 R C 2.214 178.327 176.300 -0.311 0.000 1.119 309 R CA 1.315 57.330 56.100 -0.142 0.000 0.970 309 R CB -1.253 29.009 30.300 -0.062 0.000 0.864 309 R HN 0.585 nan 8.270 nan 0.000 0.440 310 A N -0.199 122.269 122.820 -0.586 0.000 1.908 310 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 310 A C 2.111 179.542 177.584 -0.256 0.000 1.181 310 A CA 2.072 53.602 52.037 -0.844 0.000 0.627 310 A CB -0.869 17.665 19.000 -0.778 0.000 0.818 310 A HN 0.682 nan 8.150 nan 0.000 0.445 311 H N -0.105 118.796 119.070 -0.282 0.000 2.326 311 H HA -0.024 4.531 4.556 -0.001 0.000 0.301 311 H C 2.100 177.324 175.328 -0.173 0.000 1.081 311 H CA 1.600 57.520 56.048 -0.214 0.000 1.334 311 H CB -0.278 29.375 29.762 -0.181 0.000 1.385 311 H HN 0.678 nan 8.280 nan 0.000 0.504 312 E N 0.070 120.264 120.200 -0.011 0.000 2.085 312 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 312 E C 2.183 178.772 176.600 -0.018 0.000 0.994 312 E CA 1.304 57.692 56.400 -0.019 0.000 0.801 312 E CB -0.140 29.550 29.700 -0.015 0.000 0.743 312 E HN 0.427 nan 8.360 nan 0.000 0.453 313 I N 0.729 121.283 120.570 -0.026 0.000 2.202 313 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 313 I C 2.519 178.649 176.117 0.023 0.000 1.091 313 I CA 0.528 61.841 61.300 0.021 0.000 1.368 313 I CB -0.171 37.875 38.000 0.077 0.000 1.058 313 I HN 0.111 nan 8.210 nan 0.000 0.410 314 L N 1.018 122.223 121.223 -0.030 0.000 2.012 314 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 314 L C 2.337 179.215 176.870 0.015 0.000 1.073 314 L CA 1.989 56.812 54.840 -0.028 0.000 0.748 314 L CB -0.626 41.323 42.059 -0.183 0.000 0.891 314 L HN 0.200 nan 8.230 nan 0.000 0.431 315 E N -0.801 119.361 120.200 -0.063 0.000 2.204 315 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 315 E C 2.021 178.672 176.600 0.084 0.000 0.989 315 E CA 1.075 57.484 56.400 0.016 0.000 0.824 315 E CB -0.148 29.517 29.700 -0.058 0.000 0.756 315 E HN 0.732 nan 8.360 nan 0.000 0.477 316 S N 0.238 115.972 115.700 0.057 0.000 2.607 316 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 316 S C 0.811 175.458 174.600 0.078 0.000 0.969 316 S CA 0.172 58.408 58.200 0.060 0.000 0.927 316 S CB -0.096 63.131 63.200 0.046 0.000 0.772 316 S HN 0.233 nan 8.310 nan 0.000 0.533 317 R N -0.947 119.615 120.500 0.104 0.000 3.963 317 R HA -0.159 4.180 4.340 -0.001 0.000 0.394 317 R C 0.691 177.047 176.300 0.093 0.000 1.131 317 R CA 0.670 56.836 56.100 0.110 0.000 1.059 317 R CB -2.414 27.945 30.300 0.099 0.000 1.614 317 R HN 0.555 nan 8.270 nan 0.000 0.546 318 A N 0.956 123.827 122.820 0.085 0.000 2.411 318 A HA 0.197 4.517 4.320 -0.001 0.000 0.251 318 A C 0.851 178.484 177.584 0.082 0.000 1.317 318 A CA 0.777 52.859 52.037 0.076 0.000 0.904 318 A CB -0.044 18.997 19.000 0.068 0.000 0.993 318 A HN 0.408 nan 8.150 nan 0.000 0.504 319 T N -3.311 111.299 114.554 0.093 0.000 2.940 319 T HA 0.721 5.070 4.350 -0.001 0.000 0.288 319 T C -0.691 174.059 174.700 0.084 0.000 1.045 319 T CA -0.736 61.420 62.100 0.094 0.000 1.018 319 T CB 1.548 70.486 68.868 0.116 0.000 1.151 319 T HN 0.243 nan 8.240 nan 0.000 0.529 320 Q N -0.218 119.627 119.800 0.075 0.000 2.315 320 Q HA 0.555 4.894 4.340 -0.001 0.000 0.273 320 Q C 0.206 176.245 176.000 0.066 0.000 1.053 320 Q CA -0.550 55.292 55.803 0.065 0.000 0.817 320 Q CB 2.154 30.920 28.738 0.046 0.000 1.326 320 Q HN 1.425 nan 8.270 nan 0.000 0.423 321 G N 1.416 110.259 108.800 0.071 0.000 2.645 321 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.246 321 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.246 321 G C -0.426 174.528 174.900 0.090 0.000 1.322 321 G CA -0.316 44.828 45.100 0.074 0.000 0.898 321 G HN 0.554 nan 8.290 nan 0.000 0.573 322 S N -0.409 115.344 115.700 0.088 0.000 2.617 322 S HA 0.703 5.173 4.470 -0.001 0.000 0.269 322 S C 0.406 175.064 174.600 0.097 0.000 1.292 322 S CA 0.217 58.477 58.200 0.099 0.000 1.010 322 S CB 1.548 64.808 63.200 0.100 0.000 0.944 322 S HN 0.955 nan 8.310 nan 0.000 0.536 323 S N 0.770 116.541 115.700 0.118 0.000 2.648 323 S HA 0.770 5.240 4.470 -0.001 0.000 0.305 323 S C -0.906 173.773 174.600 0.130 0.000 1.094 323 S CA -0.729 57.563 58.200 0.154 0.000 0.983 323 S CB 0.818 64.165 63.200 0.246 0.000 1.101 323 S HN 0.509 nan 8.310 nan 0.000 0.514 324 L N 1.301 122.610 121.223 0.143 0.000 2.424 324 L HA 0.587 4.926 4.340 -0.001 0.000 0.258 324 L C -1.518 175.420 176.870 0.112 0.000 0.995 324 L CA -0.685 54.210 54.840 0.091 0.000 0.821 324 L CB 1.682 43.773 42.059 0.053 0.000 1.383 324 L HN 0.391 nan 8.230 nan 0.000 0.410 325 L N 3.243 124.474 121.223 0.013 0.000 2.322 325 L HA 0.532 4.872 4.340 -0.001 0.000 0.281 325 L C -0.915 175.944 176.870 -0.018 0.000 1.014 325 L CA -0.723 54.101 54.840 -0.027 0.000 0.815 325 L CB 1.993 43.923 42.059 -0.214 0.000 1.247 325 L HN 0.322 nan 8.230 nan 0.000 0.421 326 I N 4.062 124.634 120.570 0.004 0.000 2.355 326 I HA 0.397 4.567 4.170 -0.001 0.000 0.288 326 I C -2.080 174.038 176.117 0.002 0.000 0.999 326 I CA -2.392 58.910 61.300 0.003 0.000 1.163 326 I CB 1.062 39.068 38.000 0.009 0.000 1.316 326 I HN 0.240 nan 8.210 nan 0.000 0.454 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.106 63.100 0.010 0.000 0.800 327 P CB 0.000 31.706 31.700 0.009 0.000 0.726