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 3gq5_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 LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMXXXXX XXXXXXXXXX XXXXXXHLYV 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 0.000 177.278 177.300 -0.036 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 E N 0.472 120.644 120.200 -0.046 0.000 2.376 3 E HA 0.130 4.479 4.350 -0.002 0.000 0.254 3 E C 1.112 177.712 176.600 0.000 0.000 1.213 3 E CA -0.556 55.823 56.400 -0.035 0.000 0.945 3 E CB 1.273 30.949 29.700 -0.040 0.000 1.057 3 E HN 0.586 nan 8.360 nan 0.000 0.479 4 L N 1.660 122.891 121.223 0.014 0.000 2.013 4 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 4 L C -0.874 175.979 176.870 -0.027 0.000 1.073 4 L CA 1.856 56.677 54.840 -0.031 0.000 0.753 4 L CB -0.981 41.038 42.059 -0.065 0.000 0.890 4 L HN 0.376 nan 8.230 nan 0.000 0.432 5 P HA -0.208 nan 4.420 nan 0.000 0.216 5 P C 1.193 178.490 177.300 -0.005 0.000 1.150 5 P CA 1.578 64.665 63.100 -0.022 0.000 0.837 5 P CB 0.013 31.702 31.700 -0.019 0.000 0.786 6 E N -0.379 119.827 120.200 0.010 0.000 2.107 6 E HA -0.115 4.233 4.350 -0.002 0.000 0.191 6 E C 1.731 178.334 176.600 0.006 0.000 0.982 6 E CA 0.823 57.229 56.400 0.009 0.000 0.809 6 E CB -0.328 29.379 29.700 0.011 0.000 0.756 6 E HN -0.073 nan 8.360 nan 0.000 0.459 7 V N 1.223 121.132 119.914 -0.009 0.000 2.343 7 V HA -0.233 3.885 4.120 -0.002 0.000 0.247 7 V C 2.385 178.467 176.094 -0.020 0.000 1.051 7 V CA 2.089 64.380 62.300 -0.015 0.000 1.036 7 V CB -0.590 31.200 31.823 -0.054 0.000 0.654 7 V HN 0.304 nan 8.190 nan 0.000 0.451 8 E N 0.726 120.910 120.200 -0.026 0.000 2.085 8 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 8 E C 2.182 178.769 176.600 -0.023 0.000 0.994 8 E CA 2.184 58.567 56.400 -0.029 0.000 0.801 8 E CB -0.587 29.095 29.700 -0.030 0.000 0.743 8 E HN 0.590 nan 8.360 nan 0.000 0.453 9 T N 0.661 115.208 114.554 -0.011 0.000 2.746 9 T HA -0.114 4.234 4.350 -0.002 0.000 0.267 9 T C 1.926 176.629 174.700 0.005 0.000 1.039 9 T CA 1.487 63.586 62.100 -0.002 0.000 1.142 9 T CB -0.296 68.576 68.868 0.006 0.000 0.866 9 T HN 0.161 nan 8.240 nan 0.000 0.444 10 I N 0.645 121.225 120.570 0.016 0.000 2.163 10 I HA -0.196 3.973 4.170 -0.002 0.000 0.243 10 I C 2.857 178.968 176.117 -0.010 0.000 1.085 10 I CA 1.313 62.635 61.300 0.037 0.000 1.347 10 I CB -0.375 37.676 38.000 0.086 0.000 1.044 10 I HN 0.128 nan 8.210 nan 0.000 0.408 11 R N 1.087 121.557 120.500 -0.050 0.000 2.094 11 R HA -0.242 4.097 4.340 -0.002 0.000 0.239 11 R C 2.527 178.776 176.300 -0.086 0.000 1.137 11 R CA 1.978 58.012 56.100 -0.111 0.000 0.943 11 R CB -0.301 29.933 30.300 -0.109 0.000 0.850 11 R HN 0.252 nan 8.270 nan 0.000 0.433 12 R N -0.573 119.896 120.500 -0.052 0.000 2.081 12 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 12 R C 1.863 178.146 176.300 -0.028 0.000 1.131 12 R CA 2.042 58.118 56.100 -0.039 0.000 0.960 12 R CB -0.174 30.110 30.300 -0.027 0.000 0.856 12 R HN 0.252 nan 8.270 nan 0.000 0.436 13 T N 1.137 115.682 114.554 -0.014 0.000 2.851 13 T HA -0.079 4.269 4.350 -0.002 0.000 0.262 13 T C 1.533 176.236 174.700 0.005 0.000 1.043 13 T CA 0.786 62.888 62.100 0.003 0.000 1.140 13 T CB -0.084 68.797 68.868 0.021 0.000 0.872 13 T HN 0.100 nan 8.240 nan 0.000 0.446 14 L N 1.227 122.450 121.223 -0.001 0.000 2.109 14 L HA 0.187 4.526 4.340 -0.002 0.000 0.207 14 L C 2.074 178.933 176.870 -0.018 0.000 1.086 14 L CA 1.112 55.958 54.840 0.010 0.000 0.760 14 L CB -0.904 41.156 42.059 0.001 0.000 0.910 14 L HN 0.139 nan 8.230 nan 0.000 0.437 15 L N 1.215 122.404 121.223 -0.057 0.000 1.978 15 L HA -0.157 4.182 4.340 -0.002 0.000 0.218 15 L C -0.620 176.221 176.870 -0.050 0.000 1.075 15 L CA 2.457 57.256 54.840 -0.068 0.000 0.767 15 L CB -2.001 40.009 42.059 -0.081 0.000 0.890 15 L HN 0.238 nan 8.230 nan 0.000 0.434 16 P HA -0.148 nan 4.420 nan 0.000 0.225 16 P C 1.935 179.211 177.300 -0.040 0.000 1.148 16 P CA 1.398 64.476 63.100 -0.037 0.000 0.779 16 P CB -0.095 31.591 31.700 -0.024 0.000 0.780 17 L N -0.719 120.489 121.223 -0.026 0.000 2.418 17 L HA 0.079 4.417 4.340 -0.002 0.000 0.218 17 L C 2.310 179.139 176.870 -0.068 0.000 1.125 17 L CA 0.862 55.691 54.840 -0.018 0.000 0.835 17 L CB -0.455 41.623 42.059 0.030 0.000 0.953 17 L HN 0.006 nan 8.230 nan 0.000 0.454 18 I N -5.772 114.740 120.570 -0.098 0.000 4.526 18 I HA 0.196 4.364 4.170 -0.002 0.000 0.330 18 I C 0.812 176.781 176.117 -0.248 0.000 1.323 18 I CA -0.273 60.889 61.300 -0.230 0.000 1.218 18 I CB 0.643 38.589 38.000 -0.090 0.000 1.233 18 I HN -0.186 nan 8.210 nan 0.000 0.430 19 V N 3.791 123.621 119.914 -0.140 0.000 2.763 19 V HA 0.382 4.501 4.120 -0.002 0.000 0.306 19 V C 1.511 177.526 176.094 -0.131 0.000 1.059 19 V CA 1.697 63.930 62.300 -0.112 0.000 1.138 19 V CB 0.415 32.194 31.823 -0.073 0.000 0.940 19 V HN 0.818 nan 8.190 nan 0.000 0.489 20 G N 4.476 113.210 108.800 -0.109 0.000 2.179 20 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 20 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 20 G C 0.304 175.129 174.900 -0.126 0.000 0.977 20 G CA 0.550 45.594 45.100 -0.093 0.000 0.641 20 G HN 0.722 nan 8.290 nan 0.000 0.533 21 K N 0.763 121.020 120.400 -0.238 0.000 2.144 21 K HA 0.534 4.852 4.320 -0.002 0.000 0.270 21 K C -0.197 176.337 176.600 -0.110 0.000 1.005 21 K CA -0.031 56.065 56.287 -0.318 0.000 0.932 21 K CB 0.973 32.922 32.500 -0.918 0.000 1.021 21 K HN 0.089 nan 8.250 nan 0.000 0.462 22 T N 2.586 117.181 114.554 0.069 0.000 2.794 22 T HA 0.358 4.706 4.350 -0.002 0.000 0.280 22 T C 0.283 175.187 174.700 0.341 0.000 0.987 22 T CA -0.649 61.551 62.100 0.166 0.000 0.993 22 T CB 0.550 69.474 68.868 0.093 0.000 0.939 22 T HN 0.332 nan 8.240 nan 0.000 0.449 23 I N 2.917 123.661 120.570 0.289 0.000 2.471 23 I HA 0.122 4.291 4.170 -0.002 0.000 0.286 23 I C 1.497 177.679 176.117 0.109 0.000 1.079 23 I CA 0.199 61.621 61.300 0.203 0.000 1.398 23 I CB 0.852 38.925 38.000 0.122 0.000 1.403 23 I HN 0.799 nan 8.210 nan 0.000 0.530 24 E N 3.238 123.482 120.200 0.074 0.000 2.340 24 E HA 0.027 4.376 4.350 -0.002 0.000 0.198 24 E C -0.242 176.364 176.600 0.011 0.000 0.961 24 E CA 0.261 56.688 56.400 0.045 0.000 0.905 24 E CB 0.684 30.417 29.700 0.056 0.000 0.884 24 E HN 0.657 nan 8.360 nan 0.000 0.491 25 D N -1.065 119.325 120.400 -0.017 0.000 2.623 25 D HA 0.273 4.912 4.640 -0.002 0.000 0.241 25 D C -1.770 174.486 176.300 -0.072 0.000 1.241 25 D CA -0.545 53.432 54.000 -0.037 0.000 0.788 25 D CB 2.416 43.196 40.800 -0.033 0.000 1.413 25 D HN -0.144 nan 8.370 nan 0.000 0.429 26 V N 2.786 122.644 119.914 -0.094 0.000 2.525 26 V HA 0.554 4.673 4.120 -0.002 0.000 0.299 26 V C -0.265 175.693 176.094 -0.227 0.000 1.034 26 V CA -0.693 61.499 62.300 -0.181 0.000 0.863 26 V CB 1.750 33.512 31.823 -0.100 0.000 0.999 26 V HN 0.399 nan 8.190 nan 0.000 0.423 27 R N 4.878 125.176 120.500 -0.336 0.000 2.445 27 R HA 0.751 5.090 4.340 -0.002 0.000 0.308 27 R C -1.233 174.594 176.300 -0.788 0.000 0.961 27 R CA -0.588 55.230 56.100 -0.471 0.000 0.862 27 R CB 2.274 32.381 30.300 -0.321 0.000 1.144 27 R HN 0.591 nan 8.270 nan 0.000 0.447 28 I N 3.356 123.443 120.570 -0.805 0.000 2.410 28 I HA 0.223 4.392 4.170 -0.002 0.000 0.286 28 I C -0.178 175.522 176.117 -0.694 0.000 1.009 28 I CA -0.365 60.544 61.300 -0.652 0.000 1.111 28 I CB 1.291 39.074 38.000 -0.362 0.000 1.262 28 I HN 0.618 nan 8.210 nan 0.000 0.443 29 F N 4.231 124.229 119.950 0.079 0.000 2.731 29 F HA 0.171 4.697 4.527 -0.002 0.000 0.298 29 F C 0.575 176.547 175.800 0.287 0.000 1.106 29 F CA -0.295 57.795 58.000 0.150 0.000 1.329 29 F CB 0.301 39.394 39.000 0.155 0.000 1.100 29 F HN 0.425 nan 8.300 nan 0.000 0.592 30 W N 4.130 125.479 121.300 0.082 0.000 2.538 30 W HA 0.252 4.911 4.660 -0.002 0.000 0.291 30 W C -2.351 174.111 176.519 -0.095 0.000 1.020 30 W CA -1.769 55.568 57.345 -0.014 0.000 1.375 30 W CB 1.727 31.125 29.460 -0.104 0.000 1.247 30 W HN -0.188 nan 8.180 nan 0.000 0.377 31 P HA -0.169 nan 4.420 nan 0.000 0.222 31 P C 1.137 178.200 177.300 -0.395 0.000 1.147 31 P CA 1.413 64.283 63.100 -0.383 0.000 0.790 31 P CB 0.353 31.835 31.700 -0.364 0.000 0.780 32 N N -0.071 118.305 118.700 -0.540 0.000 2.364 32 N HA -0.099 4.639 4.740 -0.002 0.000 0.183 32 N C 1.603 177.043 175.510 -0.115 0.000 1.022 32 N CA 0.711 53.582 53.050 -0.299 0.000 0.883 32 N CB -0.621 37.727 38.487 -0.232 0.000 0.965 32 N HN 0.139 nan 8.380 nan 0.000 0.438 33 I N 0.775 121.320 120.570 -0.042 0.000 2.264 33 I HA -0.146 4.022 4.170 -0.002 0.000 0.248 33 I C 0.571 176.563 176.117 -0.208 0.000 1.111 33 I CA 0.357 61.637 61.300 -0.033 0.000 1.382 33 I CB -0.908 37.121 38.000 0.048 0.000 1.060 33 I HN -0.039 nan 8.210 nan 0.000 0.418 34 I N 1.777 122.137 120.570 -0.350 0.000 2.436 34 I HA 0.045 4.213 4.170 -0.002 0.000 0.289 34 I C 1.509 177.406 176.117 -0.367 0.000 1.083 34 I CA 0.457 61.449 61.300 -0.513 0.000 1.372 34 I CB 0.377 37.929 38.000 -0.747 0.000 1.408 34 I HN 0.012 nan 8.210 nan 0.000 0.516 35 R N 3.571 123.820 120.500 -0.417 0.000 2.279 35 R HA 0.249 4.588 4.340 -0.002 0.000 0.195 35 R C 0.219 176.357 176.300 -0.271 0.000 0.905 35 R CA 0.333 56.179 56.100 -0.422 0.000 1.044 35 R CB 0.027 29.891 30.300 -0.726 0.000 1.056 35 R HN 0.589 nan 8.270 nan 0.000 0.535 36 H N 0.227 119.092 119.070 -0.341 0.000 3.026 36 H HA 0.315 4.870 4.556 -0.002 0.000 0.352 36 H C -2.787 172.499 175.328 -0.070 0.000 1.090 36 H CA -1.861 54.078 56.048 -0.182 0.000 1.268 36 H CB 3.027 32.651 29.762 -0.230 0.000 1.816 36 H HN -0.236 nan 8.280 nan 0.000 0.518 37 P HA 0.023 nan 4.420 nan 0.000 0.269 37 P C 0.912 178.006 177.300 -0.343 0.000 1.211 37 P CA 0.572 63.237 63.100 -0.725 0.000 0.781 37 P CB 0.637 32.123 31.700 -0.356 0.000 0.877 38 R N 1.530 121.861 120.500 -0.282 0.000 2.120 38 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 38 R C 0.856 177.066 176.300 -0.150 0.000 1.123 38 R CA 1.831 57.835 56.100 -0.160 0.000 0.975 38 R CB -1.495 28.747 30.300 -0.097 0.000 0.866 38 R HN 0.591 nan 8.270 nan 0.000 0.446 39 D N -0.329 119.989 120.400 -0.137 0.000 2.316 39 D HA 0.093 4.732 4.640 -0.002 0.000 0.245 39 D C 1.184 177.423 176.300 -0.102 0.000 1.171 39 D CA 0.491 54.423 54.000 -0.114 0.000 0.856 39 D CB 1.502 42.249 40.800 -0.087 0.000 1.090 39 D HN 0.267 nan 8.370 nan 0.000 0.476 40 S N 3.025 118.645 115.700 -0.134 0.000 2.419 40 S HA -0.162 4.307 4.470 -0.002 0.000 0.233 40 S C 1.387 175.965 174.600 -0.036 0.000 1.016 40 S CA 0.706 58.823 58.200 -0.138 0.000 0.974 40 S CB -0.218 62.844 63.200 -0.231 0.000 0.786 40 S HN 0.619 nan 8.310 nan 0.000 0.492 41 E N 1.658 121.826 120.200 -0.053 0.000 2.110 41 E HA -0.043 4.305 4.350 -0.002 0.000 0.193 41 E C 2.386 178.983 176.600 -0.006 0.000 0.988 41 E CA 1.019 57.399 56.400 -0.033 0.000 0.804 41 E CB -0.367 29.305 29.700 -0.047 0.000 0.745 41 E HN 0.741 nan 8.360 nan 0.000 0.458 42 A N 1.006 123.821 122.820 -0.008 0.000 1.897 42 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 42 A C 1.938 179.534 177.584 0.020 0.000 1.181 42 A CA 0.760 52.790 52.037 -0.013 0.000 0.620 42 A CB -0.694 18.278 19.000 -0.047 0.000 0.821 42 A HN 0.326 nan 8.150 nan 0.000 0.443 43 F N 1.144 121.026 119.950 -0.114 0.000 2.065 43 F HA -0.191 4.334 4.527 -0.002 0.000 0.298 43 F C 2.505 178.270 175.800 -0.058 0.000 1.112 43 F CA 1.789 59.734 58.000 -0.092 0.000 1.212 43 F CB -0.320 38.614 39.000 -0.110 0.000 0.975 43 F HN 0.252 nan 8.300 nan 0.000 0.476 44 A N 0.345 123.283 122.820 0.196 0.000 1.873 44 A HA -0.028 4.290 4.320 -0.002 0.000 0.215 44 A C 2.375 179.942 177.584 -0.029 0.000 1.186 44 A CA 1.648 53.725 52.037 0.067 0.000 0.616 44 A CB -1.606 17.418 19.000 0.039 0.000 0.823 44 A HN 0.548 nan 8.150 nan 0.000 0.442 45 A N 0.849 123.656 122.820 -0.022 0.000 1.908 45 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 45 A C 2.249 179.805 177.584 -0.046 0.000 1.181 45 A CA 1.907 53.925 52.037 -0.031 0.000 0.627 45 A CB -0.563 18.423 19.000 -0.025 0.000 0.818 45 A HN 0.727 nan 8.150 nan 0.000 0.445 46 R N -1.068 119.390 120.500 -0.071 0.000 2.148 46 R HA 0.097 4.436 4.340 -0.002 0.000 0.223 46 R C 1.811 178.058 176.300 -0.089 0.000 1.088 46 R CA 1.570 57.624 56.100 -0.076 0.000 0.985 46 R CB -0.403 29.845 30.300 -0.086 0.000 0.880 46 R HN 0.466 nan 8.270 nan 0.000 0.451 47 M N 1.127 120.651 119.600 -0.127 0.000 2.447 47 M HA 0.151 4.630 4.480 -0.002 0.000 0.264 47 M C 0.484 176.764 176.300 -0.032 0.000 1.095 47 M CA 0.488 55.725 55.300 -0.105 0.000 1.125 47 M CB 0.141 32.648 32.600 -0.155 0.000 1.389 47 M HN 0.036 nan 8.290 nan 0.000 0.459 48 I N 1.078 121.634 120.570 -0.024 0.000 2.741 48 I HA -0.098 4.071 4.170 -0.002 0.000 0.288 48 I C 1.377 177.500 176.117 0.010 0.000 1.192 48 I CA 0.799 62.099 61.300 0.001 0.000 1.426 48 I CB 0.015 38.012 38.000 -0.005 0.000 1.367 48 I HN 0.602 nan 8.210 nan 0.000 0.563 49 G N 4.039 112.856 108.800 0.029 0.000 2.217 49 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.246 49 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.246 49 G C 0.225 175.145 174.900 0.032 0.000 0.990 49 G CA -0.388 44.730 45.100 0.030 0.000 0.627 49 G HN 0.621 nan 8.290 nan 0.000 0.522 50 Q N 0.756 120.574 119.800 0.031 0.000 2.299 50 Q HA 0.545 4.884 4.340 -0.002 0.000 0.246 50 Q C -0.322 175.711 176.000 0.054 0.000 0.935 50 Q CA 0.230 56.051 55.803 0.029 0.000 0.887 50 Q CB 1.096 29.839 28.738 0.010 0.000 1.223 50 Q HN 0.219 nan 8.270 nan 0.000 0.439 51 T N 1.123 115.700 114.554 0.038 0.000 2.829 51 T HA 0.284 4.633 4.350 -0.002 0.000 0.282 51 T C -0.218 174.495 174.700 0.022 0.000 0.990 51 T CA -0.636 61.484 62.100 0.033 0.000 1.028 51 T CB 1.132 70.006 68.868 0.011 0.000 0.951 51 T HN 0.260 nan 8.240 nan 0.000 0.460 52 V N 5.154 125.075 119.914 0.012 0.000 2.479 52 V HA 0.169 4.288 4.120 -0.002 0.000 0.281 52 V C 1.246 177.330 176.094 -0.016 0.000 1.031 52 V CA 0.000 62.305 62.300 0.008 0.000 1.038 52 V CB 0.574 32.395 31.823 -0.004 0.000 0.981 52 V HN 0.754 nan 8.190 nan 0.000 0.478 53 R N 3.097 123.595 120.500 -0.004 0.000 2.250 53 R HA 0.368 4.707 4.340 -0.002 0.000 0.194 53 R C 0.675 176.961 176.300 -0.023 0.000 0.927 53 R CA 0.718 56.809 56.100 -0.015 0.000 1.052 53 R CB 1.024 31.319 30.300 -0.008 0.000 1.055 53 R HN 0.792 nan 8.270 nan 0.000 0.537 54 G N 0.398 109.185 108.800 -0.021 0.000 2.608 54 G HA2 0.504 4.462 3.960 -0.002 0.000 0.291 54 G HA3 0.504 4.462 3.960 -0.002 0.000 0.291 54 G C -2.193 172.659 174.900 -0.080 0.000 1.425 54 G CA -0.442 44.630 45.100 -0.045 0.000 0.787 54 G HN -0.017 nan 8.290 nan 0.000 0.484 55 L N 0.140 121.285 121.223 -0.131 0.000 2.580 55 L HA 0.645 4.983 4.340 -0.002 0.000 0.266 55 L C -0.600 176.154 176.870 -0.193 0.000 0.955 55 L CA -0.511 54.179 54.840 -0.250 0.000 0.886 55 L CB 1.674 43.514 42.059 -0.364 0.000 1.263 55 L HN 0.727 nan 8.230 nan 0.000 0.406 56 E N 3.419 123.513 120.200 -0.176 0.000 2.339 56 E HA 0.644 4.993 4.350 -0.002 0.000 0.262 56 E C -1.208 175.332 176.600 -0.101 0.000 0.934 56 E CA -1.130 55.206 56.400 -0.107 0.000 0.802 56 E CB 2.664 32.328 29.700 -0.060 0.000 1.275 56 E HN 0.444 nan 8.360 nan 0.000 0.427 57 R N 1.200 121.671 120.500 -0.050 0.000 2.561 57 R HA 0.364 4.703 4.340 -0.002 0.000 0.297 57 R C -1.136 175.183 176.300 0.031 0.000 0.969 57 R CA -0.693 55.399 56.100 -0.012 0.000 0.879 57 R CB 1.041 31.324 30.300 -0.028 0.000 1.178 57 R HN 0.410 nan 8.270 nan 0.000 0.445 58 R N 2.874 123.432 120.500 0.098 0.000 2.409 58 R HA 0.325 4.664 4.340 -0.002 0.000 0.313 58 R C 0.319 176.745 176.300 0.209 0.000 0.953 58 R CA 0.134 56.313 56.100 0.132 0.000 0.849 58 R CB 1.726 32.103 30.300 0.129 0.000 1.171 58 R HN 1.003 nan 8.270 nan 0.000 0.458 59 G N 3.389 112.264 108.800 0.124 0.000 2.622 59 G HA2 -0.405 3.553 3.960 -0.002 0.000 0.307 59 G HA3 -0.405 3.553 3.960 -0.002 0.000 0.307 59 G C 0.411 175.307 174.900 -0.007 0.000 1.226 59 G CA 0.395 45.546 45.100 0.086 0.000 0.997 59 G HN 0.581 nan 8.290 nan 0.000 0.551 60 K N 0.159 120.472 120.400 -0.145 0.000 2.387 60 K HA 0.330 4.649 4.320 -0.002 0.000 0.198 60 K C 0.073 176.393 176.600 -0.467 0.000 1.022 60 K CA -0.246 55.847 56.287 -0.322 0.000 1.128 60 K CB 0.161 32.411 32.500 -0.418 0.000 0.853 60 K HN 0.257 nan 8.250 nan 0.000 0.523 61 F N 1.206 121.108 119.950 -0.081 0.000 2.396 61 F HA 0.244 4.770 4.527 -0.002 0.000 0.343 61 F C 0.489 176.276 175.800 -0.021 0.000 1.104 61 F CA -0.872 57.116 58.000 -0.021 0.000 1.161 61 F CB 0.656 39.697 39.000 0.069 0.000 1.146 61 F HN -0.240 nan 8.300 nan 0.000 0.522 62 L N 3.603 124.951 121.223 0.209 0.000 2.307 62 L HA 0.403 4.742 4.340 -0.002 0.000 0.282 62 L C -0.080 176.847 176.870 0.095 0.000 1.051 62 L CA -0.596 54.271 54.840 0.045 0.000 0.804 62 L CB 1.335 43.360 42.059 -0.057 0.000 1.197 62 L HN 0.531 nan 8.230 nan 0.000 0.431 63 K N 4.003 124.377 120.400 -0.043 0.000 2.464 63 K HA 0.385 4.704 4.320 -0.002 0.000 0.252 63 K C -1.282 175.277 176.600 -0.068 0.000 1.000 63 K CA -0.494 55.812 56.287 0.032 0.000 0.951 63 K CB 0.594 33.108 32.500 0.023 0.000 1.183 63 K HN 0.289 nan 8.250 nan 0.000 0.445 64 F N 4.834 124.768 119.950 -0.026 0.000 2.445 64 F HA 0.232 4.758 4.527 -0.002 0.000 0.359 64 F C 0.368 176.137 175.800 -0.053 0.000 1.101 64 F CA -0.639 57.317 58.000 -0.073 0.000 1.177 64 F CB 0.682 39.596 39.000 -0.143 0.000 1.110 64 F HN 0.191 nan 8.300 nan 0.000 0.522 65 L N 5.672 126.948 121.223 0.088 0.000 2.257 65 L HA 0.436 4.774 4.340 -0.002 0.000 0.290 65 L C -0.018 176.879 176.870 0.045 0.000 1.044 65 L CA -0.286 54.583 54.840 0.049 0.000 0.810 65 L CB 0.706 42.773 42.059 0.012 0.000 1.193 65 L HN 0.629 nan 8.230 nan 0.000 0.425 66 L N 1.375 122.619 121.223 0.035 0.000 2.793 66 L HA 0.420 4.759 4.340 -0.002 0.000 0.242 66 L C 0.861 177.739 176.870 0.013 0.000 1.315 66 L CA -0.908 53.944 54.840 0.021 0.000 1.263 66 L CB 0.434 42.496 42.059 0.005 0.000 2.076 66 L HN 0.476 nan 8.230 nan 0.000 0.575 67 D N -0.385 120.021 120.400 0.010 0.000 2.091 67 D HA -0.111 4.528 4.640 -0.002 0.000 0.199 67 D C 1.912 178.218 176.300 0.009 0.000 0.980 67 D CA 1.558 55.563 54.000 0.008 0.000 0.831 67 D CB 0.220 41.024 40.800 0.008 0.000 0.987 67 D HN 0.365 nan 8.370 nan 0.000 0.460 68 R N -0.181 120.324 120.500 0.009 0.000 2.191 68 R HA 0.034 4.373 4.340 -0.002 0.000 0.196 68 R C -0.277 176.036 176.300 0.022 0.000 0.991 68 R CA 0.158 56.266 56.100 0.013 0.000 1.075 68 R CB 0.699 31.005 30.300 0.011 0.000 1.040 68 R HN -0.048 nan 8.270 nan 0.000 0.526 69 D N -0.019 120.391 120.400 0.017 0.000 2.326 69 D HA 0.442 5.081 4.640 -0.002 0.000 0.248 69 D C -1.214 175.109 176.300 0.039 0.000 1.001 69 D CA -0.294 53.722 54.000 0.028 0.000 0.961 69 D CB 1.998 42.794 40.800 -0.007 0.000 1.183 69 D HN 0.276 nan 8.370 nan 0.000 0.502 70 A N 0.955 123.818 122.820 0.071 0.000 2.331 70 A HA 0.535 4.853 4.320 -0.002 0.000 0.320 70 A C -1.079 176.574 177.584 0.114 0.000 1.138 70 A CA -0.634 51.459 52.037 0.094 0.000 0.790 70 A CB 0.906 19.966 19.000 0.100 0.000 1.206 70 A HN 0.390 nan 8.150 nan 0.000 0.470 71 L N 4.371 125.674 121.223 0.134 0.000 2.272 71 L HA 0.569 4.908 4.340 -0.002 0.000 0.289 71 L C -1.030 176.022 176.870 0.304 0.000 1.032 71 L CA -0.299 54.640 54.840 0.165 0.000 0.810 71 L CB 0.676 42.737 42.059 0.004 0.000 1.205 71 L HN 0.508 nan 8.230 nan 0.000 0.422 72 I N 4.232 124.984 120.570 0.303 0.000 2.321 72 I HA 0.400 4.569 4.170 -0.002 0.000 0.291 72 I C 0.161 176.527 176.117 0.415 0.000 0.998 72 I CA -0.180 61.304 61.300 0.307 0.000 1.227 72 I CB 0.880 38.972 38.000 0.153 0.000 1.368 72 I HN 0.683 nan 8.210 nan 0.000 0.466 73 S N 6.305 122.295 115.700 0.482 0.000 2.521 73 S HA 0.494 4.963 4.470 -0.002 0.000 0.295 73 S C -1.076 173.813 174.600 0.481 0.000 1.098 73 S CA -0.418 58.069 58.200 0.478 0.000 0.999 73 S CB 1.215 64.779 63.200 0.606 0.000 1.034 73 S HN 0.643 nan 8.310 nan 0.000 0.483 74 H N 5.116 124.367 119.070 0.300 0.000 2.547 74 H HA 0.434 4.989 4.556 -0.002 0.000 0.342 74 H C 0.161 175.559 175.328 0.115 0.000 1.048 74 H CA -0.499 55.642 56.048 0.155 0.000 1.204 74 H CB 1.446 31.250 29.762 0.070 0.000 1.493 74 H HN 0.674 nan 8.280 nan 0.000 0.511 75 L N 3.924 125.263 121.223 0.193 0.000 2.567 75 L HA 0.063 4.402 4.340 -0.002 0.000 0.225 75 L C 1.317 178.383 176.870 0.327 0.000 1.119 75 L CA -0.002 55.003 54.840 0.274 0.000 0.871 75 L CB -0.029 42.151 42.059 0.201 0.000 1.036 75 L HN 0.569 nan 8.230 nan 0.000 0.459 76 R N -0.591 120.193 120.500 0.474 0.000 3.815 76 R HA -0.265 4.073 4.340 -0.002 0.000 0.470 76 R C 1.224 177.666 176.300 0.237 0.000 0.241 76 R CA 1.768 58.101 56.100 0.388 0.000 1.481 76 R CB -1.418 29.108 30.300 0.377 0.000 0.988 76 R HN 0.116 nan 8.270 nan 0.000 0.570 77 M N 0.800 120.520 119.600 0.201 0.000 2.435 77 M HA 0.078 4.556 4.480 -0.002 0.000 0.265 77 M C 1.145 177.488 176.300 0.071 0.000 1.104 77 M CA 1.527 56.888 55.300 0.101 0.000 1.140 77 M CB -0.278 32.359 32.600 0.062 0.000 1.372 77 M HN 0.455 nan 8.290 nan 0.000 0.456 78 E N -0.155 120.100 120.200 0.091 0.000 2.601 78 E HA 0.233 4.581 4.350 -0.002 0.000 0.219 78 E C 0.836 177.460 176.600 0.039 0.000 0.964 78 E CA -0.350 56.074 56.400 0.040 0.000 1.050 78 E CB 0.722 30.418 29.700 -0.006 0.000 1.068 78 E HN 0.342 nan 8.360 nan 0.000 0.496 79 G N 1.111 109.980 108.800 0.116 0.000 2.491 79 G HA2 0.245 4.204 3.960 -0.002 0.000 0.242 79 G HA3 0.245 4.204 3.960 -0.002 0.000 0.242 79 G C -0.212 174.725 174.900 0.060 0.000 1.266 79 G CA -0.246 44.928 45.100 0.123 0.000 0.844 79 G HN -0.077 nan 8.290 nan 0.000 0.571 80 R N 0.072 120.533 120.500 -0.064 0.000 2.626 80 R HA 0.418 4.756 4.340 -0.002 0.000 0.274 80 R C -1.621 174.669 176.300 -0.017 0.000 1.031 80 R CA -1.061 55.042 56.100 0.005 0.000 0.898 80 R CB 1.204 31.501 30.300 -0.005 0.000 1.222 80 R HN 0.696 nan 8.270 nan 0.000 0.455 81 Y N 0.155 120.590 120.300 0.226 0.000 2.446 81 Y HA 0.810 5.358 4.550 -0.002 0.000 0.338 81 Y C 0.492 176.501 175.900 0.182 0.000 1.055 81 Y CA -0.524 57.733 58.100 0.262 0.000 1.101 81 Y CB 2.604 41.259 38.460 0.325 0.000 1.221 81 Y HN 0.910 nan 8.280 nan 0.000 0.460 82 A N 1.835 124.879 122.820 0.374 0.000 2.515 82 A HA 0.762 5.081 4.320 -0.002 0.000 0.298 82 A C -1.904 175.834 177.584 0.257 0.000 1.059 82 A CA -0.679 51.506 52.037 0.246 0.000 0.698 82 A CB 1.227 20.322 19.000 0.157 0.000 1.289 82 A HN 0.442 nan 8.150 nan 0.000 0.404 83 V N 1.074 121.113 119.914 0.208 0.000 2.398 83 V HA 0.809 4.928 4.120 -0.002 0.000 0.286 83 V C 0.438 176.628 176.094 0.160 0.000 1.026 83 V CA 0.501 62.929 62.300 0.214 0.000 0.868 83 V CB 0.873 32.814 31.823 0.196 0.000 0.982 83 V HN 1.640 nan 8.190 nan 0.000 0.443 84 A N 3.329 126.245 122.820 0.161 0.000 2.581 84 A HA 0.791 5.110 4.320 -0.002 0.000 0.290 84 A C -0.424 177.228 177.584 0.113 0.000 1.119 84 A CA -0.459 51.647 52.037 0.116 0.000 0.670 84 A CB 1.610 20.664 19.000 0.091 0.000 1.280 84 A HN 0.738 nan 8.150 nan 0.000 0.425 85 S N -0.094 115.656 115.700 0.084 0.000 2.548 85 S HA 0.433 4.902 4.470 -0.002 0.000 0.277 85 S C 1.358 175.998 174.600 0.068 0.000 1.315 85 S CA 0.233 58.480 58.200 0.077 0.000 1.050 85 S CB 0.895 64.129 63.200 0.057 0.000 0.918 85 S HN 1.965 nan 8.310 nan 0.000 0.497 86 A N 4.878 127.741 122.820 0.071 0.000 2.131 86 A HA 0.029 4.348 4.320 -0.002 0.000 0.220 86 A C 1.782 179.389 177.584 0.038 0.000 1.158 86 A CA 1.073 53.143 52.037 0.054 0.000 0.665 86 A CB -0.601 18.432 19.000 0.055 0.000 0.795 86 A HN 0.879 nan 8.150 nan 0.000 0.460 87 L N -0.794 120.451 121.223 0.036 0.000 2.492 87 L HA 0.056 4.394 4.340 -0.002 0.000 0.223 87 L C 0.384 177.264 176.870 0.016 0.000 1.132 87 L CA 0.159 55.014 54.840 0.025 0.000 0.850 87 L CB -0.188 41.886 42.059 0.025 0.000 0.966 87 L HN 0.227 nan 8.230 nan 0.000 0.454 88 E N 0.357 120.568 120.200 0.019 0.000 2.248 88 E HA 0.356 4.705 4.350 -0.002 0.000 0.272 88 E C -2.119 174.479 176.600 -0.002 0.000 1.008 88 E CA -2.268 54.138 56.400 0.009 0.000 0.856 88 E CB 0.729 30.439 29.700 0.016 0.000 1.120 88 E HN -0.126 nan 8.360 nan 0.000 0.397 89 P HA 0.102 nan 4.420 nan 0.000 0.268 89 P C -0.101 177.174 177.300 -0.041 0.000 1.205 89 P CA -0.070 63.008 63.100 -0.036 0.000 0.771 89 P CB 0.426 32.100 31.700 -0.043 0.000 0.858 90 L N 1.872 123.055 121.223 -0.065 0.000 2.483 90 L HA 0.049 4.388 4.340 -0.002 0.000 0.275 90 L C 1.080 177.894 176.870 -0.093 0.000 1.220 90 L CA -0.048 54.746 54.840 -0.076 0.000 0.833 90 L CB -0.077 41.908 42.059 -0.123 0.000 1.102 90 L HN 0.401 nan 8.230 nan 0.000 0.490 91 E N 2.391 122.542 120.200 -0.082 0.000 2.392 91 E HA 0.172 4.521 4.350 -0.002 0.000 0.259 91 E C -2.210 174.297 176.600 -0.155 0.000 1.108 91 E CA -1.203 55.141 56.400 -0.093 0.000 0.916 91 E CB 0.088 29.750 29.700 -0.064 0.000 0.989 91 E HN 0.331 nan 8.360 nan 0.000 0.432 92 P HA 0.031 nan 4.420 nan 0.000 0.269 92 P C -1.034 176.071 177.300 -0.326 0.000 1.215 92 P CA 0.270 63.166 63.100 -0.339 0.000 0.780 92 P CB 0.304 31.775 31.700 -0.381 0.000 0.898 93 H N -2.524 116.411 119.070 -0.224 0.000 2.903 93 H HA -0.126 4.429 4.556 -0.002 0.000 0.285 93 H C -0.449 174.439 175.328 -0.734 0.000 1.231 93 H CA 0.645 56.473 56.048 -0.367 0.000 1.135 93 H CB -2.758 26.855 29.762 -0.248 0.000 1.328 93 H HN 0.279 nan 8.280 nan 0.000 0.388 94 T N 0.725 115.018 114.554 -0.435 0.000 2.729 94 T HA 0.100 4.449 4.350 -0.002 0.000 0.296 94 T C 0.964 175.567 174.700 -0.160 0.000 0.928 94 T CA -0.459 61.440 62.100 -0.335 0.000 1.045 94 T CB 0.621 69.406 68.868 -0.139 0.000 0.902 94 T HN 0.404 nan 8.240 nan 0.000 0.500 95 H N 1.461 120.639 119.070 0.179 0.000 2.604 95 H HA 0.348 4.902 4.556 -0.002 0.000 0.273 95 H C 0.376 175.872 175.328 0.279 0.000 0.971 95 H CA 0.257 56.500 56.048 0.325 0.000 1.249 95 H CB 0.694 30.633 29.762 0.294 0.000 1.449 95 H HN 0.281 nan 8.280 nan 0.000 0.512 96 V N 1.351 121.451 119.914 0.310 0.000 2.851 96 V HA 0.361 4.480 4.120 -0.002 0.000 0.307 96 V C -0.649 175.417 176.094 -0.047 0.000 1.129 96 V CA -0.858 61.441 62.300 -0.003 0.000 0.932 96 V CB 3.077 34.868 31.823 -0.053 0.000 1.024 96 V HN -0.161 nan 8.190 nan 0.000 0.426 97 V N 4.098 123.853 119.914 -0.264 0.000 2.577 97 V HA 0.556 4.675 4.120 -0.002 0.000 0.303 97 V C -1.115 174.704 176.094 -0.459 0.000 1.042 97 V CA -0.518 61.676 62.300 -0.178 0.000 0.872 97 V CB 1.883 33.732 31.823 0.044 0.000 0.998 97 V HN 0.698 nan 8.190 nan 0.000 0.423 98 F N 2.818 122.692 119.950 -0.127 0.000 2.385 98 F HA 0.462 4.988 4.527 -0.002 0.000 0.360 98 F C 0.520 175.971 175.800 -0.583 0.000 1.122 98 F CA -0.469 57.325 58.000 -0.342 0.000 1.090 98 F CB 0.920 39.671 39.000 -0.416 0.000 1.150 98 F HN 0.353 nan 8.300 nan 0.000 0.472 99 C N 4.691 123.811 119.300 -0.300 0.000 2.347 99 C HA 0.535 4.994 4.460 -0.002 0.000 0.353 99 C C 0.049 174.869 174.990 -0.282 0.000 1.273 99 C CA -0.956 57.909 59.018 -0.254 0.000 1.861 99 C CB -0.921 26.769 27.740 -0.083 0.000 2.420 99 C HN 0.534 nan 8.230 nan 0.000 0.542 100 F N 1.163 121.167 119.950 0.091 0.000 2.403 100 F HA 0.375 4.900 4.527 -0.002 0.000 0.326 100 F C 1.945 177.775 175.800 0.050 0.000 1.081 100 F CA -0.763 57.277 58.000 0.067 0.000 1.041 100 F CB 0.673 39.710 39.000 0.062 0.000 1.234 100 F HN 0.669 nan 8.300 nan 0.000 0.503 101 T N -3.284 111.424 114.554 0.256 0.000 3.007 101 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 101 T C 0.871 175.643 174.700 0.120 0.000 1.107 101 T CA 1.237 63.422 62.100 0.142 0.000 1.118 101 T CB -0.527 68.403 68.868 0.103 0.000 0.889 101 T HN 0.610 nan 8.240 nan 0.000 0.506 102 D N 0.706 121.194 120.400 0.145 0.000 2.328 102 D HA 0.229 4.867 4.640 -0.002 0.000 0.221 102 D C 1.571 177.937 176.300 0.110 0.000 1.072 102 D CA 0.348 54.408 54.000 0.100 0.000 0.850 102 D CB -0.711 40.130 40.800 0.068 0.000 0.922 102 D HN 0.550 nan 8.370 nan 0.000 0.516 103 G N 0.203 109.083 108.800 0.133 0.000 2.159 103 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.256 103 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.256 103 G C 0.369 175.349 174.900 0.133 0.000 0.977 103 G CA 0.523 45.688 45.100 0.109 0.000 0.652 103 G HN 0.834 nan 8.290 nan 0.000 0.531 104 S N -0.858 114.964 115.700 0.203 0.000 2.713 104 S HA 0.828 5.296 4.470 -0.002 0.000 0.283 104 S C -0.351 174.444 174.600 0.325 0.000 1.161 104 S CA -0.335 58.014 58.200 0.249 0.000 0.999 104 S CB 2.556 65.908 63.200 0.254 0.000 1.039 104 S HN 0.434 nan 8.310 nan 0.000 0.548 105 E N -0.295 120.072 120.200 0.278 0.000 2.340 105 E HA 0.460 4.809 4.350 -0.002 0.000 0.273 105 E C -1.767 174.992 176.600 0.265 0.000 0.891 105 E CA -0.838 55.646 56.400 0.139 0.000 0.757 105 E CB 2.089 31.840 29.700 0.086 0.000 1.231 105 E HN 0.497 nan 8.360 nan 0.000 0.439 106 L N 2.469 123.818 121.223 0.211 0.000 2.265 106 L HA 0.435 4.774 4.340 -0.002 0.000 0.289 106 L C -1.038 176.086 176.870 0.423 0.000 1.033 106 L CA -0.023 55.051 54.840 0.389 0.000 0.814 106 L CB 0.511 42.817 42.059 0.412 0.000 1.203 106 L HN 0.430 nan 8.230 nan 0.000 0.423 107 R N 4.459 125.203 120.500 0.405 0.000 2.514 107 R HA 0.372 4.711 4.340 -0.002 0.000 0.301 107 R C -1.574 174.959 176.300 0.387 0.000 0.962 107 R CA -0.595 55.698 56.100 0.322 0.000 0.882 107 R CB 1.703 32.109 30.300 0.178 0.000 1.143 107 R HN 0.642 nan 8.270 nan 0.000 0.452 108 Y N 3.915 124.311 120.300 0.160 0.000 2.331 108 Y HA 0.370 4.918 4.550 -0.002 0.000 0.338 108 Y C -0.482 175.381 175.900 -0.062 0.000 0.976 108 Y CA -0.737 57.328 58.100 -0.059 0.000 1.137 108 Y CB 0.740 39.179 38.460 -0.035 0.000 1.172 108 Y HN 0.569 nan 8.280 nan 0.000 0.478 109 R N 4.012 124.031 120.500 -0.802 0.000 2.807 109 R HA 0.642 4.980 4.340 -0.002 0.000 0.276 109 R C -2.076 173.776 176.300 -0.746 0.000 0.979 109 R CA -0.929 54.739 56.100 -0.719 0.000 0.928 109 R CB 2.135 32.226 30.300 -0.347 0.000 1.191 109 R HN 0.597 nan 8.270 nan 0.000 0.471 110 D N 2.534 122.646 120.400 -0.480 0.000 2.300 110 D HA 0.073 4.712 4.640 -0.002 0.000 0.218 110 D C 0.601 176.897 176.300 -0.007 0.000 1.326 110 D CA -0.463 53.436 54.000 -0.169 0.000 0.942 110 D CB 1.979 42.768 40.800 -0.018 0.000 1.495 110 D HN 0.305 nan 8.370 nan 0.000 0.545 111 V N 3.403 123.205 119.914 -0.186 0.000 2.469 111 V HA -0.200 3.919 4.120 -0.002 0.000 0.251 111 V C 2.311 178.259 176.094 -0.244 0.000 1.064 111 V CA 1.561 63.588 62.300 -0.454 0.000 1.066 111 V CB -0.298 31.233 31.823 -0.487 0.000 0.667 111 V HN 0.352 nan 8.190 nan 0.000 0.461 112 R N 0.138 120.571 120.500 -0.113 0.000 2.246 112 R HA 0.116 4.454 4.340 -0.002 0.000 0.199 112 R C 1.238 177.533 176.300 -0.008 0.000 0.984 112 R CA 0.321 56.368 56.100 -0.089 0.000 1.015 112 R CB -0.402 29.849 30.300 -0.081 0.000 0.930 112 R HN 0.431 nan 8.270 nan 0.000 0.475 113 K N -1.191 119.232 120.400 0.037 0.000 3.035 113 K HA -0.229 4.090 4.320 -0.002 0.000 0.262 113 K C -0.295 176.409 176.600 0.173 0.000 1.024 113 K CA 0.566 56.814 56.287 -0.065 0.000 0.748 113 K CB -1.125 31.106 32.500 -0.448 0.000 1.247 113 K HN 0.210 nan 8.250 nan 0.000 0.482 114 F N -0.653 119.331 119.950 0.057 0.000 2.720 114 F HA 0.261 4.786 4.527 -0.002 0.000 0.301 114 F C 1.566 177.443 175.800 0.128 0.000 1.103 114 F CA 0.456 58.500 58.000 0.073 0.000 1.291 114 F CB 0.403 39.432 39.000 0.048 0.000 1.086 114 F HN 0.135 nan 8.300 nan 0.000 0.592 115 G N 0.245 109.211 108.800 0.277 0.000 2.667 115 G HA2 0.405 4.364 3.960 -0.002 0.000 0.250 115 G HA3 0.405 4.364 3.960 -0.002 0.000 0.250 115 G C -0.552 174.396 174.900 0.080 0.000 1.212 115 G CA 0.355 45.582 45.100 0.212 0.000 0.874 115 G HN 0.260 nan 8.290 nan 0.000 0.561 116 T N -2.276 112.325 114.554 0.078 0.000 2.909 116 T HA 0.703 5.052 4.350 -0.002 0.000 0.299 116 T C -0.471 174.301 174.700 0.121 0.000 1.073 116 T CA -0.839 61.304 62.100 0.071 0.000 0.999 116 T CB 1.837 70.799 68.868 0.158 0.000 1.098 116 T HN 0.411 nan 8.240 nan 0.000 0.477 117 M N 2.183 121.802 119.600 0.031 0.000 2.327 117 M HA 0.479 4.958 4.480 -0.002 0.000 0.298 117 M C -1.513 174.859 176.300 0.119 0.000 1.065 117 M CA -0.576 54.818 55.300 0.156 0.000 0.916 117 M CB 2.251 34.914 32.600 0.104 0.000 1.630 117 M HN 0.796 nan 8.290 nan 0.000 0.442 118 H N 0.551 119.752 119.070 0.219 0.000 2.717 118 H HA 0.719 5.273 4.556 -0.002 0.000 0.366 118 H C -1.238 174.152 175.328 0.103 0.000 1.132 118 H CA -0.641 55.487 56.048 0.133 0.000 1.180 118 H CB 2.091 31.905 29.762 0.087 0.000 1.678 118 H HN 0.341 nan 8.280 nan 0.000 0.537 119 V N 3.860 123.823 119.914 0.081 0.000 2.588 119 V HA 0.434 4.553 4.120 -0.002 0.000 0.304 119 V C -1.160 174.818 176.094 -0.193 0.000 1.042 119 V CA -0.666 61.623 62.300 -0.018 0.000 0.877 119 V CB 0.827 32.573 31.823 -0.128 0.000 0.996 119 V HN 0.681 nan 8.190 nan 0.000 0.425 120 Y N 1.301 121.676 120.300 0.126 0.000 2.615 120 Y HA 0.722 5.271 4.550 -0.002 0.000 0.341 120 Y C 0.526 176.450 175.900 0.039 0.000 1.089 120 Y CA -0.939 57.209 58.100 0.080 0.000 1.049 120 Y CB 1.610 40.063 38.460 -0.011 0.000 1.296 120 Y HN 0.731 nan 8.280 nan 0.000 0.470 121 A N 1.658 124.602 122.820 0.207 0.000 2.587 121 A HA 0.021 4.340 4.320 -0.002 0.000 0.235 121 A C 1.250 178.890 177.584 0.093 0.000 1.044 121 A CA 0.077 52.181 52.037 0.112 0.000 0.754 121 A CB 0.119 19.168 19.000 0.081 0.000 0.968 121 A HN 0.960 nan 8.150 nan 0.000 0.509 122 K N 0.916 121.352 120.400 0.059 0.000 2.089 122 K HA -0.204 4.114 4.320 -0.002 0.000 0.210 122 K C 1.794 178.403 176.600 0.015 0.000 1.048 122 K CA 1.894 58.205 56.287 0.040 0.000 0.926 122 K CB -0.008 32.507 32.500 0.025 0.000 0.714 122 K HN 0.942 nan 8.250 nan 0.000 0.448 123 E N 0.584 120.788 120.200 0.007 0.000 2.418 123 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 123 E C 1.318 177.893 176.600 -0.041 0.000 1.026 123 E CA 1.117 57.509 56.400 -0.014 0.000 0.862 123 E CB 0.089 29.784 29.700 -0.009 0.000 0.799 123 E HN 0.405 nan 8.360 nan 0.000 0.518 124 E N 0.196 120.367 120.200 -0.049 0.000 2.364 124 E HA 0.148 4.497 4.350 -0.002 0.000 0.196 124 E C 1.903 178.355 176.600 -0.245 0.000 0.990 124 E CA 0.505 56.828 56.400 -0.129 0.000 0.886 124 E CB 0.180 29.816 29.700 -0.108 0.000 0.866 124 E HN 0.302 nan 8.360 nan 0.000 0.493 125 A N 1.765 124.493 122.820 -0.153 0.000 1.892 125 A HA -0.234 4.084 4.320 -0.002 0.000 0.218 125 A C 1.682 179.126 177.584 -0.232 0.000 1.188 125 A CA 1.950 53.884 52.037 -0.172 0.000 0.631 125 A CB -0.466 18.536 19.000 0.003 0.000 0.822 125 A HN 0.200 nan 8.150 nan 0.000 0.447 126 D N -0.672 119.632 120.400 -0.159 0.000 2.310 126 D HA -0.093 4.546 4.640 -0.002 0.000 0.212 126 D C 1.681 177.881 176.300 -0.166 0.000 0.965 126 D CA 1.276 55.190 54.000 -0.144 0.000 0.879 126 D CB -0.178 40.568 40.800 -0.089 0.000 0.921 126 D HN 0.798 nan 8.370 nan 0.000 0.510 127 R N -0.344 120.034 120.500 -0.203 0.000 2.546 127 R HA 0.268 4.607 4.340 -0.002 0.000 0.320 127 R C 0.410 176.557 176.300 -0.256 0.000 1.021 127 R CA -0.437 55.550 56.100 -0.188 0.000 1.088 127 R CB 0.705 30.921 30.300 -0.141 0.000 1.278 127 R HN -0.200 nan 8.270 nan 0.000 0.557 128 R N 1.142 121.410 120.500 -0.387 0.000 2.892 128 R HA 0.498 4.837 4.340 -0.002 0.000 0.265 128 R C -2.831 173.251 176.300 -0.362 0.000 1.025 128 R CA -2.770 53.037 56.100 -0.487 0.000 0.982 128 R CB 1.155 30.770 30.300 -1.142 0.000 1.185 128 R HN -0.065 nan 8.270 nan 0.000 0.484 129 P HA 0.104 nan 4.420 nan 0.000 0.269 129 P C -1.899 175.181 177.300 -0.367 0.000 1.209 129 P CA -0.883 62.094 63.100 -0.204 0.000 0.776 129 P CB 0.476 32.148 31.700 -0.046 0.000 0.876 130 P HA 0.148 nan 4.420 nan 0.000 0.267 130 P C 0.763 177.761 177.300 -0.503 0.000 1.289 130 P CA 0.429 63.252 63.100 -0.462 0.000 0.866 130 P CB 0.312 31.739 31.700 -0.456 0.000 1.309 131 L N -0.642 120.285 121.223 -0.493 0.000 2.307 131 L HA 0.190 4.529 4.340 -0.002 0.000 0.211 131 L C 1.353 178.105 176.870 -0.196 0.000 1.099 131 L CA -0.044 54.568 54.840 -0.380 0.000 0.816 131 L CB -0.766 41.102 42.059 -0.319 0.000 0.952 131 L HN -0.121 nan 8.230 nan 0.000 0.455 132 A N 0.900 123.606 122.820 -0.189 0.000 2.566 132 A HA 0.010 4.328 4.320 -0.002 0.000 0.245 132 A C 0.927 178.468 177.584 -0.071 0.000 1.056 132 A CA 0.279 52.240 52.037 -0.126 0.000 0.757 132 A CB -0.002 18.918 19.000 -0.134 0.000 0.979 132 A HN 0.523 nan 8.150 nan 0.000 0.508 133 E N -1.127 119.047 120.200 -0.043 0.000 4.155 133 E HA -0.211 4.137 4.350 -0.002 0.000 0.367 133 E C 0.074 176.682 176.600 0.013 0.000 0.631 133 E CA 0.951 57.344 56.400 -0.011 0.000 1.351 133 E CB -2.037 27.660 29.700 -0.005 0.000 1.759 133 E HN 0.715 nan 8.360 nan 0.000 0.401 134 L N 2.086 123.317 121.223 0.014 0.000 2.540 134 L HA 0.287 4.626 4.340 -0.002 0.000 0.276 134 L C 1.296 178.195 176.870 0.049 0.000 1.212 134 L CA 1.378 56.252 54.840 0.057 0.000 0.893 134 L CB 0.579 42.685 42.059 0.079 0.000 1.138 134 L HN 0.147 nan 8.230 nan 0.000 0.491 135 G N 5.303 114.137 108.800 0.056 0.000 2.611 135 G HA2 0.343 4.302 3.960 -0.002 0.000 0.273 135 G HA3 0.343 4.302 3.960 -0.002 0.000 0.273 135 G C -2.532 172.396 174.900 0.047 0.000 1.305 135 G CA -0.813 44.316 45.100 0.049 0.000 1.010 135 G HN 0.682 nan 8.290 nan 0.000 0.509 136 P HA 0.131 nan 4.420 nan 0.000 0.272 136 P C -0.332 176.987 177.300 0.032 0.000 1.223 136 P CA -0.331 62.816 63.100 0.077 0.000 0.784 136 P CB 0.832 32.630 31.700 0.162 0.000 0.923 137 E N 3.209 123.439 120.200 0.050 0.000 2.465 137 E HA -0.019 4.329 4.350 -0.002 0.000 0.260 137 E C -1.267 175.353 176.600 0.033 0.000 0.980 137 E CA -1.307 55.113 56.400 0.034 0.000 0.927 137 E CB -0.029 29.699 29.700 0.047 0.000 0.934 137 E HN 0.358 nan 8.360 nan 0.000 0.459 138 P HA -0.114 nan 4.420 nan 0.000 0.222 138 P C 0.973 178.369 177.300 0.160 0.000 1.147 138 P CA 1.004 64.068 63.100 -0.060 0.000 0.790 138 P CB 0.309 32.026 31.700 0.027 0.000 0.780 139 L N -0.623 120.662 121.223 0.103 0.000 2.611 139 L HA 0.119 4.458 4.340 -0.002 0.000 0.229 139 L C 1.290 178.228 176.870 0.114 0.000 1.137 139 L CA -0.103 54.797 54.840 0.100 0.000 0.901 139 L CB -0.346 41.740 42.059 0.045 0.000 1.098 139 L HN 0.000 nan 8.230 nan 0.000 0.456 140 S N -1.171 114.615 115.700 0.143 0.000 2.616 140 S HA 0.366 4.835 4.470 -0.002 0.000 0.277 140 S C -1.786 172.910 174.600 0.161 0.000 1.234 140 S CA -1.199 57.077 58.200 0.127 0.000 1.028 140 S CB 1.481 64.744 63.200 0.105 0.000 0.988 140 S HN -0.152 nan 8.310 nan 0.000 0.522 141 P HA 0.066 nan 4.420 nan 0.000 0.222 141 P C 1.366 178.717 177.300 0.083 0.000 1.147 141 P CA 1.228 64.380 63.100 0.086 0.000 0.790 141 P CB -0.220 31.509 31.700 0.047 0.000 0.780 142 A N -0.873 122.010 122.820 0.105 0.000 2.019 142 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 142 A C 1.014 178.705 177.584 0.178 0.000 1.164 142 A CA 0.628 52.730 52.037 0.108 0.000 0.644 142 A CB -1.468 17.593 19.000 0.101 0.000 0.805 142 A HN 0.273 nan 8.150 nan 0.000 0.449 143 F N 1.877 121.869 119.950 0.070 0.000 2.375 143 F HA 0.444 4.970 4.527 -0.001 0.000 0.362 143 F C 0.420 176.315 175.800 0.158 0.000 1.129 143 F CA -0.150 57.913 58.000 0.105 0.000 1.154 143 F CB 0.559 39.632 39.000 0.121 0.000 1.205 143 F HN 0.162 nan 8.300 nan 0.000 0.513 144 S N 4.930 120.368 115.700 -0.436 0.000 2.632 144 S HA 0.559 5.028 4.470 -0.002 0.000 0.289 144 S C -2.423 171.674 174.600 -0.839 0.000 1.115 144 S CA -1.542 56.270 58.200 -0.647 0.000 0.889 144 S CB 2.020 65.024 63.200 -0.326 0.000 1.116 144 S HN 0.299 nan 8.310 nan 0.000 0.486 145 P HA -0.062 nan 4.420 nan 0.000 0.216 145 P C 1.602 178.715 177.300 -0.312 0.000 1.153 145 P CA 2.182 64.959 63.100 -0.538 0.000 0.858 145 P CB -0.218 31.241 31.700 -0.401 0.000 0.789 146 A N -0.699 121.963 122.820 -0.263 0.000 1.908 146 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 146 A C 2.360 179.866 177.584 -0.129 0.000 1.181 146 A CA 1.895 53.836 52.037 -0.160 0.000 0.627 146 A CB -1.722 17.201 19.000 -0.128 0.000 0.818 146 A HN 0.040 nan 8.150 nan 0.000 0.445 147 V N -0.432 119.392 119.914 -0.150 0.000 2.343 147 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 147 V C 2.486 178.549 176.094 -0.051 0.000 1.051 147 V CA 1.956 64.211 62.300 -0.075 0.000 1.036 147 V CB -0.721 31.083 31.823 -0.032 0.000 0.654 147 V HN 0.573 nan 8.190 nan 0.000 0.451 148 L N 0.737 121.885 121.223 -0.126 0.000 2.017 148 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 148 L C 2.496 179.346 176.870 -0.035 0.000 1.073 148 L CA 2.355 57.164 54.840 -0.051 0.000 0.745 148 L CB -1.068 40.920 42.059 -0.119 0.000 0.894 148 L HN 0.237 nan 8.230 nan 0.000 0.432 149 A N -0.532 122.247 122.820 -0.069 0.000 1.883 149 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 149 A C 2.355 179.922 177.584 -0.028 0.000 1.186 149 A CA 2.483 54.491 52.037 -0.048 0.000 0.624 149 A CB -1.258 17.703 19.000 -0.063 0.000 0.822 149 A HN 0.538 nan 8.150 nan 0.000 0.444 150 E N -0.141 120.041 120.200 -0.029 0.000 2.058 150 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 150 E C 2.144 178.744 176.600 -0.001 0.000 0.997 150 E CA 1.599 57.990 56.400 -0.015 0.000 0.801 150 E CB -0.617 29.074 29.700 -0.015 0.000 0.746 150 E HN 0.521 nan 8.360 nan 0.000 0.450 151 R N -0.317 120.189 120.500 0.010 0.000 2.092 151 R HA 0.154 4.493 4.340 -0.002 0.000 0.231 151 R C 2.654 178.964 176.300 0.017 0.000 1.119 151 R CA 1.290 57.403 56.100 0.022 0.000 0.970 151 R CB -0.862 29.463 30.300 0.043 0.000 0.864 151 R HN 0.502 nan 8.270 nan 0.000 0.440 152 A N 0.576 123.403 122.820 0.012 0.000 1.898 152 A HA -0.086 4.232 4.320 -0.002 0.000 0.216 152 A C 2.419 180.005 177.584 0.003 0.000 1.181 152 A CA 1.342 53.384 52.037 0.009 0.000 0.620 152 A CB -0.546 18.457 19.000 0.004 0.000 0.819 152 A HN 0.085 nan 8.150 nan 0.000 0.442 153 V N 0.214 120.127 119.914 -0.002 0.000 2.392 153 V HA -0.221 3.897 4.120 -0.002 0.000 0.249 153 V C 3.055 179.149 176.094 -0.000 0.000 1.059 153 V CA 2.544 64.842 62.300 -0.004 0.000 1.051 153 V CB -1.015 30.803 31.823 -0.008 0.000 0.658 153 V HN 0.723 nan 8.190 nan 0.000 0.455 154 K N -0.824 119.578 120.400 0.002 0.000 2.426 154 K HA 0.118 4.437 4.320 -0.002 0.000 0.193 154 K C 1.101 177.705 176.600 0.007 0.000 1.028 154 K CA 1.033 57.322 56.287 0.004 0.000 1.047 154 K CB -0.053 32.451 32.500 0.005 0.000 0.821 154 K HN 0.473 nan 8.250 nan 0.000 0.513 155 T N -0.737 113.822 114.554 0.008 0.000 2.945 155 T HA 0.263 4.611 4.350 -0.002 0.000 0.286 155 T C 0.647 175.352 174.700 0.008 0.000 1.025 155 T CA -0.296 61.810 62.100 0.010 0.000 1.039 155 T CB 1.698 70.574 68.868 0.014 0.000 1.068 155 T HN 0.052 nan 8.240 nan 0.000 0.497 156 K N 1.770 122.175 120.400 0.008 0.000 2.393 156 K HA 0.255 4.574 4.320 -0.002 0.000 0.193 156 K C 1.077 177.681 176.600 0.007 0.000 1.026 156 K CA 0.141 56.432 56.287 0.006 0.000 1.064 156 K CB -0.086 32.418 32.500 0.006 0.000 0.833 156 K HN 0.557 nan 8.250 nan 0.000 0.521 157 R N 1.255 121.761 120.500 0.011 0.000 2.637 157 R HA 0.218 4.557 4.340 -0.002 0.000 0.269 157 R C 0.743 177.049 176.300 0.010 0.000 1.089 157 R CA 0.146 56.253 56.100 0.012 0.000 1.177 157 R CB 0.570 30.881 30.300 0.018 0.000 1.091 157 R HN 0.324 nan 8.270 nan 0.000 0.540 158 S N -0.235 115.471 115.700 0.010 0.000 2.584 158 S HA -0.033 4.435 4.470 -0.002 0.000 0.270 158 S C 1.215 175.824 174.600 0.014 0.000 1.346 158 S CA -0.725 57.478 58.200 0.006 0.000 1.018 158 S CB 1.299 64.501 63.200 0.003 0.000 0.899 158 S HN 0.482 nan 8.310 nan 0.000 0.542 159 V N 2.018 121.939 119.914 0.012 0.000 2.407 159 V HA -0.154 3.964 4.120 -0.002 0.000 0.248 159 V C 2.573 178.688 176.094 0.035 0.000 1.055 159 V CA 2.495 64.808 62.300 0.021 0.000 1.049 159 V CB -0.991 30.843 31.823 0.018 0.000 0.662 159 V HN 1.067 nan 8.190 nan 0.000 0.455 160 K N 0.133 120.557 120.400 0.040 0.000 2.032 160 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 160 K C 2.165 178.802 176.600 0.062 0.000 1.048 160 K CA 1.836 58.161 56.287 0.063 0.000 0.927 160 K CB -0.594 31.947 32.500 0.067 0.000 0.712 160 K HN 0.525 nan 8.250 nan 0.000 0.441 161 A N 1.179 124.027 122.820 0.047 0.000 1.908 161 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 161 A C 2.111 179.723 177.584 0.046 0.000 1.181 161 A CA 1.680 53.745 52.037 0.046 0.000 0.627 161 A CB -0.758 18.263 19.000 0.035 0.000 0.818 161 A HN 0.429 nan 8.150 nan 0.000 0.445 162 L N -0.275 120.971 121.223 0.039 0.000 2.017 162 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 162 L C 2.252 179.145 176.870 0.037 0.000 1.073 162 L CA 1.785 56.648 54.840 0.038 0.000 0.745 162 L CB -0.350 41.729 42.059 0.034 0.000 0.894 162 L HN 0.415 nan 8.230 nan 0.000 0.432 163 L N -1.290 119.953 121.223 0.034 0.000 2.291 163 L HA -0.143 4.196 4.340 -0.002 0.000 0.214 163 L C 2.211 179.114 176.870 0.054 0.000 1.120 163 L CA 0.607 55.450 54.840 0.006 0.000 0.799 163 L CB -0.392 41.661 42.059 -0.010 0.000 0.925 163 L HN 0.302 nan 8.230 nan 0.000 0.446 164 L N -0.819 120.453 121.223 0.082 0.000 2.492 164 L HA -0.005 4.334 4.340 -0.002 0.000 0.223 164 L C 0.712 177.632 176.870 0.082 0.000 1.132 164 L CA 0.001 54.902 54.840 0.102 0.000 0.850 164 L CB -0.211 41.906 42.059 0.096 0.000 0.966 164 L HN 0.146 nan 8.230 nan 0.000 0.454 165 D N 0.145 120.583 120.400 0.063 0.000 2.338 165 D HA -0.017 4.622 4.640 -0.002 0.000 0.255 165 D C 1.299 177.635 176.300 0.059 0.000 1.237 165 D CA -0.240 53.795 54.000 0.057 0.000 0.883 165 D CB 1.294 42.122 40.800 0.048 0.000 1.087 165 D HN 0.281 nan 8.370 nan 0.000 0.485 166 C N 1.828 121.170 119.300 0.071 0.000 2.422 166 C HA -0.091 4.368 4.460 -0.002 0.000 0.286 166 C C 2.185 177.216 174.990 0.069 0.000 1.412 166 C CA 0.883 59.950 59.018 0.082 0.000 1.786 166 C CB -1.769 26.038 27.740 0.111 0.000 1.835 166 C HN 0.712 nan 8.230 nan 0.000 0.533 167 T N -1.433 113.155 114.554 0.057 0.000 3.055 167 T HA 0.045 4.394 4.350 -0.002 0.000 0.265 167 T C 1.485 176.216 174.700 0.051 0.000 1.111 167 T CA 1.259 63.389 62.100 0.050 0.000 1.118 167 T CB -0.423 68.470 68.868 0.042 0.000 0.909 167 T HN 0.428 nan 8.240 nan 0.000 0.501 168 V N 0.459 120.402 119.914 0.048 0.000 2.379 168 V HA 0.299 4.418 4.120 -0.002 0.000 0.243 168 V C 1.077 177.194 176.094 0.037 0.000 1.035 168 V CA 0.819 63.158 62.300 0.065 0.000 1.035 168 V CB 0.343 32.202 31.823 0.060 0.000 0.673 168 V HN 0.515 nan 8.190 nan 0.000 0.457 169 V N -1.081 118.795 119.914 -0.063 0.000 3.000 169 V HA 0.798 4.917 4.120 -0.002 0.000 0.300 169 V C -1.091 174.957 176.094 -0.078 0.000 1.251 169 V CA -0.445 61.715 62.300 -0.234 0.000 0.972 169 V CB 1.826 33.179 31.823 -0.784 0.000 1.065 169 V HN 0.302 nan 8.190 nan 0.000 0.431 170 A N 3.920 126.715 122.820 -0.042 0.000 2.362 170 A HA 0.642 4.961 4.320 -0.002 0.000 0.276 170 A C 1.321 178.954 177.584 0.083 0.000 1.153 170 A CA 0.504 52.573 52.037 0.053 0.000 0.813 170 A CB 0.275 19.315 19.000 0.067 0.000 1.081 170 A HN 2.708 nan 8.150 nan 0.000 0.507 171 G N 0.984 109.842 108.800 0.097 0.000 2.179 171 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.257 171 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.257 171 G C -0.118 174.824 174.900 0.070 0.000 1.010 171 G CA 0.366 45.503 45.100 0.062 0.000 0.736 171 G HN 0.685 nan 8.290 nan 0.000 0.513 172 F N 1.836 121.786 119.950 0.001 0.000 2.413 172 F HA 0.542 5.068 4.527 -0.002 0.000 0.359 172 F C 1.254 177.085 175.800 0.052 0.000 1.122 172 F CA 0.702 58.727 58.000 0.042 0.000 1.160 172 F CB 0.926 39.923 39.000 -0.005 0.000 1.146 172 F HN 0.213 nan 8.300 nan 0.000 0.514 173 G N 3.005 111.853 108.800 0.080 0.000 2.642 173 G HA2 0.047 4.005 3.960 -0.002 0.000 0.291 173 G HA3 0.047 4.005 3.960 -0.002 0.000 0.291 173 G C 0.658 175.581 174.900 0.037 0.000 1.345 173 G CA -0.545 44.578 45.100 0.038 0.000 1.043 173 G HN 0.512 nan 8.290 nan 0.000 0.528 174 N N -0.912 117.787 118.700 -0.003 0.000 2.104 174 N HA -0.120 4.619 4.740 -0.002 0.000 0.190 174 N C 2.230 177.709 175.510 -0.053 0.000 1.024 174 N CA 1.385 54.461 53.050 0.044 0.000 0.853 174 N CB -0.220 38.322 38.487 0.092 0.000 1.008 174 N HN 0.490 nan 8.380 nan 0.000 0.424 175 I N -0.938 119.376 120.570 -0.426 0.000 2.142 175 I HA -0.300 3.868 4.170 -0.002 0.000 0.240 175 I C 1.516 177.470 176.117 -0.271 0.000 1.078 175 I CA 1.233 62.099 61.300 -0.723 0.000 1.343 175 I CB -0.442 36.893 38.000 -1.108 0.000 1.046 175 I HN 0.219 nan 8.210 nan 0.000 0.405 176 Y N -0.222 120.000 120.300 -0.130 0.000 2.373 176 Y HA -0.141 4.407 4.550 -0.002 0.000 0.293 176 Y C 2.549 178.596 175.900 0.246 0.000 1.129 176 Y CA 0.217 58.276 58.100 -0.067 0.000 1.226 176 Y CB -0.213 37.950 38.460 -0.495 0.000 1.000 176 Y HN -0.068 nan 8.280 nan 0.000 0.549 177 V N 0.262 120.435 119.914 0.432 0.000 2.261 177 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 177 V C 1.690 177.979 176.094 0.324 0.000 1.047 177 V CA 2.196 64.743 62.300 0.411 0.000 1.015 177 V CB -0.525 31.482 31.823 0.306 0.000 0.642 177 V HN 0.354 nan 8.190 nan 0.000 0.446 178 D N -0.466 120.118 120.400 0.307 0.000 2.123 178 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 178 D C 2.320 178.835 176.300 0.359 0.000 0.992 178 D CA 1.064 55.271 54.000 0.345 0.000 0.833 178 D CB -0.213 40.856 40.800 0.448 0.000 0.954 178 D HN 0.405 nan 8.370 nan 0.000 0.455 179 E N 0.267 120.674 120.200 0.346 0.000 2.072 179 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 179 E C 2.237 179.071 176.600 0.391 0.000 0.985 179 E CA 0.540 57.169 56.400 0.382 0.000 0.801 179 E CB -0.242 29.676 29.700 0.362 0.000 0.750 179 E HN 0.139 nan 8.360 nan 0.000 0.452 180 S N 1.183 117.101 115.700 0.364 0.000 2.368 180 S HA -0.074 4.395 4.470 -0.002 0.000 0.225 180 S C 2.194 176.924 174.600 0.216 0.000 1.030 180 S CA 0.702 59.080 58.200 0.296 0.000 0.999 180 S CB -0.237 63.175 63.200 0.352 0.000 0.844 180 S HN 0.163 nan 8.310 nan 0.000 0.459 181 L N 0.131 121.490 121.223 0.228 0.000 2.083 181 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 181 L C 2.241 179.207 176.870 0.160 0.000 1.083 181 L CA 1.327 56.268 54.840 0.168 0.000 0.752 181 L CB -0.499 41.664 42.059 0.173 0.000 0.899 181 L HN 0.284 nan 8.230 nan 0.000 0.433 182 F N 0.934 120.954 119.950 0.117 0.000 2.102 182 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 182 F C 2.636 178.427 175.800 -0.015 0.000 1.105 182 F CA 1.517 59.560 58.000 0.072 0.000 1.239 182 F CB -0.179 38.879 39.000 0.095 0.000 0.991 182 F HN -0.166 nan 8.300 nan 0.000 0.474 183 R N -0.047 120.427 120.500 -0.042 0.000 2.148 183 R HA -0.021 4.318 4.340 -0.002 0.000 0.227 183 R C 2.146 178.331 176.300 -0.191 0.000 1.103 183 R CA 0.947 56.931 56.100 -0.192 0.000 0.983 183 R CB -0.528 29.794 30.300 0.036 0.000 0.874 183 R HN 0.392 nan 8.270 nan 0.000 0.451 184 A N -0.186 122.572 122.820 -0.104 0.000 2.178 184 A HA 0.237 4.556 4.320 -0.002 0.000 0.211 184 A C 1.319 178.837 177.584 -0.110 0.000 1.157 184 A CA 0.630 52.621 52.037 -0.076 0.000 0.780 184 A CB 0.107 19.102 19.000 -0.009 0.000 0.828 184 A HN 0.378 nan 8.150 nan 0.000 0.476 185 G N -0.678 108.015 108.800 -0.178 0.000 2.182 185 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.248 185 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.248 185 G C -0.112 174.748 174.900 -0.068 0.000 1.042 185 G CA 0.409 45.411 45.100 -0.163 0.000 0.775 185 G HN 0.485 nan 8.290 nan 0.000 0.501 186 I N 0.335 120.888 120.570 -0.028 0.000 2.436 186 I HA 0.400 4.568 4.170 -0.002 0.000 0.289 186 I C 0.818 176.947 176.117 0.019 0.000 1.010 186 I CA -1.096 60.203 61.300 -0.002 0.000 1.098 186 I CB 1.645 39.648 38.000 0.004 0.000 1.266 186 I HN -0.043 nan 8.210 nan 0.000 0.434 187 L N 8.099 129.319 121.223 -0.006 0.000 2.453 187 L HA 0.111 4.450 4.340 -0.002 0.000 0.272 187 L C -1.286 175.551 176.870 -0.055 0.000 1.182 187 L CA -1.116 53.693 54.840 -0.051 0.000 0.858 187 L CB 0.448 42.444 42.059 -0.105 0.000 1.120 187 L HN 0.415 nan 8.230 nan 0.000 0.474 188 P HA -0.084 nan 4.420 nan 0.000 0.221 188 P C 1.240 178.510 177.300 -0.049 0.000 1.150 188 P CA 0.856 63.942 63.100 -0.024 0.000 0.800 188 P CB 0.221 31.925 31.700 0.006 0.000 0.787 189 G N -0.612 108.123 108.800 -0.109 0.000 2.813 189 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.209 189 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.209 189 G C 0.733 175.600 174.900 -0.054 0.000 1.150 189 G CA -0.221 44.830 45.100 -0.082 0.000 0.785 189 G HN 0.138 nan 8.290 nan 0.000 0.535 190 R N 1.027 121.497 120.500 -0.050 0.000 2.583 190 R HA 0.057 4.396 4.340 -0.002 0.000 0.274 190 R C -2.520 173.770 176.300 -0.016 0.000 0.998 190 R CA -1.019 55.063 56.100 -0.030 0.000 1.081 190 R CB -0.074 30.212 30.300 -0.023 0.000 0.940 190 R HN 0.090 nan 8.270 nan 0.000 0.413 191 P HA -0.009 nan 4.420 nan 0.000 0.268 191 P C 0.194 177.492 177.300 -0.002 0.000 1.204 191 P CA 0.240 63.337 63.100 -0.005 0.000 0.768 191 P CB 0.660 32.357 31.700 -0.005 0.000 0.842 192 A N 4.217 127.038 122.820 0.003 0.000 1.978 192 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 192 A C 2.012 179.596 177.584 0.001 0.000 1.170 192 A CA 2.125 54.165 52.037 0.005 0.000 0.636 192 A CB -1.498 17.509 19.000 0.012 0.000 0.810 192 A HN 0.552 nan 8.150 nan 0.000 0.448 193 A N -0.085 122.735 122.820 -0.000 0.000 2.206 193 A HA 0.120 4.439 4.320 -0.002 0.000 0.211 193 A C 2.199 179.779 177.584 -0.005 0.000 1.158 193 A CA 1.563 53.599 52.037 -0.003 0.000 0.761 193 A CB -0.613 18.386 19.000 -0.002 0.000 0.801 193 A HN 0.947 nan 8.150 nan 0.000 0.473 194 S N -1.040 114.657 115.700 -0.006 0.000 2.528 194 S HA 0.226 4.694 4.470 -0.002 0.000 0.219 194 S C 0.321 174.916 174.600 -0.009 0.000 0.985 194 S CA -0.285 57.910 58.200 -0.008 0.000 0.914 194 S CB -0.490 62.705 63.200 -0.008 0.000 0.776 194 S HN 0.156 nan 8.310 nan 0.000 0.526 195 L N 3.998 125.216 121.223 -0.008 0.000 2.410 195 L HA 0.299 4.638 4.340 -0.002 0.000 0.273 195 L C 0.956 177.818 176.870 -0.013 0.000 1.144 195 L CA 0.212 55.046 54.840 -0.010 0.000 0.863 195 L CB 0.602 42.656 42.059 -0.007 0.000 1.140 195 L HN 0.408 nan 8.230 nan 0.000 0.463 196 S N 1.399 117.090 115.700 -0.014 0.000 2.596 196 S HA 0.046 4.515 4.470 -0.002 0.000 0.260 196 S C 1.444 176.032 174.600 -0.021 0.000 1.336 196 S CA 0.121 58.311 58.200 -0.017 0.000 0.993 196 S CB 0.855 64.045 63.200 -0.016 0.000 0.923 196 S HN 0.651 nan 8.310 nan 0.000 0.567 197 S N 0.760 116.445 115.700 -0.024 0.000 2.374 197 S HA -0.214 4.254 4.470 -0.002 0.000 0.227 197 S C 1.867 176.449 174.600 -0.030 0.000 1.037 197 S CA 1.892 60.073 58.200 -0.031 0.000 1.024 197 S CB -0.757 62.424 63.200 -0.031 0.000 0.861 197 S HN 0.824 nan 8.310 nan 0.000 0.456 198 K N 0.394 120.779 120.400 -0.025 0.000 2.103 198 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 198 K C 2.042 178.631 176.600 -0.020 0.000 1.048 198 K CA 1.740 58.013 56.287 -0.022 0.000 0.930 198 K CB -0.187 32.301 32.500 -0.020 0.000 0.716 198 K HN 0.505 nan 8.250 nan 0.000 0.444 199 E N 0.329 120.518 120.200 -0.018 0.000 2.072 199 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 199 E C 2.071 178.665 176.600 -0.009 0.000 0.982 199 E CA 1.121 57.512 56.400 -0.015 0.000 0.803 199 E CB -0.029 29.663 29.700 -0.014 0.000 0.755 199 E HN 0.338 nan 8.360 nan 0.000 0.453 200 I N 0.974 121.534 120.570 -0.016 0.000 2.179 200 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 200 I C 2.521 178.629 176.117 -0.014 0.000 1.088 200 I CA 1.130 62.418 61.300 -0.019 0.000 1.357 200 I CB -0.109 37.867 38.000 -0.039 0.000 1.051 200 I HN 0.066 nan 8.210 nan 0.000 0.409 201 E N 1.056 121.240 120.200 -0.026 0.000 2.058 201 E HA -0.289 4.060 4.350 -0.002 0.000 0.194 201 E C 2.192 178.810 176.600 0.029 0.000 0.997 201 E CA 1.529 57.918 56.400 -0.017 0.000 0.801 201 E CB -0.069 29.612 29.700 -0.031 0.000 0.746 201 E HN 0.174 nan 8.360 nan 0.000 0.450 202 R N -0.250 120.257 120.500 0.013 0.000 2.075 202 R HA -0.096 4.243 4.340 -0.002 0.000 0.232 202 R C 2.232 178.547 176.300 0.026 0.000 1.126 202 R CA 1.288 57.396 56.100 0.013 0.000 0.963 202 R CB -0.703 29.592 30.300 -0.008 0.000 0.858 202 R HN 0.320 nan 8.270 nan 0.000 0.435 203 L N 0.484 121.725 121.223 0.029 0.000 2.017 203 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 203 L C 2.331 179.236 176.870 0.057 0.000 1.073 203 L CA 2.248 57.112 54.840 0.040 0.000 0.745 203 L CB -0.997 41.083 42.059 0.035 0.000 0.894 203 L HN 0.430 nan 8.230 nan 0.000 0.432 204 H N -0.151 118.900 119.070 -0.033 0.000 2.319 204 H HA -0.253 4.302 4.556 -0.002 0.000 0.299 204 H C 2.115 177.454 175.328 0.017 0.000 1.092 204 H CA 2.191 58.205 56.048 -0.056 0.000 1.302 204 H CB 0.037 29.679 29.762 -0.200 0.000 1.373 204 H HN 0.655 nan 8.280 nan 0.000 0.497 205 E N -0.010 120.215 120.200 0.043 0.000 2.085 205 E HA -0.176 4.172 4.350 -0.002 0.000 0.194 205 E C 2.002 178.595 176.600 -0.011 0.000 0.994 205 E CA 1.403 57.812 56.400 0.015 0.000 0.801 205 E CB 0.140 29.873 29.700 0.056 0.000 0.743 205 E HN 0.493 nan 8.360 nan 0.000 0.453 206 E N 0.130 120.341 120.200 0.018 0.000 2.158 206 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 206 E C 2.150 178.807 176.600 0.096 0.000 0.982 206 E CA 0.817 57.248 56.400 0.053 0.000 0.823 206 E CB -0.219 29.515 29.700 0.058 0.000 0.766 206 E HN 0.466 nan 8.360 nan 0.000 0.468 207 M N 0.342 119.998 119.600 0.094 0.000 2.080 207 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 207 M C 2.400 178.827 176.300 0.212 0.000 1.068 207 M CA 1.266 56.696 55.300 0.216 0.000 1.109 207 M CB -0.326 32.282 32.600 0.014 0.000 1.342 207 M HN -0.058 nan 8.290 nan 0.000 0.405 208 V N 0.238 120.169 119.914 0.029 0.000 2.343 208 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 208 V C 2.613 178.713 176.094 0.011 0.000 1.051 208 V CA 1.967 64.271 62.300 0.007 0.000 1.036 208 V CB -1.281 30.483 31.823 -0.098 0.000 0.654 208 V HN 0.526 nan 8.190 nan 0.000 0.451 209 A N -0.251 122.578 122.820 0.016 0.000 1.902 209 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 209 A C 2.408 179.996 177.584 0.008 0.000 1.181 209 A CA 2.552 54.602 52.037 0.021 0.000 0.623 209 A CB -1.003 18.021 19.000 0.040 0.000 0.818 209 A HN 0.497 nan 8.150 nan 0.000 0.443 210 T N 0.342 114.909 114.554 0.022 0.000 2.674 210 T HA -0.103 4.246 4.350 -0.002 0.000 0.265 210 T C 1.823 176.356 174.700 -0.279 0.000 1.039 210 T CA 1.468 63.545 62.100 -0.039 0.000 1.150 210 T CB -0.261 68.645 68.868 0.063 0.000 0.864 210 T HN 0.286 nan 8.240 nan 0.000 0.427 211 I N 1.293 121.673 120.570 -0.318 0.000 2.252 211 I HA -0.059 4.109 4.170 -0.002 0.000 0.245 211 I C 2.894 178.870 176.117 -0.235 0.000 1.102 211 I CA 1.385 62.417 61.300 -0.445 0.000 1.385 211 I CB -1.679 36.140 38.000 -0.302 0.000 1.064 211 I HN 0.325 nan 8.210 nan 0.000 0.414 212 G N 0.487 109.217 108.800 -0.115 0.000 2.418 212 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.217 212 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.217 212 G C 1.565 176.431 174.900 -0.057 0.000 1.158 212 G CA 0.501 45.564 45.100 -0.062 0.000 0.771 212 G HN 0.425 nan 8.290 nan 0.000 0.545 213 E N 0.450 120.618 120.200 -0.053 0.000 2.110 213 E HA -0.013 4.336 4.350 -0.002 0.000 0.193 213 E C 2.870 179.445 176.600 -0.041 0.000 0.988 213 E CA 0.787 57.169 56.400 -0.030 0.000 0.804 213 E CB -0.156 29.543 29.700 -0.003 0.000 0.745 213 E HN 0.425 nan 8.360 nan 0.000 0.458 214 A N 0.798 123.567 122.820 -0.085 0.000 1.968 214 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 214 A C 2.331 179.882 177.584 -0.054 0.000 1.169 214 A CA 0.818 52.816 52.037 -0.064 0.000 0.638 214 A CB -0.394 18.546 19.000 -0.100 0.000 0.812 214 A HN 0.214 nan 8.150 nan 0.000 0.446 215 V N -0.482 119.387 119.914 -0.076 0.000 2.809 215 V HA 0.064 4.183 4.120 -0.002 0.000 0.256 215 V C 1.862 177.937 176.094 -0.031 0.000 1.080 215 V CA 1.584 63.853 62.300 -0.052 0.000 1.102 215 V CB -0.841 30.945 31.823 -0.062 0.000 0.705 215 V HN 0.694 nan 8.190 nan 0.000 0.475 239 L N 1.863 122.952 121.223 -0.223 0.000 2.370 239 L HA 0.482 4.821 4.340 -0.002 0.000 0.266 239 L C 0.455 177.145 176.870 -0.299 0.000 1.002 239 L CA -0.833 53.896 54.840 -0.184 0.000 0.818 239 L CB 2.186 44.206 42.059 -0.066 0.000 1.325 239 L HN 0.866 nan 8.230 nan 0.000 0.418 240 Y N 0.864 121.087 120.300 -0.129 0.000 2.343 240 Y HA -0.047 4.501 4.550 -0.002 0.000 0.294 240 Y C 1.769 177.415 175.900 -0.423 0.000 1.122 240 Y CA 1.170 59.058 58.100 -0.354 0.000 1.173 240 Y CB 0.450 38.527 38.460 -0.638 0.000 1.077 240 Y HN 0.464 nan 8.280 nan 0.000 0.542 241 V N -5.078 114.763 119.914 -0.122 0.000 3.251 241 V HA 0.182 4.300 4.120 -0.002 0.000 0.239 241 V C 0.021 176.048 176.094 -0.111 0.000 1.332 241 V CA -0.355 61.881 62.300 -0.107 0.000 1.224 241 V CB -0.848 30.963 31.823 -0.020 0.000 1.004 241 V HN 0.067 nan 8.190 nan 0.000 0.464 242 Y N 3.721 123.901 120.300 -0.201 0.000 2.650 242 Y HA 0.462 5.011 4.550 -0.002 0.000 0.331 242 Y C 1.462 177.028 175.900 -0.557 0.000 1.165 242 Y CA 1.392 59.208 58.100 -0.474 0.000 1.473 242 Y CB 0.381 38.680 38.460 -0.267 0.000 1.224 242 Y HN 0.644 nan 8.280 nan 0.000 0.533 243 G N 5.040 112.917 108.800 -1.538 0.000 2.168 243 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.263 243 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.263 243 G C 1.055 175.759 174.900 -0.327 0.000 0.977 243 G CA 0.519 45.178 45.100 -0.735 0.000 0.659 243 G HN 0.696 nan 8.290 nan 0.000 0.533 244 R N 0.387 120.720 120.500 -0.279 0.000 2.427 244 R HA 0.100 4.439 4.340 -0.002 0.000 0.262 244 R C 1.150 177.393 176.300 -0.095 0.000 0.943 244 R CA 0.200 56.211 56.100 -0.149 0.000 1.081 244 R CB 0.200 30.417 30.300 -0.138 0.000 1.166 244 R HN 0.730 nan 8.270 nan 0.000 0.534 245 Q N 0.629 120.395 119.800 -0.057 0.000 2.283 245 Q HA -0.031 4.307 4.340 -0.002 0.000 0.301 245 Q C 0.685 176.651 176.000 -0.056 0.000 1.063 245 Q CA 1.495 57.272 55.803 -0.044 0.000 0.952 245 Q CB 0.598 29.328 28.738 -0.013 0.000 1.166 245 Q HN 0.357 nan 8.270 nan 0.000 0.381 246 G N 2.986 111.749 108.800 -0.062 0.000 2.284 246 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.247 246 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.247 246 G C 0.032 174.905 174.900 -0.044 0.000 1.012 246 G CA 0.183 45.253 45.100 -0.050 0.000 0.618 246 G HN 0.695 nan 8.290 nan 0.000 0.521 247 N N 1.917 120.587 118.700 -0.050 0.000 2.495 247 N HA 0.519 5.257 4.740 -0.002 0.000 0.280 247 N C -2.720 172.767 175.510 -0.039 0.000 1.168 247 N CA -1.220 51.803 53.050 -0.044 0.000 0.978 247 N CB 1.221 39.677 38.487 -0.052 0.000 1.191 247 N HN 0.137 nan 8.380 nan 0.000 0.497 248 P HA 0.046 nan 4.420 nan 0.000 0.275 248 P C 0.217 177.513 177.300 -0.007 0.000 1.227 248 P CA -0.419 62.675 63.100 -0.010 0.000 0.781 248 P CB 0.390 32.091 31.700 0.002 0.000 0.906 249 C N 4.481 123.788 119.300 0.012 0.000 2.611 249 C HA 0.018 4.477 4.460 -0.002 0.000 0.416 249 C C 1.964 177.001 174.990 0.079 0.000 1.366 249 C CA 0.192 59.233 59.018 0.037 0.000 1.761 249 C CB -1.124 26.681 27.740 0.108 0.000 2.619 249 C HN 0.572 nan 8.230 nan 0.000 0.606 250 K N 2.937 123.404 120.400 0.112 0.000 2.365 250 K HA -0.002 4.317 4.320 -0.002 0.000 0.199 250 K C 1.937 178.661 176.600 0.207 0.000 1.045 250 K CA 1.005 57.386 56.287 0.157 0.000 0.962 250 K CB 0.104 32.724 32.500 0.200 0.000 0.759 250 K HN 0.654 nan 8.250 nan 0.000 0.469 251 R N -0.369 120.282 120.500 0.252 0.000 2.195 251 R HA 0.065 4.404 4.340 -0.002 0.000 0.197 251 R C 2.146 178.529 176.300 0.139 0.000 0.990 251 R CA 1.072 57.298 56.100 0.211 0.000 1.048 251 R CB 0.243 30.690 30.300 0.246 0.000 0.997 251 R HN 0.342 nan 8.270 nan 0.000 0.502 252 C N -3.223 116.159 119.300 0.137 0.000 3.882 252 C HA 0.534 4.992 4.460 -0.002 0.000 0.340 252 C C 1.453 176.486 174.990 0.072 0.000 1.563 252 C CA 0.228 59.301 59.018 0.092 0.000 1.870 252 C CB 0.663 28.457 27.740 0.089 0.000 2.795 252 C HN 0.575 nan 8.230 nan 0.000 0.692 253 G N 1.385 110.229 108.800 0.073 0.000 2.199 253 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.254 253 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.254 253 G C 0.077 174.999 174.900 0.036 0.000 0.982 253 G CA 0.581 45.709 45.100 0.047 0.000 0.632 253 G HN 0.699 nan 8.290 nan 0.000 0.529 254 T N 3.543 118.125 114.554 0.046 0.000 2.916 254 T HA 0.434 4.782 4.350 -0.002 0.000 0.303 254 T C -2.068 172.639 174.700 0.012 0.000 1.025 254 T CA -0.155 61.965 62.100 0.033 0.000 1.142 254 T CB 1.261 70.158 68.868 0.050 0.000 0.947 254 T HN 0.112 nan 8.240 nan 0.000 0.544 255 P HA 0.084 nan 4.420 nan 0.000 0.263 255 P C -0.013 177.247 177.300 -0.067 0.000 1.195 255 P CA -0.375 62.704 63.100 -0.034 0.000 0.762 255 P CB 0.185 31.864 31.700 -0.035 0.000 0.799 256 I N 3.379 123.899 120.570 -0.083 0.000 2.752 256 I HA 0.030 4.199 4.170 -0.002 0.000 0.287 256 I C 1.193 177.190 176.117 -0.201 0.000 1.188 256 I CA 0.444 61.661 61.300 -0.138 0.000 1.427 256 I CB -0.508 37.427 38.000 -0.108 0.000 1.365 256 I HN 0.420 nan 8.210 nan 0.000 0.585 257 E N 4.845 124.806 120.200 -0.398 0.000 2.281 257 E HA 0.520 4.868 4.350 -0.002 0.000 0.262 257 E C -0.654 175.703 176.600 -0.405 0.000 0.933 257 E CA -1.043 55.101 56.400 -0.427 0.000 0.809 257 E CB 2.651 32.023 29.700 -0.547 0.000 1.242 257 E HN 0.345 nan 8.360 nan 0.000 0.418 258 K N 1.300 121.578 120.400 -0.204 0.000 2.426 258 K HA 0.380 4.699 4.320 -0.002 0.000 0.254 258 K C -1.086 175.493 176.600 -0.035 0.000 0.936 258 K CA -0.245 55.944 56.287 -0.162 0.000 0.801 258 K CB 1.547 33.932 32.500 -0.191 0.000 1.139 258 K HN 0.712 nan 8.250 nan 0.000 0.424 259 T N -1.482 113.097 114.554 0.042 0.000 2.693 259 T HA 0.505 4.854 4.350 -0.002 0.000 0.278 259 T C -0.755 173.943 174.700 -0.003 0.000 0.994 259 T CA -0.765 61.370 62.100 0.058 0.000 1.033 259 T CB 1.252 70.207 68.868 0.144 0.000 1.342 259 T HN 0.151 nan 8.240 nan 0.000 0.538 260 V N 1.145 121.063 119.914 0.006 0.000 2.384 260 V HA 0.684 4.803 4.120 -0.002 0.000 0.287 260 V C -0.749 175.348 176.094 0.005 0.000 1.020 260 V CA -0.584 61.716 62.300 0.000 0.000 0.850 260 V CB 1.171 32.996 31.823 0.002 0.000 0.987 260 V HN 0.800 nan 8.190 nan 0.000 0.436 261 V N 3.636 123.556 119.914 0.010 0.000 2.623 261 V HA 0.704 4.823 4.120 -0.002 0.000 0.304 261 V C 0.441 176.551 176.094 0.027 0.000 1.054 261 V CA -0.123 62.183 62.300 0.010 0.000 0.882 261 V CB 1.460 33.282 31.823 -0.001 0.000 1.002 261 V HN 1.295 nan 8.190 nan 0.000 0.424 262 A N 3.673 126.508 122.820 0.024 0.000 2.822 262 A HA 0.050 4.369 4.320 -0.002 0.000 0.287 262 A C 1.507 179.114 177.584 0.039 0.000 1.479 262 A CA 1.297 53.354 52.037 0.033 0.000 0.779 262 A CB -1.564 17.462 19.000 0.042 0.000 1.022 262 A HN 2.767 nan 8.150 nan 0.000 0.532 263 G N -1.861 106.958 108.800 0.032 0.000 2.356 263 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.296 263 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.296 263 G C 0.047 174.973 174.900 0.044 0.000 1.022 263 G CA 1.048 46.169 45.100 0.034 0.000 0.961 263 G HN 1.225 nan 8.290 nan 0.000 0.510 264 R N -0.974 119.554 120.500 0.046 0.000 2.740 264 R HA 0.583 4.922 4.340 -0.002 0.000 0.273 264 R C 0.514 176.838 176.300 0.041 0.000 0.998 264 R CA -0.309 55.829 56.100 0.064 0.000 0.900 264 R CB 1.313 31.669 30.300 0.094 0.000 1.223 264 R HN 0.508 nan 8.270 nan 0.000 0.466 265 G N 1.007 109.834 108.800 0.046 0.000 2.313 265 G HA2 0.251 4.209 3.960 -0.002 0.000 0.250 265 G HA3 0.251 4.209 3.960 -0.002 0.000 0.250 265 G C -0.594 174.240 174.900 -0.110 0.000 1.281 265 G CA 0.426 45.491 45.100 -0.058 0.000 0.917 265 G HN 0.332 nan 8.290 nan 0.000 0.501 266 T N 2.438 116.827 114.554 -0.274 0.000 2.879 266 T HA 0.440 4.788 4.350 -0.002 0.000 0.290 266 T C -0.905 173.680 174.700 -0.192 0.000 0.993 266 T CA -0.461 61.578 62.100 -0.101 0.000 0.975 266 T CB 1.209 70.105 68.868 0.046 0.000 0.981 266 T HN 0.626 nan 8.240 nan 0.000 0.439 267 H N 2.121 121.317 119.070 0.210 0.000 2.529 267 H HA 0.657 5.211 4.556 -0.002 0.000 0.348 267 H C -0.818 174.668 175.328 0.264 0.000 1.079 267 H CA -0.705 55.414 56.048 0.119 0.000 1.198 267 H CB 1.228 30.977 29.762 -0.022 0.000 1.521 267 H HN 0.787 nan 8.280 nan 0.000 0.514 268 Y N -1.048 119.348 120.300 0.160 0.000 2.641 268 Y HA 0.428 4.977 4.550 -0.002 0.000 0.333 268 Y C -1.338 174.658 175.900 0.160 0.000 1.174 268 Y CA -1.537 56.670 58.100 0.179 0.000 1.057 268 Y CB 0.508 39.057 38.460 0.149 0.000 1.322 268 Y HN 0.796 nan 8.280 nan 0.000 0.457 269 C N 5.452 124.945 119.300 0.323 0.000 2.303 269 C HA 0.493 4.951 4.460 -0.002 0.000 0.341 269 C C -1.174 173.999 174.990 0.304 0.000 1.244 269 C CA -1.964 57.197 59.018 0.238 0.000 1.765 269 C CB 0.445 28.417 27.740 0.388 0.000 2.379 269 C HN 0.743 nan 8.230 nan 0.000 0.530 270 P HA -0.049 nan 4.420 nan 0.000 0.233 270 P C 1.239 178.635 177.300 0.161 0.000 1.167 270 P CA 0.927 64.187 63.100 0.268 0.000 0.770 270 P CB 0.029 31.855 31.700 0.209 0.000 0.837 271 R N -0.485 120.093 120.500 0.130 0.000 2.087 271 R HA 0.050 4.389 4.340 -0.002 0.000 0.216 271 R C 1.988 178.331 176.300 0.072 0.000 1.114 271 R CA 0.999 57.152 56.100 0.089 0.000 1.002 271 R CB -0.689 29.656 30.300 0.074 0.000 0.903 271 R HN 0.026 nan 8.270 nan 0.000 0.445 272 C N 1.085 120.439 119.300 0.090 0.000 2.435 272 C HA 0.036 4.495 4.460 -0.002 0.000 0.279 272 C C 0.787 175.751 174.990 -0.044 0.000 1.321 272 C CA 0.324 59.338 59.018 -0.006 0.000 1.752 272 C CB -0.645 27.055 27.740 -0.067 0.000 1.959 272 C HN 0.499 nan 8.230 nan 0.000 0.500 273 Q N 0.572 120.404 119.800 0.053 0.000 2.256 273 Q HA 0.503 4.842 4.340 -0.002 0.000 0.257 273 Q C -0.137 175.888 176.000 0.042 0.000 0.936 273 Q CA -0.170 55.660 55.803 0.045 0.000 0.903 273 Q CB 1.226 30.047 28.738 0.138 0.000 1.263 273 Q HN 0.362 nan 8.270 nan 0.000 0.440 274 R N 0.000 120.504 120.500 0.007 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 274 R CA 0.000 56.101 56.100 0.001 0.000 0.921 274 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535