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 3gq4_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST VRTYVNTQGE AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.240 177.300 -0.100 0.000 1.155 2 P CA 0.000 63.043 63.100 -0.094 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 3 Q N 0.060 119.781 119.800 -0.132 0.000 2.527 3 Q HA 0.501 4.840 4.340 -0.001 0.000 0.220 3 Q C 1.128 177.016 176.000 -0.187 0.000 1.014 3 Q CA -0.993 54.745 55.803 -0.108 0.000 0.978 3 Q CB 1.337 30.087 28.738 0.020 0.000 1.245 3 Q HN 0.449 nan 8.270 nan 0.000 0.513 4 L N 0.947 122.017 121.223 -0.254 0.000 1.997 4 L HA -0.182 4.157 4.340 -0.001 0.000 0.216 4 L C -0.930 175.765 176.870 -0.292 0.000 1.074 4 L CA 1.888 56.558 54.840 -0.283 0.000 0.763 4 L CB -0.725 41.123 42.059 -0.351 0.000 0.890 4 L HN 0.519 nan 8.230 nan 0.000 0.434 5 P HA -0.122 nan 4.420 nan 0.000 0.217 5 P C 1.055 178.205 177.300 -0.249 0.000 1.150 5 P CA 1.215 64.102 63.100 -0.354 0.000 0.832 5 P CB 0.082 31.471 31.700 -0.518 0.000 0.787 6 E N -0.673 119.333 120.200 -0.323 0.000 2.047 6 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 6 E C 2.029 178.567 176.600 -0.103 0.000 0.987 6 E CA 0.920 57.042 56.400 -0.463 0.000 0.799 6 E CB -1.398 27.783 29.700 -0.865 0.000 0.752 6 E HN 0.010 nan 8.360 nan 0.000 0.449 7 V N 0.943 120.791 119.914 -0.110 0.000 2.358 7 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 7 V C 2.292 178.367 176.094 -0.032 0.000 1.047 7 V CA 1.877 64.153 62.300 -0.038 0.000 1.035 7 V CB -0.441 31.328 31.823 -0.090 0.000 0.658 7 V HN 0.203 nan 8.190 nan 0.000 0.452 8 E N 0.697 120.851 120.200 -0.076 0.000 2.110 8 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 8 E C 2.162 178.745 176.600 -0.027 0.000 0.988 8 E CA 2.051 58.409 56.400 -0.069 0.000 0.804 8 E CB -0.484 29.152 29.700 -0.106 0.000 0.745 8 E HN 0.584 nan 8.360 nan 0.000 0.458 9 T N 0.543 115.103 114.554 0.010 0.000 2.777 9 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 9 T C 1.918 176.673 174.700 0.091 0.000 1.040 9 T CA 1.332 63.474 62.100 0.070 0.000 1.141 9 T CB -0.252 68.714 68.868 0.163 0.000 0.868 9 T HN 0.147 nan 8.240 nan 0.000 0.444 10 I N 0.728 121.378 120.570 0.134 0.000 2.163 10 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 10 I C 2.869 179.016 176.117 0.049 0.000 1.085 10 I CA 1.257 62.636 61.300 0.132 0.000 1.347 10 I CB -0.345 37.780 38.000 0.209 0.000 1.044 10 I HN 0.135 nan 8.210 nan 0.000 0.408 11 R N 1.227 121.724 120.500 -0.004 0.000 2.080 11 R HA -0.205 4.134 4.340 -0.001 0.000 0.236 11 R C 2.475 178.736 176.300 -0.064 0.000 1.137 11 R CA 1.794 57.847 56.100 -0.080 0.000 0.943 11 R CB -0.167 30.075 30.300 -0.098 0.000 0.846 11 R HN 0.302 nan 8.270 nan 0.000 0.431 12 R N -0.567 119.912 120.500 -0.034 0.000 2.092 12 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 12 R C 2.305 178.597 176.300 -0.015 0.000 1.119 12 R CA 1.945 58.028 56.100 -0.028 0.000 0.970 12 R CB -0.315 29.974 30.300 -0.018 0.000 0.864 12 R HN 0.461 nan 8.270 nan 0.000 0.440 13 T N -1.220 113.338 114.554 0.006 0.000 3.067 13 T HA 0.007 4.357 4.350 -0.001 0.000 0.261 13 T C 1.697 176.410 174.700 0.021 0.000 1.110 13 T CA 0.365 62.476 62.100 0.018 0.000 1.113 13 T CB 0.091 68.979 68.868 0.033 0.000 0.917 13 T HN 0.069 nan 8.240 nan 0.000 0.499 14 L N 0.243 121.474 121.223 0.012 0.000 2.253 14 L HA 0.423 4.762 4.340 -0.001 0.000 0.205 14 L C 2.068 178.928 176.870 -0.016 0.000 1.078 14 L CA 0.825 55.676 54.840 0.019 0.000 0.805 14 L CB -0.920 41.151 42.059 0.020 0.000 0.963 14 L HN 0.225 nan 8.230 nan 0.000 0.459 15 L N 1.296 122.485 121.223 -0.057 0.000 1.997 15 L HA -0.127 4.212 4.340 -0.001 0.000 0.216 15 L C -0.665 176.173 176.870 -0.053 0.000 1.074 15 L CA 2.432 57.228 54.840 -0.073 0.000 0.763 15 L CB -2.005 40.003 42.059 -0.086 0.000 0.890 15 L HN 0.226 nan 8.230 nan 0.000 0.434 16 P HA -0.139 nan 4.420 nan 0.000 0.222 16 P C 1.926 179.204 177.300 -0.038 0.000 1.147 16 P CA 1.408 64.486 63.100 -0.036 0.000 0.790 16 P CB -0.163 31.523 31.700 -0.023 0.000 0.780 17 L N -1.027 120.182 121.223 -0.022 0.000 2.478 17 L HA 0.082 4.422 4.340 -0.001 0.000 0.223 17 L C 2.185 179.018 176.870 -0.062 0.000 1.140 17 L CA 0.847 55.679 54.840 -0.013 0.000 0.842 17 L CB -0.541 41.540 42.059 0.038 0.000 0.953 17 L HN 0.029 nan 8.230 nan 0.000 0.452 18 I N -5.818 114.695 120.570 -0.095 0.000 4.592 18 I HA 0.191 4.360 4.170 -0.001 0.000 0.329 18 I C 0.861 176.834 176.117 -0.240 0.000 1.309 18 I CA -0.284 60.882 61.300 -0.223 0.000 1.243 18 I CB 0.617 38.575 38.000 -0.069 0.000 1.241 18 I HN -0.179 nan 8.210 nan 0.000 0.434 19 V N 4.188 124.020 119.914 -0.137 0.000 2.617 19 V HA 0.334 4.453 4.120 -0.001 0.000 0.304 19 V C 1.465 177.480 176.094 -0.132 0.000 1.040 19 V CA 1.781 64.015 62.300 -0.111 0.000 1.149 19 V CB 0.165 31.942 31.823 -0.075 0.000 0.914 19 V HN 0.842 nan 8.190 nan 0.000 0.487 20 G N 4.507 113.238 108.800 -0.114 0.000 2.179 20 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 20 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 20 G C 0.265 175.085 174.900 -0.132 0.000 0.977 20 G CA 0.467 45.508 45.100 -0.098 0.000 0.641 20 G HN 0.730 nan 8.290 nan 0.000 0.533 21 K N 0.826 121.076 120.400 -0.249 0.000 2.144 21 K HA 0.532 4.851 4.320 -0.001 0.000 0.270 21 K C -0.200 176.325 176.600 -0.126 0.000 1.005 21 K CA -0.029 56.054 56.287 -0.339 0.000 0.932 21 K CB 0.995 32.917 32.500 -0.962 0.000 1.021 21 K HN 0.099 nan 8.250 nan 0.000 0.462 22 T N 2.640 117.229 114.554 0.058 0.000 2.794 22 T HA 0.363 4.712 4.350 -0.001 0.000 0.280 22 T C 0.362 175.270 174.700 0.346 0.000 0.987 22 T CA -0.660 61.540 62.100 0.167 0.000 0.993 22 T CB 0.615 69.539 68.868 0.093 0.000 0.939 22 T HN 0.334 nan 8.240 nan 0.000 0.449 23 I N 2.789 123.535 120.570 0.292 0.000 2.471 23 I HA 0.140 4.309 4.170 -0.001 0.000 0.286 23 I C 1.487 177.670 176.117 0.109 0.000 1.079 23 I CA 0.148 61.574 61.300 0.210 0.000 1.398 23 I CB 0.947 39.028 38.000 0.134 0.000 1.403 23 I HN 0.818 nan 8.210 nan 0.000 0.530 24 E N 3.465 123.706 120.200 0.068 0.000 2.372 24 E HA 0.042 4.391 4.350 -0.001 0.000 0.201 24 E C -0.243 176.359 176.600 0.005 0.000 0.938 24 E CA 0.191 56.615 56.400 0.041 0.000 0.944 24 E CB 0.742 30.474 29.700 0.053 0.000 0.937 24 E HN 0.672 nan 8.360 nan 0.000 0.495 25 D N -0.954 119.431 120.400 -0.025 0.000 2.609 25 D HA 0.307 4.947 4.640 -0.001 0.000 0.239 25 D C -1.784 174.461 176.300 -0.093 0.000 1.229 25 D CA -0.558 53.412 54.000 -0.049 0.000 0.808 25 D CB 2.524 43.297 40.800 -0.045 0.000 1.448 25 D HN -0.115 nan 8.370 nan 0.000 0.433 26 V N 2.597 122.436 119.914 -0.125 0.000 2.524 26 V HA 0.531 4.650 4.120 -0.001 0.000 0.297 26 V C -0.376 175.563 176.094 -0.258 0.000 1.035 26 V CA -0.688 61.472 62.300 -0.234 0.000 0.867 26 V CB 1.754 33.475 31.823 -0.170 0.000 1.004 26 V HN 0.399 nan 8.190 nan 0.000 0.426 27 R N 4.860 125.141 120.500 -0.366 0.000 2.445 27 R HA 0.771 5.110 4.340 -0.001 0.000 0.308 27 R C -1.260 174.559 176.300 -0.801 0.000 0.961 27 R CA -0.599 55.203 56.100 -0.497 0.000 0.862 27 R CB 2.379 32.459 30.300 -0.368 0.000 1.144 27 R HN 0.594 nan 8.270 nan 0.000 0.447 28 I N 3.239 123.304 120.570 -0.842 0.000 2.447 28 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 28 I C -0.261 175.455 176.117 -0.669 0.000 1.023 28 I CA -0.343 60.564 61.300 -0.655 0.000 1.083 28 I CB 1.389 39.168 38.000 -0.368 0.000 1.245 28 I HN 0.618 nan 8.210 nan 0.000 0.434 29 F N 4.064 124.069 119.950 0.091 0.000 2.720 29 F HA 0.190 4.716 4.527 -0.001 0.000 0.301 29 F C 0.526 176.505 175.800 0.298 0.000 1.103 29 F CA -0.362 57.738 58.000 0.167 0.000 1.291 29 F CB 0.405 39.520 39.000 0.191 0.000 1.086 29 F HN 0.421 nan 8.300 nan 0.000 0.592 30 W N 3.739 125.099 121.300 0.100 0.000 2.533 30 W HA 0.265 4.924 4.660 -0.001 0.000 0.291 30 W C -2.439 174.025 176.519 -0.090 0.000 1.013 30 W CA -1.904 55.421 57.345 -0.032 0.000 1.436 30 W CB 1.641 30.971 29.460 -0.216 0.000 1.291 30 W HN -0.148 nan 8.180 nan 0.000 0.396 31 P HA -0.192 nan 4.420 nan 0.000 0.222 31 P C 1.311 178.371 177.300 -0.399 0.000 1.147 31 P CA 1.601 64.467 63.100 -0.390 0.000 0.790 31 P CB 0.236 31.715 31.700 -0.369 0.000 0.780 32 N N -0.148 118.224 118.700 -0.547 0.000 2.364 32 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 32 N C 1.501 176.948 175.510 -0.105 0.000 1.022 32 N CA 0.763 53.638 53.050 -0.292 0.000 0.883 32 N CB -0.872 37.490 38.487 -0.208 0.000 0.965 32 N HN 0.081 nan 8.380 nan 0.000 0.438 33 I N 0.115 120.667 120.570 -0.030 0.000 2.361 33 I HA -0.154 4.015 4.170 -0.001 0.000 0.251 33 I C 0.101 176.110 176.117 -0.180 0.000 1.133 33 I CA 0.364 61.667 61.300 0.006 0.000 1.413 33 I CB -0.102 37.960 38.000 0.103 0.000 1.073 33 I HN 0.070 nan 8.210 nan 0.000 0.424 34 I N 1.978 122.348 120.570 -0.334 0.000 2.363 34 I HA 0.044 4.213 4.170 -0.001 0.000 0.292 34 I C 1.120 177.017 176.117 -0.367 0.000 1.075 34 I CA 0.561 61.544 61.300 -0.529 0.000 1.333 34 I CB 0.574 38.131 38.000 -0.739 0.000 1.415 34 I HN 0.213 nan 8.210 nan 0.000 0.502 35 R N 3.673 123.937 120.500 -0.393 0.000 2.250 35 R HA 0.193 4.532 4.340 -0.001 0.000 0.194 35 R C 0.386 176.550 176.300 -0.226 0.000 0.927 35 R CA 0.409 56.285 56.100 -0.374 0.000 1.052 35 R CB 0.268 30.168 30.300 -0.667 0.000 1.055 35 R HN 0.610 nan 8.270 nan 0.000 0.537 36 H N 0.363 119.245 119.070 -0.313 0.000 3.099 36 H HA 0.307 4.862 4.556 -0.001 0.000 0.342 36 H C -2.826 172.480 175.328 -0.036 0.000 1.054 36 H CA -1.854 54.107 56.048 -0.146 0.000 1.328 36 H CB 2.974 32.652 29.762 -0.139 0.000 1.876 36 H HN -0.226 nan 8.280 nan 0.000 0.495 37 P HA 0.009 nan 4.420 nan 0.000 0.266 37 P C 0.728 177.872 177.300 -0.259 0.000 1.195 37 P CA -0.046 62.688 63.100 -0.610 0.000 0.768 37 P CB 0.936 32.437 31.700 -0.332 0.000 0.838 38 R N 2.477 122.855 120.500 -0.203 0.000 2.152 38 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 38 R C 0.336 176.549 176.300 -0.145 0.000 1.117 38 R CA 1.168 57.183 56.100 -0.143 0.000 0.981 38 R CB -1.057 29.193 30.300 -0.084 0.000 0.870 38 R HN 0.415 nan 8.270 nan 0.000 0.451 39 D N -0.102 120.225 120.400 -0.123 0.000 2.342 39 D HA -0.024 4.615 4.640 -0.001 0.000 0.260 39 D C 0.600 176.845 176.300 -0.092 0.000 1.278 39 D CA 0.441 54.379 54.000 -0.103 0.000 0.910 39 D CB 1.032 41.785 40.800 -0.078 0.000 1.079 39 D HN 0.288 nan 8.370 nan 0.000 0.496 40 S N 2.994 118.618 115.700 -0.127 0.000 2.442 40 S HA -0.189 4.280 4.470 -0.001 0.000 0.236 40 S C 1.429 176.014 174.600 -0.025 0.000 1.007 40 S CA 0.748 58.871 58.200 -0.128 0.000 0.965 40 S CB -0.203 62.865 63.200 -0.220 0.000 0.773 40 S HN 0.619 nan 8.310 nan 0.000 0.504 41 E N 1.710 121.883 120.200 -0.045 0.000 2.106 41 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 41 E C 2.417 179.013 176.600 -0.006 0.000 0.984 41 E CA 1.018 57.400 56.400 -0.030 0.000 0.806 41 E CB -0.376 29.298 29.700 -0.043 0.000 0.750 41 E HN 0.728 nan 8.360 nan 0.000 0.458 42 A N 1.031 123.846 122.820 -0.008 0.000 1.897 42 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 42 A C 1.952 179.546 177.584 0.015 0.000 1.181 42 A CA 0.789 52.818 52.037 -0.014 0.000 0.620 42 A CB -0.697 18.277 19.000 -0.043 0.000 0.821 42 A HN 0.329 nan 8.150 nan 0.000 0.443 43 F N 1.123 121.000 119.950 -0.122 0.000 2.095 43 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 43 F C 2.478 178.233 175.800 -0.075 0.000 1.104 43 F CA 1.631 59.567 58.000 -0.107 0.000 1.232 43 F CB -0.281 38.643 39.000 -0.126 0.000 0.987 43 F HN 0.252 nan 8.300 nan 0.000 0.475 44 A N 0.392 123.306 122.820 0.157 0.000 1.873 44 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 44 A C 2.384 179.936 177.584 -0.054 0.000 1.186 44 A CA 1.640 53.694 52.037 0.027 0.000 0.616 44 A CB -1.592 17.418 19.000 0.017 0.000 0.823 44 A HN 0.529 nan 8.150 nan 0.000 0.442 45 A N 0.851 123.649 122.820 -0.037 0.000 1.902 45 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 45 A C 2.240 179.792 177.584 -0.054 0.000 1.181 45 A CA 1.838 53.851 52.037 -0.040 0.000 0.623 45 A CB -0.566 18.415 19.000 -0.030 0.000 0.818 45 A HN 0.717 nan 8.150 nan 0.000 0.443 46 R N -1.004 119.448 120.500 -0.080 0.000 2.148 46 R HA 0.077 4.416 4.340 -0.001 0.000 0.223 46 R C 1.773 178.016 176.300 -0.094 0.000 1.088 46 R CA 1.600 57.650 56.100 -0.082 0.000 0.985 46 R CB -0.390 29.855 30.300 -0.092 0.000 0.880 46 R HN 0.473 nan 8.270 nan 0.000 0.451 47 M N 1.041 120.562 119.600 -0.132 0.000 2.447 47 M HA 0.166 4.645 4.480 -0.001 0.000 0.264 47 M C 0.540 176.819 176.300 -0.035 0.000 1.095 47 M CA 0.364 55.601 55.300 -0.105 0.000 1.125 47 M CB 0.171 32.678 32.600 -0.155 0.000 1.389 47 M HN 0.035 nan 8.290 nan 0.000 0.459 48 I N 1.224 121.775 120.570 -0.031 0.000 2.741 48 I HA -0.119 4.050 4.170 -0.001 0.000 0.288 48 I C 1.358 177.479 176.117 0.007 0.000 1.192 48 I CA 0.857 62.155 61.300 -0.004 0.000 1.426 48 I CB -0.020 37.973 38.000 -0.011 0.000 1.367 48 I HN 0.611 nan 8.210 nan 0.000 0.563 49 G N 4.076 112.892 108.800 0.028 0.000 2.217 49 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.246 49 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.246 49 G C 0.237 175.157 174.900 0.033 0.000 0.990 49 G CA -0.417 44.701 45.100 0.030 0.000 0.627 49 G HN 0.613 nan 8.290 nan 0.000 0.522 50 Q N 0.737 120.556 119.800 0.032 0.000 2.306 50 Q HA 0.545 4.884 4.340 -0.001 0.000 0.241 50 Q C -0.356 175.678 176.000 0.056 0.000 0.948 50 Q CA 0.353 56.175 55.803 0.031 0.000 0.886 50 Q CB 1.053 29.797 28.738 0.012 0.000 1.227 50 Q HN 0.231 nan 8.270 nan 0.000 0.457 51 T N 0.961 115.539 114.554 0.040 0.000 2.823 51 T HA 0.291 4.640 4.350 -0.001 0.000 0.279 51 T C -0.298 174.416 174.700 0.024 0.000 0.998 51 T CA -0.649 61.472 62.100 0.035 0.000 0.994 51 T CB 1.255 70.130 68.868 0.011 0.000 0.960 51 T HN 0.264 nan 8.240 nan 0.000 0.448 52 V N 5.124 125.047 119.914 0.014 0.000 2.446 52 V HA 0.143 4.262 4.120 -0.001 0.000 0.276 52 V C 1.288 177.374 176.094 -0.014 0.000 1.030 52 V CA 0.018 62.327 62.300 0.014 0.000 1.033 52 V CB 0.382 32.208 31.823 0.005 0.000 0.993 52 V HN 0.744 nan 8.190 nan 0.000 0.477 53 R N 3.258 123.757 120.500 -0.002 0.000 2.254 53 R HA 0.366 4.706 4.340 -0.001 0.000 0.193 53 R C 0.712 176.997 176.300 -0.025 0.000 0.929 53 R CA 0.677 56.768 56.100 -0.015 0.000 1.038 53 R CB 0.921 31.217 30.300 -0.008 0.000 1.009 53 R HN 0.789 nan 8.270 nan 0.000 0.512 54 G N 0.411 109.196 108.800 -0.025 0.000 2.559 54 G HA2 0.466 4.425 3.960 -0.001 0.000 0.291 54 G HA3 0.466 4.425 3.960 -0.001 0.000 0.291 54 G C -2.233 172.613 174.900 -0.089 0.000 1.424 54 G CA -0.546 44.523 45.100 -0.052 0.000 0.786 54 G HN -0.006 nan 8.290 nan 0.000 0.485 55 L N 0.260 121.399 121.223 -0.140 0.000 2.541 55 L HA 0.646 4.985 4.340 -0.001 0.000 0.266 55 L C -0.425 176.326 176.870 -0.199 0.000 0.966 55 L CA -0.426 54.258 54.840 -0.260 0.000 0.871 55 L CB 1.647 43.480 42.059 -0.376 0.000 1.232 55 L HN 0.714 nan 8.230 nan 0.000 0.408 56 E N 3.341 123.436 120.200 -0.175 0.000 2.281 56 E HA 0.631 4.980 4.350 -0.001 0.000 0.257 56 E C -1.100 175.435 176.600 -0.108 0.000 0.971 56 E CA -1.119 55.213 56.400 -0.113 0.000 0.839 56 E CB 2.272 31.932 29.700 -0.067 0.000 1.238 56 E HN 0.444 nan 8.360 nan 0.000 0.412 57 R N 1.108 121.569 120.500 -0.065 0.000 2.621 57 R HA 0.473 4.812 4.340 -0.001 0.000 0.292 57 R C -1.355 174.946 176.300 0.002 0.000 0.969 57 R CA -0.799 55.280 56.100 -0.034 0.000 0.887 57 R CB 1.407 31.674 30.300 -0.055 0.000 1.180 57 R HN 0.343 nan 8.270 nan 0.000 0.450 58 R N 2.955 123.492 120.500 0.062 0.000 2.451 58 R HA 0.414 4.753 4.340 -0.001 0.000 0.307 58 R C 0.203 176.598 176.300 0.158 0.000 0.965 58 R CA 0.777 56.928 56.100 0.084 0.000 0.865 58 R CB 1.373 31.715 30.300 0.070 0.000 1.174 58 R HN 0.901 nan 8.270 nan 0.000 0.455 59 G N 3.941 112.786 108.800 0.074 0.000 2.629 59 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.313 59 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.313 59 G C 0.116 174.980 174.900 -0.060 0.000 1.217 59 G CA 0.678 45.802 45.100 0.040 0.000 0.994 59 G HN 0.602 nan 8.290 nan 0.000 0.549 60 K N 0.169 120.459 120.400 -0.184 0.000 2.372 60 K HA 0.376 4.696 4.320 -0.001 0.000 0.200 60 K C -0.013 176.250 176.600 -0.561 0.000 1.022 60 K CA -0.226 55.828 56.287 -0.389 0.000 1.125 60 K CB 0.287 32.496 32.500 -0.485 0.000 0.855 60 K HN 0.234 nan 8.250 nan 0.000 0.524 61 F N 1.235 121.078 119.950 -0.179 0.000 2.385 61 F HA 0.287 4.813 4.527 -0.002 0.000 0.336 61 F C 0.469 176.240 175.800 -0.047 0.000 1.100 61 F CA -0.997 56.945 58.000 -0.096 0.000 1.116 61 F CB 0.725 39.728 39.000 0.005 0.000 1.166 61 F HN -0.233 nan 8.300 nan 0.000 0.511 62 L N 3.310 124.655 121.223 0.204 0.000 2.312 62 L HA 0.388 4.727 4.340 -0.001 0.000 0.281 62 L C -0.058 176.874 176.870 0.103 0.000 1.070 62 L CA -0.550 54.322 54.840 0.054 0.000 0.805 62 L CB 1.235 43.281 42.059 -0.023 0.000 1.174 62 L HN 0.542 nan 8.230 nan 0.000 0.434 63 K N 3.945 124.320 120.400 -0.041 0.000 2.464 63 K HA 0.373 4.693 4.320 -0.001 0.000 0.252 63 K C -1.253 175.302 176.600 -0.076 0.000 1.000 63 K CA -0.510 55.793 56.287 0.028 0.000 0.951 63 K CB 0.595 33.107 32.500 0.020 0.000 1.183 63 K HN 0.273 nan 8.250 nan 0.000 0.445 64 F N 4.982 124.916 119.950 -0.026 0.000 2.444 64 F HA 0.207 4.733 4.527 -0.001 0.000 0.360 64 F C 0.356 176.128 175.800 -0.047 0.000 1.106 64 F CA -0.580 57.377 58.000 -0.071 0.000 1.170 64 F CB 0.591 39.508 39.000 -0.138 0.000 1.113 64 F HN 0.208 nan 8.300 nan 0.000 0.521 65 L N 5.794 127.068 121.223 0.085 0.000 2.260 65 L HA 0.360 4.699 4.340 -0.001 0.000 0.289 65 L C 0.182 177.083 176.870 0.051 0.000 1.057 65 L CA -0.188 54.684 54.840 0.052 0.000 0.811 65 L CB 0.500 42.566 42.059 0.012 0.000 1.184 65 L HN 0.679 nan 8.230 nan 0.000 0.429 66 L N 1.629 122.878 121.223 0.044 0.000 2.719 66 L HA 0.401 4.741 4.340 -0.001 0.000 0.182 66 L C 0.814 177.695 176.870 0.018 0.000 1.940 66 L CA -0.799 54.058 54.840 0.028 0.000 2.839 66 L CB 0.169 42.236 42.059 0.013 0.000 2.949 66 L HN 0.497 nan 8.230 nan 0.000 0.669 67 D N -0.296 120.113 120.400 0.014 0.000 2.297 67 D HA -0.049 4.590 4.640 -0.001 0.000 0.233 67 D C 1.903 178.211 176.300 0.013 0.000 1.056 67 D CA 1.003 55.009 54.000 0.011 0.000 0.938 67 D CB 0.050 40.855 40.800 0.010 0.000 1.048 67 D HN 0.295 nan 8.370 nan 0.000 0.442 68 R N 0.415 120.923 120.500 0.013 0.000 2.127 68 R HA -0.022 4.317 4.340 -0.001 0.000 0.217 68 R C -0.226 176.091 176.300 0.028 0.000 1.074 68 R CA 0.838 56.949 56.100 0.018 0.000 0.991 68 R CB 0.356 30.665 30.300 0.015 0.000 0.895 68 R HN 0.049 nan 8.270 nan 0.000 0.450 69 D N -0.369 120.046 120.400 0.024 0.000 2.340 69 D HA 0.443 5.082 4.640 -0.001 0.000 0.243 69 D C -1.265 175.065 176.300 0.050 0.000 0.988 69 D CA -0.322 53.701 54.000 0.037 0.000 0.959 69 D CB 1.978 42.779 40.800 0.002 0.000 1.226 69 D HN 0.285 nan 8.370 nan 0.000 0.509 70 A N 0.890 123.760 122.820 0.083 0.000 2.342 70 A HA 0.563 4.882 4.320 -0.001 0.000 0.323 70 A C -1.102 176.556 177.584 0.123 0.000 1.125 70 A CA -0.632 51.469 52.037 0.105 0.000 0.785 70 A CB 0.937 20.006 19.000 0.114 0.000 1.221 70 A HN 0.393 nan 8.150 nan 0.000 0.463 71 L N 4.055 125.366 121.223 0.146 0.000 2.287 71 L HA 0.588 4.927 4.340 -0.001 0.000 0.287 71 L C -1.151 175.905 176.870 0.310 0.000 1.022 71 L CA -0.330 54.609 54.840 0.166 0.000 0.814 71 L CB 0.791 42.850 42.059 0.001 0.000 1.217 71 L HN 0.493 nan 8.230 nan 0.000 0.420 72 I N 4.343 125.102 120.570 0.315 0.000 2.312 72 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 72 I C 0.177 176.569 176.117 0.459 0.000 1.008 72 I CA -0.114 61.386 61.300 0.332 0.000 1.226 72 I CB 0.767 38.881 38.000 0.189 0.000 1.371 72 I HN 0.714 nan 8.210 nan 0.000 0.468 73 S N 6.649 122.664 115.700 0.525 0.000 2.519 73 S HA 0.463 4.932 4.470 -0.001 0.000 0.309 73 S C -1.002 173.916 174.600 0.529 0.000 1.100 73 S CA -0.432 58.083 58.200 0.526 0.000 1.059 73 S CB 1.042 64.612 63.200 0.616 0.000 1.008 73 S HN 0.615 nan 8.310 nan 0.000 0.478 74 H N 5.355 124.651 119.070 0.377 0.000 2.505 74 H HA 0.432 4.987 4.556 -0.001 0.000 0.338 74 H C 0.528 175.987 175.328 0.218 0.000 1.057 74 H CA -0.580 55.585 56.048 0.195 0.000 1.202 74 H CB 1.384 31.201 29.762 0.092 0.000 1.466 74 H HN 0.707 nan 8.280 nan 0.000 0.499 75 L N 3.805 125.272 121.223 0.407 0.000 2.418 75 L HA -0.001 4.339 4.340 -0.001 0.000 0.218 75 L C 1.602 178.722 176.870 0.416 0.000 1.125 75 L CA 0.014 55.112 54.840 0.429 0.000 0.835 75 L CB -0.149 42.094 42.059 0.306 0.000 0.953 75 L HN 0.542 nan 8.230 nan 0.000 0.454 76 R N -0.637 120.202 120.500 0.565 0.000 3.869 76 R HA -0.291 4.048 4.340 -0.001 0.000 0.424 76 R C 1.491 177.944 176.300 0.255 0.000 0.241 76 R CA 2.040 58.340 56.100 0.333 0.000 1.351 76 R CB -1.545 28.912 30.300 0.262 0.000 0.979 76 R HN 0.160 nan 8.270 nan 0.000 0.572 77 M N 1.032 120.776 119.600 0.240 0.000 2.394 77 M HA 0.046 4.525 4.480 -0.001 0.000 0.266 77 M C 0.996 177.336 176.300 0.068 0.000 1.098 77 M CA 1.557 56.946 55.300 0.148 0.000 1.149 77 M CB -0.322 32.375 32.600 0.161 0.000 1.369 77 M HN 0.345 nan 8.290 nan 0.000 0.450 78 E N -0.662 119.556 120.200 0.030 0.000 2.676 78 E HA 0.254 4.603 4.350 -0.001 0.000 0.225 78 E C 0.588 177.157 176.600 -0.052 0.000 0.944 78 E CA 0.015 56.391 56.400 -0.040 0.000 1.156 78 E CB 0.647 30.255 29.700 -0.153 0.000 1.117 78 E HN 0.284 nan 8.360 nan 0.000 0.523 79 G N 2.356 111.176 108.800 0.033 0.000 2.491 79 G HA2 0.331 4.291 3.960 -0.001 0.000 0.242 79 G HA3 0.331 4.291 3.960 -0.001 0.000 0.242 79 G C 0.226 175.104 174.900 -0.037 0.000 1.266 79 G CA -0.177 44.899 45.100 -0.040 0.000 0.844 79 G HN 0.071 nan 8.290 nan 0.000 0.571 80 R N 0.586 120.928 120.500 -0.264 0.000 2.663 80 R HA 0.410 4.750 4.340 -0.001 0.000 0.267 80 R C -1.997 174.204 176.300 -0.164 0.000 1.038 80 R CA -1.029 55.027 56.100 -0.074 0.000 0.886 80 R CB 1.127 31.398 30.300 -0.048 0.000 1.249 80 R HN 0.446 nan 8.270 nan 0.000 0.463 81 Y N 0.053 120.478 120.300 0.209 0.000 2.468 81 Y HA 0.789 5.339 4.550 -0.001 0.000 0.342 81 Y C 0.049 176.047 175.900 0.164 0.000 1.021 81 Y CA -0.457 57.795 58.100 0.252 0.000 1.079 81 Y CB 2.683 41.350 38.460 0.345 0.000 1.226 81 Y HN 0.934 nan 8.280 nan 0.000 0.460 82 A N 1.574 124.596 122.820 0.336 0.000 2.556 82 A HA 0.852 5.171 4.320 -0.001 0.000 0.294 82 A C -1.882 175.855 177.584 0.254 0.000 1.091 82 A CA -0.735 51.439 52.037 0.228 0.000 0.704 82 A CB 1.355 20.434 19.000 0.132 0.000 1.300 82 A HN 0.443 nan 8.150 nan 0.000 0.406 83 V N 0.571 120.606 119.914 0.203 0.000 2.495 83 V HA 0.829 4.948 4.120 -0.001 0.000 0.298 83 V C 0.358 176.546 176.094 0.156 0.000 1.031 83 V CA 0.411 62.839 62.300 0.214 0.000 0.871 83 V CB 0.998 32.944 31.823 0.204 0.000 0.988 83 V HN 1.676 nan 8.190 nan 0.000 0.432 84 A N 3.095 126.008 122.820 0.156 0.000 2.557 84 A HA 0.824 5.143 4.320 -0.001 0.000 0.292 84 A C -0.437 177.214 177.584 0.111 0.000 1.139 84 A CA -0.430 51.674 52.037 0.111 0.000 0.665 84 A CB 1.583 20.634 19.000 0.084 0.000 1.285 84 A HN 0.761 nan 8.150 nan 0.000 0.433 85 S N -0.316 115.433 115.700 0.082 0.000 2.565 85 S HA 0.442 4.911 4.470 -0.001 0.000 0.276 85 S C 1.299 175.939 174.600 0.067 0.000 1.326 85 S CA 0.229 58.474 58.200 0.075 0.000 1.045 85 S CB 0.957 64.190 63.200 0.055 0.000 0.918 85 S HN 1.934 nan 8.310 nan 0.000 0.505 86 A N 4.695 127.557 122.820 0.069 0.000 2.178 86 A HA 0.078 4.397 4.320 -0.001 0.000 0.218 86 A C 1.733 179.341 177.584 0.039 0.000 1.157 86 A CA 0.936 53.006 52.037 0.055 0.000 0.689 86 A CB -0.561 18.472 19.000 0.056 0.000 0.787 86 A HN 0.867 nan 8.150 nan 0.000 0.465 87 L N -0.742 120.502 121.223 0.036 0.000 2.446 87 L HA 0.077 4.417 4.340 -0.001 0.000 0.219 87 L C 0.295 177.174 176.870 0.016 0.000 1.116 87 L CA 0.097 54.952 54.840 0.025 0.000 0.844 87 L CB -0.172 41.901 42.059 0.025 0.000 0.970 87 L HN 0.227 nan 8.230 nan 0.000 0.457 88 E N 0.706 120.917 120.200 0.018 0.000 2.242 88 E HA 0.335 4.684 4.350 -0.001 0.000 0.275 88 E C -2.098 174.500 176.600 -0.004 0.000 1.002 88 E CA -2.134 54.270 56.400 0.007 0.000 0.841 88 E CB 0.688 30.395 29.700 0.013 0.000 1.109 88 E HN -0.095 nan 8.360 nan 0.000 0.394 89 P HA 0.076 nan 4.420 nan 0.000 0.269 89 P C -0.125 177.148 177.300 -0.045 0.000 1.209 89 P CA -0.036 63.041 63.100 -0.038 0.000 0.776 89 P CB 0.444 32.116 31.700 -0.046 0.000 0.876 90 L N 2.205 123.386 121.223 -0.070 0.000 2.461 90 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 90 L C 1.267 178.078 176.870 -0.099 0.000 1.197 90 L CA -0.228 54.563 54.840 -0.081 0.000 0.836 90 L CB 0.067 42.048 42.059 -0.129 0.000 1.105 90 L HN 0.354 nan 8.230 nan 0.000 0.477 91 E N 2.117 122.264 120.200 -0.088 0.000 2.374 91 E HA 0.231 4.580 4.350 -0.001 0.000 0.260 91 E C -2.138 174.366 176.600 -0.160 0.000 1.101 91 E CA -1.855 54.485 56.400 -0.099 0.000 0.907 91 E CB 0.036 29.695 29.700 -0.068 0.000 1.014 91 E HN 0.296 nan 8.360 nan 0.000 0.427 92 P HA -0.040 nan 4.420 nan 0.000 0.267 92 P C -0.501 176.606 177.300 -0.321 0.000 1.200 92 P CA 0.579 63.476 63.100 -0.339 0.000 0.772 92 P CB 0.250 31.742 31.700 -0.345 0.000 0.855 93 H N -1.979 116.925 119.070 -0.278 0.000 2.936 93 H HA -0.116 4.439 4.556 -0.001 0.000 0.276 93 H C -0.488 174.374 175.328 -0.777 0.000 1.216 93 H CA 0.788 56.549 56.048 -0.478 0.000 1.132 93 H CB -2.586 26.999 29.762 -0.294 0.000 1.303 93 H HN 0.334 nan 8.280 nan 0.000 0.370 94 T N 1.676 115.942 114.554 -0.480 0.000 2.728 94 T HA 0.204 4.553 4.350 -0.001 0.000 0.296 94 T C 1.132 175.732 174.700 -0.166 0.000 0.940 94 T CA -0.391 61.526 62.100 -0.307 0.000 1.013 94 T CB 0.851 69.643 68.868 -0.126 0.000 0.912 94 T HN 0.357 nan 8.240 nan 0.000 0.484 95 H N 1.325 120.544 119.070 0.249 0.000 2.729 95 H HA 0.353 4.908 4.556 -0.001 0.000 0.263 95 H C 0.299 175.820 175.328 0.323 0.000 0.961 95 H CA 0.233 56.508 56.048 0.378 0.000 1.217 95 H CB 0.804 30.768 29.762 0.336 0.000 1.447 95 H HN 0.283 nan 8.280 nan 0.000 0.496 96 V N 1.424 121.546 119.914 0.348 0.000 2.808 96 V HA 0.374 4.493 4.120 -0.001 0.000 0.308 96 V C -0.561 175.538 176.094 0.009 0.000 1.099 96 V CA -0.849 61.472 62.300 0.036 0.000 0.920 96 V CB 3.064 34.875 31.823 -0.021 0.000 1.014 96 V HN -0.168 nan 8.190 nan 0.000 0.425 97 V N 4.140 123.920 119.914 -0.223 0.000 2.638 97 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 97 V C -1.207 174.639 176.094 -0.414 0.000 1.052 97 V CA -0.508 61.718 62.300 -0.124 0.000 0.885 97 V CB 1.910 33.775 31.823 0.070 0.000 0.999 97 V HN 0.696 nan 8.190 nan 0.000 0.424 98 F N 2.739 122.615 119.950 -0.124 0.000 2.388 98 F HA 0.502 5.028 4.527 -0.001 0.000 0.358 98 F C 0.426 175.883 175.800 -0.571 0.000 1.122 98 F CA -0.532 57.268 58.000 -0.333 0.000 1.056 98 F CB 1.092 39.844 39.000 -0.412 0.000 1.155 98 F HN 0.341 nan 8.300 nan 0.000 0.461 99 C N 4.470 123.594 119.300 -0.293 0.000 2.307 99 C HA 0.572 5.031 4.460 -0.001 0.000 0.340 99 C C 0.003 174.827 174.990 -0.278 0.000 1.275 99 C CA -0.911 57.956 59.018 -0.252 0.000 1.811 99 C CB -0.752 26.938 27.740 -0.083 0.000 2.372 99 C HN 0.539 nan 8.230 nan 0.000 0.531 100 F N 1.089 121.094 119.950 0.093 0.000 2.403 100 F HA 0.379 4.905 4.527 -0.001 0.000 0.326 100 F C 1.913 177.743 175.800 0.051 0.000 1.081 100 F CA -0.794 57.248 58.000 0.068 0.000 1.041 100 F CB 0.729 39.767 39.000 0.064 0.000 1.234 100 F HN 0.665 nan 8.300 nan 0.000 0.503 101 T N -3.368 111.344 114.554 0.263 0.000 3.051 101 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 101 T C 0.817 175.588 174.700 0.119 0.000 1.127 101 T CA 1.137 63.323 62.100 0.143 0.000 1.107 101 T CB -0.531 68.400 68.868 0.104 0.000 0.898 101 T HN 0.600 nan 8.240 nan 0.000 0.517 102 D N 0.552 121.039 120.400 0.145 0.000 2.328 102 D HA 0.238 4.877 4.640 -0.001 0.000 0.221 102 D C 1.593 177.959 176.300 0.109 0.000 1.072 102 D CA 0.329 54.389 54.000 0.100 0.000 0.850 102 D CB -0.636 40.204 40.800 0.067 0.000 0.922 102 D HN 0.520 nan 8.370 nan 0.000 0.516 103 G N 0.241 109.120 108.800 0.132 0.000 2.176 103 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 103 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 103 G C 0.435 175.416 174.900 0.135 0.000 0.979 103 G CA 0.525 45.691 45.100 0.110 0.000 0.641 103 G HN 0.831 nan 8.290 nan 0.000 0.530 104 S N -0.632 115.190 115.700 0.203 0.000 2.693 104 S HA 0.790 5.260 4.470 -0.001 0.000 0.276 104 S C -0.295 174.495 174.600 0.316 0.000 1.192 104 S CA -0.208 58.141 58.200 0.249 0.000 0.994 104 S CB 2.375 65.732 63.200 0.262 0.000 1.012 104 S HN 0.455 nan 8.310 nan 0.000 0.550 105 E N -0.291 120.072 120.200 0.271 0.000 2.331 105 E HA 0.430 4.779 4.350 -0.001 0.000 0.275 105 E C -1.755 174.992 176.600 0.244 0.000 0.895 105 E CA -0.808 55.666 56.400 0.125 0.000 0.753 105 E CB 2.052 31.803 29.700 0.085 0.000 1.216 105 E HN 0.497 nan 8.360 nan 0.000 0.434 106 L N 2.731 124.063 121.223 0.182 0.000 2.257 106 L HA 0.409 4.749 4.340 -0.001 0.000 0.290 106 L C -0.982 176.147 176.870 0.432 0.000 1.044 106 L CA -0.103 54.969 54.840 0.387 0.000 0.810 106 L CB 0.364 42.663 42.059 0.400 0.000 1.193 106 L HN 0.386 nan 8.230 nan 0.000 0.425 107 R N 4.377 125.115 120.500 0.396 0.000 2.294 107 R HA 0.351 4.691 4.340 -0.001 0.000 0.319 107 R C -1.481 175.030 176.300 0.352 0.000 0.984 107 R CA -0.302 55.988 56.100 0.316 0.000 0.861 107 R CB 1.138 31.543 30.300 0.175 0.000 1.104 107 R HN 0.610 nan 8.270 nan 0.000 0.451 108 Y N 2.855 123.245 120.300 0.149 0.000 2.353 108 Y HA 0.428 4.977 4.550 -0.001 0.000 0.340 108 Y C -0.409 175.456 175.900 -0.058 0.000 0.972 108 Y CA -0.585 57.459 58.100 -0.092 0.000 1.157 108 Y CB 0.810 39.236 38.460 -0.056 0.000 1.157 108 Y HN 0.401 nan 8.280 nan 0.000 0.495 109 R N 4.016 124.098 120.500 -0.696 0.000 2.664 109 R HA 0.363 4.702 4.340 -0.001 0.000 0.286 109 R C -1.659 174.198 176.300 -0.737 0.000 0.967 109 R CA -0.928 54.837 56.100 -0.558 0.000 0.933 109 R CB 1.480 31.600 30.300 -0.299 0.000 1.146 109 R HN 0.636 nan 8.270 nan 0.000 0.468 110 D N 2.295 122.448 120.400 -0.411 0.000 2.312 110 D HA 0.033 4.672 4.640 -0.001 0.000 0.229 110 D C 0.485 176.711 176.300 -0.122 0.000 1.337 110 D CA -0.234 53.614 54.000 -0.253 0.000 0.964 110 D CB 1.458 42.177 40.800 -0.135 0.000 1.456 110 D HN 0.206 nan 8.370 nan 0.000 0.547 111 V N 4.038 123.780 119.914 -0.287 0.000 2.392 111 V HA -0.185 3.934 4.120 -0.001 0.000 0.249 111 V C 2.242 178.099 176.094 -0.395 0.000 1.059 111 V CA 1.675 63.676 62.300 -0.499 0.000 1.051 111 V CB -0.244 31.201 31.823 -0.631 0.000 0.658 111 V HN 0.480 nan 8.190 nan 0.000 0.455 112 R N -0.621 119.619 120.500 -0.434 0.000 2.297 112 R HA 0.123 4.462 4.340 -0.001 0.000 0.197 112 R C 0.907 176.888 176.300 -0.532 0.000 0.943 112 R CA 0.016 55.725 56.100 -0.652 0.000 1.038 112 R CB 0.013 29.616 30.300 -1.161 0.000 0.957 112 R HN 0.420 nan 8.270 nan 0.000 0.484 113 K N -1.158 119.078 120.400 -0.273 0.000 3.281 113 K HA -0.207 4.113 4.320 -0.001 0.000 0.295 113 K C 0.344 177.087 176.600 0.238 0.000 1.233 113 K CA 0.782 57.003 56.287 -0.111 0.000 0.866 113 K CB -1.784 30.439 32.500 -0.463 0.000 1.265 113 K HN 0.276 nan 8.250 nan 0.000 0.482 114 F N 0.704 120.696 119.950 0.070 0.000 2.456 114 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 114 F C 2.011 177.886 175.800 0.125 0.000 1.104 114 F CA -0.199 57.849 58.000 0.081 0.000 1.435 114 F CB 0.194 39.222 39.000 0.048 0.000 1.078 114 F HN 0.210 nan 8.300 nan 0.000 0.546 115 G N 0.880 109.919 108.800 0.399 0.000 2.614 115 G HA2 0.306 4.265 3.960 -0.001 0.000 0.239 115 G HA3 0.306 4.265 3.960 -0.001 0.000 0.239 115 G C -0.268 174.779 174.900 0.246 0.000 1.240 115 G CA -0.049 45.273 45.100 0.370 0.000 0.842 115 G HN 0.138 nan 8.290 nan 0.000 0.584 116 T N -1.682 113.010 114.554 0.230 0.000 2.906 116 T HA 0.730 5.080 4.350 -0.001 0.000 0.295 116 T C -0.372 174.448 174.700 0.200 0.000 1.061 116 T CA -0.913 61.299 62.100 0.187 0.000 1.000 116 T CB 1.906 70.946 68.868 0.287 0.000 1.103 116 T HN 0.417 nan 8.240 nan 0.000 0.486 117 M N 2.082 121.727 119.600 0.074 0.000 2.326 117 M HA 0.432 4.911 4.480 -0.001 0.000 0.292 117 M C -1.597 174.766 176.300 0.106 0.000 1.081 117 M CA -0.569 54.840 55.300 0.183 0.000 0.919 117 M CB 2.258 34.939 32.600 0.135 0.000 1.634 117 M HN 0.795 nan 8.290 nan 0.000 0.451 118 H N 0.761 119.975 119.070 0.241 0.000 2.589 118 H HA 0.673 5.228 4.556 -0.001 0.000 0.351 118 H C -1.169 174.203 175.328 0.074 0.000 1.074 118 H CA -0.594 55.531 56.048 0.128 0.000 1.203 118 H CB 2.024 31.835 29.762 0.081 0.000 1.558 118 H HN 0.338 nan 8.280 nan 0.000 0.522 119 V N 4.308 124.261 119.914 0.066 0.000 2.448 119 V HA 0.390 4.510 4.120 -0.001 0.000 0.295 119 V C -1.037 174.936 176.094 -0.202 0.000 1.025 119 V CA -0.667 61.611 62.300 -0.036 0.000 0.859 119 V CB 0.538 32.284 31.823 -0.127 0.000 0.988 119 V HN 0.667 nan 8.190 nan 0.000 0.431 120 Y N 1.472 121.865 120.300 0.155 0.000 2.605 120 Y HA 0.733 5.282 4.550 -0.001 0.000 0.343 120 Y C 0.558 176.493 175.900 0.059 0.000 1.036 120 Y CA -0.943 57.224 58.100 0.111 0.000 1.065 120 Y CB 1.629 40.109 38.460 0.034 0.000 1.288 120 Y HN 0.726 nan 8.280 nan 0.000 0.481 121 A N 1.662 124.619 122.820 0.228 0.000 2.561 121 A HA 0.053 4.372 4.320 -0.001 0.000 0.234 121 A C 1.197 178.845 177.584 0.106 0.000 1.055 121 A CA -0.007 52.104 52.037 0.124 0.000 0.756 121 A CB 0.147 19.202 19.000 0.092 0.000 0.986 121 A HN 0.987 nan 8.150 nan 0.000 0.505 122 K N 0.870 121.311 120.400 0.068 0.000 2.059 122 K HA -0.201 4.118 4.320 -0.001 0.000 0.212 122 K C 1.787 178.399 176.600 0.021 0.000 1.050 122 K CA 1.888 58.203 56.287 0.047 0.000 0.927 122 K CB -0.051 32.467 32.500 0.030 0.000 0.714 122 K HN 0.924 nan 8.250 nan 0.000 0.447 123 E N 0.692 120.899 120.200 0.012 0.000 2.418 123 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 123 E C 1.132 177.711 176.600 -0.035 0.000 1.026 123 E CA 1.053 57.447 56.400 -0.010 0.000 0.862 123 E CB 0.119 29.816 29.700 -0.005 0.000 0.799 123 E HN 0.302 nan 8.360 nan 0.000 0.518 124 E N 0.526 120.704 120.200 -0.037 0.000 2.307 124 E HA 0.171 4.520 4.350 -0.001 0.000 0.195 124 E C 1.927 178.380 176.600 -0.245 0.000 0.975 124 E CA 0.749 57.079 56.400 -0.117 0.000 0.878 124 E CB 0.262 29.916 29.700 -0.076 0.000 0.845 124 E HN 0.337 nan 8.360 nan 0.000 0.488 125 A N 1.835 124.566 122.820 -0.148 0.000 1.908 125 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 125 A C 1.682 179.121 177.584 -0.242 0.000 1.181 125 A CA 1.767 53.695 52.037 -0.181 0.000 0.627 125 A CB -0.312 18.708 19.000 0.034 0.000 0.818 125 A HN 0.043 nan 8.150 nan 0.000 0.445 126 D N -0.796 119.505 120.400 -0.165 0.000 2.312 126 D HA -0.081 4.558 4.640 -0.001 0.000 0.211 126 D C 1.863 178.061 176.300 -0.170 0.000 0.964 126 D CA 1.231 55.142 54.000 -0.149 0.000 0.877 126 D CB -0.179 40.565 40.800 -0.093 0.000 0.924 126 D HN 0.795 nan 8.370 nan 0.000 0.515 127 R N -0.242 120.137 120.500 -0.203 0.000 2.393 127 R HA 0.195 4.535 4.340 -0.001 0.000 0.244 127 R C 0.415 176.567 176.300 -0.246 0.000 0.920 127 R CA -0.290 55.699 56.100 -0.185 0.000 1.076 127 R CB 0.564 30.780 30.300 -0.139 0.000 1.119 127 R HN -0.186 nan 8.270 nan 0.000 0.524 128 R N 1.137 121.409 120.500 -0.380 0.000 2.892 128 R HA 0.486 4.825 4.340 -0.001 0.000 0.265 128 R C -2.776 173.312 176.300 -0.353 0.000 1.025 128 R CA -2.789 53.035 56.100 -0.460 0.000 0.982 128 R CB 1.074 30.776 30.300 -0.997 0.000 1.185 128 R HN -0.041 nan 8.270 nan 0.000 0.484 129 P HA 0.085 nan 4.420 nan 0.000 0.269 129 P C -1.858 175.253 177.300 -0.315 0.000 1.209 129 P CA -0.861 62.128 63.100 -0.184 0.000 0.776 129 P CB 0.436 32.105 31.700 -0.052 0.000 0.876 130 P HA 0.128 nan 4.420 nan 0.000 0.261 130 P C 0.995 178.066 177.300 -0.381 0.000 1.268 130 P CA 0.511 63.408 63.100 -0.338 0.000 0.833 130 P CB 0.333 31.879 31.700 -0.257 0.000 1.231 131 L N -0.520 120.431 121.223 -0.453 0.000 2.240 131 L HA 0.024 4.363 4.340 -0.001 0.000 0.211 131 L C 2.614 179.375 176.870 -0.182 0.000 1.106 131 L CA 0.995 55.618 54.840 -0.361 0.000 0.793 131 L CB -0.939 40.923 42.059 -0.328 0.000 0.927 131 L HN -0.064 nan 8.230 nan 0.000 0.446 132 A N 0.894 123.611 122.820 -0.172 0.000 1.908 132 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 132 A C 2.264 179.810 177.584 -0.063 0.000 1.181 132 A CA 2.117 54.083 52.037 -0.118 0.000 0.627 132 A CB -0.534 18.390 19.000 -0.127 0.000 0.818 132 A HN 0.491 nan 8.150 nan 0.000 0.445 133 E N -0.612 119.563 120.200 -0.041 0.000 2.481 133 E HA 0.240 4.590 4.350 -0.001 0.000 0.195 133 E C 0.605 177.218 176.600 0.022 0.000 1.047 133 E CA -0.028 56.371 56.400 -0.003 0.000 0.867 133 E CB -1.036 28.672 29.700 0.013 0.000 0.858 133 E HN 0.592 nan 8.360 nan 0.000 0.513 134 L N 1.682 122.920 121.223 0.025 0.000 2.490 134 L HA 0.367 4.706 4.340 -0.001 0.000 0.274 134 L C 1.336 178.232 176.870 0.043 0.000 1.201 134 L CA 0.219 55.095 54.840 0.061 0.000 0.869 134 L CB 0.443 42.550 42.059 0.080 0.000 1.123 134 L HN 0.427 nan 8.230 nan 0.000 0.484 135 G N 4.192 113.021 108.800 0.048 0.000 2.588 135 G HA2 0.325 4.284 3.960 -0.001 0.000 0.278 135 G HA3 0.325 4.284 3.960 -0.001 0.000 0.278 135 G C -2.491 172.428 174.900 0.031 0.000 1.307 135 G CA -0.835 44.287 45.100 0.037 0.000 1.016 135 G HN 0.440 nan 8.290 nan 0.000 0.503 136 P HA 0.164 nan 4.420 nan 0.000 0.274 136 P C -0.424 176.884 177.300 0.014 0.000 1.231 136 P CA -0.391 62.744 63.100 0.058 0.000 0.790 136 P CB 0.903 32.688 31.700 0.142 0.000 0.951 137 E N 3.166 123.387 120.200 0.035 0.000 2.417 137 E HA 0.015 4.364 4.350 -0.001 0.000 0.261 137 E C -1.310 175.316 176.600 0.044 0.000 1.000 137 E CA -1.439 54.972 56.400 0.017 0.000 0.919 137 E CB 0.156 29.870 29.700 0.023 0.000 0.955 137 E HN 0.356 nan 8.360 nan 0.000 0.455 138 P HA -0.092 nan 4.420 nan 0.000 0.223 138 P C 1.001 178.427 177.300 0.211 0.000 1.151 138 P CA 0.871 63.998 63.100 0.046 0.000 0.787 138 P CB 0.342 32.082 31.700 0.068 0.000 0.788 139 L N -0.423 120.856 121.223 0.094 0.000 2.612 139 L HA 0.107 4.446 4.340 -0.001 0.000 0.230 139 L C 1.336 178.260 176.870 0.090 0.000 1.140 139 L CA -0.055 54.829 54.840 0.073 0.000 0.896 139 L CB -0.393 41.667 42.059 0.002 0.000 1.065 139 L HN 0.026 nan 8.230 nan 0.000 0.447 140 S N -1.740 114.036 115.700 0.126 0.000 2.690 140 S HA 0.443 4.912 4.470 -0.001 0.000 0.291 140 S C -1.896 172.788 174.600 0.140 0.000 1.138 140 S CA -1.287 56.977 58.200 0.107 0.000 1.013 140 S CB 1.617 64.869 63.200 0.087 0.000 1.053 140 S HN -0.190 nan 8.310 nan 0.000 0.539 141 P HA 0.064 nan 4.420 nan 0.000 0.222 141 P C 1.257 178.608 177.300 0.085 0.000 1.147 141 P CA 1.269 64.415 63.100 0.076 0.000 0.790 141 P CB -0.219 31.506 31.700 0.042 0.000 0.780 142 A N -1.446 121.439 122.820 0.110 0.000 2.121 142 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 142 A C 0.873 178.580 177.584 0.205 0.000 1.154 142 A CA 0.413 52.521 52.037 0.118 0.000 0.679 142 A CB -1.244 17.818 19.000 0.102 0.000 0.795 142 A HN 0.264 nan 8.150 nan 0.000 0.458 143 F N 1.534 121.531 119.950 0.078 0.000 2.361 143 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 143 F C 0.307 176.217 175.800 0.183 0.000 1.120 143 F CA -0.281 57.793 58.000 0.123 0.000 1.102 143 F CB 0.943 40.028 39.000 0.142 0.000 1.183 143 F HN 0.128 nan 8.300 nan 0.000 0.476 144 S N 4.835 120.270 115.700 -0.443 0.000 2.661 144 S HA 0.560 5.029 4.470 -0.001 0.000 0.285 144 S C -2.510 171.570 174.600 -0.867 0.000 1.138 144 S CA -1.530 56.265 58.200 -0.675 0.000 0.855 144 S CB 2.034 65.034 63.200 -0.333 0.000 1.136 144 S HN 0.313 nan 8.310 nan 0.000 0.484 145 P HA -0.051 nan 4.420 nan 0.000 0.216 145 P C 1.585 178.710 177.300 -0.292 0.000 1.150 145 P CA 2.161 64.951 63.100 -0.516 0.000 0.843 145 P CB -0.222 31.245 31.700 -0.388 0.000 0.787 146 A N -0.686 121.984 122.820 -0.250 0.000 1.902 146 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 146 A C 2.353 179.875 177.584 -0.104 0.000 1.181 146 A CA 1.875 53.826 52.037 -0.144 0.000 0.623 146 A CB -1.709 17.220 19.000 -0.117 0.000 0.818 146 A HN 0.039 nan 8.150 nan 0.000 0.443 147 V N -0.422 119.422 119.914 -0.117 0.000 2.343 147 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 147 V C 2.485 178.589 176.094 0.016 0.000 1.051 147 V CA 1.947 64.232 62.300 -0.025 0.000 1.036 147 V CB -0.710 31.133 31.823 0.034 0.000 0.654 147 V HN 0.574 nan 8.190 nan 0.000 0.451 148 L N 0.769 121.967 121.223 -0.042 0.000 2.027 148 L HA -0.042 4.297 4.340 -0.001 0.000 0.206 148 L C 2.487 179.362 176.870 0.009 0.000 1.074 148 L CA 2.331 57.194 54.840 0.039 0.000 0.745 148 L CB -1.054 41.002 42.059 -0.005 0.000 0.898 148 L HN 0.229 nan 8.230 nan 0.000 0.433 149 A N -0.964 121.833 122.820 -0.037 0.000 1.908 149 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 149 A C 2.306 179.883 177.584 -0.013 0.000 1.181 149 A CA 1.797 53.817 52.037 -0.029 0.000 0.627 149 A CB -0.748 18.223 19.000 -0.049 0.000 0.818 149 A HN 0.561 nan 8.150 nan 0.000 0.445 150 E N -0.196 119.997 120.200 -0.011 0.000 2.118 150 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 150 E C 2.078 178.684 176.600 0.011 0.000 0.992 150 E CA 1.003 57.403 56.400 -0.001 0.000 0.804 150 E CB -0.150 29.550 29.700 0.000 0.000 0.741 150 E HN 0.409 nan 8.360 nan 0.000 0.458 151 R N -0.296 120.218 120.500 0.024 0.000 2.100 151 R HA 0.098 4.438 4.340 -0.001 0.000 0.220 151 R C 2.202 178.515 176.300 0.022 0.000 1.091 151 R CA 0.906 57.024 56.100 0.029 0.000 0.986 151 R CB -0.682 29.646 30.300 0.047 0.000 0.888 151 R HN 0.163 nan 8.270 nan 0.000 0.444 152 A N 1.155 123.987 122.820 0.019 0.000 1.930 152 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 152 A C 2.217 179.804 177.584 0.006 0.000 1.175 152 A CA 1.743 53.788 52.037 0.013 0.000 0.627 152 A CB -0.556 18.450 19.000 0.010 0.000 0.815 152 A HN 0.191 nan 8.150 nan 0.000 0.443 153 V N -3.217 116.699 119.914 0.002 0.000 2.871 153 V HA -0.050 4.069 4.120 -0.001 0.000 0.256 153 V C 1.734 177.829 176.094 0.001 0.000 1.082 153 V CA 1.961 64.260 62.300 -0.001 0.000 1.105 153 V CB -0.789 31.031 31.823 -0.005 0.000 0.713 153 V HN 0.276 nan 8.190 nan 0.000 0.473 154 K N -0.404 119.998 120.400 0.004 0.000 2.426 154 K HA 0.255 4.574 4.320 -0.001 0.000 0.193 154 K C 0.874 177.477 176.600 0.005 0.000 1.028 154 K CA 0.830 57.119 56.287 0.005 0.000 1.047 154 K CB 0.032 32.536 32.500 0.007 0.000 0.821 154 K HN 0.775 nan 8.250 nan 0.000 0.513 155 T N -0.991 113.566 114.554 0.006 0.000 2.912 155 T HA 0.476 4.825 4.350 -0.001 0.000 0.299 155 T C 0.486 175.188 174.700 0.004 0.000 1.052 155 T CA -0.073 62.031 62.100 0.006 0.000 0.996 155 T CB 1.825 70.699 68.868 0.009 0.000 1.070 155 T HN 0.038 nan 8.240 nan 0.000 0.465 156 K N 2.898 123.299 120.400 0.003 0.000 2.374 156 K HA 0.240 4.559 4.320 -0.001 0.000 0.196 156 K C 0.968 177.569 176.600 0.001 0.000 1.023 156 K CA 0.321 56.609 56.287 0.001 0.000 1.103 156 K CB -0.332 32.168 32.500 -0.001 0.000 0.848 156 K HN 0.798 nan 8.250 nan 0.000 0.528 157 R N 1.183 121.686 120.500 0.004 0.000 2.811 157 R HA 0.082 4.421 4.340 -0.001 0.000 0.265 157 R C 0.245 176.547 176.300 0.004 0.000 1.026 157 R CA 0.435 56.538 56.100 0.005 0.000 1.142 157 R CB -0.074 30.231 30.300 0.009 0.000 1.027 157 R HN 0.251 nan 8.270 nan 0.000 0.465 158 S N 1.040 116.741 115.700 0.003 0.000 2.568 158 S HA -0.061 4.408 4.470 -0.001 0.000 0.282 158 S C 1.218 175.822 174.600 0.007 0.000 1.338 158 S CA -0.346 57.854 58.200 -0.000 0.000 1.045 158 S CB 1.563 64.761 63.200 -0.003 0.000 0.873 158 S HN 0.609 nan 8.310 nan 0.000 0.516 159 V N 2.884 122.801 119.914 0.005 0.000 2.392 159 V HA -0.178 3.941 4.120 -0.001 0.000 0.249 159 V C 2.568 178.674 176.094 0.020 0.000 1.059 159 V CA 2.552 64.859 62.300 0.011 0.000 1.051 159 V CB -0.990 30.838 31.823 0.009 0.000 0.658 159 V HN 1.085 nan 8.190 nan 0.000 0.455 160 K N 0.082 120.498 120.400 0.026 0.000 2.032 160 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 160 K C 2.161 178.787 176.600 0.043 0.000 1.048 160 K CA 1.858 58.173 56.287 0.046 0.000 0.927 160 K CB -0.590 31.943 32.500 0.055 0.000 0.712 160 K HN 0.530 nan 8.250 nan 0.000 0.441 161 A N 1.145 123.984 122.820 0.033 0.000 1.940 161 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 161 A C 2.101 179.703 177.584 0.030 0.000 1.176 161 A CA 1.583 53.639 52.037 0.032 0.000 0.631 161 A CB -0.702 18.312 19.000 0.023 0.000 0.814 161 A HN 0.430 nan 8.150 nan 0.000 0.446 162 L N -0.173 121.064 121.223 0.023 0.000 1.989 162 L HA -0.138 4.202 4.340 -0.001 0.000 0.211 162 L C 2.283 179.161 176.870 0.013 0.000 1.071 162 L CA 1.859 56.711 54.840 0.020 0.000 0.749 162 L CB -0.342 41.728 42.059 0.019 0.000 0.890 162 L HN 0.422 nan 8.230 nan 0.000 0.431 163 L N -1.239 119.985 121.223 0.002 0.000 2.217 163 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 163 L C 2.282 179.163 176.870 0.019 0.000 1.107 163 L CA 0.691 55.507 54.840 -0.040 0.000 0.783 163 L CB -0.489 41.519 42.059 -0.084 0.000 0.919 163 L HN 0.308 nan 8.230 nan 0.000 0.442 164 L N -0.674 120.582 121.223 0.054 0.000 2.478 164 L HA -0.020 4.319 4.340 -0.001 0.000 0.223 164 L C 0.714 177.624 176.870 0.066 0.000 1.140 164 L CA 0.086 54.974 54.840 0.080 0.000 0.842 164 L CB -0.249 41.855 42.059 0.076 0.000 0.953 164 L HN 0.160 nan 8.230 nan 0.000 0.452 165 D N 0.038 120.467 120.400 0.048 0.000 2.336 165 D HA 0.009 4.648 4.640 -0.001 0.000 0.249 165 D C 1.270 177.599 176.300 0.049 0.000 1.213 165 D CA -0.304 53.723 54.000 0.045 0.000 0.870 165 D CB 1.265 42.086 40.800 0.035 0.000 1.076 165 D HN 0.267 nan 8.370 nan 0.000 0.483 166 C N 1.747 121.087 119.300 0.065 0.000 2.422 166 C HA -0.090 4.369 4.460 -0.001 0.000 0.286 166 C C 2.252 177.280 174.990 0.065 0.000 1.412 166 C CA 0.889 59.954 59.018 0.078 0.000 1.786 166 C CB -1.755 26.055 27.740 0.117 0.000 1.835 166 C HN 0.712 nan 8.230 nan 0.000 0.533 167 T N -1.138 113.449 114.554 0.055 0.000 3.023 167 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 167 T C 1.546 176.270 174.700 0.040 0.000 1.093 167 T CA 1.352 63.479 62.100 0.046 0.000 1.129 167 T CB -0.500 68.392 68.868 0.040 0.000 0.899 167 T HN 0.414 nan 8.240 nan 0.000 0.491 168 V N 0.592 120.526 119.914 0.034 0.000 2.302 168 V HA 0.245 4.364 4.120 -0.001 0.000 0.243 168 V C 1.196 177.299 176.094 0.015 0.000 1.036 168 V CA 1.040 63.364 62.300 0.039 0.000 1.020 168 V CB 0.118 31.960 31.823 0.033 0.000 0.657 168 V HN 0.524 nan 8.190 nan 0.000 0.453 169 V N -1.239 118.637 119.914 -0.062 0.000 2.969 169 V HA 0.805 4.924 4.120 -0.001 0.000 0.304 169 V C -0.871 175.172 176.094 -0.085 0.000 1.192 169 V CA -0.408 61.765 62.300 -0.212 0.000 0.962 169 V CB 1.774 33.203 31.823 -0.657 0.000 1.045 169 V HN 0.335 nan 8.190 nan 0.000 0.428 170 A N 3.732 126.515 122.820 -0.062 0.000 2.340 170 A HA 0.742 5.061 4.320 -0.001 0.000 0.268 170 A C 1.322 178.932 177.584 0.043 0.000 1.100 170 A CA 0.483 52.531 52.037 0.018 0.000 0.803 170 A CB 0.733 19.749 19.000 0.026 0.000 1.043 170 A HN 2.678 nan 8.150 nan 0.000 0.488 171 G N -0.319 108.498 108.800 0.028 0.000 2.194 171 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.236 171 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.236 171 G C -0.089 174.722 174.900 -0.147 0.000 0.987 171 G CA 0.185 45.234 45.100 -0.086 0.000 0.635 171 G HN 0.621 nan 8.290 nan 0.000 0.520 172 F N 1.572 121.491 119.950 -0.052 0.000 2.408 172 F HA 0.647 5.173 4.527 -0.001 0.000 0.344 172 F C 1.091 176.911 175.800 0.034 0.000 1.112 172 F CA 0.542 58.548 58.000 0.010 0.000 1.096 172 F CB 1.806 40.803 39.000 -0.005 0.000 1.129 172 F HN 0.254 nan 8.300 nan 0.000 0.486 173 G N 1.766 110.673 108.800 0.177 0.000 3.251 173 G HA2 0.111 4.070 3.960 -0.001 0.000 0.248 173 G HA3 0.111 4.070 3.960 -0.001 0.000 0.248 173 G C 0.309 175.251 174.900 0.070 0.000 1.320 173 G CA -0.556 44.601 45.100 0.095 0.000 0.982 173 G HN 0.451 nan 8.290 nan 0.000 0.575 174 N N -0.835 117.875 118.700 0.015 0.000 2.166 174 N HA -0.067 4.672 4.740 -0.001 0.000 0.186 174 N C 2.221 177.715 175.510 -0.026 0.000 1.019 174 N CA 1.141 54.231 53.050 0.067 0.000 0.856 174 N CB -0.172 38.402 38.487 0.146 0.000 0.993 174 N HN 0.475 nan 8.380 nan 0.000 0.426 175 I N -1.028 119.292 120.570 -0.417 0.000 2.163 175 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 175 I C 1.332 177.231 176.117 -0.363 0.000 1.081 175 I CA 1.162 62.019 61.300 -0.739 0.000 1.353 175 I CB -0.460 36.766 38.000 -1.290 0.000 1.054 175 I HN 0.166 nan 8.210 nan 0.000 0.407 176 Y N -0.047 120.254 120.300 0.002 0.000 2.457 176 Y HA -0.074 4.476 4.550 -0.001 0.000 0.292 176 Y C 2.480 178.580 175.900 0.333 0.000 1.125 176 Y CA 0.221 58.391 58.100 0.117 0.000 1.254 176 Y CB -0.342 38.042 38.460 -0.126 0.000 1.012 176 Y HN -0.090 nan 8.280 nan 0.000 0.555 177 V N 0.093 120.247 119.914 0.399 0.000 2.270 177 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 177 V C 1.664 177.922 176.094 0.273 0.000 1.043 177 V CA 2.084 64.574 62.300 0.316 0.000 1.014 177 V CB -0.461 31.498 31.823 0.227 0.000 0.645 177 V HN 0.321 nan 8.190 nan 0.000 0.447 178 D N -0.340 120.224 120.400 0.274 0.000 2.117 178 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 178 D C 2.303 178.810 176.300 0.344 0.000 0.987 178 D CA 1.015 55.203 54.000 0.315 0.000 0.829 178 D CB -0.183 40.850 40.800 0.388 0.000 0.961 178 D HN 0.387 nan 8.370 nan 0.000 0.460 179 E N 0.336 120.744 120.200 0.346 0.000 2.047 179 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 179 E C 2.239 179.100 176.600 0.435 0.000 0.987 179 E CA 0.583 57.236 56.400 0.422 0.000 0.799 179 E CB -0.309 29.669 29.700 0.463 0.000 0.752 179 E HN 0.132 nan 8.360 nan 0.000 0.449 180 S N 1.142 117.072 115.700 0.384 0.000 2.368 180 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 180 S C 2.178 176.909 174.600 0.218 0.000 1.030 180 S CA 0.747 59.127 58.200 0.300 0.000 0.999 180 S CB -0.204 63.160 63.200 0.273 0.000 0.844 180 S HN 0.162 nan 8.310 nan 0.000 0.459 181 L N -0.040 121.315 121.223 0.220 0.000 2.056 181 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 181 L C 2.214 179.184 176.870 0.168 0.000 1.078 181 L CA 1.209 56.146 54.840 0.162 0.000 0.749 181 L CB -0.492 41.661 42.059 0.157 0.000 0.901 181 L HN 0.280 nan 8.230 nan 0.000 0.433 182 F N 1.098 121.123 119.950 0.125 0.000 2.069 182 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 182 F C 2.661 178.462 175.800 0.001 0.000 1.113 182 F CA 1.583 59.633 58.000 0.083 0.000 1.214 182 F CB -0.179 38.889 39.000 0.113 0.000 0.978 182 F HN -0.156 nan 8.300 nan 0.000 0.474 183 R N 0.096 120.636 120.500 0.066 0.000 2.152 183 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 183 R C 2.188 178.405 176.300 -0.138 0.000 1.117 183 R CA 1.071 57.120 56.100 -0.086 0.000 0.981 183 R CB -0.645 29.745 30.300 0.150 0.000 0.870 183 R HN 0.404 nan 8.270 nan 0.000 0.451 184 A N 0.002 122.783 122.820 -0.065 0.000 2.218 184 A HA 0.228 4.547 4.320 -0.001 0.000 0.209 184 A C 1.321 178.845 177.584 -0.100 0.000 1.168 184 A CA 0.616 52.620 52.037 -0.055 0.000 0.804 184 A CB 0.020 19.021 19.000 0.002 0.000 0.834 184 A HN 0.398 nan 8.150 nan 0.000 0.482 185 G N -0.595 108.099 108.800 -0.177 0.000 2.225 185 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.264 185 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.264 185 G C -0.125 174.729 174.900 -0.078 0.000 1.060 185 G CA 0.445 45.439 45.100 -0.176 0.000 0.833 185 G HN 0.507 nan 8.290 nan 0.000 0.498 186 I N 0.181 120.730 120.570 -0.034 0.000 2.436 186 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 186 I C 0.796 176.922 176.117 0.016 0.000 1.010 186 I CA -1.106 60.189 61.300 -0.007 0.000 1.098 186 I CB 1.656 39.657 38.000 0.001 0.000 1.266 186 I HN -0.046 nan 8.210 nan 0.000 0.434 187 L N 8.101 129.319 121.223 -0.008 0.000 2.453 187 L HA 0.137 4.476 4.340 -0.001 0.000 0.272 187 L C -1.103 175.737 176.870 -0.051 0.000 1.182 187 L CA -1.031 53.780 54.840 -0.048 0.000 0.858 187 L CB 0.501 42.496 42.059 -0.107 0.000 1.120 187 L HN 0.436 nan 8.230 nan 0.000 0.474 188 P HA -0.072 nan 4.420 nan 0.000 0.223 188 P C 1.106 178.379 177.300 -0.046 0.000 1.151 188 P CA 0.876 63.965 63.100 -0.019 0.000 0.787 188 P CB 0.248 31.962 31.700 0.023 0.000 0.788 189 G N -0.174 108.566 108.800 -0.101 0.000 2.985 189 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.209 189 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.209 189 G C 0.837 175.704 174.900 -0.055 0.000 1.165 189 G CA -0.265 44.787 45.100 -0.080 0.000 0.776 189 G HN 0.135 nan 8.290 nan 0.000 0.541 190 R N 1.031 121.501 120.500 -0.049 0.000 2.538 190 R HA 0.100 4.439 4.340 -0.001 0.000 0.282 190 R C -2.551 173.737 176.300 -0.019 0.000 1.009 190 R CA -1.264 54.817 56.100 -0.032 0.000 1.063 190 R CB 0.123 30.407 30.300 -0.025 0.000 0.945 190 R HN 0.068 nan 8.270 nan 0.000 0.414 191 P HA -0.013 nan 4.420 nan 0.000 0.268 191 P C 0.206 177.502 177.300 -0.006 0.000 1.204 191 P CA 0.255 63.349 63.100 -0.009 0.000 0.768 191 P CB 0.675 32.370 31.700 -0.009 0.000 0.842 192 A N 4.522 127.342 122.820 -0.001 0.000 1.917 192 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 192 A C 2.074 179.658 177.584 -0.000 0.000 1.182 192 A CA 2.201 54.239 52.037 0.002 0.000 0.633 192 A CB -1.607 17.398 19.000 0.008 0.000 0.819 192 A HN 0.547 nan 8.150 nan 0.000 0.448 193 A N 0.050 122.870 122.820 -0.001 0.000 2.172 193 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 193 A C 2.283 179.863 177.584 -0.006 0.000 1.154 193 A CA 1.846 53.881 52.037 -0.003 0.000 0.701 193 A CB -0.735 18.263 19.000 -0.003 0.000 0.789 193 A HN 1.024 nan 8.150 nan 0.000 0.465 194 S N -0.646 115.050 115.700 -0.007 0.000 2.527 194 S HA 0.213 4.683 4.470 -0.001 0.000 0.222 194 S C 0.595 175.189 174.600 -0.010 0.000 0.985 194 S CA -0.284 57.911 58.200 -0.009 0.000 0.921 194 S CB -0.510 62.684 63.200 -0.010 0.000 0.772 194 S HN 0.378 nan 8.310 nan 0.000 0.529 195 L N 3.640 124.858 121.223 -0.008 0.000 2.410 195 L HA 0.268 4.607 4.340 -0.001 0.000 0.273 195 L C 0.962 177.825 176.870 -0.012 0.000 1.152 195 L CA -0.479 54.355 54.840 -0.009 0.000 0.855 195 L CB 0.659 42.714 42.059 -0.006 0.000 1.129 195 L HN 0.400 nan 8.230 nan 0.000 0.463 196 S N 1.632 117.324 115.700 -0.013 0.000 2.608 196 S HA 0.119 4.588 4.470 -0.001 0.000 0.261 196 S C 1.174 175.763 174.600 -0.019 0.000 1.314 196 S CA -0.518 57.672 58.200 -0.016 0.000 0.992 196 S CB 1.480 64.671 63.200 -0.016 0.000 0.935 196 S HN 0.598 nan 8.310 nan 0.000 0.564 197 S N 0.606 116.293 115.700 -0.022 0.000 2.359 197 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 197 S C 2.112 176.695 174.600 -0.028 0.000 1.035 197 S CA 1.433 59.616 58.200 -0.029 0.000 1.018 197 S CB -0.581 62.601 63.200 -0.030 0.000 0.876 197 S HN 0.717 nan 8.310 nan 0.000 0.448 198 K N 1.157 121.543 120.400 -0.023 0.000 2.063 198 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 198 K C 1.938 178.528 176.600 -0.017 0.000 1.048 198 K CA 1.688 57.963 56.287 -0.020 0.000 0.928 198 K CB -0.643 31.846 32.500 -0.018 0.000 0.713 198 K HN 0.630 nan 8.250 nan 0.000 0.442 199 E N -0.264 119.926 120.200 -0.016 0.000 2.072 199 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 199 E C 2.135 178.731 176.600 -0.006 0.000 0.985 199 E CA 1.416 57.809 56.400 -0.012 0.000 0.801 199 E CB -0.143 29.549 29.700 -0.013 0.000 0.750 199 E HN 0.324 nan 8.360 nan 0.000 0.452 200 I N 1.188 121.751 120.570 -0.012 0.000 2.226 200 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 200 I C 2.491 178.603 176.117 -0.008 0.000 1.100 200 I CA 1.403 62.695 61.300 -0.013 0.000 1.374 200 I CB -0.870 37.111 38.000 -0.031 0.000 1.057 200 I HN 0.136 nan 8.210 nan 0.000 0.413 201 E N 1.246 121.433 120.200 -0.022 0.000 2.051 201 E HA -0.270 4.079 4.350 -0.001 0.000 0.192 201 E C 2.302 178.923 176.600 0.034 0.000 0.991 201 E CA 1.509 57.899 56.400 -0.016 0.000 0.799 201 E CB -0.118 29.564 29.700 -0.030 0.000 0.748 201 E HN 0.152 nan 8.360 nan 0.000 0.449 202 R N -0.198 120.313 120.500 0.019 0.000 2.075 202 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 202 R C 2.215 178.538 176.300 0.038 0.000 1.126 202 R CA 1.250 57.363 56.100 0.022 0.000 0.963 202 R CB -0.826 29.474 30.300 -0.000 0.000 0.858 202 R HN 0.351 nan 8.270 nan 0.000 0.435 203 L N 0.387 121.633 121.223 0.038 0.000 2.046 203 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 203 L C 2.319 179.229 176.870 0.067 0.000 1.077 203 L CA 2.194 57.062 54.840 0.047 0.000 0.747 203 L CB -0.970 41.112 42.059 0.037 0.000 0.896 203 L HN 0.433 nan 8.230 nan 0.000 0.432 204 H N -0.241 118.813 119.070 -0.026 0.000 2.319 204 H HA -0.224 4.332 4.556 -0.001 0.000 0.299 204 H C 2.084 177.424 175.328 0.020 0.000 1.092 204 H CA 2.089 58.104 56.048 -0.055 0.000 1.302 204 H CB 0.070 29.697 29.762 -0.225 0.000 1.373 204 H HN 0.611 nan 8.280 nan 0.000 0.497 205 E N 0.003 120.243 120.200 0.066 0.000 2.058 205 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 205 E C 2.007 178.618 176.600 0.018 0.000 0.997 205 E CA 1.271 57.695 56.400 0.041 0.000 0.801 205 E CB 0.185 29.930 29.700 0.074 0.000 0.746 205 E HN 0.490 nan 8.360 nan 0.000 0.450 206 E N 0.079 120.308 120.200 0.048 0.000 2.152 206 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 206 E C 2.121 178.799 176.600 0.130 0.000 0.983 206 E CA 0.765 57.220 56.400 0.092 0.000 0.818 206 E CB -0.210 29.550 29.700 0.100 0.000 0.758 206 E HN 0.442 nan 8.360 nan 0.000 0.467 207 M N 0.208 119.874 119.600 0.110 0.000 2.086 207 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 207 M C 2.395 178.847 176.300 0.253 0.000 1.067 207 M CA 1.223 56.655 55.300 0.221 0.000 1.116 207 M CB -0.277 32.346 32.600 0.037 0.000 1.348 207 M HN -0.057 nan 8.290 nan 0.000 0.407 208 V N 0.218 120.171 119.914 0.064 0.000 2.343 208 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 208 V C 2.585 178.686 176.094 0.012 0.000 1.051 208 V CA 2.006 64.319 62.300 0.021 0.000 1.036 208 V CB -1.199 30.567 31.823 -0.094 0.000 0.654 208 V HN 0.527 nan 8.190 nan 0.000 0.451 209 A N -0.322 122.516 122.820 0.030 0.000 1.902 209 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 209 A C 2.404 180.002 177.584 0.025 0.000 1.181 209 A CA 2.492 54.551 52.037 0.038 0.000 0.623 209 A CB -0.962 18.084 19.000 0.075 0.000 0.818 209 A HN 0.501 nan 8.150 nan 0.000 0.443 210 T N 0.435 115.027 114.554 0.064 0.000 2.708 210 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 210 T C 1.821 176.328 174.700 -0.322 0.000 1.037 210 T CA 1.371 63.488 62.100 0.030 0.000 1.146 210 T CB -0.270 68.727 68.868 0.214 0.000 0.865 210 T HN 0.273 nan 8.240 nan 0.000 0.435 211 I N 1.585 121.956 120.570 -0.333 0.000 2.179 211 I HA -0.108 4.061 4.170 -0.001 0.000 0.242 211 I C 2.875 178.717 176.117 -0.457 0.000 1.088 211 I CA 1.522 62.471 61.300 -0.585 0.000 1.357 211 I CB -1.710 36.007 38.000 -0.472 0.000 1.051 211 I HN 0.327 nan 8.210 nan 0.000 0.409 212 G N 0.270 108.914 108.800 -0.259 0.000 2.421 212 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 212 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 212 G C 1.585 176.366 174.900 -0.199 0.000 1.171 212 G CA 0.507 45.495 45.100 -0.187 0.000 0.775 212 G HN 0.421 nan 8.290 nan 0.000 0.543 213 E N 0.461 120.547 120.200 -0.191 0.000 2.077 213 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 213 E C 2.905 179.327 176.600 -0.297 0.000 0.989 213 E CA 0.858 57.180 56.400 -0.130 0.000 0.800 213 E CB -0.184 29.558 29.700 0.070 0.000 0.746 213 E HN 0.413 nan 8.360 nan 0.000 0.452 214 A N 0.759 123.112 122.820 -0.778 0.000 1.930 214 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 214 A C 2.472 179.809 177.584 -0.412 0.000 1.175 214 A CA 1.004 52.460 52.037 -0.968 0.000 0.627 214 A CB -0.551 17.586 19.000 -1.437 0.000 0.815 214 A HN 0.115 nan 8.150 nan 0.000 0.443 215 V N 0.027 119.721 119.914 -0.366 0.000 2.295 215 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 215 V C 2.663 178.691 176.094 -0.109 0.000 1.049 215 V CA 2.035 64.207 62.300 -0.212 0.000 1.024 215 V CB -0.648 31.056 31.823 -0.199 0.000 0.648 215 V HN 0.509 nan 8.190 nan 0.000 0.447 216 M N -0.570 118.971 119.600 -0.098 0.000 2.202 216 M HA -0.111 4.369 4.480 -0.001 0.000 0.262 216 M C 1.727 178.034 176.300 0.012 0.000 1.063 216 M CA 1.543 56.821 55.300 -0.036 0.000 1.097 216 M CB -0.885 31.697 32.600 -0.031 0.000 1.382 216 M HN 0.232 nan 8.290 nan 0.000 0.413 217 K N -0.318 120.106 120.400 0.040 0.000 2.387 217 K HA 0.270 4.590 4.320 -0.001 0.000 0.198 217 K C 0.910 177.598 176.600 0.145 0.000 1.022 217 K CA 0.469 56.835 56.287 0.132 0.000 1.128 217 K CB -0.138 32.524 32.500 0.271 0.000 0.853 217 K HN 0.509 nan 8.250 nan 0.000 0.523 218 G N 1.127 109.981 108.800 0.090 0.000 2.160 218 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.251 218 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.251 218 G C 0.499 175.532 174.900 0.222 0.000 1.008 218 G CA 0.641 45.821 45.100 0.133 0.000 0.724 218 G HN 0.696 nan 8.290 nan 0.000 0.514 219 G N -1.819 107.050 108.800 0.115 0.000 2.757 219 G HA2 0.283 4.242 3.960 -0.001 0.000 0.638 219 G HA3 0.283 4.242 3.960 -0.001 0.000 0.638 219 G C -0.158 174.876 174.900 0.223 0.000 1.344 219 G CA 0.140 45.272 45.100 0.053 0.000 0.855 219 G HN 1.641 nan 8.290 nan 0.000 0.537 220 S N 0.245 116.021 115.700 0.127 0.000 2.438 220 S HA 0.638 5.107 4.470 -0.001 0.000 0.316 220 S C 0.214 174.927 174.600 0.187 0.000 1.084 220 S CA -0.194 58.110 58.200 0.172 0.000 1.107 220 S CB 1.583 64.835 63.200 0.087 0.000 0.981 220 S HN 0.838 nan 8.310 nan 0.000 0.466 221 T N 3.127 117.815 114.554 0.224 0.000 2.811 221 T HA 0.263 4.613 4.350 -0.001 0.000 0.309 221 T C 1.336 176.076 174.700 0.066 0.000 1.005 221 T CA -0.466 61.758 62.100 0.206 0.000 0.955 221 T CB 0.407 69.354 68.868 0.131 0.000 0.970 221 T HN 0.551 nan 8.240 nan 0.000 0.496 222 V N 1.663 121.616 119.914 0.066 0.000 3.455 222 V HA 0.441 4.560 4.120 -0.001 0.000 0.250 222 V C 1.442 177.570 176.094 0.056 0.000 1.230 222 V CA 0.221 62.552 62.300 0.051 0.000 1.105 222 V CB -0.056 31.823 31.823 0.094 0.000 0.850 222 V HN 0.589 nan 8.190 nan 0.000 0.461 223 R N 0.793 121.329 120.500 0.060 0.000 4.528 223 R HA 0.228 4.567 4.340 -0.001 0.000 0.121 223 R C 1.735 178.053 176.300 0.030 0.000 0.727 223 R CA 1.128 57.252 56.100 0.041 0.000 0.977 223 R CB 0.240 30.566 30.300 0.043 0.000 1.506 223 R HN 0.510 nan 8.270 nan 0.000 0.428 224 T N -2.513 112.070 114.554 0.048 0.000 3.087 224 T HA 0.186 4.536 4.350 -0.001 0.000 0.283 224 T C -0.136 174.592 174.700 0.047 0.000 0.956 224 T CA -0.395 61.719 62.100 0.024 0.000 0.894 224 T CB -0.032 68.834 68.868 -0.003 0.000 1.160 224 T HN 0.174 nan 8.240 nan 0.000 0.532 225 Y N 3.612 123.906 120.300 -0.010 0.000 2.377 225 Y HA 0.515 5.064 4.550 -0.001 0.000 0.330 225 Y C -0.363 175.542 175.900 0.009 0.000 1.108 225 Y CA -0.657 57.444 58.100 0.001 0.000 1.308 225 Y CB 0.801 39.263 38.460 0.004 0.000 1.216 225 Y HN 0.259 nan 8.280 nan 0.000 0.518 226 V N 3.421 122.824 119.914 -0.851 0.000 3.114 226 V HA 0.536 4.655 4.120 -0.001 0.000 0.308 226 V C -0.852 174.771 176.094 -0.785 0.000 1.168 226 V CA -1.174 60.633 62.300 -0.822 0.000 1.015 226 V CB 1.497 33.128 31.823 -0.320 0.000 1.050 226 V HN 0.993 nan 8.190 nan 0.000 0.433 227 N N 0.489 118.909 118.700 -0.468 0.000 2.322 227 N HA 0.207 4.946 4.740 -0.001 0.000 0.270 227 N C 0.863 176.341 175.510 -0.052 0.000 1.286 227 N CA 0.571 53.529 53.050 -0.153 0.000 0.948 227 N CB -0.355 38.111 38.487 -0.034 0.000 1.164 227 N HN 0.721 nan 8.380 nan 0.000 0.551 228 T N -0.663 113.910 114.554 0.031 0.000 2.881 228 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 228 T C 0.990 175.716 174.700 0.042 0.000 1.068 228 T CA 1.404 63.545 62.100 0.069 0.000 1.131 228 T CB -0.240 68.688 68.868 0.099 0.000 0.871 228 T HN 0.478 nan 8.240 nan 0.000 0.479 229 Q N 0.054 119.863 119.800 0.015 0.000 2.365 229 Q HA 0.365 4.705 4.340 -0.001 0.000 0.203 229 Q C 1.507 177.499 176.000 -0.012 0.000 0.929 229 Q CA 0.373 56.181 55.803 0.009 0.000 0.948 229 Q CB -0.013 28.730 28.738 0.008 0.000 1.043 229 Q HN 0.529 nan 8.270 nan 0.000 0.505 230 G N 0.508 109.286 108.800 -0.037 0.000 2.160 230 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.251 230 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.251 230 G C -0.470 174.384 174.900 -0.077 0.000 1.008 230 G CA 0.013 45.076 45.100 -0.062 0.000 0.724 230 G HN 0.370 nan 8.290 nan 0.000 0.514 231 E N 0.405 120.556 120.200 -0.082 0.000 2.200 231 E HA 0.602 4.951 4.350 -0.001 0.000 0.283 231 E C 0.796 177.328 176.600 -0.114 0.000 1.015 231 E CA -0.042 56.319 56.400 -0.065 0.000 0.819 231 E CB 1.303 30.987 29.700 -0.028 0.000 1.081 231 E HN 0.627 nan 8.360 nan 0.000 0.397 232 A N 2.886 125.661 122.820 -0.075 0.000 2.483 232 A HA 0.396 4.715 4.320 -0.001 0.000 0.238 232 A C 0.774 178.372 177.584 0.023 0.000 1.070 232 A CA 0.280 52.280 52.037 -0.061 0.000 0.770 232 A CB 0.271 19.269 19.000 -0.003 0.000 1.008 232 A HN 0.694 nan 8.150 nan 0.000 0.497 233 G N -0.363 108.509 108.800 0.120 0.000 2.683 233 G HA2 0.392 4.351 3.960 -0.001 0.000 0.260 233 G HA3 0.392 4.351 3.960 -0.001 0.000 0.260 233 G C 0.811 175.821 174.900 0.184 0.000 1.238 233 G CA 0.529 45.770 45.100 0.234 0.000 0.934 233 G HN 1.399 nan 8.290 nan 0.000 0.534 234 T N -3.427 111.263 114.554 0.227 0.000 3.058 234 T HA 0.125 4.475 4.350 -0.001 0.000 0.278 234 T C 1.465 176.342 174.700 0.294 0.000 0.974 234 T CA -0.161 62.094 62.100 0.258 0.000 0.893 234 T CB -0.126 68.931 68.868 0.314 0.000 1.138 234 T HN 0.287 nan 8.240 nan 0.000 0.529 235 F N 3.274 123.320 119.950 0.159 0.000 2.365 235 F HA -0.068 4.458 4.527 -0.002 0.000 0.300 235 F C 2.673 178.543 175.800 0.116 0.000 1.090 235 F CA 1.214 59.337 58.000 0.205 0.000 1.408 235 F CB 0.059 39.143 39.000 0.141 0.000 1.060 235 F HN 0.171 nan 8.300 nan 0.000 0.534 236 Q N -0.349 119.419 119.800 -0.052 0.000 2.297 236 Q HA -0.268 4.071 4.340 -0.001 0.000 0.208 236 Q C 1.084 176.853 176.000 -0.386 0.000 0.981 236 Q CA 2.078 57.743 55.803 -0.230 0.000 0.876 236 Q CB -1.461 27.126 28.738 -0.251 0.000 0.921 236 Q HN 0.578 nan 8.270 nan 0.000 0.446 237 H N -0.728 118.205 119.070 -0.228 0.000 2.555 237 H HA 0.075 4.630 4.556 -0.001 0.000 0.269 237 H C 0.464 175.376 175.328 -0.693 0.000 0.988 237 H CA 0.878 56.682 56.048 -0.407 0.000 1.178 237 H CB 0.131 29.652 29.762 -0.401 0.000 1.373 237 H HN 0.506 nan 8.280 nan 0.000 0.588 238 H N -0.543 118.225 119.070 -0.505 0.000 2.592 238 H HA 0.231 4.786 4.556 -0.001 0.000 0.279 238 H C -0.263 174.581 175.328 -0.808 0.000 1.089 238 H CA -0.243 55.364 56.048 -0.733 0.000 1.150 238 H CB 0.477 29.637 29.762 -1.003 0.000 1.575 238 H HN 0.124 nan 8.280 nan 0.000 0.547 239 L N 0.840 121.766 121.223 -0.495 0.000 2.331 239 L HA 0.065 4.404 4.340 -0.001 0.000 0.278 239 L C 0.452 177.109 176.870 -0.354 0.000 1.106 239 L CA -0.164 54.504 54.840 -0.288 0.000 0.824 239 L CB 0.653 42.634 42.059 -0.130 0.000 1.142 239 L HN 0.300 nan 8.230 nan 0.000 0.443 240 Y N 1.957 122.150 120.300 -0.178 0.000 2.397 240 Y HA -0.067 4.482 4.550 -0.001 0.000 0.292 240 Y C 1.753 177.378 175.900 -0.458 0.000 1.115 240 Y CA 0.991 58.845 58.100 -0.409 0.000 1.208 240 Y CB 0.246 38.226 38.460 -0.800 0.000 1.046 240 Y HN 0.540 nan 8.280 nan 0.000 0.552 241 V N -5.130 114.701 119.914 -0.139 0.000 3.165 241 V HA 0.197 4.317 4.120 -0.001 0.000 0.231 241 V C 0.135 176.160 176.094 -0.115 0.000 1.365 241 V CA -0.416 61.820 62.300 -0.107 0.000 1.286 241 V CB -0.903 30.915 31.823 -0.008 0.000 1.081 241 V HN 0.021 nan 8.190 nan 0.000 0.477 242 Y N 3.840 124.004 120.300 -0.227 0.000 2.729 242 Y HA 0.444 4.993 4.550 -0.001 0.000 0.331 242 Y C 1.411 176.983 175.900 -0.547 0.000 1.208 242 Y CA 1.490 59.264 58.100 -0.543 0.000 1.521 242 Y CB 0.293 38.554 38.460 -0.332 0.000 1.233 242 Y HN 0.742 nan 8.280 nan 0.000 0.539 243 G N 5.171 113.088 108.800 -1.472 0.000 2.184 243 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.264 243 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.264 243 G C 0.961 175.682 174.900 -0.298 0.000 0.975 243 G CA 0.470 45.136 45.100 -0.722 0.000 0.642 243 G HN 0.696 nan 8.290 nan 0.000 0.536 244 R N 0.565 120.923 120.500 -0.237 0.000 2.466 244 R HA 0.118 4.457 4.340 -0.001 0.000 0.279 244 R C 1.069 177.321 176.300 -0.080 0.000 0.976 244 R CA 0.162 56.184 56.100 -0.130 0.000 1.081 244 R CB 0.200 30.422 30.300 -0.130 0.000 1.215 244 R HN 0.717 nan 8.270 nan 0.000 0.546 245 Q N 0.684 120.461 119.800 -0.038 0.000 2.283 245 Q HA -0.013 4.326 4.340 -0.001 0.000 0.301 245 Q C 0.681 176.648 176.000 -0.056 0.000 1.063 245 Q CA 1.411 57.189 55.803 -0.042 0.000 0.952 245 Q CB 0.593 29.317 28.738 -0.024 0.000 1.166 245 Q HN 0.370 nan 8.270 nan 0.000 0.381 246 G N 2.948 111.710 108.800 -0.063 0.000 2.225 246 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 246 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 246 G C -0.102 174.771 174.900 -0.045 0.000 0.988 246 G CA 0.172 45.242 45.100 -0.050 0.000 0.625 246 G HN 0.692 nan 8.290 nan 0.000 0.527 247 N N 1.551 120.221 118.700 -0.051 0.000 2.495 247 N HA 0.541 5.280 4.740 -0.001 0.000 0.280 247 N C -2.830 172.657 175.510 -0.040 0.000 1.168 247 N CA -1.448 51.575 53.050 -0.045 0.000 0.978 247 N CB 1.162 39.617 38.487 -0.054 0.000 1.191 247 N HN 0.057 nan 8.380 nan 0.000 0.497 248 P HA 0.032 nan 4.420 nan 0.000 0.271 248 P C 0.170 177.466 177.300 -0.007 0.000 1.216 248 P CA -0.419 62.675 63.100 -0.010 0.000 0.776 248 P CB 0.369 32.068 31.700 -0.001 0.000 0.881 249 C N 4.609 123.919 119.300 0.015 0.000 2.596 249 C HA -0.009 4.450 4.460 -0.001 0.000 0.414 249 C C 1.942 176.979 174.990 0.078 0.000 1.396 249 C CA 0.240 59.285 59.018 0.045 0.000 1.698 249 C CB -1.166 26.646 27.740 0.119 0.000 2.572 249 C HN 0.605 nan 8.230 nan 0.000 0.604 250 K N 2.965 123.427 120.400 0.103 0.000 2.283 250 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 250 K C 2.024 178.737 176.600 0.188 0.000 1.048 250 K CA 1.296 57.666 56.287 0.137 0.000 0.948 250 K CB 0.084 32.687 32.500 0.170 0.000 0.742 250 K HN 0.692 nan 8.250 nan 0.000 0.458 251 R N -0.527 120.116 120.500 0.238 0.000 2.167 251 R HA 0.055 4.394 4.340 -0.001 0.000 0.201 251 R C 2.222 178.603 176.300 0.134 0.000 1.024 251 R CA 1.209 57.431 56.100 0.204 0.000 1.053 251 R CB 0.264 30.712 30.300 0.246 0.000 0.987 251 R HN 0.343 nan 8.270 nan 0.000 0.493 252 C N -2.860 116.520 119.300 0.132 0.000 3.724 252 C HA 0.527 4.986 4.460 -0.001 0.000 0.327 252 C C 1.458 176.490 174.990 0.069 0.000 1.490 252 C CA 0.143 59.214 59.018 0.089 0.000 1.825 252 C CB 0.606 28.398 27.740 0.088 0.000 2.613 252 C HN 0.612 nan 8.230 nan 0.000 0.692 253 G N 1.453 110.295 108.800 0.070 0.000 2.205 253 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.261 253 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.261 253 G C 0.078 174.999 174.900 0.034 0.000 0.980 253 G CA 0.662 45.789 45.100 0.044 0.000 0.632 253 G HN 0.701 nan 8.290 nan 0.000 0.533 254 T N 3.274 117.855 114.554 0.046 0.000 2.916 254 T HA 0.447 4.796 4.350 -0.001 0.000 0.303 254 T C -2.069 172.639 174.700 0.013 0.000 1.025 254 T CA -0.287 61.833 62.100 0.033 0.000 1.142 254 T CB 1.386 70.284 68.868 0.050 0.000 0.947 254 T HN 0.099 nan 8.240 nan 0.000 0.544 255 P HA 0.111 nan 4.420 nan 0.000 0.267 255 P C -0.086 177.173 177.300 -0.068 0.000 1.205 255 P CA -0.436 62.644 63.100 -0.034 0.000 0.765 255 P CB 0.251 31.930 31.700 -0.036 0.000 0.828 256 I N 3.177 123.697 120.570 -0.084 0.000 2.648 256 I HA 0.049 4.218 4.170 -0.001 0.000 0.284 256 I C 1.149 177.137 176.117 -0.215 0.000 1.153 256 I CA 0.387 61.603 61.300 -0.141 0.000 1.426 256 I CB -0.471 37.466 38.000 -0.106 0.000 1.381 256 I HN 0.401 nan 8.210 nan 0.000 0.571 257 E N 5.000 124.937 120.200 -0.439 0.000 2.212 257 E HA 0.468 4.817 4.350 -0.001 0.000 0.270 257 E C -0.536 175.794 176.600 -0.450 0.000 0.956 257 E CA -0.959 55.143 56.400 -0.496 0.000 0.825 257 E CB 2.487 31.774 29.700 -0.688 0.000 1.167 257 E HN 0.344 nan 8.360 nan 0.000 0.400 258 K N 1.414 121.680 120.400 -0.223 0.000 2.397 258 K HA 0.382 4.701 4.320 -0.001 0.000 0.253 258 K C -1.078 175.499 176.600 -0.038 0.000 0.932 258 K CA -0.273 55.908 56.287 -0.177 0.000 0.795 258 K CB 1.530 33.893 32.500 -0.228 0.000 1.159 258 K HN 0.697 nan 8.250 nan 0.000 0.424 259 T N -1.490 113.084 114.554 0.033 0.000 2.669 259 T HA 0.497 4.846 4.350 -0.001 0.000 0.283 259 T C -0.846 173.853 174.700 -0.002 0.000 1.019 259 T CA -0.766 61.368 62.100 0.056 0.000 1.039 259 T CB 1.275 70.230 68.868 0.144 0.000 1.374 259 T HN 0.158 nan 8.240 nan 0.000 0.523 260 V N 1.188 121.106 119.914 0.006 0.000 2.384 260 V HA 0.689 4.808 4.120 -0.001 0.000 0.287 260 V C -0.713 175.384 176.094 0.005 0.000 1.020 260 V CA -0.550 61.750 62.300 0.001 0.000 0.850 260 V CB 1.185 33.009 31.823 0.003 0.000 0.987 260 V HN 0.817 nan 8.190 nan 0.000 0.436 261 V N 3.452 123.373 119.914 0.010 0.000 2.638 261 V HA 0.719 4.838 4.120 -0.001 0.000 0.306 261 V C 0.531 176.638 176.094 0.022 0.000 1.052 261 V CA -0.163 62.142 62.300 0.008 0.000 0.885 261 V CB 1.552 33.375 31.823 -0.001 0.000 0.999 261 V HN 1.267 nan 8.190 nan 0.000 0.424 262 A N 3.432 126.263 122.820 0.017 0.000 2.799 262 A HA 0.018 4.337 4.320 -0.001 0.000 0.287 262 A C 1.733 179.333 177.584 0.027 0.000 1.484 262 A CA 1.455 53.506 52.037 0.023 0.000 0.813 262 A CB -1.602 17.418 19.000 0.032 0.000 1.009 262 A HN 2.808 nan 8.150 nan 0.000 0.545 263 G N -2.654 106.160 108.800 0.022 0.000 2.168 263 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.257 263 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.257 263 G C 0.055 174.975 174.900 0.033 0.000 0.997 263 G CA 0.992 46.106 45.100 0.024 0.000 0.708 263 G HN 1.282 nan 8.290 nan 0.000 0.520 264 R N -0.225 120.299 120.500 0.040 0.000 2.750 264 R HA 0.635 4.975 4.340 -0.001 0.000 0.281 264 R C 0.626 176.951 176.300 0.043 0.000 0.972 264 R CA -0.402 55.734 56.100 0.059 0.000 0.912 264 R CB 0.968 31.320 30.300 0.086 0.000 1.187 264 R HN 0.491 nan 8.270 nan 0.000 0.464 265 G N 0.759 109.585 108.800 0.044 0.000 2.340 265 G HA2 0.259 4.218 3.960 -0.001 0.000 0.245 265 G HA3 0.259 4.218 3.960 -0.001 0.000 0.245 265 G C -0.673 174.176 174.900 -0.085 0.000 1.294 265 G CA 0.386 45.458 45.100 -0.047 0.000 0.896 265 G HN 0.341 nan 8.290 nan 0.000 0.522 266 T N 2.127 116.528 114.554 -0.256 0.000 2.937 266 T HA 0.419 4.768 4.350 -0.001 0.000 0.297 266 T C -1.036 173.566 174.700 -0.165 0.000 0.991 266 T CA -0.484 61.569 62.100 -0.078 0.000 0.990 266 T CB 1.186 70.086 68.868 0.053 0.000 0.991 266 T HN 0.632 nan 8.240 nan 0.000 0.440 267 H N 2.269 121.461 119.070 0.203 0.000 2.489 267 H HA 0.680 5.235 4.556 -0.001 0.000 0.343 267 H C -0.720 174.765 175.328 0.261 0.000 1.086 267 H CA -0.703 55.419 56.048 0.123 0.000 1.198 267 H CB 1.088 30.848 29.762 -0.002 0.000 1.490 267 H HN 0.772 nan 8.280 nan 0.000 0.504 268 Y N -1.160 119.238 120.300 0.164 0.000 2.624 268 Y HA 0.463 5.012 4.550 -0.001 0.000 0.334 268 Y C -1.300 174.703 175.900 0.173 0.000 1.155 268 Y CA -1.545 56.667 58.100 0.187 0.000 1.046 268 Y CB 0.597 39.147 38.460 0.150 0.000 1.316 268 Y HN 0.799 nan 8.280 nan 0.000 0.457 269 C N 5.081 124.589 119.300 0.348 0.000 2.285 269 C HA 0.510 4.970 4.460 -0.001 0.000 0.335 269 C C -1.235 173.947 174.990 0.321 0.000 1.267 269 C CA -2.081 57.087 59.018 0.250 0.000 1.762 269 C CB 0.603 28.590 27.740 0.411 0.000 2.365 269 C HN 0.743 nan 8.230 nan 0.000 0.527 270 P HA -0.044 nan 4.420 nan 0.000 0.237 270 P C 1.175 178.573 177.300 0.164 0.000 1.178 270 P CA 0.894 64.166 63.100 0.287 0.000 0.766 270 P CB 0.040 31.883 31.700 0.238 0.000 0.876 271 R N -0.510 120.069 120.500 0.132 0.000 2.087 271 R HA 0.065 4.404 4.340 -0.001 0.000 0.216 271 R C 1.940 178.277 176.300 0.061 0.000 1.114 271 R CA 0.944 57.096 56.100 0.086 0.000 1.002 271 R CB -0.646 29.698 30.300 0.074 0.000 0.903 271 R HN 0.025 nan 8.270 nan 0.000 0.445 272 C N 1.010 120.354 119.300 0.074 0.000 2.446 272 C HA 0.079 4.539 4.460 -0.001 0.000 0.279 272 C C 0.682 175.621 174.990 -0.085 0.000 1.366 272 C CA 0.244 59.235 59.018 -0.044 0.000 1.763 272 C CB -0.618 27.040 27.740 -0.137 0.000 1.929 272 C HN 0.488 nan 8.230 nan 0.000 0.509 273 Q N -0.089 119.726 119.800 0.024 0.000 2.282 273 Q HA 0.608 4.947 4.340 -0.001 0.000 0.260 273 Q C -0.281 175.736 176.000 0.029 0.000 0.964 273 Q CA 0.011 55.828 55.803 0.022 0.000 0.880 273 Q CB 1.682 30.491 28.738 0.117 0.000 1.286 273 Q HN 0.486 nan 8.270 nan 0.000 0.445 274 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 56.097 56.100 -0.005 0.000 0.921 274 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535