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 3gpx_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 0.000 177.288 177.300 -0.020 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 E N 0.385 120.575 120.200 -0.017 0.000 2.322 3 E HA 0.193 4.534 4.350 -0.015 0.000 0.257 3 E C 1.104 177.707 176.600 0.005 0.000 1.155 3 E CA -0.702 55.699 56.400 0.001 0.000 0.936 3 E CB 1.439 31.156 29.700 0.029 0.000 1.130 3 E HN 0.591 nan 8.360 nan 0.000 0.465 4 L N 1.708 122.930 121.223 -0.002 0.000 2.021 4 L HA -0.191 4.140 4.340 -0.015 0.000 0.215 4 L C -0.907 175.929 176.870 -0.057 0.000 1.074 4 L CA 1.902 56.710 54.840 -0.053 0.000 0.760 4 L CB -0.944 41.060 42.059 -0.093 0.000 0.889 4 L HN 0.375 nan 8.230 nan 0.000 0.433 5 P HA -0.159 nan 4.420 nan 0.000 0.217 5 P C 1.069 178.356 177.300 -0.023 0.000 1.150 5 P CA 1.506 64.570 63.100 -0.060 0.000 0.832 5 P CB 0.033 31.694 31.700 -0.065 0.000 0.787 6 E N -0.817 119.382 120.200 -0.001 0.000 2.107 6 E HA -0.090 4.252 4.350 -0.015 0.000 0.191 6 E C 1.933 178.536 176.600 0.004 0.000 0.982 6 E CA 0.823 57.227 56.400 0.006 0.000 0.809 6 E CB -0.573 29.134 29.700 0.012 0.000 0.756 6 E HN 0.023 nan 8.360 nan 0.000 0.459 7 V N 1.398 121.306 119.914 -0.010 0.000 2.343 7 V HA -0.244 3.867 4.120 -0.015 0.000 0.247 7 V C 2.330 178.413 176.094 -0.019 0.000 1.051 7 V CA 1.939 64.232 62.300 -0.012 0.000 1.036 7 V CB -0.402 31.392 31.823 -0.048 0.000 0.654 7 V HN 0.200 nan 8.190 nan 0.000 0.451 8 E N 0.647 120.829 120.200 -0.029 0.000 2.085 8 E HA -0.199 4.143 4.350 -0.015 0.000 0.194 8 E C 2.191 178.776 176.600 -0.025 0.000 0.994 8 E CA 2.139 58.519 56.400 -0.033 0.000 0.801 8 E CB -0.563 29.114 29.700 -0.038 0.000 0.743 8 E HN 0.577 nan 8.360 nan 0.000 0.453 9 T N 0.511 115.056 114.554 -0.014 0.000 2.746 9 T HA -0.094 4.247 4.350 -0.015 0.000 0.267 9 T C 1.903 176.606 174.700 0.005 0.000 1.039 9 T CA 1.440 63.538 62.100 -0.004 0.000 1.142 9 T CB -0.268 68.602 68.868 0.003 0.000 0.866 9 T HN 0.162 nan 8.240 nan 0.000 0.444 10 I N 0.625 121.206 120.570 0.018 0.000 2.179 10 I HA -0.178 3.983 4.170 -0.015 0.000 0.242 10 I C 2.841 178.952 176.117 -0.010 0.000 1.088 10 I CA 1.233 62.556 61.300 0.039 0.000 1.357 10 I CB -0.375 37.680 38.000 0.093 0.000 1.051 10 I HN 0.125 nan 8.210 nan 0.000 0.409 11 R N 1.137 121.609 120.500 -0.048 0.000 2.094 11 R HA -0.240 4.092 4.340 -0.015 0.000 0.239 11 R C 2.517 178.767 176.300 -0.083 0.000 1.137 11 R CA 1.980 58.016 56.100 -0.106 0.000 0.943 11 R CB -0.304 29.934 30.300 -0.104 0.000 0.850 11 R HN 0.251 nan 8.270 nan 0.000 0.433 12 R N -0.156 120.314 120.500 -0.050 0.000 2.092 12 R HA -0.095 4.236 4.340 -0.015 0.000 0.231 12 R C 2.181 178.465 176.300 -0.027 0.000 1.119 12 R CA 2.037 58.114 56.100 -0.039 0.000 0.970 12 R CB -0.159 30.125 30.300 -0.027 0.000 0.864 12 R HN 0.479 nan 8.270 nan 0.000 0.440 13 T N -1.439 113.107 114.554 -0.013 0.000 2.978 13 T HA -0.057 4.284 4.350 -0.015 0.000 0.262 13 T C 1.764 176.469 174.700 0.008 0.000 1.063 13 T CA 0.458 62.560 62.100 0.003 0.000 1.140 13 T CB -0.097 68.783 68.868 0.019 0.000 0.886 13 T HN 0.156 nan 8.240 nan 0.000 0.470 14 L N 0.642 121.867 121.223 0.004 0.000 2.131 14 L HA 0.319 4.651 4.340 -0.015 0.000 0.206 14 L C 2.209 179.072 176.870 -0.012 0.000 1.087 14 L CA 1.014 55.864 54.840 0.018 0.000 0.767 14 L CB -1.004 41.068 42.059 0.021 0.000 0.917 14 L HN 0.270 nan 8.230 nan 0.000 0.441 15 L N 1.282 122.473 121.223 -0.053 0.000 1.997 15 L HA -0.148 4.183 4.340 -0.015 0.000 0.216 15 L C -0.608 176.233 176.870 -0.048 0.000 1.074 15 L CA 2.449 57.250 54.840 -0.065 0.000 0.763 15 L CB -1.977 40.033 42.059 -0.081 0.000 0.890 15 L HN 0.249 nan 8.230 nan 0.000 0.434 16 P HA -0.158 nan 4.420 nan 0.000 0.222 16 P C 1.930 179.207 177.300 -0.037 0.000 1.147 16 P CA 1.431 64.510 63.100 -0.035 0.000 0.790 16 P CB -0.102 31.585 31.700 -0.023 0.000 0.780 17 L N -0.704 120.505 121.223 -0.022 0.000 2.478 17 L HA 0.067 4.398 4.340 -0.015 0.000 0.223 17 L C 2.336 179.170 176.870 -0.061 0.000 1.140 17 L CA 0.852 55.684 54.840 -0.013 0.000 0.842 17 L CB -0.478 41.602 42.059 0.035 0.000 0.953 17 L HN 0.011 nan 8.230 nan 0.000 0.452 18 I N -6.021 114.492 120.570 -0.096 0.000 4.592 18 I HA 0.191 4.352 4.170 -0.015 0.000 0.329 18 I C 0.841 176.809 176.117 -0.249 0.000 1.309 18 I CA -0.293 60.869 61.300 -0.230 0.000 1.243 18 I CB 0.597 38.542 38.000 -0.091 0.000 1.241 18 I HN -0.198 nan 8.210 nan 0.000 0.434 19 V N 4.094 123.925 119.914 -0.139 0.000 2.694 19 V HA 0.312 4.423 4.120 -0.015 0.000 0.306 19 V C 1.518 177.534 176.094 -0.131 0.000 1.054 19 V CA 1.799 64.031 62.300 -0.112 0.000 1.161 19 V CB 0.223 32.002 31.823 -0.073 0.000 0.916 19 V HN 0.840 nan 8.190 nan 0.000 0.490 20 G N 4.489 113.222 108.800 -0.112 0.000 2.184 20 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.264 20 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.264 20 G C 0.282 175.105 174.900 -0.128 0.000 0.975 20 G CA 0.548 45.591 45.100 -0.095 0.000 0.642 20 G HN 0.737 nan 8.290 nan 0.000 0.536 21 K N 0.815 121.068 120.400 -0.245 0.000 2.185 21 K HA 0.511 4.822 4.320 -0.015 0.000 0.271 21 K C -0.159 176.366 176.600 -0.124 0.000 1.013 21 K CA 0.050 56.141 56.287 -0.326 0.000 0.943 21 K CB 0.923 32.867 32.500 -0.926 0.000 0.998 21 K HN 0.103 nan 8.250 nan 0.000 0.468 22 T N 2.636 117.224 114.554 0.057 0.000 2.794 22 T HA 0.354 4.695 4.350 -0.015 0.000 0.280 22 T C 0.374 175.277 174.700 0.339 0.000 0.987 22 T CA -0.677 61.518 62.100 0.160 0.000 0.993 22 T CB 0.604 69.528 68.868 0.093 0.000 0.939 22 T HN 0.338 nan 8.240 nan 0.000 0.449 23 I N 2.907 123.655 120.570 0.297 0.000 2.517 23 I HA 0.109 4.270 4.170 -0.015 0.000 0.285 23 I C 1.493 177.679 176.117 0.116 0.000 1.106 23 I CA 0.190 61.622 61.300 0.220 0.000 1.402 23 I CB 0.792 38.878 38.000 0.143 0.000 1.399 23 I HN 0.812 nan 8.210 nan 0.000 0.535 24 E N 3.339 123.586 120.200 0.079 0.000 2.340 24 E HA 0.019 4.361 4.350 -0.015 0.000 0.198 24 E C -0.230 176.376 176.600 0.011 0.000 0.961 24 E CA 0.274 56.702 56.400 0.047 0.000 0.905 24 E CB 0.687 30.421 29.700 0.055 0.000 0.884 24 E HN 0.671 nan 8.360 nan 0.000 0.491 25 D N -1.094 119.296 120.400 -0.017 0.000 2.623 25 D HA 0.273 4.904 4.640 -0.015 0.000 0.241 25 D C -1.791 174.461 176.300 -0.079 0.000 1.241 25 D CA -0.535 53.441 54.000 -0.040 0.000 0.788 25 D CB 2.398 43.176 40.800 -0.037 0.000 1.413 25 D HN -0.141 nan 8.370 nan 0.000 0.429 26 V N 2.822 122.675 119.914 -0.103 0.000 2.525 26 V HA 0.561 4.672 4.120 -0.015 0.000 0.299 26 V C -0.287 175.663 176.094 -0.240 0.000 1.034 26 V CA -0.703 61.478 62.300 -0.198 0.000 0.863 26 V CB 1.794 33.543 31.823 -0.123 0.000 0.999 26 V HN 0.403 nan 8.190 nan 0.000 0.423 27 R N 4.975 125.260 120.500 -0.359 0.000 2.445 27 R HA 0.748 5.079 4.340 -0.015 0.000 0.308 27 R C -1.260 174.535 176.300 -0.841 0.000 0.961 27 R CA -0.618 55.180 56.100 -0.502 0.000 0.862 27 R CB 2.356 32.443 30.300 -0.354 0.000 1.144 27 R HN 0.589 nan 8.270 nan 0.000 0.447 28 I N 3.381 123.443 120.570 -0.847 0.000 2.410 28 I HA 0.231 4.392 4.170 -0.015 0.000 0.286 28 I C -0.227 175.497 176.117 -0.656 0.000 1.009 28 I CA -0.381 60.516 61.300 -0.673 0.000 1.111 28 I CB 1.306 39.083 38.000 -0.371 0.000 1.262 28 I HN 0.610 nan 8.210 nan 0.000 0.443 29 F N 4.172 124.170 119.950 0.080 0.000 2.720 29 F HA 0.178 4.697 4.527 -0.014 0.000 0.301 29 F C 0.556 176.530 175.800 0.289 0.000 1.103 29 F CA -0.359 57.731 58.000 0.151 0.000 1.291 29 F CB 0.353 39.448 39.000 0.158 0.000 1.086 29 F HN 0.432 nan 8.300 nan 0.000 0.592 30 W N 3.312 124.675 121.300 0.105 0.000 2.533 30 W HA 0.269 4.920 4.660 -0.016 0.000 0.291 30 W C -2.485 173.983 176.519 -0.084 0.000 1.013 30 W CA -1.826 55.520 57.345 0.002 0.000 1.436 30 W CB 1.646 31.047 29.460 -0.099 0.000 1.291 30 W HN -0.139 nan 8.180 nan 0.000 0.396 31 P HA -0.169 nan 4.420 nan 0.000 0.219 31 P C 1.257 178.305 177.300 -0.420 0.000 1.146 31 P CA 1.607 64.466 63.100 -0.403 0.000 0.808 31 P CB 0.367 31.835 31.700 -0.387 0.000 0.779 32 N N -0.659 117.688 118.700 -0.588 0.000 2.443 32 N HA -0.091 4.640 4.740 -0.015 0.000 0.184 32 N C 1.504 176.939 175.510 -0.125 0.000 1.037 32 N CA 0.699 53.552 53.050 -0.328 0.000 0.896 32 N CB -0.592 37.736 38.487 -0.264 0.000 0.959 32 N HN 0.138 nan 8.380 nan 0.000 0.442 33 I N 0.729 121.272 120.570 -0.046 0.000 2.286 33 I HA -0.129 4.032 4.170 -0.015 0.000 0.248 33 I C 0.516 176.511 176.117 -0.204 0.000 1.115 33 I CA 0.537 61.824 61.300 -0.022 0.000 1.392 33 I CB -0.679 37.354 38.000 0.055 0.000 1.065 33 I HN -0.039 nan 8.210 nan 0.000 0.418 34 I N 2.241 122.600 120.570 -0.351 0.000 2.436 34 I HA 0.059 4.220 4.170 -0.015 0.000 0.289 34 I C 1.443 177.338 176.117 -0.370 0.000 1.083 34 I CA 0.350 61.340 61.300 -0.516 0.000 1.372 34 I CB 0.627 38.198 38.000 -0.715 0.000 1.408 34 I HN 0.139 nan 8.210 nan 0.000 0.516 35 R N 3.598 123.851 120.500 -0.412 0.000 2.250 35 R HA 0.192 4.524 4.340 -0.015 0.000 0.194 35 R C 0.363 176.500 176.300 -0.271 0.000 0.927 35 R CA 0.427 56.275 56.100 -0.420 0.000 1.052 35 R CB 0.162 29.998 30.300 -0.773 0.000 1.055 35 R HN 0.621 nan 8.270 nan 0.000 0.537 36 H N 0.248 119.113 119.070 -0.342 0.000 3.026 36 H HA 0.314 4.864 4.556 -0.010 0.000 0.352 36 H C -2.778 172.504 175.328 -0.076 0.000 1.090 36 H CA -1.928 54.012 56.048 -0.180 0.000 1.268 36 H CB 2.937 32.579 29.762 -0.199 0.000 1.816 36 H HN -0.225 nan 8.280 nan 0.000 0.518 37 P HA -0.027 nan 4.420 nan 0.000 0.269 37 P C 0.994 178.079 177.300 -0.357 0.000 1.211 37 P CA -0.001 62.625 63.100 -0.789 0.000 0.781 37 P CB 0.878 32.347 31.700 -0.384 0.000 0.877 38 R N -0.276 120.057 120.500 -0.278 0.000 2.120 38 R HA -0.098 4.233 4.340 -0.015 0.000 0.234 38 R C 0.794 177.002 176.300 -0.153 0.000 1.123 38 R CA 1.394 57.397 56.100 -0.161 0.000 0.975 38 R CB -1.186 29.057 30.300 -0.095 0.000 0.866 38 R HN 0.667 nan 8.270 nan 0.000 0.446 39 D N -0.397 119.920 120.400 -0.138 0.000 2.316 39 D HA 0.076 4.707 4.640 -0.015 0.000 0.245 39 D C 1.050 177.287 176.300 -0.105 0.000 1.171 39 D CA 0.378 54.309 54.000 -0.115 0.000 0.856 39 D CB 1.419 42.167 40.800 -0.088 0.000 1.090 39 D HN 0.211 nan 8.370 nan 0.000 0.476 40 S N 3.079 118.695 115.700 -0.140 0.000 2.419 40 S HA -0.177 4.284 4.470 -0.015 0.000 0.233 40 S C 1.374 175.949 174.600 -0.042 0.000 1.016 40 S CA 0.766 58.880 58.200 -0.144 0.000 0.974 40 S CB -0.207 62.851 63.200 -0.236 0.000 0.786 40 S HN 0.620 nan 8.310 nan 0.000 0.492 41 E N 1.643 121.810 120.200 -0.055 0.000 2.106 41 E HA -0.028 4.313 4.350 -0.015 0.000 0.192 41 E C 2.408 179.004 176.600 -0.006 0.000 0.984 41 E CA 0.971 57.352 56.400 -0.033 0.000 0.806 41 E CB -0.372 29.300 29.700 -0.046 0.000 0.750 41 E HN 0.738 nan 8.360 nan 0.000 0.458 42 A N 1.124 123.938 122.820 -0.010 0.000 1.898 42 A HA -0.159 4.152 4.320 -0.015 0.000 0.216 42 A C 1.953 179.551 177.584 0.023 0.000 1.181 42 A CA 0.849 52.879 52.037 -0.012 0.000 0.620 42 A CB -0.727 18.246 19.000 -0.046 0.000 0.819 42 A HN 0.332 nan 8.150 nan 0.000 0.442 43 F N 1.125 121.004 119.950 -0.119 0.000 2.069 43 F HA -0.172 4.346 4.527 -0.016 0.000 0.298 43 F C 2.508 178.271 175.800 -0.062 0.000 1.113 43 F CA 1.707 59.649 58.000 -0.098 0.000 1.214 43 F CB -0.320 38.611 39.000 -0.116 0.000 0.978 43 F HN 0.255 nan 8.300 nan 0.000 0.474 44 A N 0.424 123.374 122.820 0.217 0.000 1.877 44 A HA -0.080 4.231 4.320 -0.015 0.000 0.216 44 A C 2.372 179.938 177.584 -0.031 0.000 1.186 44 A CA 1.819 53.897 52.037 0.069 0.000 0.620 44 A CB -1.609 17.413 19.000 0.036 0.000 0.822 44 A HN 0.553 nan 8.150 nan 0.000 0.443 45 A N 0.684 123.489 122.820 -0.024 0.000 1.933 45 A HA -0.170 4.141 4.320 -0.015 0.000 0.218 45 A C 2.228 179.784 177.584 -0.046 0.000 1.175 45 A CA 1.695 53.713 52.037 -0.031 0.000 0.628 45 A CB -0.518 18.467 19.000 -0.024 0.000 0.814 45 A HN 0.722 nan 8.150 nan 0.000 0.444 46 R N -0.855 119.602 120.500 -0.072 0.000 2.148 46 R HA 0.093 4.424 4.340 -0.015 0.000 0.223 46 R C 1.708 177.953 176.300 -0.091 0.000 1.088 46 R CA 1.515 57.569 56.100 -0.077 0.000 0.985 46 R CB -0.422 29.826 30.300 -0.087 0.000 0.880 46 R HN 0.474 nan 8.270 nan 0.000 0.451 47 M N 1.089 120.612 119.600 -0.128 0.000 2.447 47 M HA 0.155 4.626 4.480 -0.015 0.000 0.264 47 M C 0.545 176.827 176.300 -0.030 0.000 1.095 47 M CA 0.487 55.724 55.300 -0.104 0.000 1.125 47 M CB 0.088 32.599 32.600 -0.147 0.000 1.389 47 M HN 0.020 nan 8.290 nan 0.000 0.459 48 I N 1.221 121.777 120.570 -0.023 0.000 2.752 48 I HA -0.068 4.094 4.170 -0.015 0.000 0.289 48 I C 1.370 177.494 176.117 0.011 0.000 1.197 48 I CA 0.803 62.105 61.300 0.003 0.000 1.432 48 I CB 0.136 38.134 38.000 -0.004 0.000 1.359 48 I HN 0.601 nan 8.210 nan 0.000 0.571 49 G N 4.034 112.853 108.800 0.031 0.000 2.217 49 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.246 49 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.246 49 G C 0.231 175.151 174.900 0.033 0.000 0.990 49 G CA -0.434 44.684 45.100 0.031 0.000 0.627 49 G HN 0.610 nan 8.290 nan 0.000 0.522 50 Q N 0.976 120.796 119.800 0.033 0.000 2.293 50 Q HA 0.527 4.858 4.340 -0.015 0.000 0.251 50 Q C -0.318 175.715 176.000 0.055 0.000 0.930 50 Q CA 0.297 56.118 55.803 0.031 0.000 0.893 50 Q CB 1.071 29.816 28.738 0.011 0.000 1.215 50 Q HN 0.229 nan 8.270 nan 0.000 0.425 51 T N 1.305 115.880 114.554 0.036 0.000 2.867 51 T HA 0.278 4.619 4.350 -0.015 0.000 0.282 51 T C -0.130 174.581 174.700 0.017 0.000 1.000 51 T CA -0.643 61.474 62.100 0.028 0.000 1.042 51 T CB 1.129 70.002 68.868 0.007 0.000 0.973 51 T HN 0.264 nan 8.240 nan 0.000 0.465 52 V N 5.031 124.947 119.914 0.003 0.000 2.521 52 V HA 0.166 4.277 4.120 -0.015 0.000 0.286 52 V C 1.219 177.300 176.094 -0.020 0.000 1.034 52 V CA 0.001 62.301 62.300 0.000 0.000 1.045 52 V CB 0.624 32.434 31.823 -0.021 0.000 0.974 52 V HN 0.750 nan 8.190 nan 0.000 0.480 53 R N 2.985 123.482 120.500 -0.006 0.000 2.316 53 R HA 0.387 4.718 4.340 -0.015 0.000 0.201 53 R C 0.643 176.927 176.300 -0.025 0.000 0.888 53 R CA 0.699 56.789 56.100 -0.017 0.000 1.041 53 R CB 1.021 31.315 30.300 -0.009 0.000 1.115 53 R HN 0.817 nan 8.270 nan 0.000 0.559 54 G N 0.332 109.117 108.800 -0.025 0.000 2.506 54 G HA2 0.474 4.425 3.960 -0.015 0.000 0.292 54 G HA3 0.474 4.425 3.960 -0.015 0.000 0.292 54 G C -2.245 172.601 174.900 -0.090 0.000 1.425 54 G CA -0.483 44.587 45.100 -0.051 0.000 0.788 54 G HN -0.019 nan 8.290 nan 0.000 0.490 55 L N 0.213 121.352 121.223 -0.140 0.000 2.580 55 L HA 0.639 4.970 4.340 -0.015 0.000 0.266 55 L C -0.602 176.148 176.870 -0.200 0.000 0.955 55 L CA -0.530 54.150 54.840 -0.268 0.000 0.886 55 L CB 1.618 43.452 42.059 -0.375 0.000 1.263 55 L HN 0.724 nan 8.230 nan 0.000 0.406 56 E N 3.353 123.446 120.200 -0.178 0.000 2.299 56 E HA 0.636 4.977 4.350 -0.015 0.000 0.260 56 E C -1.143 175.399 176.600 -0.097 0.000 0.944 56 E CA -1.099 55.237 56.400 -0.106 0.000 0.815 56 E CB 2.580 32.245 29.700 -0.058 0.000 1.252 56 E HN 0.443 nan 8.360 nan 0.000 0.418 57 R N 1.214 121.686 120.500 -0.047 0.000 2.599 57 R HA 0.422 4.753 4.340 -0.015 0.000 0.295 57 R C -1.036 175.286 176.300 0.037 0.000 0.963 57 R CA -0.598 55.498 56.100 -0.007 0.000 0.883 57 R CB 1.110 31.396 30.300 -0.022 0.000 1.171 57 R HN 0.466 nan 8.270 nan 0.000 0.450 58 R N 2.831 123.394 120.500 0.105 0.000 2.435 58 R HA 0.306 4.638 4.340 -0.015 0.000 0.308 58 R C 0.176 176.610 176.300 0.223 0.000 0.975 58 R CA 0.087 56.269 56.100 0.136 0.000 0.867 58 R CB 1.939 32.311 30.300 0.121 0.000 1.171 58 R HN 1.025 nan 8.270 nan 0.000 0.470 59 G N 3.025 111.906 108.800 0.136 0.000 2.629 59 G HA2 -0.412 3.539 3.960 -0.015 0.000 0.313 59 G HA3 -0.412 3.539 3.960 -0.015 0.000 0.313 59 G C 0.449 175.365 174.900 0.027 0.000 1.217 59 G CA 0.411 45.575 45.100 0.106 0.000 0.994 59 G HN 0.587 nan 8.290 nan 0.000 0.549 60 K N 0.139 120.493 120.400 -0.077 0.000 2.387 60 K HA 0.324 4.635 4.320 -0.015 0.000 0.198 60 K C 0.132 176.507 176.600 -0.375 0.000 1.022 60 K CA -0.260 55.878 56.287 -0.248 0.000 1.128 60 K CB 0.182 32.486 32.500 -0.326 0.000 0.853 60 K HN 0.255 nan 8.250 nan 0.000 0.523 61 F N 1.324 121.282 119.950 0.014 0.000 2.412 61 F HA 0.211 4.733 4.527 -0.009 0.000 0.348 61 F C 0.522 176.335 175.800 0.020 0.000 1.102 61 F CA -0.740 57.293 58.000 0.056 0.000 1.196 61 F CB 0.579 39.653 39.000 0.122 0.000 1.144 61 F HN -0.227 nan 8.300 nan 0.000 0.541 62 L N 3.757 125.118 121.223 0.231 0.000 2.289 62 L HA 0.391 4.722 4.340 -0.015 0.000 0.285 62 L C -0.067 176.866 176.870 0.105 0.000 1.049 62 L CA -0.601 54.276 54.840 0.062 0.000 0.804 62 L CB 1.357 43.403 42.059 -0.022 0.000 1.195 62 L HN 0.538 nan 8.230 nan 0.000 0.428 63 K N 4.095 124.471 120.400 -0.041 0.000 2.464 63 K HA 0.377 4.688 4.320 -0.015 0.000 0.252 63 K C -1.203 175.341 176.600 -0.094 0.000 1.000 63 K CA -0.520 55.784 56.287 0.028 0.000 0.951 63 K CB 0.548 33.062 32.500 0.024 0.000 1.183 63 K HN 0.275 nan 8.250 nan 0.000 0.445 64 F N 4.880 124.815 119.950 -0.026 0.000 2.472 64 F HA 0.204 4.722 4.527 -0.015 0.000 0.364 64 F C 0.327 176.096 175.800 -0.052 0.000 1.090 64 F CA -0.520 57.435 58.000 -0.075 0.000 1.188 64 F CB 0.594 39.505 39.000 -0.148 0.000 1.105 64 F HN 0.202 nan 8.300 nan 0.000 0.536 65 L N 5.754 127.026 121.223 0.081 0.000 2.264 65 L HA 0.447 4.778 4.340 -0.015 0.000 0.289 65 L C -0.040 176.856 176.870 0.044 0.000 1.044 65 L CA -0.319 54.550 54.840 0.048 0.000 0.807 65 L CB 0.697 42.762 42.059 0.011 0.000 1.192 65 L HN 0.607 nan 8.230 nan 0.000 0.425 66 L N 1.232 122.477 121.223 0.035 0.000 2.693 66 L HA 0.435 4.767 4.340 -0.015 0.000 0.253 66 L C 0.890 177.768 176.870 0.014 0.000 1.155 66 L CA -0.934 53.918 54.840 0.021 0.000 1.026 66 L CB 0.407 42.471 42.059 0.007 0.000 1.817 66 L HN 0.458 nan 8.230 nan 0.000 0.556 67 D N -0.240 120.166 120.400 0.010 0.000 2.084 67 D HA -0.146 4.485 4.640 -0.015 0.000 0.194 67 D C 1.917 178.223 176.300 0.010 0.000 0.990 67 D CA 1.718 55.723 54.000 0.008 0.000 0.826 67 D CB 0.131 40.936 40.800 0.008 0.000 0.971 67 D HN 0.410 nan 8.370 nan 0.000 0.453 68 R N -0.164 120.342 120.500 0.010 0.000 2.225 68 R HA 0.037 4.368 4.340 -0.015 0.000 0.194 68 R C -0.279 176.035 176.300 0.024 0.000 0.949 68 R CA 0.128 56.236 56.100 0.015 0.000 1.088 68 R CB 0.678 30.985 30.300 0.012 0.000 1.106 68 R HN -0.075 nan 8.270 nan 0.000 0.566 69 D N 0.340 120.751 120.400 0.019 0.000 2.268 69 D HA 0.446 5.077 4.640 -0.015 0.000 0.249 69 D C -1.152 175.173 176.300 0.043 0.000 1.008 69 D CA -0.259 53.760 54.000 0.030 0.000 0.939 69 D CB 1.974 42.771 40.800 -0.006 0.000 1.170 69 D HN 0.320 nan 8.370 nan 0.000 0.468 70 A N 0.943 123.809 122.820 0.077 0.000 2.330 70 A HA 0.561 4.872 4.320 -0.015 0.000 0.327 70 A C -1.054 176.601 177.584 0.119 0.000 1.155 70 A CA -0.635 51.462 52.037 0.099 0.000 0.803 70 A CB 0.907 19.972 19.000 0.108 0.000 1.208 70 A HN 0.407 nan 8.150 nan 0.000 0.477 71 L N 4.044 125.351 121.223 0.140 0.000 2.287 71 L HA 0.587 4.918 4.340 -0.015 0.000 0.287 71 L C -1.134 175.919 176.870 0.305 0.000 1.022 71 L CA -0.313 54.626 54.840 0.164 0.000 0.814 71 L CB 0.811 42.870 42.059 0.001 0.000 1.217 71 L HN 0.503 nan 8.230 nan 0.000 0.420 72 I N 4.236 124.994 120.570 0.314 0.000 2.321 72 I HA 0.408 4.569 4.170 -0.015 0.000 0.291 72 I C 0.163 176.540 176.117 0.434 0.000 0.998 72 I CA -0.145 61.355 61.300 0.333 0.000 1.227 72 I CB 0.898 39.024 38.000 0.209 0.000 1.368 72 I HN 0.705 nan 8.210 nan 0.000 0.466 73 S N 6.544 122.543 115.700 0.498 0.000 2.521 73 S HA 0.490 4.951 4.470 -0.015 0.000 0.295 73 S C -1.078 173.828 174.600 0.509 0.000 1.098 73 S CA -0.442 58.053 58.200 0.491 0.000 0.999 73 S CB 1.285 64.836 63.200 0.585 0.000 1.034 73 S HN 0.652 nan 8.310 nan 0.000 0.483 74 H N 5.175 124.452 119.070 0.346 0.000 2.547 74 H HA 0.429 4.975 4.556 -0.017 0.000 0.342 74 H C 0.163 175.604 175.328 0.189 0.000 1.048 74 H CA -0.492 55.673 56.048 0.196 0.000 1.204 74 H CB 1.470 31.290 29.762 0.097 0.000 1.493 74 H HN 0.684 nan 8.280 nan 0.000 0.511 75 L N 3.885 125.191 121.223 0.138 0.000 2.558 75 L HA 0.045 4.376 4.340 -0.015 0.000 0.225 75 L C 1.405 178.467 176.870 0.320 0.000 1.128 75 L CA -0.027 54.983 54.840 0.283 0.000 0.868 75 L CB -0.061 42.113 42.059 0.192 0.000 1.006 75 L HN 0.570 nan 8.230 nan 0.000 0.454 76 R N -0.552 120.226 120.500 0.465 0.000 3.750 76 R HA -0.304 4.027 4.340 -0.015 0.000 0.495 76 R C 1.241 177.679 176.300 0.231 0.000 0.241 76 R CA 2.018 58.368 56.100 0.417 0.000 1.551 76 R CB -1.440 29.121 30.300 0.434 0.000 0.956 76 R HN 0.112 nan 8.270 nan 0.000 0.584 77 M N 0.698 120.408 119.600 0.185 0.000 2.388 77 M HA 0.078 4.549 4.480 -0.015 0.000 0.265 77 M C 1.239 177.565 176.300 0.043 0.000 1.088 77 M CA 1.846 57.196 55.300 0.083 0.000 1.134 77 M CB 0.025 32.647 32.600 0.037 0.000 1.384 77 M HN 0.461 nan 8.290 nan 0.000 0.447 78 E N -0.779 119.450 120.200 0.047 0.000 2.676 78 E HA 0.275 4.617 4.350 -0.015 0.000 0.225 78 E C 0.521 177.112 176.600 -0.014 0.000 0.944 78 E CA -0.317 56.082 56.400 -0.003 0.000 1.156 78 E CB 0.692 30.363 29.700 -0.050 0.000 1.117 78 E HN 0.352 nan 8.360 nan 0.000 0.523 79 G N 1.295 110.123 108.800 0.046 0.000 2.491 79 G HA2 0.284 4.235 3.960 -0.015 0.000 0.242 79 G HA3 0.284 4.235 3.960 -0.015 0.000 0.242 79 G C -0.203 174.678 174.900 -0.031 0.000 1.266 79 G CA -0.074 45.023 45.100 -0.005 0.000 0.844 79 G HN -0.017 nan 8.290 nan 0.000 0.571 80 R N 0.449 120.837 120.500 -0.186 0.000 2.626 80 R HA 0.297 4.628 4.340 -0.015 0.000 0.274 80 R C -1.653 174.587 176.300 -0.100 0.000 1.031 80 R CA -0.744 55.319 56.100 -0.062 0.000 0.898 80 R CB 2.104 32.375 30.300 -0.048 0.000 1.222 80 R HN 0.610 nan 8.270 nan 0.000 0.455 81 Y N 0.231 120.651 120.300 0.200 0.000 2.446 81 Y HA 0.723 5.264 4.550 -0.015 0.000 0.338 81 Y C 0.082 176.085 175.900 0.172 0.000 1.055 81 Y CA -0.533 57.715 58.100 0.247 0.000 1.101 81 Y CB 2.434 41.086 38.460 0.320 0.000 1.221 81 Y HN 0.686 nan 8.280 nan 0.000 0.460 82 A N 1.701 124.739 122.820 0.365 0.000 2.549 82 A HA 0.772 5.084 4.320 -0.015 0.000 0.297 82 A C -1.951 175.786 177.584 0.255 0.000 1.061 82 A CA -0.674 51.507 52.037 0.239 0.000 0.690 82 A CB 1.245 20.335 19.000 0.151 0.000 1.287 82 A HN 0.437 nan 8.150 nan 0.000 0.402 83 V N 0.929 120.968 119.914 0.207 0.000 2.417 83 V HA 0.838 4.949 4.120 -0.015 0.000 0.291 83 V C 0.417 176.607 176.094 0.159 0.000 1.024 83 V CA 0.486 62.914 62.300 0.214 0.000 0.861 83 V CB 0.985 32.930 31.823 0.203 0.000 0.985 83 V HN 1.706 nan 8.190 nan 0.000 0.436 84 A N 3.213 126.128 122.820 0.159 0.000 2.581 84 A HA 0.797 5.108 4.320 -0.015 0.000 0.290 84 A C -0.448 177.204 177.584 0.112 0.000 1.119 84 A CA -0.452 51.653 52.037 0.114 0.000 0.670 84 A CB 1.556 20.609 19.000 0.088 0.000 1.280 84 A HN 0.730 nan 8.150 nan 0.000 0.425 85 S N -0.239 115.511 115.700 0.083 0.000 2.548 85 S HA 0.436 4.897 4.470 -0.015 0.000 0.277 85 S C 1.308 175.947 174.600 0.065 0.000 1.315 85 S CA 0.229 58.474 58.200 0.075 0.000 1.050 85 S CB 0.909 64.142 63.200 0.055 0.000 0.918 85 S HN 1.931 nan 8.310 nan 0.000 0.497 86 A N 4.883 127.743 122.820 0.067 0.000 2.178 86 A HA 0.078 4.389 4.320 -0.015 0.000 0.218 86 A C 1.751 179.357 177.584 0.036 0.000 1.157 86 A CA 0.896 52.964 52.037 0.052 0.000 0.689 86 A CB -0.548 18.483 19.000 0.052 0.000 0.787 86 A HN 0.873 nan 8.150 nan 0.000 0.465 87 L N -0.720 120.524 121.223 0.034 0.000 2.418 87 L HA 0.053 4.384 4.340 -0.015 0.000 0.218 87 L C 0.380 177.259 176.870 0.014 0.000 1.125 87 L CA 0.204 55.058 54.840 0.023 0.000 0.835 87 L CB -0.209 41.864 42.059 0.024 0.000 0.953 87 L HN 0.245 nan 8.230 nan 0.000 0.454 88 E N 0.553 120.763 120.200 0.016 0.000 2.242 88 E HA 0.345 4.687 4.350 -0.015 0.000 0.275 88 E C -2.115 174.481 176.600 -0.006 0.000 1.002 88 E CA -2.155 54.248 56.400 0.006 0.000 0.841 88 E CB 0.701 30.409 29.700 0.013 0.000 1.109 88 E HN -0.105 nan 8.360 nan 0.000 0.394 89 P HA 0.102 nan 4.420 nan 0.000 0.268 89 P C -0.086 177.186 177.300 -0.046 0.000 1.205 89 P CA -0.067 63.010 63.100 -0.040 0.000 0.771 89 P CB 0.446 32.118 31.700 -0.047 0.000 0.858 90 L N 1.918 123.099 121.223 -0.071 0.000 2.461 90 L HA 0.072 4.404 4.340 -0.015 0.000 0.272 90 L C 1.081 177.891 176.870 -0.100 0.000 1.197 90 L CA -0.087 54.705 54.840 -0.081 0.000 0.836 90 L CB -0.031 41.952 42.059 -0.126 0.000 1.105 90 L HN 0.409 nan 8.230 nan 0.000 0.477 91 E N 2.579 122.725 120.200 -0.090 0.000 2.392 91 E HA 0.171 4.512 4.350 -0.015 0.000 0.259 91 E C -2.245 174.245 176.600 -0.184 0.000 1.108 91 E CA -1.304 55.030 56.400 -0.110 0.000 0.916 91 E CB 0.107 29.761 29.700 -0.076 0.000 0.989 91 E HN 0.338 nan 8.360 nan 0.000 0.432 92 P HA -0.030 nan 4.420 nan 0.000 0.269 92 P C -0.938 176.080 177.300 -0.471 0.000 1.215 92 P CA 0.393 63.217 63.100 -0.459 0.000 0.780 92 P CB 0.393 31.745 31.700 -0.580 0.000 0.898 93 H N -2.083 116.857 119.070 -0.218 0.000 2.903 93 H HA -0.115 4.432 4.556 -0.015 0.000 0.285 93 H C -0.503 174.381 175.328 -0.740 0.000 1.231 93 H CA 0.724 56.546 56.048 -0.376 0.000 1.135 93 H CB -2.743 26.875 29.762 -0.239 0.000 1.328 93 H HN 0.317 nan 8.280 nan 0.000 0.388 94 T N 1.809 116.105 114.554 -0.430 0.000 2.729 94 T HA 0.187 4.528 4.350 -0.015 0.000 0.296 94 T C 1.218 175.826 174.700 -0.153 0.000 0.928 94 T CA -0.390 61.521 62.100 -0.314 0.000 1.045 94 T CB 0.794 69.591 68.868 -0.118 0.000 0.902 94 T HN 0.369 nan 8.240 nan 0.000 0.500 95 H N 1.448 120.657 119.070 0.232 0.000 2.639 95 H HA 0.342 4.889 4.556 -0.015 0.000 0.267 95 H C 0.349 175.840 175.328 0.271 0.000 0.958 95 H CA 0.260 56.516 56.048 0.348 0.000 1.221 95 H CB 0.710 30.671 29.762 0.331 0.000 1.446 95 H HN 0.278 nan 8.280 nan 0.000 0.512 96 V N 1.447 121.538 119.914 0.295 0.000 2.777 96 V HA 0.336 4.447 4.120 -0.015 0.000 0.306 96 V C -0.626 175.428 176.094 -0.067 0.000 1.112 96 V CA -0.837 61.444 62.300 -0.033 0.000 0.917 96 V CB 3.049 34.830 31.823 -0.070 0.000 1.018 96 V HN -0.159 nan 8.190 nan 0.000 0.426 97 V N 4.395 124.135 119.914 -0.289 0.000 2.577 97 V HA 0.563 4.675 4.120 -0.015 0.000 0.303 97 V C -1.096 174.718 176.094 -0.467 0.000 1.042 97 V CA -0.503 61.689 62.300 -0.180 0.000 0.872 97 V CB 1.908 33.763 31.823 0.052 0.000 0.998 97 V HN 0.701 nan 8.190 nan 0.000 0.423 98 F N 2.917 122.788 119.950 -0.133 0.000 2.385 98 F HA 0.459 4.978 4.527 -0.013 0.000 0.360 98 F C 0.484 175.924 175.800 -0.600 0.000 1.122 98 F CA -0.456 57.343 58.000 -0.335 0.000 1.090 98 F CB 0.978 39.743 39.000 -0.391 0.000 1.150 98 F HN 0.340 nan 8.300 nan 0.000 0.472 99 C N 4.755 123.865 119.300 -0.318 0.000 2.307 99 C HA 0.548 5.000 4.460 -0.015 0.000 0.340 99 C C 0.059 174.862 174.990 -0.312 0.000 1.275 99 C CA -0.937 57.916 59.018 -0.275 0.000 1.811 99 C CB -0.880 26.802 27.740 -0.096 0.000 2.372 99 C HN 0.546 nan 8.230 nan 0.000 0.531 100 F N 1.087 121.093 119.950 0.092 0.000 2.408 100 F HA 0.376 4.893 4.527 -0.016 0.000 0.325 100 F C 1.944 177.775 175.800 0.051 0.000 1.082 100 F CA -0.752 57.289 58.000 0.068 0.000 1.032 100 F CB 0.566 39.603 39.000 0.063 0.000 1.259 100 F HN 0.655 nan 8.300 nan 0.000 0.503 101 T N -3.327 111.387 114.554 0.266 0.000 3.007 101 T HA -0.153 4.188 4.350 -0.015 0.000 0.270 101 T C 0.895 175.667 174.700 0.121 0.000 1.107 101 T CA 1.210 63.396 62.100 0.144 0.000 1.118 101 T CB -0.526 68.405 68.868 0.105 0.000 0.889 101 T HN 0.620 nan 8.240 nan 0.000 0.506 102 D N 0.753 121.243 120.400 0.149 0.000 2.328 102 D HA 0.223 4.854 4.640 -0.015 0.000 0.221 102 D C 1.594 177.962 176.300 0.113 0.000 1.072 102 D CA 0.390 54.453 54.000 0.105 0.000 0.850 102 D CB -0.701 40.143 40.800 0.074 0.000 0.922 102 D HN 0.553 nan 8.370 nan 0.000 0.516 103 G N 0.203 109.083 108.800 0.133 0.000 2.179 103 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.260 103 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.260 103 G C 0.399 175.377 174.900 0.131 0.000 0.977 103 G CA 0.537 45.702 45.100 0.108 0.000 0.641 103 G HN 0.834 nan 8.290 nan 0.000 0.533 104 S N -0.758 115.063 115.700 0.202 0.000 2.713 104 S HA 0.814 5.275 4.470 -0.015 0.000 0.283 104 S C -0.315 174.466 174.600 0.302 0.000 1.161 104 S CA -0.249 58.100 58.200 0.249 0.000 0.999 104 S CB 2.483 65.845 63.200 0.271 0.000 1.039 104 S HN 0.449 nan 8.310 nan 0.000 0.548 105 E N -0.353 120.001 120.200 0.258 0.000 2.356 105 E HA 0.461 4.803 4.350 -0.015 0.000 0.275 105 E C -1.793 174.951 176.600 0.239 0.000 0.904 105 E CA -0.821 55.641 56.400 0.104 0.000 0.757 105 E CB 2.075 31.818 29.700 0.071 0.000 1.232 105 E HN 0.496 nan 8.360 nan 0.000 0.442 106 L N 2.443 123.775 121.223 0.182 0.000 2.272 106 L HA 0.450 4.781 4.340 -0.015 0.000 0.289 106 L C -1.071 176.047 176.870 0.414 0.000 1.032 106 L CA -0.052 55.015 54.840 0.378 0.000 0.810 106 L CB 0.594 42.900 42.059 0.411 0.000 1.205 106 L HN 0.433 nan 8.230 nan 0.000 0.422 107 R N 4.514 125.254 120.500 0.400 0.000 2.494 107 R HA 0.367 4.698 4.340 -0.015 0.000 0.305 107 R C -1.600 174.920 176.300 0.366 0.000 0.959 107 R CA -0.604 55.687 56.100 0.319 0.000 0.864 107 R CB 1.728 32.136 30.300 0.180 0.000 1.159 107 R HN 0.639 nan 8.270 nan 0.000 0.446 108 Y N 2.562 122.947 120.300 0.143 0.000 2.331 108 Y HA 0.432 4.974 4.550 -0.013 0.000 0.338 108 Y C -0.563 175.298 175.900 -0.066 0.000 0.976 108 Y CA -0.669 57.377 58.100 -0.089 0.000 1.137 108 Y CB 0.973 39.396 38.460 -0.062 0.000 1.172 108 Y HN 0.403 nan 8.280 nan 0.000 0.478 109 R N 4.172 124.239 120.500 -0.722 0.000 2.599 109 R HA 0.328 4.659 4.340 -0.015 0.000 0.295 109 R C -1.842 174.057 176.300 -0.669 0.000 0.963 109 R CA -0.815 54.937 56.100 -0.580 0.000 0.883 109 R CB 1.406 31.535 30.300 -0.285 0.000 1.171 109 R HN 0.645 nan 8.270 nan 0.000 0.450 110 D N 2.807 122.963 120.400 -0.407 0.000 2.354 110 D HA -0.010 4.621 4.640 -0.015 0.000 0.230 110 D C 0.325 176.624 176.300 -0.002 0.000 1.361 110 D CA -0.288 53.615 54.000 -0.161 0.000 0.992 110 D CB 1.871 42.639 40.800 -0.054 0.000 1.409 110 D HN 0.255 nan 8.370 nan 0.000 0.573 111 V N 4.411 124.221 119.914 -0.173 0.000 2.453 111 V HA -0.189 3.922 4.120 -0.015 0.000 0.252 111 V C 1.992 177.911 176.094 -0.291 0.000 1.068 111 V CA 2.073 64.109 62.300 -0.440 0.000 1.070 111 V CB -0.061 31.476 31.823 -0.477 0.000 0.664 111 V HN 0.374 nan 8.190 nan 0.000 0.461 112 R N 0.219 120.620 120.500 -0.166 0.000 2.276 112 R HA 0.146 4.478 4.340 -0.015 0.000 0.196 112 R C 1.261 177.523 176.300 -0.063 0.000 0.961 112 R CA 0.384 56.384 56.100 -0.166 0.000 1.024 112 R CB -0.369 29.796 30.300 -0.227 0.000 0.940 112 R HN 0.541 nan 8.270 nan 0.000 0.480 113 K N -1.100 119.278 120.400 -0.036 0.000 3.077 113 K HA -0.229 4.083 4.320 -0.015 0.000 0.264 113 K C -0.415 176.284 176.600 0.164 0.000 1.008 113 K CA 0.510 56.720 56.287 -0.128 0.000 0.740 113 K CB -1.109 31.076 32.500 -0.526 0.000 1.273 113 K HN 0.195 nan 8.250 nan 0.000 0.477 114 F N -1.066 118.909 119.950 0.043 0.000 2.724 114 F HA 0.248 4.766 4.527 -0.014 0.000 0.306 114 F C 1.587 177.475 175.800 0.148 0.000 1.100 114 F CA 0.370 58.417 58.000 0.078 0.000 1.255 114 F CB 0.691 39.724 39.000 0.054 0.000 1.072 114 F HN 0.153 nan 8.300 nan 0.000 0.589 115 G N 0.065 109.078 108.800 0.354 0.000 2.616 115 G HA2 0.444 4.395 3.960 -0.015 0.000 0.268 115 G HA3 0.444 4.395 3.960 -0.015 0.000 0.268 115 G C -0.584 174.427 174.900 0.185 0.000 1.213 115 G CA 0.228 45.526 45.100 0.328 0.000 0.926 115 G HN 0.185 nan 8.290 nan 0.000 0.523 116 T N -2.478 112.181 114.554 0.174 0.000 2.909 116 T HA 0.712 5.053 4.350 -0.015 0.000 0.299 116 T C -0.491 174.304 174.700 0.158 0.000 1.073 116 T CA -0.815 61.367 62.100 0.136 0.000 0.999 116 T CB 1.861 70.876 68.868 0.245 0.000 1.098 116 T HN 0.404 nan 8.240 nan 0.000 0.477 117 M N 2.106 121.741 119.600 0.057 0.000 2.326 117 M HA 0.454 4.925 4.480 -0.015 0.000 0.292 117 M C -1.583 174.789 176.300 0.120 0.000 1.081 117 M CA -0.559 54.837 55.300 0.161 0.000 0.919 117 M CB 2.296 34.949 32.600 0.088 0.000 1.634 117 M HN 0.804 nan 8.290 nan 0.000 0.451 118 H N 0.647 119.854 119.070 0.229 0.000 2.679 118 H HA 0.699 5.249 4.556 -0.011 0.000 0.360 118 H C -1.249 174.140 175.328 0.101 0.000 1.105 118 H CA -0.583 55.544 56.048 0.133 0.000 1.196 118 H CB 2.125 31.957 29.762 0.116 0.000 1.636 118 H HN 0.343 nan 8.280 nan 0.000 0.531 119 V N 4.134 124.092 119.914 0.073 0.000 2.487 119 V HA 0.418 4.529 4.120 -0.015 0.000 0.298 119 V C -1.117 174.850 176.094 -0.211 0.000 1.028 119 V CA -0.681 61.603 62.300 -0.027 0.000 0.860 119 V CB 0.748 32.491 31.823 -0.134 0.000 0.991 119 V HN 0.675 nan 8.190 nan 0.000 0.427 120 Y N 1.352 121.733 120.300 0.134 0.000 2.609 120 Y HA 0.724 5.272 4.550 -0.004 0.000 0.342 120 Y C 0.547 176.473 175.900 0.044 0.000 1.058 120 Y CA -0.950 57.202 58.100 0.087 0.000 1.055 120 Y CB 1.633 40.092 38.460 -0.001 0.000 1.292 120 Y HN 0.733 nan 8.280 nan 0.000 0.476 121 A N 1.752 124.700 122.820 0.213 0.000 2.587 121 A HA 0.013 4.324 4.320 -0.015 0.000 0.235 121 A C 1.246 178.890 177.584 0.099 0.000 1.044 121 A CA 0.081 52.188 52.037 0.116 0.000 0.754 121 A CB 0.114 19.166 19.000 0.085 0.000 0.968 121 A HN 0.970 nan 8.150 nan 0.000 0.509 122 K N 0.942 121.381 120.400 0.064 0.000 2.074 122 K HA -0.198 4.114 4.320 -0.015 0.000 0.209 122 K C 1.772 178.384 176.600 0.020 0.000 1.048 122 K CA 1.857 58.171 56.287 0.045 0.000 0.926 122 K CB -0.005 32.512 32.500 0.029 0.000 0.713 122 K HN 0.941 nan 8.250 nan 0.000 0.444 123 E N 0.609 120.816 120.200 0.011 0.000 2.418 123 E HA -0.200 4.141 4.350 -0.015 0.000 0.197 123 E C 1.351 177.929 176.600 -0.037 0.000 1.026 123 E CA 1.115 57.508 56.400 -0.011 0.000 0.862 123 E CB 0.121 29.817 29.700 -0.006 0.000 0.799 123 E HN 0.429 nan 8.360 nan 0.000 0.518 124 E N 0.358 120.533 120.200 -0.042 0.000 2.364 124 E HA 0.150 4.492 4.350 -0.015 0.000 0.196 124 E C 1.951 178.411 176.600 -0.234 0.000 0.990 124 E CA 0.591 56.919 56.400 -0.120 0.000 0.886 124 E CB 0.136 29.784 29.700 -0.087 0.000 0.866 124 E HN 0.287 nan 8.360 nan 0.000 0.493 125 A N 1.444 124.180 122.820 -0.141 0.000 1.908 125 A HA -0.209 4.103 4.320 -0.015 0.000 0.218 125 A C 1.647 179.098 177.584 -0.222 0.000 1.181 125 A CA 1.832 53.771 52.037 -0.163 0.000 0.627 125 A CB -0.429 18.587 19.000 0.028 0.000 0.818 125 A HN 0.215 nan 8.150 nan 0.000 0.445 126 D N -0.689 119.619 120.400 -0.153 0.000 2.310 126 D HA -0.094 4.537 4.640 -0.015 0.000 0.212 126 D C 1.815 178.014 176.300 -0.168 0.000 0.965 126 D CA 1.259 55.175 54.000 -0.141 0.000 0.879 126 D CB -0.163 40.584 40.800 -0.088 0.000 0.921 126 D HN 0.799 nan 8.370 nan 0.000 0.510 127 R N -0.392 119.985 120.500 -0.205 0.000 2.432 127 R HA 0.215 4.547 4.340 -0.015 0.000 0.260 127 R C 0.407 176.549 176.300 -0.264 0.000 0.935 127 R CA -0.346 55.637 56.100 -0.194 0.000 1.080 127 R CB 0.608 30.819 30.300 -0.148 0.000 1.155 127 R HN -0.185 nan 8.270 nan 0.000 0.531 128 R N 1.045 121.306 120.500 -0.398 0.000 2.919 128 R HA 0.504 4.835 4.340 -0.015 0.000 0.260 128 R C -2.801 173.281 176.300 -0.363 0.000 1.067 128 R CA -2.732 53.075 56.100 -0.488 0.000 1.003 128 R CB 0.934 30.555 30.300 -1.131 0.000 1.192 128 R HN -0.041 nan 8.270 nan 0.000 0.488 129 P HA 0.129 nan 4.420 nan 0.000 0.272 129 P C -1.939 175.116 177.300 -0.407 0.000 1.223 129 P CA -1.045 61.914 63.100 -0.234 0.000 0.784 129 P CB 0.425 32.075 31.700 -0.083 0.000 0.923 130 P HA 0.152 nan 4.420 nan 0.000 0.262 130 P C 0.815 177.772 177.300 -0.573 0.000 1.304 130 P CA 0.434 63.232 63.100 -0.503 0.000 0.859 130 P CB 0.278 31.689 31.700 -0.482 0.000 1.310 131 L N -0.670 120.243 121.223 -0.517 0.000 2.307 131 L HA 0.180 4.512 4.340 -0.015 0.000 0.211 131 L C 1.363 178.098 176.870 -0.225 0.000 1.099 131 L CA -0.029 54.564 54.840 -0.411 0.000 0.816 131 L CB -0.680 41.187 42.059 -0.320 0.000 0.952 131 L HN -0.111 nan 8.230 nan 0.000 0.455 132 A N 0.730 123.425 122.820 -0.209 0.000 2.546 132 A HA 0.071 4.382 4.320 -0.015 0.000 0.243 132 A C 0.868 178.401 177.584 -0.086 0.000 1.063 132 A CA 0.114 52.068 52.037 -0.140 0.000 0.757 132 A CB 0.079 18.993 19.000 -0.142 0.000 0.991 132 A HN 0.495 nan 8.150 nan 0.000 0.503 133 E N -1.167 119.000 120.200 -0.055 0.000 4.129 133 E HA -0.209 4.132 4.350 -0.015 0.000 0.354 133 E C 0.052 176.653 176.600 0.003 0.000 0.673 133 E CA 1.002 57.389 56.400 -0.020 0.000 1.347 133 E CB -2.276 27.417 29.700 -0.013 0.000 1.722 133 E HN 0.719 nan 8.360 nan 0.000 0.410 134 L N 1.879 123.102 121.223 -0.000 0.000 2.540 134 L HA 0.308 4.639 4.340 -0.015 0.000 0.276 134 L C 1.302 178.198 176.870 0.043 0.000 1.212 134 L CA 1.367 56.234 54.840 0.044 0.000 0.893 134 L CB 0.579 42.672 42.059 0.056 0.000 1.138 134 L HN 0.163 nan 8.230 nan 0.000 0.491 135 G N 5.104 113.936 108.800 0.054 0.000 2.588 135 G HA2 0.395 4.346 3.960 -0.015 0.000 0.278 135 G HA3 0.395 4.346 3.960 -0.015 0.000 0.278 135 G C -2.555 172.373 174.900 0.046 0.000 1.307 135 G CA -0.823 44.307 45.100 0.050 0.000 1.016 135 G HN 0.669 nan 8.290 nan 0.000 0.503 136 P HA 0.163 nan 4.420 nan 0.000 0.274 136 P C -0.382 176.932 177.300 0.022 0.000 1.231 136 P CA -0.381 62.765 63.100 0.076 0.000 0.790 136 P CB 0.923 32.723 31.700 0.167 0.000 0.951 137 E N 2.864 123.090 120.200 0.043 0.000 2.414 137 E HA 0.001 4.342 4.350 -0.015 0.000 0.263 137 E C -1.313 175.292 176.600 0.008 0.000 1.000 137 E CA -1.358 55.055 56.400 0.022 0.000 0.914 137 E CB 0.011 29.735 29.700 0.041 0.000 0.948 137 E HN 0.356 nan 8.360 nan 0.000 0.444 138 P HA -0.101 nan 4.420 nan 0.000 0.220 138 P C 0.964 178.339 177.300 0.125 0.000 1.148 138 P CA 1.006 64.037 63.100 -0.115 0.000 0.803 138 P CB 0.310 32.005 31.700 -0.008 0.000 0.782 139 L N -0.556 120.718 121.223 0.086 0.000 2.653 139 L HA 0.128 4.460 4.340 -0.015 0.000 0.231 139 L C 1.183 178.116 176.870 0.104 0.000 1.153 139 L CA -0.141 54.752 54.840 0.089 0.000 0.933 139 L CB -0.318 41.764 42.059 0.039 0.000 1.175 139 L HN -0.008 nan 8.230 nan 0.000 0.473 140 S N -1.748 114.034 115.700 0.137 0.000 2.608 140 S HA 0.423 4.885 4.470 -0.015 0.000 0.291 140 S C -1.851 172.842 174.600 0.156 0.000 1.146 140 S CA -1.266 57.008 58.200 0.122 0.000 1.043 140 S CB 1.595 64.857 63.200 0.102 0.000 1.037 140 S HN -0.170 nan 8.310 nan 0.000 0.520 141 P HA 0.033 nan 4.420 nan 0.000 0.221 141 P C 1.280 178.631 177.300 0.086 0.000 1.145 141 P CA 1.319 64.471 63.100 0.085 0.000 0.795 141 P CB -0.185 31.544 31.700 0.048 0.000 0.775 142 A N -1.397 121.488 122.820 0.108 0.000 2.121 142 A HA -0.080 4.231 4.320 -0.015 0.000 0.218 142 A C 0.911 178.606 177.584 0.185 0.000 1.154 142 A CA 0.311 52.414 52.037 0.110 0.000 0.679 142 A CB -1.298 17.760 19.000 0.097 0.000 0.795 142 A HN 0.256 nan 8.150 nan 0.000 0.458 143 F N 1.955 121.948 119.950 0.072 0.000 2.350 143 F HA 0.456 4.971 4.527 -0.020 0.000 0.365 143 F C 0.401 176.308 175.800 0.179 0.000 1.122 143 F CA -0.326 57.739 58.000 0.108 0.000 1.139 143 F CB 0.646 39.710 39.000 0.107 0.000 1.220 143 F HN 0.132 nan 8.300 nan 0.000 0.499 144 S N 4.910 120.380 115.700 -0.383 0.000 2.634 144 S HA 0.571 5.032 4.470 -0.015 0.000 0.296 144 S C -2.361 171.777 174.600 -0.771 0.000 1.104 144 S CA -1.574 56.279 58.200 -0.579 0.000 0.920 144 S CB 1.974 64.992 63.200 -0.304 0.000 1.111 144 S HN 0.313 nan 8.310 nan 0.000 0.493 145 P HA -0.088 nan 4.420 nan 0.000 0.216 145 P C 1.573 178.697 177.300 -0.293 0.000 1.153 145 P CA 2.222 65.019 63.100 -0.504 0.000 0.858 145 P CB -0.228 31.237 31.700 -0.392 0.000 0.789 146 A N -0.808 121.865 122.820 -0.246 0.000 1.902 146 A HA -0.158 4.153 4.320 -0.015 0.000 0.217 146 A C 2.361 179.873 177.584 -0.119 0.000 1.181 146 A CA 1.770 53.718 52.037 -0.149 0.000 0.623 146 A CB -1.670 17.259 19.000 -0.119 0.000 0.818 146 A HN 0.034 nan 8.150 nan 0.000 0.443 147 V N -0.373 119.458 119.914 -0.138 0.000 2.295 147 V HA -0.230 3.881 4.120 -0.015 0.000 0.246 147 V C 2.493 178.561 176.094 -0.044 0.000 1.049 147 V CA 2.003 64.263 62.300 -0.067 0.000 1.024 147 V CB -0.719 31.089 31.823 -0.026 0.000 0.648 147 V HN 0.582 nan 8.190 nan 0.000 0.447 148 L N 0.695 121.848 121.223 -0.117 0.000 2.046 148 L HA -0.064 4.268 4.340 -0.015 0.000 0.208 148 L C 2.456 179.309 176.870 -0.029 0.000 1.077 148 L CA 2.339 57.153 54.840 -0.043 0.000 0.747 148 L CB -1.000 40.989 42.059 -0.116 0.000 0.896 148 L HN 0.234 nan 8.230 nan 0.000 0.432 149 A N -0.546 122.236 122.820 -0.064 0.000 1.902 149 A HA -0.196 4.115 4.320 -0.015 0.000 0.217 149 A C 2.347 179.916 177.584 -0.025 0.000 1.181 149 A CA 2.175 54.186 52.037 -0.044 0.000 0.623 149 A CB -1.175 17.789 19.000 -0.060 0.000 0.818 149 A HN 0.529 nan 8.150 nan 0.000 0.443 150 E N -0.056 120.129 120.200 -0.025 0.000 2.110 150 E HA -0.225 4.116 4.350 -0.015 0.000 0.193 150 E C 2.128 178.730 176.600 0.002 0.000 0.988 150 E CA 1.544 57.937 56.400 -0.012 0.000 0.804 150 E CB -0.573 29.120 29.700 -0.012 0.000 0.745 150 E HN 0.512 nan 8.360 nan 0.000 0.458 151 R N -0.374 120.134 120.500 0.013 0.000 2.090 151 R HA 0.199 4.530 4.340 -0.015 0.000 0.228 151 R C 2.650 178.963 176.300 0.021 0.000 1.110 151 R CA 1.289 57.405 56.100 0.026 0.000 0.973 151 R CB -0.874 29.455 30.300 0.049 0.000 0.869 151 R HN 0.491 nan 8.270 nan 0.000 0.440 152 A N 1.103 123.933 122.820 0.016 0.000 1.930 152 A HA -0.106 4.205 4.320 -0.015 0.000 0.217 152 A C 2.291 179.879 177.584 0.006 0.000 1.175 152 A CA 1.685 53.729 52.037 0.013 0.000 0.627 152 A CB -0.626 18.378 19.000 0.008 0.000 0.815 152 A HN 0.185 nan 8.150 nan 0.000 0.443 153 V N -2.812 117.103 119.914 0.001 0.000 2.626 153 V HA -0.093 4.018 4.120 -0.015 0.000 0.252 153 V C 1.955 178.049 176.094 0.001 0.000 1.067 153 V CA 2.318 64.617 62.300 -0.002 0.000 1.081 153 V CB -1.025 30.795 31.823 -0.006 0.000 0.686 153 V HN 0.309 nan 8.190 nan 0.000 0.468 154 K N -0.467 119.936 120.400 0.005 0.000 2.459 154 K HA 0.181 4.492 4.320 -0.015 0.000 0.193 154 K C 1.044 177.649 176.600 0.009 0.000 1.030 154 K CA 0.817 57.108 56.287 0.006 0.000 1.026 154 K CB -0.323 32.181 32.500 0.008 0.000 0.809 154 K HN 0.806 nan 8.250 nan 0.000 0.504 155 T N -1.139 113.421 114.554 0.010 0.000 2.912 155 T HA 0.500 4.841 4.350 -0.015 0.000 0.288 155 T C 0.881 175.587 174.700 0.010 0.000 1.030 155 T CA 0.059 62.166 62.100 0.012 0.000 1.020 155 T CB 1.796 70.675 68.868 0.017 0.000 1.056 155 T HN 0.134 nan 8.240 nan 0.000 0.480 156 K N 2.699 123.105 120.400 0.010 0.000 2.393 156 K HA 0.297 4.608 4.320 -0.015 0.000 0.193 156 K C 0.994 177.600 176.600 0.010 0.000 1.026 156 K CA 0.413 56.705 56.287 0.008 0.000 1.064 156 K CB -0.213 32.291 32.500 0.008 0.000 0.833 156 K HN 0.692 nan 8.250 nan 0.000 0.521 157 R N 1.055 121.563 120.500 0.013 0.000 2.649 157 R HA 0.314 4.646 4.340 -0.015 0.000 0.270 157 R C 0.843 177.152 176.300 0.014 0.000 1.105 157 R CA 0.218 56.327 56.100 0.016 0.000 1.193 157 R CB 0.857 31.170 30.300 0.022 0.000 1.120 157 R HN 0.407 nan 8.270 nan 0.000 0.561 158 S N -0.458 115.251 115.700 0.015 0.000 2.600 158 S HA -0.006 4.455 4.470 -0.015 0.000 0.265 158 S C 1.160 175.771 174.600 0.020 0.000 1.325 158 S CA -0.707 57.500 58.200 0.011 0.000 1.002 158 S CB 1.344 64.549 63.200 0.008 0.000 0.921 158 S HN 0.445 nan 8.310 nan 0.000 0.554 159 V N 1.728 121.652 119.914 0.017 0.000 2.407 159 V HA -0.138 3.973 4.120 -0.015 0.000 0.248 159 V C 2.570 178.689 176.094 0.042 0.000 1.055 159 V CA 2.494 64.810 62.300 0.027 0.000 1.049 159 V CB -1.006 30.831 31.823 0.022 0.000 0.662 159 V HN 1.065 nan 8.190 nan 0.000 0.455 160 K N 0.215 120.643 120.400 0.047 0.000 2.026 160 K HA -0.122 4.189 4.320 -0.015 0.000 0.208 160 K C 2.138 178.781 176.600 0.071 0.000 1.048 160 K CA 1.801 58.131 56.287 0.071 0.000 0.929 160 K CB -0.581 31.964 32.500 0.075 0.000 0.713 160 K HN 0.526 nan 8.250 nan 0.000 0.439 161 A N 1.114 123.966 122.820 0.054 0.000 1.908 161 A HA -0.164 4.147 4.320 -0.015 0.000 0.218 161 A C 2.103 179.719 177.584 0.053 0.000 1.181 161 A CA 1.614 53.682 52.037 0.052 0.000 0.627 161 A CB -0.730 18.294 19.000 0.040 0.000 0.818 161 A HN 0.421 nan 8.150 nan 0.000 0.445 162 L N -0.196 121.055 121.223 0.047 0.000 2.017 162 L HA -0.109 4.222 4.340 -0.015 0.000 0.208 162 L C 2.245 179.143 176.870 0.048 0.000 1.073 162 L CA 1.753 56.621 54.840 0.046 0.000 0.745 162 L CB -0.358 41.726 42.059 0.042 0.000 0.894 162 L HN 0.415 nan 8.230 nan 0.000 0.432 163 L N -1.299 119.952 121.223 0.046 0.000 2.217 163 L HA -0.155 4.176 4.340 -0.015 0.000 0.211 163 L C 2.267 179.181 176.870 0.074 0.000 1.107 163 L CA 0.706 55.559 54.840 0.023 0.000 0.783 163 L CB -0.453 41.613 42.059 0.010 0.000 0.919 163 L HN 0.301 nan 8.230 nan 0.000 0.442 164 L N -0.719 120.563 121.223 0.097 0.000 2.492 164 L HA -0.011 4.320 4.340 -0.015 0.000 0.223 164 L C 0.721 177.644 176.870 0.090 0.000 1.132 164 L CA 0.028 54.936 54.840 0.113 0.000 0.850 164 L CB -0.203 41.919 42.059 0.105 0.000 0.966 164 L HN 0.155 nan 8.230 nan 0.000 0.454 165 D N 0.051 120.493 120.400 0.071 0.000 2.338 165 D HA -0.011 4.621 4.640 -0.015 0.000 0.255 165 D C 1.271 177.609 176.300 0.063 0.000 1.237 165 D CA -0.253 53.785 54.000 0.062 0.000 0.883 165 D CB 1.271 42.103 40.800 0.053 0.000 1.087 165 D HN 0.277 nan 8.370 nan 0.000 0.485 166 C N 1.709 121.055 119.300 0.076 0.000 2.422 166 C HA -0.081 4.370 4.460 -0.015 0.000 0.286 166 C C 2.196 177.231 174.990 0.074 0.000 1.412 166 C CA 0.821 59.893 59.018 0.090 0.000 1.786 166 C CB -1.808 26.010 27.740 0.130 0.000 1.835 166 C HN 0.713 nan 8.230 nan 0.000 0.533 167 T N -1.568 113.023 114.554 0.060 0.000 3.067 167 T HA 0.048 4.389 4.350 -0.015 0.000 0.261 167 T C 1.493 176.225 174.700 0.054 0.000 1.110 167 T CA 1.247 63.378 62.100 0.051 0.000 1.113 167 T CB -0.395 68.498 68.868 0.042 0.000 0.917 167 T HN 0.410 nan 8.240 nan 0.000 0.499 168 V N 0.379 120.325 119.914 0.053 0.000 2.379 168 V HA 0.319 4.430 4.120 -0.015 0.000 0.243 168 V C 1.005 177.125 176.094 0.045 0.000 1.035 168 V CA 0.693 63.036 62.300 0.072 0.000 1.035 168 V CB 0.479 32.345 31.823 0.072 0.000 0.673 168 V HN 0.487 nan 8.190 nan 0.000 0.457 169 V N -0.714 119.166 119.914 -0.056 0.000 2.924 169 V HA 0.774 4.885 4.120 -0.015 0.000 0.300 169 V C -0.932 175.110 176.094 -0.087 0.000 1.227 169 V CA -0.514 61.640 62.300 -0.243 0.000 0.954 169 V CB 1.750 33.133 31.823 -0.734 0.000 1.055 169 V HN 0.275 nan 8.190 nan 0.000 0.429 170 A N 4.425 127.213 122.820 -0.052 0.000 2.396 170 A HA 0.598 4.909 4.320 -0.015 0.000 0.279 170 A C 1.321 178.951 177.584 0.075 0.000 1.165 170 A CA 0.609 52.676 52.037 0.051 0.000 0.824 170 A CB -0.246 18.797 19.000 0.071 0.000 1.100 170 A HN 2.651 nan 8.150 nan 0.000 0.516 171 G N 1.479 110.341 108.800 0.103 0.000 2.221 171 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.265 171 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.265 171 G C -0.122 174.833 174.900 0.091 0.000 1.041 171 G CA 0.323 45.470 45.100 0.079 0.000 0.807 171 G HN 0.906 nan 8.290 nan 0.000 0.502 172 F N 2.259 122.204 119.950 -0.009 0.000 2.405 172 F HA 0.539 5.056 4.527 -0.016 0.000 0.358 172 F C 1.212 177.055 175.800 0.072 0.000 1.151 172 F CA 0.298 58.310 58.000 0.021 0.000 1.161 172 F CB 0.357 39.334 39.000 -0.038 0.000 1.245 172 F HN 0.245 nan 8.300 nan 0.000 0.545 173 G N 3.771 112.572 108.800 0.002 0.000 2.616 173 G HA2 -0.042 3.909 3.960 -0.015 0.000 0.268 173 G HA3 -0.042 3.909 3.960 -0.015 0.000 0.268 173 G C 0.791 175.685 174.900 -0.011 0.000 1.213 173 G CA -0.474 44.627 45.100 0.001 0.000 0.926 173 G HN 0.619 nan 8.290 nan 0.000 0.523 174 N N -0.451 118.236 118.700 -0.022 0.000 2.061 174 N HA -0.191 4.540 4.740 -0.015 0.000 0.193 174 N C 2.225 177.674 175.510 -0.101 0.000 1.030 174 N CA 1.658 54.723 53.050 0.025 0.000 0.856 174 N CB -0.268 38.275 38.487 0.094 0.000 1.023 174 N HN 0.538 nan 8.380 nan 0.000 0.424 175 I N -0.673 119.586 120.570 -0.518 0.000 2.151 175 I HA -0.353 3.808 4.170 -0.015 0.000 0.243 175 I C 1.363 177.167 176.117 -0.522 0.000 1.080 175 I CA 1.549 62.283 61.300 -0.943 0.000 1.339 175 I CB -0.184 36.941 38.000 -1.458 0.000 1.039 175 I HN 0.271 nan 8.210 nan 0.000 0.409 176 Y N -0.468 119.693 120.300 -0.231 0.000 2.373 176 Y HA -0.132 4.409 4.550 -0.014 0.000 0.293 176 Y C 2.422 178.434 175.900 0.187 0.000 1.129 176 Y CA 0.817 58.802 58.100 -0.191 0.000 1.226 176 Y CB -0.345 37.684 38.460 -0.718 0.000 1.000 176 Y HN 0.015 nan 8.280 nan 0.000 0.549 177 V N 0.251 120.392 119.914 0.379 0.000 2.261 177 V HA -0.301 3.810 4.120 -0.015 0.000 0.246 177 V C 1.676 177.962 176.094 0.320 0.000 1.047 177 V CA 2.180 64.738 62.300 0.431 0.000 1.015 177 V CB -0.511 31.505 31.823 0.321 0.000 0.642 177 V HN 0.355 nan 8.190 nan 0.000 0.446 178 D N -0.429 120.135 120.400 0.274 0.000 2.117 178 D HA -0.134 4.498 4.640 -0.015 0.000 0.197 178 D C 2.312 178.807 176.300 0.324 0.000 0.987 178 D CA 1.016 55.202 54.000 0.310 0.000 0.829 178 D CB -0.247 40.782 40.800 0.382 0.000 0.961 178 D HN 0.400 nan 8.370 nan 0.000 0.460 179 E N 0.463 120.837 120.200 0.290 0.000 2.077 179 E HA -0.091 4.251 4.350 -0.015 0.000 0.193 179 E C 2.231 179.061 176.600 0.384 0.000 0.989 179 E CA 0.687 57.292 56.400 0.342 0.000 0.800 179 E CB -0.318 29.561 29.700 0.298 0.000 0.746 179 E HN 0.147 nan 8.360 nan 0.000 0.452 180 S N 1.128 117.047 115.700 0.364 0.000 2.368 180 S HA -0.073 4.389 4.470 -0.015 0.000 0.225 180 S C 2.200 176.936 174.600 0.227 0.000 1.030 180 S CA 0.701 59.087 58.200 0.310 0.000 0.999 180 S CB -0.225 63.197 63.200 0.370 0.000 0.844 180 S HN 0.164 nan 8.310 nan 0.000 0.459 181 L N 0.056 121.421 121.223 0.237 0.000 2.046 181 L HA -0.095 4.236 4.340 -0.015 0.000 0.208 181 L C 2.247 179.216 176.870 0.166 0.000 1.077 181 L CA 1.314 56.258 54.840 0.173 0.000 0.747 181 L CB -0.507 41.658 42.059 0.176 0.000 0.896 181 L HN 0.276 nan 8.230 nan 0.000 0.432 182 F N 1.075 121.095 119.950 0.117 0.000 2.069 182 F HA -0.247 4.271 4.527 -0.015 0.000 0.298 182 F C 2.662 178.458 175.800 -0.008 0.000 1.113 182 F CA 1.615 59.659 58.000 0.073 0.000 1.214 182 F CB -0.195 38.864 39.000 0.097 0.000 0.978 182 F HN -0.152 nan 8.300 nan 0.000 0.474 183 R N -0.021 120.484 120.500 0.008 0.000 2.152 183 R HA -0.054 4.277 4.340 -0.015 0.000 0.232 183 R C 2.191 178.395 176.300 -0.160 0.000 1.117 183 R CA 1.040 57.058 56.100 -0.137 0.000 0.981 183 R CB -0.606 29.743 30.300 0.081 0.000 0.870 183 R HN 0.398 nan 8.270 nan 0.000 0.451 184 A N -0.102 122.671 122.820 -0.078 0.000 2.178 184 A HA 0.226 4.537 4.320 -0.015 0.000 0.211 184 A C 1.353 178.876 177.584 -0.101 0.000 1.157 184 A CA 0.636 52.637 52.037 -0.061 0.000 0.780 184 A CB 0.024 19.024 19.000 0.002 0.000 0.828 184 A HN 0.393 nan 8.150 nan 0.000 0.476 185 G N -0.647 108.050 108.800 -0.172 0.000 2.198 185 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.257 185 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.257 185 G C -0.091 174.766 174.900 -0.072 0.000 1.042 185 G CA 0.447 45.446 45.100 -0.167 0.000 0.791 185 G HN 0.493 nan 8.290 nan 0.000 0.502 186 I N 0.303 120.855 120.570 -0.031 0.000 2.406 186 I HA 0.399 4.560 4.170 -0.015 0.000 0.290 186 I C 0.870 176.994 176.117 0.012 0.000 0.999 186 I CA -1.086 60.211 61.300 -0.006 0.000 1.124 186 I CB 1.622 39.625 38.000 0.005 0.000 1.289 186 I HN -0.053 nan 8.210 nan 0.000 0.441 187 L N 7.929 129.142 121.223 -0.016 0.000 2.453 187 L HA 0.121 4.452 4.340 -0.015 0.000 0.272 187 L C -1.318 175.514 176.870 -0.064 0.000 1.182 187 L CA -1.168 53.631 54.840 -0.068 0.000 0.858 187 L CB 0.611 42.596 42.059 -0.124 0.000 1.120 187 L HN 0.404 nan 8.230 nan 0.000 0.474 188 P HA -0.085 nan 4.420 nan 0.000 0.220 188 P C 1.197 178.471 177.300 -0.044 0.000 1.148 188 P CA 0.800 63.887 63.100 -0.022 0.000 0.803 188 P CB 0.240 31.947 31.700 0.011 0.000 0.782 189 G N -0.816 107.921 108.800 -0.104 0.000 2.813 189 G HA2 -0.065 3.886 3.960 -0.015 0.000 0.209 189 G HA3 -0.065 3.886 3.960 -0.015 0.000 0.209 189 G C 0.701 175.570 174.900 -0.051 0.000 1.150 189 G CA -0.216 44.838 45.100 -0.077 0.000 0.785 189 G HN 0.125 nan 8.290 nan 0.000 0.535 190 R N 1.050 121.522 120.500 -0.048 0.000 2.537 190 R HA 0.070 4.401 4.340 -0.015 0.000 0.281 190 R C -2.511 173.781 176.300 -0.014 0.000 0.988 190 R CA -1.194 54.889 56.100 -0.029 0.000 1.077 190 R CB -0.020 30.267 30.300 -0.023 0.000 0.932 190 R HN 0.072 nan 8.270 nan 0.000 0.409 191 P HA -0.040 nan 4.420 nan 0.000 0.264 191 P C 0.229 177.529 177.300 -0.000 0.000 1.193 191 P CA 0.345 63.443 63.100 -0.003 0.000 0.763 191 P CB 0.616 32.314 31.700 -0.004 0.000 0.810 192 A N 4.623 127.446 122.820 0.005 0.000 1.940 192 A HA -0.205 4.107 4.320 -0.015 0.000 0.219 192 A C 2.052 179.638 177.584 0.004 0.000 1.176 192 A CA 2.168 54.211 52.037 0.008 0.000 0.631 192 A CB -1.494 17.515 19.000 0.015 0.000 0.814 192 A HN 0.546 nan 8.150 nan 0.000 0.446 193 A N 0.013 122.834 122.820 0.002 0.000 2.168 193 A HA 0.063 4.374 4.320 -0.015 0.000 0.215 193 A C 2.258 179.840 177.584 -0.004 0.000 1.152 193 A CA 1.701 53.738 52.037 -0.001 0.000 0.716 193 A CB -0.689 18.311 19.000 -0.000 0.000 0.794 193 A HN 0.988 nan 8.150 nan 0.000 0.465 194 S N -1.064 114.634 115.700 -0.004 0.000 2.527 194 S HA 0.197 4.658 4.470 -0.015 0.000 0.222 194 S C 0.355 174.950 174.600 -0.008 0.000 0.985 194 S CA -0.210 57.986 58.200 -0.007 0.000 0.921 194 S CB -0.495 62.700 63.200 -0.008 0.000 0.772 194 S HN 0.158 nan 8.310 nan 0.000 0.529 195 L N 3.871 125.090 121.223 -0.007 0.000 2.410 195 L HA 0.333 4.665 4.340 -0.015 0.000 0.273 195 L C 0.893 177.756 176.870 -0.012 0.000 1.152 195 L CA 0.149 54.983 54.840 -0.009 0.000 0.855 195 L CB 0.789 42.845 42.059 -0.006 0.000 1.129 195 L HN 0.400 nan 8.230 nan 0.000 0.463 196 S N 1.538 117.229 115.700 -0.014 0.000 2.608 196 S HA 0.134 4.595 4.470 -0.015 0.000 0.261 196 S C 1.336 175.924 174.600 -0.021 0.000 1.314 196 S CA -0.169 58.021 58.200 -0.017 0.000 0.992 196 S CB 0.755 63.945 63.200 -0.016 0.000 0.935 196 S HN 0.582 nan 8.310 nan 0.000 0.564 197 S N 0.876 116.561 115.700 -0.024 0.000 2.374 197 S HA -0.163 4.298 4.470 -0.015 0.000 0.227 197 S C 1.808 176.390 174.600 -0.031 0.000 1.037 197 S CA 1.648 59.829 58.200 -0.032 0.000 1.024 197 S CB -0.546 62.635 63.200 -0.033 0.000 0.861 197 S HN 0.827 nan 8.310 nan 0.000 0.456 198 K N 1.074 121.459 120.400 -0.025 0.000 2.057 198 K HA -0.129 4.183 4.320 -0.015 0.000 0.207 198 K C 1.985 178.574 176.600 -0.019 0.000 1.049 198 K CA 1.442 57.716 56.287 -0.022 0.000 0.931 198 K CB -0.094 32.394 32.500 -0.020 0.000 0.714 198 K HN 0.380 nan 8.250 nan 0.000 0.440 199 E N 0.372 120.561 120.200 -0.018 0.000 2.106 199 E HA -0.149 4.192 4.350 -0.015 0.000 0.192 199 E C 2.019 178.614 176.600 -0.008 0.000 0.984 199 E CA 0.866 57.258 56.400 -0.013 0.000 0.806 199 E CB 0.048 29.740 29.700 -0.013 0.000 0.750 199 E HN 0.294 nan 8.360 nan 0.000 0.458 200 I N 1.091 121.652 120.570 -0.015 0.000 2.226 200 I HA -0.223 3.939 4.170 -0.015 0.000 0.245 200 I C 2.413 178.523 176.117 -0.013 0.000 1.100 200 I CA 1.334 62.623 61.300 -0.017 0.000 1.374 200 I CB -0.726 37.252 38.000 -0.037 0.000 1.057 200 I HN 0.122 nan 8.210 nan 0.000 0.413 201 E N 1.139 121.323 120.200 -0.025 0.000 2.051 201 E HA -0.266 4.076 4.350 -0.015 0.000 0.192 201 E C 2.278 178.895 176.600 0.028 0.000 0.991 201 E CA 1.402 57.789 56.400 -0.021 0.000 0.799 201 E CB -0.090 29.590 29.700 -0.035 0.000 0.748 201 E HN 0.160 nan 8.360 nan 0.000 0.449 202 R N -0.044 120.465 120.500 0.015 0.000 2.075 202 R HA -0.087 4.244 4.340 -0.015 0.000 0.232 202 R C 2.176 178.497 176.300 0.035 0.000 1.126 202 R CA 1.250 57.362 56.100 0.019 0.000 0.963 202 R CB -0.814 29.484 30.300 -0.003 0.000 0.858 202 R HN 0.334 nan 8.270 nan 0.000 0.435 203 L N 0.415 121.660 121.223 0.036 0.000 2.017 203 L HA -0.173 4.159 4.340 -0.015 0.000 0.208 203 L C 2.345 179.253 176.870 0.062 0.000 1.073 203 L CA 2.255 57.122 54.840 0.045 0.000 0.745 203 L CB -1.017 41.064 42.059 0.037 0.000 0.894 203 L HN 0.444 nan 8.230 nan 0.000 0.432 204 H N -0.194 118.857 119.070 -0.033 0.000 2.319 204 H HA -0.224 4.322 4.556 -0.016 0.000 0.299 204 H C 2.088 177.426 175.328 0.016 0.000 1.092 204 H CA 2.101 58.118 56.048 -0.052 0.000 1.302 204 H CB 0.065 29.709 29.762 -0.196 0.000 1.373 204 H HN 0.621 nan 8.280 nan 0.000 0.497 205 E N 0.026 120.292 120.200 0.111 0.000 2.058 205 E HA -0.174 4.167 4.350 -0.015 0.000 0.194 205 E C 2.043 178.660 176.600 0.028 0.000 0.997 205 E CA 1.346 57.790 56.400 0.074 0.000 0.801 205 E CB 0.183 29.932 29.700 0.081 0.000 0.746 205 E HN 0.502 nan 8.360 nan 0.000 0.450 206 E N 0.085 120.312 120.200 0.046 0.000 2.152 206 E HA -0.155 4.187 4.350 -0.015 0.000 0.192 206 E C 2.134 178.807 176.600 0.121 0.000 0.983 206 E CA 0.835 57.282 56.400 0.079 0.000 0.818 206 E CB -0.235 29.515 29.700 0.083 0.000 0.758 206 E HN 0.451 nan 8.360 nan 0.000 0.467 207 M N 0.277 119.936 119.600 0.097 0.000 2.080 207 M HA -0.164 4.307 4.480 -0.015 0.000 0.260 207 M C 2.424 178.840 176.300 0.193 0.000 1.068 207 M CA 1.274 56.687 55.300 0.188 0.000 1.109 207 M CB -0.336 32.216 32.600 -0.080 0.000 1.342 207 M HN -0.057 nan 8.290 nan 0.000 0.405 208 V N 0.253 120.177 119.914 0.017 0.000 2.343 208 V HA -0.257 3.854 4.120 -0.015 0.000 0.247 208 V C 2.599 178.713 176.094 0.034 0.000 1.051 208 V CA 2.012 64.318 62.300 0.011 0.000 1.036 208 V CB -1.258 30.519 31.823 -0.076 0.000 0.654 208 V HN 0.533 nan 8.190 nan 0.000 0.451 209 A N -0.287 122.560 122.820 0.044 0.000 1.877 209 A HA -0.217 4.094 4.320 -0.015 0.000 0.216 209 A C 2.408 180.021 177.584 0.050 0.000 1.186 209 A CA 2.527 54.594 52.037 0.050 0.000 0.620 209 A CB -0.984 18.056 19.000 0.066 0.000 0.822 209 A HN 0.502 nan 8.150 nan 0.000 0.443 210 T N -0.215 114.390 114.554 0.084 0.000 2.674 210 T HA -0.082 4.259 4.350 -0.015 0.000 0.265 210 T C 1.861 176.485 174.700 -0.127 0.000 1.039 210 T CA 1.499 63.639 62.100 0.068 0.000 1.150 210 T CB -0.293 68.688 68.868 0.187 0.000 0.864 210 T HN 0.393 nan 8.240 nan 0.000 0.427 211 I N 0.661 121.114 120.570 -0.195 0.000 2.500 211 I HA 0.015 4.176 4.170 -0.015 0.000 0.252 211 I C 2.532 178.500 176.117 -0.248 0.000 1.142 211 I CA 0.743 61.771 61.300 -0.453 0.000 1.451 211 I CB -0.312 37.373 38.000 -0.524 0.000 1.093 211 I HN 0.320 nan 8.210 nan 0.000 0.430 212 G N 0.019 108.755 108.800 -0.107 0.000 2.418 212 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.217 212 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.217 212 G C 1.458 176.324 174.900 -0.057 0.000 1.158 212 G CA 0.672 45.736 45.100 -0.061 0.000 0.771 212 G HN 0.405 nan 8.290 nan 0.000 0.545 213 E N 0.422 120.594 120.200 -0.046 0.000 2.077 213 E HA -0.035 4.306 4.350 -0.015 0.000 0.193 213 E C 2.898 179.471 176.600 -0.046 0.000 0.989 213 E CA 0.825 57.210 56.400 -0.025 0.000 0.800 213 E CB -0.175 29.530 29.700 0.009 0.000 0.746 213 E HN 0.411 nan 8.360 nan 0.000 0.452 214 A N 0.979 123.739 122.820 -0.099 0.000 1.969 214 A HA -0.134 4.177 4.320 -0.015 0.000 0.218 214 A C 2.468 180.000 177.584 -0.087 0.000 1.169 214 A CA 1.476 53.455 52.037 -0.097 0.000 0.635 214 A CB -0.642 18.233 19.000 -0.209 0.000 0.810 214 A HN 0.252 nan 8.150 nan 0.000 0.445 215 V N -3.787 116.063 119.914 -0.108 0.000 2.871 215 V HA 0.293 4.405 4.120 -0.015 0.000 0.256 215 V C 1.582 177.650 176.094 -0.043 0.000 1.082 215 V CA 1.290 63.545 62.300 -0.075 0.000 1.105 215 V CB -1.650 30.125 31.823 -0.080 0.000 0.713 215 V HN 0.624 nan 8.190 nan 0.000 0.473 239 L N 0.962 122.046 121.223 -0.233 0.000 2.370 239 L HA 0.484 4.815 4.340 -0.015 0.000 0.266 239 L C 0.239 176.909 176.870 -0.335 0.000 1.002 239 L CA -0.747 53.968 54.840 -0.208 0.000 0.818 239 L CB 2.225 44.229 42.059 -0.093 0.000 1.325 239 L HN 0.888 nan 8.230 nan 0.000 0.418 240 Y N 0.787 120.994 120.300 -0.156 0.000 2.441 240 Y HA -0.010 4.530 4.550 -0.015 0.000 0.288 240 Y C 1.743 177.372 175.900 -0.451 0.000 1.118 240 Y CA 0.904 58.778 58.100 -0.376 0.000 1.215 240 Y CB 0.588 38.633 38.460 -0.691 0.000 1.118 240 Y HN 0.468 nan 8.280 nan 0.000 0.547 241 V N -4.818 115.005 119.914 -0.152 0.000 3.229 241 V HA 0.186 4.297 4.120 -0.015 0.000 0.239 241 V C -0.004 176.001 176.094 -0.148 0.000 1.390 241 V CA -0.329 61.893 62.300 -0.130 0.000 1.231 241 V CB -0.785 31.013 31.823 -0.041 0.000 1.025 241 V HN 0.071 nan 8.190 nan 0.000 0.461 242 Y N 3.664 123.793 120.300 -0.285 0.000 2.569 242 Y HA 0.492 5.034 4.550 -0.014 0.000 0.332 242 Y C 1.388 176.932 175.900 -0.593 0.000 1.120 242 Y CA 1.172 58.918 58.100 -0.589 0.000 1.416 242 Y CB 0.452 38.700 38.460 -0.353 0.000 1.210 242 Y HN 0.659 nan 8.280 nan 0.000 0.528 243 G N 5.230 113.139 108.800 -1.486 0.000 2.168 243 G HA2 -0.337 3.615 3.960 -0.015 0.000 0.263 243 G HA3 -0.337 3.615 3.960 -0.015 0.000 0.263 243 G C 0.917 175.627 174.900 -0.316 0.000 0.977 243 G CA 0.468 45.135 45.100 -0.722 0.000 0.659 243 G HN 0.698 nan 8.290 nan 0.000 0.533 244 R N 0.391 120.737 120.500 -0.256 0.000 2.507 244 R HA 0.120 4.451 4.340 -0.015 0.000 0.298 244 R C 1.088 177.341 176.300 -0.077 0.000 0.999 244 R CA 0.063 56.081 56.100 -0.136 0.000 1.082 244 R CB 0.251 30.471 30.300 -0.133 0.000 1.246 244 R HN 0.712 nan 8.270 nan 0.000 0.553 245 Q N 0.481 120.263 119.800 -0.029 0.000 2.333 245 Q HA -0.001 4.330 4.340 -0.015 0.000 0.299 245 Q C 0.737 176.706 176.000 -0.051 0.000 1.067 245 Q CA 1.403 57.187 55.803 -0.032 0.000 0.943 245 Q CB 0.615 29.344 28.738 -0.016 0.000 1.233 245 Q HN 0.340 nan 8.270 nan 0.000 0.401 246 G N 2.792 111.556 108.800 -0.059 0.000 2.267 246 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.257 246 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.257 246 G C 0.008 174.883 174.900 -0.042 0.000 0.998 246 G CA 0.271 45.343 45.100 -0.048 0.000 0.620 246 G HN 0.711 nan 8.290 nan 0.000 0.529 247 N N 1.791 120.462 118.700 -0.047 0.000 2.493 247 N HA 0.511 5.242 4.740 -0.015 0.000 0.275 247 N C -2.799 172.690 175.510 -0.034 0.000 1.186 247 N CA -1.320 51.706 53.050 -0.041 0.000 0.978 247 N CB 0.966 39.423 38.487 -0.050 0.000 1.184 247 N HN 0.094 nan 8.380 nan 0.000 0.487 248 P HA 0.038 nan 4.420 nan 0.000 0.271 248 P C 0.137 177.437 177.300 0.000 0.000 1.216 248 P CA -0.430 62.667 63.100 -0.004 0.000 0.776 248 P CB 0.406 32.109 31.700 0.006 0.000 0.881 249 C N 4.448 123.761 119.300 0.021 0.000 2.611 249 C HA 0.020 4.472 4.460 -0.015 0.000 0.416 249 C C 1.838 176.878 174.990 0.083 0.000 1.366 249 C CA 0.222 59.267 59.018 0.045 0.000 1.761 249 C CB -1.131 26.679 27.740 0.117 0.000 2.619 249 C HN 0.599 nan 8.230 nan 0.000 0.606 250 K N 2.608 123.075 120.400 0.112 0.000 2.439 250 K HA -0.071 4.240 4.320 -0.015 0.000 0.197 250 K C 2.218 178.941 176.600 0.205 0.000 1.041 250 K CA 0.995 57.376 56.287 0.156 0.000 0.970 250 K CB 0.092 32.707 32.500 0.190 0.000 0.773 250 K HN 0.745 nan 8.250 nan 0.000 0.479 251 R N 0.050 120.697 120.500 0.245 0.000 2.146 251 R HA -0.023 4.308 4.340 -0.015 0.000 0.206 251 R C 1.893 178.273 176.300 0.134 0.000 1.049 251 R CA 1.344 57.567 56.100 0.205 0.000 1.029 251 R CB 0.285 30.733 30.300 0.246 0.000 0.949 251 R HN 0.373 nan 8.270 nan 0.000 0.471 252 C N -2.924 116.456 119.300 0.133 0.000 3.882 252 C HA 0.581 5.033 4.460 -0.015 0.000 0.340 252 C C 1.373 176.406 174.990 0.071 0.000 1.563 252 C CA 0.100 59.172 59.018 0.090 0.000 1.870 252 C CB 0.505 28.297 27.740 0.087 0.000 2.795 252 C HN 0.618 nan 8.230 nan 0.000 0.692 253 G N 1.405 110.248 108.800 0.072 0.000 2.205 253 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.261 253 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.261 253 G C 0.087 175.010 174.900 0.038 0.000 0.980 253 G CA 0.623 45.751 45.100 0.047 0.000 0.632 253 G HN 0.702 nan 8.290 nan 0.000 0.533 254 T N 3.524 118.107 114.554 0.049 0.000 2.916 254 T HA 0.440 4.781 4.350 -0.015 0.000 0.303 254 T C -2.053 172.658 174.700 0.018 0.000 1.025 254 T CA -0.194 61.928 62.100 0.037 0.000 1.142 254 T CB 1.306 70.206 68.868 0.053 0.000 0.947 254 T HN 0.108 nan 8.240 nan 0.000 0.544 255 P HA 0.089 nan 4.420 nan 0.000 0.264 255 P C -0.056 177.210 177.300 -0.057 0.000 1.193 255 P CA -0.393 62.691 63.100 -0.027 0.000 0.763 255 P CB 0.226 31.908 31.700 -0.031 0.000 0.810 256 I N 3.294 123.821 120.570 -0.071 0.000 2.648 256 I HA 0.043 4.205 4.170 -0.015 0.000 0.284 256 I C 1.156 177.158 176.117 -0.191 0.000 1.153 256 I CA 0.381 61.609 61.300 -0.121 0.000 1.426 256 I CB -0.467 37.478 38.000 -0.092 0.000 1.381 256 I HN 0.409 nan 8.210 nan 0.000 0.571 257 E N 4.914 124.878 120.200 -0.393 0.000 2.221 257 E HA 0.488 4.829 4.350 -0.015 0.000 0.268 257 E C -0.576 175.751 176.600 -0.455 0.000 0.933 257 E CA -0.980 55.142 56.400 -0.464 0.000 0.809 257 E CB 2.518 31.840 29.700 -0.629 0.000 1.190 257 E HN 0.347 nan 8.360 nan 0.000 0.406 258 K N 1.393 121.642 120.400 -0.252 0.000 2.397 258 K HA 0.397 4.708 4.320 -0.015 0.000 0.253 258 K C -1.134 175.423 176.600 -0.072 0.000 0.932 258 K CA -0.283 55.879 56.287 -0.207 0.000 0.795 258 K CB 1.531 33.884 32.500 -0.245 0.000 1.159 258 K HN 0.696 nan 8.250 nan 0.000 0.424 259 T N -1.423 113.141 114.554 0.017 0.000 2.716 259 T HA 0.465 4.807 4.350 -0.015 0.000 0.286 259 T C -0.831 173.875 174.700 0.010 0.000 1.052 259 T CA -0.788 61.346 62.100 0.056 0.000 1.024 259 T CB 1.218 70.183 68.868 0.161 0.000 1.349 259 T HN 0.152 nan 8.240 nan 0.000 0.525 260 V N 1.288 121.212 119.914 0.017 0.000 2.370 260 V HA 0.670 4.781 4.120 -0.015 0.000 0.279 260 V C -0.577 175.529 176.094 0.020 0.000 1.029 260 V CA -0.502 61.805 62.300 0.011 0.000 0.870 260 V CB 1.024 32.852 31.823 0.009 0.000 0.984 260 V HN 0.800 nan 8.190 nan 0.000 0.451 261 V N 3.568 123.497 119.914 0.025 0.000 2.686 261 V HA 0.704 4.815 4.120 -0.015 0.000 0.306 261 V C 0.502 176.618 176.094 0.036 0.000 1.065 261 V CA -0.159 62.156 62.300 0.024 0.000 0.894 261 V CB 1.549 33.382 31.823 0.017 0.000 1.004 261 V HN 1.244 nan 8.190 nan 0.000 0.424 262 A N 3.519 126.358 122.820 0.032 0.000 2.799 262 A HA 0.025 4.337 4.320 -0.015 0.000 0.287 262 A C 1.696 179.307 177.584 0.045 0.000 1.484 262 A CA 1.463 53.524 52.037 0.040 0.000 0.813 262 A CB -1.589 17.441 19.000 0.050 0.000 1.009 262 A HN 2.807 nan 8.150 nan 0.000 0.545 263 G N -2.658 106.165 108.800 0.038 0.000 2.153 263 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.252 263 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.252 263 G C 0.015 174.942 174.900 0.046 0.000 0.994 263 G CA 0.913 46.036 45.100 0.039 0.000 0.698 263 G HN 1.280 nan 8.290 nan 0.000 0.521 264 R N -0.360 120.170 120.500 0.049 0.000 2.744 264 R HA 0.618 4.949 4.340 -0.015 0.000 0.279 264 R C 0.594 176.916 176.300 0.037 0.000 0.977 264 R CA -0.408 55.728 56.100 0.060 0.000 0.906 264 R CB 1.069 31.424 30.300 0.092 0.000 1.197 264 R HN 0.541 nan 8.270 nan 0.000 0.463 265 G N 1.032 109.845 108.800 0.022 0.000 2.272 265 G HA2 0.209 4.160 3.960 -0.015 0.000 0.247 265 G HA3 0.209 4.160 3.960 -0.015 0.000 0.247 265 G C -0.621 174.217 174.900 -0.103 0.000 1.272 265 G CA 0.477 45.532 45.100 -0.073 0.000 0.921 265 G HN 0.339 nan 8.290 nan 0.000 0.495 266 T N 2.389 116.814 114.554 -0.215 0.000 2.928 266 T HA 0.431 4.772 4.350 -0.015 0.000 0.296 266 T C -0.906 173.729 174.700 -0.108 0.000 1.000 266 T CA -0.476 61.601 62.100 -0.039 0.000 0.989 266 T CB 1.238 70.157 68.868 0.085 0.000 1.005 266 T HN 0.631 nan 8.240 nan 0.000 0.442 267 H N 2.055 121.252 119.070 0.212 0.000 2.492 267 H HA 0.696 5.243 4.556 -0.015 0.000 0.345 267 H C -0.730 174.761 175.328 0.272 0.000 1.136 267 H CA -0.640 55.485 56.048 0.128 0.000 1.202 267 H CB 1.190 30.965 29.762 0.022 0.000 1.524 267 H HN 0.776 nan 8.280 nan 0.000 0.506 268 Y N -1.364 119.040 120.300 0.173 0.000 2.641 268 Y HA 0.413 4.954 4.550 -0.015 0.000 0.333 268 Y C -1.355 174.646 175.900 0.168 0.000 1.174 268 Y CA -1.553 56.660 58.100 0.188 0.000 1.057 268 Y CB 0.478 39.033 38.460 0.159 0.000 1.322 268 Y HN 0.820 nan 8.280 nan 0.000 0.457 269 C N 5.189 124.707 119.300 0.363 0.000 2.285 269 C HA 0.501 4.953 4.460 -0.015 0.000 0.335 269 C C -1.183 174.007 174.990 0.333 0.000 1.267 269 C CA -2.021 57.157 59.018 0.266 0.000 1.762 269 C CB 0.491 28.480 27.740 0.415 0.000 2.365 269 C HN 0.732 nan 8.230 nan 0.000 0.527 270 P HA -0.061 nan 4.420 nan 0.000 0.233 270 P C 1.212 178.613 177.300 0.168 0.000 1.167 270 P CA 0.966 64.238 63.100 0.287 0.000 0.770 270 P CB 0.017 31.850 31.700 0.222 0.000 0.837 271 R N -0.613 119.969 120.500 0.136 0.000 2.087 271 R HA 0.067 4.398 4.340 -0.015 0.000 0.216 271 R C 1.933 178.273 176.300 0.067 0.000 1.114 271 R CA 0.878 57.032 56.100 0.090 0.000 1.002 271 R CB -0.602 29.744 30.300 0.076 0.000 0.903 271 R HN 0.033 nan 8.270 nan 0.000 0.445 272 C N 0.964 120.314 119.300 0.083 0.000 2.446 272 C HA 0.088 4.539 4.460 -0.015 0.000 0.279 272 C C 0.703 175.654 174.990 -0.065 0.000 1.366 272 C CA 0.244 59.246 59.018 -0.025 0.000 1.763 272 C CB -0.548 27.137 27.740 -0.091 0.000 1.929 272 C HN 0.483 nan 8.230 nan 0.000 0.509 273 Q N 0.050 119.871 119.800 0.035 0.000 2.282 273 Q HA 0.542 4.874 4.340 -0.015 0.000 0.260 273 Q C -0.162 175.856 176.000 0.030 0.000 0.964 273 Q CA 0.013 55.834 55.803 0.029 0.000 0.880 273 Q CB 1.822 30.631 28.738 0.118 0.000 1.286 273 Q HN 0.299 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 4.331 4.340 -0.015 0.000 0.208 274 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 274 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535