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 1l1z_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 VXXXXXXXXX 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 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.706 31.700 0.011 0.000 0.726 3 E N 0.328 120.528 120.200 0.001 0.000 2.469 3 E HA 0.411 4.760 4.350 -0.001 0.000 0.246 3 E C 0.746 177.287 176.600 -0.099 0.000 0.969 3 E CA -1.081 55.312 56.400 -0.012 0.000 0.881 3 E CB 1.428 31.198 29.700 0.118 0.000 1.320 3 E HN 0.335 nan 8.360 nan 0.000 0.421 4 L N 1.176 122.286 121.223 -0.188 0.000 2.021 4 L HA -0.168 4.172 4.340 -0.001 0.000 0.215 4 L C -0.955 175.763 176.870 -0.253 0.000 1.074 4 L CA 1.979 56.673 54.840 -0.243 0.000 0.760 4 L CB -0.715 41.142 42.059 -0.337 0.000 0.889 4 L HN 0.418 nan 8.230 nan 0.000 0.433 5 P HA -0.161 nan 4.420 nan 0.000 0.215 5 P C 1.091 178.291 177.300 -0.167 0.000 1.153 5 P CA 1.446 64.353 63.100 -0.321 0.000 0.853 5 P CB 0.067 31.461 31.700 -0.511 0.000 0.788 6 E N -0.879 119.262 120.200 -0.098 0.000 2.072 6 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 6 E C 1.989 178.561 176.600 -0.048 0.000 0.985 6 E CA 0.842 57.214 56.400 -0.046 0.000 0.801 6 E CB -1.202 28.492 29.700 -0.010 0.000 0.750 6 E HN 0.017 nan 8.360 nan 0.000 0.452 7 V N 0.912 120.785 119.914 -0.069 0.000 2.427 7 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 7 V C 2.240 178.289 176.094 -0.075 0.000 1.051 7 V CA 1.770 64.033 62.300 -0.062 0.000 1.048 7 V CB -0.383 31.385 31.823 -0.092 0.000 0.666 7 V HN 0.195 nan 8.190 nan 0.000 0.456 8 E N 0.639 120.778 120.200 -0.101 0.000 2.150 8 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 8 E C 2.151 178.700 176.600 -0.084 0.000 0.985 8 E CA 1.849 58.187 56.400 -0.103 0.000 0.814 8 E CB -0.443 29.181 29.700 -0.128 0.000 0.752 8 E HN 0.560 nan 8.360 nan 0.000 0.466 9 T N 0.477 114.987 114.554 -0.073 0.000 2.777 9 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 9 T C 1.870 176.551 174.700 -0.031 0.000 1.040 9 T CA 1.293 63.363 62.100 -0.050 0.000 1.141 9 T CB -0.208 68.635 68.868 -0.040 0.000 0.868 9 T HN 0.157 nan 8.240 nan 0.000 0.444 10 I N 0.784 121.343 120.570 -0.019 0.000 2.226 10 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 10 I C 2.811 178.908 176.117 -0.033 0.000 1.100 10 I CA 1.186 62.490 61.300 0.008 0.000 1.374 10 I CB -0.356 37.677 38.000 0.055 0.000 1.057 10 I HN 0.140 nan 8.210 nan 0.000 0.413 11 R N 1.293 121.748 120.500 -0.075 0.000 2.083 11 R HA -0.245 4.095 4.340 -0.001 0.000 0.237 11 R C 2.713 178.954 176.300 -0.098 0.000 1.137 11 R CA 2.215 58.239 56.100 -0.126 0.000 0.951 11 R CB -0.287 29.930 30.300 -0.137 0.000 0.851 11 R HN 0.270 nan 8.270 nan 0.000 0.434 12 R N -0.087 120.370 120.500 -0.072 0.000 2.081 12 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 12 R C 2.244 178.520 176.300 -0.040 0.000 1.131 12 R CA 2.091 58.157 56.100 -0.057 0.000 0.960 12 R CB -1.949 28.321 30.300 -0.050 0.000 0.856 12 R HN 0.491 nan 8.270 nan 0.000 0.436 13 T N -0.555 113.983 114.554 -0.026 0.000 2.942 13 T HA 0.013 4.362 4.350 -0.001 0.000 0.265 13 T C 1.850 176.549 174.700 -0.000 0.000 1.062 13 T CA 1.229 63.324 62.100 -0.008 0.000 1.139 13 T CB -0.181 68.691 68.868 0.007 0.000 0.883 13 T HN 0.270 nan 8.240 nan 0.000 0.468 14 L N 0.981 122.200 121.223 -0.006 0.000 2.179 14 L HA 0.287 4.626 4.340 -0.001 0.000 0.208 14 L C 2.066 178.928 176.870 -0.014 0.000 1.096 14 L CA 1.156 56.001 54.840 0.008 0.000 0.779 14 L CB -0.918 41.145 42.059 0.007 0.000 0.922 14 L HN 0.281 nan 8.230 nan 0.000 0.443 15 L N 1.391 122.583 121.223 -0.051 0.000 1.997 15 L HA -0.146 4.194 4.340 -0.001 0.000 0.216 15 L C -0.586 176.257 176.870 -0.044 0.000 1.074 15 L CA 2.480 57.285 54.840 -0.059 0.000 0.763 15 L CB -1.936 40.078 42.059 -0.075 0.000 0.890 15 L HN 0.258 nan 8.230 nan 0.000 0.434 16 P HA -0.128 nan 4.420 nan 0.000 0.226 16 P C 1.649 178.929 177.300 -0.034 0.000 1.153 16 P CA 1.027 64.107 63.100 -0.034 0.000 0.777 16 P CB 0.006 31.691 31.700 -0.025 0.000 0.794 17 L N -0.429 120.783 121.223 -0.020 0.000 2.492 17 L HA 0.059 4.399 4.340 -0.001 0.000 0.223 17 L C 2.277 179.118 176.870 -0.048 0.000 1.132 17 L CA 1.244 56.078 54.840 -0.011 0.000 0.850 17 L CB -0.871 41.207 42.059 0.031 0.000 0.966 17 L HN 0.083 nan 8.230 nan 0.000 0.454 18 I N -6.579 113.945 120.570 -0.077 0.000 4.730 18 I HA 0.236 4.405 4.170 -0.001 0.000 0.332 18 I C 0.658 176.648 176.117 -0.211 0.000 1.299 18 I CA -0.239 60.950 61.300 -0.185 0.000 1.294 18 I CB 0.510 38.472 38.000 -0.063 0.000 1.317 18 I HN -0.207 nan 8.210 nan 0.000 0.457 19 V N 4.201 124.043 119.914 -0.121 0.000 2.617 19 V HA 0.357 4.477 4.120 -0.001 0.000 0.304 19 V C 1.444 177.465 176.094 -0.122 0.000 1.040 19 V CA 1.863 64.102 62.300 -0.101 0.000 1.149 19 V CB 0.197 31.980 31.823 -0.067 0.000 0.914 19 V HN 0.843 nan 8.190 nan 0.000 0.487 20 G N 4.803 113.538 108.800 -0.109 0.000 2.195 20 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.246 20 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.246 20 G C 0.194 175.015 174.900 -0.132 0.000 0.984 20 G CA 0.241 45.282 45.100 -0.098 0.000 0.633 20 G HN 0.682 nan 8.290 nan 0.000 0.525 21 K N 1.154 121.407 120.400 -0.244 0.000 2.144 21 K HA 0.599 4.918 4.320 -0.001 0.000 0.270 21 K C -0.025 176.498 176.600 -0.129 0.000 1.005 21 K CA -0.069 56.021 56.287 -0.328 0.000 0.932 21 K CB 1.203 33.141 32.500 -0.938 0.000 1.021 21 K HN 0.135 nan 8.250 nan 0.000 0.462 22 T N 2.423 117.002 114.554 0.041 0.000 2.794 22 T HA 0.436 4.786 4.350 -0.001 0.000 0.280 22 T C 0.666 175.560 174.700 0.323 0.000 0.987 22 T CA -0.628 61.561 62.100 0.148 0.000 0.993 22 T CB 0.728 69.648 68.868 0.086 0.000 0.939 22 T HN 0.303 nan 8.240 nan 0.000 0.449 23 I N 2.818 123.557 120.570 0.283 0.000 2.533 23 I HA 0.120 4.289 4.170 -0.001 0.000 0.284 23 I C 1.515 177.695 176.117 0.104 0.000 1.109 23 I CA 0.177 61.600 61.300 0.205 0.000 1.412 23 I CB 0.876 38.954 38.000 0.130 0.000 1.396 23 I HN 0.815 nan 8.210 nan 0.000 0.543 24 E N 3.434 123.672 120.200 0.064 0.000 2.330 24 E HA 0.031 4.380 4.350 -0.001 0.000 0.200 24 E C -0.234 176.368 176.600 0.004 0.000 0.922 24 E CA 0.238 56.661 56.400 0.038 0.000 0.935 24 E CB 0.706 30.434 29.700 0.048 0.000 0.917 24 E HN 0.690 nan 8.360 nan 0.000 0.491 25 D N -1.096 119.289 120.400 -0.025 0.000 2.623 25 D HA 0.286 4.926 4.640 -0.001 0.000 0.241 25 D C -1.826 174.420 176.300 -0.091 0.000 1.241 25 D CA -0.548 53.423 54.000 -0.047 0.000 0.788 25 D CB 2.422 43.198 40.800 -0.041 0.000 1.413 25 D HN -0.115 nan 8.370 nan 0.000 0.429 26 V N 2.558 122.400 119.914 -0.119 0.000 2.525 26 V HA 0.559 4.679 4.120 -0.001 0.000 0.299 26 V C -0.359 175.588 176.094 -0.245 0.000 1.034 26 V CA -0.685 61.481 62.300 -0.224 0.000 0.863 26 V CB 1.757 33.477 31.823 -0.172 0.000 0.999 26 V HN 0.412 nan 8.190 nan 0.000 0.423 27 R N 4.696 124.989 120.500 -0.346 0.000 2.494 27 R HA 0.778 5.117 4.340 -0.001 0.000 0.305 27 R C -1.290 174.557 176.300 -0.754 0.000 0.959 27 R CA -0.624 55.202 56.100 -0.457 0.000 0.864 27 R CB 2.412 32.511 30.300 -0.335 0.000 1.159 27 R HN 0.587 nan 8.270 nan 0.000 0.446 28 I N 2.870 122.974 120.570 -0.776 0.000 2.436 28 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 28 I C -0.201 175.485 176.117 -0.717 0.000 1.010 28 I CA -0.349 60.547 61.300 -0.674 0.000 1.098 28 I CB 1.400 39.183 38.000 -0.362 0.000 1.266 28 I HN 0.609 nan 8.210 nan 0.000 0.434 29 F N 3.894 123.898 119.950 0.090 0.000 2.720 29 F HA 0.197 4.724 4.527 -0.001 0.000 0.301 29 F C 0.414 176.379 175.800 0.274 0.000 1.103 29 F CA -0.440 57.656 58.000 0.159 0.000 1.291 29 F CB 0.366 39.478 39.000 0.187 0.000 1.086 29 F HN 0.418 nan 8.300 nan 0.000 0.592 30 W N 3.005 124.344 121.300 0.066 0.000 2.538 30 W HA 0.260 4.920 4.660 -0.001 0.000 0.291 30 W C -2.485 173.971 176.519 -0.104 0.000 1.020 30 W CA -1.748 55.565 57.345 -0.053 0.000 1.375 30 W CB 1.589 30.902 29.460 -0.244 0.000 1.247 30 W HN -0.133 nan 8.180 nan 0.000 0.377 31 P HA -0.219 nan 4.420 nan 0.000 0.217 31 P C 1.104 178.158 177.300 -0.410 0.000 1.148 31 P CA 2.037 64.893 63.100 -0.406 0.000 0.828 31 P CB 0.218 31.683 31.700 -0.392 0.000 0.783 32 N N -0.788 117.570 118.700 -0.570 0.000 2.348 32 N HA -0.122 4.617 4.740 -0.001 0.000 0.185 32 N C 1.530 176.974 175.510 -0.110 0.000 1.019 32 N CA 0.519 53.387 53.050 -0.304 0.000 0.880 32 N CB -0.421 37.930 38.487 -0.227 0.000 0.965 32 N HN 0.191 nan 8.380 nan 0.000 0.437 33 I N 1.097 121.639 120.570 -0.046 0.000 2.394 33 I HA -0.125 4.044 4.170 -0.001 0.000 0.251 33 I C 0.554 176.565 176.117 -0.176 0.000 1.136 33 I CA 0.628 61.925 61.300 -0.005 0.000 1.425 33 I CB -0.007 38.042 38.000 0.081 0.000 1.079 33 I HN 0.051 nan 8.210 nan 0.000 0.425 34 I N 1.916 122.291 120.570 -0.324 0.000 2.436 34 I HA 0.029 4.198 4.170 -0.001 0.000 0.289 34 I C 1.118 177.019 176.117 -0.360 0.000 1.083 34 I CA 0.054 61.049 61.300 -0.509 0.000 1.372 34 I CB 0.572 38.144 38.000 -0.714 0.000 1.408 34 I HN 0.143 nan 8.210 nan 0.000 0.516 35 R N 3.536 123.805 120.500 -0.385 0.000 2.225 35 R HA 0.216 4.555 4.340 -0.001 0.000 0.194 35 R C 0.288 176.450 176.300 -0.231 0.000 0.957 35 R CA 0.420 56.305 56.100 -0.359 0.000 1.042 35 R CB 0.104 30.054 30.300 -0.584 0.000 1.004 35 R HN 0.592 nan 8.270 nan 0.000 0.509 36 H N 0.639 119.514 119.070 -0.325 0.000 3.137 36 H HA 0.240 4.796 4.556 -0.001 0.000 0.336 36 H C -2.838 172.477 175.328 -0.023 0.000 1.055 36 H CA -1.657 54.304 56.048 -0.146 0.000 1.349 36 H CB 2.924 32.611 29.762 -0.125 0.000 1.939 36 H HN -0.181 nan 8.280 nan 0.000 0.487 37 P HA 0.073 nan 4.420 nan 0.000 0.271 37 P C 1.040 178.188 177.300 -0.253 0.000 1.218 37 P CA 0.124 62.876 63.100 -0.580 0.000 0.780 37 P CB 0.866 32.358 31.700 -0.346 0.000 0.901 38 R N 2.096 122.467 120.500 -0.215 0.000 2.103 38 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 38 R C 0.976 177.192 176.300 -0.141 0.000 1.142 38 R CA 2.047 58.062 56.100 -0.142 0.000 0.960 38 R CB -1.735 nan 30.300 nan 0.000 0.858 38 R HN 0.619 nan 8.270 nan 0.000 0.439 39 D N -0.073 120.256 120.400 -0.117 0.000 2.346 39 D HA 0.141 4.781 4.640 -0.001 0.000 0.260 39 D C 0.525 176.776 176.300 -0.081 0.000 1.252 39 D CA 0.376 54.319 54.000 -0.096 0.000 0.895 39 D CB 1.049 41.806 40.800 -0.072 0.000 1.097 39 D HN 0.235 nan 8.370 nan 0.000 0.489 40 S N 3.035 118.665 115.700 -0.116 0.000 2.400 40 S HA -0.235 4.234 4.470 -0.001 0.000 0.232 40 S C 2.012 176.600 174.600 -0.020 0.000 1.025 40 S CA 1.698 59.829 58.200 -0.115 0.000 0.993 40 S CB -0.160 62.931 63.200 -0.181 0.000 0.808 40 S HN 0.757 nan 8.310 nan 0.000 0.478 41 E N 1.053 121.231 120.200 -0.037 0.000 2.106 41 E HA 0.089 4.438 4.350 -0.001 0.000 0.192 41 E C 2.106 178.707 176.600 0.001 0.000 0.984 41 E CA 1.305 57.691 56.400 -0.022 0.000 0.806 41 E CB -0.999 28.680 29.700 -0.036 0.000 0.750 41 E HN 0.637 nan 8.360 nan 0.000 0.458 42 A N -0.543 122.278 122.820 0.003 0.000 1.929 42 A HA 0.202 4.522 4.320 -0.001 0.000 0.216 42 A C 2.159 179.760 177.584 0.028 0.000 1.176 42 A CA 1.300 53.337 52.037 -0.001 0.000 0.628 42 A CB -0.496 18.488 19.000 -0.026 0.000 0.816 42 A HN 0.573 nan 8.150 nan 0.000 0.444 43 F N 1.159 121.048 119.950 -0.102 0.000 2.095 43 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 43 F C 2.483 178.245 175.800 -0.063 0.000 1.104 43 F CA 1.558 59.504 58.000 -0.090 0.000 1.232 43 F CB -0.316 38.618 39.000 -0.110 0.000 0.987 43 F HN 0.250 nan 8.300 nan 0.000 0.475 44 A N 0.461 123.368 122.820 0.144 0.000 1.873 44 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 44 A C 2.401 179.952 177.584 -0.055 0.000 1.186 44 A CA 1.738 53.785 52.037 0.016 0.000 0.616 44 A CB -1.637 17.372 19.000 0.015 0.000 0.823 44 A HN 0.532 nan 8.150 nan 0.000 0.442 45 A N 0.888 123.687 122.820 -0.036 0.000 1.908 45 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 45 A C 2.235 179.788 177.584 -0.050 0.000 1.181 45 A CA 1.966 53.980 52.037 -0.038 0.000 0.627 45 A CB -0.610 18.374 19.000 -0.026 0.000 0.818 45 A HN 0.729 nan 8.150 nan 0.000 0.445 46 R N -0.964 119.492 120.500 -0.072 0.000 2.148 46 R HA 0.050 4.390 4.340 -0.001 0.000 0.227 46 R C 1.747 177.997 176.300 -0.082 0.000 1.103 46 R CA 1.684 57.740 56.100 -0.073 0.000 0.983 46 R CB -0.417 29.835 30.300 -0.080 0.000 0.874 46 R HN 0.485 nan 8.270 nan 0.000 0.451 47 M N 1.011 120.540 119.600 -0.118 0.000 2.506 47 M HA 0.180 4.659 4.480 -0.001 0.000 0.260 47 M C 0.471 176.754 176.300 -0.028 0.000 1.104 47 M CA 0.328 55.575 55.300 -0.089 0.000 1.112 47 M CB 0.231 32.755 32.600 -0.127 0.000 1.401 47 M HN 0.035 nan 8.290 nan 0.000 0.473 48 I N 1.192 121.747 120.570 -0.025 0.000 2.668 48 I HA -0.069 4.101 4.170 -0.001 0.000 0.285 48 I C 1.322 177.444 176.117 0.008 0.000 1.168 48 I CA 0.763 62.062 61.300 -0.002 0.000 1.424 48 I CB 0.133 38.127 38.000 -0.009 0.000 1.377 48 I HN 0.594 nan 8.210 nan 0.000 0.560 49 G N 4.226 113.042 108.800 0.027 0.000 2.213 49 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.236 49 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.236 49 G C 0.214 175.132 174.900 0.030 0.000 0.991 49 G CA -0.457 44.659 45.100 0.027 0.000 0.629 49 G HN 0.598 nan 8.290 nan 0.000 0.517 50 Q N 0.747 120.566 119.800 0.030 0.000 2.260 50 Q HA 0.572 4.911 4.340 -0.001 0.000 0.242 50 Q C -0.384 175.645 176.000 0.049 0.000 0.932 50 Q CA 0.187 56.007 55.803 0.028 0.000 0.891 50 Q CB 1.199 29.944 28.738 0.012 0.000 1.222 50 Q HN 0.227 nan 8.270 nan 0.000 0.453 51 T N 0.839 115.413 114.554 0.033 0.000 2.859 51 T HA 0.306 4.656 4.350 -0.001 0.000 0.281 51 T C -0.297 174.412 174.700 0.016 0.000 1.005 51 T CA -0.649 61.467 62.100 0.027 0.000 1.025 51 T CB 1.269 70.141 68.868 0.007 0.000 0.977 51 T HN 0.257 nan 8.240 nan 0.000 0.458 52 V N 4.800 124.716 119.914 0.003 0.000 2.470 52 V HA 0.177 4.297 4.120 -0.001 0.000 0.276 52 V C 1.221 177.305 176.094 -0.017 0.000 1.040 52 V CA -0.046 62.255 62.300 0.003 0.000 1.008 52 V CB 0.556 32.372 31.823 -0.013 0.000 0.990 52 V HN 0.742 nan 8.190 nan 0.000 0.477 53 R N 3.160 123.658 120.500 -0.004 0.000 2.279 53 R HA 0.382 4.722 4.340 -0.001 0.000 0.195 53 R C 0.677 176.964 176.300 -0.022 0.000 0.905 53 R CA 0.665 56.756 56.100 -0.015 0.000 1.044 53 R CB 1.034 31.329 30.300 -0.009 0.000 1.056 53 R HN 0.803 nan 8.270 nan 0.000 0.535 54 G N 0.376 109.164 108.800 -0.020 0.000 2.506 54 G HA2 0.456 4.415 3.960 -0.001 0.000 0.292 54 G HA3 0.456 4.415 3.960 -0.001 0.000 0.292 54 G C -2.258 172.600 174.900 -0.070 0.000 1.425 54 G CA -0.536 44.538 45.100 -0.043 0.000 0.788 54 G HN -0.012 nan 8.290 nan 0.000 0.490 55 L N 0.295 121.445 121.223 -0.121 0.000 2.528 55 L HA 0.652 4.992 4.340 -0.001 0.000 0.267 55 L C -0.421 176.332 176.870 -0.196 0.000 0.961 55 L CA -0.505 54.196 54.840 -0.231 0.000 0.866 55 L CB 1.572 43.442 42.059 -0.314 0.000 1.248 55 L HN 0.749 nan 8.230 nan 0.000 0.404 56 E N 3.551 123.639 120.200 -0.187 0.000 2.334 56 E HA 0.656 5.006 4.350 -0.001 0.000 0.256 56 E C -1.174 175.347 176.600 -0.130 0.000 0.958 56 E CA -1.176 55.146 56.400 -0.129 0.000 0.821 56 E CB 2.570 32.221 29.700 -0.081 0.000 1.269 56 E HN 0.448 nan 8.360 nan 0.000 0.413 57 R N 0.815 121.265 120.500 -0.084 0.000 2.673 57 R HA 0.503 4.842 4.340 -0.001 0.000 0.281 57 R C -1.497 174.794 176.300 -0.016 0.000 0.991 57 R CA -0.801 55.267 56.100 -0.053 0.000 0.896 57 R CB 1.629 31.886 30.300 -0.072 0.000 1.201 57 R HN 0.383 nan 8.270 nan 0.000 0.457 58 R N 2.730 123.253 120.500 0.039 0.000 2.500 58 R HA 0.408 4.748 4.340 -0.001 0.000 0.299 58 R C -0.028 176.356 176.300 0.140 0.000 1.038 58 R CA 0.751 56.883 56.100 0.054 0.000 0.903 58 R CB 1.236 31.550 30.300 0.024 0.000 1.177 58 R HN 0.917 nan 8.270 nan 0.000 0.455 59 G N 3.767 112.613 108.800 0.076 0.000 2.556 59 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.283 59 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.283 59 G C 0.059 174.969 174.900 0.016 0.000 1.177 59 G CA 0.458 45.609 45.100 0.085 0.000 0.978 59 G HN 0.583 nan 8.290 nan 0.000 0.554 60 K N 0.133 120.507 120.400 -0.043 0.000 2.417 60 K HA 0.359 4.679 4.320 -0.001 0.000 0.196 60 K C 0.030 176.365 176.600 -0.442 0.000 1.023 60 K CA -0.127 55.989 56.287 -0.285 0.000 1.122 60 K CB 0.185 32.436 32.500 -0.416 0.000 0.850 60 K HN 0.223 nan 8.250 nan 0.000 0.521 61 F N 0.991 120.856 119.950 -0.142 0.000 2.397 61 F HA 0.331 4.857 4.527 -0.001 0.000 0.331 61 F C 0.397 176.161 175.800 -0.059 0.000 1.090 61 F CA -0.972 56.983 58.000 -0.075 0.000 1.065 61 F CB 0.784 39.797 39.000 0.022 0.000 1.184 61 F HN -0.246 nan 8.300 nan 0.000 0.499 62 L N 2.722 124.048 121.223 0.172 0.000 2.309 62 L HA 0.458 4.797 4.340 -0.001 0.000 0.282 62 L C -0.272 176.606 176.870 0.014 0.000 1.036 62 L CA -0.735 54.094 54.840 -0.019 0.000 0.806 62 L CB 1.677 43.666 42.059 -0.118 0.000 1.220 62 L HN 0.539 nan 8.230 nan 0.000 0.429 63 K N 3.665 123.991 120.400 -0.125 0.000 2.521 63 K HA 0.392 4.712 4.320 -0.001 0.000 0.248 63 K C -1.338 175.185 176.600 -0.128 0.000 0.978 63 K CA -0.512 55.756 56.287 -0.031 0.000 0.947 63 K CB 0.698 33.191 32.500 -0.011 0.000 1.165 63 K HN 0.263 nan 8.250 nan 0.000 0.445 64 F N 4.845 124.774 119.950 -0.035 0.000 2.445 64 F HA 0.226 4.752 4.527 -0.000 0.000 0.359 64 F C 0.344 176.113 175.800 -0.053 0.000 1.101 64 F CA -0.513 57.440 58.000 -0.078 0.000 1.177 64 F CB 0.633 39.548 39.000 -0.140 0.000 1.110 64 F HN 0.194 nan 8.300 nan 0.000 0.522 65 L N 5.817 127.089 121.223 0.083 0.000 2.257 65 L HA 0.402 4.742 4.340 -0.001 0.000 0.290 65 L C 0.100 176.998 176.870 0.045 0.000 1.044 65 L CA -0.246 54.623 54.840 0.048 0.000 0.810 65 L CB 0.641 42.706 42.059 0.009 0.000 1.193 65 L HN 0.669 nan 8.230 nan 0.000 0.425 66 L N 1.584 122.830 121.223 0.038 0.000 2.793 66 L HA 0.398 4.737 4.340 -0.001 0.000 0.188 66 L C 0.892 177.771 176.870 0.015 0.000 1.949 66 L CA -0.802 54.053 54.840 0.024 0.000 2.556 66 L CB 0.274 42.340 42.059 0.012 0.000 2.898 66 L HN 0.498 nan 8.230 nan 0.000 0.621 67 D N -0.051 120.356 120.400 0.012 0.000 2.165 67 D HA -0.053 4.587 4.640 -0.001 0.000 0.213 67 D C 2.105 178.412 176.300 0.011 0.000 0.983 67 D CA 1.525 55.530 54.000 0.010 0.000 0.881 67 D CB 0.155 40.960 40.800 0.009 0.000 1.028 67 D HN 0.403 nan 8.370 nan 0.000 0.457 68 R N 0.863 121.370 120.500 0.013 0.000 2.175 68 R HA 0.060 4.399 4.340 -0.001 0.000 0.202 68 R C 0.838 177.155 176.300 0.027 0.000 1.018 68 R CA 0.584 56.695 56.100 0.018 0.000 1.029 68 R CB -0.436 29.874 30.300 0.016 0.000 0.959 68 R HN 0.139 nan 8.270 nan 0.000 0.480 69 D N -0.852 119.562 120.400 0.024 0.000 2.385 69 D HA 0.669 5.309 4.640 -0.001 0.000 0.254 69 D C -0.924 175.404 176.300 0.047 0.000 1.053 69 D CA -0.080 53.943 54.000 0.038 0.000 0.992 69 D CB 1.784 42.590 40.800 0.011 0.000 1.145 69 D HN 0.396 nan 8.370 nan 0.000 0.523 70 A N 0.778 123.644 122.820 0.075 0.000 2.374 70 A HA 0.498 4.818 4.320 -0.001 0.000 0.305 70 A C -1.296 176.358 177.584 0.117 0.000 1.053 70 A CA -0.642 51.452 52.037 0.095 0.000 0.726 70 A CB 1.049 20.109 19.000 0.100 0.000 1.229 70 A HN 0.357 nan 8.150 nan 0.000 0.431 71 L N 3.802 125.111 121.223 0.143 0.000 2.265 71 L HA 0.647 4.986 4.340 -0.001 0.000 0.289 71 L C -0.934 176.115 176.870 0.298 0.000 1.033 71 L CA -0.157 54.789 54.840 0.176 0.000 0.814 71 L CB 0.371 42.469 42.059 0.065 0.000 1.203 71 L HN 0.548 nan 8.230 nan 0.000 0.423 72 I N 4.505 125.253 120.570 0.296 0.000 2.312 72 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 72 I C 0.084 176.469 176.117 0.446 0.000 1.008 72 I CA -0.168 61.326 61.300 0.323 0.000 1.226 72 I CB 1.387 39.514 38.000 0.212 0.000 1.371 72 I HN 0.673 nan 8.210 nan 0.000 0.468 73 S N 5.934 121.933 115.700 0.497 0.000 2.502 73 S HA 0.420 4.890 4.470 -0.001 0.000 0.304 73 S C -1.031 173.849 174.600 0.466 0.000 1.097 73 S CA -0.516 57.980 58.200 0.493 0.000 1.045 73 S CB 0.922 64.455 63.200 0.556 0.000 1.019 73 S HN 0.578 nan 8.310 nan 0.000 0.481 74 H N 5.905 125.146 119.070 0.284 0.000 2.547 74 H HA 0.387 4.942 4.556 -0.001 0.000 0.342 74 H C 0.304 175.714 175.328 0.137 0.000 1.048 74 H CA -0.706 55.370 56.048 0.047 0.000 1.204 74 H CB 1.328 31.002 29.762 -0.147 0.000 1.493 74 H HN 0.560 nan 8.280 nan 0.000 0.511 75 L N 3.726 125.120 121.223 0.284 0.000 2.492 75 L HA 0.023 4.362 4.340 -0.001 0.000 0.223 75 L C 1.715 178.798 176.870 0.354 0.000 1.132 75 L CA 0.566 55.611 54.840 0.342 0.000 0.850 75 L CB -0.865 41.326 42.059 0.220 0.000 0.966 75 L HN 0.632 nan 8.230 nan 0.000 0.454 76 R N -0.818 119.993 120.500 0.518 0.000 3.869 76 R HA -0.286 4.054 4.340 -0.001 0.000 0.424 76 R C 1.557 178.004 176.300 0.245 0.000 0.241 76 R CA 1.978 58.284 56.100 0.343 0.000 1.351 76 R CB -1.558 28.920 30.300 0.297 0.000 0.979 76 R HN 0.150 nan 8.270 nan 0.000 0.572 77 M N 0.962 120.701 119.600 0.232 0.000 2.394 77 M HA 0.084 4.564 4.480 -0.001 0.000 0.266 77 M C 0.958 177.281 176.300 0.038 0.000 1.098 77 M CA 1.580 56.961 55.300 0.135 0.000 1.149 77 M CB -0.296 32.398 32.600 0.157 0.000 1.369 77 M HN 0.441 nan 8.290 nan 0.000 0.450 78 E N -0.644 119.554 120.200 -0.004 0.000 2.789 78 E HA 0.227 4.576 4.350 -0.001 0.000 0.217 78 E C 0.513 177.058 176.600 -0.091 0.000 0.970 78 E CA -0.315 56.045 56.400 -0.067 0.000 1.201 78 E CB 0.957 30.566 29.700 -0.151 0.000 1.069 78 E HN 0.308 nan 8.360 nan 0.000 0.499 79 G N 1.213 110.003 108.800 -0.017 0.000 2.491 79 G HA2 0.463 4.423 3.960 -0.001 0.000 0.238 79 G HA3 0.463 4.423 3.960 -0.001 0.000 0.238 79 G C -0.050 174.785 174.900 -0.109 0.000 1.277 79 G CA 0.308 45.345 45.100 -0.106 0.000 0.851 79 G HN 0.237 nan 8.290 nan 0.000 0.573 80 R N 0.371 120.680 120.500 -0.318 0.000 2.680 80 R HA 0.688 5.027 4.340 -0.001 0.000 0.269 80 R C -1.713 174.485 176.300 -0.169 0.000 1.026 80 R CA -0.900 55.129 56.100 -0.118 0.000 0.889 80 R CB 0.870 31.119 30.300 -0.086 0.000 1.241 80 R HN 0.729 nan 8.270 nan 0.000 0.463 81 Y N -0.014 120.378 120.300 0.153 0.000 2.524 81 Y HA 0.852 5.402 4.550 -0.001 0.000 0.344 81 Y C 0.530 176.518 175.900 0.146 0.000 1.012 81 Y CA -0.250 57.978 58.100 0.213 0.000 1.068 81 Y CB 2.895 41.538 38.460 0.305 0.000 1.249 81 Y HN 1.121 nan 8.280 nan 0.000 0.468 82 A N 1.272 124.294 122.820 0.337 0.000 2.574 82 A HA 0.760 5.080 4.320 -0.001 0.000 0.297 82 A C -2.060 175.663 177.584 0.231 0.000 1.062 82 A CA -0.667 51.502 52.037 0.221 0.000 0.686 82 A CB 1.127 20.208 19.000 0.135 0.000 1.285 82 A HN 0.429 nan 8.150 nan 0.000 0.403 83 V N 0.823 120.850 119.914 0.188 0.000 2.459 83 V HA 0.862 4.982 4.120 -0.001 0.000 0.295 83 V C 0.481 176.663 176.094 0.146 0.000 1.029 83 V CA 0.515 62.933 62.300 0.196 0.000 0.874 83 V CB 1.101 33.035 31.823 0.184 0.000 0.985 83 V HN 1.784 nan 8.190 nan 0.000 0.438 84 A N 3.024 125.932 122.820 0.147 0.000 2.557 84 A HA 0.798 5.117 4.320 -0.001 0.000 0.292 84 A C -0.422 177.225 177.584 0.106 0.000 1.139 84 A CA -0.406 51.695 52.037 0.106 0.000 0.665 84 A CB 1.468 20.518 19.000 0.083 0.000 1.285 84 A HN 0.761 nan 8.150 nan 0.000 0.433 85 S N -0.290 115.457 115.700 0.078 0.000 2.548 85 S HA 0.439 4.909 4.470 -0.001 0.000 0.277 85 S C 1.138 175.776 174.600 0.063 0.000 1.315 85 S CA 0.227 58.470 58.200 0.071 0.000 1.050 85 S CB 0.900 64.131 63.200 0.052 0.000 0.918 85 S HN 1.912 nan 8.310 nan 0.000 0.497 86 A N 4.841 127.701 122.820 0.066 0.000 2.239 86 A HA 0.201 4.521 4.320 -0.001 0.000 0.209 86 A C 1.571 179.177 177.584 0.037 0.000 1.171 86 A CA 0.506 52.575 52.037 0.053 0.000 0.768 86 A CB -0.453 18.580 19.000 0.054 0.000 0.790 86 A HN 0.867 nan 8.150 nan 0.000 0.478 87 L N -0.513 120.731 121.223 0.034 0.000 2.567 87 L HA 0.098 4.437 4.340 -0.001 0.000 0.225 87 L C 0.281 177.160 176.870 0.015 0.000 1.119 87 L CA 0.080 54.934 54.840 0.023 0.000 0.871 87 L CB -0.095 41.978 42.059 0.023 0.000 1.036 87 L HN 0.388 nan 8.230 nan 0.000 0.459 88 E N 0.452 120.662 120.200 0.017 0.000 2.248 88 E HA 0.338 4.687 4.350 -0.001 0.000 0.272 88 E C -2.224 174.374 176.600 -0.004 0.000 1.008 88 E CA -2.150 54.254 56.400 0.007 0.000 0.856 88 E CB 0.415 30.122 29.700 0.011 0.000 1.120 88 E HN -0.099 nan 8.360 nan 0.000 0.397 89 P HA 0.051 nan 4.420 nan 0.000 0.271 89 P C -0.611 176.662 177.300 -0.044 0.000 1.216 89 P CA -0.018 63.060 63.100 -0.037 0.000 0.776 89 P CB 0.468 32.143 31.700 -0.042 0.000 0.881 90 L N 1.774 122.956 121.223 -0.068 0.000 2.464 90 L HA 0.138 4.477 4.340 -0.001 0.000 0.264 90 L C 1.138 177.952 176.870 -0.094 0.000 1.199 90 L CA -0.045 54.749 54.840 -0.077 0.000 0.818 90 L CB 0.069 42.057 42.059 -0.118 0.000 1.102 90 L HN 0.387 nan 8.230 nan 0.000 0.473 91 E N 1.659 121.807 120.200 -0.087 0.000 2.318 91 E HA 0.264 4.614 4.350 -0.001 0.000 0.265 91 E C -2.260 174.247 176.600 -0.155 0.000 1.069 91 E CA -1.856 54.485 56.400 -0.098 0.000 0.893 91 E CB 0.395 30.054 29.700 -0.068 0.000 1.076 91 E HN 0.353 nan 8.360 nan 0.000 0.414 92 P HA -0.079 nan 4.420 nan 0.000 0.267 92 P C -0.866 176.241 177.300 -0.322 0.000 1.200 92 P CA 0.533 63.434 63.100 -0.331 0.000 0.772 92 P CB 0.303 31.799 31.700 -0.341 0.000 0.855 93 H N -1.729 117.190 119.070 -0.252 0.000 2.936 93 H HA -0.114 4.441 4.556 -0.001 0.000 0.276 93 H C -0.472 174.416 175.328 -0.732 0.000 1.216 93 H CA 0.812 56.598 56.048 -0.438 0.000 1.132 93 H CB -2.547 27.033 29.762 -0.304 0.000 1.303 93 H HN 0.337 nan 8.280 nan 0.000 0.370 94 T N 0.362 114.659 114.554 -0.428 0.000 2.728 94 T HA 0.272 4.622 4.350 -0.001 0.000 0.296 94 T C 1.156 175.776 174.700 -0.133 0.000 0.940 94 T CA -0.253 61.682 62.100 -0.275 0.000 1.013 94 T CB 0.626 69.430 68.868 -0.105 0.000 0.912 94 T HN 0.466 nan 8.240 nan 0.000 0.484 95 H N 0.913 120.137 119.070 0.257 0.000 2.750 95 H HA 0.422 4.977 4.556 -0.001 0.000 0.263 95 H C 0.157 175.655 175.328 0.284 0.000 0.964 95 H CA -0.207 56.065 56.048 0.374 0.000 1.205 95 H CB 0.883 30.839 29.762 0.325 0.000 1.454 95 H HN 0.263 nan 8.280 nan 0.000 0.503 96 V N 1.465 121.566 119.914 0.311 0.000 2.808 96 V HA 0.338 4.458 4.120 -0.001 0.000 0.308 96 V C -1.001 175.079 176.094 -0.023 0.000 1.099 96 V CA -0.921 61.383 62.300 0.006 0.000 0.920 96 V CB 2.772 34.577 31.823 -0.030 0.000 1.014 96 V HN -0.128 nan 8.190 nan 0.000 0.425 97 V N 4.227 123.991 119.914 -0.250 0.000 2.686 97 V HA 0.573 4.693 4.120 -0.001 0.000 0.306 97 V C -1.232 174.604 176.094 -0.430 0.000 1.065 97 V CA -0.520 61.686 62.300 -0.157 0.000 0.894 97 V CB 1.972 33.825 31.823 0.049 0.000 1.004 97 V HN 0.698 nan 8.190 nan 0.000 0.424 98 F N 2.763 122.636 119.950 -0.129 0.000 2.388 98 F HA 0.507 5.033 4.527 -0.001 0.000 0.358 98 F C 0.423 175.891 175.800 -0.553 0.000 1.122 98 F CA -0.540 57.269 58.000 -0.319 0.000 1.056 98 F CB 1.073 39.845 39.000 -0.381 0.000 1.155 98 F HN 0.357 nan 8.300 nan 0.000 0.461 99 C N 4.412 123.536 119.300 -0.294 0.000 2.307 99 C HA 0.577 5.037 4.460 -0.001 0.000 0.340 99 C C 0.025 174.836 174.990 -0.298 0.000 1.275 99 C CA -1.014 57.842 59.018 -0.271 0.000 1.811 99 C CB -0.783 26.901 27.740 -0.093 0.000 2.372 99 C HN 0.533 nan 8.230 nan 0.000 0.531 100 F N 1.112 121.111 119.950 0.082 0.000 2.403 100 F HA 0.380 4.906 4.527 -0.001 0.000 0.326 100 F C 1.962 177.788 175.800 0.044 0.000 1.081 100 F CA -0.766 57.270 58.000 0.059 0.000 1.041 100 F CB 0.641 39.674 39.000 0.054 0.000 1.234 100 F HN 0.685 nan 8.300 nan 0.000 0.503 101 T N -3.270 111.433 114.554 0.248 0.000 2.977 101 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 101 T C 0.875 175.644 174.700 0.114 0.000 1.105 101 T CA 1.241 63.423 62.100 0.137 0.000 1.116 101 T CB -0.533 68.394 68.868 0.099 0.000 0.878 101 T HN 0.612 nan 8.240 nan 0.000 0.509 102 D N 0.568 121.051 120.400 0.139 0.000 2.328 102 D HA 0.242 4.882 4.640 -0.001 0.000 0.221 102 D C 1.606 177.968 176.300 0.103 0.000 1.072 102 D CA 0.399 54.456 54.000 0.095 0.000 0.850 102 D CB -0.618 40.220 40.800 0.064 0.000 0.922 102 D HN 0.546 nan 8.370 nan 0.000 0.516 103 G N 0.109 108.985 108.800 0.126 0.000 2.195 103 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.246 103 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.246 103 G C 0.426 175.403 174.900 0.128 0.000 0.984 103 G CA 0.463 45.626 45.100 0.105 0.000 0.633 103 G HN 0.836 nan 8.290 nan 0.000 0.525 104 S N -0.049 115.768 115.700 0.196 0.000 2.730 104 S HA 0.806 5.275 4.470 -0.001 0.000 0.284 104 S C -0.266 174.516 174.600 0.304 0.000 1.153 104 S CA 0.341 58.680 58.200 0.233 0.000 0.995 104 S CB 2.038 65.382 63.200 0.241 0.000 1.058 104 S HN 1.241 nan 8.310 nan 0.000 0.552 105 E N -0.309 120.051 120.200 0.265 0.000 2.392 105 E HA 0.564 4.914 4.350 -0.001 0.000 0.279 105 E C -1.825 174.909 176.600 0.222 0.000 0.964 105 E CA -1.088 55.386 56.400 0.125 0.000 0.777 105 E CB 1.161 30.884 29.700 0.040 0.000 1.249 105 E HN 0.454 nan 8.360 nan 0.000 0.449 106 L N 1.759 123.087 121.223 0.174 0.000 2.272 106 L HA 0.479 4.818 4.340 -0.001 0.000 0.289 106 L C -0.943 176.151 176.870 0.373 0.000 1.032 106 L CA -0.205 54.839 54.840 0.339 0.000 0.810 106 L CB 0.800 43.076 42.059 0.362 0.000 1.205 106 L HN 0.544 nan 8.230 nan 0.000 0.422 107 R N 4.552 125.260 120.500 0.347 0.000 2.514 107 R HA 0.357 4.697 4.340 -0.001 0.000 0.301 107 R C -1.576 174.907 176.300 0.306 0.000 0.962 107 R CA -0.676 55.594 56.100 0.284 0.000 0.882 107 R CB 1.703 32.099 30.300 0.161 0.000 1.143 107 R HN 0.628 nan 8.270 nan 0.000 0.452 108 Y N 2.768 123.126 120.300 0.097 0.000 2.328 108 Y HA 0.395 4.945 4.550 -0.001 0.000 0.337 108 Y C -0.589 175.257 175.900 -0.090 0.000 0.966 108 Y CA -0.697 57.325 58.100 -0.131 0.000 1.136 108 Y CB 1.015 39.390 38.460 -0.142 0.000 1.170 108 Y HN 0.412 nan 8.280 nan 0.000 0.470 109 R N 3.950 124.036 120.500 -0.690 0.000 2.664 109 R HA 0.383 4.723 4.340 -0.001 0.000 0.286 109 R C -1.663 174.189 176.300 -0.748 0.000 0.967 109 R CA -0.964 54.799 56.100 -0.562 0.000 0.933 109 R CB 1.508 31.622 30.300 -0.310 0.000 1.146 109 R HN 0.622 nan 8.270 nan 0.000 0.468 110 D N 2.247 122.385 120.400 -0.437 0.000 2.362 110 D HA 0.045 4.684 4.640 -0.001 0.000 0.232 110 D C 0.638 176.845 176.300 -0.156 0.000 1.329 110 D CA -0.239 53.599 54.000 -0.270 0.000 0.944 110 D CB 1.417 42.149 40.800 -0.113 0.000 1.471 110 D HN 0.211 nan 8.370 nan 0.000 0.533 111 V N 4.016 123.741 119.914 -0.315 0.000 2.282 111 V HA -0.242 3.877 4.120 -0.001 0.000 0.249 111 V C 2.264 178.088 176.094 -0.450 0.000 1.057 111 V CA 1.809 63.782 62.300 -0.546 0.000 1.032 111 V CB -0.284 31.195 31.823 -0.573 0.000 0.645 111 V HN 0.499 nan 8.190 nan 0.000 0.447 112 R N -0.465 119.759 120.500 -0.460 0.000 2.299 112 R HA 0.092 4.432 4.340 -0.001 0.000 0.197 112 R C 0.805 176.775 176.300 -0.550 0.000 0.971 112 R CA 0.072 55.784 56.100 -0.647 0.000 1.030 112 R CB -0.061 29.576 30.300 -1.105 0.000 0.932 112 R HN 0.468 nan 8.270 nan 0.000 0.477 113 K N -0.944 119.284 120.400 -0.286 0.000 3.160 113 K HA -0.204 4.115 4.320 -0.001 0.000 0.280 113 K C 0.215 176.960 176.600 0.240 0.000 1.154 113 K CA 0.702 56.929 56.287 -0.099 0.000 0.822 113 K CB -1.837 30.430 32.500 -0.389 0.000 1.239 113 K HN 0.300 nan 8.250 nan 0.000 0.489 114 F N 0.486 120.474 119.950 0.063 0.000 2.569 114 F HA 0.017 4.543 4.527 -0.001 0.000 0.295 114 F C 2.033 177.903 175.800 0.116 0.000 1.115 114 F CA -0.268 57.778 58.000 0.077 0.000 1.450 114 F CB 0.276 39.304 39.000 0.048 0.000 1.107 114 F HN 0.230 nan 8.300 nan 0.000 0.563 115 G N 1.042 110.067 108.800 0.376 0.000 2.630 115 G HA2 0.272 4.232 3.960 -0.001 0.000 0.236 115 G HA3 0.272 4.232 3.960 -0.001 0.000 0.236 115 G C -0.204 174.832 174.900 0.227 0.000 1.248 115 G CA 0.065 45.368 45.100 0.339 0.000 0.844 115 G HN 0.160 nan 8.290 nan 0.000 0.588 116 T N -1.769 112.907 114.554 0.204 0.000 2.906 116 T HA 0.729 5.079 4.350 -0.001 0.000 0.295 116 T C -0.412 174.404 174.700 0.192 0.000 1.061 116 T CA -0.939 61.260 62.100 0.166 0.000 1.000 116 T CB 1.901 70.914 68.868 0.242 0.000 1.103 116 T HN 0.438 nan 8.240 nan 0.000 0.486 117 M N 2.070 121.722 119.600 0.087 0.000 2.326 117 M HA 0.427 4.906 4.480 -0.001 0.000 0.292 117 M C -1.642 174.715 176.300 0.096 0.000 1.081 117 M CA -0.547 54.856 55.300 0.173 0.000 0.919 117 M CB 2.310 34.978 32.600 0.114 0.000 1.634 117 M HN 0.810 nan 8.290 nan 0.000 0.451 118 H N 0.717 119.907 119.070 0.200 0.000 2.600 118 H HA 0.704 5.260 4.556 -0.001 0.000 0.357 118 H C -1.197 174.135 175.328 0.007 0.000 1.106 118 H CA -0.603 55.481 56.048 0.059 0.000 1.193 118 H CB 2.127 31.858 29.762 -0.053 0.000 1.594 118 H HN 0.339 nan 8.280 nan 0.000 0.526 119 V N 4.193 124.113 119.914 0.008 0.000 2.444 119 V HA 0.393 4.513 4.120 -0.001 0.000 0.294 119 V C -1.135 174.868 176.094 -0.150 0.000 1.022 119 V CA -0.674 61.602 62.300 -0.039 0.000 0.850 119 V CB 0.493 32.269 31.823 -0.080 0.000 0.992 119 V HN 0.656 nan 8.190 nan 0.000 0.426 120 Y N 1.545 121.928 120.300 0.139 0.000 2.609 120 Y HA 0.757 5.307 4.550 -0.001 0.000 0.342 120 Y C 0.492 176.422 175.900 0.051 0.000 1.058 120 Y CA -0.959 57.197 58.100 0.092 0.000 1.055 120 Y CB 1.719 40.193 38.460 0.023 0.000 1.292 120 Y HN 0.704 nan 8.280 nan 0.000 0.476 121 A N 1.451 124.405 122.820 0.224 0.000 2.483 121 A HA 0.183 4.502 4.320 -0.001 0.000 0.238 121 A C 1.128 178.768 177.584 0.094 0.000 1.070 121 A CA -0.248 51.858 52.037 0.116 0.000 0.770 121 A CB 0.230 19.279 19.000 0.082 0.000 1.008 121 A HN 0.968 nan 8.150 nan 0.000 0.497 122 K N 1.308 121.744 120.400 0.061 0.000 2.077 122 K HA -0.240 4.080 4.320 -0.001 0.000 0.213 122 K C 1.883 178.493 176.600 0.016 0.000 1.051 122 K CA 2.212 58.523 56.287 0.040 0.000 0.929 122 K CB -0.185 32.329 32.500 0.025 0.000 0.715 122 K HN 0.915 nan 8.250 nan 0.000 0.451 123 E N 0.673 120.877 120.200 0.006 0.000 2.512 123 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 123 E C 1.458 178.034 176.600 -0.040 0.000 1.083 123 E CA 1.306 57.697 56.400 -0.015 0.000 0.873 123 E CB -0.831 28.863 29.700 -0.011 0.000 0.897 123 E HN 0.652 nan 8.360 nan 0.000 0.514 124 E N -1.182 118.988 120.200 -0.050 0.000 2.508 124 E HA 0.616 4.965 4.350 -0.001 0.000 0.217 124 E C 2.188 178.644 176.600 -0.241 0.000 0.896 124 E CA 0.894 57.214 56.400 -0.132 0.000 1.118 124 E CB -0.318 29.311 29.700 -0.118 0.000 1.133 124 E HN 0.707 nan 8.360 nan 0.000 0.526 125 A N 1.865 124.607 122.820 -0.130 0.000 1.892 125 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 125 A C 1.826 179.304 177.584 -0.176 0.000 1.188 125 A CA 1.967 53.934 52.037 -0.116 0.000 0.631 125 A CB -0.386 18.635 19.000 0.035 0.000 0.822 125 A HN 0.376 nan 8.150 nan 0.000 0.447 126 D N -1.078 119.244 120.400 -0.131 0.000 2.348 126 D HA 0.072 4.712 4.640 -0.001 0.000 0.216 126 D C 1.961 178.174 176.300 -0.145 0.000 0.970 126 D CA 1.346 55.271 54.000 -0.125 0.000 0.889 126 D CB -0.142 40.608 40.800 -0.084 0.000 0.912 126 D HN 0.522 nan 8.370 nan 0.000 0.524 127 R N 0.349 120.743 120.500 -0.177 0.000 2.393 127 R HA 0.210 4.549 4.340 -0.001 0.000 0.244 127 R C 0.953 177.120 176.300 -0.222 0.000 0.920 127 R CA 0.006 56.005 56.100 -0.167 0.000 1.076 127 R CB -0.140 30.078 30.300 -0.136 0.000 1.119 127 R HN -0.033 nan 8.270 nan 0.000 0.524 128 R N 0.370 120.676 120.500 -0.325 0.000 2.888 128 R HA 0.481 4.820 4.340 -0.001 0.000 0.266 128 R C -2.821 173.298 176.300 -0.301 0.000 1.020 128 R CA -2.333 53.533 56.100 -0.389 0.000 0.963 128 R CB 2.238 32.060 30.300 -0.796 0.000 1.197 128 R HN 0.088 nan 8.270 nan 0.000 0.481 129 P HA 0.119 nan 4.420 nan 0.000 0.272 129 P C -2.070 175.094 177.300 -0.227 0.000 1.223 129 P CA -1.012 61.994 63.100 -0.157 0.000 0.784 129 P CB 0.649 32.311 31.700 -0.064 0.000 0.923 130 P HA 0.155 nan 4.420 nan 0.000 0.261 130 P C 1.219 178.319 177.300 -0.334 0.000 1.268 130 P CA 0.339 63.278 63.100 -0.268 0.000 0.833 130 P CB 0.328 31.920 31.700 -0.180 0.000 1.231 131 L N -0.621 120.372 121.223 -0.383 0.000 2.270 131 L HA 0.049 4.389 4.340 -0.001 0.000 0.210 131 L C 2.688 179.453 176.870 -0.176 0.000 1.104 131 L CA 0.912 55.556 54.840 -0.327 0.000 0.804 131 L CB -1.079 40.798 42.059 -0.304 0.000 0.937 131 L HN -0.081 nan 8.230 nan 0.000 0.450 132 A N 1.211 123.935 122.820 -0.160 0.000 1.896 132 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 132 A C 2.115 179.658 177.584 -0.069 0.000 1.206 132 A CA 2.467 54.436 52.037 -0.113 0.000 0.647 132 A CB -0.671 18.259 19.000 -0.116 0.000 0.828 132 A HN 0.508 nan 8.150 nan 0.000 0.455 133 E N -0.621 119.549 120.200 -0.051 0.000 2.403 133 E HA 0.458 4.807 4.350 -0.001 0.000 0.188 133 E C 0.240 176.842 176.600 0.003 0.000 1.056 133 E CA -0.231 56.158 56.400 -0.018 0.000 0.892 133 E CB -1.113 28.583 29.700 -0.007 0.000 1.049 133 E HN 0.579 nan 8.360 nan 0.000 0.465 134 L N 1.193 122.416 121.223 -0.000 0.000 2.439 134 L HA 0.497 4.837 4.340 -0.001 0.000 0.269 134 L C 1.425 178.308 176.870 0.022 0.000 1.179 134 L CA -0.092 54.766 54.840 0.030 0.000 0.828 134 L CB 0.574 42.656 42.059 0.038 0.000 1.106 134 L HN 0.409 nan 8.230 nan 0.000 0.467 135 G N 2.217 111.035 108.800 0.029 0.000 2.588 135 G HA2 0.351 4.310 3.960 -0.001 0.000 0.278 135 G HA3 0.351 4.310 3.960 -0.001 0.000 0.278 135 G C -2.425 172.481 174.900 0.011 0.000 1.307 135 G CA -0.808 44.303 45.100 0.019 0.000 1.016 135 G HN 0.438 nan 8.290 nan 0.000 0.503 136 P HA 0.163 nan 4.420 nan 0.000 0.274 136 P C -0.505 176.784 177.300 -0.017 0.000 1.237 136 P CA -0.334 62.783 63.100 0.028 0.000 0.793 136 P CB 0.977 32.736 31.700 0.097 0.000 0.977 137 E N 2.668 122.874 120.200 0.011 0.000 2.324 137 E HA 0.046 4.395 4.350 -0.001 0.000 0.271 137 E C -1.278 175.330 176.600 0.014 0.000 1.028 137 E CA -1.552 54.844 56.400 -0.007 0.000 0.890 137 E CB 0.313 30.017 29.700 0.007 0.000 1.004 137 E HN 0.369 nan 8.360 nan 0.000 0.431 138 P HA -0.128 nan 4.420 nan 0.000 0.219 138 P C 0.867 178.295 177.300 0.214 0.000 1.146 138 P CA 1.006 64.126 63.100 0.033 0.000 0.808 138 P CB 0.346 32.083 31.700 0.062 0.000 0.779 139 L N -0.152 121.124 121.223 0.089 0.000 2.688 139 L HA 0.157 4.497 4.340 -0.001 0.000 0.234 139 L C 1.021 177.939 176.870 0.081 0.000 1.192 139 L CA -0.217 54.666 54.840 0.072 0.000 0.984 139 L CB -0.377 41.681 42.059 -0.002 0.000 1.232 139 L HN 0.037 nan 8.230 nan 0.000 0.465 140 S N -2.790 112.985 115.700 0.125 0.000 2.600 140 S HA 0.529 4.998 4.470 -0.001 0.000 0.300 140 S C -2.187 172.498 174.600 0.141 0.000 1.087 140 S CA -1.308 56.955 58.200 0.104 0.000 0.965 140 S CB 2.009 65.257 63.200 0.080 0.000 1.089 140 S HN -0.196 nan 8.310 nan 0.000 0.496 141 P HA 0.076 nan 4.420 nan 0.000 0.225 141 P C 1.239 178.597 177.300 0.096 0.000 1.148 141 P CA 1.191 64.341 63.100 0.084 0.000 0.779 141 P CB -0.146 31.584 31.700 0.049 0.000 0.780 142 A N -1.409 121.481 122.820 0.118 0.000 2.121 142 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 142 A C 0.847 178.561 177.584 0.216 0.000 1.154 142 A CA 0.380 52.492 52.037 0.125 0.000 0.679 142 A CB -1.186 17.875 19.000 0.103 0.000 0.795 142 A HN 0.276 nan 8.150 nan 0.000 0.458 143 F N 1.489 121.487 119.950 0.079 0.000 2.385 143 F HA 0.486 5.013 4.527 0.000 0.000 0.360 143 F C 0.277 176.174 175.800 0.161 0.000 1.122 143 F CA -0.344 57.731 58.000 0.126 0.000 1.090 143 F CB 0.931 40.032 39.000 0.169 0.000 1.150 143 F HN 0.147 nan 8.300 nan 0.000 0.472 144 S N 4.752 120.248 115.700 -0.340 0.000 2.661 144 S HA 0.547 5.017 4.470 -0.001 0.000 0.285 144 S C -2.521 171.568 174.600 -0.852 0.000 1.138 144 S CA -1.460 56.341 58.200 -0.666 0.000 0.855 144 S CB 1.992 65.002 63.200 -0.315 0.000 1.136 144 S HN 0.333 nan 8.310 nan 0.000 0.484 145 P HA -0.032 nan 4.420 nan 0.000 0.216 145 P C 1.577 178.711 177.300 -0.276 0.000 1.150 145 P CA 2.084 64.859 63.100 -0.541 0.000 0.837 145 P CB -0.211 31.249 31.700 -0.400 0.000 0.786 146 A N -0.259 122.422 122.820 -0.231 0.000 1.883 146 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 146 A C 2.513 180.052 177.584 -0.076 0.000 1.186 146 A CA 2.473 54.436 52.037 -0.123 0.000 0.624 146 A CB -1.972 16.968 19.000 -0.100 0.000 0.822 146 A HN 0.158 nan 8.150 nan 0.000 0.444 147 V N -0.742 119.131 119.914 -0.068 0.000 2.407 147 V HA -0.109 4.011 4.120 -0.001 0.000 0.248 147 V C 2.517 178.649 176.094 0.062 0.000 1.055 147 V CA 2.597 64.913 62.300 0.027 0.000 1.049 147 V CB -0.621 31.270 31.823 0.113 0.000 0.662 147 V HN 0.414 nan 8.190 nan 0.000 0.455 148 L N 0.174 121.418 121.223 0.035 0.000 2.109 148 L HA 0.135 4.474 4.340 -0.001 0.000 0.207 148 L C 2.684 179.571 176.870 0.028 0.000 1.086 148 L CA 2.037 56.925 54.840 0.080 0.000 0.760 148 L CB -0.650 41.448 42.059 0.065 0.000 0.910 148 L HN 0.369 nan 8.230 nan 0.000 0.437 149 A N -0.442 122.371 122.820 -0.012 0.000 1.873 149 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 149 A C 2.347 179.930 177.584 -0.002 0.000 1.186 149 A CA 1.861 53.889 52.037 -0.014 0.000 0.616 149 A CB -1.156 17.824 19.000 -0.033 0.000 0.823 149 A HN 0.469 nan 8.150 nan 0.000 0.442 150 E N 0.063 120.263 120.200 -0.000 0.000 2.130 150 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 150 E C 2.118 178.726 176.600 0.013 0.000 0.998 150 E CA 1.782 58.185 56.400 0.005 0.000 0.806 150 E CB -0.606 29.099 29.700 0.008 0.000 0.738 150 E HN 0.545 nan 8.360 nan 0.000 0.459 151 R N -0.880 119.634 120.500 0.023 0.000 2.100 151 R HA 0.282 4.622 4.340 -0.001 0.000 0.220 151 R C 2.722 179.034 176.300 0.020 0.000 1.091 151 R CA 1.174 57.290 56.100 0.026 0.000 0.986 151 R CB -0.628 29.696 30.300 0.040 0.000 0.888 151 R HN 0.480 nan 8.270 nan 0.000 0.444 152 A N 0.601 123.433 122.820 0.019 0.000 1.898 152 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 152 A C 2.188 179.776 177.584 0.007 0.000 1.181 152 A CA 1.195 53.240 52.037 0.013 0.000 0.620 152 A CB -0.612 18.395 19.000 0.012 0.000 0.819 152 A HN 0.120 nan 8.150 nan 0.000 0.442 153 V N -0.282 119.634 119.914 0.004 0.000 3.078 153 V HA -0.041 4.079 4.120 -0.001 0.000 0.265 153 V C 2.527 178.622 176.094 0.002 0.000 1.122 153 V CA 2.361 64.661 62.300 0.000 0.000 1.141 153 V CB -0.533 31.289 31.823 -0.003 0.000 0.735 153 V HN 0.674 nan 8.190 nan 0.000 0.498 154 K N -1.005 119.398 120.400 0.004 0.000 2.358 154 K HA 0.332 4.652 4.320 -0.001 0.000 0.197 154 K C 0.783 177.387 176.600 0.006 0.000 1.025 154 K CA 0.792 57.082 56.287 0.005 0.000 1.104 154 K CB 0.464 32.968 32.500 0.006 0.000 0.855 154 K HN 0.471 nan 8.250 nan 0.000 0.531 155 T N -1.019 113.539 114.554 0.006 0.000 2.903 155 T HA 0.324 4.674 4.350 -0.001 0.000 0.299 155 T C -0.157 174.546 174.700 0.004 0.000 1.093 155 T CA -0.232 61.872 62.100 0.006 0.000 1.002 155 T CB 1.908 70.782 68.868 0.009 0.000 1.127 155 T HN -0.045 nan 8.240 nan 0.000 0.488 156 K N 1.424 121.826 120.400 0.004 0.000 2.358 156 K HA 0.215 4.535 4.320 -0.001 0.000 0.197 156 K C 1.010 177.611 176.600 0.002 0.000 1.025 156 K CA -0.233 56.055 56.287 0.002 0.000 1.104 156 K CB -0.134 32.366 32.500 0.001 0.000 0.855 156 K HN 0.757 nan 8.250 nan 0.000 0.531 157 R N 1.228 121.731 120.500 0.005 0.000 2.774 157 R HA 0.219 4.558 4.340 -0.001 0.000 0.269 157 R C 0.410 176.712 176.300 0.004 0.000 1.068 157 R CA 0.237 56.341 56.100 0.006 0.000 1.180 157 R CB -0.047 30.259 30.300 0.010 0.000 1.077 157 R HN 0.125 nan 8.270 nan 0.000 0.513 158 S N 0.388 116.091 115.700 0.004 0.000 2.558 158 S HA -0.082 4.387 4.470 -0.001 0.000 0.287 158 S C 1.122 175.726 174.600 0.007 0.000 1.321 158 S CA -0.332 57.869 58.200 0.001 0.000 1.048 158 S CB 1.422 64.622 63.200 0.000 0.000 0.844 158 S HN 0.592 nan 8.310 nan 0.000 0.512 159 V N 2.817 122.733 119.914 0.005 0.000 2.626 159 V HA -0.123 3.997 4.120 -0.001 0.000 0.252 159 V C 2.496 178.601 176.094 0.018 0.000 1.067 159 V CA 2.353 64.659 62.300 0.010 0.000 1.081 159 V CB -0.902 30.925 31.823 0.007 0.000 0.686 159 V HN 1.066 nan 8.190 nan 0.000 0.468 160 K N -0.016 120.399 120.400 0.024 0.000 2.097 160 K HA -0.047 4.272 4.320 -0.001 0.000 0.205 160 K C 2.119 178.744 176.600 0.042 0.000 1.050 160 K CA 1.417 57.729 56.287 0.043 0.000 0.938 160 K CB -0.414 32.119 32.500 0.055 0.000 0.718 160 K HN 0.513 nan 8.250 nan 0.000 0.442 161 A N 1.210 124.050 122.820 0.033 0.000 1.972 161 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 161 A C 2.032 179.634 177.584 0.031 0.000 1.169 161 A CA 1.287 53.344 52.037 0.033 0.000 0.635 161 A CB -0.555 18.460 19.000 0.025 0.000 0.810 161 A HN 0.401 nan 8.150 nan 0.000 0.446 162 L N -0.964 120.273 121.223 0.023 0.000 2.027 162 L HA -0.083 4.257 4.340 -0.001 0.000 0.206 162 L C 2.070 178.948 176.870 0.014 0.000 1.074 162 L CA 1.588 56.440 54.840 0.020 0.000 0.745 162 L CB -0.421 41.648 42.059 0.017 0.000 0.898 162 L HN 0.251 nan 8.230 nan 0.000 0.433 163 L N -0.776 120.448 121.223 0.002 0.000 2.201 163 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 163 L C 2.191 179.073 176.870 0.019 0.000 1.105 163 L CA 1.472 56.290 54.840 -0.037 0.000 0.775 163 L CB -0.788 41.229 42.059 -0.070 0.000 0.913 163 L HN 0.259 nan 8.230 nan 0.000 0.440 164 L N -1.241 120.016 121.223 0.056 0.000 2.492 164 L HA -0.005 4.335 4.340 -0.001 0.000 0.223 164 L C 0.572 177.488 176.870 0.077 0.000 1.132 164 L CA -0.007 54.885 54.840 0.088 0.000 0.850 164 L CB -0.225 41.885 42.059 0.085 0.000 0.966 164 L HN 0.122 nan 8.230 nan 0.000 0.454 165 D N 0.714 121.147 120.400 0.055 0.000 2.344 165 D HA -0.029 4.610 4.640 -0.001 0.000 0.253 165 D C 0.959 177.294 176.300 0.058 0.000 1.255 165 D CA 0.033 54.064 54.000 0.052 0.000 0.894 165 D CB 1.072 41.895 40.800 0.039 0.000 1.067 165 D HN 0.071 nan 8.370 nan 0.000 0.492 166 Q N 1.845 121.691 119.800 0.078 0.000 2.439 166 Q HA -0.095 4.245 4.340 -0.001 0.000 0.211 166 Q C 1.738 177.779 176.000 0.068 0.000 0.978 166 Q CA 0.936 56.793 55.803 0.090 0.000 0.897 166 Q CB -0.349 28.469 28.738 0.134 0.000 0.956 166 Q HN 0.647 nan 8.270 nan 0.000 0.483 167 T N -3.718 110.869 114.554 0.054 0.000 3.067 167 T HA 0.068 4.418 4.350 -0.001 0.000 0.261 167 T C 1.868 176.588 174.700 0.034 0.000 1.110 167 T CA 0.426 62.551 62.100 0.041 0.000 1.113 167 T CB -0.041 68.849 68.868 0.035 0.000 0.917 167 T HN -0.012 nan 8.240 nan 0.000 0.499 168 V N 0.485 120.417 119.914 0.031 0.000 2.331 168 V HA 0.306 4.426 4.120 -0.001 0.000 0.242 168 V C 1.058 177.156 176.094 0.006 0.000 1.034 168 V CA 0.747 63.066 62.300 0.032 0.000 1.027 168 V CB 0.369 32.210 31.823 0.030 0.000 0.667 168 V HN 0.495 nan 8.190 nan 0.000 0.457 169 V N -0.991 118.895 119.914 -0.047 0.000 2.969 169 V HA 0.816 4.936 4.120 -0.001 0.000 0.304 169 V C -1.390 174.678 176.094 -0.043 0.000 1.192 169 V CA -0.275 61.926 62.300 -0.164 0.000 0.962 169 V CB 1.883 33.417 31.823 -0.482 0.000 1.045 169 V HN 0.296 nan 8.190 nan 0.000 0.428 170 A N 3.754 126.557 122.820 -0.029 0.000 2.260 170 A HA 0.835 5.155 4.320 -0.001 0.000 0.314 170 A C 0.990 178.600 177.584 0.043 0.000 1.257 170 A CA 0.410 52.474 52.037 0.044 0.000 0.871 170 A CB 0.865 19.896 19.000 0.051 0.000 1.166 170 A HN 2.503 nan 8.150 nan 0.000 0.522 171 G N 1.177 110.016 108.800 0.065 0.000 2.421 171 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.188 171 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.188 171 G C -0.131 174.706 174.900 -0.105 0.000 1.001 171 G CA -0.453 44.613 45.100 -0.057 0.000 0.693 171 G HN 0.529 nan 8.290 nan 0.000 0.479 172 F N 1.892 121.831 119.950 -0.019 0.000 2.396 172 F HA 0.656 5.182 4.527 -0.001 0.000 0.343 172 F C 1.144 176.983 175.800 0.065 0.000 1.104 172 F CA 0.616 58.641 58.000 0.042 0.000 1.161 172 F CB 1.711 40.734 39.000 0.039 0.000 1.146 172 F HN 0.261 nan 8.300 nan 0.000 0.522 173 G N 1.419 110.361 108.800 0.237 0.000 3.251 173 G HA2 0.135 4.095 3.960 -0.001 0.000 0.248 173 G HA3 0.135 4.095 3.960 -0.001 0.000 0.248 173 G C 0.331 175.301 174.900 0.116 0.000 1.320 173 G CA -0.593 44.592 45.100 0.143 0.000 0.982 173 G HN 0.463 nan 8.290 nan 0.000 0.575 174 N N -0.818 117.917 118.700 0.059 0.000 2.104 174 N HA -0.096 4.644 4.740 -0.001 0.000 0.190 174 N C 2.232 177.730 175.510 -0.020 0.000 1.024 174 N CA 1.358 54.455 53.050 0.078 0.000 0.853 174 N CB -0.199 38.369 38.487 0.135 0.000 1.008 174 N HN 0.476 nan 8.380 nan 0.000 0.424 175 I N -0.915 119.434 120.570 -0.368 0.000 2.133 175 I HA -0.290 3.879 4.170 -0.001 0.000 0.238 175 I C 1.371 177.259 176.117 -0.383 0.000 1.074 175 I CA 1.197 62.080 61.300 -0.696 0.000 1.342 175 I CB -0.437 36.831 38.000 -1.221 0.000 1.053 175 I HN 0.195 nan 8.210 nan 0.000 0.404 176 Y N -0.263 120.048 120.300 0.018 0.000 2.509 176 Y HA -0.093 4.457 4.550 -0.001 0.000 0.293 176 Y C 2.404 178.491 175.900 0.312 0.000 1.133 176 Y CA 0.227 58.409 58.100 0.136 0.000 1.283 176 Y CB -0.352 38.094 38.460 -0.024 0.000 1.001 176 Y HN -0.059 nan 8.280 nan 0.000 0.555 177 V N -0.192 119.937 119.914 0.358 0.000 2.346 177 V HA -0.221 3.899 4.120 -0.001 0.000 0.244 177 V C 1.618 177.865 176.094 0.256 0.000 1.037 177 V CA 1.867 64.344 62.300 0.295 0.000 1.029 177 V CB -0.372 31.580 31.823 0.215 0.000 0.663 177 V HN 0.292 nan 8.190 nan 0.000 0.454 178 D N -0.215 120.338 120.400 0.254 0.000 2.117 178 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 178 D C 2.300 178.794 176.300 0.323 0.000 0.987 178 D CA 0.981 55.158 54.000 0.295 0.000 0.829 178 D CB -0.118 40.899 40.800 0.362 0.000 0.961 178 D HN 0.366 nan 8.370 nan 0.000 0.460 179 E N 0.236 120.627 120.200 0.318 0.000 2.072 179 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 179 E C 2.211 179.064 176.600 0.422 0.000 0.985 179 E CA 0.505 57.142 56.400 0.395 0.000 0.801 179 E CB -0.247 29.706 29.700 0.422 0.000 0.750 179 E HN 0.123 nan 8.360 nan 0.000 0.452 180 S N 1.047 116.969 115.700 0.370 0.000 2.368 180 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 180 S C 1.921 176.654 174.600 0.222 0.000 1.030 180 S CA 0.567 58.947 58.200 0.300 0.000 0.999 180 S CB -0.041 63.323 63.200 0.273 0.000 0.844 180 S HN 0.146 nan 8.310 nan 0.000 0.459 181 L N 0.308 121.661 121.223 0.217 0.000 2.093 181 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 181 L C 2.078 179.049 176.870 0.169 0.000 1.085 181 L CA 1.567 56.504 54.840 0.161 0.000 0.755 181 L CB -1.381 40.771 42.059 0.155 0.000 0.904 181 L HN 0.339 nan 8.230 nan 0.000 0.435 182 F N 1.316 121.342 119.950 0.126 0.000 2.102 182 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 182 F C 2.738 178.549 175.800 0.018 0.000 1.105 182 F CA 1.445 59.498 58.000 0.088 0.000 1.239 182 F CB -0.196 38.873 39.000 0.116 0.000 0.991 182 F HN -0.067 nan 8.300 nan 0.000 0.474 183 R N 0.134 120.691 120.500 0.095 0.000 2.120 183 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 183 R C 2.178 178.408 176.300 -0.116 0.000 1.123 183 R CA 1.118 57.190 56.100 -0.046 0.000 0.975 183 R CB -0.706 29.695 30.300 0.167 0.000 0.866 183 R HN 0.411 nan 8.270 nan 0.000 0.446 184 A N 0.011 122.799 122.820 -0.052 0.000 2.178 184 A HA 0.211 4.531 4.320 -0.001 0.000 0.211 184 A C 1.303 178.830 177.584 -0.094 0.000 1.157 184 A CA 0.673 52.681 52.037 -0.047 0.000 0.780 184 A CB 0.097 19.101 19.000 0.007 0.000 0.828 184 A HN 0.410 nan 8.150 nan 0.000 0.476 185 G N -0.541 108.158 108.800 -0.168 0.000 2.225 185 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.264 185 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.264 185 G C -0.132 174.723 174.900 -0.074 0.000 1.060 185 G CA 0.468 45.466 45.100 -0.169 0.000 0.833 185 G HN 0.506 nan 8.290 nan 0.000 0.498 186 I N -0.015 120.535 120.570 -0.033 0.000 2.465 186 I HA 0.413 4.583 4.170 -0.001 0.000 0.291 186 I C 0.753 176.876 176.117 0.011 0.000 1.014 186 I CA -1.151 60.144 61.300 -0.008 0.000 1.093 186 I CB 1.762 39.762 38.000 0.000 0.000 1.267 186 I HN -0.059 nan 8.210 nan 0.000 0.431 187 L N 7.739 128.953 121.223 -0.015 0.000 2.416 187 L HA 0.176 4.516 4.340 -0.001 0.000 0.272 187 L C -1.055 175.781 176.870 -0.058 0.000 1.161 187 L CA -1.133 53.672 54.840 -0.059 0.000 0.845 187 L CB 0.565 42.556 42.059 -0.113 0.000 1.119 187 L HN 0.437 nan 8.230 nan 0.000 0.464 188 P HA -0.112 nan 4.420 nan 0.000 0.220 188 P C 1.086 178.356 177.300 -0.050 0.000 1.148 188 P CA 1.088 64.171 63.100 -0.027 0.000 0.803 188 P CB 0.249 31.955 31.700 0.009 0.000 0.782 189 G N 0.323 109.061 108.800 -0.103 0.000 2.985 189 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.209 189 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.209 189 G C 0.754 175.622 174.900 -0.053 0.000 1.165 189 G CA -0.399 44.654 45.100 -0.078 0.000 0.776 189 G HN 0.374 nan 8.290 nan 0.000 0.541 190 R N 0.355 120.827 120.500 -0.047 0.000 2.441 190 R HA 0.396 4.736 4.340 -0.001 0.000 0.284 190 R C -2.950 173.339 176.300 -0.018 0.000 1.070 190 R CA -1.756 54.325 56.100 -0.031 0.000 1.047 190 R CB 0.188 30.470 30.300 -0.030 0.000 1.016 190 R HN -0.174 nan 8.270 nan 0.000 0.477 191 P HA -0.078 nan 4.420 nan 0.000 0.262 191 P C 0.163 177.460 177.300 -0.005 0.000 1.182 191 P CA 0.523 63.618 63.100 -0.007 0.000 0.761 191 P CB 0.933 32.629 31.700 -0.007 0.000 0.795 192 A N 4.760 127.580 122.820 -0.000 0.000 1.978 192 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 192 A C 2.043 179.628 177.584 0.001 0.000 1.170 192 A CA 2.101 54.140 52.037 0.002 0.000 0.636 192 A CB -1.378 17.627 19.000 0.007 0.000 0.810 192 A HN 0.548 nan 8.150 nan 0.000 0.448 193 A N 0.031 122.851 122.820 -0.000 0.000 2.119 193 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 193 A C 2.259 179.840 177.584 -0.004 0.000 1.153 193 A CA 1.638 53.674 52.037 -0.002 0.000 0.692 193 A CB -0.671 18.328 19.000 -0.001 0.000 0.799 193 A HN 0.971 nan 8.150 nan 0.000 0.458 194 S N -0.918 114.779 115.700 -0.005 0.000 2.562 194 S HA 0.188 4.657 4.470 -0.001 0.000 0.221 194 S C 0.349 174.945 174.600 -0.008 0.000 0.975 194 S CA -0.200 57.996 58.200 -0.007 0.000 0.918 194 S CB -0.542 62.652 63.200 -0.009 0.000 0.772 194 S HN 0.156 nan 8.310 nan 0.000 0.531 195 L N 3.755 124.974 121.223 -0.007 0.000 2.410 195 L HA 0.341 4.680 4.340 -0.001 0.000 0.273 195 L C 0.910 177.774 176.870 -0.009 0.000 1.152 195 L CA 0.136 54.972 54.840 -0.007 0.000 0.855 195 L CB 0.724 42.781 42.059 -0.004 0.000 1.129 195 L HN 0.378 nan 8.230 nan 0.000 0.463 196 S N 1.324 117.017 115.700 -0.011 0.000 2.624 196 S HA 0.464 4.933 4.470 -0.001 0.000 0.263 196 S C 1.412 176.003 174.600 -0.015 0.000 1.287 196 S CA -0.113 58.080 58.200 -0.012 0.000 0.990 196 S CB 0.693 63.886 63.200 -0.012 0.000 0.950 196 S HN 0.771 nan 8.310 nan 0.000 0.561 197 S N 1.103 116.793 115.700 -0.017 0.000 2.382 197 S HA -0.013 4.457 4.470 -0.001 0.000 0.228 197 S C 2.064 176.651 174.600 -0.022 0.000 1.027 197 S CA 1.879 60.066 58.200 -0.023 0.000 0.991 197 S CB -1.395 61.790 63.200 -0.024 0.000 0.823 197 S HN 1.124 nan 8.310 nan 0.000 0.469 198 K N 0.978 121.367 120.400 -0.018 0.000 2.097 198 K HA 0.009 4.328 4.320 -0.001 0.000 0.205 198 K C 1.860 178.453 176.600 -0.013 0.000 1.050 198 K CA 1.560 57.838 56.287 -0.016 0.000 0.938 198 K CB -0.882 31.610 32.500 -0.014 0.000 0.718 198 K HN 0.749 nan 8.250 nan 0.000 0.442 199 E N -0.165 120.027 120.200 -0.012 0.000 2.106 199 E HA -0.011 4.339 4.350 -0.001 0.000 0.192 199 E C 2.036 178.635 176.600 -0.002 0.000 0.984 199 E CA 1.062 57.457 56.400 -0.009 0.000 0.806 199 E CB -0.215 29.479 29.700 -0.010 0.000 0.750 199 E HN 0.591 nan 8.360 nan 0.000 0.458 200 I N 1.067 121.632 120.570 -0.007 0.000 2.252 200 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 200 I C 2.850 178.966 176.117 -0.001 0.000 1.102 200 I CA 1.476 62.773 61.300 -0.006 0.000 1.385 200 I CB -0.517 37.469 38.000 -0.022 0.000 1.064 200 I HN 0.171 nan 8.210 nan 0.000 0.414 201 E N 1.237 121.429 120.200 -0.013 0.000 2.106 201 E HA -0.263 4.087 4.350 -0.001 0.000 0.192 201 E C 2.160 178.783 176.600 0.039 0.000 0.984 201 E CA 1.441 57.837 56.400 -0.006 0.000 0.806 201 E CB -0.556 29.130 29.700 -0.024 0.000 0.750 201 E HN 0.344 nan 8.360 nan 0.000 0.458 202 R N -0.281 120.233 120.500 0.023 0.000 2.073 202 R HA 0.054 4.393 4.340 -0.001 0.000 0.229 202 R C 2.206 178.528 176.300 0.037 0.000 1.120 202 R CA 1.389 57.504 56.100 0.025 0.000 0.967 202 R CB -0.750 29.553 30.300 0.004 0.000 0.862 202 R HN 0.431 nan 8.270 nan 0.000 0.436 203 L N 0.086 121.332 121.223 0.039 0.000 2.056 203 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 203 L C 2.134 179.040 176.870 0.061 0.000 1.078 203 L CA 2.400 57.268 54.840 0.046 0.000 0.749 203 L CB -0.915 41.166 42.059 0.037 0.000 0.901 203 L HN 0.452 nan 8.230 nan 0.000 0.433 204 H N -0.750 118.301 119.070 -0.032 0.000 2.321 204 H HA -0.171 4.384 4.556 -0.001 0.000 0.300 204 H C 2.267 177.591 175.328 -0.007 0.000 1.087 204 H CA 2.069 58.070 56.048 -0.077 0.000 1.319 204 H CB -0.080 29.546 29.762 -0.228 0.000 1.379 204 H HN 0.395 nan 8.280 nan 0.000 0.501 205 E N 0.244 120.444 120.200 0.000 0.000 2.085 205 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 205 E C 2.082 178.679 176.600 -0.005 0.000 0.994 205 E CA 1.535 57.926 56.400 -0.015 0.000 0.801 205 E CB -0.245 29.486 29.700 0.050 0.000 0.743 205 E HN 0.677 nan 8.360 nan 0.000 0.453 206 E N -0.388 119.834 120.200 0.037 0.000 2.152 206 E HA -0.020 4.329 4.350 -0.001 0.000 0.192 206 E C 2.250 178.928 176.600 0.130 0.000 0.983 206 E CA 1.143 57.597 56.400 0.089 0.000 0.818 206 E CB -0.414 29.346 29.700 0.101 0.000 0.758 206 E HN 0.511 nan 8.360 nan 0.000 0.467 207 M N 0.148 119.814 119.600 0.111 0.000 2.086 207 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 207 M C 2.348 178.816 176.300 0.279 0.000 1.067 207 M CA 1.184 56.622 55.300 0.230 0.000 1.116 207 M CB -0.209 32.450 32.600 0.098 0.000 1.348 207 M HN -0.056 nan 8.290 nan 0.000 0.407 208 V N 0.107 120.081 119.914 0.100 0.000 2.427 208 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 208 V C 2.561 178.680 176.094 0.042 0.000 1.051 208 V CA 1.883 64.221 62.300 0.064 0.000 1.048 208 V CB -1.233 30.553 31.823 -0.061 0.000 0.666 208 V HN 0.508 nan 8.190 nan 0.000 0.456 209 A N -0.172 122.679 122.820 0.053 0.000 1.898 209 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 209 A C 2.408 180.038 177.584 0.076 0.000 1.181 209 A CA 2.386 54.462 52.037 0.065 0.000 0.620 209 A CB -0.908 18.147 19.000 0.091 0.000 0.819 209 A HN 0.487 nan 8.150 nan 0.000 0.442 210 T N -0.021 114.605 114.554 0.120 0.000 2.674 210 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 210 T C 1.828 176.428 174.700 -0.167 0.000 1.039 210 T CA 1.597 63.771 62.100 0.123 0.000 1.150 210 T CB -0.324 68.706 68.868 0.270 0.000 0.864 210 T HN 0.294 nan 8.240 nan 0.000 0.427 211 I N 1.376 121.818 120.570 -0.214 0.000 2.286 211 I HA -0.016 4.154 4.170 -0.001 0.000 0.248 211 I C 2.494 178.368 176.117 -0.406 0.000 1.115 211 I CA 1.043 62.037 61.300 -0.511 0.000 1.392 211 I CB -0.743 36.944 38.000 -0.521 0.000 1.065 211 I HN 0.292 nan 8.210 nan 0.000 0.418 212 G N -0.639 108.034 108.800 -0.212 0.000 2.402 212 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 212 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 212 G C 1.552 176.356 174.900 -0.159 0.000 1.162 212 G CA 0.676 45.683 45.100 -0.155 0.000 0.777 212 G HN 0.459 nan 8.290 nan 0.000 0.539 213 E N 0.545 120.666 120.200 -0.131 0.000 2.106 213 E HA 0.025 4.374 4.350 -0.001 0.000 0.192 213 E C 2.893 179.375 176.600 -0.196 0.000 0.984 213 E CA 0.658 57.025 56.400 -0.056 0.000 0.806 213 E CB -0.145 29.641 29.700 0.143 0.000 0.750 213 E HN 0.407 nan 8.360 nan 0.000 0.458 214 A N 1.019 123.465 122.820 -0.623 0.000 1.933 214 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 214 A C 2.491 179.806 177.584 -0.447 0.000 1.175 214 A CA 1.008 52.475 52.037 -0.950 0.000 0.628 214 A CB -0.588 17.538 19.000 -1.456 0.000 0.814 214 A HN 0.108 nan 8.150 nan 0.000 0.444 215 V N -0.572 119.116 119.914 -0.378 0.000 2.343 215 V HA -0.346 3.773 4.120 -0.001 0.000 0.247 215 V C 3.302 179.307 176.094 -0.147 0.000 1.051 215 V CA 2.750 64.903 62.300 -0.244 0.000 1.036 215 V CB -1.153 30.539 31.823 -0.219 0.000 0.654 215 V HN 0.712 nan 8.190 nan 0.000 0.451 216 M N -0.500 119.027 119.600 -0.120 0.000 2.279 216 M HA -0.119 4.361 4.480 -0.001 0.000 0.264 216 M C 2.216 178.492 176.300 -0.039 0.000 1.062 216 M CA 2.330 57.592 55.300 -0.064 0.000 1.099 216 M CB -1.330 31.244 32.600 -0.043 0.000 1.394 216 M HN 0.370 nan 8.290 nan 0.000 0.426 217 K N -0.224 120.157 120.400 -0.032 0.000 2.417 217 K HA 0.448 4.767 4.320 -0.001 0.000 0.196 217 K C 1.494 178.101 176.600 0.011 0.000 1.023 217 K CA 0.449 56.743 56.287 0.012 0.000 1.122 217 K CB -0.896 31.647 32.500 0.072 0.000 0.850 217 K HN 1.729 nan 8.250 nan 0.000 0.521 218 G N 0.409 109.192 108.800 -0.028 0.000 2.147 218 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.244 218 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.244 218 G C 0.588 175.476 174.900 -0.021 0.000 1.005 218 G CA 0.159 45.243 45.100 -0.026 0.000 0.713 218 G HN 1.152 nan 8.290 nan 0.000 0.515 219 G N -1.695 107.082 108.800 -0.039 0.000 2.760 219 G HA2 0.258 4.218 3.960 -0.001 0.000 0.246 219 G HA3 0.258 4.218 3.960 -0.001 0.000 0.246 219 G C -0.097 174.864 174.900 0.101 0.000 1.359 219 G CA 0.166 45.263 45.100 -0.004 0.000 0.861 219 G HN 1.641 nan 8.290 nan 0.000 0.541 220 S N 0.138 115.916 115.700 0.129 0.000 2.442 220 S HA 0.670 5.140 4.470 -0.001 0.000 0.297 220 S C 0.206 174.820 174.600 0.022 0.000 1.131 220 S CA -0.153 58.113 58.200 0.109 0.000 1.092 220 S CB 1.625 64.888 63.200 0.105 0.000 0.998 220 S HN 0.846 nan 8.310 nan 0.000 0.478 221 T N 3.605 118.154 114.554 -0.008 0.000 2.753 221 T HA 0.667 5.016 4.350 -0.001 0.000 0.297 221 T C 0.163 174.849 174.700 -0.023 0.000 0.981 221 T CA -0.266 61.823 62.100 -0.019 0.000 0.956 221 T CB 0.504 69.356 68.868 -0.026 0.000 0.936 221 T HN 0.634 nan 8.240 nan 0.000 0.463 234 T N -0.401 114.174 114.554 0.036 0.000 3.192 234 T HA 0.185 4.535 4.350 -0.001 0.000 0.295 234 T C 1.048 175.772 174.700 0.040 0.000 0.947 234 T CA 0.123 62.229 62.100 0.009 0.000 0.916 234 T CB -0.281 68.668 68.868 0.135 0.000 1.169 234 T HN 0.429 nan 8.240 nan 0.000 0.540 235 F N 2.571 122.483 119.950 -0.064 0.000 2.546 235 F HA -0.001 4.525 4.527 -0.001 0.000 0.298 235 F C 2.520 178.346 175.800 0.043 0.000 1.120 235 F CA 1.239 59.221 58.000 -0.030 0.000 1.456 235 F CB 0.262 39.249 39.000 -0.020 0.000 1.088 235 F HN 0.282 nan 8.300 nan 0.000 0.572 236 Q N -0.487 119.287 119.800 -0.043 0.000 2.291 236 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 236 Q C 1.081 176.984 176.000 -0.162 0.000 0.976 236 Q CA 1.958 57.688 55.803 -0.121 0.000 0.875 236 Q CB -1.430 27.209 28.738 -0.165 0.000 0.927 236 Q HN 0.588 nan 8.270 nan 0.000 0.450 237 H N -0.624 118.428 119.070 -0.032 0.000 2.555 237 H HA 0.052 4.608 4.556 -0.001 0.000 0.269 237 H C 0.366 175.438 175.328 -0.427 0.000 0.988 237 H CA 0.683 56.628 56.048 -0.172 0.000 1.178 237 H CB 0.188 29.858 29.762 -0.152 0.000 1.373 237 H HN 0.457 nan 8.280 nan 0.000 0.588 238 H N -0.497 118.311 119.070 -0.436 0.000 2.528 238 H HA 0.236 4.791 4.556 -0.001 0.000 0.282 238 H C -0.240 174.642 175.328 -0.742 0.000 1.097 238 H CA -0.264 55.388 56.048 -0.659 0.000 1.121 238 H CB 0.269 29.487 29.762 -0.908 0.000 1.590 238 H HN 0.133 nan 8.280 nan 0.000 0.553 239 L N 0.516 121.496 121.223 -0.405 0.000 2.349 239 L HA 0.084 4.424 4.340 -0.001 0.000 0.275 239 L C 0.488 177.168 176.870 -0.317 0.000 1.115 239 L CA -0.188 54.503 54.840 -0.249 0.000 0.820 239 L CB 0.730 42.740 42.059 -0.083 0.000 1.135 239 L HN 0.246 nan 8.230 nan 0.000 0.445 240 Y N 1.552 121.761 120.300 -0.152 0.000 2.479 240 Y HA -0.023 4.527 4.550 -0.001 0.000 0.283 240 Y C 1.678 177.321 175.900 -0.429 0.000 1.109 240 Y CA 0.766 58.644 58.100 -0.369 0.000 1.239 240 Y CB 0.330 38.377 38.460 -0.689 0.000 1.108 240 Y HN 0.502 nan 8.280 nan 0.000 0.548 241 V N -5.172 114.671 119.914 -0.119 0.000 3.229 241 V HA 0.209 4.328 4.120 -0.001 0.000 0.239 241 V C 0.121 176.150 176.094 -0.108 0.000 1.390 241 V CA -0.397 61.846 62.300 -0.096 0.000 1.231 241 V CB -0.881 30.934 31.823 -0.012 0.000 1.025 241 V HN 0.015 nan 8.190 nan 0.000 0.461 242 Y N 3.922 124.087 120.300 -0.226 0.000 2.729 242 Y HA 0.438 4.987 4.550 -0.001 0.000 0.331 242 Y C 1.433 177.027 175.900 -0.509 0.000 1.208 242 Y CA 1.446 59.227 58.100 -0.531 0.000 1.521 242 Y CB 0.230 38.496 38.460 -0.322 0.000 1.233 242 Y HN 0.704 nan 8.280 nan 0.000 0.539 243 G N 5.142 113.117 108.800 -1.375 0.000 2.168 243 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.263 243 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.263 243 G C 0.910 175.648 174.900 -0.270 0.000 0.977 243 G CA 0.458 45.157 45.100 -0.669 0.000 0.659 243 G HN 0.697 nan 8.290 nan 0.000 0.533 244 R N 0.536 120.911 120.500 -0.208 0.000 2.466 244 R HA 0.130 4.469 4.340 -0.001 0.000 0.279 244 R C 1.047 177.309 176.300 -0.062 0.000 0.976 244 R CA 0.073 56.108 56.100 -0.108 0.000 1.081 244 R CB 0.231 30.467 30.300 -0.106 0.000 1.215 244 R HN 0.717 nan 8.270 nan 0.000 0.546 245 Q N 0.584 120.371 119.800 -0.021 0.000 2.283 245 Q HA 0.002 4.342 4.340 -0.001 0.000 0.301 245 Q C 0.680 176.652 176.000 -0.046 0.000 1.063 245 Q CA 1.399 57.185 55.803 -0.029 0.000 0.952 245 Q CB 0.648 29.377 28.738 -0.015 0.000 1.166 245 Q HN 0.372 nan 8.270 nan 0.000 0.381 246 G N 2.808 111.575 108.800 -0.055 0.000 2.241 246 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 246 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 246 G C -0.056 174.820 174.900 -0.039 0.000 0.998 246 G CA 0.164 45.237 45.100 -0.044 0.000 0.621 246 G HN 0.669 nan 8.290 nan 0.000 0.519 247 N N 1.785 120.459 118.700 -0.043 0.000 2.489 247 N HA 0.540 5.280 4.740 -0.001 0.000 0.284 247 N C -2.530 172.959 175.510 -0.034 0.000 1.158 247 N CA -1.395 51.632 53.050 -0.038 0.000 0.965 247 N CB 1.612 40.073 38.487 -0.043 0.000 1.195 247 N HN 0.168 nan 8.380 nan 0.000 0.506 248 P HA 0.011 nan 4.420 nan 0.000 0.271 248 P C 0.211 177.508 177.300 -0.004 0.000 1.216 248 P CA -0.288 62.806 63.100 -0.009 0.000 0.771 248 P CB 0.517 32.216 31.700 -0.003 0.000 0.864 249 C N 4.716 124.025 119.300 0.015 0.000 2.642 249 C HA 0.043 4.502 4.460 -0.001 0.000 0.420 249 C C 2.050 177.081 174.990 0.067 0.000 1.349 249 C CA 0.070 59.111 59.018 0.038 0.000 1.821 249 C CB -1.071 26.730 27.740 0.101 0.000 2.637 249 C HN 0.590 nan 8.230 nan 0.000 0.605 250 K N 2.561 123.019 120.400 0.097 0.000 2.439 250 K HA -0.061 4.258 4.320 -0.001 0.000 0.197 250 K C 2.194 178.893 176.600 0.166 0.000 1.041 250 K CA 1.003 57.370 56.287 0.133 0.000 0.970 250 K CB 0.120 32.735 32.500 0.193 0.000 0.773 250 K HN 0.699 nan 8.250 nan 0.000 0.479 251 R N -0.843 119.773 120.500 0.192 0.000 2.191 251 R HA 0.076 4.416 4.340 -0.001 0.000 0.196 251 R C 1.685 178.049 176.300 0.106 0.000 0.991 251 R CA 0.578 56.773 56.100 0.159 0.000 1.075 251 R CB 0.292 30.700 30.300 0.180 0.000 1.040 251 R HN 0.165 nan 8.270 nan 0.000 0.526 252 C N -0.962 118.404 119.300 0.109 0.000 3.580 252 C HA 0.414 4.874 4.460 -0.001 0.000 0.337 252 C C 1.293 176.318 174.990 0.058 0.000 1.412 252 C CA 0.543 59.605 59.018 0.074 0.000 1.797 252 C CB 0.425 28.209 27.740 0.073 0.000 2.470 252 C HN 0.753 nan 8.230 nan 0.000 0.691 253 G N 1.211 110.047 108.800 0.059 0.000 2.199 253 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.254 253 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.254 253 G C 0.200 175.118 174.900 0.029 0.000 0.982 253 G CA 0.674 45.797 45.100 0.037 0.000 0.632 253 G HN 0.574 nan 8.290 nan 0.000 0.529 254 T N 3.249 117.826 114.554 0.039 0.000 2.919 254 T HA 0.461 4.811 4.350 -0.001 0.000 0.302 254 T C -2.109 172.597 174.700 0.010 0.000 1.031 254 T CA -0.335 61.782 62.100 0.028 0.000 1.127 254 T CB 1.423 70.317 68.868 0.043 0.000 0.952 254 T HN 0.090 nan 8.240 nan 0.000 0.540 255 P HA 0.119 nan 4.420 nan 0.000 0.267 255 P C -0.153 177.110 177.300 -0.062 0.000 1.205 255 P CA -0.405 62.676 63.100 -0.031 0.000 0.765 255 P CB 0.250 31.931 31.700 -0.032 0.000 0.828 256 I N 3.370 123.894 120.570 -0.076 0.000 2.634 256 I HA 0.079 4.249 4.170 -0.001 0.000 0.284 256 I C 1.159 177.161 176.117 -0.193 0.000 1.124 256 I CA 0.289 61.513 61.300 -0.128 0.000 1.417 256 I CB -0.267 37.677 38.000 -0.092 0.000 1.396 256 I HN 0.418 nan 8.210 nan 0.000 0.571 257 E N 4.983 124.950 120.200 -0.388 0.000 2.249 257 E HA 0.543 4.893 4.350 -0.001 0.000 0.263 257 E C -0.657 175.709 176.600 -0.391 0.000 0.950 257 E CA -1.039 55.112 56.400 -0.415 0.000 0.827 257 E CB 2.663 32.038 29.700 -0.541 0.000 1.220 257 E HN 0.342 nan 8.360 nan 0.000 0.411 258 K N 1.124 121.399 120.400 -0.209 0.000 2.482 258 K HA 0.382 4.701 4.320 -0.001 0.000 0.251 258 K C -1.105 175.467 176.600 -0.046 0.000 0.936 258 K CA -0.220 55.963 56.287 -0.174 0.000 0.791 258 K CB 1.694 34.054 32.500 -0.232 0.000 1.213 258 K HN 0.745 nan 8.250 nan 0.000 0.428 259 T N -1.609 112.956 114.554 0.019 0.000 2.590 259 T HA 0.516 4.865 4.350 -0.001 0.000 0.282 259 T C -1.002 173.701 174.700 0.005 0.000 0.989 259 T CA -0.699 61.429 62.100 0.047 0.000 1.091 259 T CB 1.174 70.119 68.868 0.128 0.000 1.460 259 T HN 0.159 nan 8.240 nan 0.000 0.499 260 V N 1.104 121.028 119.914 0.016 0.000 2.444 260 V HA 0.714 4.834 4.120 -0.001 0.000 0.294 260 V C -0.878 175.225 176.094 0.014 0.000 1.022 260 V CA -0.597 61.710 62.300 0.011 0.000 0.850 260 V CB 1.274 33.103 31.823 0.010 0.000 0.992 260 V HN 0.828 nan 8.190 nan 0.000 0.426 261 V N 3.349 123.276 119.914 0.021 0.000 2.686 261 V HA 0.733 4.852 4.120 -0.001 0.000 0.306 261 V C 0.573 176.686 176.094 0.030 0.000 1.065 261 V CA -0.094 62.216 62.300 0.018 0.000 0.894 261 V CB 1.546 33.376 31.823 0.011 0.000 1.004 261 V HN 1.313 nan 8.190 nan 0.000 0.424 262 A N 3.431 126.265 122.820 0.024 0.000 2.826 262 A HA 0.012 4.332 4.320 -0.001 0.000 0.274 262 A C 1.764 179.368 177.584 0.034 0.000 1.443 262 A CA 1.498 53.553 52.037 0.030 0.000 0.833 262 A CB -1.608 17.415 19.000 0.038 0.000 1.023 262 A HN 2.809 nan 8.150 nan 0.000 0.600 263 G N -2.837 105.980 108.800 0.030 0.000 2.155 263 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.257 263 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.257 263 G C 0.064 174.989 174.900 0.042 0.000 0.983 263 G CA 1.000 46.118 45.100 0.031 0.000 0.676 263 G HN 1.296 nan 8.290 nan 0.000 0.528 264 R N -0.121 120.410 120.500 0.052 0.000 2.854 264 R HA 0.664 5.004 4.340 -0.001 0.000 0.271 264 R C 0.643 176.979 176.300 0.059 0.000 0.996 264 R CA -0.395 55.747 56.100 0.071 0.000 0.961 264 R CB 0.676 31.036 30.300 0.099 0.000 1.182 264 R HN 0.488 nan 8.270 nan 0.000 0.479 265 G N 0.538 109.377 108.800 0.065 0.000 2.380 265 G HA2 0.293 4.252 3.960 -0.001 0.000 0.242 265 G HA3 0.293 4.252 3.960 -0.001 0.000 0.242 265 G C -0.694 174.191 174.900 -0.025 0.000 1.298 265 G CA 0.273 45.367 45.100 -0.011 0.000 0.878 265 G HN 0.345 nan 8.290 nan 0.000 0.542 266 T N 1.826 116.285 114.554 -0.158 0.000 2.881 266 T HA 0.454 4.804 4.350 -0.001 0.000 0.290 266 T C -0.982 173.620 174.700 -0.163 0.000 1.000 266 T CA -0.490 61.590 62.100 -0.033 0.000 0.978 266 T CB 1.317 70.233 68.868 0.080 0.000 0.997 266 T HN 0.616 nan 8.240 nan 0.000 0.443 267 H N 2.087 121.275 119.070 0.197 0.000 2.469 267 H HA 0.682 5.238 4.556 -0.001 0.000 0.342 267 H C -0.661 174.826 175.328 0.265 0.000 1.115 267 H CA -0.718 55.410 56.048 0.133 0.000 1.204 267 H CB 1.022 30.794 29.762 0.016 0.000 1.492 267 H HN 0.795 nan 8.280 nan 0.000 0.499 268 Y N -1.220 119.180 120.300 0.165 0.000 2.677 268 Y HA 0.462 5.012 4.550 -0.001 0.000 0.334 268 Y C -1.405 174.594 175.900 0.165 0.000 1.196 268 Y CA -1.584 56.626 58.100 0.184 0.000 1.059 268 Y CB 0.631 39.183 38.460 0.153 0.000 1.315 268 Y HN 0.821 nan 8.280 nan 0.000 0.455 269 C N 5.175 124.672 119.300 0.328 0.000 2.264 269 C HA 0.504 4.963 4.460 -0.001 0.000 0.324 269 C C -1.090 174.082 174.990 0.304 0.000 1.267 269 C CA -2.134 57.020 59.018 0.226 0.000 1.618 269 C CB 0.640 28.608 27.740 0.380 0.000 2.278 269 C HN 0.752 nan 8.230 nan 0.000 0.499 270 P HA -0.134 nan 4.420 nan 0.000 0.225 270 P C 1.246 178.640 177.300 0.157 0.000 1.148 270 P CA 1.224 64.481 63.100 0.261 0.000 0.779 270 P CB 0.111 31.928 31.700 0.195 0.000 0.780 271 R N -0.704 119.870 120.500 0.124 0.000 2.123 271 R HA 0.074 4.414 4.340 -0.001 0.000 0.209 271 R C 2.044 178.378 176.300 0.056 0.000 1.078 271 R CA 0.824 56.971 56.100 0.079 0.000 1.028 271 R CB -0.584 29.755 30.300 0.065 0.000 0.939 271 R HN 0.048 nan 8.270 nan 0.000 0.463 272 C N 0.959 120.300 119.300 0.068 0.000 2.446 272 C HA 0.104 4.564 4.460 -0.001 0.000 0.279 272 C C 0.682 175.623 174.990 -0.083 0.000 1.366 272 C CA 0.190 59.184 59.018 -0.040 0.000 1.763 272 C CB -0.560 27.111 27.740 -0.115 0.000 1.929 272 C HN 0.478 nan 8.230 nan 0.000 0.509 273 Q N 0.096 119.910 119.800 0.024 0.000 2.293 273 Q HA 0.546 4.886 4.340 -0.001 0.000 0.261 273 Q C 0.435 176.451 176.000 0.026 0.000 0.960 273 Q CA -0.281 55.534 55.803 0.021 0.000 0.882 273 Q CB 1.182 29.989 28.738 0.115 0.000 1.275 273 Q HN 0.519 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.496 120.500 -0.006 0.000 2.786 274 R HA 0.000 4.340 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 30.290 30.300 -0.017 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535