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 1r2y_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDQTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST VRTYVNTQGE AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.232 177.300 -0.113 0.000 1.155 2 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 2 P CB 0.000 31.688 31.700 -0.021 0.000 0.726 3 Q N 0.207 119.924 119.800 -0.137 0.000 2.364 3 Q HA 0.490 4.829 4.340 -0.001 0.000 0.204 3 Q C 1.059 176.962 176.000 -0.162 0.000 1.002 3 Q CA -1.029 54.715 55.803 -0.099 0.000 1.012 3 Q CB 1.238 29.991 28.738 0.025 0.000 1.188 3 Q HN 0.457 nan 8.270 nan 0.000 0.522 4 L N 0.904 121.996 121.223 -0.218 0.000 2.021 4 L HA -0.185 4.154 4.340 -0.001 0.000 0.215 4 L C -0.906 175.802 176.870 -0.271 0.000 1.074 4 L CA 1.893 56.577 54.840 -0.260 0.000 0.760 4 L CB -0.794 41.057 42.059 -0.347 0.000 0.889 4 L HN 0.512 nan 8.230 nan 0.000 0.433 5 P HA -0.140 nan 4.420 nan 0.000 0.217 5 P C 1.051 178.211 177.300 -0.234 0.000 1.150 5 P CA 1.338 64.237 63.100 -0.335 0.000 0.832 5 P CB 0.086 31.486 31.700 -0.501 0.000 0.787 6 E N -0.779 119.240 120.200 -0.302 0.000 2.046 6 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 6 E C 2.041 178.597 176.600 -0.073 0.000 0.982 6 E CA 0.847 56.993 56.400 -0.422 0.000 0.800 6 E CB -1.370 27.822 29.700 -0.846 0.000 0.756 6 E HN -0.017 nan 8.360 nan 0.000 0.449 7 V N 1.083 120.942 119.914 -0.092 0.000 2.407 7 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 7 V C 2.283 178.358 176.094 -0.032 0.000 1.055 7 V CA 1.919 64.201 62.300 -0.030 0.000 1.049 7 V CB -0.428 31.344 31.823 -0.084 0.000 0.662 7 V HN 0.206 nan 8.190 nan 0.000 0.455 8 E N 0.636 120.793 120.200 -0.073 0.000 2.106 8 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 8 E C 2.181 178.763 176.600 -0.031 0.000 0.984 8 E CA 1.978 58.335 56.400 -0.071 0.000 0.806 8 E CB -0.491 29.143 29.700 -0.108 0.000 0.750 8 E HN 0.583 nan 8.360 nan 0.000 0.458 9 T N 0.559 115.118 114.554 0.008 0.000 2.821 9 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 9 T C 1.912 176.660 174.700 0.081 0.000 1.046 9 T CA 1.230 63.369 62.100 0.064 0.000 1.139 9 T CB -0.205 68.761 68.868 0.163 0.000 0.871 9 T HN 0.147 nan 8.240 nan 0.000 0.454 10 I N 0.634 121.273 120.570 0.116 0.000 2.252 10 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 10 I C 2.857 178.988 176.117 0.023 0.000 1.102 10 I CA 1.106 62.472 61.300 0.110 0.000 1.385 10 I CB -0.304 37.805 38.000 0.181 0.000 1.064 10 I HN 0.127 nan 8.210 nan 0.000 0.414 11 R N 1.200 121.684 120.500 -0.027 0.000 2.083 11 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 11 R C 2.480 178.731 176.300 -0.081 0.000 1.137 11 R CA 1.630 57.669 56.100 -0.102 0.000 0.951 11 R CB -0.122 30.108 30.300 -0.117 0.000 0.851 11 R HN 0.279 nan 8.270 nan 0.000 0.434 12 R N -0.514 119.958 120.500 -0.047 0.000 2.081 12 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 12 R C 2.325 178.610 176.300 -0.025 0.000 1.131 12 R CA 2.039 58.116 56.100 -0.037 0.000 0.960 12 R CB -0.427 29.858 30.300 -0.024 0.000 0.856 12 R HN 0.445 nan 8.270 nan 0.000 0.436 13 T N -1.168 113.383 114.554 -0.006 0.000 3.067 13 T HA 0.003 4.353 4.350 -0.001 0.000 0.261 13 T C 1.680 176.384 174.700 0.006 0.000 1.110 13 T CA 0.404 62.507 62.100 0.005 0.000 1.113 13 T CB 0.105 68.985 68.868 0.021 0.000 0.917 13 T HN 0.072 nan 8.240 nan 0.000 0.499 14 L N 0.331 121.549 121.223 -0.008 0.000 2.221 14 L HA 0.431 4.770 4.340 -0.001 0.000 0.202 14 L C 2.078 178.928 176.870 -0.034 0.000 1.074 14 L CA 0.885 55.723 54.840 -0.005 0.000 0.795 14 L CB -0.996 41.049 42.059 -0.024 0.000 0.960 14 L HN 0.245 nan 8.230 nan 0.000 0.458 15 L N 1.719 122.897 121.223 -0.074 0.000 2.021 15 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 15 L C -0.679 176.154 176.870 -0.061 0.000 1.074 15 L CA 2.503 57.293 54.840 -0.084 0.000 0.760 15 L CB -1.965 40.037 42.059 -0.096 0.000 0.889 15 L HN 0.271 nan 8.230 nan 0.000 0.433 16 P HA -0.125 nan 4.420 nan 0.000 0.223 16 P C 1.743 179.016 177.300 -0.044 0.000 1.151 16 P CA 0.942 64.017 63.100 -0.042 0.000 0.787 16 P CB -0.027 31.655 31.700 -0.030 0.000 0.788 17 L N -0.310 120.895 121.223 -0.031 0.000 2.478 17 L HA 0.038 4.377 4.340 -0.001 0.000 0.223 17 L C 2.278 179.105 176.870 -0.071 0.000 1.140 17 L CA 1.289 56.115 54.840 -0.023 0.000 0.842 17 L CB -1.031 41.042 42.059 0.024 0.000 0.953 17 L HN 0.093 nan 8.230 nan 0.000 0.452 18 I N -6.383 114.126 120.570 -0.101 0.000 4.592 18 I HA 0.215 4.384 4.170 -0.001 0.000 0.329 18 I C 0.804 176.779 176.117 -0.237 0.000 1.309 18 I CA -0.219 60.944 61.300 -0.228 0.000 1.243 18 I CB 0.481 38.431 38.000 -0.085 0.000 1.241 18 I HN -0.216 nan 8.210 nan 0.000 0.434 19 V N 4.178 124.012 119.914 -0.134 0.000 2.720 19 V HA 0.286 4.405 4.120 -0.001 0.000 0.307 19 V C 1.478 177.496 176.094 -0.126 0.000 1.071 19 V CA 1.923 64.158 62.300 -0.107 0.000 1.199 19 V CB 0.184 31.963 31.823 -0.074 0.000 0.900 19 V HN 0.855 nan 8.190 nan 0.000 0.494 20 G N 4.615 113.351 108.800 -0.107 0.000 2.225 20 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.254 20 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.254 20 G C 0.292 175.116 174.900 -0.127 0.000 0.988 20 G CA 0.434 45.477 45.100 -0.095 0.000 0.625 20 G HN 0.738 nan 8.290 nan 0.000 0.527 21 K N 1.173 121.428 120.400 -0.243 0.000 2.174 21 K HA 0.517 4.836 4.320 -0.001 0.000 0.275 21 K C -0.251 176.282 176.600 -0.113 0.000 1.015 21 K CA 0.021 56.114 56.287 -0.324 0.000 0.933 21 K CB 0.989 32.932 32.500 -0.928 0.000 1.025 21 K HN 0.109 nan 8.250 nan 0.000 0.463 22 T N 2.969 117.559 114.554 0.061 0.000 2.767 22 T HA 0.323 4.672 4.350 -0.001 0.000 0.284 22 T C 0.470 175.376 174.700 0.343 0.000 0.973 22 T CA -0.653 61.546 62.100 0.165 0.000 0.996 22 T CB 0.460 69.386 68.868 0.097 0.000 0.927 22 T HN 0.342 nan 8.240 nan 0.000 0.456 23 I N 3.070 123.826 120.570 0.311 0.000 2.587 23 I HA 0.061 4.230 4.170 -0.001 0.000 0.284 23 I C 1.571 177.758 176.117 0.116 0.000 1.134 23 I CA 0.225 61.661 61.300 0.226 0.000 1.410 23 I CB 0.718 38.806 38.000 0.147 0.000 1.392 23 I HN 0.810 nan 8.210 nan 0.000 0.545 24 E N 3.758 124.003 120.200 0.076 0.000 2.201 24 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 24 E C -0.129 176.476 176.600 0.007 0.000 0.957 24 E CA 0.345 56.773 56.400 0.046 0.000 0.858 24 E CB 0.636 30.370 29.700 0.057 0.000 0.816 24 E HN 0.685 nan 8.360 nan 0.000 0.475 25 D N -1.133 119.252 120.400 -0.026 0.000 2.654 25 D HA 0.259 4.899 4.640 -0.001 0.000 0.231 25 D C -1.835 174.402 176.300 -0.104 0.000 1.239 25 D CA -0.575 53.395 54.000 -0.051 0.000 0.790 25 D CB 2.379 43.155 40.800 -0.040 0.000 1.480 25 D HN -0.112 nan 8.370 nan 0.000 0.442 26 V N 2.964 122.796 119.914 -0.136 0.000 2.482 26 V HA 0.536 4.655 4.120 -0.001 0.000 0.295 26 V C -0.252 175.679 176.094 -0.271 0.000 1.026 26 V CA -0.661 61.484 62.300 -0.259 0.000 0.856 26 V CB 1.578 33.263 31.823 -0.230 0.000 1.001 26 V HN 0.400 nan 8.190 nan 0.000 0.424 27 R N 4.978 125.262 120.500 -0.360 0.000 2.393 27 R HA 0.749 5.088 4.340 -0.001 0.000 0.310 27 R C -1.129 174.687 176.300 -0.806 0.000 0.968 27 R CA -0.530 55.289 56.100 -0.468 0.000 0.867 27 R CB 2.144 32.260 30.300 -0.306 0.000 1.124 27 R HN 0.593 nan 8.270 nan 0.000 0.450 28 I N 3.253 123.352 120.570 -0.785 0.000 2.389 28 I HA 0.241 4.410 4.170 -0.001 0.000 0.288 28 I C -0.182 175.513 176.117 -0.703 0.000 0.999 28 I CA -0.416 60.470 61.300 -0.691 0.000 1.129 28 I CB 1.295 39.063 38.000 -0.386 0.000 1.288 28 I HN 0.611 nan 8.210 nan 0.000 0.444 29 F N 4.018 124.025 119.950 0.096 0.000 2.704 29 F HA 0.183 4.709 4.527 -0.001 0.000 0.304 29 F C 0.526 176.493 175.800 0.279 0.000 1.094 29 F CA -0.417 57.680 58.000 0.162 0.000 1.275 29 F CB 0.301 39.415 39.000 0.191 0.000 1.073 29 F HN 0.456 nan 8.300 nan 0.000 0.586 30 W N 2.941 124.271 121.300 0.049 0.000 2.330 30 W HA 0.252 4.911 4.660 -0.002 0.000 0.286 30 W C -2.466 173.987 176.519 -0.110 0.000 1.019 30 W CA -1.759 55.551 57.345 -0.058 0.000 1.485 30 W CB 1.446 30.766 29.460 -0.233 0.000 1.457 30 W HN -0.119 nan 8.180 nan 0.000 0.359 31 P HA -0.267 nan 4.420 nan 0.000 0.217 31 P C 1.132 178.173 177.300 -0.431 0.000 1.151 31 P CA 2.216 65.069 63.100 -0.411 0.000 0.849 31 P CB 0.354 31.823 31.700 -0.385 0.000 0.787 32 N N -0.772 117.563 118.700 -0.608 0.000 2.334 32 N HA -0.154 4.585 4.740 -0.001 0.000 0.187 32 N C 1.532 176.950 175.510 -0.154 0.000 1.016 32 N CA 0.948 53.773 53.050 -0.375 0.000 0.879 32 N CB -0.979 37.273 38.487 -0.393 0.000 0.965 32 N HN 0.247 nan 8.380 nan 0.000 0.438 33 I N 0.388 120.907 120.570 -0.085 0.000 2.394 33 I HA -0.106 4.063 4.170 -0.001 0.000 0.251 33 I C 0.121 176.121 176.117 -0.196 0.000 1.136 33 I CA 0.441 61.735 61.300 -0.010 0.000 1.425 33 I CB -0.125 37.932 38.000 0.095 0.000 1.079 33 I HN 0.059 nan 8.210 nan 0.000 0.425 34 I N 2.256 122.609 120.570 -0.361 0.000 2.421 34 I HA 0.031 4.200 4.170 -0.001 0.000 0.291 34 I C 1.159 177.047 176.117 -0.381 0.000 1.089 34 I CA 0.544 61.509 61.300 -0.559 0.000 1.354 34 I CB 0.561 38.095 38.000 -0.776 0.000 1.413 34 I HN 0.228 nan 8.210 nan 0.000 0.513 35 R N 3.645 123.904 120.500 -0.402 0.000 2.195 35 R HA 0.161 4.500 4.340 -0.001 0.000 0.197 35 R C 0.417 176.597 176.300 -0.200 0.000 0.990 35 R CA 0.499 56.391 56.100 -0.346 0.000 1.048 35 R CB 0.152 30.121 30.300 -0.551 0.000 0.997 35 R HN 0.613 nan 8.270 nan 0.000 0.502 36 H N 0.634 119.515 119.070 -0.314 0.000 3.128 36 H HA 0.260 4.815 4.556 -0.001 0.000 0.336 36 H C -2.853 172.457 175.328 -0.031 0.000 1.026 36 H CA -1.803 54.163 56.048 -0.135 0.000 1.376 36 H CB 2.900 32.604 29.762 -0.096 0.000 1.882 36 H HN -0.180 nan 8.280 nan 0.000 0.479 37 P HA 0.052 nan 4.420 nan 0.000 0.271 37 P C 0.736 177.882 177.300 -0.257 0.000 1.218 37 P CA -0.315 62.415 63.100 -0.617 0.000 0.780 37 P CB 1.673 33.136 31.700 -0.394 0.000 0.901 38 R N 1.917 122.289 120.500 -0.212 0.000 2.105 38 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 38 R C 0.535 176.745 176.300 -0.150 0.000 1.135 38 R CA 1.352 57.364 56.100 -0.147 0.000 0.967 38 R CB -1.256 28.989 30.300 -0.091 0.000 0.861 38 R HN 0.470 nan 8.270 nan 0.000 0.442 39 D N -0.231 120.094 120.400 -0.124 0.000 2.342 39 D HA -0.029 4.610 4.640 -0.001 0.000 0.260 39 D C 0.710 176.955 176.300 -0.093 0.000 1.278 39 D CA 0.543 54.481 54.000 -0.103 0.000 0.910 39 D CB 0.945 41.698 40.800 -0.077 0.000 1.079 39 D HN 0.291 nan 8.370 nan 0.000 0.496 40 S N 3.098 118.717 115.700 -0.135 0.000 2.419 40 S HA -0.213 4.256 4.470 -0.001 0.000 0.235 40 S C 1.372 175.952 174.600 -0.033 0.000 1.019 40 S CA 0.913 59.026 58.200 -0.144 0.000 0.982 40 S CB -0.246 62.814 63.200 -0.233 0.000 0.789 40 S HN 0.628 nan 8.310 nan 0.000 0.490 41 E N 1.409 121.581 120.200 -0.047 0.000 2.208 41 E HA 0.041 4.390 4.350 -0.001 0.000 0.193 41 E C 2.358 178.956 176.600 -0.004 0.000 0.988 41 E CA 0.860 57.242 56.400 -0.029 0.000 0.828 41 E CB -0.320 29.355 29.700 -0.043 0.000 0.763 41 E HN 0.756 nan 8.360 nan 0.000 0.478 42 A N 1.060 123.880 122.820 0.000 0.000 1.898 42 A HA -0.118 4.202 4.320 -0.001 0.000 0.214 42 A C 1.920 179.518 177.584 0.023 0.000 1.183 42 A CA 0.581 52.615 52.037 -0.005 0.000 0.622 42 A CB -0.640 18.342 19.000 -0.031 0.000 0.824 42 A HN 0.312 nan 8.150 nan 0.000 0.444 43 F N 1.220 121.100 119.950 -0.117 0.000 2.095 43 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 43 F C 2.486 178.235 175.800 -0.084 0.000 1.104 43 F CA 1.668 59.603 58.000 -0.108 0.000 1.232 43 F CB -0.323 38.596 39.000 -0.134 0.000 0.987 43 F HN 0.254 nan 8.300 nan 0.000 0.475 44 A N 0.466 123.387 122.820 0.168 0.000 1.855 44 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 44 A C 2.406 179.958 177.584 -0.054 0.000 1.191 44 A CA 1.828 53.881 52.037 0.027 0.000 0.613 44 A CB -1.653 17.355 19.000 0.013 0.000 0.829 44 A HN 0.548 nan 8.150 nan 0.000 0.442 45 A N 0.877 123.676 122.820 -0.035 0.000 1.883 45 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 45 A C 2.243 179.797 177.584 -0.050 0.000 1.186 45 A CA 2.022 54.036 52.037 -0.038 0.000 0.624 45 A CB -0.637 18.347 19.000 -0.027 0.000 0.822 45 A HN 0.724 nan 8.150 nan 0.000 0.444 46 R N -0.852 119.607 120.500 -0.069 0.000 2.152 46 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 46 R C 1.785 178.037 176.300 -0.080 0.000 1.117 46 R CA 1.871 57.928 56.100 -0.070 0.000 0.981 46 R CB -0.448 29.804 30.300 -0.081 0.000 0.870 46 R HN 0.493 nan 8.270 nan 0.000 0.451 47 M N 0.900 120.430 119.600 -0.117 0.000 2.476 47 M HA 0.175 4.654 4.480 -0.001 0.000 0.262 47 M C 0.560 176.845 176.300 -0.025 0.000 1.111 47 M CA 0.309 55.557 55.300 -0.086 0.000 1.127 47 M CB 0.224 32.746 32.600 -0.131 0.000 1.376 47 M HN 0.039 nan 8.290 nan 0.000 0.465 48 I N 1.185 121.740 120.570 -0.024 0.000 2.741 48 I HA -0.101 4.068 4.170 -0.001 0.000 0.288 48 I C 1.343 177.467 176.117 0.012 0.000 1.192 48 I CA 0.877 62.177 61.300 0.000 0.000 1.426 48 I CB 0.215 38.210 38.000 -0.009 0.000 1.367 48 I HN 0.604 nan 8.210 nan 0.000 0.563 49 G N 4.279 113.098 108.800 0.032 0.000 2.234 49 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.235 49 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.235 49 G C 0.255 175.178 174.900 0.037 0.000 0.997 49 G CA -0.441 44.678 45.100 0.033 0.000 0.623 49 G HN 0.592 nan 8.290 nan 0.000 0.514 50 Q N 0.864 120.687 119.800 0.038 0.000 2.306 50 Q HA 0.557 4.896 4.340 -0.001 0.000 0.241 50 Q C -0.359 175.678 176.000 0.062 0.000 0.948 50 Q CA 0.318 56.144 55.803 0.037 0.000 0.886 50 Q CB 1.096 29.848 28.738 0.022 0.000 1.227 50 Q HN 0.236 nan 8.270 nan 0.000 0.457 51 T N 0.881 115.463 114.554 0.047 0.000 2.859 51 T HA 0.307 4.656 4.350 -0.001 0.000 0.281 51 T C -0.340 174.382 174.700 0.035 0.000 1.005 51 T CA -0.657 61.469 62.100 0.044 0.000 1.025 51 T CB 1.247 70.126 68.868 0.019 0.000 0.977 51 T HN 0.264 nan 8.240 nan 0.000 0.458 52 V N 4.917 124.847 119.914 0.027 0.000 2.439 52 V HA 0.174 4.293 4.120 -0.001 0.000 0.271 52 V C 1.252 177.342 176.094 -0.006 0.000 1.040 52 V CA -0.087 62.227 62.300 0.025 0.000 1.002 52 V CB 0.450 32.280 31.823 0.011 0.000 1.000 52 V HN 0.745 nan 8.190 nan 0.000 0.477 53 R N 3.224 123.726 120.500 0.004 0.000 2.254 53 R HA 0.374 4.713 4.340 -0.001 0.000 0.193 53 R C 0.720 177.008 176.300 -0.020 0.000 0.929 53 R CA 0.682 56.776 56.100 -0.010 0.000 1.038 53 R CB 0.894 31.193 30.300 -0.003 0.000 1.009 53 R HN 0.790 nan 8.270 nan 0.000 0.512 54 G N 0.412 109.201 108.800 -0.019 0.000 2.559 54 G HA2 0.463 4.422 3.960 -0.001 0.000 0.291 54 G HA3 0.463 4.422 3.960 -0.001 0.000 0.291 54 G C -2.227 172.625 174.900 -0.080 0.000 1.424 54 G CA -0.542 44.530 45.100 -0.046 0.000 0.786 54 G HN -0.013 nan 8.290 nan 0.000 0.485 55 L N 0.403 121.546 121.223 -0.133 0.000 2.491 55 L HA 0.658 4.997 4.340 -0.001 0.000 0.267 55 L C -0.364 176.388 176.870 -0.196 0.000 0.971 55 L CA -0.464 54.225 54.840 -0.251 0.000 0.857 55 L CB 1.569 43.422 42.059 -0.343 0.000 1.226 55 L HN 0.714 nan 8.230 nan 0.000 0.408 56 E N 3.359 123.452 120.200 -0.178 0.000 2.316 56 E HA 0.646 4.995 4.350 -0.001 0.000 0.258 56 E C -1.151 175.382 176.600 -0.113 0.000 0.952 56 E CA -1.116 55.215 56.400 -0.116 0.000 0.818 56 E CB 2.532 32.192 29.700 -0.067 0.000 1.260 56 E HN 0.433 nan 8.360 nan 0.000 0.416 57 R N 1.041 121.499 120.500 -0.070 0.000 2.628 57 R HA 0.514 4.853 4.340 -0.001 0.000 0.288 57 R C -1.426 174.869 176.300 -0.008 0.000 0.980 57 R CA -0.808 55.268 56.100 -0.041 0.000 0.891 57 R CB 1.481 31.744 30.300 -0.061 0.000 1.188 57 R HN 0.353 nan 8.270 nan 0.000 0.450 58 R N 2.812 123.338 120.500 0.043 0.000 2.500 58 R HA 0.391 4.730 4.340 -0.001 0.000 0.299 58 R C 0.060 176.438 176.300 0.131 0.000 1.038 58 R CA 0.753 56.885 56.100 0.054 0.000 0.903 58 R CB 1.216 31.534 30.300 0.029 0.000 1.177 58 R HN 0.915 nan 8.270 nan 0.000 0.455 59 G N 3.893 112.736 108.800 0.071 0.000 2.565 59 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.295 59 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.295 59 G C 0.106 175.013 174.900 0.012 0.000 1.165 59 G CA 0.546 45.695 45.100 0.081 0.000 0.977 59 G HN 0.570 nan 8.290 nan 0.000 0.546 60 K N 0.125 120.511 120.400 -0.024 0.000 2.372 60 K HA 0.383 4.702 4.320 -0.001 0.000 0.200 60 K C -0.164 176.149 176.600 -0.479 0.000 1.022 60 K CA -0.188 55.923 56.287 -0.293 0.000 1.125 60 K CB 0.372 32.614 32.500 -0.430 0.000 0.855 60 K HN 0.213 nan 8.250 nan 0.000 0.524 61 F N 1.135 120.987 119.950 -0.163 0.000 2.399 61 F HA 0.338 4.864 4.527 -0.002 0.000 0.334 61 F C 0.422 176.196 175.800 -0.043 0.000 1.097 61 F CA -0.988 56.959 58.000 -0.089 0.000 1.076 61 F CB 0.798 39.805 39.000 0.013 0.000 1.162 61 F HN -0.242 nan 8.300 nan 0.000 0.495 62 L N 2.744 124.077 121.223 0.184 0.000 2.334 62 L HA 0.442 4.781 4.340 -0.001 0.000 0.277 62 L C -0.188 176.727 176.870 0.075 0.000 1.075 62 L CA -0.657 54.198 54.840 0.026 0.000 0.804 62 L CB 1.514 43.545 42.059 -0.046 0.000 1.174 62 L HN 0.557 nan 8.230 nan 0.000 0.438 63 K N 3.498 123.852 120.400 -0.076 0.000 2.575 63 K HA 0.373 4.692 4.320 -0.001 0.000 0.236 63 K C -1.320 175.235 176.600 -0.075 0.000 0.976 63 K CA -0.470 55.828 56.287 0.018 0.000 0.985 63 K CB 0.601 33.114 32.500 0.022 0.000 1.198 63 K HN 0.248 nan 8.250 nan 0.000 0.464 64 F N 4.650 124.585 119.950 -0.024 0.000 2.472 64 F HA 0.210 4.736 4.527 -0.001 0.000 0.364 64 F C 0.335 176.112 175.800 -0.038 0.000 1.090 64 F CA -0.515 57.445 58.000 -0.065 0.000 1.188 64 F CB 0.596 39.522 39.000 -0.124 0.000 1.105 64 F HN 0.190 nan 8.300 nan 0.000 0.536 65 L N 5.834 127.115 121.223 0.097 0.000 2.257 65 L HA 0.378 4.717 4.340 -0.001 0.000 0.290 65 L C 0.165 177.071 176.870 0.060 0.000 1.044 65 L CA -0.235 54.642 54.840 0.062 0.000 0.810 65 L CB 0.603 42.673 42.059 0.019 0.000 1.193 65 L HN 0.686 nan 8.230 nan 0.000 0.425 66 L N 1.648 122.904 121.223 0.056 0.000 2.719 66 L HA 0.384 4.724 4.340 -0.001 0.000 0.182 66 L C 0.824 177.711 176.870 0.028 0.000 1.940 66 L CA -0.747 54.118 54.840 0.041 0.000 2.839 66 L CB 0.197 42.273 42.059 0.030 0.000 2.949 66 L HN 0.514 nan 8.230 nan 0.000 0.669 67 D N -0.540 119.874 120.400 0.023 0.000 2.429 67 D HA -0.036 4.603 4.640 -0.001 0.000 0.242 67 D C 1.894 178.206 176.300 0.019 0.000 1.076 67 D CA 0.778 54.789 54.000 0.018 0.000 0.955 67 D CB 0.139 40.949 40.800 0.016 0.000 1.076 67 D HN 0.277 nan 8.370 nan 0.000 0.448 68 R N 0.745 121.257 120.500 0.020 0.000 2.128 68 R HA -0.014 4.326 4.340 -0.001 0.000 0.211 68 R C -0.334 175.987 176.300 0.035 0.000 1.067 68 R CA 0.577 56.691 56.100 0.024 0.000 1.010 68 R CB 0.267 30.580 30.300 0.021 0.000 0.922 68 R HN 0.112 nan 8.270 nan 0.000 0.457 69 D N -0.033 120.385 120.400 0.031 0.000 2.387 69 D HA 0.438 5.077 4.640 -0.001 0.000 0.255 69 D C -1.036 175.298 176.300 0.057 0.000 1.081 69 D CA -0.273 53.754 54.000 0.044 0.000 0.994 69 D CB 1.835 42.642 40.800 0.012 0.000 1.127 69 D HN 0.248 nan 8.370 nan 0.000 0.513 70 A N 0.831 123.703 122.820 0.087 0.000 2.343 70 A HA 0.489 4.808 4.320 -0.001 0.000 0.308 70 A C -1.203 176.460 177.584 0.131 0.000 1.092 70 A CA -0.670 51.434 52.037 0.112 0.000 0.751 70 A CB 0.955 20.027 19.000 0.119 0.000 1.203 70 A HN 0.368 nan 8.150 nan 0.000 0.452 71 L N 3.843 125.161 121.223 0.158 0.000 2.262 71 L HA 0.650 4.989 4.340 -0.001 0.000 0.288 71 L C -1.254 175.810 176.870 0.323 0.000 1.035 71 L CA -0.269 54.672 54.840 0.168 0.000 0.820 71 L CB 0.343 42.403 42.059 0.002 0.000 1.204 71 L HN 0.500 nan 8.230 nan 0.000 0.424 72 I N 4.418 125.178 120.570 0.317 0.000 2.325 72 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 72 I C 0.383 176.784 176.117 0.472 0.000 1.019 72 I CA 0.419 61.939 61.300 0.365 0.000 1.302 72 I CB 1.209 39.376 38.000 0.278 0.000 1.401 72 I HN 0.669 nan 8.210 nan 0.000 0.485 73 S N 5.839 121.848 115.700 0.515 0.000 2.502 73 S HA 0.500 4.969 4.470 -0.001 0.000 0.304 73 S C -1.049 173.823 174.600 0.455 0.000 1.097 73 S CA -0.514 57.983 58.200 0.496 0.000 1.045 73 S CB 0.345 63.889 63.200 0.573 0.000 1.019 73 S HN 0.675 nan 8.310 nan 0.000 0.481 74 H N 4.483 123.729 119.070 0.294 0.000 2.539 74 H HA 0.453 5.008 4.556 -0.001 0.000 0.332 74 H C 0.367 175.779 175.328 0.139 0.000 1.031 74 H CA -0.956 55.129 56.048 0.062 0.000 1.206 74 H CB 0.847 30.557 29.762 -0.087 0.000 1.446 74 H HN 0.508 nan 8.280 nan 0.000 0.496 75 L N 3.794 125.187 121.223 0.284 0.000 2.395 75 L HA 0.058 4.397 4.340 -0.001 0.000 0.218 75 L C 1.810 178.899 176.870 0.366 0.000 1.130 75 L CA 0.988 56.044 54.840 0.360 0.000 0.826 75 L CB -1.221 40.994 42.059 0.259 0.000 0.941 75 L HN 0.766 nan 8.230 nan 0.000 0.451 76 R N -1.619 119.190 120.500 0.515 0.000 3.910 76 R HA -0.316 4.023 4.340 -0.001 0.000 0.415 76 R C 1.468 177.907 176.300 0.232 0.000 0.241 76 R CA 2.107 58.409 56.100 0.338 0.000 1.327 76 R CB -1.322 29.159 30.300 0.302 0.000 1.012 76 R HN 0.051 nan 8.270 nan 0.000 0.557 77 M N 0.347 120.078 119.600 0.219 0.000 2.357 77 M HA 0.095 4.575 4.480 -0.001 0.000 0.266 77 M C 0.746 177.084 176.300 0.065 0.000 1.095 77 M CA 1.679 57.060 55.300 0.135 0.000 1.156 77 M CB -0.502 32.186 32.600 0.147 0.000 1.365 77 M HN 0.471 nan 8.290 nan 0.000 0.447 78 E N -0.451 119.767 120.200 0.029 0.000 2.641 78 E HA 0.251 4.600 4.350 -0.001 0.000 0.224 78 E C 0.608 177.178 176.600 -0.051 0.000 0.951 78 E CA -0.002 56.377 56.400 -0.036 0.000 1.102 78 E CB 0.436 30.051 29.700 -0.141 0.000 1.091 78 E HN 0.291 nan 8.360 nan 0.000 0.507 79 G N 1.747 110.569 108.800 0.036 0.000 2.313 79 G HA2 0.240 4.199 3.960 -0.001 0.000 0.250 79 G HA3 0.240 4.199 3.960 -0.001 0.000 0.250 79 G C -0.095 174.783 174.900 -0.038 0.000 1.281 79 G CA -0.003 45.084 45.100 -0.023 0.000 0.917 79 G HN -0.145 nan 8.290 nan 0.000 0.501 80 R N 0.573 120.905 120.500 -0.279 0.000 2.771 80 R HA 0.545 4.884 4.340 -0.001 0.000 0.274 80 R C -1.365 174.826 176.300 -0.181 0.000 0.987 80 R CA -0.928 55.109 56.100 -0.104 0.000 0.908 80 R CB 1.404 31.652 30.300 -0.086 0.000 1.213 80 R HN 0.615 nan 8.270 nan 0.000 0.468 81 Y N -0.052 120.340 120.300 0.152 0.000 2.549 81 Y HA 0.852 5.401 4.550 -0.001 0.000 0.339 81 Y C -0.109 175.871 175.900 0.133 0.000 1.053 81 Y CA -0.684 57.541 58.100 0.208 0.000 1.105 81 Y CB 2.533 41.172 38.460 0.299 0.000 1.258 81 Y HN 0.694 nan 8.280 nan 0.000 0.478 82 A N 0.864 123.893 122.820 0.347 0.000 2.605 82 A HA 0.712 5.031 4.320 -0.001 0.000 0.294 82 A C -2.179 175.549 177.584 0.240 0.000 1.062 82 A CA -0.635 51.532 52.037 0.218 0.000 0.682 82 A CB 0.968 20.044 19.000 0.125 0.000 1.278 82 A HN 0.412 nan 8.150 nan 0.000 0.410 83 V N 0.687 120.716 119.914 0.191 0.000 2.555 83 V HA 0.897 5.017 4.120 -0.001 0.000 0.302 83 V C 0.449 176.633 176.094 0.150 0.000 1.038 83 V CA 0.494 62.917 62.300 0.204 0.000 0.887 83 V CB 1.176 33.112 31.823 0.188 0.000 0.991 83 V HN 1.952 nan 8.190 nan 0.000 0.434 84 A N 2.883 125.796 122.820 0.155 0.000 2.557 84 A HA 0.778 5.097 4.320 -0.001 0.000 0.292 84 A C -0.437 177.215 177.584 0.114 0.000 1.139 84 A CA -0.377 51.727 52.037 0.112 0.000 0.665 84 A CB 1.409 20.460 19.000 0.085 0.000 1.285 84 A HN 0.795 nan 8.150 nan 0.000 0.433 85 S N -0.049 115.701 115.700 0.083 0.000 2.531 85 S HA 0.418 4.887 4.470 -0.001 0.000 0.279 85 S C 1.200 175.841 174.600 0.069 0.000 1.305 85 S CA 0.237 58.482 58.200 0.076 0.000 1.058 85 S CB 0.735 63.967 63.200 0.054 0.000 0.899 85 S HN 1.951 nan 8.310 nan 0.000 0.493 86 A N 5.076 127.941 122.820 0.075 0.000 2.248 86 A HA 0.146 4.465 4.320 -0.001 0.000 0.210 86 A C 1.612 179.222 177.584 0.043 0.000 1.174 86 A CA 0.661 52.734 52.037 0.061 0.000 0.750 86 A CB -0.458 18.580 19.000 0.062 0.000 0.780 86 A HN 0.881 nan 8.150 nan 0.000 0.478 87 L N -0.926 120.321 121.223 0.039 0.000 2.529 87 L HA 0.109 4.449 4.340 -0.001 0.000 0.223 87 L C 0.545 177.426 176.870 0.018 0.000 1.113 87 L CA 0.111 54.967 54.840 0.027 0.000 0.861 87 L CB -0.043 42.032 42.059 0.027 0.000 1.012 87 L HN 0.345 nan 8.230 nan 0.000 0.461 88 E N 0.319 120.531 120.200 0.019 0.000 2.283 88 E HA 0.278 4.627 4.350 -0.001 0.000 0.271 88 E C -2.156 174.442 176.600 -0.002 0.000 1.031 88 E CA -2.029 54.376 56.400 0.008 0.000 0.868 88 E CB 0.757 30.465 29.700 0.013 0.000 1.094 88 E HN -0.091 nan 8.360 nan 0.000 0.401 89 P HA 0.025 nan 4.420 nan 0.000 0.271 89 P C -0.672 176.602 177.300 -0.043 0.000 1.218 89 P CA 0.047 63.125 63.100 -0.038 0.000 0.780 89 P CB 0.470 32.143 31.700 -0.045 0.000 0.901 90 L N 0.596 121.778 121.223 -0.068 0.000 2.472 90 L HA 0.364 4.703 4.340 -0.001 0.000 0.260 90 L C 1.436 178.251 176.870 -0.091 0.000 1.209 90 L CA -0.191 54.605 54.840 -0.073 0.000 0.817 90 L CB -0.246 41.744 42.059 -0.115 0.000 1.106 90 L HN 0.400 nan 8.230 nan 0.000 0.479 91 E N 1.695 121.844 120.200 -0.084 0.000 2.314 91 E HA 0.433 4.782 4.350 -0.001 0.000 0.262 91 E C -2.485 174.024 176.600 -0.152 0.000 1.093 91 E CA -1.915 54.428 56.400 -0.096 0.000 0.908 91 E CB -0.296 29.362 29.700 -0.069 0.000 1.091 91 E HN 0.426 nan 8.360 nan 0.000 0.425 92 P HA 0.175 nan 4.420 nan 0.000 0.271 92 P C -0.471 176.638 177.300 -0.319 0.000 1.218 92 P CA 0.420 63.328 63.100 -0.320 0.000 0.780 92 P CB 0.371 31.869 31.700 -0.336 0.000 0.901 93 H N -1.758 117.158 119.070 -0.257 0.000 2.969 93 H HA -0.110 4.445 4.556 -0.001 0.000 0.269 93 H C -0.519 174.331 175.328 -0.795 0.000 1.230 93 H CA 0.734 56.503 56.048 -0.465 0.000 1.123 93 H CB -2.555 27.019 29.762 -0.313 0.000 1.289 93 H HN 0.338 nan 8.280 nan 0.000 0.364 94 T N 1.829 116.124 114.554 -0.432 0.000 2.723 94 T HA 0.166 4.515 4.350 -0.001 0.000 0.297 94 T C 1.163 175.819 174.700 -0.074 0.000 0.925 94 T CA -0.354 61.593 62.100 -0.254 0.000 1.030 94 T CB 0.683 69.501 68.868 -0.085 0.000 0.905 94 T HN 0.338 nan 8.240 nan 0.000 0.502 95 H N 1.401 120.630 119.070 0.265 0.000 2.654 95 H HA 0.354 4.909 4.556 -0.001 0.000 0.264 95 H C 0.379 175.869 175.328 0.270 0.000 0.954 95 H CA 0.186 56.464 56.048 0.384 0.000 1.199 95 H CB 0.687 30.651 29.762 0.336 0.000 1.446 95 H HN 0.285 nan 8.280 nan 0.000 0.516 96 V N 1.146 121.246 119.914 0.311 0.000 2.851 96 V HA 0.379 4.499 4.120 -0.001 0.000 0.307 96 V C -0.666 175.449 176.094 0.034 0.000 1.129 96 V CA -0.875 61.429 62.300 0.006 0.000 0.932 96 V CB 3.076 34.902 31.823 0.005 0.000 1.024 96 V HN -0.166 nan 8.190 nan 0.000 0.426 97 V N 3.747 123.537 119.914 -0.205 0.000 2.686 97 V HA 0.579 4.698 4.120 -0.001 0.000 0.306 97 V C -1.332 174.558 176.094 -0.340 0.000 1.065 97 V CA -0.531 61.728 62.300 -0.068 0.000 0.894 97 V CB 1.972 33.854 31.823 0.098 0.000 1.004 97 V HN 0.688 nan 8.190 nan 0.000 0.424 98 F N 2.806 122.678 119.950 -0.129 0.000 2.375 98 F HA 0.509 5.035 4.527 -0.001 0.000 0.361 98 F C 0.352 175.807 175.800 -0.575 0.000 1.117 98 F CA -0.436 57.366 58.000 -0.330 0.000 1.037 98 F CB 1.322 40.087 39.000 -0.393 0.000 1.192 98 F HN 0.485 nan 8.300 nan 0.000 0.452 99 C N 5.963 125.089 119.300 -0.290 0.000 2.307 99 C HA 0.645 5.105 4.460 -0.001 0.000 0.340 99 C C -0.135 174.694 174.990 -0.268 0.000 1.275 99 C CA -0.802 58.060 59.018 -0.260 0.000 1.811 99 C CB -1.200 26.492 27.740 -0.080 0.000 2.372 99 C HN 0.623 nan 8.230 nan 0.000 0.531 100 F N 3.007 123.014 119.950 0.094 0.000 2.378 100 F HA 0.338 4.865 4.527 -0.001 0.000 0.325 100 F C 1.984 177.815 175.800 0.052 0.000 1.097 100 F CA -0.456 57.586 58.000 0.070 0.000 1.079 100 F CB 0.778 39.817 39.000 0.065 0.000 1.240 100 F HN 0.663 nan 8.300 nan 0.000 0.519 101 T N -3.329 111.379 114.554 0.256 0.000 3.098 101 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 101 T C 0.767 175.538 174.700 0.119 0.000 1.145 101 T CA 1.087 63.273 62.100 0.143 0.000 1.092 101 T CB -0.623 68.308 68.868 0.105 0.000 0.908 101 T HN 0.598 nan 8.240 nan 0.000 0.526 102 D N 0.023 120.510 120.400 0.145 0.000 2.340 102 D HA 0.271 4.910 4.640 -0.001 0.000 0.217 102 D C 1.619 177.982 176.300 0.105 0.000 1.081 102 D CA 0.361 54.420 54.000 0.098 0.000 0.842 102 D CB -0.510 40.330 40.800 0.067 0.000 0.934 102 D HN 0.511 nan 8.370 nan 0.000 0.511 103 G N 0.146 109.024 108.800 0.131 0.000 2.217 103 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.246 103 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.246 103 G C 0.462 175.443 174.900 0.136 0.000 0.990 103 G CA 0.395 45.561 45.100 0.110 0.000 0.627 103 G HN 0.839 nan 8.290 nan 0.000 0.522 104 S N 0.139 115.960 115.700 0.201 0.000 2.693 104 S HA 0.768 5.237 4.470 -0.001 0.000 0.276 104 S C -0.218 174.583 174.600 0.334 0.000 1.192 104 S CA 0.400 58.745 58.200 0.242 0.000 0.994 104 S CB 1.902 65.247 63.200 0.241 0.000 1.012 104 S HN 1.258 nan 8.310 nan 0.000 0.550 105 E N -0.255 120.121 120.200 0.295 0.000 2.392 105 E HA 0.565 4.914 4.350 -0.001 0.000 0.279 105 E C -1.766 174.984 176.600 0.250 0.000 0.964 105 E CA -1.112 55.378 56.400 0.151 0.000 0.777 105 E CB 1.105 30.838 29.700 0.056 0.000 1.249 105 E HN 0.448 nan 8.360 nan 0.000 0.449 106 L N 1.762 123.095 121.223 0.183 0.000 2.264 106 L HA 0.469 4.808 4.340 -0.001 0.000 0.289 106 L C -0.908 176.207 176.870 0.409 0.000 1.044 106 L CA -0.178 54.882 54.840 0.366 0.000 0.807 106 L CB 0.710 42.983 42.059 0.357 0.000 1.192 106 L HN 0.550 nan 8.230 nan 0.000 0.425 107 R N 4.623 125.356 120.500 0.389 0.000 2.514 107 R HA 0.357 4.697 4.340 -0.001 0.000 0.301 107 R C -1.595 174.910 176.300 0.341 0.000 0.962 107 R CA -0.657 55.635 56.100 0.320 0.000 0.882 107 R CB 1.700 32.109 30.300 0.182 0.000 1.143 107 R HN 0.641 nan 8.270 nan 0.000 0.452 108 Y N 2.900 123.280 120.300 0.135 0.000 2.334 108 Y HA 0.393 4.942 4.550 -0.001 0.000 0.336 108 Y C -0.634 175.214 175.900 -0.086 0.000 0.960 108 Y CA -0.723 57.302 58.100 -0.124 0.000 1.164 108 Y CB 0.991 39.393 38.460 -0.098 0.000 1.155 108 Y HN 0.400 nan 8.280 nan 0.000 0.478 109 R N 4.095 124.146 120.500 -0.748 0.000 2.589 109 R HA 0.359 4.698 4.340 -0.001 0.000 0.293 109 R C -1.610 174.223 176.300 -0.777 0.000 0.963 109 R CA -0.922 54.819 56.100 -0.597 0.000 0.905 109 R CB 1.457 31.564 30.300 -0.322 0.000 1.144 109 R HN 0.633 nan 8.270 nan 0.000 0.459 110 D N 2.509 122.624 120.400 -0.474 0.000 2.362 110 D HA 0.045 4.684 4.640 -0.001 0.000 0.232 110 D C 0.716 176.943 176.300 -0.121 0.000 1.329 110 D CA -0.233 53.613 54.000 -0.256 0.000 0.944 110 D CB 1.337 42.092 40.800 -0.075 0.000 1.471 110 D HN 0.203 nan 8.370 nan 0.000 0.533 111 V N 3.693 123.439 119.914 -0.281 0.000 2.278 111 V HA -0.261 3.858 4.120 -0.001 0.000 0.251 111 V C 2.292 178.130 176.094 -0.426 0.000 1.062 111 V CA 1.866 63.859 62.300 -0.512 0.000 1.038 111 V CB -0.259 31.222 31.823 -0.569 0.000 0.646 111 V HN 0.499 nan 8.190 nan 0.000 0.447 112 R N -0.594 119.637 120.500 -0.448 0.000 2.275 112 R HA 0.076 4.415 4.340 -0.001 0.000 0.199 112 R C 0.918 176.876 176.300 -0.571 0.000 0.989 112 R CA 0.141 55.829 56.100 -0.687 0.000 1.016 112 R CB -0.051 29.541 30.300 -1.180 0.000 0.918 112 R HN 0.478 nan 8.270 nan 0.000 0.473 113 K N -1.153 119.094 120.400 -0.256 0.000 3.230 113 K HA -0.206 4.113 4.320 -0.001 0.000 0.285 113 K C 0.334 177.103 176.600 0.282 0.000 1.196 113 K CA 0.765 57.019 56.287 -0.056 0.000 0.838 113 K CB -1.857 30.410 32.500 -0.389 0.000 1.262 113 K HN 0.286 nan 8.250 nan 0.000 0.492 114 F N 0.686 120.686 119.950 0.084 0.000 2.416 114 F HA 0.001 4.527 4.527 -0.001 0.000 0.296 114 F C 2.045 177.920 175.800 0.124 0.000 1.099 114 F CA -0.207 57.846 58.000 0.088 0.000 1.427 114 F CB 0.212 39.244 39.000 0.053 0.000 1.079 114 F HN 0.226 nan 8.300 nan 0.000 0.536 115 G N 0.972 110.008 108.800 0.393 0.000 2.630 115 G HA2 0.283 4.242 3.960 -0.001 0.000 0.236 115 G HA3 0.283 4.242 3.960 -0.001 0.000 0.236 115 G C -0.233 174.813 174.900 0.244 0.000 1.248 115 G CA 0.053 45.366 45.100 0.355 0.000 0.844 115 G HN 0.166 nan 8.290 nan 0.000 0.588 116 T N -1.834 112.848 114.554 0.213 0.000 2.896 116 T HA 0.727 5.076 4.350 -0.001 0.000 0.297 116 T C -0.407 174.399 174.700 0.176 0.000 1.108 116 T CA -0.936 61.259 62.100 0.158 0.000 1.004 116 T CB 1.949 70.956 68.868 0.232 0.000 1.159 116 T HN 0.423 nan 8.240 nan 0.000 0.499 117 M N 1.854 121.479 119.600 0.042 0.000 2.326 117 M HA 0.439 4.918 4.480 -0.001 0.000 0.292 117 M C -1.633 174.696 176.300 0.048 0.000 1.081 117 M CA -0.526 54.861 55.300 0.145 0.000 0.919 117 M CB 2.189 34.853 32.600 0.106 0.000 1.634 117 M HN 0.811 nan 8.290 nan 0.000 0.451 118 H N 0.849 120.057 119.070 0.231 0.000 2.600 118 H HA 0.688 5.243 4.556 -0.001 0.000 0.357 118 H C -1.223 174.109 175.328 0.006 0.000 1.106 118 H CA -0.584 55.510 56.048 0.076 0.000 1.193 118 H CB 2.056 31.815 29.762 -0.005 0.000 1.594 118 H HN 0.328 nan 8.280 nan 0.000 0.526 119 V N 4.383 124.285 119.914 -0.019 0.000 2.487 119 V HA 0.414 4.533 4.120 -0.001 0.000 0.298 119 V C -1.134 174.856 176.094 -0.173 0.000 1.028 119 V CA -0.659 61.599 62.300 -0.070 0.000 0.860 119 V CB 0.550 32.285 31.823 -0.147 0.000 0.991 119 V HN 0.671 nan 8.190 nan 0.000 0.427 120 Y N 1.501 121.888 120.300 0.146 0.000 2.644 120 Y HA 0.761 5.310 4.550 -0.001 0.000 0.338 120 Y C 0.475 176.409 175.900 0.057 0.000 1.119 120 Y CA -0.938 57.222 58.100 0.101 0.000 1.060 120 Y CB 1.605 40.079 38.460 0.023 0.000 1.294 120 Y HN 0.697 nan 8.280 nan 0.000 0.472 121 A N 0.984 123.940 122.820 0.228 0.000 2.445 121 A HA 0.204 4.523 4.320 -0.001 0.000 0.242 121 A C 1.028 178.675 177.584 0.104 0.000 1.075 121 A CA -0.286 51.824 52.037 0.121 0.000 0.777 121 A CB 0.238 19.289 19.000 0.084 0.000 1.013 121 A HN 0.944 nan 8.150 nan 0.000 0.493 122 K N 0.626 121.068 120.400 0.069 0.000 2.173 122 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 122 K C 1.420 178.034 176.600 0.024 0.000 1.046 122 K CA 2.313 58.630 56.287 0.050 0.000 0.929 122 K CB -0.097 32.423 32.500 0.034 0.000 0.720 122 K HN 0.820 nan 8.250 nan 0.000 0.453 123 E N 0.523 120.731 120.200 0.014 0.000 2.208 123 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 123 E C 1.605 178.181 176.600 -0.040 0.000 0.988 123 E CA 0.816 57.210 56.400 -0.011 0.000 0.828 123 E CB 0.070 29.765 29.700 -0.008 0.000 0.763 123 E HN 0.219 nan 8.360 nan 0.000 0.478 124 E N 0.468 120.641 120.200 -0.046 0.000 2.250 124 E HA 0.110 4.459 4.350 -0.001 0.000 0.192 124 E C 2.031 178.478 176.600 -0.255 0.000 0.986 124 E CA 0.748 57.063 56.400 -0.142 0.000 0.849 124 E CB -0.189 29.427 29.700 -0.140 0.000 0.797 124 E HN 0.251 nan 8.360 nan 0.000 0.482 125 A N 2.166 124.911 122.820 -0.124 0.000 1.903 125 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 125 A C 1.672 179.155 177.584 -0.168 0.000 1.191 125 A CA 2.095 54.078 52.037 -0.090 0.000 0.638 125 A CB -0.447 18.600 19.000 0.078 0.000 0.823 125 A HN 0.069 nan 8.150 nan 0.000 0.451 126 D N -0.996 119.328 120.400 -0.128 0.000 2.347 126 D HA -0.046 4.593 4.640 -0.001 0.000 0.215 126 D C 1.520 177.731 176.300 -0.148 0.000 0.976 126 D CA 1.051 54.976 54.000 -0.125 0.000 0.884 126 D CB -0.133 40.619 40.800 -0.080 0.000 0.915 126 D HN 0.793 nan 8.370 nan 0.000 0.526 127 R N 0.034 120.424 120.500 -0.184 0.000 2.633 127 R HA 0.292 4.631 4.340 -0.001 0.000 0.348 127 R C 0.099 176.258 176.300 -0.234 0.000 1.100 127 R CA -0.457 55.540 56.100 -0.171 0.000 1.068 127 R CB 0.604 30.825 30.300 -0.131 0.000 1.351 127 R HN -0.208 nan 8.270 nan 0.000 0.575 128 R N 0.994 121.299 120.500 -0.325 0.000 2.799 128 R HA 0.516 4.855 4.340 -0.001 0.000 0.270 128 R C -2.967 173.142 176.300 -0.318 0.000 1.010 128 R CA -2.303 53.552 56.100 -0.408 0.000 0.916 128 R CB 1.640 31.414 30.300 -0.875 0.000 1.228 128 R HN 0.026 nan 8.270 nan 0.000 0.469 129 P HA 0.203 nan 4.420 nan 0.000 0.276 129 P C -2.059 175.077 177.300 -0.272 0.000 1.244 129 P CA -1.152 61.834 63.100 -0.190 0.000 0.801 129 P CB 0.907 32.553 31.700 -0.088 0.000 1.006 130 P HA 0.137 nan 4.420 nan 0.000 0.255 130 P C 1.319 178.340 177.300 -0.464 0.000 1.248 130 P CA 0.471 63.350 63.100 -0.368 0.000 0.807 130 P CB 0.312 31.837 31.700 -0.292 0.000 1.150 131 L N -0.658 120.281 121.223 -0.473 0.000 2.240 131 L HA 0.024 4.363 4.340 -0.001 0.000 0.211 131 L C 2.688 179.429 176.870 -0.215 0.000 1.106 131 L CA 0.869 55.476 54.840 -0.389 0.000 0.793 131 L CB -1.102 40.769 42.059 -0.313 0.000 0.927 131 L HN -0.075 nan 8.230 nan 0.000 0.446 132 A N 1.301 124.006 122.820 -0.192 0.000 1.881 132 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 132 A C 2.074 179.606 177.584 -0.087 0.000 1.215 132 A CA 2.569 54.526 52.037 -0.135 0.000 0.648 132 A CB -0.736 18.183 19.000 -0.135 0.000 0.832 132 A HN 0.505 nan 8.150 nan 0.000 0.455 133 E N -0.552 119.607 120.200 -0.068 0.000 2.394 133 E HA 0.488 4.837 4.350 -0.001 0.000 0.191 133 E C 0.141 176.736 176.600 -0.009 0.000 1.044 133 E CA -0.247 56.135 56.400 -0.031 0.000 0.939 133 E CB -1.142 28.549 29.700 -0.016 0.000 1.089 133 E HN 0.558 nan 8.360 nan 0.000 0.456 134 L N 1.272 122.484 121.223 -0.018 0.000 2.426 134 L HA 0.490 4.829 4.340 -0.001 0.000 0.271 134 L C 1.455 178.337 176.870 0.019 0.000 1.169 134 L CA -0.105 54.746 54.840 0.018 0.000 0.836 134 L CB 0.555 42.625 42.059 0.019 0.000 1.112 134 L HN 0.423 nan 8.230 nan 0.000 0.465 135 G N 2.687 111.507 108.800 0.032 0.000 2.611 135 G HA2 0.301 4.261 3.960 -0.001 0.000 0.273 135 G HA3 0.301 4.261 3.960 -0.001 0.000 0.273 135 G C -2.393 172.521 174.900 0.024 0.000 1.305 135 G CA -0.783 44.334 45.100 0.029 0.000 1.010 135 G HN 0.440 nan 8.290 nan 0.000 0.509 136 P HA 0.150 nan 4.420 nan 0.000 0.272 136 P C -0.479 176.826 177.300 0.009 0.000 1.240 136 P CA -0.307 62.827 63.100 0.056 0.000 0.791 136 P CB 0.903 32.687 31.700 0.139 0.000 0.978 137 E N 2.375 122.596 120.200 0.034 0.000 2.324 137 E HA 0.059 4.408 4.350 -0.001 0.000 0.271 137 E C -1.299 175.328 176.600 0.046 0.000 1.028 137 E CA -1.632 54.774 56.400 0.011 0.000 0.890 137 E CB 0.370 30.081 29.700 0.019 0.000 1.004 137 E HN 0.360 nan 8.360 nan 0.000 0.431 138 P HA -0.135 nan 4.420 nan 0.000 0.216 138 P C 0.948 178.391 177.300 0.238 0.000 1.150 138 P CA 1.062 64.206 63.100 0.074 0.000 0.837 138 P CB 0.321 32.078 31.700 0.095 0.000 0.786 139 L N -0.073 121.206 121.223 0.094 0.000 2.672 139 L HA 0.135 4.474 4.340 -0.001 0.000 0.236 139 L C 1.114 178.034 176.870 0.083 0.000 1.186 139 L CA -0.180 54.703 54.840 0.071 0.000 0.977 139 L CB -0.542 41.514 42.059 -0.005 0.000 1.203 139 L HN 0.061 nan 8.230 nan 0.000 0.448 140 S N -2.761 113.018 115.700 0.132 0.000 2.600 140 S HA 0.527 4.997 4.470 -0.001 0.000 0.300 140 S C -2.172 172.515 174.600 0.145 0.000 1.087 140 S CA -1.312 56.953 58.200 0.110 0.000 0.965 140 S CB 2.071 65.323 63.200 0.086 0.000 1.089 140 S HN -0.205 nan 8.310 nan 0.000 0.496 141 P HA 0.062 nan 4.420 nan 0.000 0.222 141 P C 1.353 178.704 177.300 0.085 0.000 1.147 141 P CA 1.396 64.543 63.100 0.077 0.000 0.790 141 P CB -0.151 31.575 31.700 0.043 0.000 0.780 142 A N -1.399 121.486 122.820 0.108 0.000 2.070 142 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 142 A C 0.899 178.601 177.584 0.197 0.000 1.159 142 A CA 0.519 52.625 52.037 0.115 0.000 0.656 142 A CB -1.287 17.773 19.000 0.101 0.000 0.800 142 A HN 0.272 nan 8.150 nan 0.000 0.453 143 F N 1.397 121.392 119.950 0.074 0.000 2.361 143 F HA 0.491 5.018 4.527 -0.001 0.000 0.364 143 F C 0.310 176.204 175.800 0.158 0.000 1.120 143 F CA -0.210 57.862 58.000 0.119 0.000 1.102 143 F CB 0.933 40.030 39.000 0.163 0.000 1.183 143 F HN 0.147 nan 8.300 nan 0.000 0.476 144 S N 4.804 120.218 115.700 -0.476 0.000 2.685 144 S HA 0.564 5.033 4.470 -0.001 0.000 0.282 144 S C -2.554 171.435 174.600 -1.018 0.000 1.159 144 S CA -1.442 56.267 58.200 -0.818 0.000 0.833 144 S CB 1.983 64.947 63.200 -0.393 0.000 1.151 144 S HN 0.310 nan 8.310 nan 0.000 0.485 145 P HA -0.032 nan 4.420 nan 0.000 0.215 145 P C 1.658 178.770 177.300 -0.313 0.000 1.153 145 P CA 2.251 65.005 63.100 -0.576 0.000 0.853 145 P CB -0.265 31.195 31.700 -0.400 0.000 0.788 146 A N -0.544 122.117 122.820 -0.265 0.000 1.892 146 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 146 A C 2.343 179.864 177.584 -0.106 0.000 1.188 146 A CA 2.220 54.167 52.037 -0.149 0.000 0.631 146 A CB -1.818 17.108 19.000 -0.122 0.000 0.822 146 A HN 0.054 nan 8.150 nan 0.000 0.447 147 V N -0.656 119.191 119.914 -0.112 0.000 2.407 147 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 147 V C 2.466 178.580 176.094 0.033 0.000 1.055 147 V CA 1.910 64.204 62.300 -0.009 0.000 1.049 147 V CB -0.687 31.181 31.823 0.075 0.000 0.662 147 V HN 0.544 nan 8.190 nan 0.000 0.455 148 L N 0.441 121.656 121.223 -0.012 0.000 2.072 148 L HA 0.042 4.381 4.340 -0.001 0.000 0.205 148 L C 2.484 179.360 176.870 0.010 0.000 1.079 148 L CA 2.147 57.017 54.840 0.051 0.000 0.752 148 L CB -0.940 41.135 42.059 0.026 0.000 0.906 148 L HN 0.220 nan 8.230 nan 0.000 0.436 149 A N -0.415 122.385 122.820 -0.033 0.000 1.877 149 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 149 A C 2.348 179.924 177.584 -0.013 0.000 1.186 149 A CA 2.284 54.304 52.037 -0.028 0.000 0.620 149 A CB -1.240 17.731 19.000 -0.048 0.000 0.822 149 A HN 0.489 nan 8.150 nan 0.000 0.443 150 E N -0.132 120.060 120.200 -0.013 0.000 2.114 150 E HA -0.285 4.064 4.350 -0.001 0.000 0.199 150 E C 2.130 178.735 176.600 0.008 0.000 1.008 150 E CA 1.865 58.263 56.400 -0.003 0.000 0.810 150 E CB -0.614 29.085 29.700 -0.000 0.000 0.739 150 E HN 0.525 nan 8.360 nan 0.000 0.456 151 R N -0.706 119.806 120.500 0.020 0.000 2.127 151 R HA 0.300 4.640 4.340 -0.001 0.000 0.217 151 R C 2.678 178.990 176.300 0.019 0.000 1.074 151 R CA 1.141 57.257 56.100 0.025 0.000 0.991 151 R CB -0.723 29.603 30.300 0.042 0.000 0.895 151 R HN 0.496 nan 8.270 nan 0.000 0.450 152 A N 1.204 124.034 122.820 0.017 0.000 1.858 152 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 152 A C 1.724 179.311 177.584 0.004 0.000 1.190 152 A CA 1.596 53.639 52.037 0.011 0.000 0.617 152 A CB -0.683 18.322 19.000 0.007 0.000 0.827 152 A HN 0.165 nan 8.150 nan 0.000 0.443 153 V N -2.256 117.658 119.914 -0.000 0.000 3.299 153 V HA 0.347 4.466 4.120 -0.001 0.000 0.369 153 V C 0.633 176.727 176.094 -0.001 0.000 1.245 153 V CA 1.399 63.697 62.300 -0.003 0.000 1.459 153 V CB -0.956 30.862 31.823 -0.008 0.000 1.203 153 V HN 0.335 nan 8.190 nan 0.000 0.451 154 K N -0.788 119.614 120.400 0.003 0.000 2.608 154 K HA 0.285 4.604 4.320 -0.001 0.000 0.209 154 K C 0.294 176.898 176.600 0.005 0.000 1.369 154 K CA 0.529 56.819 56.287 0.004 0.000 1.029 154 K CB 0.483 32.986 32.500 0.005 0.000 1.139 154 K HN 0.782 nan 8.250 nan 0.000 0.623 155 T N -0.299 114.259 114.554 0.006 0.000 2.883 155 T HA 0.316 4.665 4.350 -0.001 0.000 0.301 155 T C 0.444 175.146 174.700 0.005 0.000 1.158 155 T CA 0.160 62.264 62.100 0.007 0.000 1.007 155 T CB 2.043 70.917 68.868 0.010 0.000 1.186 155 T HN 0.120 nan 8.240 nan 0.000 0.499 156 K N 1.938 122.341 120.400 0.004 0.000 2.352 156 K HA 0.254 4.573 4.320 -0.001 0.000 0.194 156 K C 1.048 177.650 176.600 0.003 0.000 1.038 156 K CA -0.024 56.264 56.287 0.002 0.000 1.023 156 K CB -0.766 31.735 32.500 0.001 0.000 0.840 156 K HN 0.863 nan 8.250 nan 0.000 0.519 157 R N 1.905 122.408 120.500 0.006 0.000 2.861 157 R HA 0.125 4.464 4.340 -0.001 0.000 0.268 157 R C 0.275 176.579 176.300 0.006 0.000 1.027 157 R CA 0.314 56.418 56.100 0.007 0.000 1.163 157 R CB -0.248 30.059 30.300 0.012 0.000 1.060 157 R HN 0.313 nan 8.270 nan 0.000 0.483 158 S N 0.422 116.126 115.700 0.006 0.000 2.558 158 S HA -0.084 4.385 4.470 -0.001 0.000 0.287 158 S C 1.129 175.735 174.600 0.010 0.000 1.321 158 S CA -0.320 57.882 58.200 0.004 0.000 1.048 158 S CB 1.426 64.628 63.200 0.004 0.000 0.844 158 S HN 0.608 nan 8.310 nan 0.000 0.512 159 V N 2.571 122.489 119.914 0.008 0.000 2.759 159 V HA -0.125 3.994 4.120 -0.001 0.000 0.256 159 V C 2.418 178.526 176.094 0.023 0.000 1.080 159 V CA 2.322 64.630 62.300 0.013 0.000 1.101 159 V CB -0.927 30.902 31.823 0.009 0.000 0.698 159 V HN 1.056 nan 8.190 nan 0.000 0.477 160 K N 0.084 120.503 120.400 0.030 0.000 2.062 160 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 160 K C 2.160 178.790 176.600 0.050 0.000 1.051 160 K CA 1.444 57.761 56.287 0.051 0.000 0.941 160 K CB -0.462 32.075 32.500 0.063 0.000 0.719 160 K HN 0.494 nan 8.250 nan 0.000 0.440 161 A N 1.339 124.183 122.820 0.040 0.000 1.933 161 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 161 A C 2.076 179.682 177.584 0.038 0.000 1.175 161 A CA 1.461 53.522 52.037 0.040 0.000 0.628 161 A CB -0.677 18.341 19.000 0.031 0.000 0.814 161 A HN 0.414 nan 8.150 nan 0.000 0.444 162 L N -0.851 120.391 121.223 0.030 0.000 1.989 162 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 162 L C 2.087 178.971 176.870 0.023 0.000 1.071 162 L CA 1.756 56.612 54.840 0.027 0.000 0.749 162 L CB -0.456 41.617 42.059 0.023 0.000 0.890 162 L HN 0.262 nan 8.230 nan 0.000 0.431 163 L N -0.822 120.409 121.223 0.014 0.000 2.275 163 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 163 L C 2.210 179.102 176.870 0.037 0.000 1.119 163 L CA 1.429 56.258 54.840 -0.019 0.000 0.790 163 L CB -0.816 41.215 42.059 -0.046 0.000 0.919 163 L HN 0.272 nan 8.230 nan 0.000 0.443 164 L N -1.275 119.989 121.223 0.068 0.000 2.492 164 L HA 0.001 4.341 4.340 -0.001 0.000 0.223 164 L C 0.614 177.535 176.870 0.085 0.000 1.132 164 L CA 0.011 54.909 54.840 0.096 0.000 0.850 164 L CB -0.166 41.947 42.059 0.089 0.000 0.966 164 L HN 0.126 nan 8.230 nan 0.000 0.454 165 D N 0.743 121.181 120.400 0.064 0.000 2.344 165 D HA -0.033 4.606 4.640 -0.001 0.000 0.253 165 D C 0.938 177.278 176.300 0.068 0.000 1.255 165 D CA 0.006 54.043 54.000 0.061 0.000 0.894 165 D CB 1.105 41.932 40.800 0.046 0.000 1.067 165 D HN 0.078 nan 8.370 nan 0.000 0.492 166 Q N 1.739 121.593 119.800 0.090 0.000 2.368 166 Q HA -0.113 4.226 4.340 -0.001 0.000 0.210 166 Q C 1.842 177.888 176.000 0.076 0.000 0.982 166 Q CA 1.037 56.902 55.803 0.104 0.000 0.884 166 Q CB -0.457 28.378 28.738 0.161 0.000 0.933 166 Q HN 0.654 nan 8.270 nan 0.000 0.460 167 T N -3.599 110.991 114.554 0.061 0.000 3.043 167 T HA 0.044 4.393 4.350 -0.001 0.000 0.263 167 T C 1.926 176.651 174.700 0.041 0.000 1.094 167 T CA 0.607 62.734 62.100 0.045 0.000 1.127 167 T CB -0.158 68.733 68.868 0.038 0.000 0.905 167 T HN 0.002 nan 8.240 nan 0.000 0.490 168 V N 0.604 120.543 119.914 0.041 0.000 2.302 168 V HA 0.262 4.382 4.120 -0.001 0.000 0.243 168 V C 1.149 177.262 176.094 0.031 0.000 1.036 168 V CA 0.919 63.248 62.300 0.048 0.000 1.020 168 V CB 0.184 32.035 31.823 0.046 0.000 0.657 168 V HN 0.505 nan 8.190 nan 0.000 0.453 169 V N -0.984 118.908 119.914 -0.036 0.000 2.969 169 V HA 0.813 4.932 4.120 -0.001 0.000 0.304 169 V C -1.161 174.903 176.094 -0.049 0.000 1.192 169 V CA -0.339 61.855 62.300 -0.176 0.000 0.962 169 V CB 1.804 33.280 31.823 -0.578 0.000 1.045 169 V HN 0.308 nan 8.190 nan 0.000 0.428 170 A N 3.929 126.729 122.820 -0.033 0.000 2.274 170 A HA 0.812 5.131 4.320 -0.001 0.000 0.309 170 A C 1.105 178.709 177.584 0.033 0.000 1.226 170 A CA 0.458 52.520 52.037 0.041 0.000 0.853 170 A CB 0.823 19.853 19.000 0.050 0.000 1.146 170 A HN 2.538 nan 8.150 nan 0.000 0.518 171 G N 1.099 109.925 108.800 0.044 0.000 2.380 171 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.197 171 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.197 171 G C -0.095 174.713 174.900 -0.154 0.000 1.001 171 G CA -0.325 44.719 45.100 -0.093 0.000 0.668 171 G HN 0.566 nan 8.290 nan 0.000 0.483 172 F N 2.016 121.946 119.950 -0.033 0.000 2.396 172 F HA 0.644 5.170 4.527 -0.002 0.000 0.343 172 F C 1.159 176.990 175.800 0.052 0.000 1.104 172 F CA 0.543 58.564 58.000 0.035 0.000 1.161 172 F CB 1.661 40.676 39.000 0.025 0.000 1.146 172 F HN 0.272 nan 8.300 nan 0.000 0.522 173 G N 1.500 110.416 108.800 0.194 0.000 3.175 173 G HA2 0.133 4.093 3.960 -0.001 0.000 0.255 173 G HA3 0.133 4.093 3.960 -0.001 0.000 0.255 173 G C 0.396 175.333 174.900 0.062 0.000 1.352 173 G CA -0.606 44.548 45.100 0.089 0.000 1.037 173 G HN 0.470 nan 8.290 nan 0.000 0.556 174 N N -0.832 117.874 118.700 0.009 0.000 2.094 174 N HA -0.107 4.632 4.740 -0.001 0.000 0.191 174 N C 2.222 177.704 175.510 -0.046 0.000 1.023 174 N CA 1.349 54.428 53.050 0.048 0.000 0.857 174 N CB -0.200 38.354 38.487 0.111 0.000 1.013 174 N HN 0.480 nan 8.380 nan 0.000 0.426 175 I N -0.915 119.393 120.570 -0.436 0.000 2.133 175 I HA -0.298 3.872 4.170 -0.001 0.000 0.238 175 I C 1.428 177.348 176.117 -0.329 0.000 1.074 175 I CA 1.212 62.070 61.300 -0.736 0.000 1.342 175 I CB -0.476 36.761 38.000 -1.271 0.000 1.053 175 I HN 0.204 nan 8.210 nan 0.000 0.404 176 Y N -0.239 120.061 120.300 -0.000 0.000 2.421 176 Y HA -0.119 4.430 4.550 -0.001 0.000 0.292 176 Y C 2.474 178.558 175.900 0.307 0.000 1.136 176 Y CA 0.187 58.368 58.100 0.136 0.000 1.255 176 Y CB -0.276 38.173 38.460 -0.017 0.000 0.991 176 Y HN -0.049 nan 8.280 nan 0.000 0.552 177 V N -0.114 120.015 119.914 0.359 0.000 2.407 177 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 177 V C 1.490 177.740 176.094 0.260 0.000 1.041 177 V CA 1.885 64.360 62.300 0.290 0.000 1.040 177 V CB -0.356 31.593 31.823 0.210 0.000 0.671 177 V HN 0.317 nan 8.190 nan 0.000 0.455 178 D N -0.364 120.197 120.400 0.268 0.000 2.144 178 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 178 D C 2.290 178.798 176.300 0.348 0.000 0.978 178 D CA 0.844 55.030 54.000 0.310 0.000 0.833 178 D CB -0.094 40.925 40.800 0.365 0.000 0.961 178 D HN 0.367 nan 8.370 nan 0.000 0.470 179 E N 0.242 120.655 120.200 0.356 0.000 2.072 179 E HA -0.042 4.308 4.350 -0.001 0.000 0.190 179 E C 2.191 179.052 176.600 0.436 0.000 0.982 179 E CA 0.525 57.187 56.400 0.437 0.000 0.803 179 E CB -0.218 29.780 29.700 0.496 0.000 0.755 179 E HN 0.122 nan 8.360 nan 0.000 0.453 180 S N 1.190 117.113 115.700 0.372 0.000 2.368 180 S HA -0.065 4.404 4.470 -0.001 0.000 0.224 180 S C 2.182 176.899 174.600 0.196 0.000 1.029 180 S CA 0.701 59.068 58.200 0.278 0.000 0.988 180 S CB -0.212 63.134 63.200 0.244 0.000 0.838 180 S HN 0.163 nan 8.310 nan 0.000 0.462 181 L N 0.035 121.378 121.223 0.199 0.000 2.083 181 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 181 L C 2.216 179.171 176.870 0.141 0.000 1.083 181 L CA 1.201 56.127 54.840 0.143 0.000 0.752 181 L CB -0.472 41.676 42.059 0.148 0.000 0.899 181 L HN 0.281 nan 8.230 nan 0.000 0.433 182 F N 1.031 121.049 119.950 0.113 0.000 2.084 182 F HA -0.192 4.335 4.527 -0.001 0.000 0.296 182 F C 2.664 178.455 175.800 -0.016 0.000 1.111 182 F CA 1.478 59.522 58.000 0.073 0.000 1.224 182 F CB -0.198 38.865 39.000 0.104 0.000 0.991 182 F HN -0.174 nan 8.300 nan 0.000 0.471 183 R N 0.106 120.598 120.500 -0.014 0.000 2.152 183 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 183 R C 2.117 178.312 176.300 -0.176 0.000 1.117 183 R CA 1.066 57.072 56.100 -0.156 0.000 0.981 183 R CB -0.646 29.707 30.300 0.089 0.000 0.870 183 R HN 0.395 nan 8.270 nan 0.000 0.451 184 A N 0.061 122.824 122.820 -0.095 0.000 2.218 184 A HA 0.235 4.554 4.320 -0.001 0.000 0.209 184 A C 1.284 178.798 177.584 -0.117 0.000 1.168 184 A CA 0.547 52.540 52.037 -0.074 0.000 0.804 184 A CB 0.025 19.017 19.000 -0.014 0.000 0.834 184 A HN 0.386 nan 8.150 nan 0.000 0.482 185 G N -0.356 108.321 108.800 -0.204 0.000 2.246 185 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.273 185 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.273 185 G C -0.125 174.722 174.900 -0.089 0.000 1.055 185 G CA 0.568 45.551 45.100 -0.196 0.000 0.851 185 G HN 0.538 nan 8.290 nan 0.000 0.500 186 I N -0.018 120.524 120.570 -0.046 0.000 2.436 186 I HA 0.389 4.558 4.170 -0.001 0.000 0.289 186 I C 0.822 176.943 176.117 0.007 0.000 1.010 186 I CA -1.146 60.144 61.300 -0.016 0.000 1.098 186 I CB 1.706 39.702 38.000 -0.007 0.000 1.266 186 I HN -0.065 nan 8.210 nan 0.000 0.434 187 L N 7.893 129.105 121.223 -0.018 0.000 2.453 187 L HA 0.118 4.457 4.340 -0.001 0.000 0.272 187 L C -0.979 175.857 176.870 -0.057 0.000 1.182 187 L CA -1.040 53.763 54.840 -0.062 0.000 0.858 187 L CB 0.553 42.540 42.059 -0.120 0.000 1.120 187 L HN 0.442 nan 8.230 nan 0.000 0.474 188 P HA -0.120 nan 4.420 nan 0.000 0.218 188 P C 1.180 178.454 177.300 -0.044 0.000 1.149 188 P CA 1.277 64.367 63.100 -0.017 0.000 0.817 188 P CB 0.219 31.937 31.700 0.030 0.000 0.785 189 G N 0.431 109.168 108.800 -0.105 0.000 2.650 189 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.214 189 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.214 189 G C 0.857 175.724 174.900 -0.054 0.000 1.136 189 G CA -0.315 44.738 45.100 -0.079 0.000 0.789 189 G HN 0.385 nan 8.290 nan 0.000 0.536 190 R N 0.376 120.845 120.500 -0.052 0.000 2.539 190 R HA 0.358 4.697 4.340 -0.001 0.000 0.275 190 R C -2.922 173.367 176.300 -0.019 0.000 1.077 190 R CA -1.803 54.276 56.100 -0.034 0.000 1.097 190 R CB -0.081 30.198 30.300 -0.034 0.000 1.018 190 R HN -0.152 nan 8.270 nan 0.000 0.483 191 P HA -0.096 nan 4.420 nan 0.000 0.262 191 P C 0.097 177.394 177.300 -0.005 0.000 1.182 191 P CA 0.589 63.684 63.100 -0.008 0.000 0.761 191 P CB 0.819 32.514 31.700 -0.007 0.000 0.795 192 A N 4.598 127.418 122.820 -0.000 0.000 2.019 192 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 192 A C 2.032 179.616 177.584 -0.000 0.000 1.164 192 A CA 1.929 53.967 52.037 0.002 0.000 0.644 192 A CB -1.279 17.726 19.000 0.008 0.000 0.805 192 A HN 0.546 nan 8.150 nan 0.000 0.449 193 A N 0.103 122.922 122.820 -0.002 0.000 2.119 193 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 193 A C 2.293 179.874 177.584 -0.006 0.000 1.153 193 A CA 1.684 53.719 52.037 -0.003 0.000 0.692 193 A CB -0.647 18.351 19.000 -0.003 0.000 0.799 193 A HN 0.949 nan 8.150 nan 0.000 0.458 194 S N -0.992 114.704 115.700 -0.007 0.000 2.527 194 S HA 0.190 4.660 4.470 -0.001 0.000 0.222 194 S C 0.375 174.969 174.600 -0.010 0.000 0.985 194 S CA -0.211 57.983 58.200 -0.009 0.000 0.921 194 S CB -0.545 62.649 63.200 -0.011 0.000 0.772 194 S HN 0.176 nan 8.310 nan 0.000 0.529 195 L N 3.838 125.056 121.223 -0.009 0.000 2.410 195 L HA 0.309 4.648 4.340 -0.001 0.000 0.273 195 L C 0.852 177.715 176.870 -0.013 0.000 1.144 195 L CA 0.194 55.028 54.840 -0.011 0.000 0.863 195 L CB 0.819 42.873 42.059 -0.008 0.000 1.140 195 L HN 0.384 nan 8.230 nan 0.000 0.463 196 S N 1.569 117.260 115.700 -0.014 0.000 2.624 196 S HA 0.432 4.901 4.470 -0.001 0.000 0.263 196 S C 1.448 176.036 174.600 -0.019 0.000 1.287 196 S CA -0.155 58.035 58.200 -0.016 0.000 0.990 196 S CB 0.847 64.038 63.200 -0.016 0.000 0.950 196 S HN 0.777 nan 8.310 nan 0.000 0.561 197 S N 0.680 116.367 115.700 -0.022 0.000 2.383 197 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 197 S C 1.906 176.489 174.600 -0.028 0.000 1.030 197 S CA 1.813 59.996 58.200 -0.028 0.000 1.002 197 S CB -0.798 62.385 63.200 -0.030 0.000 0.829 197 S HN 0.714 nan 8.310 nan 0.000 0.467 198 K N 0.577 120.963 120.400 -0.022 0.000 2.057 198 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 198 K C 2.007 178.596 176.600 -0.018 0.000 1.050 198 K CA 1.615 57.889 56.287 -0.020 0.000 0.935 198 K CB -0.637 31.852 32.500 -0.018 0.000 0.715 198 K HN 0.777 nan 8.250 nan 0.000 0.439 199 E N -0.215 119.975 120.200 -0.017 0.000 2.072 199 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 199 E C 2.131 178.726 176.600 -0.009 0.000 0.985 199 E CA 1.637 58.028 56.400 -0.015 0.000 0.801 199 E CB -0.215 29.476 29.700 -0.016 0.000 0.750 199 E HN 0.452 nan 8.360 nan 0.000 0.452 200 I N 1.162 121.724 120.570 -0.012 0.000 2.179 200 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 200 I C 2.888 179.003 176.117 -0.004 0.000 1.088 200 I CA 1.712 63.005 61.300 -0.011 0.000 1.357 200 I CB -0.594 37.390 38.000 -0.027 0.000 1.051 200 I HN 0.204 nan 8.210 nan 0.000 0.409 201 E N 1.103 121.293 120.200 -0.018 0.000 2.110 201 E HA -0.287 4.062 4.350 -0.001 0.000 0.193 201 E C 2.138 178.759 176.600 0.035 0.000 0.988 201 E CA 1.613 58.008 56.400 -0.010 0.000 0.804 201 E CB -0.624 29.059 29.700 -0.028 0.000 0.745 201 E HN 0.366 nan 8.360 nan 0.000 0.458 202 R N -0.251 120.259 120.500 0.016 0.000 2.073 202 R HA 0.042 4.381 4.340 -0.001 0.000 0.229 202 R C 2.232 178.546 176.300 0.023 0.000 1.120 202 R CA 1.465 57.573 56.100 0.014 0.000 0.967 202 R CB -0.784 29.512 30.300 -0.007 0.000 0.862 202 R HN 0.438 nan 8.270 nan 0.000 0.436 203 L N 0.136 121.375 121.223 0.026 0.000 2.046 203 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 203 L C 2.178 179.072 176.870 0.041 0.000 1.077 203 L CA 2.493 57.351 54.840 0.030 0.000 0.747 203 L CB -0.989 41.085 42.059 0.025 0.000 0.896 203 L HN 0.477 nan 8.230 nan 0.000 0.432 204 H N -0.741 118.305 119.070 -0.041 0.000 2.319 204 H HA -0.179 4.376 4.556 -0.001 0.000 0.299 204 H C 2.242 177.565 175.328 -0.009 0.000 1.092 204 H CA 2.100 58.099 56.048 -0.081 0.000 1.302 204 H CB -0.097 29.522 29.762 -0.239 0.000 1.373 204 H HN 0.409 nan 8.280 nan 0.000 0.497 205 E N 0.126 120.301 120.200 -0.041 0.000 2.110 205 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 205 E C 2.052 178.635 176.600 -0.029 0.000 0.988 205 E CA 1.379 57.749 56.400 -0.049 0.000 0.804 205 E CB -0.211 29.511 29.700 0.036 0.000 0.745 205 E HN 0.660 nan 8.360 nan 0.000 0.458 206 E N -0.318 119.890 120.200 0.014 0.000 2.152 206 E HA -0.003 4.346 4.350 -0.001 0.000 0.192 206 E C 2.208 178.877 176.600 0.113 0.000 0.983 206 E CA 1.106 57.548 56.400 0.069 0.000 0.818 206 E CB -0.391 29.356 29.700 0.078 0.000 0.758 206 E HN 0.518 nan 8.360 nan 0.000 0.467 207 M N 0.024 119.676 119.600 0.085 0.000 2.086 207 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 207 M C 2.368 178.843 176.300 0.291 0.000 1.067 207 M CA 1.164 56.585 55.300 0.201 0.000 1.116 207 M CB -0.283 32.309 32.600 -0.014 0.000 1.348 207 M HN -0.058 nan 8.290 nan 0.000 0.407 208 V N 0.362 120.333 119.914 0.094 0.000 2.343 208 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 208 V C 2.616 178.726 176.094 0.028 0.000 1.051 208 V CA 2.023 64.358 62.300 0.059 0.000 1.036 208 V CB -1.218 30.560 31.823 -0.076 0.000 0.654 208 V HN 0.521 nan 8.190 nan 0.000 0.451 209 A N -0.358 122.481 122.820 0.031 0.000 1.877 209 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 209 A C 2.406 180.013 177.584 0.038 0.000 1.186 209 A CA 2.548 54.609 52.037 0.040 0.000 0.620 209 A CB -1.002 18.039 19.000 0.068 0.000 0.822 209 A HN 0.498 nan 8.150 nan 0.000 0.443 210 T N -0.036 114.568 114.554 0.083 0.000 2.674 210 T HA -0.132 4.217 4.350 -0.001 0.000 0.265 210 T C 1.826 176.348 174.700 -0.296 0.000 1.039 210 T CA 1.626 63.762 62.100 0.060 0.000 1.150 210 T CB -0.353 68.651 68.868 0.228 0.000 0.864 210 T HN 0.281 nan 8.240 nan 0.000 0.427 211 I N 1.391 121.764 120.570 -0.329 0.000 2.286 211 I HA -0.047 4.122 4.170 -0.001 0.000 0.248 211 I C 2.475 178.305 176.117 -0.478 0.000 1.115 211 I CA 1.024 61.937 61.300 -0.644 0.000 1.392 211 I CB -0.810 36.801 38.000 -0.649 0.000 1.065 211 I HN 0.301 nan 8.210 nan 0.000 0.418 212 G N -0.681 107.962 108.800 -0.262 0.000 2.402 212 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 212 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 212 G C 1.564 176.346 174.900 -0.195 0.000 1.162 212 G CA 0.661 45.649 45.100 -0.186 0.000 0.777 212 G HN 0.450 nan 8.290 nan 0.000 0.539 213 E N 0.590 120.683 120.200 -0.178 0.000 2.072 213 E HA 0.008 4.357 4.350 -0.001 0.000 0.191 213 E C 2.909 179.352 176.600 -0.262 0.000 0.985 213 E CA 0.696 57.035 56.400 -0.102 0.000 0.801 213 E CB -0.183 29.584 29.700 0.111 0.000 0.750 213 E HN 0.392 nan 8.360 nan 0.000 0.452 214 A N 1.042 123.390 122.820 -0.786 0.000 1.940 214 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 214 A C 2.502 179.827 177.584 -0.432 0.000 1.176 214 A CA 1.205 52.612 52.037 -1.048 0.000 0.631 214 A CB -0.696 17.414 19.000 -1.484 0.000 0.814 214 A HN 0.119 nan 8.150 nan 0.000 0.446 215 V N 0.103 119.795 119.914 -0.371 0.000 2.295 215 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 215 V C 2.693 178.724 176.094 -0.106 0.000 1.049 215 V CA 2.079 64.249 62.300 -0.217 0.000 1.024 215 V CB -0.671 31.032 31.823 -0.199 0.000 0.648 215 V HN 0.526 nan 8.190 nan 0.000 0.447 216 M N -0.151 119.396 119.600 -0.088 0.000 2.149 216 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 216 M C 2.033 178.347 176.300 0.024 0.000 1.064 216 M CA 1.588 56.872 55.300 -0.026 0.000 1.102 216 M CB -1.134 31.454 32.600 -0.020 0.000 1.369 216 M HN 0.258 nan 8.290 nan 0.000 0.408 217 K N -0.192 120.244 120.400 0.060 0.000 2.476 217 K HA 0.322 4.641 4.320 -0.001 0.000 0.196 217 K C 1.163 177.853 176.600 0.150 0.000 1.025 217 K CA 0.550 56.927 56.287 0.151 0.000 1.138 217 K CB -0.970 31.716 32.500 0.311 0.000 0.860 217 K HN 0.769 nan 8.250 nan 0.000 0.515 218 G N 0.431 109.286 108.800 0.091 0.000 2.198 218 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.260 218 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.260 218 G C 0.580 175.602 174.900 0.204 0.000 1.025 218 G CA 0.241 45.418 45.100 0.128 0.000 0.769 218 G HN 1.160 nan 8.290 nan 0.000 0.507 219 G N -1.871 106.983 108.800 0.091 0.000 2.796 219 G HA2 0.277 4.236 3.960 -0.001 0.000 0.571 219 G HA3 0.277 4.236 3.960 -0.001 0.000 0.571 219 G C -0.135 174.878 174.900 0.188 0.000 1.370 219 G CA 0.138 45.252 45.100 0.023 0.000 0.856 219 G HN 1.655 nan 8.290 nan 0.000 0.538 220 S N 0.008 115.764 115.700 0.093 0.000 2.433 220 S HA 0.676 5.145 4.470 -0.001 0.000 0.310 220 S C 0.142 174.836 174.600 0.155 0.000 1.097 220 S CA -0.228 58.062 58.200 0.151 0.000 1.103 220 S CB 1.744 65.003 63.200 0.098 0.000 0.992 220 S HN 0.847 nan 8.310 nan 0.000 0.469 221 T N 2.985 117.654 114.554 0.192 0.000 2.832 221 T HA 0.308 4.657 4.350 -0.001 0.000 0.313 221 T C 1.240 175.978 174.700 0.064 0.000 1.035 221 T CA -0.496 61.722 62.100 0.198 0.000 0.950 221 T CB 0.469 69.415 68.868 0.130 0.000 0.984 221 T HN 0.543 nan 8.240 nan 0.000 0.486 222 V N 1.831 121.782 119.914 0.063 0.000 3.455 222 V HA 0.414 4.533 4.120 -0.001 0.000 0.250 222 V C 1.463 177.590 176.094 0.056 0.000 1.230 222 V CA 0.209 62.541 62.300 0.053 0.000 1.105 222 V CB -0.059 31.826 31.823 0.103 0.000 0.850 222 V HN 0.554 nan 8.190 nan 0.000 0.461 223 R N 1.253 121.789 120.500 0.060 0.000 3.609 223 R HA 0.277 4.616 4.340 -0.001 0.000 0.149 223 R C 1.488 177.807 176.300 0.031 0.000 0.948 223 R CA 1.082 57.208 56.100 0.043 0.000 1.014 223 R CB 0.061 30.388 30.300 0.046 0.000 1.404 223 R HN 0.511 nan 8.270 nan 0.000 0.493 224 T N -2.292 112.290 114.554 0.046 0.000 3.332 224 T HA 0.217 4.566 4.350 -0.001 0.000 0.304 224 T C -0.485 174.244 174.700 0.048 0.000 0.971 224 T CA -0.460 61.654 62.100 0.023 0.000 0.954 224 T CB -0.167 68.697 68.868 -0.006 0.000 1.175 224 T HN 0.179 nan 8.240 nan 0.000 0.519 225 Y N 2.997 123.288 120.300 -0.015 0.000 2.304 225 Y HA 0.580 5.129 4.550 -0.001 0.000 0.328 225 Y C -0.463 175.439 175.900 0.004 0.000 1.123 225 Y CA -0.702 57.395 58.100 -0.005 0.000 1.218 225 Y CB 1.079 39.536 38.460 -0.005 0.000 1.207 225 Y HN 0.292 nan 8.280 nan 0.000 0.495 226 V N 3.011 122.335 119.914 -0.983 0.000 3.120 226 V HA 0.524 4.643 4.120 -0.001 0.000 0.303 226 V C -1.088 174.535 176.094 -0.786 0.000 1.238 226 V CA -1.166 60.640 62.300 -0.824 0.000 1.008 226 V CB 1.412 33.044 31.823 -0.319 0.000 1.064 226 V HN 0.996 nan 8.190 nan 0.000 0.434 227 N N 0.646 119.066 118.700 -0.467 0.000 2.322 227 N HA 0.259 4.998 4.740 -0.001 0.000 0.270 227 N C 0.891 176.365 175.510 -0.059 0.000 1.286 227 N CA 0.448 53.403 53.050 -0.159 0.000 0.948 227 N CB -0.306 38.156 38.487 -0.042 0.000 1.164 227 N HN 0.705 nan 8.380 nan 0.000 0.551 228 T N -0.669 113.901 114.554 0.027 0.000 2.849 228 T HA -0.120 4.230 4.350 -0.001 0.000 0.270 228 T C 0.987 175.710 174.700 0.038 0.000 1.066 228 T CA 1.200 63.339 62.100 0.066 0.000 1.130 228 T CB -0.255 68.666 68.868 0.088 0.000 0.864 228 T HN 0.461 nan 8.240 nan 0.000 0.481 229 Q N 0.199 120.005 119.800 0.010 0.000 2.444 229 Q HA 0.241 4.580 4.340 -0.001 0.000 0.206 229 Q C 1.767 177.758 176.000 -0.014 0.000 0.948 229 Q CA 0.566 56.371 55.803 0.005 0.000 0.946 229 Q CB -0.241 28.498 28.738 0.002 0.000 1.027 229 Q HN 0.658 nan 8.270 nan 0.000 0.513 230 G N 1.177 109.954 108.800 -0.038 0.000 2.148 230 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 230 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 230 G C -0.220 174.631 174.900 -0.081 0.000 0.981 230 G CA 0.217 45.282 45.100 -0.060 0.000 0.670 230 G HN 0.410 nan 8.290 nan 0.000 0.528 231 E N 0.342 120.491 120.200 -0.085 0.000 2.301 231 E HA 0.614 4.963 4.350 -0.001 0.000 0.275 231 E C 0.687 177.207 176.600 -0.133 0.000 1.030 231 E CA -0.028 56.327 56.400 -0.076 0.000 0.852 231 E CB 1.286 30.964 29.700 -0.035 0.000 1.060 231 E HN 0.576 nan 8.360 nan 0.000 0.401 232 A N 2.069 124.840 122.820 -0.082 0.000 2.322 232 A HA 0.578 4.897 4.320 -0.001 0.000 0.269 232 A C 0.494 178.091 177.584 0.023 0.000 1.094 232 A CA 0.037 52.030 52.037 -0.072 0.000 0.807 232 A CB 0.746 19.735 19.000 -0.018 0.000 1.047 232 A HN 0.659 nan 8.150 nan 0.000 0.487 233 G N -0.997 107.881 108.800 0.130 0.000 2.535 233 G HA2 0.437 4.396 3.960 -0.001 0.000 0.282 233 G HA3 0.437 4.396 3.960 -0.001 0.000 0.282 233 G C 0.648 175.645 174.900 0.161 0.000 1.350 233 G CA 0.520 45.755 45.100 0.226 0.000 1.039 233 G HN 1.384 nan 8.290 nan 0.000 0.509 234 T N -3.844 110.829 114.554 0.198 0.000 3.192 234 T HA 0.128 4.477 4.350 -0.001 0.000 0.295 234 T C 1.282 176.119 174.700 0.229 0.000 0.947 234 T CA -0.166 62.043 62.100 0.182 0.000 0.916 234 T CB -0.214 68.820 68.868 0.277 0.000 1.169 234 T HN 0.258 nan 8.240 nan 0.000 0.540 235 F N 3.219 123.250 119.950 0.135 0.000 2.451 235 F HA -0.007 4.519 4.527 -0.002 0.000 0.299 235 F C 2.601 178.459 175.800 0.095 0.000 1.101 235 F CA 1.061 59.186 58.000 0.207 0.000 1.436 235 F CB 0.135 39.227 39.000 0.153 0.000 1.074 235 F HN 0.188 nan 8.300 nan 0.000 0.553 236 Q N -0.565 119.211 119.800 -0.040 0.000 2.291 236 Q HA -0.235 4.104 4.340 -0.001 0.000 0.206 236 Q C 1.042 176.846 176.000 -0.326 0.000 0.976 236 Q CA 1.575 57.267 55.803 -0.184 0.000 0.875 236 Q CB -1.156 27.456 28.738 -0.211 0.000 0.927 236 Q HN 0.503 nan 8.270 nan 0.000 0.450 237 H N 0.055 118.984 119.070 -0.234 0.000 2.551 237 H HA 0.095 4.650 4.556 -0.002 0.000 0.266 237 H C 0.534 175.450 175.328 -0.686 0.000 0.977 237 H CA 0.725 56.525 56.048 -0.413 0.000 1.163 237 H CB 0.239 29.736 29.762 -0.441 0.000 1.381 237 H HN 0.493 nan 8.280 nan 0.000 0.581 238 H N -0.057 118.747 119.070 -0.444 0.000 2.486 238 H HA 0.223 4.779 4.556 -0.001 0.000 0.284 238 H C 0.282 175.142 175.328 -0.779 0.000 1.103 238 H CA -0.120 55.518 56.048 -0.684 0.000 1.089 238 H CB 0.948 30.154 29.762 -0.927 0.000 1.603 238 H HN 0.109 nan 8.280 nan 0.000 0.557 239 L N 0.678 121.632 121.223 -0.448 0.000 2.326 239 L HA 0.084 4.423 4.340 -0.001 0.000 0.278 239 L C 0.848 177.540 176.870 -0.298 0.000 1.092 239 L CA -0.361 54.329 54.840 -0.249 0.000 0.810 239 L CB 0.839 42.843 42.059 -0.092 0.000 1.153 239 L HN 0.110 nan 8.230 nan 0.000 0.439 240 Y N 1.680 121.889 120.300 -0.151 0.000 2.343 240 Y HA -0.055 4.494 4.550 -0.001 0.000 0.294 240 Y C 1.784 177.408 175.900 -0.460 0.000 1.122 240 Y CA 1.031 58.903 58.100 -0.379 0.000 1.173 240 Y CB 0.277 38.332 38.460 -0.675 0.000 1.077 240 Y HN 0.508 nan 8.280 nan 0.000 0.542 241 V N -4.877 114.953 119.914 -0.141 0.000 3.251 241 V HA 0.196 4.315 4.120 -0.001 0.000 0.239 241 V C 0.198 176.250 176.094 -0.071 0.000 1.332 241 V CA -0.339 61.900 62.300 -0.100 0.000 1.224 241 V CB -0.946 30.865 31.823 -0.020 0.000 1.004 241 V HN 0.065 nan 8.190 nan 0.000 0.464 242 Y N 3.825 124.008 120.300 -0.193 0.000 2.802 242 Y HA 0.422 4.971 4.550 -0.001 0.000 0.333 242 Y C 1.450 177.047 175.900 -0.504 0.000 1.244 242 Y CA 1.418 59.205 58.100 -0.523 0.000 1.558 242 Y CB 0.189 38.447 38.460 -0.338 0.000 1.233 242 Y HN 0.696 nan 8.280 nan 0.000 0.547 243 G N 5.213 113.121 108.800 -1.487 0.000 2.175 243 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.265 243 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.265 243 G C 0.905 175.666 174.900 -0.231 0.000 0.979 243 G CA 0.518 45.219 45.100 -0.665 0.000 0.663 243 G HN 0.711 nan 8.290 nan 0.000 0.533 244 R N 0.415 120.823 120.500 -0.153 0.000 2.507 244 R HA 0.120 4.460 4.340 -0.001 0.000 0.298 244 R C 1.005 177.277 176.300 -0.046 0.000 0.999 244 R CA 0.059 56.109 56.100 -0.084 0.000 1.082 244 R CB 0.239 30.481 30.300 -0.097 0.000 1.246 244 R HN 0.714 nan 8.270 nan 0.000 0.553 245 Q N 0.628 120.427 119.800 -0.002 0.000 2.283 245 Q HA 0.018 4.357 4.340 -0.001 0.000 0.301 245 Q C 0.689 176.655 176.000 -0.056 0.000 1.063 245 Q CA 1.373 57.150 55.803 -0.044 0.000 0.952 245 Q CB 0.690 29.391 28.738 -0.062 0.000 1.166 245 Q HN 0.370 nan 8.270 nan 0.000 0.381 246 G N 2.922 111.682 108.800 -0.066 0.000 2.241 246 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 246 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 246 G C -0.056 174.818 174.900 -0.043 0.000 0.998 246 G CA 0.135 45.204 45.100 -0.051 0.000 0.621 246 G HN 0.675 nan 8.290 nan 0.000 0.519 247 N N 1.987 120.659 118.700 -0.047 0.000 2.489 247 N HA 0.522 5.261 4.740 -0.001 0.000 0.284 247 N C -2.614 172.875 175.510 -0.036 0.000 1.158 247 N CA -1.315 51.711 53.050 -0.040 0.000 0.965 247 N CB 1.517 39.976 38.487 -0.046 0.000 1.195 247 N HN 0.188 nan 8.380 nan 0.000 0.506 248 P HA 0.024 nan 4.420 nan 0.000 0.276 248 P C 0.238 177.536 177.300 -0.003 0.000 1.230 248 P CA -0.338 62.757 63.100 -0.009 0.000 0.776 248 P CB 0.541 32.241 31.700 -0.000 0.000 0.888 249 C N 4.745 124.056 119.300 0.018 0.000 2.634 249 C HA 0.037 4.497 4.460 -0.001 0.000 0.417 249 C C 2.068 177.107 174.990 0.081 0.000 1.334 249 C CA 0.125 59.170 59.018 0.045 0.000 1.829 249 C CB -1.069 26.741 27.740 0.118 0.000 2.665 249 C HN 0.597 nan 8.230 nan 0.000 0.614 250 K N 2.353 122.821 120.400 0.112 0.000 2.365 250 K HA -0.051 4.269 4.320 -0.001 0.000 0.199 250 K C 2.283 179.006 176.600 0.206 0.000 1.045 250 K CA 1.081 57.460 56.287 0.154 0.000 0.962 250 K CB 0.105 32.719 32.500 0.189 0.000 0.759 250 K HN 0.672 nan 8.250 nan 0.000 0.469 251 R N -0.636 120.014 120.500 0.251 0.000 2.167 251 R HA 0.039 4.379 4.340 -0.001 0.000 0.201 251 R C 2.243 178.624 176.300 0.135 0.000 1.024 251 R CA 1.155 57.379 56.100 0.206 0.000 1.053 251 R CB -0.412 30.027 30.300 0.233 0.000 0.987 251 R HN 0.620 nan 8.270 nan 0.000 0.493 252 C N -2.386 116.995 119.300 0.135 0.000 3.559 252 C HA 0.658 5.117 4.460 -0.001 0.000 0.314 252 C C 1.811 176.844 174.990 0.071 0.000 1.419 252 C CA 0.014 59.086 59.018 0.091 0.000 1.775 252 C CB 0.417 28.210 27.740 0.088 0.000 2.430 252 C HN 0.679 nan 8.230 nan 0.000 0.686 253 G N 1.362 110.205 108.800 0.073 0.000 2.179 253 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 253 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 253 G C 0.062 174.983 174.900 0.036 0.000 0.977 253 G CA 0.623 45.751 45.100 0.046 0.000 0.641 253 G HN 0.679 nan 8.290 nan 0.000 0.533 254 T N 3.333 117.916 114.554 0.047 0.000 2.870 254 T HA 0.453 4.802 4.350 -0.001 0.000 0.300 254 T C -2.049 172.659 174.700 0.013 0.000 0.989 254 T CA -0.366 61.755 62.100 0.034 0.000 1.139 254 T CB 1.377 70.275 68.868 0.050 0.000 0.920 254 T HN 0.103 nan 8.240 nan 0.000 0.537 255 P HA 0.056 nan 4.420 nan 0.000 0.262 255 P C -0.060 177.200 177.300 -0.067 0.000 1.182 255 P CA -0.316 62.764 63.100 -0.033 0.000 0.761 255 P CB 0.216 31.895 31.700 -0.035 0.000 0.795 256 I N 3.408 123.929 120.570 -0.082 0.000 2.692 256 I HA 0.062 4.231 4.170 -0.001 0.000 0.284 256 I C 1.138 177.127 176.117 -0.213 0.000 1.159 256 I CA 0.362 61.580 61.300 -0.136 0.000 1.423 256 I CB -0.355 37.583 38.000 -0.103 0.000 1.380 256 I HN 0.421 nan 8.210 nan 0.000 0.580 257 E N 4.701 124.648 120.200 -0.421 0.000 2.235 257 E HA 0.488 4.837 4.350 -0.001 0.000 0.265 257 E C -0.640 175.670 176.600 -0.484 0.000 0.940 257 E CA -0.968 55.144 56.400 -0.481 0.000 0.819 257 E CB 2.647 31.986 29.700 -0.601 0.000 1.206 257 E HN 0.352 nan 8.360 nan 0.000 0.409 258 K N 1.263 121.492 120.400 -0.285 0.000 2.378 258 K HA 0.452 4.771 4.320 -0.001 0.000 0.252 258 K C -1.011 175.537 176.600 -0.087 0.000 0.931 258 K CA -0.247 55.880 56.287 -0.266 0.000 0.794 258 K CB 1.588 33.864 32.500 -0.374 0.000 1.181 258 K HN 0.721 nan 8.250 nan 0.000 0.425 259 T N -1.598 112.950 114.554 -0.009 0.000 2.598 259 T HA 0.482 4.832 4.350 -0.001 0.000 0.289 259 T C -1.000 173.706 174.700 0.010 0.000 1.056 259 T CA -0.711 61.411 62.100 0.038 0.000 1.088 259 T CB 1.014 69.956 68.868 0.124 0.000 1.519 259 T HN 0.175 nan 8.240 nan 0.000 0.488 260 V N 1.027 120.956 119.914 0.024 0.000 2.487 260 V HA 0.730 4.849 4.120 -0.001 0.000 0.298 260 V C -0.901 175.209 176.094 0.027 0.000 1.028 260 V CA -0.642 61.672 62.300 0.023 0.000 0.860 260 V CB 1.352 33.187 31.823 0.019 0.000 0.991 260 V HN 0.813 nan 8.190 nan 0.000 0.427 261 V N 3.504 123.440 119.914 0.036 0.000 2.569 261 V HA 0.718 4.837 4.120 -0.001 0.000 0.301 261 V C 0.461 176.579 176.094 0.040 0.000 1.044 261 V CA -0.071 62.247 62.300 0.030 0.000 0.874 261 V CB 1.413 33.252 31.823 0.028 0.000 1.002 261 V HN 1.368 nan 8.190 nan 0.000 0.424 262 A N 3.737 126.575 122.820 0.031 0.000 2.869 262 A HA 0.085 4.404 4.320 -0.001 0.000 0.280 262 A C 1.606 179.213 177.584 0.038 0.000 1.458 262 A CA 1.249 53.306 52.037 0.034 0.000 0.776 262 A CB -1.566 17.459 19.000 0.042 0.000 1.028 262 A HN 2.761 nan 8.150 nan 0.000 0.547 263 G N -2.068 106.752 108.800 0.034 0.000 2.179 263 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 263 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 263 G C 0.027 174.955 174.900 0.047 0.000 1.010 263 G CA 1.081 46.202 45.100 0.035 0.000 0.736 263 G HN 1.545 nan 8.290 nan 0.000 0.513 264 R N -0.830 119.704 120.500 0.058 0.000 2.698 264 R HA 0.565 4.905 4.340 -0.001 0.000 0.275 264 R C 0.524 176.873 176.300 0.082 0.000 1.001 264 R CA -0.613 55.535 56.100 0.080 0.000 0.896 264 R CB 1.298 31.659 30.300 0.100 0.000 1.218 264 R HN 0.461 nan 8.270 nan 0.000 0.462 265 G N 1.120 109.975 108.800 0.093 0.000 2.265 265 G HA2 0.139 4.098 3.960 -0.001 0.000 0.240 265 G HA3 0.139 4.098 3.960 -0.001 0.000 0.240 265 G C -0.506 174.442 174.900 0.081 0.000 1.270 265 G CA 0.441 45.569 45.100 0.047 0.000 0.901 265 G HN 0.383 nan 8.290 nan 0.000 0.507 266 T N 2.478 116.999 114.554 -0.055 0.000 2.879 266 T HA 0.429 4.778 4.350 -0.001 0.000 0.290 266 T C -0.861 173.811 174.700 -0.046 0.000 0.993 266 T CA -0.496 61.656 62.100 0.086 0.000 0.975 266 T CB 1.204 70.153 68.868 0.134 0.000 0.981 266 T HN 0.615 nan 8.240 nan 0.000 0.439 267 H N 2.298 121.480 119.070 0.187 0.000 2.457 267 H HA 0.690 5.245 4.556 -0.001 0.000 0.335 267 H C -0.584 174.899 175.328 0.258 0.000 1.115 267 H CA -0.683 55.431 56.048 0.111 0.000 1.219 267 H CB 0.953 30.710 29.762 -0.009 0.000 1.471 267 H HN 0.790 nan 8.280 nan 0.000 0.491 268 Y N -1.303 119.094 120.300 0.162 0.000 2.702 268 Y HA 0.411 4.960 4.550 -0.002 0.000 0.336 268 Y C -1.483 174.520 175.900 0.172 0.000 1.203 268 Y CA -1.554 56.663 58.100 0.194 0.000 1.072 268 Y CB 0.482 39.038 38.460 0.160 0.000 1.327 268 Y HN 0.842 nan 8.280 nan 0.000 0.456 269 C N 5.255 124.767 119.300 0.352 0.000 2.273 269 C HA 0.523 4.983 4.460 -0.001 0.000 0.328 269 C C -1.155 174.037 174.990 0.337 0.000 1.275 269 C CA -2.068 57.097 59.018 0.245 0.000 1.704 269 C CB 0.731 28.725 27.740 0.422 0.000 2.326 269 C HN 0.738 nan 8.230 nan 0.000 0.517 270 P HA -0.094 nan 4.420 nan 0.000 0.230 270 P C 1.196 178.600 177.300 0.172 0.000 1.158 270 P CA 1.062 64.340 63.100 0.297 0.000 0.769 270 P CB 0.102 31.943 31.700 0.234 0.000 0.807 271 R N -0.519 120.065 120.500 0.139 0.000 2.074 271 R HA 0.054 4.393 4.340 -0.001 0.000 0.218 271 R C 2.152 178.494 176.300 0.069 0.000 1.137 271 R CA 0.963 57.117 56.100 0.091 0.000 0.998 271 R CB -0.774 29.572 30.300 0.077 0.000 0.895 271 R HN 0.014 nan 8.270 nan 0.000 0.442 272 C N 1.219 120.569 119.300 0.083 0.000 2.422 272 C HA 0.001 4.460 4.460 -0.001 0.000 0.279 272 C C 0.779 175.727 174.990 -0.071 0.000 1.305 272 C CA 0.447 59.450 59.018 -0.025 0.000 1.757 272 C CB -0.690 26.996 27.740 -0.090 0.000 1.962 272 C HN 0.507 nan 8.230 nan 0.000 0.499 273 Q N 0.057 119.876 119.800 0.032 0.000 2.290 273 Q HA 0.626 4.965 4.340 -0.001 0.000 0.259 273 Q C 0.078 176.096 176.000 0.030 0.000 0.941 273 Q CA 0.011 55.829 55.803 0.024 0.000 0.912 273 Q CB 1.103 29.914 28.738 0.121 0.000 1.244 273 Q HN 0.583 nan 8.270 nan 0.000 0.441 274 R N 0.000 120.496 120.500 -0.007 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 274 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535