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 3q12_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMLIIETLPL LRQQIRRWRQ EGKRIALVPT MGNLHEGHMT LVDEAKTRAD DATA SEQUENCE VVVVTIFVNP LQFERPDDLA HYPRTLQEDC EKLTRHGADL VFAPAAADIY DATA SEQUENCE PAGLEKQTYV DVPALSTILE GASRPGHFRG VSTIVSKLFN LIQPDVACFG DATA SEQUENCE EKDYQQLALI RKMVADMGYD INIVGVPTVR AKDGLALSSR NGYLTEEERQ DATA SEQUENCE IAPQLSKIMW ALAEKMALGE RQIDALLEEA AAQLLRVGFT PDELFIRDAE DATA SEQUENCE TLQPLTVDSQ QAVILMAAWL GKARLIDNQL VDLRH 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.627 177.584 0.072 0.000 1.274 0 A CA 0.000 52.068 52.037 0.052 0.000 0.836 0 A CB 0.000 19.025 19.000 0.042 0.000 0.831 1 M N 3.156 122.798 119.600 0.069 0.000 2.239 1 M HA 0.434 4.913 4.480 -0.002 0.000 0.348 1 M C -1.048 175.302 176.300 0.083 0.000 1.239 1 M CA 0.187 55.539 55.300 0.087 0.000 1.114 1 M CB 0.026 32.670 32.600 0.075 0.000 1.641 1 M HN 0.644 nan 8.290 nan 0.000 0.453 2 L N 5.995 127.280 121.223 0.104 0.000 2.343 2 L HA 0.530 4.869 4.340 -0.002 0.000 0.275 2 L C -0.656 176.259 176.870 0.076 0.000 1.056 2 L CA -0.642 54.243 54.840 0.075 0.000 0.804 2 L CB 1.485 43.578 42.059 0.058 0.000 1.203 2 L HN 0.686 nan 8.230 nan 0.000 0.440 3 I N 3.377 123.981 120.570 0.055 0.000 2.436 3 I HA 0.458 4.627 4.170 -0.002 0.000 0.289 3 I C -0.640 175.513 176.117 0.060 0.000 1.010 3 I CA -0.229 61.108 61.300 0.062 0.000 1.098 3 I CB 2.003 40.030 38.000 0.045 0.000 1.266 3 I HN 0.403 nan 8.210 nan 0.000 0.434 4 I N 5.431 126.063 120.570 0.102 0.000 2.582 4 I HA 0.291 4.460 4.170 -0.002 0.000 0.292 4 I C 0.064 176.288 176.117 0.179 0.000 1.066 4 I CA -0.305 61.071 61.300 0.126 0.000 1.053 4 I CB 2.490 40.566 38.000 0.127 0.000 1.241 4 I HN 0.597 nan 8.210 nan 0.000 0.421 5 E N 1.372 121.639 120.200 0.111 0.000 2.290 5 E HA 0.033 4.381 4.350 -0.002 0.000 0.199 5 E C 0.413 177.082 176.600 0.114 0.000 0.912 5 E CA 0.294 56.715 56.400 0.034 0.000 0.924 5 E CB 0.495 30.189 29.700 -0.010 0.000 0.901 5 E HN 0.725 nan 8.360 nan 0.000 0.487 6 T N -1.473 113.167 114.554 0.143 0.000 2.929 6 T HA 0.275 4.623 4.350 -0.002 0.000 0.284 6 T C 0.887 175.677 174.700 0.150 0.000 1.014 6 T CA -0.691 61.478 62.100 0.116 0.000 1.051 6 T CB 1.316 70.210 68.868 0.044 0.000 1.028 6 T HN -0.186 nan 8.240 nan 0.000 0.485 7 L N 2.503 123.789 121.223 0.105 0.000 2.046 7 L HA 0.148 4.487 4.340 -0.002 0.000 0.208 7 L C -0.621 176.223 176.870 -0.044 0.000 1.077 7 L CA 1.576 56.428 54.840 0.021 0.000 0.747 7 L CB -1.743 40.322 42.059 0.011 0.000 0.896 7 L HN 0.571 nan 8.230 nan 0.000 0.432 8 P HA -0.146 nan 4.420 nan 0.000 0.216 8 P C 2.087 179.352 177.300 -0.059 0.000 1.153 8 P CA 1.302 64.378 63.100 -0.042 0.000 0.848 8 P CB 0.042 31.726 31.700 -0.026 0.000 0.787 9 L N -1.604 119.592 121.223 -0.045 0.000 2.093 9 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 9 L C 2.370 179.173 176.870 -0.111 0.000 1.085 9 L CA 0.842 55.644 54.840 -0.063 0.000 0.755 9 L CB -0.997 41.043 42.059 -0.032 0.000 0.904 9 L HN 0.001 nan 8.230 nan 0.000 0.435 10 L N 0.126 121.272 121.223 -0.130 0.000 2.012 10 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 10 L C 2.713 179.444 176.870 -0.232 0.000 1.073 10 L CA 1.754 56.442 54.840 -0.252 0.000 0.748 10 L CB -0.494 41.257 42.059 -0.514 0.000 0.891 10 L HN 0.079 nan 8.230 nan 0.000 0.431 11 R N -0.934 119.458 120.500 -0.180 0.000 2.091 11 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 11 R C 2.288 178.510 176.300 -0.131 0.000 1.136 11 R CA 1.877 57.895 56.100 -0.137 0.000 0.959 11 R CB -0.417 29.825 30.300 -0.097 0.000 0.856 11 R HN 0.580 nan 8.270 nan 0.000 0.437 12 Q N 0.055 119.777 119.800 -0.131 0.000 2.096 12 Q HA -0.272 4.067 4.340 -0.002 0.000 0.204 12 Q C 2.177 178.055 176.000 -0.202 0.000 0.982 12 Q CA 1.708 57.430 55.803 -0.135 0.000 0.850 12 Q CB -0.074 28.593 28.738 -0.119 0.000 0.901 12 Q HN 0.210 nan 8.270 nan 0.000 0.422 13 Q N 0.507 120.137 119.800 -0.283 0.000 2.083 13 Q HA -0.119 4.219 4.340 -0.002 0.000 0.198 13 Q C 1.890 177.577 176.000 -0.522 0.000 0.969 13 Q CA 1.142 56.645 55.803 -0.500 0.000 0.838 13 Q CB -0.038 28.329 28.738 -0.617 0.000 0.900 13 Q HN 0.282 nan 8.270 nan 0.000 0.436 14 I N 0.538 120.940 120.570 -0.281 0.000 2.163 14 I HA -0.290 3.878 4.170 -0.002 0.000 0.243 14 I C 2.220 178.332 176.117 -0.008 0.000 1.085 14 I CA 1.614 62.881 61.300 -0.054 0.000 1.347 14 I CB -1.017 36.965 38.000 -0.030 0.000 1.044 14 I HN 0.312 nan 8.210 nan 0.000 0.408 15 R N 0.148 120.611 120.500 -0.062 0.000 2.091 15 R HA -0.195 4.143 4.340 -0.002 0.000 0.238 15 R C 2.416 178.703 176.300 -0.021 0.000 1.136 15 R CA 1.566 57.647 56.100 -0.031 0.000 0.959 15 R CB -0.413 29.859 30.300 -0.047 0.000 0.856 15 R HN 0.325 nan 8.270 nan 0.000 0.437 16 R N 0.107 120.553 120.500 -0.090 0.000 2.073 16 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 16 R C 1.751 178.092 176.300 0.069 0.000 1.134 16 R CA 1.541 57.599 56.100 -0.071 0.000 0.952 16 R CB -0.174 30.011 30.300 -0.190 0.000 0.850 16 R HN 0.252 nan 8.270 nan 0.000 0.433 17 W N 1.082 122.370 121.300 -0.019 0.000 2.363 17 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 17 W C 2.104 178.613 176.519 -0.017 0.000 1.212 17 W CA 0.631 57.966 57.345 -0.017 0.000 1.260 17 W CB -0.507 28.941 29.460 -0.020 0.000 1.131 17 W HN 0.131 nan 8.180 nan 0.000 0.530 18 R N 0.200 120.834 120.500 0.223 0.000 2.115 18 R HA -0.118 4.221 4.340 -0.002 0.000 0.230 18 R C 1.954 178.302 176.300 0.081 0.000 1.111 18 R CA 0.932 57.103 56.100 0.118 0.000 0.976 18 R CB -1.182 29.166 30.300 0.080 0.000 0.870 18 R HN 0.285 nan 8.270 nan 0.000 0.445 19 Q N 1.393 121.239 119.800 0.076 0.000 2.167 19 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 19 Q C 0.702 176.737 176.000 0.060 0.000 0.970 19 Q CA 1.405 57.239 55.803 0.051 0.000 0.855 19 Q CB 0.170 28.929 28.738 0.035 0.000 0.911 19 Q HN 0.445 nan 8.270 nan 0.000 0.438 20 E N -0.912 119.345 120.200 0.095 0.000 2.502 20 E HA 0.096 4.445 4.350 -0.002 0.000 0.194 20 E C 0.546 177.179 176.600 0.054 0.000 1.062 20 E CA 0.321 56.774 56.400 0.088 0.000 0.867 20 E CB 0.011 29.799 29.700 0.147 0.000 0.888 20 E HN 0.557 nan 8.360 nan 0.000 0.510 21 G N 2.475 111.303 108.800 0.047 0.000 2.221 21 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.265 21 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.265 21 G C -0.127 174.773 174.900 0.000 0.000 1.041 21 G CA 0.263 45.376 45.100 0.021 0.000 0.807 21 G HN 0.151 nan 8.290 nan 0.000 0.502 22 K N 0.087 120.488 120.400 0.002 0.000 2.205 22 K HA 0.389 4.708 4.320 -0.002 0.000 0.279 22 K C 0.930 177.486 176.600 -0.073 0.000 1.027 22 K CA -0.582 55.660 56.287 -0.073 0.000 0.932 22 K CB 0.942 33.333 32.500 -0.182 0.000 1.032 22 K HN 0.262 nan 8.250 nan 0.000 0.466 23 R N 2.532 122.976 120.500 -0.094 0.000 2.438 23 R HA 0.274 4.612 4.340 -0.002 0.000 0.287 23 R C -0.100 176.122 176.300 -0.130 0.000 1.077 23 R CA -0.115 55.934 56.100 -0.085 0.000 1.034 23 R CB 0.452 30.708 30.300 -0.072 0.000 0.993 23 R HN 0.459 nan 8.270 nan 0.000 0.459 24 I N 2.094 122.605 120.570 -0.098 0.000 2.378 24 I HA 0.360 4.529 4.170 -0.002 0.000 0.291 24 I C -0.062 176.004 176.117 -0.085 0.000 0.992 24 I CA -0.611 60.622 61.300 -0.112 0.000 1.154 24 I CB 1.978 39.957 38.000 -0.035 0.000 1.315 24 I HN 0.605 nan 8.210 nan 0.000 0.448 25 A N 6.595 129.358 122.820 -0.095 0.000 2.325 25 A HA 0.816 5.135 4.320 -0.002 0.000 0.333 25 A C -1.159 176.396 177.584 -0.047 0.000 1.155 25 A CA -0.476 51.519 52.037 -0.070 0.000 0.814 25 A CB 1.419 20.376 19.000 -0.073 0.000 1.206 25 A HN 0.589 nan 8.150 nan 0.000 0.482 26 L N 2.586 123.784 121.223 -0.041 0.000 2.362 26 L HA 0.705 5.044 4.340 -0.002 0.000 0.275 26 L C -1.172 175.640 176.870 -0.097 0.000 0.998 26 L CA -0.288 54.542 54.840 -0.017 0.000 0.820 26 L CB 2.071 44.161 42.059 0.053 0.000 1.270 26 L HN 0.360 nan 8.230 nan 0.000 0.415 27 V N 6.404 126.269 119.914 -0.082 0.000 2.305 27 V HA 0.455 4.574 4.120 -0.002 0.000 0.275 27 V C -2.330 173.711 176.094 -0.088 0.000 1.020 27 V CA -1.265 60.951 62.300 -0.140 0.000 0.811 27 V CB 1.200 32.977 31.823 -0.077 0.000 1.031 27 V HN 0.702 nan 8.190 nan 0.000 0.439 28 P HA 0.431 nan 4.420 nan 0.000 0.286 28 P C -0.176 177.154 177.300 0.050 0.000 1.269 28 P CA 0.122 63.226 63.100 0.007 0.000 0.787 28 P CB 1.117 32.857 31.700 0.066 0.000 0.920 29 T N -0.293 114.300 114.554 0.064 0.000 2.883 29 T HA 0.521 4.870 4.350 -0.002 0.000 0.296 29 T C 0.313 175.052 174.700 0.065 0.000 1.117 29 T CA -0.835 61.295 62.100 0.051 0.000 1.006 29 T CB 1.079 69.877 68.868 -0.116 0.000 1.191 29 T HN 0.132 nan 8.240 nan 0.000 0.508 30 M N 1.572 121.220 119.600 0.079 0.000 2.560 30 M HA 0.371 4.850 4.480 -0.002 0.000 0.297 30 M C 1.175 177.552 176.300 0.129 0.000 1.201 30 M CA 0.042 55.392 55.300 0.083 0.000 0.973 30 M CB -0.275 32.341 32.600 0.027 0.000 1.401 30 M HN 1.228 nan 8.290 nan 0.000 0.497 31 G N 1.822 110.619 108.800 -0.005 0.000 2.698 31 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.233 31 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.233 31 G C 0.090 174.968 174.900 -0.036 0.000 1.352 31 G CA -0.045 45.029 45.100 -0.042 0.000 0.879 31 G HN 0.755 nan 8.290 nan 0.000 0.567 32 N N -1.250 117.433 118.700 -0.027 0.000 2.696 32 N HA -0.176 4.563 4.740 -0.002 0.000 0.256 32 N C 0.287 175.778 175.510 -0.031 0.000 1.031 32 N CA 0.697 53.736 53.050 -0.018 0.000 0.730 32 N CB -1.031 37.441 38.487 -0.026 0.000 0.894 32 N HN 0.773 nan 8.380 nan 0.000 0.544 33 L N 1.697 122.848 121.223 -0.120 0.000 2.397 33 L HA 0.270 4.609 4.340 -0.002 0.000 0.271 33 L C 0.990 177.896 176.870 0.060 0.000 1.148 33 L CA -0.223 54.503 54.840 -0.190 0.000 0.825 33 L CB 0.617 42.522 42.059 -0.257 0.000 1.117 33 L HN 0.417 nan 8.230 nan 0.000 0.456 34 H N -1.093 118.190 119.070 0.356 0.000 3.024 34 H HA 0.359 4.914 4.556 -0.002 0.000 0.305 34 H C 0.164 175.542 175.328 0.084 0.000 1.506 34 H CA -0.911 55.227 56.048 0.149 0.000 1.324 34 H CB 0.521 30.335 29.762 0.088 0.000 1.925 34 H HN 0.329 nan 8.280 nan 0.000 0.661 35 E N 0.186 120.558 120.200 0.288 0.000 2.204 35 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 35 E C 2.085 178.763 176.600 0.129 0.000 0.990 35 E CA 1.144 57.624 56.400 0.134 0.000 0.821 35 E CB -0.551 29.207 29.700 0.097 0.000 0.750 35 E HN 0.864 nan 8.360 nan 0.000 0.477 36 G N 0.424 109.411 108.800 0.312 0.000 2.446 36 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 36 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 36 G C 1.232 176.098 174.900 -0.056 0.000 1.168 36 G CA 1.178 46.359 45.100 0.135 0.000 0.771 36 G HN 0.378 nan 8.290 nan 0.000 0.551 37 H N -0.317 118.674 119.070 -0.132 0.000 2.352 37 H HA -0.023 4.532 4.556 -0.002 0.000 0.299 37 H C 2.761 177.995 175.328 -0.157 0.000 1.097 37 H CA 1.538 57.475 56.048 -0.185 0.000 1.311 37 H CB -0.028 29.557 29.762 -0.296 0.000 1.377 37 H HN 0.172 nan 8.280 nan 0.000 0.504 38 M N 0.358 119.902 119.600 -0.094 0.000 2.159 38 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 38 M C 2.502 178.696 176.300 -0.176 0.000 1.063 38 M CA 1.783 56.886 55.300 -0.328 0.000 1.110 38 M CB -1.276 30.896 32.600 -0.713 0.000 1.374 38 M HN 0.493 nan 8.290 nan 0.000 0.411 39 T N -1.200 113.314 114.554 -0.066 0.000 2.867 39 T HA -0.070 4.279 4.350 -0.002 0.000 0.268 39 T C 1.997 176.699 174.700 0.003 0.000 1.057 39 T CA 0.917 63.014 62.100 -0.005 0.000 1.136 39 T CB -0.573 68.306 68.868 0.019 0.000 0.874 39 T HN 0.344 nan 8.240 nan 0.000 0.466 40 L N 0.567 121.788 121.223 -0.004 0.000 2.056 40 L HA -0.019 4.319 4.340 -0.002 0.000 0.207 40 L C 2.995 179.860 176.870 -0.009 0.000 1.078 40 L CA 0.892 55.730 54.840 -0.002 0.000 0.749 40 L CB -0.540 41.520 42.059 0.002 0.000 0.901 40 L HN 0.172 nan 8.230 nan 0.000 0.433 41 V N -0.320 119.588 119.914 -0.010 0.000 2.358 41 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 41 V C 2.084 178.194 176.094 0.026 0.000 1.047 41 V CA 1.809 64.111 62.300 0.003 0.000 1.035 41 V CB -0.535 31.294 31.823 0.010 0.000 0.658 41 V HN 0.431 nan 8.190 nan 0.000 0.452 42 D N -0.229 120.198 120.400 0.046 0.000 2.117 42 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 42 D C 2.169 178.488 176.300 0.031 0.000 0.987 42 D CA 1.502 55.542 54.000 0.066 0.000 0.829 42 D CB -0.163 40.693 40.800 0.093 0.000 0.961 42 D HN 0.492 nan 8.370 nan 0.000 0.460 43 E N 1.092 121.304 120.200 0.020 0.000 2.051 43 E HA -0.104 4.244 4.350 -0.002 0.000 0.192 43 E C 1.926 178.523 176.600 -0.004 0.000 0.991 43 E CA 1.522 57.928 56.400 0.010 0.000 0.799 43 E CB -0.416 29.291 29.700 0.011 0.000 0.748 43 E HN 0.138 nan 8.360 nan 0.000 0.449 44 A N 1.127 123.939 122.820 -0.013 0.000 1.917 44 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 44 A C 2.087 179.651 177.584 -0.033 0.000 1.182 44 A CA 1.999 54.019 52.037 -0.029 0.000 0.633 44 A CB -0.583 18.393 19.000 -0.041 0.000 0.819 44 A HN 0.231 nan 8.150 nan 0.000 0.448 45 K N -0.653 119.734 120.400 -0.021 0.000 2.211 45 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 45 K C 1.954 178.537 176.600 -0.028 0.000 1.047 45 K CA 1.723 57.994 56.287 -0.026 0.000 0.935 45 K CB -0.423 32.074 32.500 -0.005 0.000 0.728 45 K HN 0.779 nan 8.250 nan 0.000 0.452 46 T N -2.027 112.516 114.554 -0.018 0.000 3.113 46 T HA 0.062 4.411 4.350 -0.002 0.000 0.256 46 T C 1.516 176.202 174.700 -0.024 0.000 1.131 46 T CA 0.236 62.326 62.100 -0.017 0.000 1.074 46 T CB 0.113 68.977 68.868 -0.006 0.000 0.944 46 T HN 0.144 nan 8.240 nan 0.000 0.516 47 R N 0.164 120.645 120.500 -0.032 0.000 2.476 47 R HA 0.694 5.033 4.340 -0.002 0.000 0.276 47 R C 0.277 176.547 176.300 -0.049 0.000 0.941 47 R CA 0.223 56.302 56.100 -0.035 0.000 1.088 47 R CB 1.102 31.384 30.300 -0.030 0.000 1.216 47 R HN 0.436 nan 8.270 nan 0.000 0.533 48 A N -0.294 122.488 122.820 -0.064 0.000 2.564 48 A HA 0.280 4.599 4.320 -0.002 0.000 0.291 48 A C -0.860 176.657 177.584 -0.111 0.000 1.102 48 A CA -0.763 51.221 52.037 -0.088 0.000 0.660 48 A CB 0.951 19.889 19.000 -0.103 0.000 1.283 48 A HN -0.048 nan 8.150 nan 0.000 0.430 49 D N -0.646 119.665 120.400 -0.148 0.000 2.162 49 D HA 0.127 4.766 4.640 -0.002 0.000 0.203 49 D C 0.322 176.468 176.300 -0.258 0.000 0.967 49 D CA 1.660 55.553 54.000 -0.179 0.000 0.840 49 D CB 0.309 40.998 40.800 -0.186 0.000 0.972 49 D HN 0.221 nan 8.370 nan 0.000 0.482 50 V N 1.122 120.822 119.914 -0.356 0.000 2.656 50 V HA 0.311 4.429 4.120 -0.002 0.000 0.307 50 V C -0.269 175.625 176.094 -0.333 0.000 1.051 50 V CA -0.803 61.186 62.300 -0.517 0.000 0.893 50 V CB 2.929 34.089 31.823 -1.105 0.000 0.999 50 V HN -0.256 nan 8.190 nan 0.000 0.426 51 V N 4.816 124.594 119.914 -0.227 0.000 2.409 51 V HA 0.474 4.593 4.120 -0.002 0.000 0.291 51 V C -0.307 175.771 176.094 -0.027 0.000 1.020 51 V CA -0.632 61.605 62.300 -0.104 0.000 0.848 51 V CB 1.863 33.653 31.823 -0.054 0.000 0.990 51 V HN 0.596 nan 8.190 nan 0.000 0.430 52 V N 5.882 125.808 119.914 0.020 0.000 2.370 52 V HA 0.432 4.551 4.120 -0.002 0.000 0.279 52 V C -0.047 176.095 176.094 0.080 0.000 1.029 52 V CA -0.522 61.845 62.300 0.111 0.000 0.870 52 V CB 1.692 33.609 31.823 0.156 0.000 0.984 52 V HN 0.616 nan 8.190 nan 0.000 0.451 53 V N 4.457 124.427 119.914 0.093 0.000 2.398 53 V HA 0.520 4.639 4.120 -0.002 0.000 0.286 53 V C 0.483 176.643 176.094 0.111 0.000 1.026 53 V CA -0.433 61.907 62.300 0.067 0.000 0.868 53 V CB 1.945 33.790 31.823 0.036 0.000 0.982 53 V HN 1.002 nan 8.190 nan 0.000 0.443 54 T N 3.042 117.663 114.554 0.111 0.000 2.867 54 T HA 0.792 5.141 4.350 -0.002 0.000 0.282 54 T C -0.613 174.129 174.700 0.070 0.000 1.000 54 T CA -0.549 61.639 62.100 0.148 0.000 1.042 54 T CB 1.345 70.346 68.868 0.221 0.000 0.973 54 T HN 0.391 nan 8.240 nan 0.000 0.465 55 I N 3.250 123.843 120.570 0.037 0.000 2.439 55 I HA 0.546 4.715 4.170 -0.002 0.000 0.283 55 I C -1.401 174.777 176.117 0.101 0.000 1.023 55 I CA -0.763 60.558 61.300 0.034 0.000 1.100 55 I CB 1.443 39.443 38.000 -0.001 0.000 1.238 55 I HN 0.682 nan 8.210 nan 0.000 0.445 56 F N 7.006 126.918 119.950 -0.064 0.000 2.839 56 F HA 0.358 4.884 4.527 -0.002 0.000 0.344 56 F C -1.150 174.646 175.800 -0.008 0.000 1.242 56 F CA -0.650 57.308 58.000 -0.070 0.000 1.091 56 F CB 1.165 40.097 39.000 -0.113 0.000 1.374 56 F HN 0.001 nan 8.300 nan 0.000 0.553 57 V N 6.310 125.933 119.914 -0.486 0.000 2.397 57 V HA 0.090 4.209 4.120 -0.002 0.000 0.262 57 V C 0.364 175.971 176.094 -0.811 0.000 1.047 57 V CA -0.180 61.843 62.300 -0.462 0.000 1.003 57 V CB 0.564 32.197 31.823 -0.317 0.000 1.037 57 V HN 0.750 nan 8.190 nan 0.000 0.480 58 N N 7.843 126.281 118.700 -0.437 0.000 2.437 58 N HA 0.212 4.951 4.740 -0.002 0.000 0.243 58 N C -1.612 173.952 175.510 0.090 0.000 1.041 58 N CA -1.672 51.196 53.050 -0.304 0.000 0.940 58 N CB 1.880 40.411 38.487 0.075 0.000 1.133 58 N HN 0.301 nan 8.380 nan 0.000 0.506 59 P HA -0.150 nan 4.420 nan 0.000 0.220 59 P C 1.438 178.821 177.300 0.138 0.000 1.148 59 P CA 0.439 63.598 63.100 0.099 0.000 0.803 59 P CB 0.268 31.977 31.700 0.016 0.000 0.782 60 L N 0.527 121.797 121.223 0.078 0.000 2.265 60 L HA -0.134 4.204 4.340 -0.002 0.000 0.215 60 L C 2.161 179.040 176.870 0.014 0.000 1.117 60 L CA 1.802 56.634 54.840 -0.014 0.000 0.782 60 L CB -1.171 40.842 42.059 -0.077 0.000 0.914 60 L HN 0.071 nan 8.230 nan 0.000 0.441 61 Q N -2.533 117.289 119.800 0.036 0.000 2.282 61 Q HA 0.056 4.395 4.340 -0.002 0.000 0.206 61 Q C -0.294 175.649 176.000 -0.094 0.000 0.878 61 Q CA -0.130 55.618 55.803 -0.091 0.000 0.944 61 Q CB -0.130 28.469 28.738 -0.231 0.000 1.100 61 Q HN 0.329 nan 8.270 nan 0.000 0.509 62 F N 3.494 123.447 119.950 0.005 0.000 2.375 62 F HA 0.146 4.672 4.527 -0.002 0.000 0.362 62 F C 1.302 177.108 175.800 0.009 0.000 1.129 62 F CA -0.731 57.274 58.000 0.008 0.000 1.154 62 F CB 1.168 40.156 39.000 -0.020 0.000 1.205 62 F HN 0.166 nan 8.300 nan 0.000 0.513 63 E N 3.367 123.635 120.200 0.113 0.000 2.435 63 E HA -0.062 4.287 4.350 -0.002 0.000 0.195 63 E C 0.007 176.673 176.600 0.109 0.000 1.029 63 E CA 0.514 56.964 56.400 0.083 0.000 0.865 63 E CB 0.111 29.835 29.700 0.041 0.000 0.833 63 E HN 0.513 nan 8.360 nan 0.000 0.510 64 R N 1.445 122.044 120.500 0.166 0.000 2.246 64 R HA 0.281 4.619 4.340 -0.002 0.000 0.332 64 R C -2.032 174.368 176.300 0.168 0.000 0.974 64 R CA -1.972 54.227 56.100 0.166 0.000 0.837 64 R CB 1.387 31.813 30.300 0.210 0.000 1.145 64 R HN -0.088 nan 8.270 nan 0.000 0.467 65 P HA -0.200 nan 4.420 nan 0.000 0.218 65 P C 0.624 177.951 177.300 0.045 0.000 1.148 65 P CA 1.227 64.360 63.100 0.055 0.000 0.822 65 P CB 0.295 32.010 31.700 0.024 0.000 0.784 66 D N -1.041 119.410 120.400 0.085 0.000 2.178 66 D HA -0.183 4.456 4.640 -0.002 0.000 0.202 66 D C 1.713 178.126 176.300 0.187 0.000 0.974 66 D CA 0.954 55.025 54.000 0.118 0.000 0.841 66 D CB -0.510 40.368 40.800 0.129 0.000 0.953 66 D HN -0.043 nan 8.370 nan 0.000 0.478 67 D N -0.650 119.890 120.400 0.234 0.000 2.097 67 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 67 D C 1.996 178.436 176.300 0.234 0.000 0.984 67 D CA 0.586 54.810 54.000 0.373 0.000 0.826 67 D CB -0.305 40.795 40.800 0.500 0.000 0.973 67 D HN 0.260 nan 8.370 nan 0.000 0.460 68 L N 0.639 121.823 121.223 -0.065 0.000 2.046 68 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 68 L C 2.164 178.855 176.870 -0.298 0.000 1.077 68 L CA 2.179 56.639 54.840 -0.633 0.000 0.747 68 L CB -1.086 40.639 42.059 -0.556 0.000 0.896 68 L HN 0.057 nan 8.230 nan 0.000 0.432 69 A N -1.487 121.228 122.820 -0.175 0.000 1.972 69 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 69 A C 1.894 179.293 177.584 -0.310 0.000 1.169 69 A CA 2.024 53.908 52.037 -0.255 0.000 0.635 69 A CB -0.912 17.900 19.000 -0.313 0.000 0.810 69 A HN 0.732 nan 8.150 nan 0.000 0.446 70 H N -4.138 114.921 119.070 -0.019 0.000 2.586 70 H HA 0.230 4.785 4.556 -0.002 0.000 0.273 70 H C -0.231 175.204 175.328 0.177 0.000 0.997 70 H CA -0.321 55.711 56.048 -0.026 0.000 1.177 70 H CB 0.076 29.677 29.762 -0.268 0.000 1.471 70 H HN 0.532 nan 8.280 nan 0.000 0.538 71 Y N 4.027 124.450 120.300 0.204 0.000 2.620 71 Y HA 0.043 4.591 4.550 -0.002 0.000 0.330 71 Y C -2.149 173.840 175.900 0.150 0.000 1.186 71 Y CA -2.625 55.626 58.100 0.251 0.000 1.467 71 Y CB 0.548 39.044 38.460 0.060 0.000 1.262 71 Y HN 0.089 nan 8.280 nan 0.000 0.550 72 P HA 0.188 nan 4.420 nan 0.000 0.275 72 P C -1.301 176.026 177.300 0.045 0.000 1.227 72 P CA -0.162 62.924 63.100 -0.023 0.000 0.781 72 P CB 0.901 32.540 31.700 -0.102 0.000 0.906 73 R N 1.091 121.622 120.500 0.051 0.000 2.451 73 R HA 0.507 4.846 4.340 -0.002 0.000 0.307 73 R C -0.139 176.179 176.300 0.029 0.000 0.965 73 R CA -0.257 55.875 56.100 0.053 0.000 0.865 73 R CB 1.105 31.431 30.300 0.043 0.000 1.174 73 R HN 0.450 nan 8.270 nan 0.000 0.455 74 T N 0.328 114.896 114.554 0.023 0.000 3.866 74 T HA 0.086 4.435 4.350 -0.002 0.000 0.241 74 T C 0.599 175.305 174.700 0.011 0.000 1.017 74 T CA -0.498 61.612 62.100 0.016 0.000 1.300 74 T CB 0.212 69.089 68.868 0.014 0.000 0.968 74 T HN 0.333 nan 8.240 nan 0.000 0.595 75 L N 1.139 122.368 121.223 0.011 0.000 2.046 75 L HA 0.033 4.372 4.340 -0.002 0.000 0.208 75 L C 2.547 179.422 176.870 0.008 0.000 1.077 75 L CA 2.009 56.853 54.840 0.007 0.000 0.747 75 L CB -0.413 41.650 42.059 0.007 0.000 0.896 75 L HN 0.441 nan 8.230 nan 0.000 0.432 76 Q N -0.113 119.694 119.800 0.011 0.000 2.050 76 Q HA -0.232 4.106 4.340 -0.002 0.000 0.202 76 Q C 2.102 178.112 176.000 0.017 0.000 0.980 76 Q CA 2.104 57.916 55.803 0.014 0.000 0.840 76 Q CB -0.133 28.614 28.738 0.014 0.000 0.898 76 Q HN 0.577 nan 8.270 nan 0.000 0.424 77 E N 0.287 120.497 120.200 0.016 0.000 2.085 77 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 77 E C 1.677 178.287 176.600 0.017 0.000 0.994 77 E CA 1.451 57.863 56.400 0.020 0.000 0.801 77 E CB -0.196 29.517 29.700 0.021 0.000 0.743 77 E HN 0.403 nan 8.360 nan 0.000 0.453 78 D N -0.262 120.142 120.400 0.005 0.000 2.092 78 D HA -0.151 4.488 4.640 -0.002 0.000 0.193 78 D C 1.965 178.268 176.300 0.004 0.000 0.994 78 D CA 1.106 55.099 54.000 -0.010 0.000 0.828 78 D CB -0.636 40.146 40.800 -0.031 0.000 0.963 78 D HN 0.236 nan 8.370 nan 0.000 0.450 79 C N 1.341 120.649 119.300 0.013 0.000 2.429 79 C HA -0.072 4.386 4.460 -0.002 0.000 0.277 79 C C 2.474 177.486 174.990 0.036 0.000 1.262 79 C CA 0.353 59.386 59.018 0.025 0.000 1.733 79 C CB -0.636 27.119 27.740 0.025 0.000 2.010 79 C HN 0.355 nan 8.230 nan 0.000 0.483 80 E N 1.296 121.517 120.200 0.034 0.000 2.110 80 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 80 E C 2.081 178.717 176.600 0.060 0.000 0.988 80 E CA 1.056 57.481 56.400 0.042 0.000 0.804 80 E CB -0.355 29.366 29.700 0.036 0.000 0.745 80 E HN 0.693 nan 8.360 nan 0.000 0.458 81 K N 0.517 120.957 120.400 0.066 0.000 2.057 81 K HA -0.032 4.287 4.320 -0.002 0.000 0.206 81 K C 2.413 179.102 176.600 0.149 0.000 1.050 81 K CA 0.723 57.074 56.287 0.107 0.000 0.935 81 K CB -0.156 32.386 32.500 0.070 0.000 0.715 81 K HN 0.088 nan 8.250 nan 0.000 0.439 82 L N 0.898 122.175 121.223 0.089 0.000 2.093 82 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 82 L C 2.376 179.309 176.870 0.105 0.000 1.085 82 L CA 1.125 56.021 54.840 0.094 0.000 0.755 82 L CB -0.741 41.349 42.059 0.053 0.000 0.904 82 L HN 0.206 nan 8.230 nan 0.000 0.435 83 T N -0.549 114.052 114.554 0.079 0.000 2.720 83 T HA -0.223 4.126 4.350 -0.002 0.000 0.268 83 T C 1.964 176.694 174.700 0.050 0.000 1.037 83 T CA 1.340 63.476 62.100 0.060 0.000 1.144 83 T CB -0.203 68.693 68.868 0.046 0.000 0.864 83 T HN 0.295 nan 8.240 nan 0.000 0.444 84 R N -0.070 120.464 120.500 0.056 0.000 2.280 84 R HA 0.029 4.367 4.340 -0.002 0.000 0.207 84 R C 1.597 177.807 176.300 -0.150 0.000 1.043 84 R CA 0.707 56.793 56.100 -0.024 0.000 1.006 84 R CB -0.025 30.262 30.300 -0.021 0.000 0.885 84 R HN 0.533 nan 8.270 nan 0.000 0.467 85 H N -1.180 117.901 119.070 0.019 0.000 2.594 85 H HA 0.153 4.708 4.556 -0.002 0.000 0.279 85 H C 0.842 176.177 175.328 0.011 0.000 1.042 85 H CA 0.631 56.689 56.048 0.016 0.000 1.177 85 H CB 1.247 31.021 29.762 0.021 0.000 1.524 85 H HN 0.392 nan 8.280 nan 0.000 0.537 86 G N 1.455 110.299 108.800 0.074 0.000 2.160 86 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 86 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 86 G C 0.523 175.450 174.900 0.046 0.000 1.022 86 G CA 0.233 45.357 45.100 0.040 0.000 0.741 86 G HN 0.622 nan 8.290 nan 0.000 0.508 87 A N -0.296 122.564 122.820 0.067 0.000 2.498 87 A HA 0.486 4.804 4.320 -0.002 0.000 0.239 87 A C 1.257 178.880 177.584 0.064 0.000 1.068 87 A CA 0.883 52.954 52.037 0.056 0.000 0.766 87 A CB 0.320 19.360 19.000 0.066 0.000 1.003 87 A HN 0.330 nan 8.150 nan 0.000 0.497 88 D N -0.187 120.251 120.400 0.063 0.000 2.240 88 D HA 0.123 4.762 4.640 -0.002 0.000 0.206 88 D C -0.104 176.348 176.300 0.254 0.000 0.963 88 D CA 0.958 55.033 54.000 0.125 0.000 0.863 88 D CB 0.263 41.073 40.800 0.016 0.000 0.973 88 D HN 0.348 nan 8.370 nan 0.000 0.501 89 L N 0.598 121.965 121.223 0.240 0.000 2.526 89 L HA 0.301 4.640 4.340 -0.002 0.000 0.263 89 L C -1.710 175.268 176.870 0.179 0.000 0.943 89 L CA -0.694 54.296 54.840 0.250 0.000 0.859 89 L CB 2.408 44.695 42.059 0.380 0.000 1.313 89 L HN -0.359 nan 8.230 nan 0.000 0.406 90 V N 4.981 124.984 119.914 0.148 0.000 2.370 90 V HA 0.427 4.546 4.120 -0.002 0.000 0.283 90 V C -0.736 175.473 176.094 0.193 0.000 1.023 90 V CA -0.340 62.043 62.300 0.137 0.000 0.857 90 V CB 1.290 33.163 31.823 0.083 0.000 0.985 90 V HN 0.634 nan 8.190 nan 0.000 0.443 91 F N 5.292 125.260 119.950 0.030 0.000 2.361 91 F HA 0.730 5.256 4.527 -0.002 0.000 0.364 91 F C 0.319 176.125 175.800 0.010 0.000 1.120 91 F CA -1.172 56.833 58.000 0.008 0.000 1.102 91 F CB 1.014 40.014 39.000 -0.001 0.000 1.183 91 F HN 0.494 nan 8.300 nan 0.000 0.476 92 A N 8.682 131.305 122.820 -0.329 0.000 3.159 92 A HA 0.488 4.807 4.320 -0.002 0.000 0.330 92 A C -2.834 174.516 177.584 -0.390 0.000 1.032 92 A CA -1.310 50.550 52.037 -0.295 0.000 0.841 92 A CB -0.459 18.486 19.000 -0.092 0.000 1.093 92 A HN 0.486 nan 8.150 nan 0.000 0.478 93 P HA 0.389 nan 4.420 nan 0.000 0.274 93 P C 0.206 177.392 177.300 -0.190 0.000 1.231 93 P CA 0.070 62.849 63.100 -0.535 0.000 0.790 93 P CB 1.255 32.434 31.700 -0.869 0.000 0.951 94 A N 2.252 125.015 122.820 -0.094 0.000 2.386 94 A HA 0.413 4.732 4.320 -0.002 0.000 0.248 94 A C 1.714 179.354 177.584 0.092 0.000 1.082 94 A CA 0.238 52.293 52.037 0.029 0.000 0.789 94 A CB -0.310 18.698 19.000 0.013 0.000 1.025 94 A HN 0.588 nan 8.150 nan 0.000 0.490 95 A N 1.521 124.490 122.820 0.249 0.000 1.940 95 A HA 0.110 4.428 4.320 -0.002 0.000 0.219 95 A C 2.258 179.947 177.584 0.176 0.000 1.176 95 A CA 2.294 54.539 52.037 0.348 0.000 0.631 95 A CB -0.934 18.242 19.000 0.294 0.000 0.814 95 A HN 1.717 nan 8.150 nan 0.000 0.446 96 A N -0.500 122.383 122.820 0.105 0.000 2.067 96 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 96 A C 1.603 179.207 177.584 0.034 0.000 1.158 96 A CA 1.774 53.857 52.037 0.076 0.000 0.661 96 A CB -0.348 18.684 19.000 0.053 0.000 0.801 96 A HN 0.450 nan 8.150 nan 0.000 0.452 97 D N -0.561 119.828 120.400 -0.018 0.000 2.240 97 D HA 0.025 4.663 4.640 -0.002 0.000 0.206 97 D C 1.741 177.967 176.300 -0.122 0.000 0.963 97 D CA 0.419 54.387 54.000 -0.053 0.000 0.863 97 D CB -0.031 40.735 40.800 -0.058 0.000 0.973 97 D HN 0.319 nan 8.370 nan 0.000 0.501 98 I N -0.219 120.191 120.570 -0.267 0.000 2.406 98 I HA -0.151 4.018 4.170 -0.002 0.000 0.249 98 I C 0.130 175.982 176.117 -0.442 0.000 1.122 98 I CA 1.024 62.014 61.300 -0.517 0.000 1.431 98 I CB -0.272 37.085 38.000 -1.071 0.000 1.087 98 I HN -0.020 nan 8.210 nan 0.000 0.424 99 Y N 1.375 121.699 120.300 0.039 0.000 2.511 99 Y HA 0.327 4.876 4.550 -0.002 0.000 0.356 99 Y C -1.517 174.414 175.900 0.051 0.000 1.002 99 Y CA -3.012 55.127 58.100 0.064 0.000 1.127 99 Y CB -0.231 38.293 38.460 0.106 0.000 1.137 99 Y HN 0.024 nan 8.280 nan 0.000 0.652 100 P HA -0.131 nan 4.420 nan 0.000 0.219 100 P C 1.007 178.362 177.300 0.092 0.000 1.146 100 P CA 1.463 64.619 63.100 0.095 0.000 0.808 100 P CB 0.486 32.221 31.700 0.059 0.000 0.779 101 A N -1.076 121.807 122.820 0.105 0.000 2.465 101 A HA 0.576 4.895 4.320 -0.002 0.000 0.255 101 A C 1.041 178.671 177.584 0.076 0.000 1.274 101 A CA 0.308 52.392 52.037 0.078 0.000 0.920 101 A CB -0.619 18.420 19.000 0.066 0.000 1.033 101 A HN 0.353 nan 8.150 nan 0.000 0.516 102 G N -0.821 108.043 108.800 0.105 0.000 2.693 102 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.226 102 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.226 102 G C 0.449 175.346 174.900 -0.005 0.000 1.354 102 G CA -0.081 45.055 45.100 0.060 0.000 0.873 102 G HN 0.509 nan 8.290 nan 0.000 0.562 103 L N 0.805 121.983 121.223 -0.075 0.000 2.556 103 L HA 0.161 4.499 4.340 -0.002 0.000 0.226 103 L C 2.745 179.577 176.870 -0.063 0.000 1.089 103 L CA 1.199 55.946 54.840 -0.155 0.000 0.864 103 L CB -0.381 41.548 42.059 -0.217 0.000 1.067 103 L HN 0.898 nan 8.230 nan 0.000 0.477 104 E N 1.239 121.424 120.200 -0.025 0.000 2.086 104 E HA -0.258 4.091 4.350 -0.002 0.000 0.200 104 E C 1.106 177.724 176.600 0.030 0.000 1.012 104 E CA 1.323 57.723 56.400 0.000 0.000 0.812 104 E CB -0.192 29.512 29.700 0.007 0.000 0.743 104 E HN 0.383 nan 8.360 nan 0.000 0.453 105 K N 0.543 120.967 120.400 0.040 0.000 2.414 105 K HA 0.106 4.425 4.320 -0.002 0.000 0.204 105 K C 0.087 176.735 176.600 0.080 0.000 1.026 105 K CA -0.256 56.068 56.287 0.061 0.000 1.108 105 K CB 0.674 33.203 32.500 0.048 0.000 0.855 105 K HN 0.009 nan 8.250 nan 0.000 0.517 106 Q N 2.075 121.924 119.800 0.082 0.000 2.289 106 Q HA 0.022 4.361 4.340 -0.002 0.000 0.273 106 Q C -0.610 175.486 176.000 0.160 0.000 1.029 106 Q CA 0.607 56.478 55.803 0.114 0.000 0.896 106 Q CB 0.589 29.365 28.738 0.063 0.000 1.182 106 Q HN -0.027 nan 8.270 nan 0.000 0.385 107 T N 5.490 120.112 114.554 0.113 0.000 2.934 107 T HA 0.200 4.548 4.350 -0.002 0.000 0.306 107 T C -0.590 174.178 174.700 0.113 0.000 1.042 107 T CA 0.579 62.701 62.100 0.036 0.000 1.145 107 T CB -0.255 68.619 68.868 0.010 0.000 0.982 107 T HN 0.529 nan 8.240 nan 0.000 0.544 108 Y N -0.137 120.192 120.300 0.049 0.000 2.605 108 Y HA 0.783 5.332 4.550 -0.002 0.000 0.343 108 Y C -1.145 174.783 175.900 0.046 0.000 1.036 108 Y CA -1.719 56.410 58.100 0.048 0.000 1.065 108 Y CB 0.886 39.362 38.460 0.028 0.000 1.288 108 Y HN 0.280 nan 8.280 nan 0.000 0.481 109 V N 2.120 122.177 119.914 0.238 0.000 2.448 109 V HA 0.397 4.516 4.120 -0.002 0.000 0.295 109 V C -1.236 174.985 176.094 0.211 0.000 1.025 109 V CA -0.421 61.973 62.300 0.157 0.000 0.859 109 V CB 1.346 33.237 31.823 0.114 0.000 0.988 109 V HN 0.859 nan 8.190 nan 0.000 0.431 110 D N 3.057 123.570 120.400 0.189 0.000 2.481 110 D HA 0.559 5.198 4.640 -0.002 0.000 0.244 110 D C -0.999 175.346 176.300 0.075 0.000 1.057 110 D CA -0.332 53.754 54.000 0.144 0.000 0.848 110 D CB 2.388 43.299 40.800 0.185 0.000 1.388 110 D HN 0.259 nan 8.370 nan 0.000 0.475 111 V N 6.343 126.278 119.914 0.035 0.000 2.257 111 V HA 0.283 4.402 4.120 -0.002 0.000 0.269 111 V C -1.504 174.579 176.094 -0.018 0.000 1.040 111 V CA -1.169 61.129 62.300 -0.005 0.000 0.813 111 V CB 1.231 33.024 31.823 -0.049 0.000 1.065 111 V HN 0.562 nan 8.190 nan 0.000 0.457 112 P HA -0.052 nan 4.420 nan 0.000 0.226 112 P C 1.433 178.719 177.300 -0.023 0.000 1.153 112 P CA 0.964 64.063 63.100 -0.001 0.000 0.777 112 P CB 0.425 32.131 31.700 0.010 0.000 0.794 113 A N -0.882 121.914 122.820 -0.039 0.000 2.014 113 A HA -0.011 4.307 4.320 -0.002 0.000 0.218 113 A C 1.977 179.515 177.584 -0.076 0.000 1.163 113 A CA 1.220 53.227 52.037 -0.050 0.000 0.652 113 A CB -0.902 18.068 19.000 -0.051 0.000 0.808 113 A HN 0.210 nan 8.150 nan 0.000 0.449 114 L N -1.439 119.718 121.223 -0.111 0.000 3.284 114 L HA 0.045 4.384 4.340 -0.002 0.000 0.294 114 L C 2.060 178.798 176.870 -0.219 0.000 1.183 114 L CA 0.794 55.526 54.840 -0.181 0.000 1.056 114 L CB 0.390 42.299 42.059 -0.250 0.000 1.513 114 L HN 0.393 nan 8.230 nan 0.000 0.601 115 S N -1.444 114.180 115.700 -0.126 0.000 2.489 115 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 115 S C 1.568 176.249 174.600 0.134 0.000 0.995 115 S CA 1.056 59.253 58.200 -0.005 0.000 0.934 115 S CB -0.365 62.867 63.200 0.053 0.000 0.771 115 S HN 0.454 nan 8.310 nan 0.000 0.522 116 T N -0.158 114.428 114.554 0.054 0.000 3.040 116 T HA 0.467 4.815 4.350 -0.002 0.000 0.266 116 T C 0.470 175.195 174.700 0.041 0.000 1.005 116 T CA -0.558 61.581 62.100 0.066 0.000 0.906 116 T CB -0.644 68.248 68.868 0.040 0.000 1.082 116 T HN 0.621 nan 8.240 nan 0.000 0.531 117 I N -0.674 119.898 120.570 0.004 0.000 2.822 117 I HA 0.659 4.828 4.170 -0.002 0.000 0.312 117 I C 0.594 176.658 176.117 -0.088 0.000 1.011 117 I CA -1.507 59.761 61.300 -0.054 0.000 1.105 117 I CB 1.089 39.029 38.000 -0.101 0.000 1.291 117 I HN 0.070 nan 8.210 nan 0.000 0.474 118 L N -0.521 120.546 121.223 -0.260 0.000 6.412 118 L HA -0.336 4.003 4.340 -0.002 0.000 0.053 118 L C 1.817 178.664 176.870 -0.038 0.000 2.199 118 L CA 1.436 55.984 54.840 -0.486 0.000 1.611 118 L CB -1.450 40.296 42.059 -0.521 0.000 2.801 118 L HN 0.884 nan 8.230 nan 0.000 1.044 119 E N 0.627 120.878 120.200 0.085 0.000 2.209 119 E HA -0.108 4.241 4.350 -0.002 0.000 0.196 119 E C 1.753 178.477 176.600 0.208 0.000 0.993 119 E CA 1.797 58.307 56.400 0.183 0.000 0.819 119 E CB -0.394 29.452 29.700 0.245 0.000 0.745 119 E HN 0.612 nan 8.360 nan 0.000 0.477 120 G N -0.331 108.682 108.800 0.355 0.000 2.448 120 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.218 120 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.218 120 G C 1.590 176.587 174.900 0.161 0.000 1.135 120 G CA 0.613 45.922 45.100 0.348 0.000 0.784 120 G HN 0.403 nan 8.290 nan 0.000 0.543 121 A N 0.785 123.677 122.820 0.121 0.000 1.929 121 A HA 0.104 4.423 4.320 -0.002 0.000 0.216 121 A C 2.626 180.272 177.584 0.104 0.000 1.176 121 A CA 1.981 54.079 52.037 0.101 0.000 0.628 121 A CB -0.424 18.638 19.000 0.103 0.000 0.816 121 A HN 0.261 nan 8.150 nan 0.000 0.444 122 S N -0.584 115.186 115.700 0.116 0.000 2.428 122 S HA 0.006 4.475 4.470 -0.002 0.000 0.230 122 S C 1.023 175.651 174.600 0.047 0.000 1.014 122 S CA 0.649 58.906 58.200 0.096 0.000 0.957 122 S CB -0.059 63.201 63.200 0.101 0.000 0.784 122 S HN 0.530 nan 8.310 nan 0.000 0.499 123 R N 1.290 121.795 120.500 0.010 0.000 2.748 123 R HA 0.264 4.603 4.340 -0.002 0.000 0.283 123 R C -3.147 173.154 176.300 0.002 0.000 1.507 123 R CA -1.646 54.425 56.100 -0.049 0.000 1.666 123 R CB 0.999 31.160 30.300 -0.232 0.000 1.237 123 R HN 0.158 nan 8.270 nan 0.000 0.633 124 P HA 0.046 nan 4.420 nan 0.000 0.271 124 P C 0.920 178.234 177.300 0.023 0.000 1.216 124 P CA 0.764 63.888 63.100 0.039 0.000 0.771 124 P CB 1.033 32.755 31.700 0.036 0.000 0.864 125 G N 2.021 110.831 108.800 0.017 0.000 2.234 125 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.260 125 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.260 125 G C 1.126 176.010 174.900 -0.026 0.000 0.987 125 G CA 0.836 45.926 45.100 -0.016 0.000 0.625 125 G HN 0.677 nan 8.290 nan 0.000 0.532 126 H N -0.170 118.812 119.070 -0.148 0.000 2.326 126 H HA 0.156 4.711 4.556 -0.002 0.000 0.301 126 H C 2.253 177.443 175.328 -0.230 0.000 1.081 126 H CA 2.227 58.112 56.048 -0.272 0.000 1.334 126 H CB -0.355 29.128 29.762 -0.467 0.000 1.385 126 H HN 0.389 nan 8.280 nan 0.000 0.504 127 F N 0.716 120.517 119.950 -0.248 0.000 2.325 127 F HA 0.032 4.558 4.527 -0.002 0.000 0.299 127 F C 2.809 178.481 175.800 -0.213 0.000 1.090 127 F CA 1.165 58.977 58.000 -0.314 0.000 1.392 127 F CB -0.469 38.454 39.000 -0.128 0.000 1.053 127 F HN 0.184 nan 8.300 nan 0.000 0.521 128 R N 0.540 121.050 120.500 0.017 0.000 2.091 128 R HA -0.146 4.192 4.340 -0.002 0.000 0.238 128 R C 2.480 178.774 176.300 -0.011 0.000 1.136 128 R CA 1.687 57.789 56.100 0.004 0.000 0.959 128 R CB -0.986 29.274 30.300 -0.067 0.000 0.856 128 R HN 0.347 nan 8.270 nan 0.000 0.437 129 G N 0.104 108.857 108.800 -0.079 0.000 2.440 129 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 129 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 129 G C 1.398 176.274 174.900 -0.040 0.000 1.154 129 G CA 0.941 46.010 45.100 -0.053 0.000 0.767 129 G HN 0.240 nan 8.290 nan 0.000 0.552 130 V N 1.859 121.690 119.914 -0.138 0.000 2.270 130 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 130 V C 3.264 179.332 176.094 -0.043 0.000 1.043 130 V CA 2.383 64.627 62.300 -0.092 0.000 1.014 130 V CB -0.698 31.061 31.823 -0.107 0.000 0.645 130 V HN 0.585 nan 8.190 nan 0.000 0.447 131 S N -0.328 115.358 115.700 -0.024 0.000 2.383 131 S HA -0.233 4.235 4.470 -0.002 0.000 0.229 131 S C 1.912 176.514 174.600 0.003 0.000 1.030 131 S CA 1.940 60.123 58.200 -0.028 0.000 1.002 131 S CB -0.916 62.287 63.200 0.006 0.000 0.829 131 S HN 0.597 nan 8.310 nan 0.000 0.467 132 T N 2.431 117.023 114.554 0.062 0.000 2.674 132 T HA 0.036 4.384 4.350 -0.002 0.000 0.265 132 T C 1.710 176.468 174.700 0.097 0.000 1.039 132 T CA 1.350 63.520 62.100 0.117 0.000 1.150 132 T CB -0.482 68.499 68.868 0.188 0.000 0.864 132 T HN 0.319 nan 8.240 nan 0.000 0.427 133 I N 1.123 121.757 120.570 0.108 0.000 2.252 133 I HA -0.070 4.099 4.170 -0.002 0.000 0.245 133 I C 2.286 178.378 176.117 -0.042 0.000 1.102 133 I CA 0.840 62.199 61.300 0.099 0.000 1.385 133 I CB -0.471 37.650 38.000 0.201 0.000 1.064 133 I HN 0.027 nan 8.210 nan 0.000 0.414 134 V N -0.209 119.622 119.914 -0.138 0.000 2.295 134 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 134 V C 2.597 178.269 176.094 -0.703 0.000 1.049 134 V CA 2.045 64.092 62.300 -0.422 0.000 1.024 134 V CB -0.987 30.568 31.823 -0.447 0.000 0.648 134 V HN 0.405 nan 8.190 nan 0.000 0.447 135 S N -0.529 114.939 115.700 -0.387 0.000 2.359 135 S HA -0.302 4.167 4.470 -0.002 0.000 0.224 135 S C 2.037 176.617 174.600 -0.035 0.000 1.035 135 S CA 2.196 60.294 58.200 -0.170 0.000 1.018 135 S CB -0.342 62.909 63.200 0.084 0.000 0.876 135 S HN 0.622 nan 8.310 nan 0.000 0.448 136 K N 0.955 121.344 120.400 -0.019 0.000 2.057 136 K HA -0.029 4.290 4.320 -0.002 0.000 0.207 136 K C 1.986 178.593 176.600 0.012 0.000 1.049 136 K CA 1.116 57.415 56.287 0.021 0.000 0.931 136 K CB -0.254 32.251 32.500 0.008 0.000 0.714 136 K HN 0.279 nan 8.250 nan 0.000 0.440 137 L N 0.104 121.308 121.223 -0.031 0.000 2.083 137 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 137 L C 2.307 179.259 176.870 0.137 0.000 1.083 137 L CA 0.790 55.648 54.840 0.031 0.000 0.752 137 L CB -0.480 41.598 42.059 0.032 0.000 0.899 137 L HN 0.155 nan 8.230 nan 0.000 0.433 138 F N 0.733 120.652 119.950 -0.052 0.000 2.171 138 F HA -0.184 4.343 4.527 -0.001 0.000 0.300 138 F C 2.455 178.266 175.800 0.017 0.000 1.090 138 F CA 0.878 58.817 58.000 -0.101 0.000 1.293 138 F CB -1.143 37.596 39.000 -0.435 0.000 1.013 138 F HN 0.202 nan 8.300 nan 0.000 0.486 139 N N 0.324 119.180 118.700 0.261 0.000 2.188 139 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 139 N C 2.099 177.669 175.510 0.099 0.000 1.018 139 N CA 0.837 54.011 53.050 0.206 0.000 0.858 139 N CB -0.619 37.975 38.487 0.178 0.000 0.989 139 N HN 0.276 nan 8.380 nan 0.000 0.426 140 L N 0.036 121.289 121.223 0.049 0.000 2.109 140 L HA 0.057 4.395 4.340 -0.002 0.000 0.207 140 L C 1.800 178.642 176.870 -0.047 0.000 1.086 140 L CA 0.861 55.679 54.840 -0.038 0.000 0.760 140 L CB -0.044 41.941 42.059 -0.124 0.000 0.910 140 L HN 0.069 nan 8.230 nan 0.000 0.437 141 I N -1.790 118.783 120.570 0.005 0.000 3.790 141 I HA -0.029 4.139 4.170 -0.002 0.000 0.305 141 I C 0.372 176.517 176.117 0.046 0.000 1.253 141 I CA 0.068 61.374 61.300 0.010 0.000 1.355 141 I CB 0.326 38.342 38.000 0.026 0.000 1.137 141 I HN 0.165 nan 8.210 nan 0.000 0.435 142 Q N 1.434 121.274 119.800 0.066 0.000 2.443 142 Q HA -0.161 4.177 4.340 -0.002 0.000 0.337 142 Q C -2.174 173.830 176.000 0.008 0.000 1.401 142 Q CA -0.295 55.537 55.803 0.048 0.000 0.943 142 Q CB -1.580 27.189 28.738 0.052 0.000 1.177 142 Q HN 0.342 nan 8.270 nan 0.000 0.394 143 P HA -0.023 nan 4.420 nan 0.000 0.272 143 P C 0.089 177.336 177.300 -0.088 0.000 1.223 143 P CA -0.064 63.006 63.100 -0.050 0.000 0.784 143 P CB 0.708 32.375 31.700 -0.056 0.000 0.923 144 D N -0.087 120.272 120.400 -0.068 0.000 2.183 144 D HA 0.014 4.653 4.640 -0.002 0.000 0.203 144 D C 0.416 176.665 176.300 -0.086 0.000 0.969 144 D CA 1.347 55.305 54.000 -0.070 0.000 0.842 144 D CB 0.343 41.112 40.800 -0.053 0.000 0.957 144 D HN 0.144 nan 8.370 nan 0.000 0.484 145 V N 0.086 119.949 119.914 -0.086 0.000 2.888 145 V HA 0.662 4.781 4.120 -0.002 0.000 0.309 145 V C -0.743 175.309 176.094 -0.071 0.000 1.114 145 V CA -1.073 61.185 62.300 -0.070 0.000 0.940 145 V CB 2.150 33.944 31.823 -0.050 0.000 1.021 145 V HN 0.083 nan 8.190 nan 0.000 0.426 146 A N 2.297 125.097 122.820 -0.034 0.000 2.422 146 A HA 0.807 5.126 4.320 -0.002 0.000 0.302 146 A C -0.887 176.657 177.584 -0.065 0.000 1.041 146 A CA -0.387 51.628 52.037 -0.036 0.000 0.708 146 A CB 1.537 20.627 19.000 0.151 0.000 1.257 146 A HN 0.867 nan 8.150 nan 0.000 0.414 147 C N 1.486 120.609 119.300 -0.294 0.000 2.379 147 C HA 0.869 5.328 4.460 -0.002 0.000 0.323 147 C C -0.616 174.077 174.990 -0.495 0.000 1.262 147 C CA -0.493 58.402 59.018 -0.206 0.000 1.581 147 C CB -0.506 27.169 27.740 -0.108 0.000 2.221 147 C HN 0.683 nan 8.230 nan 0.000 0.497 148 F N 0.534 120.517 119.950 0.055 0.000 2.613 148 F HA 0.640 5.165 4.527 -0.002 0.000 0.314 148 F C 0.759 176.586 175.800 0.045 0.000 1.075 148 F CA -0.433 57.601 58.000 0.058 0.000 0.945 148 F CB 1.286 40.318 39.000 0.053 0.000 1.310 148 F HN 0.726 nan 8.300 nan 0.000 0.467 149 G N 0.370 109.311 108.800 0.234 0.000 2.415 149 G HA2 0.287 4.246 3.960 -0.002 0.000 0.269 149 G HA3 0.287 4.246 3.960 -0.002 0.000 0.269 149 G C 0.195 175.183 174.900 0.147 0.000 1.209 149 G CA -0.328 44.861 45.100 0.148 0.000 0.835 149 G HN 0.850 nan 8.290 nan 0.000 0.534 150 E N 0.651 120.928 120.200 0.128 0.000 2.418 150 E HA -0.087 4.261 4.350 -0.002 0.000 0.197 150 E C 2.120 178.835 176.600 0.192 0.000 1.026 150 E CA 0.411 56.906 56.400 0.158 0.000 0.862 150 E CB 0.205 30.014 29.700 0.182 0.000 0.799 150 E HN 0.667 nan 8.360 nan 0.000 0.518 151 K N 1.246 121.726 120.400 0.133 0.000 2.113 151 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 151 K C 0.209 176.885 176.600 0.126 0.000 1.047 151 K CA 1.222 57.571 56.287 0.104 0.000 0.928 151 K CB 0.221 32.757 32.500 0.059 0.000 0.716 151 K HN -0.047 nan 8.250 nan 0.000 0.446 152 D N 0.512 120.998 120.400 0.143 0.000 2.557 152 D HA -0.013 4.626 4.640 -0.002 0.000 0.236 152 D C -0.178 176.225 176.300 0.170 0.000 1.154 152 D CA -0.137 53.958 54.000 0.157 0.000 0.985 152 D CB 0.504 41.398 40.800 0.156 0.000 1.010 152 D HN 0.255 nan 8.370 nan 0.000 0.516 153 Y N 1.836 122.172 120.300 0.060 0.000 2.163 153 Y HA -0.218 4.331 4.550 -0.002 0.000 0.288 153 Y C 2.518 178.422 175.900 0.007 0.000 1.136 153 Y CA 1.712 59.832 58.100 0.034 0.000 1.147 153 Y CB 0.362 38.839 38.460 0.028 0.000 0.987 153 Y HN 0.203 nan 8.280 nan 0.000 0.509 154 Q N -0.032 119.883 119.800 0.191 0.000 2.172 154 Q HA -0.263 4.076 4.340 -0.002 0.000 0.200 154 Q C 2.347 178.265 176.000 -0.135 0.000 0.964 154 Q CA 1.558 57.376 55.803 0.025 0.000 0.855 154 Q CB -0.176 28.605 28.738 0.072 0.000 0.918 154 Q HN 0.673 nan 8.270 nan 0.000 0.444 155 Q N -0.009 119.820 119.800 0.048 0.000 2.096 155 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 155 Q C 2.029 177.912 176.000 -0.195 0.000 0.982 155 Q CA 1.444 57.258 55.803 0.018 0.000 0.850 155 Q CB -0.132 28.727 28.738 0.202 0.000 0.901 155 Q HN 0.437 nan 8.270 nan 0.000 0.422 156 L N 0.640 121.745 121.223 -0.197 0.000 2.056 156 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 156 L C 2.264 178.965 176.870 -0.282 0.000 1.078 156 L CA 2.198 56.870 54.840 -0.280 0.000 0.749 156 L CB -1.072 40.852 42.059 -0.225 0.000 0.901 156 L HN 0.290 nan 8.230 nan 0.000 0.433 157 A N -0.607 122.043 122.820 -0.284 0.000 1.908 157 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 157 A C 2.359 179.810 177.584 -0.222 0.000 1.181 157 A CA 2.049 53.943 52.037 -0.238 0.000 0.627 157 A CB -1.000 17.871 19.000 -0.215 0.000 0.818 157 A HN 0.533 nan 8.150 nan 0.000 0.445 158 L N -0.429 120.623 121.223 -0.286 0.000 2.056 158 L HA -0.121 4.217 4.340 -0.002 0.000 0.207 158 L C 2.325 179.068 176.870 -0.213 0.000 1.078 158 L CA 1.612 56.275 54.840 -0.296 0.000 0.749 158 L CB -0.250 41.523 42.059 -0.477 0.000 0.901 158 L HN 0.432 nan 8.230 nan 0.000 0.433 159 I N -0.480 119.939 120.570 -0.252 0.000 2.226 159 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 159 I C 2.660 178.718 176.117 -0.098 0.000 1.100 159 I CA 1.298 62.465 61.300 -0.222 0.000 1.374 159 I CB -0.377 37.347 38.000 -0.460 0.000 1.057 159 I HN 0.227 nan 8.210 nan 0.000 0.413 160 R N 0.712 121.141 120.500 -0.118 0.000 2.096 160 R HA -0.207 4.132 4.340 -0.002 0.000 0.235 160 R C 2.320 178.605 176.300 -0.025 0.000 1.127 160 R CA 1.412 57.480 56.100 -0.053 0.000 0.968 160 R CB -0.303 29.953 30.300 -0.073 0.000 0.861 160 R HN 0.344 nan 8.270 nan 0.000 0.440 161 K N 0.912 121.281 120.400 -0.052 0.000 2.062 161 K HA -0.103 4.215 4.320 -0.002 0.000 0.205 161 K C 2.149 178.755 176.600 0.010 0.000 1.051 161 K CA 1.133 57.402 56.287 -0.031 0.000 0.941 161 K CB -0.031 32.432 32.500 -0.061 0.000 0.719 161 K HN 0.055 nan 8.250 nan 0.000 0.440 162 M N 0.629 120.239 119.600 0.017 0.000 2.080 162 M HA -0.177 4.302 4.480 -0.002 0.000 0.260 162 M C 1.799 178.214 176.300 0.191 0.000 1.068 162 M CA 1.582 56.934 55.300 0.087 0.000 1.109 162 M CB 0.025 32.669 32.600 0.073 0.000 1.342 162 M HN 0.074 nan 8.290 nan 0.000 0.405 163 V N 0.732 120.766 119.914 0.201 0.000 2.295 163 V HA -0.261 3.857 4.120 -0.002 0.000 0.246 163 V C 2.675 178.870 176.094 0.168 0.000 1.049 163 V CA 1.964 64.431 62.300 0.278 0.000 1.024 163 V CB -1.371 30.556 31.823 0.174 0.000 0.648 163 V HN 0.661 nan 8.190 nan 0.000 0.447 164 A N -0.047 122.825 122.820 0.086 0.000 1.883 164 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 164 A C 1.974 179.580 177.584 0.036 0.000 1.186 164 A CA 2.271 54.335 52.037 0.045 0.000 0.624 164 A CB -0.695 18.317 19.000 0.020 0.000 0.822 164 A HN 0.549 nan 8.150 nan 0.000 0.444 165 D N -0.999 119.425 120.400 0.040 0.000 2.183 165 D HA -0.049 4.590 4.640 -0.002 0.000 0.203 165 D C 1.567 177.875 176.300 0.012 0.000 0.969 165 D CA 0.935 54.949 54.000 0.023 0.000 0.842 165 D CB -0.136 40.679 40.800 0.024 0.000 0.957 165 D HN 0.262 nan 8.370 nan 0.000 0.484 166 M N -0.964 118.657 119.600 0.034 0.000 2.428 166 M HA 0.260 4.738 4.480 -0.002 0.000 0.239 166 M C 1.059 177.244 176.300 -0.192 0.000 1.121 166 M CA 0.150 55.419 55.300 -0.052 0.000 1.019 166 M CB 0.134 32.741 32.600 0.012 0.000 1.485 166 M HN 0.100 nan 8.290 nan 0.000 0.484 167 G N 0.493 109.234 108.800 -0.097 0.000 2.136 167 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.242 167 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.242 167 G C -0.347 174.465 174.900 -0.148 0.000 0.989 167 G CA -0.257 44.770 45.100 -0.122 0.000 0.682 167 G HN 0.430 nan 8.290 nan 0.000 0.522 168 Y N 0.665 120.970 120.300 0.008 0.000 2.442 168 Y HA 0.391 4.940 4.550 -0.003 0.000 0.330 168 Y C 0.930 176.794 175.900 -0.060 0.000 1.129 168 Y CA -0.202 57.884 58.100 -0.022 0.000 1.365 168 Y CB 1.023 39.470 38.460 -0.022 0.000 1.233 168 Y HN 0.117 nan 8.280 nan 0.000 0.529 169 D N 4.689 125.144 120.400 0.092 0.000 2.896 169 D HA 0.258 4.896 4.640 -0.002 0.000 0.240 169 D C -0.986 175.299 176.300 -0.026 0.000 1.193 169 D CA 0.175 54.187 54.000 0.019 0.000 0.983 169 D CB -0.810 39.993 40.800 0.005 0.000 1.074 169 D HN 0.404 nan 8.370 nan 0.000 0.496 170 I N 1.258 121.791 120.570 -0.062 0.000 2.512 170 I HA 0.214 4.383 4.170 -0.002 0.000 0.287 170 I C -0.055 176.001 176.117 -0.102 0.000 1.069 170 I CA -1.191 60.011 61.300 -0.164 0.000 1.056 170 I CB 1.778 39.501 38.000 -0.461 0.000 1.229 170 I HN -0.091 nan 8.210 nan 0.000 0.429 171 N N 6.796 125.453 118.700 -0.071 0.000 2.475 171 N HA 0.263 5.001 4.740 -0.002 0.000 0.267 171 N C -0.960 174.550 175.510 0.000 0.000 1.169 171 N CA 0.005 53.039 53.050 -0.028 0.000 0.947 171 N CB 0.706 39.180 38.487 -0.022 0.000 1.061 171 N HN 0.347 nan 8.380 nan 0.000 0.466 172 I N 4.198 124.791 120.570 0.039 0.000 2.339 172 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 172 I C -0.345 175.838 176.117 0.109 0.000 0.994 172 I CA -0.782 60.591 61.300 0.121 0.000 1.191 172 I CB 0.931 39.003 38.000 0.121 0.000 1.343 172 I HN 0.171 nan 8.210 nan 0.000 0.458 173 V N 5.180 125.184 119.914 0.149 0.000 2.495 173 V HA 0.705 4.823 4.120 -0.002 0.000 0.298 173 V C 0.529 176.707 176.094 0.140 0.000 1.031 173 V CA -0.636 61.723 62.300 0.098 0.000 0.871 173 V CB 2.017 33.871 31.823 0.052 0.000 0.988 173 V HN 0.894 nan 8.190 nan 0.000 0.432 174 G N 3.065 111.921 108.800 0.095 0.000 2.343 174 G HA2 0.604 4.563 3.960 -0.002 0.000 0.319 174 G HA3 0.604 4.563 3.960 -0.002 0.000 0.319 174 G C -1.038 173.908 174.900 0.077 0.000 1.126 174 G CA -0.386 44.771 45.100 0.095 0.000 0.889 174 G HN 0.545 nan 8.290 nan 0.000 0.457 175 V N 4.193 124.158 119.914 0.085 0.000 2.495 175 V HA 0.363 4.481 4.120 -0.002 0.000 0.298 175 V C -2.066 174.073 176.094 0.076 0.000 1.031 175 V CA -1.712 60.629 62.300 0.068 0.000 0.871 175 V CB 2.282 34.136 31.823 0.053 0.000 0.988 175 V HN 0.572 nan 8.190 nan 0.000 0.432 176 P HA 0.144 nan 4.420 nan 0.000 0.269 176 P C -0.038 177.306 177.300 0.073 0.000 1.215 176 P CA -0.021 63.127 63.100 0.081 0.000 0.780 176 P CB 0.247 31.990 31.700 0.072 0.000 0.898 177 T N 1.329 115.932 114.554 0.081 0.000 2.916 177 T HA 0.162 4.511 4.350 -0.002 0.000 0.303 177 T C 0.278 175.010 174.700 0.054 0.000 1.025 177 T CA -0.117 62.020 62.100 0.062 0.000 1.142 177 T CB -0.003 68.903 68.868 0.063 0.000 0.947 177 T HN 0.037 nan 8.240 nan 0.000 0.544 178 V N 4.866 124.799 119.914 0.031 0.000 2.539 178 V HA 0.466 4.585 4.120 -0.002 0.000 0.292 178 V C 0.491 176.583 176.094 -0.003 0.000 1.045 178 V CA -0.674 61.641 62.300 0.026 0.000 0.945 178 V CB 1.391 33.232 31.823 0.031 0.000 0.993 178 V HN 0.736 nan 8.190 nan 0.000 0.464 179 R N 1.970 122.484 120.500 0.023 0.000 2.803 179 R HA 0.777 5.116 4.340 -0.002 0.000 0.276 179 R C -0.184 176.126 176.300 0.017 0.000 0.978 179 R CA -0.605 55.509 56.100 0.024 0.000 0.939 179 R CB 1.988 32.349 30.300 0.101 0.000 1.179 179 R HN 0.835 nan 8.270 nan 0.000 0.472 180 A N 1.472 124.294 122.820 0.003 0.000 2.366 180 A HA 0.085 4.404 4.320 -0.002 0.000 0.250 180 A C 0.795 178.403 177.584 0.040 0.000 1.099 180 A CA 0.006 52.050 52.037 0.012 0.000 0.794 180 A CB 0.321 19.321 19.000 0.000 0.000 1.056 180 A HN 0.734 nan 8.150 nan 0.000 0.499 181 K N 0.184 120.606 120.400 0.036 0.000 2.147 181 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 181 K C 0.798 177.432 176.600 0.057 0.000 1.049 181 K CA 1.736 58.048 56.287 0.042 0.000 0.936 181 K CB -0.208 32.311 32.500 0.031 0.000 0.722 181 K HN 0.882 nan 8.250 nan 0.000 0.446 182 D N -1.014 119.421 120.400 0.057 0.000 2.349 182 D HA 0.023 4.662 4.640 -0.002 0.000 0.224 182 D C 1.126 177.495 176.300 0.114 0.000 1.029 182 D CA 0.807 54.851 54.000 0.073 0.000 0.879 182 D CB 0.244 41.076 40.800 0.052 0.000 0.906 182 D HN 0.279 nan 8.370 nan 0.000 0.528 183 G N -0.194 108.688 108.800 0.137 0.000 2.232 183 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.226 183 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.226 183 G C -0.007 174.934 174.900 0.067 0.000 0.996 183 G CA -0.044 45.188 45.100 0.221 0.000 0.626 183 G HN 0.459 nan 8.290 nan 0.000 0.509 184 L N 2.447 123.679 121.223 0.015 0.000 2.513 184 L HA 0.663 5.001 4.340 -0.002 0.000 0.272 184 L C 1.056 177.894 176.870 -0.053 0.000 1.187 184 L CA 0.294 55.111 54.840 -0.038 0.000 0.895 184 L CB 0.368 42.413 42.059 -0.025 0.000 1.147 184 L HN 1.020 nan 8.230 nan 0.000 0.483 185 A N 6.603 129.372 122.820 -0.085 0.000 2.524 185 A HA 0.251 4.570 4.320 -0.002 0.000 0.250 185 A C 0.082 177.576 177.584 -0.149 0.000 1.078 185 A CA -0.311 51.670 52.037 -0.094 0.000 0.761 185 A CB -0.505 18.439 19.000 -0.092 0.000 1.012 185 A HN 0.786 nan 8.150 nan 0.000 0.500 186 L N 2.480 123.567 121.223 -0.225 0.000 2.453 186 L HA 0.385 4.724 4.340 -0.002 0.000 0.272 186 L C 0.796 177.343 176.870 -0.539 0.000 1.182 186 L CA 0.311 54.875 54.840 -0.459 0.000 0.858 186 L CB 0.812 42.459 42.059 -0.686 0.000 1.120 186 L HN 0.788 nan 8.230 nan 0.000 0.474 187 S N 0.634 116.078 115.700 -0.427 0.000 2.542 187 S HA 0.199 4.668 4.470 -0.002 0.000 0.276 187 S C 0.469 175.048 174.600 -0.034 0.000 1.148 187 S CA -0.581 57.537 58.200 -0.136 0.000 0.886 187 S CB 1.779 64.918 63.200 -0.100 0.000 1.109 187 S HN 0.564 nan 8.310 nan 0.000 0.458 188 S N 2.714 118.475 115.700 0.101 0.000 2.419 188 S HA -0.076 4.393 4.470 -0.002 0.000 0.235 188 S C 1.680 176.089 174.600 -0.318 0.000 1.019 188 S CA 1.081 59.246 58.200 -0.058 0.000 0.982 188 S CB -0.259 62.882 63.200 -0.098 0.000 0.789 188 S HN 0.709 nan 8.310 nan 0.000 0.490 189 R N 1.497 121.779 120.500 -0.364 0.000 2.237 189 R HA 0.091 4.430 4.340 -0.002 0.000 0.219 189 R C 1.479 177.540 176.300 -0.399 0.000 1.080 189 R CA 0.638 56.350 56.100 -0.647 0.000 0.995 189 R CB -0.263 29.758 30.300 -0.466 0.000 0.875 189 R HN 0.303 nan 8.270 nan 0.000 0.462 190 N N 0.414 118.993 118.700 -0.202 0.000 2.289 190 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 190 N C 1.713 177.197 175.510 -0.043 0.000 1.016 190 N CA 1.399 54.391 53.050 -0.098 0.000 0.872 190 N CB -0.431 38.006 38.487 -0.084 0.000 0.973 190 N HN 0.343 nan 8.380 nan 0.000 0.433 191 G N -0.509 108.257 108.800 -0.056 0.000 2.509 191 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 191 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 191 G C 0.943 175.941 174.900 0.163 0.000 1.124 191 G CA 0.226 45.347 45.100 0.034 0.000 0.776 191 G HN 0.267 nan 8.290 nan 0.000 0.547 192 Y N 0.457 120.739 120.300 -0.031 0.000 2.421 192 Y HA 0.155 4.704 4.550 -0.002 0.000 0.292 192 Y C 1.701 177.584 175.900 -0.027 0.000 1.136 192 Y CA -0.708 57.376 58.100 -0.026 0.000 1.255 192 Y CB -0.679 37.780 38.460 -0.002 0.000 0.991 192 Y HN 0.038 nan 8.280 nan 0.000 0.552 193 L N 0.905 122.203 121.223 0.125 0.000 2.426 193 L HA 0.127 4.466 4.340 -0.002 0.000 0.271 193 L C 1.121 178.003 176.870 0.022 0.000 1.169 193 L CA -0.368 54.502 54.840 0.050 0.000 0.836 193 L CB 0.467 42.537 42.059 0.019 0.000 1.112 193 L HN 0.075 nan 8.230 nan 0.000 0.465 194 T N -1.936 112.617 114.554 -0.003 0.000 2.766 194 T HA 0.022 4.371 4.350 -0.002 0.000 0.295 194 T C 0.929 175.622 174.700 -0.013 0.000 1.024 194 T CA -0.514 61.579 62.100 -0.012 0.000 1.018 194 T CB 1.114 69.968 68.868 -0.024 0.000 1.002 194 T HN 0.656 nan 8.240 nan 0.000 0.532 195 E N 0.384 120.578 120.200 -0.011 0.000 2.118 195 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 195 E C 2.029 178.619 176.600 -0.016 0.000 0.992 195 E CA 1.559 57.953 56.400 -0.010 0.000 0.804 195 E CB -0.239 29.456 29.700 -0.007 0.000 0.741 195 E HN 0.687 nan 8.360 nan 0.000 0.458 196 E N 0.391 120.577 120.200 -0.023 0.000 2.072 196 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 196 E C 2.114 178.687 176.600 -0.045 0.000 0.985 196 E CA 1.083 57.465 56.400 -0.030 0.000 0.801 196 E CB -0.267 29.413 29.700 -0.033 0.000 0.750 196 E HN 0.483 nan 8.360 nan 0.000 0.452 197 E N 0.626 120.792 120.200 -0.055 0.000 2.110 197 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 197 E C 2.117 178.674 176.600 -0.072 0.000 0.988 197 E CA 0.905 57.252 56.400 -0.088 0.000 0.804 197 E CB -0.064 29.586 29.700 -0.083 0.000 0.745 197 E HN -0.076 nan 8.360 nan 0.000 0.458 198 R N 0.981 121.459 120.500 -0.037 0.000 2.159 198 R HA -0.146 4.192 4.340 -0.002 0.000 0.237 198 R C 1.852 178.145 176.300 -0.013 0.000 1.131 198 R CA 1.364 57.452 56.100 -0.020 0.000 0.982 198 R CB -0.065 30.230 30.300 -0.010 0.000 0.868 198 R HN 0.094 nan 8.270 nan 0.000 0.453 199 Q N -0.365 119.425 119.800 -0.017 0.000 2.378 199 Q HA 0.055 4.393 4.340 -0.002 0.000 0.205 199 Q C 1.976 177.975 176.000 -0.002 0.000 0.954 199 Q CA 0.950 56.750 55.803 -0.006 0.000 0.901 199 Q CB 0.165 28.899 28.738 -0.006 0.000 0.981 199 Q HN 0.453 nan 8.270 nan 0.000 0.483 200 I N 0.067 120.619 120.570 -0.030 0.000 2.703 200 I HA -0.078 4.091 4.170 -0.002 0.000 0.259 200 I C 2.137 178.283 176.117 0.048 0.000 1.151 200 I CA 0.563 61.845 61.300 -0.030 0.000 1.470 200 I CB -0.258 37.649 38.000 -0.156 0.000 1.112 200 I HN -0.009 nan 8.210 nan 0.000 0.437 201 A N 1.871 124.706 122.820 0.025 0.000 1.948 201 A HA -0.141 4.177 4.320 -0.002 0.000 0.220 201 A C -0.138 177.556 177.584 0.183 0.000 1.177 201 A CA 1.718 53.847 52.037 0.155 0.000 0.636 201 A CB -1.900 17.137 19.000 0.061 0.000 0.815 201 A HN 0.266 nan 8.150 nan 0.000 0.449 202 P HA -0.156 nan 4.420 nan 0.000 0.223 202 P C 1.202 178.523 177.300 0.034 0.000 1.144 202 P CA 0.939 64.066 63.100 0.044 0.000 0.783 202 P CB -0.061 31.670 31.700 0.051 0.000 0.771 203 Q N -1.081 118.791 119.800 0.119 0.000 2.291 203 Q HA -0.122 4.217 4.340 -0.002 0.000 0.206 203 Q C 1.984 177.922 176.000 -0.103 0.000 0.976 203 Q CA 0.829 56.676 55.803 0.075 0.000 0.875 203 Q CB -0.956 27.906 28.738 0.207 0.000 0.927 203 Q HN 0.297 nan 8.270 nan 0.000 0.450 204 L N 1.211 122.321 121.223 -0.189 0.000 1.994 204 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 204 L C 2.374 178.994 176.870 -0.415 0.000 1.071 204 L CA 2.393 56.968 54.840 -0.442 0.000 0.745 204 L CB -0.969 40.823 42.059 -0.445 0.000 0.892 204 L HN 0.245 nan 8.230 nan 0.000 0.431 205 S N -1.100 114.324 115.700 -0.460 0.000 2.368 205 S HA -0.236 4.233 4.470 -0.002 0.000 0.225 205 S C 2.008 176.155 174.600 -0.755 0.000 1.030 205 S CA 1.252 58.931 58.200 -0.869 0.000 0.999 205 S CB -0.659 61.879 63.200 -1.102 0.000 0.844 205 S HN 0.514 nan 8.310 nan 0.000 0.459 206 K N 1.011 121.245 120.400 -0.276 0.000 2.032 206 K HA 0.010 4.329 4.320 -0.002 0.000 0.209 206 K C 2.134 178.727 176.600 -0.012 0.000 1.048 206 K CA 1.804 58.103 56.287 0.021 0.000 0.927 206 K CB -0.503 32.032 32.500 0.059 0.000 0.712 206 K HN 0.431 nan 8.250 nan 0.000 0.441 207 I N 0.928 121.430 120.570 -0.114 0.000 2.252 207 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 207 I C 2.658 178.701 176.117 -0.123 0.000 1.102 207 I CA 0.971 62.205 61.300 -0.109 0.000 1.385 207 I CB -0.142 37.762 38.000 -0.161 0.000 1.064 207 I HN 0.247 nan 8.210 nan 0.000 0.414 208 M N 0.159 119.618 119.600 -0.235 0.000 2.080 208 M HA -0.257 4.222 4.480 -0.002 0.000 0.260 208 M C 2.146 178.405 176.300 -0.069 0.000 1.068 208 M CA 2.104 57.264 55.300 -0.234 0.000 1.109 208 M CB -0.185 32.164 32.600 -0.419 0.000 1.342 208 M HN 0.250 nan 8.290 nan 0.000 0.405 209 W N 0.234 121.505 121.300 -0.049 0.000 2.402 209 W HA 0.036 4.694 4.660 -0.002 0.000 0.286 209 W C 2.651 179.150 176.519 -0.033 0.000 1.221 209 W CA 1.127 58.449 57.345 -0.037 0.000 1.257 209 W CB -1.298 28.144 29.460 -0.030 0.000 1.120 209 W HN 0.420 nan 8.180 nan 0.000 0.551 210 A N 0.259 123.183 122.820 0.172 0.000 1.902 210 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 210 A C 2.112 179.728 177.584 0.052 0.000 1.181 210 A CA 1.423 53.512 52.037 0.087 0.000 0.623 210 A CB -1.019 18.009 19.000 0.048 0.000 0.818 210 A HN 0.238 nan 8.150 nan 0.000 0.443 211 L N -0.709 120.533 121.223 0.032 0.000 2.046 211 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 211 L C 2.900 179.788 176.870 0.030 0.000 1.077 211 L CA 1.381 56.228 54.840 0.012 0.000 0.747 211 L CB -0.382 41.667 42.059 -0.018 0.000 0.896 211 L HN 0.420 nan 8.230 nan 0.000 0.432 212 A N -0.595 122.265 122.820 0.066 0.000 1.940 212 A HA -0.214 4.104 4.320 -0.002 0.000 0.219 212 A C 2.073 179.687 177.584 0.049 0.000 1.176 212 A CA 1.652 53.733 52.037 0.074 0.000 0.631 212 A CB -0.431 18.658 19.000 0.148 0.000 0.814 212 A HN 0.470 nan 8.150 nan 0.000 0.446 213 E N 0.205 120.437 120.200 0.052 0.000 2.106 213 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 213 E C 1.929 178.533 176.600 0.007 0.000 0.984 213 E CA 1.136 57.549 56.400 0.022 0.000 0.806 213 E CB -0.303 29.410 29.700 0.023 0.000 0.750 213 E HN 0.667 nan 8.360 nan 0.000 0.458 214 K N 0.135 120.541 120.400 0.009 0.000 2.097 214 K HA -0.032 4.287 4.320 -0.002 0.000 0.206 214 K C 2.231 178.827 176.600 -0.007 0.000 1.049 214 K CA 1.245 57.531 56.287 -0.002 0.000 0.933 214 K CB -0.115 32.385 32.500 -0.001 0.000 0.717 214 K HN 0.119 nan 8.250 nan 0.000 0.442 215 M N -0.021 119.578 119.600 -0.001 0.000 2.254 215 M HA -0.061 4.418 4.480 -0.002 0.000 0.265 215 M C 2.355 178.649 176.300 -0.010 0.000 1.066 215 M CA 1.095 56.393 55.300 -0.003 0.000 1.123 215 M CB -0.235 32.367 32.600 0.004 0.000 1.388 215 M HN 0.158 nan 8.290 nan 0.000 0.425 216 A N 0.606 123.421 122.820 -0.009 0.000 1.972 216 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 216 A C 1.979 179.533 177.584 -0.049 0.000 1.169 216 A CA 1.259 53.284 52.037 -0.020 0.000 0.635 216 A CB -0.771 18.220 19.000 -0.015 0.000 0.810 216 A HN 0.484 nan 8.150 nan 0.000 0.446 217 L N -1.589 119.606 121.223 -0.047 0.000 2.599 217 L HA 0.208 4.547 4.340 -0.002 0.000 0.230 217 L C 1.633 178.457 176.870 -0.077 0.000 1.141 217 L CA 0.582 55.381 54.840 -0.069 0.000 0.877 217 L CB 0.019 42.050 42.059 -0.046 0.000 1.009 217 L HN 0.592 nan 8.230 nan 0.000 0.447 218 G N -0.314 108.451 108.800 -0.058 0.000 2.184 218 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.206 218 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.206 218 G C 0.134 175.020 174.900 -0.025 0.000 0.995 218 G CA -0.209 44.863 45.100 -0.047 0.000 0.651 218 G HN 0.290 nan 8.290 nan 0.000 0.511 219 E N 0.756 120.944 120.200 -0.020 0.000 2.384 219 E HA 0.555 4.904 4.350 -0.002 0.000 0.266 219 E C 1.297 177.893 176.600 -0.006 0.000 1.012 219 E CA -0.044 56.349 56.400 -0.012 0.000 0.901 219 E CB 0.343 30.037 29.700 -0.011 0.000 0.967 219 E HN 0.237 nan 8.360 nan 0.000 0.435 220 R N 3.059 123.556 120.500 -0.003 0.000 2.538 220 R HA 0.097 4.436 4.340 -0.002 0.000 0.372 220 R C -0.439 175.862 176.300 0.002 0.000 0.950 220 R CA -0.189 55.911 56.100 0.001 0.000 1.168 220 R CB 0.518 30.820 30.300 0.004 0.000 1.542 220 R HN 0.485 nan 8.270 nan 0.000 0.536 221 Q N 1.730 121.529 119.800 -0.001 0.000 2.664 221 Q HA 0.148 4.487 4.340 -0.002 0.000 0.223 221 Q C 1.345 177.343 176.000 -0.003 0.000 1.298 221 Q CA -0.038 55.765 55.803 -0.001 0.000 0.965 221 Q CB 0.487 29.223 28.738 -0.003 0.000 1.510 221 Q HN 0.006 nan 8.270 nan 0.000 0.567 222 I N 0.956 121.527 120.570 0.002 0.000 2.163 222 I HA -0.274 3.895 4.170 -0.002 0.000 0.243 222 I C 1.333 177.445 176.117 -0.009 0.000 1.085 222 I CA 1.266 62.566 61.300 0.000 0.000 1.347 222 I CB -0.632 37.376 38.000 0.013 0.000 1.044 222 I HN 0.351 nan 8.210 nan 0.000 0.408 223 D N 0.937 121.333 120.400 -0.006 0.000 2.123 223 D HA -0.132 4.506 4.640 -0.002 0.000 0.196 223 D C 2.264 178.551 176.300 -0.022 0.000 0.992 223 D CA 1.703 55.694 54.000 -0.016 0.000 0.833 223 D CB -0.154 40.641 40.800 -0.008 0.000 0.954 223 D HN 0.339 nan 8.370 nan 0.000 0.455 224 A N 0.437 123.248 122.820 -0.016 0.000 1.898 224 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 224 A C 2.393 179.965 177.584 -0.021 0.000 1.181 224 A CA 0.769 52.796 52.037 -0.017 0.000 0.620 224 A CB -0.739 18.255 19.000 -0.011 0.000 0.819 224 A HN 0.192 nan 8.150 nan 0.000 0.442 225 L N -0.663 120.547 121.223 -0.021 0.000 2.042 225 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 225 L C 2.529 179.376 176.870 -0.038 0.000 1.076 225 L CA 1.232 56.057 54.840 -0.024 0.000 0.749 225 L CB -0.500 41.547 42.059 -0.020 0.000 0.893 225 L HN 0.369 nan 8.230 nan 0.000 0.432 226 L N -1.076 120.119 121.223 -0.046 0.000 2.156 226 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 226 L C 2.669 179.496 176.870 -0.071 0.000 1.095 226 L CA 0.566 55.364 54.840 -0.070 0.000 0.770 226 L CB -0.433 41.572 42.059 -0.091 0.000 0.914 226 L HN 0.224 nan 8.230 nan 0.000 0.439 227 E N 0.215 120.383 120.200 -0.054 0.000 2.110 227 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 227 E C 1.989 178.565 176.600 -0.039 0.000 0.988 227 E CA 1.158 57.531 56.400 -0.045 0.000 0.804 227 E CB 0.083 29.763 29.700 -0.033 0.000 0.745 227 E HN 0.347 nan 8.360 nan 0.000 0.458 228 E N 0.624 120.803 120.200 -0.035 0.000 2.106 228 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 228 E C 1.821 178.397 176.600 -0.039 0.000 0.984 228 E CA 1.320 57.702 56.400 -0.030 0.000 0.806 228 E CB -0.282 29.404 29.700 -0.023 0.000 0.750 228 E HN 0.164 nan 8.360 nan 0.000 0.458 229 A N 0.832 123.620 122.820 -0.054 0.000 1.902 229 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 229 A C 2.447 179.980 177.584 -0.085 0.000 1.181 229 A CA 2.084 54.075 52.037 -0.077 0.000 0.623 229 A CB -1.016 17.926 19.000 -0.097 0.000 0.818 229 A HN 0.385 nan 8.150 nan 0.000 0.443 230 A N -0.217 122.557 122.820 -0.077 0.000 1.902 230 A HA 0.185 4.503 4.320 -0.002 0.000 0.217 230 A C 2.486 180.050 177.584 -0.035 0.000 1.181 230 A CA 2.009 54.006 52.037 -0.066 0.000 0.623 230 A CB -0.936 18.026 19.000 -0.063 0.000 0.818 230 A HN 1.021 nan 8.150 nan 0.000 0.443 231 A N -0.759 122.044 122.820 -0.028 0.000 1.898 231 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 231 A C 2.119 179.702 177.584 -0.002 0.000 1.181 231 A CA 1.638 53.669 52.037 -0.010 0.000 0.620 231 A CB -0.561 18.432 19.000 -0.011 0.000 0.819 231 A HN 0.630 nan 8.150 nan 0.000 0.442 232 Q N -0.370 119.422 119.800 -0.014 0.000 2.061 232 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 232 Q C 2.094 178.099 176.000 0.008 0.000 0.984 232 Q CA 1.671 57.470 55.803 -0.008 0.000 0.846 232 Q CB -0.387 28.336 28.738 -0.026 0.000 0.902 232 Q HN 0.681 nan 8.270 nan 0.000 0.421 233 L N 0.188 121.393 121.223 -0.029 0.000 2.012 233 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 233 L C 2.334 179.297 176.870 0.154 0.000 1.073 233 L CA 1.068 55.908 54.840 -0.000 0.000 0.748 233 L CB -0.474 41.495 42.059 -0.151 0.000 0.891 233 L HN 0.259 nan 8.230 nan 0.000 0.431 234 L N -0.777 120.500 121.223 0.090 0.000 2.042 234 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 234 L C 2.842 179.762 176.870 0.083 0.000 1.076 234 L CA 1.338 56.234 54.840 0.093 0.000 0.749 234 L CB -0.482 41.607 42.059 0.050 0.000 0.893 234 L HN 0.175 nan 8.230 nan 0.000 0.432 235 R N -0.399 120.140 120.500 0.064 0.000 2.120 235 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 235 R C 1.930 178.268 176.300 0.063 0.000 1.123 235 R CA 1.717 57.847 56.100 0.050 0.000 0.975 235 R CB -0.318 30.004 30.300 0.036 0.000 0.866 235 R HN 0.435 nan 8.270 nan 0.000 0.446 236 V N -3.871 116.108 119.914 0.109 0.000 3.647 236 V HA 0.427 4.546 4.120 -0.002 0.000 0.279 236 V C 0.927 177.067 176.094 0.077 0.000 1.314 236 V CA 0.697 63.064 62.300 0.111 0.000 1.125 236 V CB 0.534 32.451 31.823 0.157 0.000 0.907 236 V HN 0.410 nan 8.190 nan 0.000 0.434 237 G N -0.449 108.401 108.800 0.082 0.000 2.175 237 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.182 237 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.182 237 G C -0.303 174.550 174.900 -0.077 0.000 1.003 237 G CA -0.132 44.953 45.100 -0.025 0.000 0.666 237 G HN 0.466 nan 8.290 nan 0.000 0.506 238 F N 1.015 120.977 119.950 0.021 0.000 2.368 238 F HA 0.630 5.156 4.527 -0.002 0.000 0.315 238 F C 1.026 176.860 175.800 0.056 0.000 1.145 238 F CA 0.035 58.061 58.000 0.045 0.000 1.095 238 F CB 1.433 40.450 39.000 0.028 0.000 1.286 238 F HN -0.088 nan 8.300 nan 0.000 0.530 239 T N 3.271 118.028 114.554 0.338 0.000 2.893 239 T HA 0.304 4.653 4.350 -0.002 0.000 0.324 239 T C -2.643 172.227 174.700 0.283 0.000 1.082 239 T CA -1.555 60.692 62.100 0.244 0.000 0.983 239 T CB 0.898 69.865 68.868 0.166 0.000 1.005 239 T HN 0.102 nan 8.240 nan 0.000 0.475 240 P HA 0.229 nan 4.420 nan 0.000 0.268 240 P C 0.018 177.388 177.300 0.117 0.000 1.205 240 P CA -0.279 62.871 63.100 0.084 0.000 0.771 240 P CB 0.746 32.442 31.700 -0.006 0.000 0.858 241 D N 0.902 121.346 120.400 0.074 0.000 2.507 241 D HA 0.136 4.774 4.640 -0.002 0.000 0.280 241 D C -0.084 176.185 176.300 -0.052 0.000 1.219 241 D CA -0.381 53.659 54.000 0.067 0.000 1.085 241 D CB 0.645 41.468 40.800 0.040 0.000 1.134 241 D HN 0.206 nan 8.370 nan 0.000 0.583 242 E N 0.253 120.403 120.200 -0.084 0.000 2.344 242 E HA 0.217 4.566 4.350 -0.002 0.000 0.270 242 E C -0.411 175.884 176.600 -0.508 0.000 1.021 242 E CA 0.009 56.227 56.400 -0.303 0.000 0.887 242 E CB 0.720 30.269 29.700 -0.252 0.000 0.997 242 E HN 0.271 nan 8.360 nan 0.000 0.429 243 L N 2.963 123.789 121.223 -0.662 0.000 2.330 243 L HA 0.563 4.902 4.340 -0.002 0.000 0.271 243 L C -0.367 175.996 176.870 -0.845 0.000 1.013 243 L CA -0.762 53.762 54.840 -0.526 0.000 0.816 243 L CB 0.738 42.626 42.059 -0.285 0.000 1.287 243 L HN 0.358 nan 8.230 nan 0.000 0.435 244 F N 1.517 121.442 119.950 -0.040 0.000 2.613 244 F HA 0.609 5.135 4.527 -0.002 0.000 0.310 244 F C -0.390 175.383 175.800 -0.045 0.000 1.085 244 F CA -0.583 57.398 58.000 -0.032 0.000 0.945 244 F CB 1.922 40.910 39.000 -0.020 0.000 1.298 244 F HN 0.118 nan 8.300 nan 0.000 0.455 245 I N 3.481 124.149 120.570 0.162 0.000 2.468 245 I HA 0.517 4.686 4.170 -0.002 0.000 0.285 245 I C -0.742 175.417 176.117 0.070 0.000 1.039 245 I CA -0.649 60.694 61.300 0.072 0.000 1.074 245 I CB 1.431 39.448 38.000 0.028 0.000 1.228 245 I HN 0.448 nan 8.210 nan 0.000 0.436 246 R N 3.053 123.575 120.500 0.037 0.000 2.888 246 R HA 0.348 4.686 4.340 -0.002 0.000 0.264 246 R C -0.862 175.446 176.300 0.013 0.000 1.045 246 R CA -1.004 55.110 56.100 0.024 0.000 0.962 246 R CB 1.389 31.693 30.300 0.007 0.000 1.210 246 R HN 0.561 nan 8.270 nan 0.000 0.479 247 D N 0.955 121.367 120.400 0.020 0.000 2.487 247 D HA 0.002 4.641 4.640 -0.002 0.000 0.243 247 D C 0.702 177.031 176.300 0.048 0.000 1.154 247 D CA 0.308 54.325 54.000 0.028 0.000 0.876 247 D CB 1.171 41.986 40.800 0.025 0.000 1.161 247 D HN 0.530 nan 8.370 nan 0.000 0.478 248 A N 4.308 127.163 122.820 0.060 0.000 2.015 248 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 248 A C 1.947 179.647 177.584 0.193 0.000 1.163 248 A CA 1.204 53.318 52.037 0.128 0.000 0.646 248 A CB -0.173 18.893 19.000 0.111 0.000 0.806 248 A HN 0.799 nan 8.150 nan 0.000 0.448 249 E N -0.712 119.549 120.200 0.102 0.000 2.060 249 E HA -0.111 4.238 4.350 -0.002 0.000 0.189 249 E C 1.956 178.581 176.600 0.043 0.000 0.974 249 E CA 1.510 57.950 56.400 0.066 0.000 0.808 249 E CB 0.086 29.810 29.700 0.040 0.000 0.768 249 E HN 0.689 nan 8.360 nan 0.000 0.453 250 T N -2.379 112.197 114.554 0.036 0.000 2.990 250 T HA 0.171 4.519 4.350 -0.002 0.000 0.250 250 T C 1.266 175.970 174.700 0.007 0.000 1.041 250 T CA 0.186 62.293 62.100 0.012 0.000 1.010 250 T CB 0.155 69.026 68.868 0.006 0.000 1.003 250 T HN 0.285 nan 8.240 nan 0.000 0.499 251 L N -0.506 120.735 121.223 0.029 0.000 4.696 251 L HA -0.187 4.152 4.340 -0.002 0.000 0.425 251 L C 0.036 176.892 176.870 -0.024 0.000 1.115 251 L CA 0.378 55.223 54.840 0.008 0.000 0.996 251 L CB -1.836 40.219 42.059 -0.007 0.000 2.077 251 L HN 0.415 nan 8.230 nan 0.000 0.792 252 Q N 0.078 119.872 119.800 -0.011 0.000 2.249 252 Q HA 0.442 4.781 4.340 -0.002 0.000 0.226 252 Q C -1.975 174.026 176.000 0.002 0.000 0.983 252 Q CA -1.725 54.071 55.803 -0.012 0.000 0.930 252 Q CB 0.195 28.929 28.738 -0.006 0.000 1.193 252 Q HN -0.061 nan 8.270 nan 0.000 0.508 253 P HA 0.001 nan 4.420 nan 0.000 0.268 253 P C -0.259 177.052 177.300 0.019 0.000 1.208 253 P CA 0.161 63.274 63.100 0.022 0.000 0.777 253 P CB 0.359 32.074 31.700 0.025 0.000 0.875 254 L N 1.599 122.835 121.223 0.022 0.000 2.483 254 L HA 0.211 4.550 4.340 -0.002 0.000 0.276 254 L C 1.216 178.096 176.870 0.017 0.000 1.213 254 L CA 0.728 55.580 54.840 0.019 0.000 0.843 254 L CB -0.145 41.926 42.059 0.020 0.000 1.107 254 L HN 0.528 nan 8.230 nan 0.000 0.487 255 T N -1.682 112.882 114.554 0.016 0.000 2.838 255 T HA 0.204 4.552 4.350 -0.002 0.000 0.292 255 T C 0.583 175.292 174.700 0.015 0.000 1.113 255 T CA -0.551 61.557 62.100 0.014 0.000 1.008 255 T CB 1.485 70.361 68.868 0.012 0.000 1.259 255 T HN 0.218 nan 8.240 nan 0.000 0.520 256 V N 0.551 120.473 119.914 0.013 0.000 2.594 256 V HA -0.112 4.007 4.120 -0.002 0.000 0.253 256 V C 1.602 177.705 176.094 0.015 0.000 1.069 256 V CA 2.218 64.527 62.300 0.014 0.000 1.082 256 V CB -0.923 30.907 31.823 0.013 0.000 0.680 256 V HN 0.870 nan 8.190 nan 0.000 0.469 257 D N 0.067 120.475 120.400 0.014 0.000 2.317 257 D HA 0.017 4.655 4.640 -0.002 0.000 0.211 257 D C 1.130 177.440 176.300 0.016 0.000 0.966 257 D CA 0.415 54.423 54.000 0.014 0.000 0.876 257 D CB -0.047 40.760 40.800 0.012 0.000 0.927 257 D HN 0.450 nan 8.370 nan 0.000 0.519 258 S N 1.479 117.189 115.700 0.018 0.000 2.544 258 S HA -0.003 4.466 4.470 -0.002 0.000 0.290 258 S C 1.327 175.941 174.600 0.023 0.000 1.276 258 S CA 0.025 58.238 58.200 0.020 0.000 1.075 258 S CB 1.104 64.316 63.200 0.020 0.000 0.849 258 S HN 0.160 nan 8.310 nan 0.000 0.494 259 Q N 1.258 121.072 119.800 0.025 0.000 2.350 259 Q HA 0.208 4.546 4.340 -0.002 0.000 0.225 259 Q C 0.243 176.260 176.000 0.029 0.000 0.878 259 Q CA 0.296 56.115 55.803 0.027 0.000 0.935 259 Q CB 0.544 29.297 28.738 0.025 0.000 1.099 259 Q HN 0.772 nan 8.270 nan 0.000 0.527 260 Q N -0.115 119.703 119.800 0.030 0.000 2.284 260 Q HA 0.633 4.972 4.340 -0.002 0.000 0.269 260 Q C -1.821 174.194 176.000 0.025 0.000 1.026 260 Q CA -0.355 55.466 55.803 0.031 0.000 0.831 260 Q CB 2.224 30.987 28.738 0.042 0.000 1.322 260 Q HN 0.127 nan 8.270 nan 0.000 0.419 261 A N 2.412 125.239 122.820 0.012 0.000 2.294 261 A HA 0.770 5.089 4.320 -0.002 0.000 0.330 261 A C -1.239 176.321 177.584 -0.040 0.000 1.133 261 A CA -0.581 51.454 52.037 -0.004 0.000 0.836 261 A CB 1.865 20.864 19.000 -0.000 0.000 1.190 261 A HN 0.508 nan 8.150 nan 0.000 0.492 262 V N 2.975 122.838 119.914 -0.085 0.000 2.448 262 V HA 0.500 4.618 4.120 -0.002 0.000 0.295 262 V C -0.683 175.336 176.094 -0.125 0.000 1.025 262 V CA -0.633 61.551 62.300 -0.194 0.000 0.859 262 V CB 1.189 32.715 31.823 -0.496 0.000 0.988 262 V HN 0.687 nan 8.190 nan 0.000 0.431 263 I N 7.605 128.111 120.570 -0.108 0.000 2.352 263 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 263 I C -0.424 175.640 176.117 -0.088 0.000 1.036 263 I CA 0.002 61.261 61.300 -0.068 0.000 1.336 263 I CB 0.893 38.859 38.000 -0.057 0.000 1.407 263 I HN 0.373 nan 8.210 nan 0.000 0.497 264 L N 7.541 128.751 121.223 -0.022 0.000 2.295 264 L HA 0.478 4.817 4.340 -0.002 0.000 0.281 264 L C -0.330 176.546 176.870 0.010 0.000 1.018 264 L CA -0.360 54.488 54.840 0.013 0.000 0.841 264 L CB 0.837 42.967 42.059 0.118 0.000 1.218 264 L HN 0.488 nan 8.230 nan 0.000 0.424 265 M N 3.043 122.605 119.600 -0.062 0.000 2.404 265 M HA 0.755 5.234 4.480 -0.002 0.000 0.338 265 M C -0.240 175.996 176.300 -0.108 0.000 1.150 265 M CA -0.442 54.788 55.300 -0.116 0.000 1.016 265 M CB 1.816 34.305 32.600 -0.185 0.000 1.672 265 M HN 0.598 nan 8.290 nan 0.000 0.448 266 A N 2.004 124.748 122.820 -0.127 0.000 2.517 266 A HA 0.949 5.267 4.320 -0.002 0.000 0.297 266 A C -1.429 176.066 177.584 -0.150 0.000 1.050 266 A CA -0.457 51.494 52.037 -0.143 0.000 0.694 266 A CB 1.588 20.522 19.000 -0.110 0.000 1.277 266 A HN 1.042 nan 8.150 nan 0.000 0.400 267 A N 0.789 123.514 122.820 -0.158 0.000 2.594 267 A HA 0.686 5.005 4.320 -0.002 0.000 0.296 267 A C -1.831 175.787 177.584 0.058 0.000 1.061 267 A CA -0.519 51.508 52.037 -0.018 0.000 0.689 267 A CB 0.600 19.573 19.000 -0.046 0.000 1.280 267 A HN 1.026 nan 8.150 nan 0.000 0.406 268 W N 0.723 122.120 121.300 0.161 0.000 2.315 268 W HA 0.592 5.251 4.660 -0.002 0.000 0.316 268 W C -0.248 176.360 176.519 0.148 0.000 1.211 268 W CA -0.073 57.354 57.345 0.136 0.000 1.201 268 W CB 1.560 31.064 29.460 0.072 0.000 1.184 268 W HN 0.494 nan 8.180 nan 0.000 0.544 269 L N 4.541 125.939 121.223 0.291 0.000 2.415 269 L HA 0.681 5.019 4.340 -0.002 0.000 0.268 269 L C 0.608 177.518 176.870 0.066 0.000 0.984 269 L CA 0.396 55.232 54.840 -0.007 0.000 0.853 269 L CB 0.657 42.570 42.059 -0.244 0.000 1.215 269 L HN 0.768 nan 8.230 nan 0.000 0.419 270 G N 4.553 113.372 108.800 0.031 0.000 2.622 270 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.307 270 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.307 270 G C 0.757 175.731 174.900 0.125 0.000 1.226 270 G CA 0.652 45.773 45.100 0.036 0.000 0.997 270 G HN 0.654 nan 8.290 nan 0.000 0.551 271 K N 1.429 121.898 120.400 0.115 0.000 2.426 271 K HA 0.511 4.830 4.320 -0.002 0.000 0.193 271 K C 1.082 177.918 176.600 0.394 0.000 1.028 271 K CA 0.566 56.948 56.287 0.158 0.000 1.047 271 K CB 0.378 32.851 32.500 -0.046 0.000 0.821 271 K HN 0.722 nan 8.250 nan 0.000 0.513 272 A N 1.958 125.007 122.820 0.381 0.000 2.301 272 A HA 0.341 4.660 4.320 -0.002 0.000 0.312 272 A C -0.616 177.050 177.584 0.137 0.000 1.182 272 A CA -0.526 51.713 52.037 0.337 0.000 0.826 272 A CB 0.485 19.604 19.000 0.198 0.000 1.134 272 A HN 0.188 nan 8.150 nan 0.000 0.501 273 R N 3.367 123.724 120.500 -0.237 0.000 2.239 273 R HA 0.529 4.868 4.340 -0.002 0.000 0.332 273 R C -1.396 174.686 176.300 -0.363 0.000 0.988 273 R CA -0.295 55.377 56.100 -0.715 0.000 0.859 273 R CB 0.217 29.650 30.300 -1.445 0.000 1.148 273 R HN 0.752 nan 8.270 nan 0.000 0.482 274 L N 6.571 127.659 121.223 -0.225 0.000 2.325 274 L HA 0.572 4.911 4.340 -0.002 0.000 0.279 274 L C 0.277 177.052 176.870 -0.159 0.000 1.054 274 L CA -0.968 53.791 54.840 -0.134 0.000 0.804 274 L CB 1.541 43.587 42.059 -0.021 0.000 1.200 274 L HN 0.598 nan 8.230 nan 0.000 0.436 275 I N -1.749 118.740 120.570 -0.135 0.000 2.892 275 I HA 0.777 4.946 4.170 -0.002 0.000 0.306 275 I C -1.404 174.647 176.117 -0.111 0.000 1.078 275 I CA -0.540 60.687 61.300 -0.121 0.000 1.032 275 I CB 2.502 40.447 38.000 -0.093 0.000 1.229 275 I HN 0.442 nan 8.210 nan 0.000 0.435 276 D N 1.541 121.872 120.400 -0.114 0.000 2.639 276 D HA 0.490 5.129 4.640 -0.002 0.000 0.271 276 D C -1.958 174.277 176.300 -0.108 0.000 1.254 276 D CA -0.281 53.645 54.000 -0.124 0.000 0.810 276 D CB 2.552 43.230 40.800 -0.204 0.000 1.351 276 D HN 0.969 nan 8.370 nan 0.000 0.427 277 N N -0.091 118.549 118.700 -0.099 0.000 2.823 277 N HA 0.568 5.307 4.740 -0.002 0.000 0.251 277 N C -1.873 173.594 175.510 -0.072 0.000 1.392 277 N CA -0.721 52.266 53.050 -0.105 0.000 0.864 277 N CB 1.880 40.291 38.487 -0.126 0.000 1.481 277 N HN 0.199 nan 8.380 nan 0.000 0.508 278 Q N 0.577 120.332 119.800 -0.075 0.000 2.295 278 Q HA 0.507 4.845 4.340 -0.002 0.000 0.268 278 Q C -2.049 173.934 176.000 -0.027 0.000 1.010 278 Q CA -0.413 55.400 55.803 0.017 0.000 0.856 278 Q CB 1.566 30.372 28.738 0.112 0.000 1.349 278 Q HN 0.738 nan 8.270 nan 0.000 0.412 279 L N 3.075 124.299 121.223 0.003 0.000 2.349 279 L HA 0.640 4.978 4.340 -0.002 0.000 0.275 279 L C -0.593 176.292 176.870 0.024 0.000 1.115 279 L CA -0.785 54.053 54.840 -0.004 0.000 0.820 279 L CB 1.163 43.243 42.059 0.035 0.000 1.135 279 L HN 0.445 nan 8.230 nan 0.000 0.445 280 V N 1.669 121.591 119.914 0.014 0.000 2.483 280 V HA 0.185 4.304 4.120 -0.002 0.000 0.297 280 V C -0.414 175.693 176.094 0.022 0.000 1.027 280 V CA -0.800 61.514 62.300 0.022 0.000 0.855 280 V CB 1.751 33.585 31.823 0.018 0.000 0.995 280 V HN 0.605 nan 8.190 nan 0.000 0.424 281 D N 3.779 124.194 120.400 0.025 0.000 2.371 281 D HA 0.206 4.845 4.640 -0.002 0.000 0.256 281 D C 0.708 177.026 176.300 0.030 0.000 1.193 281 D CA 0.190 54.208 54.000 0.029 0.000 0.881 281 D CB 1.367 42.185 40.800 0.030 0.000 1.143 281 D HN 0.493 nan 8.370 nan 0.000 0.473 282 L N 3.240 124.482 121.223 0.032 0.000 2.607 282 L HA 0.200 4.539 4.340 -0.002 0.000 0.228 282 L C 1.102 178.003 176.870 0.051 0.000 1.123 282 L CA -0.071 54.789 54.840 0.034 0.000 0.890 282 L CB 0.020 42.096 42.059 0.028 0.000 1.103 282 L HN 0.082 nan 8.230 nan 0.000 0.468 283 R N -0.311 120.223 120.500 0.057 0.000 2.410 283 R HA 0.464 4.803 4.340 -0.002 0.000 0.288 283 R C -0.599 175.779 176.300 0.130 0.000 1.051 283 R CA -0.299 55.843 56.100 0.070 0.000 1.021 283 R CB 0.996 31.322 30.300 0.043 0.000 1.032 283 R HN 0.038 nan 8.270 nan 0.000 0.481 284 H N 0.000 119.072 119.070 0.004 0.000 2.539 284 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 284 H CA 0.000 56.049 56.048 0.002 0.000 1.023 284 H CB 0.000 29.763 29.762 0.002 0.000 1.292 284 H HN 0.000 nan 8.280 nan 0.000 0.496