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 1l2b_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR 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 VRXXXXXXXX XGTFQHHLYV 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 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 3 E N 0.207 120.404 120.200 -0.006 0.000 2.493 3 E HA 0.370 4.720 4.350 -0.001 0.000 0.243 3 E C 0.834 177.366 176.600 -0.113 0.000 0.875 3 E CA -1.056 55.329 56.400 -0.025 0.000 0.872 3 E CB 1.548 31.311 29.700 0.105 0.000 1.476 3 E HN 0.322 nan 8.360 nan 0.000 0.394 4 L N 1.118 122.217 121.223 -0.207 0.000 2.021 4 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 4 L C -0.925 175.789 176.870 -0.260 0.000 1.074 4 L CA 2.047 56.733 54.840 -0.257 0.000 0.760 4 L CB -0.729 41.109 42.059 -0.368 0.000 0.889 4 L HN 0.387 nan 8.230 nan 0.000 0.433 5 P HA -0.138 nan 4.420 nan 0.000 0.217 5 P C 1.064 178.268 177.300 -0.160 0.000 1.150 5 P CA 1.304 64.217 63.100 -0.311 0.000 0.832 5 P CB 0.104 31.508 31.700 -0.493 0.000 0.787 6 E N -0.860 119.283 120.200 -0.095 0.000 2.046 6 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 6 E C 1.990 178.562 176.600 -0.046 0.000 0.982 6 E CA 0.879 57.254 56.400 -0.042 0.000 0.800 6 E CB -1.260 28.435 29.700 -0.008 0.000 0.756 6 E HN -0.007 nan 8.360 nan 0.000 0.449 7 V N 0.994 120.867 119.914 -0.067 0.000 2.515 7 V HA -0.199 3.921 4.120 -0.001 0.000 0.250 7 V C 2.223 178.277 176.094 -0.068 0.000 1.058 7 V CA 1.830 64.094 62.300 -0.059 0.000 1.064 7 V CB -0.400 31.370 31.823 -0.089 0.000 0.675 7 V HN 0.211 nan 8.190 nan 0.000 0.461 8 E N 0.544 120.687 120.200 -0.094 0.000 2.152 8 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 8 E C 2.111 178.663 176.600 -0.079 0.000 0.983 8 E CA 1.689 58.032 56.400 -0.097 0.000 0.818 8 E CB -0.365 29.261 29.700 -0.124 0.000 0.758 8 E HN 0.535 nan 8.360 nan 0.000 0.467 9 T N 0.574 115.087 114.554 -0.069 0.000 2.812 9 T HA -0.008 4.341 4.350 -0.001 0.000 0.264 9 T C 1.846 176.530 174.700 -0.027 0.000 1.042 9 T CA 1.200 63.272 62.100 -0.046 0.000 1.140 9 T CB -0.221 68.625 68.868 -0.035 0.000 0.870 9 T HN 0.147 nan 8.240 nan 0.000 0.445 10 I N 0.767 121.329 120.570 -0.014 0.000 2.208 10 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 10 I C 2.855 178.958 176.117 -0.023 0.000 1.097 10 I CA 1.238 62.546 61.300 0.013 0.000 1.363 10 I CB -0.305 37.730 38.000 0.058 0.000 1.051 10 I HN 0.140 nan 8.210 nan 0.000 0.413 11 R N 0.986 121.449 120.500 -0.062 0.000 2.081 11 R HA -0.223 4.117 4.340 -0.001 0.000 0.235 11 R C 2.680 178.927 176.300 -0.089 0.000 1.131 11 R CA 2.005 58.039 56.100 -0.109 0.000 0.960 11 R CB -0.207 30.020 30.300 -0.123 0.000 0.856 11 R HN 0.295 nan 8.270 nan 0.000 0.436 12 R N -0.375 120.087 120.500 -0.064 0.000 2.115 12 R HA -0.056 4.283 4.340 -0.001 0.000 0.226 12 R C 2.035 178.314 176.300 -0.036 0.000 1.100 12 R CA 1.817 57.886 56.100 -0.052 0.000 0.980 12 R CB -1.658 28.615 30.300 -0.045 0.000 0.875 12 R HN 0.340 nan 8.270 nan 0.000 0.445 13 T N -0.604 113.936 114.554 -0.023 0.000 3.067 13 T HA 0.097 4.446 4.350 -0.001 0.000 0.261 13 T C 1.557 176.258 174.700 0.003 0.000 1.110 13 T CA 1.102 63.200 62.100 -0.005 0.000 1.113 13 T CB -0.113 68.761 68.868 0.010 0.000 0.917 13 T HN 0.290 nan 8.240 nan 0.000 0.499 14 L N 0.444 121.661 121.223 -0.010 0.000 2.425 14 L HA 0.407 4.746 4.340 -0.001 0.000 0.215 14 L C 1.845 178.705 176.870 -0.018 0.000 1.065 14 L CA 0.725 55.567 54.840 0.003 0.000 0.842 14 L CB -0.538 41.524 42.059 0.004 0.000 1.033 14 L HN 0.199 nan 8.230 nan 0.000 0.474 15 L N 1.828 123.019 121.223 -0.053 0.000 1.997 15 L HA -0.122 4.217 4.340 -0.001 0.000 0.216 15 L C -0.700 176.142 176.870 -0.046 0.000 1.074 15 L CA 2.498 57.301 54.840 -0.062 0.000 0.763 15 L CB -1.930 40.083 42.059 -0.077 0.000 0.890 15 L HN 0.254 nan 8.230 nan 0.000 0.434 16 P HA -0.132 nan 4.420 nan 0.000 0.230 16 P C 1.642 178.922 177.300 -0.034 0.000 1.158 16 P CA 1.247 64.326 63.100 -0.035 0.000 0.769 16 P CB -0.043 31.642 31.700 -0.026 0.000 0.807 17 L N -0.568 120.642 121.223 -0.022 0.000 2.567 17 L HA 0.197 4.537 4.340 -0.001 0.000 0.225 17 L C 2.179 179.020 176.870 -0.047 0.000 1.119 17 L CA 0.467 55.300 54.840 -0.012 0.000 0.871 17 L CB -0.267 41.809 42.059 0.029 0.000 1.036 17 L HN -0.009 nan 8.230 nan 0.000 0.459 18 I N -5.947 114.575 120.570 -0.080 0.000 4.655 18 I HA 0.193 4.362 4.170 -0.001 0.000 0.333 18 I C 0.714 176.697 176.117 -0.223 0.000 1.312 18 I CA -0.255 60.931 61.300 -0.191 0.000 1.270 18 I CB 0.723 38.684 38.000 -0.066 0.000 1.318 18 I HN -0.184 nan 8.210 nan 0.000 0.456 19 V N 4.282 124.119 119.914 -0.128 0.000 2.617 19 V HA 0.338 4.458 4.120 -0.001 0.000 0.304 19 V C 1.479 177.494 176.094 -0.131 0.000 1.040 19 V CA 1.903 64.138 62.300 -0.109 0.000 1.149 19 V CB 0.140 31.920 31.823 -0.072 0.000 0.914 19 V HN 0.844 nan 8.190 nan 0.000 0.487 20 G N 4.644 113.371 108.800 -0.121 0.000 2.176 20 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.253 20 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.253 20 G C 0.258 175.066 174.900 -0.154 0.000 0.979 20 G CA 0.403 45.438 45.100 -0.110 0.000 0.641 20 G HN 0.719 nan 8.290 nan 0.000 0.530 21 K N 1.243 121.469 120.400 -0.289 0.000 2.249 21 K HA 0.483 4.802 4.320 -0.001 0.000 0.280 21 K C -0.162 176.313 176.600 -0.209 0.000 1.033 21 K CA -0.008 56.031 56.287 -0.412 0.000 0.946 21 K CB 0.967 32.829 32.500 -1.063 0.000 1.005 21 K HN 0.115 nan 8.250 nan 0.000 0.469 22 T N 3.349 117.901 114.554 -0.003 0.000 2.767 22 T HA 0.309 4.659 4.350 -0.001 0.000 0.288 22 T C 0.555 175.455 174.700 0.334 0.000 0.963 22 T CA -0.617 61.562 62.100 0.131 0.000 1.019 22 T CB 0.448 69.362 68.868 0.077 0.000 0.923 22 T HN 0.337 nan 8.240 nan 0.000 0.468 23 I N 2.903 123.661 120.570 0.312 0.000 2.533 23 I HA 0.092 4.261 4.170 -0.001 0.000 0.284 23 I C 1.521 177.706 176.117 0.113 0.000 1.109 23 I CA 0.234 61.672 61.300 0.230 0.000 1.412 23 I CB 0.782 38.858 38.000 0.126 0.000 1.396 23 I HN 0.805 nan 8.210 nan 0.000 0.543 24 E N 3.301 123.544 120.200 0.072 0.000 2.372 24 E HA 0.037 4.386 4.350 -0.001 0.000 0.201 24 E C -0.286 176.320 176.600 0.009 0.000 0.938 24 E CA 0.210 56.636 56.400 0.044 0.000 0.944 24 E CB 0.734 30.467 29.700 0.055 0.000 0.937 24 E HN 0.693 nan 8.360 nan 0.000 0.495 25 D N -1.064 119.326 120.400 -0.017 0.000 2.648 25 D HA 0.264 4.904 4.640 -0.001 0.000 0.244 25 D C -1.798 174.459 176.300 -0.072 0.000 1.244 25 D CA -0.484 53.493 54.000 -0.037 0.000 0.772 25 D CB 2.297 43.080 40.800 -0.029 0.000 1.379 25 D HN -0.118 nan 8.370 nan 0.000 0.428 26 V N 2.057 121.910 119.914 -0.102 0.000 2.686 26 V HA 0.642 4.761 4.120 -0.001 0.000 0.306 26 V C -0.461 175.495 176.094 -0.229 0.000 1.065 26 V CA -0.717 61.463 62.300 -0.199 0.000 0.894 26 V CB 1.996 33.716 31.823 -0.173 0.000 1.004 26 V HN 0.447 nan 8.190 nan 0.000 0.424 27 R N 4.506 124.806 120.500 -0.335 0.000 2.561 27 R HA 0.724 5.064 4.340 -0.001 0.000 0.297 27 R C -1.302 174.562 176.300 -0.727 0.000 0.969 27 R CA -0.594 55.229 56.100 -0.460 0.000 0.879 27 R CB 2.010 32.085 30.300 -0.376 0.000 1.178 27 R HN 0.516 nan 8.270 nan 0.000 0.445 28 I N 4.015 124.151 120.570 -0.724 0.000 2.389 28 I HA 0.244 4.414 4.170 -0.001 0.000 0.288 28 I C -0.097 175.620 176.117 -0.668 0.000 0.999 28 I CA -0.544 60.395 61.300 -0.602 0.000 1.129 28 I CB 1.032 38.837 38.000 -0.325 0.000 1.288 28 I HN 0.690 nan 8.210 nan 0.000 0.444 29 F N 3.955 123.955 119.950 0.084 0.000 2.678 29 F HA 0.219 4.746 4.527 -0.001 0.000 0.305 29 F C 0.624 176.555 175.800 0.218 0.000 1.090 29 F CA -0.349 57.727 58.000 0.126 0.000 1.272 29 F CB 0.393 39.483 39.000 0.151 0.000 1.060 29 F HN 0.486 nan 8.300 nan 0.000 0.576 30 W N 2.611 123.907 121.300 -0.006 0.000 2.183 30 W HA 0.233 4.892 4.660 -0.001 0.000 0.289 30 W C -2.505 173.952 176.519 -0.104 0.000 1.029 30 W CA -1.590 55.692 57.345 -0.104 0.000 1.264 30 W CB 1.296 30.572 29.460 -0.305 0.000 1.232 30 W HN -0.125 nan 8.180 nan 0.000 0.311 31 P HA -0.285 nan 4.420 nan 0.000 0.219 31 P C 1.123 178.168 177.300 -0.425 0.000 1.158 31 P CA 2.486 65.346 63.100 -0.401 0.000 0.895 31 P CB 0.144 31.617 31.700 -0.379 0.000 0.792 32 N N -0.926 117.412 118.700 -0.605 0.000 2.417 32 N HA -0.144 4.595 4.740 -0.001 0.000 0.187 32 N C 1.530 176.935 175.510 -0.174 0.000 1.027 32 N CA 0.483 53.306 53.050 -0.378 0.000 0.891 32 N CB -0.494 37.763 38.487 -0.383 0.000 0.956 32 N HN 0.217 nan 8.380 nan 0.000 0.442 33 I N 1.020 121.523 120.570 -0.112 0.000 2.493 33 I HA -0.102 4.068 4.170 -0.001 0.000 0.254 33 I C 0.601 176.619 176.117 -0.165 0.000 1.160 33 I CA 0.623 61.925 61.300 0.003 0.000 1.445 33 I CB 0.069 38.150 38.000 0.135 0.000 1.086 33 I HN 0.065 nan 8.210 nan 0.000 0.433 34 I N 1.769 122.150 120.570 -0.315 0.000 2.322 34 I HA 0.057 4.226 4.170 -0.001 0.000 0.292 34 I C 1.047 176.939 176.117 -0.376 0.000 1.060 34 I CA -0.085 60.913 61.300 -0.503 0.000 1.309 34 I CB 0.727 38.304 38.000 -0.706 0.000 1.415 34 I HN 0.122 nan 8.210 nan 0.000 0.492 35 R N 3.450 123.701 120.500 -0.415 0.000 2.206 35 R HA 0.200 4.539 4.340 -0.001 0.000 0.198 35 R C 0.323 176.490 176.300 -0.222 0.000 0.986 35 R CA 0.512 56.386 56.100 -0.376 0.000 1.029 35 R CB -0.022 29.896 30.300 -0.636 0.000 0.966 35 R HN 0.584 nan 8.270 nan 0.000 0.487 36 H N 0.368 119.235 119.070 -0.339 0.000 3.137 36 H HA 0.233 4.788 4.556 -0.001 0.000 0.336 36 H C -2.877 172.411 175.328 -0.066 0.000 1.055 36 H CA -1.676 54.278 56.048 -0.156 0.000 1.349 36 H CB 2.850 32.559 29.762 -0.089 0.000 1.939 36 H HN -0.178 nan 8.280 nan 0.000 0.487 37 P HA 0.090 nan 4.420 nan 0.000 0.272 37 P C 1.021 178.171 177.300 -0.251 0.000 1.223 37 P CA 0.133 62.891 63.100 -0.570 0.000 0.784 37 P CB 0.906 32.383 31.700 -0.372 0.000 0.923 38 R N 1.805 122.183 120.500 -0.203 0.000 2.091 38 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 38 R C 0.996 177.211 176.300 -0.142 0.000 1.136 38 R CA 2.049 58.065 56.100 -0.140 0.000 0.959 38 R CB -1.810 nan 30.300 nan 0.000 0.856 38 R HN 0.614 nan 8.270 nan 0.000 0.437 39 D N 0.180 120.509 120.400 -0.118 0.000 2.346 39 D HA 0.031 4.671 4.640 -0.001 0.000 0.260 39 D C 1.294 177.542 176.300 -0.087 0.000 1.252 39 D CA 0.665 54.607 54.000 -0.097 0.000 0.895 39 D CB 1.042 41.799 40.800 -0.072 0.000 1.097 39 D HN 0.378 nan 8.370 nan 0.000 0.489 40 S N 2.273 117.900 115.700 -0.122 0.000 2.465 40 S HA -0.213 4.256 4.470 -0.001 0.000 0.241 40 S C 1.711 176.294 174.600 -0.028 0.000 1.000 40 S CA 1.305 59.432 58.200 -0.122 0.000 0.964 40 S CB -0.343 62.741 63.200 -0.193 0.000 0.763 40 S HN 0.529 nan 8.310 nan 0.000 0.512 41 E N 1.244 121.422 120.200 -0.038 0.000 2.158 41 E HA 0.399 4.748 4.350 -0.001 0.000 0.191 41 E C 2.134 178.734 176.600 -0.000 0.000 0.982 41 E CA 0.990 57.376 56.400 -0.024 0.000 0.823 41 E CB -1.149 28.529 29.700 -0.038 0.000 0.766 41 E HN 0.854 nan 8.360 nan 0.000 0.468 42 A N -0.243 122.579 122.820 0.003 0.000 1.897 42 A HA 0.172 4.491 4.320 -0.001 0.000 0.215 42 A C 2.158 179.762 177.584 0.034 0.000 1.181 42 A CA 1.334 53.370 52.037 -0.001 0.000 0.620 42 A CB -0.563 18.421 19.000 -0.027 0.000 0.821 42 A HN 0.578 nan 8.150 nan 0.000 0.443 43 F N 1.264 121.150 119.950 -0.106 0.000 2.091 43 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 43 F C 2.447 178.207 175.800 -0.066 0.000 1.103 43 F CA 1.567 59.512 58.000 -0.093 0.000 1.228 43 F CB -0.289 38.644 39.000 -0.112 0.000 0.984 43 F HN 0.246 nan 8.300 nan 0.000 0.477 44 A N 0.242 123.141 122.820 0.132 0.000 1.898 44 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 44 A C 2.332 179.878 177.584 -0.064 0.000 1.181 44 A CA 1.607 53.645 52.037 0.003 0.000 0.620 44 A CB -1.496 17.511 19.000 0.012 0.000 0.819 44 A HN 0.516 nan 8.150 nan 0.000 0.442 45 A N 0.528 123.321 122.820 -0.044 0.000 2.016 45 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 45 A C 2.177 179.728 177.584 -0.054 0.000 1.162 45 A CA 1.285 53.296 52.037 -0.043 0.000 0.662 45 A CB -0.446 18.537 19.000 -0.029 0.000 0.812 45 A HN 0.702 nan 8.150 nan 0.000 0.450 46 R N -0.814 119.639 120.500 -0.078 0.000 2.148 46 R HA 0.088 4.428 4.340 -0.001 0.000 0.223 46 R C 1.673 177.923 176.300 -0.084 0.000 1.088 46 R CA 1.553 57.609 56.100 -0.074 0.000 0.985 46 R CB -0.439 29.815 30.300 -0.078 0.000 0.880 46 R HN 0.449 nan 8.270 nan 0.000 0.451 47 M N 1.099 120.624 119.600 -0.125 0.000 2.447 47 M HA 0.152 4.632 4.480 -0.001 0.000 0.264 47 M C 0.625 176.902 176.300 -0.039 0.000 1.095 47 M CA 0.522 55.762 55.300 -0.101 0.000 1.125 47 M CB 0.149 32.657 32.600 -0.153 0.000 1.389 47 M HN 0.027 nan 8.290 nan 0.000 0.459 48 I N 1.402 121.952 120.570 -0.034 0.000 2.741 48 I HA -0.105 4.064 4.170 -0.001 0.000 0.288 48 I C 1.261 177.381 176.117 0.004 0.000 1.192 48 I CA 0.847 62.143 61.300 -0.007 0.000 1.426 48 I CB 0.014 38.007 38.000 -0.012 0.000 1.367 48 I HN 0.628 nan 8.210 nan 0.000 0.563 49 G N 4.321 113.136 108.800 0.024 0.000 2.176 49 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.232 49 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.232 49 G C 0.155 175.072 174.900 0.028 0.000 0.986 49 G CA -0.465 44.651 45.100 0.026 0.000 0.643 49 G HN 0.600 nan 8.290 nan 0.000 0.522 50 Q N 0.536 120.354 119.800 0.030 0.000 2.227 50 Q HA 0.590 4.929 4.340 -0.001 0.000 0.245 50 Q C -0.484 175.545 176.000 0.047 0.000 0.926 50 Q CA -0.062 55.757 55.803 0.027 0.000 0.895 50 Q CB 1.396 30.141 28.738 0.011 0.000 1.230 50 Q HN 0.198 nan 8.270 nan 0.000 0.450 51 T N 0.936 115.507 114.554 0.029 0.000 2.824 51 T HA 0.258 4.607 4.350 -0.001 0.000 0.280 51 T C -0.240 174.465 174.700 0.008 0.000 0.995 51 T CA -0.598 61.514 62.100 0.019 0.000 1.009 51 T CB 1.173 70.041 68.868 -0.001 0.000 0.955 51 T HN 0.257 nan 8.240 nan 0.000 0.452 52 V N 5.528 125.437 119.914 -0.009 0.000 2.421 52 V HA 0.094 4.213 4.120 -0.001 0.000 0.271 52 V C 1.407 177.485 176.094 -0.026 0.000 1.031 52 V CA 0.139 62.435 62.300 -0.007 0.000 1.032 52 V CB 0.187 31.991 31.823 -0.031 0.000 1.009 52 V HN 0.736 nan 8.190 nan 0.000 0.477 53 R N 3.430 123.925 120.500 -0.008 0.000 2.206 53 R HA 0.331 4.671 4.340 -0.001 0.000 0.198 53 R C 0.790 177.076 176.300 -0.023 0.000 0.986 53 R CA 0.770 56.860 56.100 -0.017 0.000 1.029 53 R CB 0.649 30.944 30.300 -0.009 0.000 0.966 53 R HN 0.760 nan 8.270 nan 0.000 0.487 54 G N 0.254 109.042 108.800 -0.019 0.000 2.550 54 G HA2 0.480 4.439 3.960 -0.001 0.000 0.293 54 G HA3 0.480 4.439 3.960 -0.001 0.000 0.293 54 G C -2.204 172.654 174.900 -0.069 0.000 1.402 54 G CA -0.515 44.560 45.100 -0.041 0.000 0.784 54 G HN 0.001 nan 8.290 nan 0.000 0.482 55 L N 0.083 121.236 121.223 -0.118 0.000 2.516 55 L HA 0.675 5.014 4.340 -0.001 0.000 0.267 55 L C -0.493 176.264 176.870 -0.189 0.000 0.957 55 L CA -0.468 54.236 54.840 -0.226 0.000 0.860 55 L CB 1.756 43.628 42.059 -0.311 0.000 1.265 55 L HN 0.768 nan 8.230 nan 0.000 0.403 56 E N 3.417 123.507 120.200 -0.184 0.000 2.404 56 E HA 0.650 5.000 4.350 -0.001 0.000 0.264 56 E C -1.288 175.244 176.600 -0.113 0.000 0.946 56 E CA -1.192 55.136 56.400 -0.120 0.000 0.806 56 E CB 2.688 32.346 29.700 -0.070 0.000 1.334 56 E HN 0.460 nan 8.360 nan 0.000 0.429 57 R N 0.726 121.187 120.500 -0.065 0.000 2.673 57 R HA 0.524 4.863 4.340 -0.001 0.000 0.281 57 R C -1.473 174.830 176.300 0.005 0.000 0.991 57 R CA -0.793 55.288 56.100 -0.031 0.000 0.896 57 R CB 1.637 31.906 30.300 -0.053 0.000 1.201 57 R HN 0.363 nan 8.270 nan 0.000 0.457 58 R N 2.640 123.178 120.500 0.064 0.000 2.539 58 R HA 0.369 4.708 4.340 -0.001 0.000 0.295 58 R C 0.002 176.395 176.300 0.155 0.000 1.138 58 R CA 0.742 56.888 56.100 0.076 0.000 0.936 58 R CB 1.089 31.423 30.300 0.056 0.000 1.182 58 R HN 0.927 nan 8.270 nan 0.000 0.459 59 G N 3.759 112.610 108.800 0.085 0.000 2.591 59 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.298 59 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.298 59 G C 0.147 175.084 174.900 0.061 0.000 1.195 59 G CA 0.522 45.678 45.100 0.094 0.000 0.989 59 G HN 0.570 nan 8.290 nan 0.000 0.551 60 K N 0.115 120.563 120.400 0.081 0.000 2.387 60 K HA 0.342 4.661 4.320 -0.001 0.000 0.198 60 K C -0.024 176.427 176.600 -0.247 0.000 1.022 60 K CA -0.109 56.104 56.287 -0.123 0.000 1.128 60 K CB 0.265 32.645 32.500 -0.202 0.000 0.853 60 K HN 0.215 nan 8.250 nan 0.000 0.523 61 F N 1.235 121.201 119.950 0.026 0.000 2.404 61 F HA 0.291 4.817 4.527 -0.001 0.000 0.339 61 F C 0.459 176.271 175.800 0.019 0.000 1.105 61 F CA -0.919 57.121 58.000 0.067 0.000 1.087 61 F CB 0.745 39.824 39.000 0.132 0.000 1.143 61 F HN -0.225 nan 8.300 nan 0.000 0.491 62 L N 3.358 124.699 121.223 0.197 0.000 2.312 62 L HA 0.388 4.727 4.340 -0.001 0.000 0.281 62 L C -0.104 176.805 176.870 0.065 0.000 1.070 62 L CA -0.551 54.307 54.840 0.031 0.000 0.805 62 L CB 1.348 43.393 42.059 -0.024 0.000 1.174 62 L HN 0.560 nan 8.230 nan 0.000 0.434 63 K N 4.015 124.364 120.400 -0.085 0.000 2.527 63 K HA 0.365 4.684 4.320 -0.001 0.000 0.240 63 K C -1.183 175.350 176.600 -0.113 0.000 0.989 63 K CA -0.511 55.773 56.287 -0.004 0.000 0.985 63 K CB 0.564 33.076 32.500 0.019 0.000 1.221 63 K HN 0.218 nan 8.250 nan 0.000 0.458 64 F N 4.262 124.209 119.950 -0.006 0.000 2.467 64 F HA 0.204 4.731 4.527 -0.001 0.000 0.362 64 F C 0.302 176.083 175.800 -0.032 0.000 1.090 64 F CA -0.337 57.632 58.000 -0.053 0.000 1.202 64 F CB 0.642 39.578 39.000 -0.106 0.000 1.113 64 F HN 0.217 nan 8.300 nan 0.000 0.541 65 L N 5.845 127.129 121.223 0.102 0.000 2.276 65 L HA 0.404 4.743 4.340 -0.001 0.000 0.286 65 L C 0.023 176.926 176.870 0.055 0.000 1.024 65 L CA -0.260 54.616 54.840 0.061 0.000 0.826 65 L CB 0.730 42.799 42.059 0.016 0.000 1.211 65 L HN 0.663 nan 8.230 nan 0.000 0.422 66 L N 1.474 122.725 121.223 0.048 0.000 2.718 66 L HA 0.372 4.711 4.340 -0.001 0.000 0.166 66 L C 0.895 177.777 176.870 0.019 0.000 1.893 66 L CA -0.651 54.206 54.840 0.029 0.000 2.845 66 L CB 0.219 42.288 42.059 0.015 0.000 2.993 66 L HN 0.471 nan 8.230 nan 0.000 0.684 67 D N -0.295 120.114 120.400 0.014 0.000 2.146 67 D HA -0.031 4.608 4.640 -0.001 0.000 0.209 67 D C 2.002 178.311 176.300 0.014 0.000 0.973 67 D CA 1.519 55.526 54.000 0.011 0.000 0.860 67 D CB 0.223 41.029 40.800 0.009 0.000 1.015 67 D HN 0.399 nan 8.370 nan 0.000 0.465 68 R N 0.380 120.890 120.500 0.017 0.000 2.369 68 R HA 0.133 4.473 4.340 -0.001 0.000 0.210 68 R C 0.523 176.844 176.300 0.035 0.000 0.881 68 R CA 0.251 56.365 56.100 0.023 0.000 1.031 68 R CB -0.105 30.208 30.300 0.020 0.000 1.184 68 R HN 0.069 nan 8.270 nan 0.000 0.581 69 D N -0.517 119.902 120.400 0.032 0.000 2.385 69 D HA 0.695 5.335 4.640 -0.001 0.000 0.254 69 D C -0.858 175.478 176.300 0.060 0.000 1.053 69 D CA -0.120 53.908 54.000 0.047 0.000 0.992 69 D CB 1.857 42.667 40.800 0.017 0.000 1.145 69 D HN 0.388 nan 8.370 nan 0.000 0.523 70 A N 0.807 123.682 122.820 0.092 0.000 2.356 70 A HA 0.515 4.834 4.320 -0.001 0.000 0.310 70 A C -1.294 176.376 177.584 0.144 0.000 1.075 70 A CA -0.650 51.457 52.037 0.117 0.000 0.746 70 A CB 1.071 20.146 19.000 0.124 0.000 1.221 70 A HN 0.358 nan 8.150 nan 0.000 0.443 71 L N 4.297 125.627 121.223 0.179 0.000 2.265 71 L HA 0.589 4.928 4.340 -0.001 0.000 0.289 71 L C -1.079 175.995 176.870 0.339 0.000 1.033 71 L CA -0.412 54.555 54.840 0.213 0.000 0.814 71 L CB 0.733 42.848 42.059 0.093 0.000 1.203 71 L HN 0.503 nan 8.230 nan 0.000 0.423 72 I N 4.355 125.127 120.570 0.336 0.000 2.297 72 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 72 I C 0.267 176.669 176.117 0.476 0.000 1.033 72 I CA -0.057 61.468 61.300 0.374 0.000 1.253 72 I CB 0.621 38.794 38.000 0.289 0.000 1.396 72 I HN 0.709 nan 8.210 nan 0.000 0.476 73 S N 6.242 122.248 115.700 0.510 0.000 2.473 73 S HA 0.480 4.950 4.470 -0.001 0.000 0.307 73 S C -0.922 173.929 174.600 0.418 0.000 1.094 73 S CA -0.412 58.071 58.200 0.472 0.000 1.070 73 S CB 0.750 64.265 63.200 0.525 0.000 1.019 73 S HN 0.663 nan 8.310 nan 0.000 0.480 74 H N 3.979 123.191 119.070 0.236 0.000 2.505 74 H HA 0.504 5.059 4.556 -0.001 0.000 0.338 74 H C 0.291 175.668 175.328 0.082 0.000 1.057 74 H CA -0.749 55.287 56.048 -0.020 0.000 1.202 74 H CB 1.025 30.691 29.762 -0.162 0.000 1.466 74 H HN 0.540 nan 8.280 nan 0.000 0.499 75 L N 3.763 124.904 121.223 -0.137 0.000 2.418 75 L HA 0.105 4.444 4.340 -0.001 0.000 0.218 75 L C 1.606 178.564 176.870 0.147 0.000 1.125 75 L CA 0.553 55.446 54.840 0.088 0.000 0.835 75 L CB -0.658 41.430 42.059 0.048 0.000 0.953 75 L HN 0.658 nan 8.230 nan 0.000 0.454 76 R N -1.188 119.429 120.500 0.195 0.000 3.853 76 R HA -0.296 4.043 4.340 -0.001 0.000 0.440 76 R C 1.438 177.843 176.300 0.175 0.000 0.241 76 R CA 2.086 58.367 56.100 0.301 0.000 1.395 76 R CB -1.744 28.796 30.300 0.401 0.000 0.984 76 R HN 0.125 nan 8.270 nan 0.000 0.570 77 M N 0.924 120.643 119.600 0.198 0.000 2.466 77 M HA 0.053 4.533 4.480 -0.001 0.000 0.265 77 M C 1.200 177.504 176.300 0.007 0.000 1.122 77 M CA 1.436 56.799 55.300 0.104 0.000 1.157 77 M CB -0.292 32.392 32.600 0.141 0.000 1.352 77 M HN 0.333 nan 8.290 nan 0.000 0.464 78 E N -0.320 119.856 120.200 -0.039 0.000 2.572 78 E HA 0.231 4.580 4.350 -0.001 0.000 0.220 78 E C 0.776 177.292 176.600 -0.139 0.000 0.945 78 E CA 0.027 56.357 56.400 -0.116 0.000 1.070 78 E CB 0.305 29.877 29.700 -0.214 0.000 1.090 78 E HN 0.312 nan 8.360 nan 0.000 0.506 79 G N 1.624 110.386 108.800 -0.064 0.000 2.265 79 G HA2 0.299 4.258 3.960 -0.001 0.000 0.240 79 G HA3 0.299 4.258 3.960 -0.001 0.000 0.240 79 G C 0.135 174.948 174.900 -0.145 0.000 1.270 79 G CA 0.542 45.573 45.100 -0.115 0.000 0.901 79 G HN 0.309 nan 8.290 nan 0.000 0.507 80 R N 1.401 121.676 120.500 -0.373 0.000 2.604 80 R HA 0.670 5.009 4.340 -0.001 0.000 0.270 80 R C -1.462 174.707 176.300 -0.218 0.000 1.052 80 R CA -0.898 55.094 56.100 -0.180 0.000 0.902 80 R CB 0.892 31.110 30.300 -0.137 0.000 1.233 80 R HN 0.710 nan 8.270 nan 0.000 0.455 81 Y N 0.341 120.725 120.300 0.141 0.000 2.487 81 Y HA 0.838 5.387 4.550 -0.001 0.000 0.337 81 Y C 0.655 176.634 175.900 0.132 0.000 1.076 81 Y CA -0.207 58.013 58.100 0.201 0.000 1.115 81 Y CB 2.789 41.420 38.460 0.285 0.000 1.235 81 Y HN 1.093 nan 8.280 nan 0.000 0.468 82 A N 1.180 124.202 122.820 0.337 0.000 2.577 82 A HA 0.625 4.944 4.320 -0.001 0.000 0.297 82 A C -1.667 176.049 177.584 0.220 0.000 1.060 82 A CA -0.705 51.460 52.037 0.213 0.000 0.697 82 A CB 0.668 19.744 19.000 0.126 0.000 1.281 82 A HN 0.797 nan 8.150 nan 0.000 0.402 83 V N -0.562 119.461 119.914 0.182 0.000 2.483 83 V HA 1.024 5.143 4.120 -0.001 0.000 0.295 83 V C 0.103 176.281 176.094 0.140 0.000 1.035 83 V CA 0.165 62.578 62.300 0.188 0.000 0.896 83 V CB 0.743 32.679 31.823 0.188 0.000 0.986 83 V HN 2.502 nan 8.190 nan 0.000 0.447 84 A N 2.813 125.717 122.820 0.140 0.000 2.557 84 A HA 0.829 5.148 4.320 -0.001 0.000 0.292 84 A C -0.236 177.410 177.584 0.103 0.000 1.139 84 A CA -0.088 52.011 52.037 0.103 0.000 0.665 84 A CB 1.043 20.091 19.000 0.080 0.000 1.285 84 A HN 1.734 nan 8.150 nan 0.000 0.433 85 S N -0.124 115.622 115.700 0.077 0.000 2.549 85 S HA 0.410 4.879 4.470 -0.001 0.000 0.283 85 S C 1.249 175.888 174.600 0.066 0.000 1.320 85 S CA 0.280 58.523 58.200 0.071 0.000 1.058 85 S CB 0.840 64.071 63.200 0.052 0.000 0.882 85 S HN 1.981 nan 8.310 nan 0.000 0.498 86 A N 4.802 127.663 122.820 0.069 0.000 2.172 86 A HA 0.138 4.457 4.320 -0.001 0.000 0.216 86 A C 1.707 179.317 177.584 0.042 0.000 1.154 86 A CA 0.740 52.812 52.037 0.058 0.000 0.701 86 A CB -0.497 18.539 19.000 0.060 0.000 0.789 86 A HN 0.878 nan 8.150 nan 0.000 0.465 87 L N -0.601 120.644 121.223 0.038 0.000 2.558 87 L HA 0.092 4.432 4.340 -0.001 0.000 0.225 87 L C 0.354 177.236 176.870 0.019 0.000 1.128 87 L CA 0.005 54.861 54.840 0.027 0.000 0.868 87 L CB -0.112 41.963 42.059 0.025 0.000 1.006 87 L HN 0.217 nan 8.230 nan 0.000 0.454 88 E N 0.475 120.688 120.200 0.021 0.000 2.283 88 E HA 0.356 4.705 4.350 -0.001 0.000 0.267 88 E C -2.091 174.511 176.600 0.003 0.000 1.045 88 E CA -2.085 54.322 56.400 0.012 0.000 0.884 88 E CB 0.401 30.110 29.700 0.016 0.000 1.106 88 E HN -0.113 nan 8.360 nan 0.000 0.408 89 P HA 0.156 nan 4.420 nan 0.000 0.271 89 P C -0.349 176.933 177.300 -0.031 0.000 1.218 89 P CA -0.118 62.966 63.100 -0.026 0.000 0.780 89 P CB 0.452 32.133 31.700 -0.032 0.000 0.901 90 L N 1.409 122.600 121.223 -0.053 0.000 2.436 90 L HA 0.257 4.596 4.340 -0.001 0.000 0.265 90 L C 1.034 177.860 176.870 -0.075 0.000 1.168 90 L CA -0.529 54.275 54.840 -0.059 0.000 0.815 90 L CB 0.138 42.140 42.059 -0.096 0.000 1.109 90 L HN 0.326 nan 8.230 nan 0.000 0.462 91 E N 1.644 121.803 120.200 -0.068 0.000 2.371 91 E HA 0.264 4.613 4.350 -0.001 0.000 0.257 91 E C -2.250 174.278 176.600 -0.120 0.000 1.134 91 E CA -1.322 55.032 56.400 -0.076 0.000 0.919 91 E CB 0.380 30.045 29.700 -0.058 0.000 1.025 91 E HN 0.280 nan 8.360 nan 0.000 0.438 92 P HA 0.113 nan 4.420 nan 0.000 0.274 92 P C -0.904 176.260 177.300 -0.227 0.000 1.237 92 P CA 0.246 63.198 63.100 -0.246 0.000 0.793 92 P CB 0.454 31.992 31.700 -0.269 0.000 0.977 93 H N -2.563 116.387 119.070 -0.199 0.000 2.992 93 H HA -0.113 4.442 4.556 -0.001 0.000 0.266 93 H C -0.506 174.412 175.328 -0.684 0.000 1.200 93 H CA 0.822 56.651 56.048 -0.366 0.000 1.135 93 H CB -2.493 27.071 29.762 -0.329 0.000 1.282 93 H HN 0.326 nan 8.280 nan 0.000 0.351 94 T N 0.460 114.823 114.554 -0.318 0.000 2.729 94 T HA 0.247 4.597 4.350 -0.001 0.000 0.296 94 T C 1.180 175.901 174.700 0.034 0.000 0.928 94 T CA -0.203 61.772 62.100 -0.209 0.000 1.045 94 T CB 0.550 69.369 68.868 -0.081 0.000 0.902 94 T HN 0.477 nan 8.240 nan 0.000 0.500 95 H N 1.013 120.215 119.070 0.219 0.000 2.729 95 H HA 0.387 4.943 4.556 -0.001 0.000 0.263 95 H C 0.222 175.751 175.328 0.335 0.000 0.961 95 H CA -0.273 56.000 56.048 0.374 0.000 1.217 95 H CB 0.905 30.857 29.762 0.317 0.000 1.447 95 H HN 0.256 nan 8.280 nan 0.000 0.496 96 V N 1.811 121.937 119.914 0.354 0.000 2.686 96 V HA 0.340 4.459 4.120 -0.001 0.000 0.306 96 V C -0.934 175.174 176.094 0.023 0.000 1.065 96 V CA -0.863 61.475 62.300 0.062 0.000 0.894 96 V CB 2.704 34.539 31.823 0.021 0.000 1.004 96 V HN -0.088 nan 8.190 nan 0.000 0.424 97 V N 4.341 124.138 119.914 -0.194 0.000 2.686 97 V HA 0.588 4.708 4.120 -0.001 0.000 0.306 97 V C -1.266 174.614 176.094 -0.355 0.000 1.065 97 V CA -0.598 61.640 62.300 -0.104 0.000 0.894 97 V CB 1.991 33.875 31.823 0.101 0.000 1.004 97 V HN 0.683 nan 8.190 nan 0.000 0.424 98 F N 2.285 122.166 119.950 -0.115 0.000 2.426 98 F HA 0.557 5.084 4.527 -0.001 0.000 0.348 98 F C 0.342 175.838 175.800 -0.508 0.000 1.124 98 F CA -0.623 57.191 58.000 -0.309 0.000 1.008 98 F CB 1.212 39.965 39.000 -0.411 0.000 1.139 98 F HN 0.353 nan 8.300 nan 0.000 0.452 99 C N 4.219 123.376 119.300 -0.238 0.000 2.307 99 C HA 0.588 5.047 4.460 -0.001 0.000 0.340 99 C C -0.029 174.811 174.990 -0.251 0.000 1.275 99 C CA -0.952 57.934 59.018 -0.220 0.000 1.811 99 C CB -0.750 26.953 27.740 -0.062 0.000 2.372 99 C HN 0.538 nan 8.230 nan 0.000 0.531 100 F N 1.138 121.136 119.950 0.080 0.000 2.403 100 F HA 0.368 4.894 4.527 -0.001 0.000 0.326 100 F C 1.945 177.770 175.800 0.042 0.000 1.081 100 F CA -0.756 57.277 58.000 0.055 0.000 1.041 100 F CB 0.750 39.778 39.000 0.046 0.000 1.234 100 F HN 0.676 nan 8.300 nan 0.000 0.503 101 T N -3.262 111.439 114.554 0.245 0.000 3.139 101 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 101 T C 0.731 175.498 174.700 0.112 0.000 1.164 101 T CA 1.177 63.358 62.100 0.135 0.000 1.075 101 T CB -0.645 68.280 68.868 0.096 0.000 0.904 101 T HN 0.604 nan 8.240 nan 0.000 0.540 102 D N -0.096 120.386 120.400 0.137 0.000 2.363 102 D HA 0.274 4.913 4.640 -0.001 0.000 0.214 102 D C 1.548 177.906 176.300 0.096 0.000 1.093 102 D CA 0.268 54.322 54.000 0.091 0.000 0.837 102 D CB -0.463 40.372 40.800 0.059 0.000 0.948 102 D HN 0.494 nan 8.370 nan 0.000 0.507 103 G N -0.009 108.862 108.800 0.119 0.000 2.176 103 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.232 103 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.232 103 G C 0.368 175.341 174.900 0.121 0.000 0.986 103 G CA 0.320 45.480 45.100 0.100 0.000 0.643 103 G HN 0.828 nan 8.290 nan 0.000 0.522 104 S N -0.189 115.620 115.700 0.182 0.000 2.722 104 S HA 0.838 5.308 4.470 -0.001 0.000 0.292 104 S C -0.351 174.417 174.600 0.281 0.000 1.135 104 S CA 0.255 58.584 58.200 0.214 0.000 1.003 104 S CB 2.317 65.646 63.200 0.216 0.000 1.067 104 S HN 1.280 nan 8.310 nan 0.000 0.546 105 E N -0.316 120.031 120.200 0.245 0.000 2.392 105 E HA 0.570 4.919 4.350 -0.001 0.000 0.279 105 E C -1.805 174.926 176.600 0.219 0.000 0.964 105 E CA -1.125 55.359 56.400 0.140 0.000 0.777 105 E CB 1.247 30.985 29.700 0.064 0.000 1.249 105 E HN 0.487 nan 8.360 nan 0.000 0.449 106 L N 1.823 123.155 121.223 0.182 0.000 2.272 106 L HA 0.486 4.826 4.340 -0.001 0.000 0.289 106 L C -0.951 176.149 176.870 0.383 0.000 1.032 106 L CA -0.182 54.851 54.840 0.322 0.000 0.810 106 L CB 0.780 43.017 42.059 0.297 0.000 1.205 106 L HN 0.549 nan 8.230 nan 0.000 0.422 107 R N 4.696 125.410 120.500 0.357 0.000 2.393 107 R HA 0.365 4.705 4.340 -0.001 0.000 0.310 107 R C -1.582 174.908 176.300 0.316 0.000 0.968 107 R CA -0.662 55.615 56.100 0.295 0.000 0.867 107 R CB 1.666 32.065 30.300 0.164 0.000 1.124 107 R HN 0.647 nan 8.270 nan 0.000 0.450 108 Y N 2.825 123.187 120.300 0.103 0.000 2.328 108 Y HA 0.404 4.953 4.550 -0.001 0.000 0.337 108 Y C -0.625 175.193 175.900 -0.136 0.000 0.966 108 Y CA -0.727 57.290 58.100 -0.140 0.000 1.136 108 Y CB 1.074 39.447 38.460 -0.145 0.000 1.170 108 Y HN 0.418 nan 8.280 nan 0.000 0.470 109 R N 3.916 123.919 120.500 -0.828 0.000 2.711 109 R HA 0.417 4.757 4.340 -0.001 0.000 0.284 109 R C -1.719 174.046 176.300 -0.892 0.000 0.968 109 R CA -1.027 54.650 56.100 -0.706 0.000 0.924 109 R CB 1.640 31.709 30.300 -0.385 0.000 1.162 109 R HN 0.629 nan 8.270 nan 0.000 0.465 110 D N 1.838 121.844 120.400 -0.658 0.000 2.333 110 D HA 0.049 4.689 4.640 -0.001 0.000 0.225 110 D C 0.506 176.613 176.300 -0.321 0.000 1.345 110 D CA -0.247 53.499 54.000 -0.423 0.000 0.971 110 D CB 1.626 42.286 40.800 -0.234 0.000 1.451 110 D HN 0.194 nan 8.370 nan 0.000 0.561 111 V N 4.315 123.983 119.914 -0.410 0.000 2.287 111 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 111 V C 2.260 178.086 176.094 -0.446 0.000 1.053 111 V CA 1.670 63.618 62.300 -0.586 0.000 1.027 111 V CB -0.227 31.228 31.823 -0.614 0.000 0.646 111 V HN 0.499 nan 8.190 nan 0.000 0.447 112 R N -0.332 119.881 120.500 -0.478 0.000 2.299 112 R HA 0.088 4.427 4.340 -0.001 0.000 0.197 112 R C 0.660 176.585 176.300 -0.626 0.000 0.971 112 R CA 0.089 55.779 56.100 -0.684 0.000 1.030 112 R CB -0.035 29.584 30.300 -1.135 0.000 0.932 112 R HN 0.466 nan 8.270 nan 0.000 0.477 113 K N -1.024 119.206 120.400 -0.283 0.000 3.192 113 K HA -0.201 4.118 4.320 -0.001 0.000 0.278 113 K C 0.153 176.962 176.600 0.348 0.000 1.164 113 K CA 0.693 56.993 56.287 0.021 0.000 0.816 113 K CB -1.933 30.466 32.500 -0.168 0.000 1.256 113 K HN 0.295 nan 8.250 nan 0.000 0.497 114 F N 0.569 120.613 119.950 0.157 0.000 2.619 114 F HA 0.031 4.558 4.527 -0.001 0.000 0.293 114 F C 2.051 177.972 175.800 0.202 0.000 1.119 114 F CA -0.288 57.809 58.000 0.162 0.000 1.445 114 F CB 0.279 39.351 39.000 0.119 0.000 1.119 114 F HN 0.236 nan 8.300 nan 0.000 0.573 115 G N 1.108 110.168 108.800 0.434 0.000 2.720 115 G HA2 0.256 4.216 3.960 -0.001 0.000 0.237 115 G HA3 0.256 4.216 3.960 -0.001 0.000 0.237 115 G C -0.156 174.916 174.900 0.288 0.000 1.239 115 G CA 0.212 45.544 45.100 0.388 0.000 0.847 115 G HN 0.188 nan 8.290 nan 0.000 0.593 116 T N -2.040 112.661 114.554 0.244 0.000 2.896 116 T HA 0.727 5.077 4.350 -0.001 0.000 0.297 116 T C -0.478 174.332 174.700 0.184 0.000 1.108 116 T CA -0.954 61.258 62.100 0.187 0.000 1.004 116 T CB 1.950 70.978 68.868 0.267 0.000 1.159 116 T HN 0.470 nan 8.240 nan 0.000 0.499 117 M N 1.817 121.456 119.600 0.065 0.000 2.324 117 M HA 0.450 4.929 4.480 -0.001 0.000 0.288 117 M C -1.656 174.651 176.300 0.010 0.000 1.097 117 M CA -0.494 54.882 55.300 0.127 0.000 0.928 117 M CB 2.331 34.955 32.600 0.041 0.000 1.648 117 M HN 0.858 nan 8.290 nan 0.000 0.460 118 H N 0.222 119.407 119.070 0.193 0.000 2.797 118 H HA 0.839 5.394 4.556 -0.001 0.000 0.372 118 H C -1.319 174.045 175.328 0.061 0.000 1.168 118 H CA -0.843 55.253 56.048 0.080 0.000 1.163 118 H CB 2.529 32.307 29.762 0.025 0.000 1.778 118 H HN 0.390 nan 8.280 nan 0.000 0.551 119 V N 2.615 122.497 119.914 -0.054 0.000 2.817 119 V HA 0.578 4.698 4.120 -0.001 0.000 0.303 119 V C -2.041 173.904 176.094 -0.248 0.000 1.151 119 V CA -0.332 61.940 62.300 -0.047 0.000 0.929 119 V CB 0.857 32.686 31.823 0.011 0.000 1.030 119 V HN 0.755 nan 8.190 nan 0.000 0.427 120 Y N 3.415 123.807 120.300 0.153 0.000 2.655 120 Y HA 0.824 5.374 4.550 -0.001 0.000 0.336 120 Y C 0.550 176.489 175.900 0.065 0.000 1.154 120 Y CA -0.330 57.836 58.100 0.110 0.000 1.055 120 Y CB 1.774 40.260 38.460 0.042 0.000 1.295 120 Y HN 0.951 nan 8.280 nan 0.000 0.465 121 A N 1.210 124.169 122.820 0.232 0.000 2.483 121 A HA 0.160 4.479 4.320 -0.001 0.000 0.238 121 A C 1.062 178.711 177.584 0.107 0.000 1.070 121 A CA -0.147 51.965 52.037 0.125 0.000 0.770 121 A CB 0.215 19.269 19.000 0.090 0.000 1.008 121 A HN 0.954 nan 8.150 nan 0.000 0.497 122 K N 1.270 121.714 120.400 0.072 0.000 2.015 122 K HA -0.240 4.080 4.320 -0.001 0.000 0.216 122 K C 2.134 178.751 176.600 0.029 0.000 1.052 122 K CA 2.202 58.521 56.287 0.052 0.000 0.937 122 K CB -0.302 32.218 32.500 0.034 0.000 0.719 122 K HN 0.908 nan 8.250 nan 0.000 0.446 123 E N 0.818 121.028 120.200 0.017 0.000 2.401 123 E HA -0.149 4.200 4.350 -0.001 0.000 0.199 123 E C 1.761 178.346 176.600 -0.025 0.000 1.023 123 E CA 1.668 58.065 56.400 -0.004 0.000 0.859 123 E CB -0.951 28.748 29.700 -0.002 0.000 0.780 123 E HN 0.674 nan 8.360 nan 0.000 0.523 124 E N -0.767 119.418 120.200 -0.025 0.000 2.431 124 E HA 0.595 4.944 4.350 -0.001 0.000 0.200 124 E C 2.306 178.796 176.600 -0.183 0.000 0.995 124 E CA 0.930 57.273 56.400 -0.095 0.000 0.915 124 E CB -0.371 29.280 29.700 -0.082 0.000 0.930 124 E HN 0.750 nan 8.360 nan 0.000 0.496 125 A N 1.940 124.709 122.820 -0.085 0.000 1.892 125 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 125 A C 1.823 179.320 177.584 -0.145 0.000 1.188 125 A CA 1.933 53.924 52.037 -0.078 0.000 0.631 125 A CB -0.385 18.645 19.000 0.050 0.000 0.822 125 A HN 0.400 nan 8.150 nan 0.000 0.447 126 D N -1.052 119.284 120.400 -0.107 0.000 2.348 126 D HA 0.101 4.740 4.640 -0.001 0.000 0.216 126 D C 1.924 178.144 176.300 -0.132 0.000 0.970 126 D CA 1.293 55.227 54.000 -0.109 0.000 0.889 126 D CB -0.183 40.575 40.800 -0.070 0.000 0.912 126 D HN 0.522 nan 8.370 nan 0.000 0.524 127 R N 0.380 120.782 120.500 -0.163 0.000 2.362 127 R HA 0.278 4.617 4.340 -0.001 0.000 0.227 127 R C 0.974 177.145 176.300 -0.215 0.000 0.905 127 R CA 0.024 56.029 56.100 -0.159 0.000 1.067 127 R CB -0.288 29.934 30.300 -0.129 0.000 1.078 127 R HN 0.102 nan 8.270 nan 0.000 0.516 128 R N 0.211 120.525 120.500 -0.310 0.000 2.888 128 R HA 0.459 4.798 4.340 -0.001 0.000 0.264 128 R C -2.750 173.356 176.300 -0.322 0.000 1.045 128 R CA -2.196 53.678 56.100 -0.377 0.000 0.962 128 R CB 2.323 32.203 30.300 -0.699 0.000 1.210 128 R HN 0.069 nan 8.270 nan 0.000 0.479 129 P HA 0.077 nan 4.420 nan 0.000 0.272 129 P C -2.171 174.954 177.300 -0.292 0.000 1.223 129 P CA -1.026 61.946 63.100 -0.214 0.000 0.784 129 P CB 0.731 32.361 31.700 -0.117 0.000 0.923 130 P HA 0.163 nan 4.420 nan 0.000 0.261 130 P C 1.045 178.071 177.300 -0.457 0.000 1.268 130 P CA 0.335 63.206 63.100 -0.383 0.000 0.833 130 P CB 0.300 31.784 31.700 -0.361 0.000 1.231 131 L N -1.177 119.784 121.223 -0.438 0.000 2.509 131 L HA 0.147 4.486 4.340 -0.001 0.000 0.222 131 L C 2.536 179.281 176.870 -0.207 0.000 1.123 131 L CA 0.494 55.114 54.840 -0.365 0.000 0.856 131 L CB -0.773 41.102 42.059 -0.306 0.000 0.985 131 L HN -0.092 nan 8.230 nan 0.000 0.456 132 A N 1.110 123.818 122.820 -0.188 0.000 1.834 132 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 132 A C 1.909 179.440 177.584 -0.088 0.000 1.203 132 A CA 2.018 53.975 52.037 -0.132 0.000 0.621 132 A CB -0.867 18.051 19.000 -0.136 0.000 0.841 132 A HN 0.406 nan 8.150 nan 0.000 0.446 133 E N -0.725 119.430 120.200 -0.074 0.000 2.452 133 E HA 0.518 4.867 4.350 -0.001 0.000 0.293 133 E C -0.366 176.221 176.600 -0.021 0.000 1.535 133 E CA -0.268 56.109 56.400 -0.039 0.000 1.816 133 E CB -0.718 28.966 29.700 -0.028 0.000 1.494 133 E HN 0.399 nan 8.360 nan 0.000 0.464 134 L N 0.579 121.787 121.223 -0.026 0.000 2.317 134 L HA 0.743 5.082 4.340 -0.001 0.000 0.281 134 L C 1.000 177.879 176.870 0.014 0.000 1.024 134 L CA -0.589 54.252 54.840 0.002 0.000 0.810 134 L CB 1.983 44.033 42.059 -0.014 0.000 1.240 134 L HN 0.299 nan 8.230 nan 0.000 0.427 135 G N 3.606 112.425 108.800 0.032 0.000 2.653 135 G HA2 0.399 4.359 3.960 -0.001 0.000 0.265 135 G HA3 0.399 4.359 3.960 -0.001 0.000 0.265 135 G C -2.535 172.383 174.900 0.030 0.000 1.237 135 G CA -0.784 44.337 45.100 0.035 0.000 0.946 135 G HN 0.560 nan 8.290 nan 0.000 0.522 136 P HA 0.170 nan 4.420 nan 0.000 0.274 136 P C -0.526 176.780 177.300 0.010 0.000 1.237 136 P CA -0.311 62.824 63.100 0.058 0.000 0.793 136 P CB 1.026 32.808 31.700 0.137 0.000 0.977 137 E N 2.434 122.650 120.200 0.028 0.000 2.316 137 E HA 0.073 4.422 4.350 -0.001 0.000 0.275 137 E C -1.327 175.283 176.600 0.015 0.000 1.029 137 E CA -1.690 54.709 56.400 -0.001 0.000 0.871 137 E CB 0.372 30.077 29.700 0.009 0.000 1.022 137 E HN 0.370 nan 8.360 nan 0.000 0.418 138 P HA -0.126 nan 4.420 nan 0.000 0.218 138 P C 0.840 178.241 177.300 0.168 0.000 1.148 138 P CA 1.036 64.141 63.100 0.007 0.000 0.822 138 P CB 0.339 32.077 31.700 0.062 0.000 0.784 139 L N -0.050 121.213 121.223 0.067 0.000 2.805 139 L HA 0.169 4.508 4.340 -0.001 0.000 0.237 139 L C 0.808 177.724 176.870 0.076 0.000 1.252 139 L CA -0.227 54.648 54.840 0.059 0.000 1.064 139 L CB -0.456 41.597 42.059 -0.009 0.000 1.361 139 L HN 0.043 nan 8.230 nan 0.000 0.474 140 S N -3.397 112.380 115.700 0.128 0.000 2.595 140 S HA 0.527 4.996 4.470 -0.001 0.000 0.281 140 S C -2.327 172.362 174.600 0.149 0.000 1.117 140 S CA -1.289 56.977 58.200 0.109 0.000 0.873 140 S CB 2.051 65.300 63.200 0.081 0.000 1.108 140 S HN -0.217 nan 8.310 nan 0.000 0.477 141 P HA -0.003 nan 4.420 nan 0.000 0.221 141 P C 1.430 178.787 177.300 0.094 0.000 1.145 141 P CA 1.546 64.696 63.100 0.085 0.000 0.795 141 P CB -0.157 31.572 31.700 0.050 0.000 0.775 142 A N -1.476 121.414 122.820 0.118 0.000 1.972 142 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 142 A C 0.941 178.652 177.584 0.212 0.000 1.169 142 A CA 0.828 52.941 52.037 0.128 0.000 0.635 142 A CB -1.163 17.907 19.000 0.116 0.000 0.810 142 A HN 0.167 nan 8.150 nan 0.000 0.446 143 F N 1.051 121.048 119.950 0.078 0.000 2.410 143 F HA 0.531 5.058 4.527 -0.000 0.000 0.349 143 F C 0.417 176.297 175.800 0.132 0.000 1.117 143 F CA -0.613 57.458 58.000 0.119 0.000 1.104 143 F CB 1.305 40.411 39.000 0.175 0.000 1.122 143 F HN 0.159 nan 8.300 nan 0.000 0.483 144 S N 5.100 120.509 115.700 -0.485 0.000 2.671 144 S HA 0.584 5.053 4.470 -0.001 0.000 0.277 144 S C -2.665 171.321 174.600 -1.023 0.000 1.165 144 S CA -1.350 56.419 58.200 -0.719 0.000 0.822 144 S CB 2.031 65.023 63.200 -0.348 0.000 1.150 144 S HN 0.247 nan 8.310 nan 0.000 0.479 145 P HA 0.070 nan 4.420 nan 0.000 0.217 145 P C 1.549 178.643 177.300 -0.345 0.000 1.150 145 P CA 1.919 64.659 63.100 -0.599 0.000 0.832 145 P CB -0.197 31.262 31.700 -0.402 0.000 0.787 146 A N 0.011 122.658 122.820 -0.288 0.000 1.858 146 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 146 A C 2.447 179.946 177.584 -0.142 0.000 1.190 146 A CA 2.363 54.297 52.037 -0.172 0.000 0.617 146 A CB -2.013 16.907 19.000 -0.135 0.000 0.827 146 A HN 0.149 nan 8.150 nan 0.000 0.443 147 V N -0.995 118.821 119.914 -0.163 0.000 3.026 147 V HA 0.009 4.128 4.120 -0.001 0.000 0.265 147 V C 2.251 178.320 176.094 -0.041 0.000 1.121 147 V CA 2.339 64.595 62.300 -0.073 0.000 1.142 147 V CB -0.540 31.270 31.823 -0.021 0.000 0.730 147 V HN 0.428 nan 8.190 nan 0.000 0.503 148 L N -0.647 120.496 121.223 -0.133 0.000 2.463 148 L HA 0.486 4.826 4.340 -0.001 0.000 0.219 148 L C 2.436 179.290 176.870 -0.025 0.000 1.088 148 L CA 1.632 56.445 54.840 -0.044 0.000 0.849 148 L CB -0.259 41.723 42.059 -0.128 0.000 1.012 148 L HN 0.260 nan 8.230 nan 0.000 0.468 149 A N -0.207 122.578 122.820 -0.058 0.000 1.874 149 A HA 0.008 4.328 4.320 -0.001 0.000 0.214 149 A C 2.284 179.856 177.584 -0.020 0.000 1.189 149 A CA 1.446 53.459 52.037 -0.039 0.000 0.615 149 A CB -0.992 17.975 19.000 -0.054 0.000 0.830 149 A HN 0.420 nan 8.150 nan 0.000 0.443 150 E N 0.496 120.684 120.200 -0.020 0.000 2.136 150 E HA -0.302 4.047 4.350 -0.001 0.000 0.202 150 E C 2.077 178.679 176.600 0.004 0.000 1.019 150 E CA 1.929 58.324 56.400 -0.008 0.000 0.819 150 E CB -0.722 28.975 29.700 -0.005 0.000 0.739 150 E HN 0.560 nan 8.360 nan 0.000 0.458 151 R N -0.637 119.873 120.500 0.015 0.000 2.093 151 R HA 0.256 4.595 4.340 -0.001 0.000 0.224 151 R C 2.707 179.018 176.300 0.018 0.000 1.101 151 R CA 1.200 57.314 56.100 0.024 0.000 0.979 151 R CB -0.717 29.610 30.300 0.044 0.000 0.877 151 R HN 0.499 nan 8.270 nan 0.000 0.441 152 A N 1.586 124.414 122.820 0.013 0.000 1.898 152 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 152 A C 2.235 179.821 177.584 0.002 0.000 1.181 152 A CA 1.630 53.672 52.037 0.008 0.000 0.620 152 A CB -0.793 18.209 19.000 0.004 0.000 0.819 152 A HN 0.212 nan 8.150 nan 0.000 0.442 153 V N -1.784 118.129 119.914 -0.002 0.000 3.593 153 V HA 0.412 4.532 4.120 -0.001 0.000 0.275 153 V C 1.437 177.531 176.094 -0.001 0.000 1.237 153 V CA 2.020 64.317 62.300 -0.004 0.000 1.194 153 V CB -1.854 29.964 31.823 -0.008 0.000 0.949 153 V HN 0.597 nan 8.190 nan 0.000 0.467 154 K N -0.261 120.140 120.400 0.002 0.000 2.895 154 K HA 0.608 4.927 4.320 -0.001 0.000 0.200 154 K C -0.064 176.539 176.600 0.005 0.000 1.133 154 K CA 0.533 56.822 56.287 0.003 0.000 1.060 154 K CB 0.538 33.041 32.500 0.005 0.000 0.735 154 K HN 0.712 nan 8.250 nan 0.000 0.451 155 T N -1.724 112.833 114.554 0.005 0.000 2.977 155 T HA 0.482 4.831 4.350 -0.001 0.000 0.345 155 T C 0.786 175.489 174.700 0.004 0.000 1.562 155 T CA 0.791 62.895 62.100 0.006 0.000 1.090 155 T CB 1.476 70.350 68.868 0.010 0.000 1.383 155 T HN 0.402 nan 8.240 nan 0.000 0.484 156 K N 2.484 122.886 120.400 0.004 0.000 2.243 156 K HA 0.236 4.555 4.320 -0.001 0.000 0.201 156 K C 1.129 177.731 176.600 0.003 0.000 1.051 156 K CA 1.277 57.565 56.287 0.003 0.000 0.970 156 K CB -0.597 nan 32.500 nan 0.000 0.755 156 K HN 0.862 nan 8.250 nan 0.000 0.465 157 R N 1.524 122.028 120.500 0.006 0.000 2.767 157 R HA 0.033 4.373 4.340 -0.001 0.000 0.264 157 R C 0.415 176.719 176.300 0.006 0.000 0.987 157 R CA 0.370 56.474 56.100 0.008 0.000 1.114 157 R CB -0.468 29.840 30.300 0.013 0.000 0.976 157 R HN 0.357 nan 8.270 nan 0.000 0.437 158 S N 0.334 116.038 115.700 0.007 0.000 2.587 158 S HA -0.046 4.424 4.470 -0.001 0.000 0.260 158 S C 1.096 175.701 174.600 0.009 0.000 1.353 158 S CA -0.351 57.851 58.200 0.004 0.000 0.995 158 S CB 1.392 64.594 63.200 0.004 0.000 0.912 158 S HN 0.607 nan 8.310 nan 0.000 0.568 159 V N 1.133 121.051 119.914 0.006 0.000 2.719 159 V HA -0.031 4.088 4.120 -0.001 0.000 0.252 159 V C 2.451 178.556 176.094 0.018 0.000 1.065 159 V CA 2.047 64.354 62.300 0.011 0.000 1.086 159 V CB -0.883 30.944 31.823 0.007 0.000 0.700 159 V HN 1.023 nan 8.190 nan 0.000 0.467 160 K N 0.276 120.691 120.400 0.025 0.000 2.057 160 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 160 K C 2.080 178.705 176.600 0.043 0.000 1.050 160 K CA 1.447 57.759 56.287 0.042 0.000 0.935 160 K CB -0.413 32.120 32.500 0.055 0.000 0.715 160 K HN 0.503 nan 8.250 nan 0.000 0.439 161 A N 1.146 123.987 122.820 0.035 0.000 2.019 161 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 161 A C 1.993 179.598 177.584 0.035 0.000 1.164 161 A CA 1.176 53.234 52.037 0.036 0.000 0.644 161 A CB -0.440 18.577 19.000 0.028 0.000 0.805 161 A HN 0.420 nan 8.150 nan 0.000 0.449 162 L N -1.355 119.885 121.223 0.029 0.000 2.131 162 L HA 0.044 4.383 4.340 -0.001 0.000 0.206 162 L C 1.856 178.742 176.870 0.028 0.000 1.087 162 L CA 1.218 56.075 54.840 0.029 0.000 0.767 162 L CB -0.187 41.888 42.059 0.025 0.000 0.917 162 L HN 0.224 nan 8.230 nan 0.000 0.441 163 L N -0.828 120.405 121.223 0.016 0.000 2.240 163 L HA -0.029 4.311 4.340 -0.001 0.000 0.211 163 L C 2.133 179.030 176.870 0.045 0.000 1.106 163 L CA 1.318 56.150 54.840 -0.013 0.000 0.793 163 L CB -0.751 41.272 42.059 -0.060 0.000 0.927 163 L HN 0.218 nan 8.230 nan 0.000 0.446 164 L N -0.959 120.305 121.223 0.068 0.000 2.291 164 L HA -0.062 4.278 4.340 -0.001 0.000 0.214 164 L C 0.594 177.517 176.870 0.088 0.000 1.120 164 L CA 0.162 55.059 54.840 0.095 0.000 0.799 164 L CB -0.282 41.828 42.059 0.085 0.000 0.925 164 L HN 0.187 nan 8.230 nan 0.000 0.446 165 D N 0.506 120.946 120.400 0.068 0.000 2.346 165 D HA -0.046 4.593 4.640 -0.001 0.000 0.260 165 D C 1.047 177.390 176.300 0.071 0.000 1.252 165 D CA 0.095 54.133 54.000 0.063 0.000 0.895 165 D CB 1.063 41.892 40.800 0.049 0.000 1.097 165 D HN 0.046 nan 8.370 nan 0.000 0.489 166 Q N 2.067 121.918 119.800 0.084 0.000 2.364 166 Q HA -0.100 4.239 4.340 -0.001 0.000 0.209 166 Q C 1.817 177.860 176.000 0.071 0.000 0.977 166 Q CA 1.163 57.023 55.803 0.096 0.000 0.885 166 Q CB -0.498 28.321 28.738 0.135 0.000 0.941 166 Q HN 0.701 nan 8.270 nan 0.000 0.464 167 T N -3.098 111.491 114.554 0.057 0.000 3.023 167 T HA 0.021 4.371 4.350 -0.001 0.000 0.266 167 T C 1.974 176.703 174.700 0.048 0.000 1.093 167 T CA 0.691 62.817 62.100 0.044 0.000 1.129 167 T CB -0.231 68.658 68.868 0.035 0.000 0.899 167 T HN -0.004 nan 8.240 nan 0.000 0.491 168 V N 0.594 120.539 119.914 0.052 0.000 2.302 168 V HA 0.234 4.354 4.120 -0.001 0.000 0.243 168 V C 1.169 177.300 176.094 0.062 0.000 1.036 168 V CA 0.966 63.307 62.300 0.068 0.000 1.020 168 V CB 0.094 31.957 31.823 0.066 0.000 0.657 168 V HN 0.507 nan 8.190 nan 0.000 0.453 169 V N -0.864 119.049 119.914 -0.001 0.000 2.851 169 V HA 0.812 4.931 4.120 -0.001 0.000 0.307 169 V C -0.988 175.093 176.094 -0.022 0.000 1.129 169 V CA -0.383 61.835 62.300 -0.136 0.000 0.932 169 V CB 1.707 33.251 31.823 -0.466 0.000 1.024 169 V HN 0.323 nan 8.190 nan 0.000 0.426 170 A N 4.129 126.937 122.820 -0.021 0.000 2.301 170 A HA 0.788 5.108 4.320 -0.001 0.000 0.298 170 A C 1.180 178.783 177.584 0.032 0.000 1.185 170 A CA 0.498 52.562 52.037 0.045 0.000 0.830 170 A CB 0.748 19.778 19.000 0.050 0.000 1.112 170 A HN 2.545 nan 8.150 nan 0.000 0.508 171 G N 1.145 109.975 108.800 0.050 0.000 2.316 171 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.203 171 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.203 171 G C -0.036 174.778 174.900 -0.144 0.000 0.999 171 G CA -0.241 44.810 45.100 -0.082 0.000 0.649 171 G HN 0.578 nan 8.290 nan 0.000 0.489 172 F N 1.883 121.821 119.950 -0.021 0.000 2.399 172 F HA 0.620 5.146 4.527 -0.001 0.000 0.342 172 F C 1.183 177.021 175.800 0.063 0.000 1.106 172 F CA 0.743 58.762 58.000 0.032 0.000 1.196 172 F CB 1.636 40.651 39.000 0.025 0.000 1.163 172 F HN 0.289 nan 8.300 nan 0.000 0.547 173 G N 1.342 110.293 108.800 0.252 0.000 3.105 173 G HA2 0.137 4.096 3.960 -0.001 0.000 0.277 173 G HA3 0.137 4.096 3.960 -0.001 0.000 0.277 173 G C 0.317 175.280 174.900 0.105 0.000 1.375 173 G CA -0.709 44.480 45.100 0.147 0.000 0.962 173 G HN 0.613 nan 8.290 nan 0.000 0.541 174 N N -1.121 117.601 118.700 0.036 0.000 2.094 174 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 174 N C 2.160 177.598 175.510 -0.121 0.000 1.023 174 N CA 1.133 54.198 53.050 0.025 0.000 0.857 174 N CB -0.108 38.418 38.487 0.064 0.000 1.013 174 N HN 0.477 nan 8.380 nan 0.000 0.426 175 I N -0.353 119.950 120.570 -0.444 0.000 2.133 175 I HA -0.265 3.904 4.170 -0.001 0.000 0.238 175 I C 1.366 177.218 176.117 -0.441 0.000 1.074 175 I CA 1.241 62.053 61.300 -0.813 0.000 1.342 175 I CB -0.447 36.864 38.000 -1.149 0.000 1.053 175 I HN 0.193 nan 8.210 nan 0.000 0.404 176 Y N -0.296 120.007 120.300 0.005 0.000 2.561 176 Y HA -0.044 4.505 4.550 -0.001 0.000 0.291 176 Y C 2.348 178.416 175.900 0.280 0.000 1.141 176 Y CA 0.135 58.322 58.100 0.145 0.000 1.303 176 Y CB -0.255 38.240 38.460 0.059 0.000 1.015 176 Y HN -0.075 nan 8.280 nan 0.000 0.547 177 V N -0.197 119.909 119.914 0.320 0.000 2.346 177 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 177 V C 1.597 177.826 176.094 0.225 0.000 1.037 177 V CA 1.875 64.327 62.300 0.253 0.000 1.029 177 V CB -0.326 31.608 31.823 0.185 0.000 0.663 177 V HN 0.286 nan 8.190 nan 0.000 0.454 178 D N -0.267 120.269 120.400 0.226 0.000 2.117 178 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 178 D C 2.292 178.779 176.300 0.311 0.000 0.987 178 D CA 0.943 55.108 54.000 0.276 0.000 0.829 178 D CB -0.122 40.886 40.800 0.346 0.000 0.961 178 D HN 0.366 nan 8.370 nan 0.000 0.460 179 E N 0.324 120.706 120.200 0.304 0.000 2.077 179 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 179 E C 2.226 179.072 176.600 0.409 0.000 0.989 179 E CA 0.586 57.218 56.400 0.387 0.000 0.800 179 E CB -0.337 29.609 29.700 0.410 0.000 0.746 179 E HN 0.120 nan 8.360 nan 0.000 0.452 180 S N 1.052 116.960 115.700 0.347 0.000 2.368 180 S HA -0.077 4.393 4.470 -0.001 0.000 0.225 180 S C 2.137 176.853 174.600 0.194 0.000 1.030 180 S CA 0.731 59.092 58.200 0.268 0.000 0.999 180 S CB -0.199 63.138 63.200 0.229 0.000 0.844 180 S HN 0.170 nan 8.310 nan 0.000 0.459 181 L N -0.048 121.291 121.223 0.194 0.000 2.201 181 L HA -0.040 4.300 4.340 -0.001 0.000 0.212 181 L C 2.111 179.073 176.870 0.153 0.000 1.105 181 L CA 0.886 55.811 54.840 0.143 0.000 0.775 181 L CB -0.383 41.759 42.059 0.138 0.000 0.913 181 L HN 0.288 nan 8.230 nan 0.000 0.440 182 F N 0.890 120.905 119.950 0.108 0.000 2.128 182 F HA -0.114 4.413 4.527 -0.001 0.000 0.295 182 F C 2.543 178.341 175.800 -0.002 0.000 1.100 182 F CA 1.244 59.287 58.000 0.072 0.000 1.260 182 F CB -0.110 38.949 39.000 0.098 0.000 1.009 182 F HN -0.182 nan 8.300 nan 0.000 0.476 183 R N 0.054 120.531 120.500 -0.038 0.000 2.189 183 R HA 0.006 4.345 4.340 -0.001 0.000 0.223 183 R C 2.007 178.210 176.300 -0.162 0.000 1.092 183 R CA 0.937 56.945 56.100 -0.153 0.000 0.989 183 R CB -0.489 29.870 30.300 0.097 0.000 0.876 183 R HN 0.369 nan 8.270 nan 0.000 0.457 184 A N -0.030 122.733 122.820 -0.095 0.000 2.267 184 A HA 0.280 4.600 4.320 -0.001 0.000 0.213 184 A C 1.216 178.738 177.584 -0.104 0.000 1.192 184 A CA 0.451 52.446 52.037 -0.069 0.000 0.851 184 A CB 0.182 19.177 19.000 -0.010 0.000 0.881 184 A HN 0.331 nan 8.150 nan 0.000 0.494 185 G N -0.150 108.546 108.800 -0.173 0.000 2.272 185 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.280 185 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.280 185 G C -0.184 174.676 174.900 -0.065 0.000 1.067 185 G CA 0.545 45.553 45.100 -0.153 0.000 0.902 185 G HN 0.535 nan 8.290 nan 0.000 0.500 186 I N -0.026 120.526 120.570 -0.030 0.000 2.499 186 I HA 0.361 4.531 4.170 -0.001 0.000 0.288 186 I C 0.741 176.861 176.117 0.004 0.000 1.048 186 I CA -1.092 60.202 61.300 -0.011 0.000 1.062 186 I CB 1.748 39.746 38.000 -0.004 0.000 1.238 186 I HN -0.044 nan 8.210 nan 0.000 0.426 187 L N 7.955 129.162 121.223 -0.027 0.000 2.453 187 L HA 0.127 4.467 4.340 -0.001 0.000 0.272 187 L C -0.978 175.852 176.870 -0.066 0.000 1.182 187 L CA -1.035 53.755 54.840 -0.082 0.000 0.858 187 L CB 0.665 42.638 42.059 -0.144 0.000 1.120 187 L HN 0.429 nan 8.230 nan 0.000 0.474 188 P HA -0.118 nan 4.420 nan 0.000 0.216 188 P C 1.173 178.449 177.300 -0.040 0.000 1.153 188 P CA 1.241 64.329 63.100 -0.020 0.000 0.848 188 P CB 0.180 31.895 31.700 0.025 0.000 0.787 189 G N 0.350 109.097 108.800 -0.090 0.000 2.776 189 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.209 189 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.209 189 G C 0.902 175.772 174.900 -0.050 0.000 1.145 189 G CA -0.344 44.717 45.100 -0.065 0.000 0.791 189 G HN 0.386 nan 8.290 nan 0.000 0.530 190 R N 0.438 120.908 120.500 -0.050 0.000 2.539 190 R HA 0.325 4.664 4.340 -0.001 0.000 0.275 190 R C -2.802 173.486 176.300 -0.019 0.000 1.077 190 R CA -1.297 54.782 56.100 -0.035 0.000 1.097 190 R CB 0.338 30.617 30.300 -0.035 0.000 1.018 190 R HN -0.150 nan 8.270 nan 0.000 0.483 191 P HA -0.011 nan 4.420 nan 0.000 0.268 191 P C -0.294 177.003 177.300 -0.006 0.000 1.204 191 P CA 0.384 63.479 63.100 -0.008 0.000 0.768 191 P CB 1.155 32.850 31.700 -0.008 0.000 0.842 192 A N 4.216 127.035 122.820 -0.001 0.000 2.019 192 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 192 A C 1.996 179.579 177.584 -0.001 0.000 1.164 192 A CA 1.941 53.978 52.037 0.001 0.000 0.644 192 A CB -1.314 17.690 19.000 0.007 0.000 0.805 192 A HN 0.541 nan 8.150 nan 0.000 0.449 193 A N 0.104 122.922 122.820 -0.002 0.000 2.119 193 A HA 0.090 4.410 4.320 -0.001 0.000 0.216 193 A C 2.084 179.664 177.584 -0.007 0.000 1.152 193 A CA 1.419 53.453 52.037 -0.004 0.000 0.708 193 A CB -0.620 18.378 19.000 -0.003 0.000 0.805 193 A HN 0.935 nan 8.150 nan 0.000 0.460 194 S N -0.877 114.818 115.700 -0.007 0.000 2.754 194 S HA 0.364 4.833 4.470 -0.001 0.000 0.223 194 S C -0.013 174.581 174.600 -0.010 0.000 0.951 194 S CA -0.271 57.924 58.200 -0.009 0.000 0.954 194 S CB -0.628 62.566 63.200 -0.011 0.000 0.780 194 S HN 0.139 nan 8.310 nan 0.000 0.509 195 L N 3.159 124.377 121.223 -0.010 0.000 2.282 195 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 195 L C 0.692 177.554 176.870 -0.013 0.000 1.033 195 L CA -0.008 54.825 54.840 -0.011 0.000 0.807 195 L CB 1.579 43.633 42.059 -0.009 0.000 1.209 195 L HN 0.354 nan 8.230 nan 0.000 0.423 196 S N 1.336 117.028 115.700 -0.014 0.000 2.617 196 S HA 0.390 4.860 4.470 -0.001 0.000 0.259 196 S C 1.421 176.010 174.600 -0.018 0.000 1.301 196 S CA 0.023 58.214 58.200 -0.015 0.000 0.984 196 S CB 0.521 63.712 63.200 -0.015 0.000 0.954 196 S HN 0.766 nan 8.310 nan 0.000 0.572 197 S N 1.017 116.705 115.700 -0.020 0.000 2.371 197 S HA 0.049 4.519 4.470 -0.001 0.000 0.224 197 S C 2.112 176.698 174.600 -0.024 0.000 1.029 197 S CA 1.663 59.848 58.200 -0.026 0.000 0.978 197 S CB -1.518 61.666 63.200 -0.027 0.000 0.833 197 S HN 1.119 nan 8.310 nan 0.000 0.466 198 K N 1.102 121.490 120.400 -0.019 0.000 2.152 198 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 198 K C 1.838 178.430 176.600 -0.013 0.000 1.048 198 K CA 1.828 58.105 56.287 -0.016 0.000 0.933 198 K CB -0.886 31.605 32.500 -0.014 0.000 0.721 198 K HN 0.799 nan 8.250 nan 0.000 0.447 199 E N -0.328 119.864 120.200 -0.014 0.000 2.076 199 E HA -0.012 4.337 4.350 -0.001 0.000 0.190 199 E C 2.117 178.714 176.600 -0.005 0.000 0.979 199 E CA 0.725 57.118 56.400 -0.011 0.000 0.807 199 E CB -0.077 29.616 29.700 -0.012 0.000 0.761 199 E HN 0.395 nan 8.360 nan 0.000 0.454 200 I N 1.798 122.361 120.570 -0.012 0.000 2.091 200 I HA -0.305 3.865 4.170 -0.001 0.000 0.239 200 I C 2.843 178.960 176.117 -0.002 0.000 1.061 200 I CA 2.160 63.452 61.300 -0.013 0.000 1.317 200 I CB -1.685 36.294 38.000 -0.035 0.000 1.031 200 I HN 0.211 nan 8.210 nan 0.000 0.401 201 E N 1.045 121.236 120.200 -0.015 0.000 2.097 201 E HA -0.309 4.040 4.350 -0.001 0.000 0.196 201 E C 2.278 178.910 176.600 0.052 0.000 1.000 201 E CA 1.973 58.374 56.400 0.002 0.000 0.804 201 E CB -0.843 28.846 29.700 -0.018 0.000 0.740 201 E HN 0.398 nan 8.360 nan 0.000 0.454 202 R N -0.291 120.225 120.500 0.027 0.000 2.081 202 R HA -0.005 4.334 4.340 -0.001 0.000 0.235 202 R C 2.305 178.626 176.300 0.036 0.000 1.131 202 R CA 1.601 57.717 56.100 0.026 0.000 0.960 202 R CB -0.809 29.493 30.300 0.004 0.000 0.856 202 R HN 0.466 nan 8.270 nan 0.000 0.436 203 L N -0.051 121.193 121.223 0.036 0.000 2.093 203 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 203 L C 2.148 179.052 176.870 0.057 0.000 1.085 203 L CA 2.391 57.254 54.840 0.038 0.000 0.755 203 L CB -0.817 41.259 42.059 0.028 0.000 0.904 203 L HN 0.462 nan 8.230 nan 0.000 0.435 204 H N -0.947 118.112 119.070 -0.018 0.000 2.387 204 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 204 H C 2.194 177.547 175.328 0.041 0.000 1.090 204 H CA 1.852 57.885 56.048 -0.025 0.000 1.332 204 H CB 0.047 29.712 29.762 -0.161 0.000 1.386 204 H HN 0.389 nan 8.280 nan 0.000 0.516 205 E N 0.063 120.256 120.200 -0.012 0.000 2.152 205 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 205 E C 1.937 178.530 176.600 -0.011 0.000 0.983 205 E CA 1.132 57.515 56.400 -0.029 0.000 0.818 205 E CB -0.130 29.602 29.700 0.053 0.000 0.758 205 E HN 0.632 nan 8.360 nan 0.000 0.467 206 E N -0.379 119.837 120.200 0.025 0.000 2.216 206 E HA 0.033 4.382 4.350 -0.001 0.000 0.192 206 E C 2.102 178.769 176.600 0.112 0.000 0.988 206 E CA 0.896 57.339 56.400 0.072 0.000 0.834 206 E CB -0.265 29.482 29.700 0.078 0.000 0.772 206 E HN 0.509 nan 8.360 nan 0.000 0.479 207 M N -0.137 119.517 119.600 0.090 0.000 2.156 207 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 207 M C 2.341 178.784 176.300 0.239 0.000 1.067 207 M CA 0.891 56.315 55.300 0.207 0.000 1.131 207 M CB -0.123 32.507 32.600 0.050 0.000 1.368 207 M HN -0.077 nan 8.290 nan 0.000 0.416 208 V N 0.459 120.417 119.914 0.072 0.000 2.295 208 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 208 V C 2.577 178.686 176.094 0.025 0.000 1.049 208 V CA 2.104 64.423 62.300 0.032 0.000 1.024 208 V CB -1.105 30.673 31.823 -0.076 0.000 0.648 208 V HN 0.521 nan 8.190 nan 0.000 0.447 209 A N -0.850 121.992 122.820 0.036 0.000 2.015 209 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 209 A C 2.338 179.960 177.584 0.064 0.000 1.163 209 A CA 2.218 54.285 52.037 0.049 0.000 0.646 209 A CB -0.646 18.396 19.000 0.070 0.000 0.806 209 A HN 0.525 nan 8.150 nan 0.000 0.448 210 T N 0.058 114.669 114.554 0.094 0.000 2.814 210 T HA 0.006 4.355 4.350 -0.001 0.000 0.254 210 T C 1.780 176.383 174.700 -0.162 0.000 1.037 210 T CA 1.006 63.165 62.100 0.098 0.000 1.143 210 T CB -0.198 68.820 68.868 0.249 0.000 0.866 210 T HN 0.256 nan 8.240 nan 0.000 0.431 211 I N 1.866 122.315 120.570 -0.202 0.000 2.264 211 I HA -0.101 4.068 4.170 -0.001 0.000 0.248 211 I C 2.753 178.655 176.117 -0.358 0.000 1.111 211 I CA 1.311 62.341 61.300 -0.449 0.000 1.382 211 I CB -1.651 36.090 38.000 -0.431 0.000 1.060 211 I HN 0.311 nan 8.210 nan 0.000 0.418 212 G N 0.189 108.871 108.800 -0.197 0.000 2.404 212 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.215 212 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.215 212 G C 1.594 176.399 174.900 -0.158 0.000 1.174 212 G CA 0.381 45.393 45.100 -0.147 0.000 0.780 212 G HN 0.404 nan 8.290 nan 0.000 0.537 213 E N 0.510 120.629 120.200 -0.135 0.000 2.051 213 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 213 E C 2.955 179.418 176.600 -0.228 0.000 0.991 213 E CA 0.815 57.164 56.400 -0.085 0.000 0.799 213 E CB -0.215 29.541 29.700 0.092 0.000 0.748 213 E HN 0.382 nan 8.360 nan 0.000 0.449 214 A N 0.918 123.354 122.820 -0.641 0.000 1.908 214 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 214 A C 2.499 179.842 177.584 -0.401 0.000 1.181 214 A CA 1.363 52.846 52.037 -0.923 0.000 0.627 214 A CB -0.740 17.498 19.000 -1.270 0.000 0.818 214 A HN 0.131 nan 8.150 nan 0.000 0.445 215 V N -0.666 119.045 119.914 -0.338 0.000 2.343 215 V HA -0.332 3.787 4.120 -0.001 0.000 0.247 215 V C 3.214 179.236 176.094 -0.120 0.000 1.051 215 V CA 2.673 64.846 62.300 -0.211 0.000 1.036 215 V CB -1.119 30.586 31.823 -0.196 0.000 0.654 215 V HN 0.717 nan 8.190 nan 0.000 0.451 216 M N -0.936 118.604 119.600 -0.099 0.000 2.700 216 M HA -0.009 4.470 4.480 -0.001 0.000 0.249 216 M C 1.885 178.178 176.300 -0.012 0.000 1.082 216 M CA 1.803 57.075 55.300 -0.046 0.000 1.077 216 M CB -1.261 31.318 32.600 -0.035 0.000 1.477 216 M HN 0.312 nan 8.290 nan 0.000 0.529 217 K N -0.550 119.850 120.400 -0.000 0.000 2.469 217 K HA 0.476 4.795 4.320 -0.001 0.000 0.204 217 K C 1.203 177.840 176.600 0.062 0.000 1.047 217 K CA 0.289 56.616 56.287 0.067 0.000 1.072 217 K CB -0.187 32.418 32.500 0.175 0.000 0.863 217 K HN 1.714 nan 8.250 nan 0.000 0.530 218 G N 1.123 109.928 108.800 0.008 0.000 2.295 218 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.287 218 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.287 218 G C 0.589 175.499 174.900 0.017 0.000 1.055 218 G CA 0.426 45.529 45.100 0.005 0.000 0.922 218 G HN 1.112 nan 8.290 nan 0.000 0.503 219 G N -1.489 107.306 108.800 -0.008 0.000 2.877 219 G HA2 0.227 4.187 3.960 -0.001 0.000 0.279 219 G HA3 0.227 4.187 3.960 -0.001 0.000 0.279 219 G C 0.096 175.087 174.900 0.151 0.000 1.431 219 G CA 0.202 45.321 45.100 0.031 0.000 0.883 219 G HN 1.737 nan 8.290 nan 0.000 0.547 220 S N -0.574 115.240 115.700 0.190 0.000 2.509 220 S HA 0.706 5.175 4.470 -0.001 0.000 0.297 220 S C 0.213 174.854 174.600 0.068 0.000 1.118 220 S CA -0.152 58.160 58.200 0.188 0.000 1.074 220 S CB 1.875 65.224 63.200 0.248 0.000 1.038 220 S HN 0.965 nan 8.310 nan 0.000 0.498 221 T N 2.632 117.196 114.554 0.017 0.000 3.005 221 T HA 0.431 4.781 4.350 -0.001 0.000 0.323 221 T C 0.105 174.794 174.700 -0.017 0.000 1.131 221 T CA -0.554 61.541 62.100 -0.009 0.000 0.977 221 T CB -0.505 68.345 68.868 -0.030 0.000 1.055 221 T HN 0.525 nan 8.240 nan 0.000 0.562 222 V N -0.266 119.650 119.914 0.003 0.000 2.667 222 V HA 1.052 5.172 4.120 -0.001 0.000 0.308 222 V C 0.281 176.387 176.094 0.019 0.000 1.048 222 V CA -0.675 61.641 62.300 0.026 0.000 0.928 222 V CB 0.608 32.478 31.823 0.077 0.000 1.004 222 V HN 1.235 nan 8.190 nan 0.000 0.444 234 T N 1.496 116.125 114.554 0.125 0.000 3.144 234 T HA 0.176 4.526 4.350 -0.001 0.000 0.290 234 T C 1.058 175.901 174.700 0.238 0.000 0.966 234 T CA -0.011 62.185 62.100 0.159 0.000 0.907 234 T CB -0.218 68.778 68.868 0.213 0.000 1.152 234 T HN 0.408 nan 8.240 nan 0.000 0.532 235 F N 2.398 122.408 119.950 0.100 0.000 2.558 235 F HA 0.071 4.597 4.527 -0.001 0.000 0.298 235 F C 2.489 178.362 175.800 0.121 0.000 1.119 235 F CA 0.920 59.022 58.000 0.170 0.000 1.451 235 F CB 0.268 39.339 39.000 0.118 0.000 1.091 235 F HN 0.230 nan 8.300 nan 0.000 0.563 236 Q N -0.571 119.229 119.800 0.001 0.000 2.364 236 Q HA -0.242 4.098 4.340 -0.001 0.000 0.209 236 Q C 0.956 176.793 176.000 -0.272 0.000 0.977 236 Q CA 1.835 57.554 55.803 -0.140 0.000 0.885 236 Q CB -1.385 27.252 28.738 -0.169 0.000 0.941 236 Q HN 0.576 nan 8.270 nan 0.000 0.464 237 H N -0.434 118.519 119.070 -0.195 0.000 2.551 237 H HA 0.101 4.656 4.556 -0.001 0.000 0.266 237 H C 0.749 175.707 175.328 -0.617 0.000 0.977 237 H CA 0.705 56.543 56.048 -0.349 0.000 1.163 237 H CB 0.308 29.864 29.762 -0.343 0.000 1.381 237 H HN 0.423 nan 8.280 nan 0.000 0.581 238 H N -0.235 118.553 119.070 -0.471 0.000 2.542 238 H HA 0.162 4.717 4.556 -0.001 0.000 0.283 238 H C 0.019 174.891 175.328 -0.761 0.000 1.059 238 H CA -0.063 55.560 56.048 -0.708 0.000 1.162 238 H CB 0.749 29.904 29.762 -1.012 0.000 1.539 238 H HN 0.207 nan 8.280 nan 0.000 0.543 239 L N 0.825 121.787 121.223 -0.435 0.000 2.380 239 L HA 0.007 4.346 4.340 -0.001 0.000 0.273 239 L C 0.896 177.596 176.870 -0.283 0.000 1.138 239 L CA -0.107 54.592 54.840 -0.234 0.000 0.832 239 L CB 0.689 42.690 42.059 -0.098 0.000 1.124 239 L HN 0.120 nan 8.230 nan 0.000 0.454 240 Y N 1.562 121.787 120.300 -0.125 0.000 2.396 240 Y HA -0.049 4.501 4.550 -0.001 0.000 0.292 240 Y C 1.778 177.423 175.900 -0.425 0.000 1.128 240 Y CA 1.040 58.948 58.100 -0.320 0.000 1.194 240 Y CB 0.229 38.391 38.460 -0.496 0.000 1.124 240 Y HN 0.492 nan 8.280 nan 0.000 0.543 241 V N -4.598 115.228 119.914 -0.146 0.000 3.137 241 V HA 0.172 4.292 4.120 -0.001 0.000 0.236 241 V C 0.306 176.317 176.094 -0.140 0.000 1.260 241 V CA -0.258 61.960 62.300 -0.138 0.000 1.244 241 V CB -1.042 30.746 31.823 -0.058 0.000 1.016 241 V HN 0.068 nan 8.190 nan 0.000 0.477 242 Y N 3.886 124.049 120.300 -0.229 0.000 2.802 242 Y HA 0.399 4.948 4.550 -0.001 0.000 0.333 242 Y C 1.399 176.967 175.900 -0.553 0.000 1.244 242 Y CA 1.339 59.140 58.100 -0.497 0.000 1.558 242 Y CB -0.025 38.270 38.460 -0.275 0.000 1.233 242 Y HN 0.708 nan 8.280 nan 0.000 0.547 243 G N 5.202 113.053 108.800 -1.582 0.000 2.160 243 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.251 243 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.251 243 G C 0.479 175.147 174.900 -0.387 0.000 1.008 243 G CA 0.268 44.864 45.100 -0.841 0.000 0.724 243 G HN 0.703 nan 8.290 nan 0.000 0.514 244 R N -0.233 120.081 120.500 -0.310 0.000 2.816 244 R HA 0.265 4.604 4.340 -0.001 0.000 0.382 244 R C 0.146 176.397 176.300 -0.082 0.000 1.140 244 R CA -0.554 55.452 56.100 -0.157 0.000 1.050 244 R CB 0.383 30.595 30.300 -0.147 0.000 1.396 244 R HN 0.417 nan 8.270 nan 0.000 0.583 245 Q N 0.281 120.061 119.800 -0.034 0.000 2.349 245 Q HA 0.151 4.491 4.340 -0.001 0.000 0.287 245 Q C 1.201 177.171 176.000 -0.051 0.000 1.044 245 Q CA 1.158 56.946 55.803 -0.025 0.000 0.918 245 Q CB 0.361 29.089 28.738 -0.015 0.000 1.242 245 Q HN 0.506 nan 8.270 nan 0.000 0.405 246 G N 2.214 110.979 108.800 -0.059 0.000 2.321 246 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.287 246 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.287 246 G C -0.433 174.439 174.900 -0.046 0.000 1.018 246 G CA 0.484 45.553 45.100 -0.050 0.000 0.855 246 G HN 0.655 nan 8.290 nan 0.000 0.507 247 N N 0.629 119.298 118.700 -0.053 0.000 2.284 247 N HA 0.458 5.197 4.740 -0.001 0.000 0.300 247 N C -2.620 172.865 175.510 -0.042 0.000 1.047 247 N CA -1.922 51.099 53.050 -0.048 0.000 0.821 247 N CB 2.525 40.976 38.487 -0.061 0.000 1.337 247 N HN -0.021 nan 8.380 nan 0.000 0.482 248 P HA -0.087 nan 4.420 nan 0.000 0.261 248 P C 0.210 177.506 177.300 -0.007 0.000 1.183 248 P CA -0.049 63.044 63.100 -0.012 0.000 0.761 248 P CB 0.330 32.026 31.700 -0.006 0.000 0.785 249 C N 5.159 124.466 119.300 0.012 0.000 2.679 249 C HA 0.042 4.502 4.460 -0.001 0.000 0.417 249 C C 2.060 177.093 174.990 0.072 0.000 1.302 249 C CA 0.013 59.052 59.018 0.035 0.000 1.973 249 C CB -0.858 26.937 27.740 0.091 0.000 2.715 249 C HN 0.602 nan 8.230 nan 0.000 0.628 250 K N 2.249 122.719 120.400 0.117 0.000 2.432 250 K HA 0.014 4.334 4.320 -0.001 0.000 0.196 250 K C 1.979 178.692 176.600 0.189 0.000 1.038 250 K CA 1.038 57.420 56.287 0.159 0.000 0.986 250 K CB 0.137 32.778 32.500 0.234 0.000 0.782 250 K HN 0.664 nan 8.250 nan 0.000 0.485 251 R N -0.564 120.062 120.500 0.210 0.000 2.221 251 R HA 0.067 4.406 4.340 -0.001 0.000 0.195 251 R C 2.219 178.585 176.300 0.110 0.000 0.956 251 R CA 1.040 57.239 56.100 0.164 0.000 1.064 251 R CB 0.368 30.768 30.300 0.167 0.000 1.049 251 R HN 0.321 nan 8.270 nan 0.000 0.534 252 C N -3.384 115.983 119.300 0.112 0.000 3.449 252 C HA 0.536 4.995 4.460 -0.001 0.000 0.404 252 C C 1.472 176.498 174.990 0.061 0.000 1.383 252 C CA 0.314 59.378 59.018 0.077 0.000 1.936 252 C CB 0.846 28.632 27.740 0.077 0.000 2.738 252 C HN 0.566 nan 8.230 nan 0.000 0.663 253 G N 1.177 110.015 108.800 0.062 0.000 2.176 253 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.232 253 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.232 253 G C -0.029 174.888 174.900 0.029 0.000 0.986 253 G CA 0.393 45.517 45.100 0.039 0.000 0.643 253 G HN 0.657 nan 8.290 nan 0.000 0.522 254 T N 2.995 117.573 114.554 0.039 0.000 2.907 254 T HA 0.479 4.828 4.350 -0.001 0.000 0.298 254 T C -2.163 172.540 174.700 0.006 0.000 1.017 254 T CA -0.498 61.618 62.100 0.027 0.000 1.118 254 T CB 1.507 70.400 68.868 0.043 0.000 0.948 254 T HN 0.074 nan 8.240 nan 0.000 0.531 255 P HA 0.098 nan 4.420 nan 0.000 0.263 255 P C -0.056 177.205 177.300 -0.065 0.000 1.195 255 P CA -0.409 62.671 63.100 -0.034 0.000 0.762 255 P CB 0.214 31.895 31.700 -0.033 0.000 0.799 256 I N 3.310 123.831 120.570 -0.081 0.000 2.752 256 I HA 0.021 4.191 4.170 -0.001 0.000 0.287 256 I C 1.228 177.233 176.117 -0.187 0.000 1.188 256 I CA 0.494 61.714 61.300 -0.132 0.000 1.427 256 I CB -0.331 37.604 38.000 -0.108 0.000 1.365 256 I HN 0.408 nan 8.210 nan 0.000 0.585 257 E N 5.111 125.091 120.200 -0.366 0.000 2.232 257 E HA 0.471 4.821 4.350 -0.001 0.000 0.264 257 E C -0.513 175.865 176.600 -0.369 0.000 0.973 257 E CA -0.973 55.187 56.400 -0.401 0.000 0.849 257 E CB 2.510 31.875 29.700 -0.557 0.000 1.198 257 E HN 0.323 nan 8.360 nan 0.000 0.407 258 K N 1.617 121.889 120.400 -0.214 0.000 2.668 258 K HA 0.226 4.546 4.320 -0.001 0.000 0.246 258 K C -0.735 175.815 176.600 -0.083 0.000 0.976 258 K CA -0.102 56.072 56.287 -0.189 0.000 0.902 258 K CB 1.185 33.559 32.500 -0.210 0.000 1.172 258 K HN 0.725 nan 8.250 nan 0.000 0.452 259 T N -1.397 113.156 114.554 -0.001 0.000 2.664 259 T HA 0.528 4.877 4.350 -0.001 0.000 0.232 259 T C -0.510 174.190 174.700 0.001 0.000 0.958 259 T CA -0.559 61.560 62.100 0.031 0.000 1.095 259 T CB 0.985 69.924 68.868 0.117 0.000 1.938 259 T HN 0.131 nan 8.240 nan 0.000 0.536 260 V N 1.127 121.056 119.914 0.025 0.000 2.488 260 V HA 0.615 4.735 4.120 -0.001 0.000 0.293 260 V C -1.108 175.001 176.094 0.024 0.000 1.027 260 V CA -0.665 61.646 62.300 0.018 0.000 0.862 260 V CB 1.477 33.308 31.823 0.015 0.000 1.008 260 V HN 0.761 nan 8.190 nan 0.000 0.428 261 V N 3.792 123.724 119.914 0.031 0.000 2.540 261 V HA 0.750 4.870 4.120 -0.001 0.000 0.302 261 V C 0.713 176.828 176.094 0.035 0.000 1.035 261 V CA 0.135 62.451 62.300 0.027 0.000 0.873 261 V CB 1.587 33.425 31.823 0.025 0.000 0.992 261 V HN 1.357 nan 8.190 nan 0.000 0.428 262 A N 3.911 126.748 122.820 0.028 0.000 2.860 262 A HA -0.007 4.312 4.320 -0.001 0.000 0.267 262 A C 1.737 179.342 177.584 0.035 0.000 1.421 262 A CA 1.420 53.476 52.037 0.032 0.000 0.831 262 A CB -1.667 17.357 19.000 0.040 0.000 1.041 262 A HN 2.710 nan 8.150 nan 0.000 0.623 263 G N -2.843 105.976 108.800 0.031 0.000 2.184 263 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 263 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 263 G C 0.097 175.021 174.900 0.040 0.000 0.975 263 G CA 0.976 46.095 45.100 0.031 0.000 0.642 263 G HN 1.275 nan 8.290 nan 0.000 0.536 264 R N 0.155 120.684 120.500 0.049 0.000 2.803 264 R HA 0.634 4.973 4.340 -0.001 0.000 0.276 264 R C 0.746 177.080 176.300 0.057 0.000 0.978 264 R CA -0.301 55.838 56.100 0.065 0.000 0.939 264 R CB 0.851 31.204 30.300 0.087 0.000 1.179 264 R HN 0.468 nan 8.270 nan 0.000 0.472 265 G N 0.568 109.403 108.800 0.059 0.000 2.414 265 G HA2 0.220 4.180 3.960 -0.001 0.000 0.236 265 G HA3 0.220 4.180 3.960 -0.001 0.000 0.236 265 G C -0.697 174.195 174.900 -0.014 0.000 1.293 265 G CA 0.361 45.458 45.100 -0.005 0.000 0.869 265 G HN 0.367 nan 8.290 nan 0.000 0.556 266 T N 1.698 116.162 114.554 -0.150 0.000 3.011 266 T HA 0.408 4.758 4.350 -0.001 0.000 0.303 266 T C -1.042 173.566 174.700 -0.153 0.000 0.997 266 T CA -0.536 61.544 62.100 -0.034 0.000 1.007 266 T CB 1.238 70.162 68.868 0.092 0.000 1.017 266 T HN 0.634 nan 8.240 nan 0.000 0.443 267 H N 2.279 121.461 119.070 0.186 0.000 2.457 267 H HA 0.708 5.263 4.556 -0.001 0.000 0.335 267 H C -0.548 174.907 175.328 0.212 0.000 1.115 267 H CA -0.671 55.435 56.048 0.097 0.000 1.219 267 H CB 0.999 30.760 29.762 -0.002 0.000 1.471 267 H HN 0.786 nan 8.280 nan 0.000 0.491 268 Y N -1.172 119.221 120.300 0.156 0.000 2.713 268 Y HA 0.459 5.008 4.550 -0.001 0.000 0.335 268 Y C -1.539 174.447 175.900 0.144 0.000 1.222 268 Y CA -1.643 56.557 58.100 0.167 0.000 1.061 268 Y CB 0.535 39.086 38.460 0.151 0.000 1.314 268 Y HN 0.831 nan 8.280 nan 0.000 0.453 269 C N 4.716 124.220 119.300 0.340 0.000 2.303 269 C HA 0.544 5.004 4.460 -0.001 0.000 0.326 269 C C -1.177 174.038 174.990 0.376 0.000 1.285 269 C CA -2.046 57.117 59.018 0.241 0.000 1.675 269 C CB 0.943 28.907 27.740 0.374 0.000 2.289 269 C HN 0.747 nan 8.230 nan 0.000 0.512 270 P HA -0.092 nan 4.420 nan 0.000 0.223 270 P C 1.264 178.670 177.300 0.177 0.000 1.151 270 P CA 1.131 64.413 63.100 0.304 0.000 0.787 270 P CB 0.124 31.961 31.700 0.227 0.000 0.788 271 R N -0.658 119.926 120.500 0.139 0.000 2.087 271 R HA 0.065 4.405 4.340 -0.001 0.000 0.216 271 R C 2.139 178.485 176.300 0.076 0.000 1.114 271 R CA 0.846 57.001 56.100 0.092 0.000 1.002 271 R CB -0.718 29.627 30.300 0.074 0.000 0.903 271 R HN 0.027 nan 8.270 nan 0.000 0.445 272 C N 1.065 120.425 119.300 0.099 0.000 2.435 272 C HA 0.035 4.494 4.460 -0.001 0.000 0.279 272 C C 0.904 175.879 174.990 -0.026 0.000 1.321 272 C CA 0.426 59.455 59.018 0.018 0.000 1.752 272 C CB -0.583 27.171 27.740 0.024 0.000 1.959 272 C HN 0.499 nan 8.230 nan 0.000 0.500 273 Q N -0.456 119.385 119.800 0.069 0.000 2.245 273 Q HA 0.691 5.030 4.340 -0.001 0.000 0.256 273 Q C 0.037 176.056 176.000 0.032 0.000 0.942 273 Q CA 0.062 55.892 55.803 0.045 0.000 0.896 273 Q CB 1.274 30.092 28.738 0.134 0.000 1.272 273 Q HN 0.568 nan 8.270 nan 0.000 0.442 274 R N 0.000 120.498 120.500 -0.003 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 274 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535