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 3gpp_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 XXXXXXXLYV 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 0.000 177.285 177.300 -0.026 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 E N 0.282 120.466 120.200 -0.027 0.000 2.351 3 E HA 0.166 4.515 4.350 -0.002 0.000 0.255 3 E C 1.104 177.708 176.600 0.006 0.000 1.188 3 E CA -0.601 55.794 56.400 -0.008 0.000 0.940 3 E CB 1.095 30.810 29.700 0.024 0.000 1.094 3 E HN 0.616 nan 8.360 nan 0.000 0.474 4 L N 1.761 122.986 121.223 0.003 0.000 2.043 4 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 4 L C -0.931 175.909 176.870 -0.050 0.000 1.075 4 L CA 1.713 56.523 54.840 -0.051 0.000 0.752 4 L CB -0.903 41.100 42.059 -0.093 0.000 0.891 4 L HN 0.364 nan 8.230 nan 0.000 0.432 5 P HA -0.150 nan 4.420 nan 0.000 0.218 5 P C 1.104 178.395 177.300 -0.015 0.000 1.149 5 P CA 1.421 64.493 63.100 -0.047 0.000 0.817 5 P CB 0.070 31.743 31.700 -0.044 0.000 0.785 6 E N -0.842 119.361 120.200 0.005 0.000 2.107 6 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 6 E C 1.896 178.500 176.600 0.006 0.000 0.982 6 E CA 0.754 57.159 56.400 0.008 0.000 0.809 6 E CB -0.449 29.258 29.700 0.012 0.000 0.756 6 E HN -0.001 nan 8.360 nan 0.000 0.459 7 V N 1.248 121.156 119.914 -0.009 0.000 2.343 7 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 7 V C 2.299 178.382 176.094 -0.018 0.000 1.051 7 V CA 1.926 64.218 62.300 -0.013 0.000 1.036 7 V CB -0.412 31.380 31.823 -0.052 0.000 0.654 7 V HN 0.210 nan 8.190 nan 0.000 0.451 8 E N 0.697 120.880 120.200 -0.028 0.000 2.110 8 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 8 E C 2.180 178.765 176.600 -0.024 0.000 0.988 8 E CA 2.094 58.476 56.400 -0.031 0.000 0.804 8 E CB -0.553 29.125 29.700 -0.036 0.000 0.745 8 E HN 0.582 nan 8.360 nan 0.000 0.458 9 T N 0.592 115.138 114.554 -0.012 0.000 2.708 9 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 9 T C 1.920 176.623 174.700 0.006 0.000 1.037 9 T CA 1.511 63.609 62.100 -0.003 0.000 1.146 9 T CB -0.304 68.567 68.868 0.005 0.000 0.865 9 T HN 0.155 nan 8.240 nan 0.000 0.435 10 I N 0.679 121.261 120.570 0.020 0.000 2.163 10 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 10 I C 2.847 178.962 176.117 -0.004 0.000 1.085 10 I CA 1.384 62.709 61.300 0.042 0.000 1.347 10 I CB -0.385 37.672 38.000 0.094 0.000 1.044 10 I HN 0.129 nan 8.210 nan 0.000 0.408 11 R N 1.020 121.494 120.500 -0.044 0.000 2.094 11 R HA -0.248 4.090 4.340 -0.002 0.000 0.239 11 R C 2.529 178.782 176.300 -0.080 0.000 1.137 11 R CA 2.044 58.082 56.100 -0.103 0.000 0.943 11 R CB -0.322 29.917 30.300 -0.102 0.000 0.850 11 R HN 0.261 nan 8.270 nan 0.000 0.433 12 R N -0.177 120.294 120.500 -0.048 0.000 2.081 12 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 12 R C 2.164 178.448 176.300 -0.026 0.000 1.131 12 R CA 2.207 58.285 56.100 -0.037 0.000 0.960 12 R CB -0.221 30.064 30.300 -0.025 0.000 0.856 12 R HN 0.480 nan 8.270 nan 0.000 0.436 13 T N -1.408 113.139 114.554 -0.012 0.000 3.009 13 T HA -0.041 4.307 4.350 -0.002 0.000 0.258 13 T C 1.796 176.500 174.700 0.008 0.000 1.063 13 T CA 0.354 62.456 62.100 0.003 0.000 1.139 13 T CB -0.123 68.756 68.868 0.019 0.000 0.890 13 T HN 0.130 nan 8.240 nan 0.000 0.471 14 L N 0.824 122.050 121.223 0.005 0.000 2.056 14 L HA 0.242 4.580 4.340 -0.002 0.000 0.207 14 L C 2.251 179.111 176.870 -0.015 0.000 1.078 14 L CA 1.149 55.998 54.840 0.016 0.000 0.749 14 L CB -1.165 40.901 42.059 0.012 0.000 0.901 14 L HN 0.274 nan 8.230 nan 0.000 0.433 15 L N 1.090 122.280 121.223 -0.055 0.000 1.978 15 L HA -0.151 4.188 4.340 -0.002 0.000 0.218 15 L C -0.588 176.251 176.870 -0.052 0.000 1.075 15 L CA 2.437 57.236 54.840 -0.068 0.000 0.767 15 L CB -2.000 40.009 42.059 -0.082 0.000 0.890 15 L HN 0.242 nan 8.230 nan 0.000 0.434 16 P HA -0.154 nan 4.420 nan 0.000 0.222 16 P C 1.927 179.203 177.300 -0.040 0.000 1.147 16 P CA 1.401 64.479 63.100 -0.037 0.000 0.790 16 P CB -0.110 31.575 31.700 -0.025 0.000 0.780 17 L N -0.750 120.457 121.223 -0.026 0.000 2.478 17 L HA 0.074 4.412 4.340 -0.002 0.000 0.223 17 L C 2.293 179.121 176.870 -0.070 0.000 1.140 17 L CA 0.875 55.704 54.840 -0.018 0.000 0.842 17 L CB -0.455 41.622 42.059 0.031 0.000 0.953 17 L HN 0.018 nan 8.230 nan 0.000 0.452 18 I N -6.168 114.338 120.570 -0.108 0.000 4.730 18 I HA 0.189 4.357 4.170 -0.002 0.000 0.332 18 I C 0.794 176.759 176.117 -0.252 0.000 1.299 18 I CA -0.303 60.846 61.300 -0.252 0.000 1.294 18 I CB 0.645 38.575 38.000 -0.117 0.000 1.317 18 I HN -0.212 nan 8.210 nan 0.000 0.457 19 V N 4.245 124.075 119.914 -0.140 0.000 2.617 19 V HA 0.286 4.405 4.120 -0.002 0.000 0.304 19 V C 1.514 177.530 176.094 -0.129 0.000 1.040 19 V CA 1.944 64.177 62.300 -0.112 0.000 1.149 19 V CB 0.152 31.931 31.823 -0.074 0.000 0.914 19 V HN 0.850 nan 8.190 nan 0.000 0.487 20 G N 4.529 113.263 108.800 -0.111 0.000 2.179 20 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 20 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 20 G C 0.279 175.106 174.900 -0.122 0.000 0.977 20 G CA 0.464 45.508 45.100 -0.092 0.000 0.641 20 G HN 0.721 nan 8.290 nan 0.000 0.533 21 K N 0.995 121.255 120.400 -0.234 0.000 2.218 21 K HA 0.503 4.822 4.320 -0.002 0.000 0.276 21 K C -0.127 176.416 176.600 -0.096 0.000 1.022 21 K CA 0.112 56.216 56.287 -0.305 0.000 0.946 21 K CB 0.871 32.833 32.500 -0.897 0.000 1.000 21 K HN 0.103 nan 8.250 nan 0.000 0.468 22 T N 2.972 117.570 114.554 0.073 0.000 2.794 22 T HA 0.350 4.699 4.350 -0.002 0.000 0.280 22 T C 0.377 175.271 174.700 0.324 0.000 0.987 22 T CA -0.664 61.532 62.100 0.160 0.000 0.993 22 T CB 0.545 69.469 68.868 0.093 0.000 0.939 22 T HN 0.335 nan 8.240 nan 0.000 0.449 23 I N 2.928 123.667 120.570 0.283 0.000 2.533 23 I HA 0.128 4.297 4.170 -0.002 0.000 0.284 23 I C 1.491 177.670 176.117 0.104 0.000 1.109 23 I CA 0.191 61.610 61.300 0.198 0.000 1.412 23 I CB 0.823 38.903 38.000 0.132 0.000 1.396 23 I HN 0.818 nan 8.210 nan 0.000 0.543 24 E N 3.666 123.907 120.200 0.068 0.000 2.434 24 E HA 0.050 4.399 4.350 -0.002 0.000 0.207 24 E C -0.283 176.323 176.600 0.010 0.000 0.929 24 E CA 0.144 56.570 56.400 0.043 0.000 1.001 24 E CB 0.770 30.503 29.700 0.054 0.000 1.016 24 E HN 0.693 nan 8.360 nan 0.000 0.502 25 D N -0.967 119.424 120.400 -0.015 0.000 2.648 25 D HA 0.284 4.923 4.640 -0.002 0.000 0.244 25 D C -1.846 174.409 176.300 -0.075 0.000 1.244 25 D CA -0.515 53.462 54.000 -0.038 0.000 0.772 25 D CB 2.438 43.218 40.800 -0.034 0.000 1.379 25 D HN -0.105 nan 8.370 nan 0.000 0.428 26 V N 2.677 122.528 119.914 -0.106 0.000 2.524 26 V HA 0.519 4.638 4.120 -0.002 0.000 0.297 26 V C -0.423 175.522 176.094 -0.249 0.000 1.035 26 V CA -0.695 61.480 62.300 -0.208 0.000 0.867 26 V CB 1.782 33.525 31.823 -0.134 0.000 1.004 26 V HN 0.413 nan 8.190 nan 0.000 0.426 27 R N 5.011 125.294 120.500 -0.361 0.000 2.338 27 R HA 0.755 5.093 4.340 -0.002 0.000 0.317 27 R C -1.156 174.625 176.300 -0.866 0.000 0.968 27 R CA -0.544 55.250 56.100 -0.510 0.000 0.849 27 R CB 2.181 32.268 30.300 -0.354 0.000 1.128 27 R HN 0.587 nan 8.270 nan 0.000 0.448 28 I N 3.461 123.531 120.570 -0.834 0.000 2.410 28 I HA 0.224 4.393 4.170 -0.002 0.000 0.286 28 I C -0.200 175.539 176.117 -0.629 0.000 1.009 28 I CA -0.369 60.537 61.300 -0.657 0.000 1.111 28 I CB 1.264 39.046 38.000 -0.363 0.000 1.262 28 I HN 0.619 nan 8.210 nan 0.000 0.443 29 F N 4.181 124.183 119.950 0.086 0.000 2.717 29 F HA 0.166 4.692 4.527 -0.002 0.000 0.297 29 F C 0.589 176.560 175.800 0.285 0.000 1.113 29 F CA -0.343 57.748 58.000 0.152 0.000 1.319 29 F CB 0.320 39.412 39.000 0.154 0.000 1.097 29 F HN 0.421 nan 8.300 nan 0.000 0.595 30 W N 3.465 124.845 121.300 0.134 0.000 2.517 30 W HA 0.282 4.940 4.660 -0.002 0.000 0.301 30 W C -2.511 173.963 176.519 -0.074 0.000 1.002 30 W CA -1.943 55.412 57.345 0.018 0.000 1.415 30 W CB 1.698 31.104 29.460 -0.090 0.000 1.275 30 W HN -0.125 nan 8.180 nan 0.000 0.413 31 P HA -0.168 nan 4.420 nan 0.000 0.219 31 P C 1.286 178.299 177.300 -0.478 0.000 1.146 31 P CA 1.596 64.437 63.100 -0.433 0.000 0.808 31 P CB 0.376 31.834 31.700 -0.402 0.000 0.779 32 N N -0.658 117.609 118.700 -0.721 0.000 2.364 32 N HA -0.092 4.647 4.740 -0.002 0.000 0.183 32 N C 1.507 176.919 175.510 -0.163 0.000 1.022 32 N CA 0.764 53.562 53.050 -0.420 0.000 0.883 32 N CB -0.558 37.709 38.487 -0.368 0.000 0.965 32 N HN 0.130 nan 8.380 nan 0.000 0.438 33 I N 0.530 121.056 120.570 -0.074 0.000 2.361 33 I HA -0.144 4.024 4.170 -0.002 0.000 0.251 33 I C 0.445 176.425 176.117 -0.228 0.000 1.133 33 I CA 0.475 61.751 61.300 -0.041 0.000 1.413 33 I CB -0.808 37.219 38.000 0.045 0.000 1.073 33 I HN -0.052 nan 8.210 nan 0.000 0.424 34 I N 1.988 122.337 120.570 -0.368 0.000 2.436 34 I HA 0.045 4.214 4.170 -0.002 0.000 0.289 34 I C 1.522 177.411 176.117 -0.379 0.000 1.083 34 I CA 0.484 61.470 61.300 -0.524 0.000 1.372 34 I CB 0.372 37.929 38.000 -0.739 0.000 1.408 34 I HN 0.029 nan 8.210 nan 0.000 0.516 35 R N 3.649 123.893 120.500 -0.426 0.000 2.250 35 R HA 0.243 4.582 4.340 -0.002 0.000 0.194 35 R C 0.245 176.398 176.300 -0.245 0.000 0.927 35 R CA 0.338 56.193 56.100 -0.407 0.000 1.052 35 R CB 0.070 29.956 30.300 -0.689 0.000 1.055 35 R HN 0.591 nan 8.270 nan 0.000 0.537 36 H N 0.559 119.430 119.070 -0.331 0.000 3.026 36 H HA 0.311 4.866 4.556 -0.002 0.000 0.352 36 H C -2.822 172.464 175.328 -0.071 0.000 1.090 36 H CA -1.884 54.056 56.048 -0.179 0.000 1.268 36 H CB 3.083 32.715 29.762 -0.218 0.000 1.816 36 H HN -0.207 nan 8.280 nan 0.000 0.518 37 P HA 0.105 nan 4.420 nan 0.000 0.270 37 P C 0.972 178.068 177.300 -0.340 0.000 1.223 37 P CA 0.232 62.862 63.100 -0.783 0.000 0.785 37 P CB 0.663 32.088 31.700 -0.458 0.000 0.923 38 R N 1.293 121.626 120.500 -0.278 0.000 2.091 38 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 38 R C 0.911 177.116 176.300 -0.158 0.000 1.136 38 R CA 1.892 57.893 56.100 -0.166 0.000 0.959 38 R CB -1.695 28.543 30.300 -0.103 0.000 0.856 38 R HN 0.611 nan 8.270 nan 0.000 0.437 39 D N -0.069 120.247 120.400 -0.140 0.000 2.339 39 D HA 0.054 4.693 4.640 -0.002 0.000 0.256 39 D C 1.238 177.478 176.300 -0.101 0.000 1.214 39 D CA 0.607 54.538 54.000 -0.115 0.000 0.877 39 D CB 1.377 42.124 40.800 -0.088 0.000 1.111 39 D HN 0.327 nan 8.370 nan 0.000 0.478 40 S N 3.020 118.642 115.700 -0.130 0.000 2.428 40 S HA -0.142 4.327 4.470 -0.002 0.000 0.230 40 S C 1.392 175.974 174.600 -0.030 0.000 1.014 40 S CA 0.601 58.724 58.200 -0.128 0.000 0.957 40 S CB -0.237 62.825 63.200 -0.230 0.000 0.784 40 S HN 0.613 nan 8.310 nan 0.000 0.499 41 E N 1.761 121.931 120.200 -0.050 0.000 2.160 41 E HA -0.083 4.266 4.350 -0.002 0.000 0.195 41 E C 2.348 178.944 176.600 -0.007 0.000 0.991 41 E CA 1.114 57.495 56.400 -0.031 0.000 0.810 41 E CB -0.383 29.290 29.700 -0.044 0.000 0.742 41 E HN 0.758 nan 8.360 nan 0.000 0.466 42 A N 0.987 123.802 122.820 -0.008 0.000 1.897 42 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 42 A C 1.938 179.532 177.584 0.017 0.000 1.181 42 A CA 0.667 52.696 52.037 -0.013 0.000 0.620 42 A CB -0.664 18.308 19.000 -0.046 0.000 0.821 42 A HN 0.326 nan 8.150 nan 0.000 0.443 43 F N 1.169 121.050 119.950 -0.115 0.000 2.095 43 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 43 F C 2.485 178.250 175.800 -0.058 0.000 1.104 43 F CA 1.641 59.585 58.000 -0.094 0.000 1.232 43 F CB -0.264 38.667 39.000 -0.116 0.000 0.987 43 F HN 0.255 nan 8.300 nan 0.000 0.475 44 A N 0.447 123.381 122.820 0.190 0.000 1.877 44 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 44 A C 2.370 179.934 177.584 -0.033 0.000 1.186 44 A CA 1.747 53.822 52.037 0.063 0.000 0.620 44 A CB -1.612 17.406 19.000 0.030 0.000 0.822 44 A HN 0.535 nan 8.150 nan 0.000 0.443 45 A N 0.617 123.421 122.820 -0.027 0.000 1.972 45 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 45 A C 2.221 179.776 177.584 -0.049 0.000 1.169 45 A CA 1.699 53.716 52.037 -0.034 0.000 0.635 45 A CB -0.513 18.472 19.000 -0.026 0.000 0.810 45 A HN 0.724 nan 8.150 nan 0.000 0.446 46 R N -1.280 119.174 120.500 -0.077 0.000 2.153 46 R HA 0.055 4.393 4.340 -0.002 0.000 0.218 46 R C 1.598 177.841 176.300 -0.096 0.000 1.072 46 R CA 1.295 57.346 56.100 -0.082 0.000 0.990 46 R CB -0.357 29.888 30.300 -0.091 0.000 0.889 46 R HN 0.355 nan 8.270 nan 0.000 0.452 47 M N 1.371 120.890 119.600 -0.136 0.000 2.254 47 M HA 0.112 4.591 4.480 -0.002 0.000 0.265 47 M C 1.067 177.348 176.300 -0.032 0.000 1.066 47 M CA 0.553 55.787 55.300 -0.108 0.000 1.123 47 M CB -0.388 32.139 32.600 -0.121 0.000 1.388 47 M HN 0.065 nan 8.290 nan 0.000 0.425 48 I N 1.070 121.626 120.570 -0.023 0.000 2.741 48 I HA -0.042 4.126 4.170 -0.002 0.000 0.288 48 I C 1.476 177.598 176.117 0.009 0.000 1.192 48 I CA 0.896 62.197 61.300 0.001 0.000 1.426 48 I CB -0.039 37.958 38.000 -0.005 0.000 1.367 48 I HN 0.644 nan 8.210 nan 0.000 0.563 49 G N 4.058 112.875 108.800 0.028 0.000 2.195 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 0.227 175.144 174.900 0.030 0.000 0.984 49 G CA -0.402 44.715 45.100 0.029 0.000 0.633 49 G HN 0.615 nan 8.290 nan 0.000 0.525 50 Q N 0.787 120.604 119.800 0.029 0.000 2.259 50 Q HA 0.536 4.875 4.340 -0.002 0.000 0.246 50 Q C -0.327 175.703 176.000 0.051 0.000 0.920 50 Q CA 0.206 56.025 55.803 0.026 0.000 0.895 50 Q CB 1.146 29.887 28.738 0.005 0.000 1.220 50 Q HN 0.223 nan 8.270 nan 0.000 0.439 51 T N 1.210 115.785 114.554 0.035 0.000 2.829 51 T HA 0.277 4.626 4.350 -0.002 0.000 0.282 51 T C -0.186 174.524 174.700 0.017 0.000 0.990 51 T CA -0.624 61.493 62.100 0.030 0.000 1.028 51 T CB 1.145 70.019 68.868 0.009 0.000 0.951 51 T HN 0.262 nan 8.240 nan 0.000 0.460 52 V N 5.190 125.107 119.914 0.005 0.000 2.479 52 V HA 0.154 4.273 4.120 -0.002 0.000 0.281 52 V C 1.232 177.314 176.094 -0.020 0.000 1.031 52 V CA -0.026 62.274 62.300 0.001 0.000 1.038 52 V CB 0.524 32.337 31.823 -0.016 0.000 0.981 52 V HN 0.737 nan 8.190 nan 0.000 0.478 53 R N 3.128 123.624 120.500 -0.007 0.000 2.279 53 R HA 0.387 4.726 4.340 -0.002 0.000 0.195 53 R C 0.692 176.977 176.300 -0.025 0.000 0.905 53 R CA 0.680 56.770 56.100 -0.017 0.000 1.044 53 R CB 0.855 31.149 30.300 -0.010 0.000 1.056 53 R HN 0.813 nan 8.270 nan 0.000 0.535 54 G N 0.186 108.971 108.800 -0.026 0.000 2.495 54 G HA2 0.464 4.423 3.960 -0.002 0.000 0.294 54 G HA3 0.464 4.423 3.960 -0.002 0.000 0.294 54 G C -2.241 172.607 174.900 -0.088 0.000 1.397 54 G CA -0.515 44.554 45.100 -0.051 0.000 0.790 54 G HN -0.013 nan 8.290 nan 0.000 0.486 55 L N 0.193 121.332 121.223 -0.140 0.000 2.528 55 L HA 0.665 5.004 4.340 -0.002 0.000 0.267 55 L C -0.568 176.186 176.870 -0.193 0.000 0.961 55 L CA -0.474 54.209 54.840 -0.262 0.000 0.866 55 L CB 1.715 43.549 42.059 -0.375 0.000 1.248 55 L HN 0.732 nan 8.230 nan 0.000 0.404 56 E N 3.301 123.397 120.200 -0.173 0.000 2.339 56 E HA 0.636 4.985 4.350 -0.002 0.000 0.262 56 E C -1.209 175.335 176.600 -0.094 0.000 0.934 56 E CA -1.114 55.225 56.400 -0.102 0.000 0.802 56 E CB 2.689 32.355 29.700 -0.056 0.000 1.275 56 E HN 0.442 nan 8.360 nan 0.000 0.427 57 R N 1.152 121.625 120.500 -0.045 0.000 2.686 57 R HA 0.429 4.768 4.340 -0.002 0.000 0.286 57 R C -1.036 175.285 176.300 0.035 0.000 0.969 57 R CA -0.623 55.473 56.100 -0.007 0.000 0.898 57 R CB 1.228 31.514 30.300 -0.024 0.000 1.183 57 R HN 0.408 nan 8.270 nan 0.000 0.456 58 R N 2.587 123.148 120.500 0.101 0.000 2.473 58 R HA 0.286 4.625 4.340 -0.002 0.000 0.303 58 R C -0.009 176.413 176.300 0.204 0.000 1.002 58 R CA 0.280 56.458 56.100 0.130 0.000 0.884 58 R CB 1.872 32.245 30.300 0.121 0.000 1.173 58 R HN 1.035 nan 8.270 nan 0.000 0.464 59 G N 3.196 112.068 108.800 0.120 0.000 2.591 59 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.298 59 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.298 59 G C 0.425 175.324 174.900 -0.002 0.000 1.195 59 G CA 0.364 45.517 45.100 0.088 0.000 0.989 59 G HN 0.579 nan 8.290 nan 0.000 0.551 60 K N 0.145 120.471 120.400 -0.124 0.000 2.387 60 K HA 0.317 4.636 4.320 -0.002 0.000 0.198 60 K C 0.085 176.404 176.600 -0.468 0.000 1.022 60 K CA -0.227 55.868 56.287 -0.320 0.000 1.128 60 K CB 0.129 32.388 32.500 -0.402 0.000 0.853 60 K HN 0.255 nan 8.250 nan 0.000 0.523 61 F N 1.306 121.235 119.950 -0.034 0.000 2.410 61 F HA 0.226 4.751 4.527 -0.002 0.000 0.348 61 F C 0.480 176.288 175.800 0.013 0.000 1.106 61 F CA -0.772 57.246 58.000 0.031 0.000 1.163 61 F CB 0.607 39.670 39.000 0.105 0.000 1.129 61 F HN -0.235 nan 8.300 nan 0.000 0.516 62 L N 3.975 125.335 121.223 0.229 0.000 2.307 62 L HA 0.396 4.735 4.340 -0.002 0.000 0.282 62 L C -0.032 176.908 176.870 0.116 0.000 1.051 62 L CA -0.600 54.279 54.840 0.065 0.000 0.804 62 L CB 1.351 43.396 42.059 -0.024 0.000 1.197 62 L HN 0.538 nan 8.230 nan 0.000 0.431 63 K N 4.071 124.453 120.400 -0.029 0.000 2.464 63 K HA 0.381 4.700 4.320 -0.002 0.000 0.252 63 K C -1.246 175.316 176.600 -0.063 0.000 1.000 63 K CA -0.518 55.797 56.287 0.046 0.000 0.951 63 K CB 0.626 33.147 32.500 0.035 0.000 1.183 63 K HN 0.281 nan 8.250 nan 0.000 0.445 64 F N 4.881 124.821 119.950 -0.017 0.000 2.445 64 F HA 0.220 4.746 4.527 -0.002 0.000 0.359 64 F C 0.368 176.139 175.800 -0.050 0.000 1.101 64 F CA -0.590 57.370 58.000 -0.067 0.000 1.177 64 F CB 0.626 39.544 39.000 -0.138 0.000 1.110 64 F HN 0.196 nan 8.300 nan 0.000 0.522 65 L N 5.659 126.930 121.223 0.080 0.000 2.264 65 L HA 0.452 4.790 4.340 -0.002 0.000 0.289 65 L C -0.023 176.871 176.870 0.041 0.000 1.044 65 L CA -0.259 54.609 54.840 0.046 0.000 0.807 65 L CB 0.761 42.827 42.059 0.010 0.000 1.192 65 L HN 0.643 nan 8.230 nan 0.000 0.425 66 L N 1.299 122.541 121.223 0.032 0.000 2.755 66 L HA 0.444 4.782 4.340 -0.002 0.000 0.243 66 L C 0.790 177.666 176.870 0.011 0.000 1.579 66 L CA -0.852 53.998 54.840 0.017 0.000 1.669 66 L CB 0.357 42.417 42.059 0.001 0.000 2.294 66 L HN 0.460 nan 8.230 nan 0.000 0.588 67 D N -0.257 120.147 120.400 0.007 0.000 2.110 67 D HA -0.089 4.549 4.640 -0.002 0.000 0.202 67 D C 1.874 178.179 176.300 0.008 0.000 0.975 67 D CA 1.511 55.515 54.000 0.006 0.000 0.839 67 D CB 0.210 41.013 40.800 0.006 0.000 0.996 67 D HN 0.401 nan 8.370 nan 0.000 0.464 68 R N -0.125 120.380 120.500 0.008 0.000 2.316 68 R HA 0.090 4.429 4.340 -0.002 0.000 0.201 68 R C -0.346 175.967 176.300 0.021 0.000 0.888 68 R CA 0.002 56.110 56.100 0.013 0.000 1.041 68 R CB 0.708 31.015 30.300 0.011 0.000 1.115 68 R HN -0.137 nan 8.270 nan 0.000 0.559 69 D N 0.836 121.245 120.400 0.015 0.000 2.228 69 D HA 0.447 5.086 4.640 -0.002 0.000 0.247 69 D C -1.122 175.201 176.300 0.039 0.000 0.995 69 D CA -0.326 53.689 54.000 0.024 0.000 0.903 69 D CB 2.003 42.795 40.800 -0.014 0.000 1.205 69 D HN 0.318 nan 8.370 nan 0.000 0.459 70 A N 1.299 124.163 122.820 0.073 0.000 2.318 70 A HA 0.509 4.828 4.320 -0.002 0.000 0.324 70 A C -0.849 176.805 177.584 0.116 0.000 1.170 70 A CA -0.649 51.446 52.037 0.097 0.000 0.810 70 A CB 0.746 19.810 19.000 0.107 0.000 1.198 70 A HN 0.420 nan 8.150 nan 0.000 0.484 71 L N 3.590 124.891 121.223 0.131 0.000 2.264 71 L HA 0.683 5.022 4.340 -0.002 0.000 0.289 71 L C -1.118 175.936 176.870 0.307 0.000 1.044 71 L CA -0.054 54.885 54.840 0.165 0.000 0.807 71 L CB 0.458 42.520 42.059 0.005 0.000 1.192 71 L HN 0.516 nan 8.230 nan 0.000 0.425 72 I N 4.566 125.327 120.570 0.317 0.000 2.339 72 I HA 0.480 4.649 4.170 -0.002 0.000 0.290 72 I C 0.090 176.470 176.117 0.439 0.000 0.994 72 I CA 0.112 61.612 61.300 0.333 0.000 1.191 72 I CB 1.650 39.762 38.000 0.187 0.000 1.343 72 I HN 0.659 nan 8.210 nan 0.000 0.458 73 S N 5.552 121.558 115.700 0.511 0.000 2.521 73 S HA 0.491 4.960 4.470 -0.002 0.000 0.295 73 S C -1.242 173.670 174.600 0.521 0.000 1.098 73 S CA -0.515 57.991 58.200 0.510 0.000 0.999 73 S CB 0.749 64.314 63.200 0.609 0.000 1.034 73 S HN 0.624 nan 8.310 nan 0.000 0.483 74 H N 5.200 124.472 119.070 0.337 0.000 2.547 74 H HA 0.428 4.983 4.556 -0.002 0.000 0.342 74 H C 0.246 175.662 175.328 0.147 0.000 1.048 74 H CA -0.473 55.675 56.048 0.167 0.000 1.204 74 H CB 1.459 31.255 29.762 0.058 0.000 1.493 74 H HN 0.678 nan 8.280 nan 0.000 0.511 75 L N 3.806 125.145 121.223 0.192 0.000 2.509 75 L HA 0.030 4.369 4.340 -0.002 0.000 0.222 75 L C 1.377 178.448 176.870 0.335 0.000 1.123 75 L CA 0.029 55.042 54.840 0.288 0.000 0.856 75 L CB -0.060 42.115 42.059 0.193 0.000 0.985 75 L HN 0.566 nan 8.230 nan 0.000 0.456 76 R N -0.875 119.918 120.500 0.489 0.000 3.815 76 R HA -0.374 3.965 4.340 -0.002 0.000 0.470 76 R C 1.473 177.907 176.300 0.223 0.000 0.241 76 R CA 2.302 58.636 56.100 0.390 0.000 1.481 76 R CB -1.527 28.999 30.300 0.378 0.000 0.988 76 R HN 0.195 nan 8.270 nan 0.000 0.570 77 M N 0.042 119.752 119.600 0.182 0.000 2.287 77 M HA 0.099 4.578 4.480 -0.002 0.000 0.266 77 M C 1.729 178.064 176.300 0.057 0.000 1.079 77 M CA 2.777 58.131 55.300 0.090 0.000 1.146 77 M CB -0.624 32.010 32.600 0.055 0.000 1.374 77 M HN 0.518 nan 8.290 nan 0.000 0.435 78 E N -0.370 119.870 120.200 0.066 0.000 2.601 78 E HA 0.354 4.702 4.350 -0.002 0.000 0.219 78 E C 1.047 177.649 176.600 0.004 0.000 0.964 78 E CA -0.022 56.386 56.400 0.013 0.000 1.050 78 E CB 0.690 30.369 29.700 -0.035 0.000 1.068 78 E HN 0.690 nan 8.360 nan 0.000 0.496 79 G N 1.155 109.998 108.800 0.072 0.000 2.491 79 G HA2 0.283 4.242 3.960 -0.002 0.000 0.242 79 G HA3 0.283 4.242 3.960 -0.002 0.000 0.242 79 G C -0.235 174.662 174.900 -0.005 0.000 1.266 79 G CA -0.157 44.964 45.100 0.035 0.000 0.844 79 G HN -0.003 nan 8.290 nan 0.000 0.571 80 R N 0.239 120.655 120.500 -0.140 0.000 2.626 80 R HA 0.272 4.611 4.340 -0.002 0.000 0.274 80 R C -1.585 174.672 176.300 -0.072 0.000 1.031 80 R CA -0.741 55.336 56.100 -0.039 0.000 0.898 80 R CB 2.076 32.364 30.300 -0.020 0.000 1.222 80 R HN 0.612 nan 8.270 nan 0.000 0.455 81 Y N 0.327 120.755 120.300 0.213 0.000 2.387 81 Y HA 0.685 5.234 4.550 -0.002 0.000 0.330 81 Y C 0.220 176.224 175.900 0.174 0.000 1.133 81 Y CA -0.450 57.800 58.100 0.250 0.000 1.152 81 Y CB 2.262 40.914 38.460 0.320 0.000 1.215 81 Y HN 0.656 nan 8.280 nan 0.000 0.466 82 A N 1.794 124.835 122.820 0.368 0.000 2.549 82 A HA 0.747 5.066 4.320 -0.002 0.000 0.297 82 A C -1.923 175.816 177.584 0.258 0.000 1.061 82 A CA -0.662 51.521 52.037 0.243 0.000 0.690 82 A CB 1.241 20.334 19.000 0.154 0.000 1.287 82 A HN 0.444 nan 8.150 nan 0.000 0.402 83 V N 1.171 121.211 119.914 0.210 0.000 2.417 83 V HA 0.814 4.933 4.120 -0.002 0.000 0.291 83 V C 0.412 176.603 176.094 0.162 0.000 1.024 83 V CA 0.503 62.934 62.300 0.218 0.000 0.861 83 V CB 0.942 32.886 31.823 0.201 0.000 0.985 83 V HN 1.641 nan 8.190 nan 0.000 0.436 84 A N 3.387 126.303 122.820 0.161 0.000 2.568 84 A HA 0.817 5.136 4.320 -0.002 0.000 0.291 84 A C -0.397 177.255 177.584 0.114 0.000 1.159 84 A CA -0.471 51.636 52.037 0.116 0.000 0.679 84 A CB 1.619 20.674 19.000 0.092 0.000 1.285 84 A HN 0.725 nan 8.150 nan 0.000 0.428 85 S N -0.242 115.508 115.700 0.085 0.000 2.548 85 S HA 0.431 4.899 4.470 -0.002 0.000 0.277 85 S C 1.271 175.911 174.600 0.067 0.000 1.315 85 S CA 0.209 58.455 58.200 0.076 0.000 1.050 85 S CB 0.898 64.132 63.200 0.056 0.000 0.918 85 S HN 1.925 nan 8.310 nan 0.000 0.497 86 A N 4.774 127.635 122.820 0.068 0.000 2.225 86 A HA 0.090 4.409 4.320 -0.002 0.000 0.215 86 A C 1.661 179.268 177.584 0.038 0.000 1.164 86 A CA 0.876 52.945 52.037 0.053 0.000 0.710 86 A CB -0.552 18.480 19.000 0.053 0.000 0.780 86 A HN 0.871 nan 8.150 nan 0.000 0.473 87 L N -0.876 120.368 121.223 0.035 0.000 2.446 87 L HA 0.094 4.433 4.340 -0.002 0.000 0.219 87 L C 0.331 177.211 176.870 0.016 0.000 1.116 87 L CA 0.050 54.904 54.840 0.024 0.000 0.844 87 L CB -0.132 41.942 42.059 0.024 0.000 0.970 87 L HN 0.203 nan 8.230 nan 0.000 0.457 88 E N 0.722 120.933 120.200 0.019 0.000 2.283 88 E HA 0.337 4.686 4.350 -0.002 0.000 0.271 88 E C -2.099 174.500 176.600 -0.002 0.000 1.031 88 E CA -2.157 54.248 56.400 0.010 0.000 0.868 88 E CB 0.509 30.219 29.700 0.017 0.000 1.094 88 E HN -0.097 nan 8.360 nan 0.000 0.401 89 P HA 0.115 nan 4.420 nan 0.000 0.269 89 P C -0.188 177.088 177.300 -0.039 0.000 1.209 89 P CA -0.092 62.987 63.100 -0.035 0.000 0.776 89 P CB 0.453 32.127 31.700 -0.042 0.000 0.876 90 L N 1.648 122.834 121.223 -0.063 0.000 2.452 90 L HA 0.159 4.497 4.340 -0.002 0.000 0.267 90 L C 1.014 177.831 176.870 -0.088 0.000 1.188 90 L CA -0.402 54.397 54.840 -0.069 0.000 0.821 90 L CB 0.030 42.025 42.059 -0.106 0.000 1.102 90 L HN 0.380 nan 8.230 nan 0.000 0.470 91 E N 2.431 122.586 120.200 -0.076 0.000 2.392 91 E HA 0.164 4.512 4.350 -0.002 0.000 0.256 91 E C -2.208 174.301 176.600 -0.152 0.000 1.145 91 E CA -1.220 55.127 56.400 -0.088 0.000 0.929 91 E CB -0.070 29.597 29.700 -0.055 0.000 0.998 91 E HN 0.334 nan 8.360 nan 0.000 0.442 92 P HA -0.010 nan 4.420 nan 0.000 0.269 92 P C -0.867 176.227 177.300 -0.343 0.000 1.215 92 P CA 0.230 63.115 63.100 -0.357 0.000 0.780 92 P CB 0.224 31.678 31.700 -0.409 0.000 0.898 93 H N -2.805 116.122 119.070 -0.238 0.000 2.862 93 H HA -0.115 4.440 4.556 -0.002 0.000 0.290 93 H C -0.374 174.499 175.328 -0.758 0.000 1.211 93 H CA 0.733 56.538 56.048 -0.406 0.000 1.140 93 H CB -2.776 26.841 29.762 -0.241 0.000 1.341 93 H HN 0.308 nan 8.280 nan 0.000 0.392 94 T N 0.530 114.811 114.554 -0.456 0.000 2.761 94 T HA 0.112 4.461 4.350 -0.002 0.000 0.296 94 T C 0.968 175.559 174.700 -0.181 0.000 0.934 94 T CA -0.432 61.474 62.100 -0.324 0.000 1.091 94 T CB 0.717 69.515 68.868 -0.117 0.000 0.896 94 T HN 0.416 nan 8.240 nan 0.000 0.515 95 H N 1.344 120.563 119.070 0.249 0.000 2.788 95 H HA 0.353 4.907 4.556 -0.002 0.000 0.262 95 H C 0.211 175.706 175.328 0.277 0.000 0.968 95 H CA 0.284 56.554 56.048 0.370 0.000 1.218 95 H CB 0.821 30.792 29.762 0.347 0.000 1.443 95 H HN 0.280 nan 8.280 nan 0.000 0.478 96 V N 1.563 121.663 119.914 0.309 0.000 2.777 96 V HA 0.349 4.468 4.120 -0.002 0.000 0.306 96 V C -0.610 175.464 176.094 -0.033 0.000 1.112 96 V CA -0.838 61.450 62.300 -0.019 0.000 0.917 96 V CB 2.963 34.750 31.823 -0.059 0.000 1.018 96 V HN -0.159 nan 8.190 nan 0.000 0.426 97 V N 4.381 124.142 119.914 -0.254 0.000 2.531 97 V HA 0.567 4.685 4.120 -0.002 0.000 0.301 97 V C -1.046 174.779 176.094 -0.448 0.000 1.034 97 V CA -0.514 61.688 62.300 -0.163 0.000 0.865 97 V CB 1.870 33.717 31.823 0.039 0.000 0.995 97 V HN 0.696 nan 8.190 nan 0.000 0.424 98 F N 2.835 122.702 119.950 -0.138 0.000 2.385 98 F HA 0.477 5.003 4.527 -0.002 0.000 0.360 98 F C 0.489 175.931 175.800 -0.597 0.000 1.122 98 F CA -0.483 57.312 58.000 -0.343 0.000 1.090 98 F CB 0.950 39.709 39.000 -0.401 0.000 1.150 98 F HN 0.347 nan 8.300 nan 0.000 0.472 99 C N 4.635 123.749 119.300 -0.311 0.000 2.307 99 C HA 0.563 5.021 4.460 -0.002 0.000 0.340 99 C C 0.007 174.823 174.990 -0.290 0.000 1.275 99 C CA -0.972 57.886 59.018 -0.267 0.000 1.811 99 C CB -0.775 26.911 27.740 -0.090 0.000 2.372 99 C HN 0.538 nan 8.230 nan 0.000 0.531 100 F N 1.123 121.127 119.950 0.090 0.000 2.403 100 F HA 0.371 4.896 4.527 -0.002 0.000 0.326 100 F C 1.950 177.780 175.800 0.050 0.000 1.081 100 F CA -0.778 57.262 58.000 0.066 0.000 1.041 100 F CB 0.642 39.679 39.000 0.061 0.000 1.234 100 F HN 0.672 nan 8.300 nan 0.000 0.503 101 T N -3.285 111.419 114.554 0.249 0.000 3.025 101 T HA -0.158 4.190 4.350 -0.002 0.000 0.270 101 T C 0.822 175.593 174.700 0.118 0.000 1.126 101 T CA 1.225 63.408 62.100 0.138 0.000 1.105 101 T CB -0.559 68.370 68.868 0.102 0.000 0.884 101 T HN 0.609 nan 8.240 nan 0.000 0.522 102 D N 0.529 121.018 120.400 0.147 0.000 2.325 102 D HA 0.239 4.878 4.640 -0.002 0.000 0.225 102 D C 1.571 177.936 176.300 0.108 0.000 1.096 102 D CA 0.300 54.361 54.000 0.103 0.000 0.844 102 D CB -0.665 40.180 40.800 0.075 0.000 0.925 102 D HN 0.527 nan 8.370 nan 0.000 0.513 103 G N 0.196 109.072 108.800 0.125 0.000 2.179 103 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 103 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 103 G C 0.410 175.388 174.900 0.129 0.000 0.977 103 G CA 0.574 45.736 45.100 0.105 0.000 0.641 103 G HN 0.847 nan 8.290 nan 0.000 0.533 104 S N -0.857 114.962 115.700 0.199 0.000 2.730 104 S HA 0.833 5.301 4.470 -0.002 0.000 0.284 104 S C -0.344 174.436 174.600 0.301 0.000 1.153 104 S CA -0.224 58.122 58.200 0.243 0.000 0.995 104 S CB 2.530 65.884 63.200 0.257 0.000 1.058 104 S HN 0.444 nan 8.310 nan 0.000 0.552 105 E N -0.420 119.942 120.200 0.270 0.000 2.356 105 E HA 0.434 4.783 4.350 -0.002 0.000 0.275 105 E C -1.877 174.868 176.600 0.241 0.000 0.904 105 E CA -0.784 55.681 56.400 0.108 0.000 0.757 105 E CB 2.070 31.816 29.700 0.076 0.000 1.232 105 E HN 0.480 nan 8.360 nan 0.000 0.442 106 L N 2.738 124.063 121.223 0.170 0.000 2.265 106 L HA 0.416 4.754 4.340 -0.002 0.000 0.289 106 L C -0.958 176.147 176.870 0.392 0.000 1.033 106 L CA -0.014 55.045 54.840 0.366 0.000 0.814 106 L CB 0.465 42.764 42.059 0.401 0.000 1.203 106 L HN 0.426 nan 8.230 nan 0.000 0.423 107 R N 4.528 125.260 120.500 0.386 0.000 2.514 107 R HA 0.361 4.699 4.340 -0.002 0.000 0.301 107 R C -1.552 174.976 176.300 0.380 0.000 0.962 107 R CA -0.650 55.639 56.100 0.316 0.000 0.882 107 R CB 1.688 32.099 30.300 0.184 0.000 1.143 107 R HN 0.627 nan 8.270 nan 0.000 0.452 108 Y N 2.470 122.869 120.300 0.165 0.000 2.331 108 Y HA 0.438 4.987 4.550 -0.002 0.000 0.338 108 Y C -0.607 175.280 175.900 -0.021 0.000 0.976 108 Y CA -0.764 57.319 58.100 -0.028 0.000 1.137 108 Y CB 1.076 39.521 38.460 -0.025 0.000 1.172 108 Y HN 0.434 nan 8.280 nan 0.000 0.478 109 R N 4.197 124.245 120.500 -0.753 0.000 2.599 109 R HA 0.376 4.715 4.340 -0.002 0.000 0.295 109 R C -2.087 173.801 176.300 -0.687 0.000 0.963 109 R CA -0.625 55.130 56.100 -0.575 0.000 0.883 109 R CB 1.243 31.378 30.300 -0.276 0.000 1.171 109 R HN 0.747 nan 8.270 nan 0.000 0.450 110 D N 3.339 123.505 120.400 -0.391 0.000 2.419 110 D HA 0.066 4.704 4.640 -0.002 0.000 0.219 110 D C 0.564 176.861 176.300 -0.004 0.000 1.349 110 D CA -0.327 53.583 54.000 -0.150 0.000 0.964 110 D CB 1.788 42.571 40.800 -0.028 0.000 1.463 110 D HN 0.245 nan 8.370 nan 0.000 0.573 111 V N 3.606 123.406 119.914 -0.190 0.000 2.332 111 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 111 V C 2.303 178.244 176.094 -0.254 0.000 1.055 111 V CA 1.573 63.608 62.300 -0.441 0.000 1.038 111 V CB -0.298 31.233 31.823 -0.487 0.000 0.651 111 V HN 0.373 nan 8.190 nan 0.000 0.450 112 R N 0.128 120.537 120.500 -0.151 0.000 2.275 112 R HA 0.106 4.444 4.340 -0.002 0.000 0.199 112 R C 0.944 177.207 176.300 -0.061 0.000 0.989 112 R CA 0.216 56.222 56.100 -0.156 0.000 1.016 112 R CB -0.420 29.763 30.300 -0.195 0.000 0.918 112 R HN 0.447 nan 8.270 nan 0.000 0.473 113 K N -1.025 119.362 120.400 -0.023 0.000 3.148 113 K HA -0.230 4.088 4.320 -0.002 0.000 0.267 113 K C -0.373 176.346 176.600 0.198 0.000 0.996 113 K CA 0.562 56.786 56.287 -0.103 0.000 0.737 113 K CB -1.165 31.025 32.500 -0.517 0.000 1.308 113 K HN 0.177 nan 8.250 nan 0.000 0.470 114 F N -0.764 119.221 119.950 0.058 0.000 2.746 114 F HA 0.225 4.750 4.527 -0.002 0.000 0.313 114 F C 1.635 177.519 175.800 0.140 0.000 1.095 114 F CA 0.308 58.356 58.000 0.081 0.000 1.224 114 F CB 0.672 39.703 39.000 0.051 0.000 1.060 114 F HN 0.154 nan 8.300 nan 0.000 0.584 115 G N 0.186 109.185 108.800 0.332 0.000 2.651 115 G HA2 0.428 4.387 3.960 -0.002 0.000 0.260 115 G HA3 0.428 4.387 3.960 -0.002 0.000 0.260 115 G C -0.511 174.464 174.900 0.125 0.000 1.216 115 G CA 0.329 45.590 45.100 0.269 0.000 0.913 115 G HN 0.209 nan 8.290 nan 0.000 0.535 116 T N -2.575 112.049 114.554 0.116 0.000 2.909 116 T HA 0.709 5.057 4.350 -0.002 0.000 0.299 116 T C -0.511 174.261 174.700 0.119 0.000 1.073 116 T CA -0.819 61.334 62.100 0.089 0.000 0.999 116 T CB 1.870 70.857 68.868 0.198 0.000 1.098 116 T HN 0.405 nan 8.240 nan 0.000 0.477 117 M N 2.075 121.679 119.600 0.006 0.000 2.326 117 M HA 0.456 4.935 4.480 -0.002 0.000 0.292 117 M C -1.624 174.693 176.300 0.028 0.000 1.081 117 M CA -0.549 54.820 55.300 0.115 0.000 0.919 117 M CB 2.292 34.911 32.600 0.032 0.000 1.634 117 M HN 0.813 nan 8.290 nan 0.000 0.451 118 H N 0.787 119.980 119.070 0.206 0.000 2.667 118 H HA 0.661 5.216 4.556 -0.002 0.000 0.353 118 H C -1.230 174.153 175.328 0.091 0.000 1.072 118 H CA -0.600 55.518 56.048 0.116 0.000 1.214 118 H CB 1.991 31.807 29.762 0.090 0.000 1.600 118 H HN 0.322 nan 8.280 nan 0.000 0.527 119 V N 4.384 124.350 119.914 0.087 0.000 2.448 119 V HA 0.402 4.521 4.120 -0.002 0.000 0.295 119 V C -1.068 174.892 176.094 -0.223 0.000 1.025 119 V CA -0.639 61.649 62.300 -0.021 0.000 0.859 119 V CB 0.564 32.313 31.823 -0.123 0.000 0.988 119 V HN 0.672 nan 8.190 nan 0.000 0.431 120 Y N 1.498 121.873 120.300 0.126 0.000 2.581 120 Y HA 0.718 5.267 4.550 -0.002 0.000 0.345 120 Y C 0.537 176.458 175.900 0.036 0.000 1.036 120 Y CA -0.975 57.165 58.100 0.066 0.000 1.042 120 Y CB 1.644 40.088 38.460 -0.027 0.000 1.289 120 Y HN 0.712 nan 8.280 nan 0.000 0.471 121 A N 1.938 124.883 122.820 0.209 0.000 2.584 121 A HA 0.029 4.347 4.320 -0.002 0.000 0.239 121 A C 1.221 178.863 177.584 0.097 0.000 1.043 121 A CA 0.019 52.123 52.037 0.112 0.000 0.756 121 A CB 0.076 19.126 19.000 0.082 0.000 0.963 121 A HN 0.977 nan 8.150 nan 0.000 0.511 122 K N 1.177 121.615 120.400 0.063 0.000 2.107 122 K HA -0.239 4.079 4.320 -0.002 0.000 0.211 122 K C 1.780 178.391 176.600 0.017 0.000 1.049 122 K CA 2.000 58.312 56.287 0.043 0.000 0.927 122 K CB -0.070 32.445 32.500 0.026 0.000 0.714 122 K HN 0.940 nan 8.250 nan 0.000 0.452 123 E N 0.865 121.070 120.200 0.008 0.000 2.347 123 E HA -0.210 4.138 4.350 -0.002 0.000 0.196 123 E C 1.508 178.083 176.600 -0.042 0.000 1.008 123 E CA 1.222 57.614 56.400 -0.014 0.000 0.852 123 E CB 0.013 29.708 29.700 -0.009 0.000 0.783 123 E HN 0.466 nan 8.360 nan 0.000 0.505 124 E N 0.566 120.737 120.200 -0.047 0.000 2.276 124 E HA 0.105 4.454 4.350 -0.002 0.000 0.193 124 E C 2.030 178.480 176.600 -0.250 0.000 0.983 124 E CA 0.662 56.983 56.400 -0.133 0.000 0.861 124 E CB 0.047 29.689 29.700 -0.098 0.000 0.817 124 E HN 0.292 nan 8.360 nan 0.000 0.485 125 A N 1.652 124.383 122.820 -0.148 0.000 1.903 125 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 125 A C 1.695 179.148 177.584 -0.218 0.000 1.191 125 A CA 2.142 54.086 52.037 -0.155 0.000 0.638 125 A CB -0.658 18.355 19.000 0.022 0.000 0.823 125 A HN 0.239 nan 8.150 nan 0.000 0.451 126 D N -0.759 119.552 120.400 -0.148 0.000 2.310 126 D HA -0.088 4.551 4.640 -0.002 0.000 0.212 126 D C 1.727 177.930 176.300 -0.162 0.000 0.965 126 D CA 1.255 55.174 54.000 -0.135 0.000 0.879 126 D CB -0.171 40.580 40.800 -0.083 0.000 0.921 126 D HN 0.795 nan 8.370 nan 0.000 0.510 127 R N -0.465 119.913 120.500 -0.204 0.000 2.509 127 R HA 0.303 4.641 4.340 -0.002 0.000 0.300 127 R C 0.512 176.655 176.300 -0.262 0.000 0.985 127 R CA -0.360 55.624 56.100 -0.193 0.000 1.092 127 R CB 0.839 31.053 30.300 -0.143 0.000 1.237 127 R HN -0.150 nan 8.270 nan 0.000 0.546 128 R N 1.035 121.300 120.500 -0.393 0.000 2.867 128 R HA 0.463 4.802 4.340 -0.002 0.000 0.268 128 R C -2.888 173.186 176.300 -0.376 0.000 1.014 128 R CA -2.461 53.349 56.100 -0.483 0.000 0.946 128 R CB 1.585 31.259 30.300 -1.043 0.000 1.208 128 R HN -0.087 nan 8.270 nan 0.000 0.477 129 P HA 0.065 nan 4.420 nan 0.000 0.269 129 P C -2.000 175.069 177.300 -0.386 0.000 1.209 129 P CA -0.886 62.083 63.100 -0.218 0.000 0.776 129 P CB 0.417 32.083 31.700 -0.058 0.000 0.876 130 P HA 0.155 nan 4.420 nan 0.000 0.267 130 P C 0.841 177.811 177.300 -0.550 0.000 1.289 130 P CA 0.399 63.195 63.100 -0.507 0.000 0.866 130 P CB 0.302 31.679 31.700 -0.539 0.000 1.309 131 L N -0.741 120.180 121.223 -0.504 0.000 2.341 131 L HA 0.072 4.411 4.340 -0.002 0.000 0.214 131 L C 2.554 179.302 176.870 -0.202 0.000 1.115 131 L CA 0.840 55.456 54.840 -0.374 0.000 0.820 131 L CB -0.926 40.956 42.059 -0.296 0.000 0.944 131 L HN -0.062 nan 8.230 nan 0.000 0.452 132 A N 0.577 123.280 122.820 -0.195 0.000 1.927 132 A HA -0.257 4.062 4.320 -0.002 0.000 0.220 132 A C 1.938 179.474 177.584 -0.079 0.000 1.185 132 A CA 2.086 54.040 52.037 -0.137 0.000 0.639 132 A CB -0.296 18.619 19.000 -0.140 0.000 0.820 132 A HN 0.425 nan 8.150 nan 0.000 0.451 133 E N -1.552 118.615 120.200 -0.054 0.000 2.548 133 E HA 0.277 4.626 4.350 -0.002 0.000 0.206 133 E C -0.522 176.084 176.600 0.010 0.000 1.005 133 E CA -0.536 55.854 56.400 -0.017 0.000 0.951 133 E CB 0.272 29.967 29.700 -0.008 0.000 1.035 133 E HN 0.407 nan 8.360 nan 0.000 0.470 134 L N 1.195 122.426 121.223 0.012 0.000 2.578 134 L HA 0.133 4.471 4.340 -0.002 0.000 0.279 134 L C 0.890 177.789 176.870 0.048 0.000 1.227 134 L CA 0.682 55.556 54.840 0.056 0.000 0.900 134 L CB 0.386 42.488 42.059 0.072 0.000 1.144 134 L HN 0.074 nan 8.230 nan 0.000 0.496 135 G N 5.185 114.019 108.800 0.057 0.000 2.588 135 G HA2 0.407 4.365 3.960 -0.002 0.000 0.278 135 G HA3 0.407 4.365 3.960 -0.002 0.000 0.278 135 G C -2.547 172.383 174.900 0.050 0.000 1.307 135 G CA -0.881 44.251 45.100 0.053 0.000 1.016 135 G HN 0.647 nan 8.290 nan 0.000 0.503 136 P HA 0.108 nan 4.420 nan 0.000 0.269 136 P C -0.332 176.985 177.300 0.028 0.000 1.215 136 P CA -0.239 62.909 63.100 0.080 0.000 0.780 136 P CB 0.783 32.585 31.700 0.170 0.000 0.898 137 E N 2.992 123.220 120.200 0.047 0.000 2.415 137 E HA 0.011 4.360 4.350 -0.002 0.000 0.263 137 E C -1.267 175.339 176.600 0.010 0.000 0.995 137 E CA -1.486 54.929 56.400 0.025 0.000 0.915 137 E CB 0.055 29.780 29.700 0.042 0.000 0.951 137 E HN 0.351 nan 8.360 nan 0.000 0.449 138 P HA -0.122 nan 4.420 nan 0.000 0.219 138 P C 1.014 178.390 177.300 0.127 0.000 1.146 138 P CA 1.042 64.066 63.100 -0.127 0.000 0.808 138 P CB 0.319 32.017 31.700 -0.004 0.000 0.779 139 L N -0.627 120.649 121.223 0.088 0.000 2.611 139 L HA 0.117 4.456 4.340 -0.002 0.000 0.229 139 L C 1.319 178.254 176.870 0.108 0.000 1.137 139 L CA -0.101 54.792 54.840 0.090 0.000 0.901 139 L CB -0.272 41.809 42.059 0.036 0.000 1.098 139 L HN 0.010 nan 8.230 nan 0.000 0.456 140 S N -1.237 114.546 115.700 0.138 0.000 2.617 140 S HA 0.369 4.838 4.470 -0.002 0.000 0.283 140 S C -1.759 172.937 174.600 0.160 0.000 1.189 140 S CA -1.232 57.042 58.200 0.124 0.000 1.036 140 S CB 1.586 64.847 63.200 0.101 0.000 1.014 140 S HN -0.162 nan 8.310 nan 0.000 0.522 141 P HA -0.000 nan 4.420 nan 0.000 0.219 141 P C 1.373 178.723 177.300 0.083 0.000 1.146 141 P CA 1.506 64.657 63.100 0.086 0.000 0.808 141 P CB -0.190 31.540 31.700 0.049 0.000 0.779 142 A N -1.268 121.613 122.820 0.102 0.000 2.070 142 A HA -0.125 4.194 4.320 -0.002 0.000 0.220 142 A C 1.019 178.703 177.584 0.167 0.000 1.159 142 A CA 0.549 52.647 52.037 0.102 0.000 0.656 142 A CB -1.433 17.624 19.000 0.095 0.000 0.800 142 A HN 0.264 nan 8.150 nan 0.000 0.453 143 F N 2.011 121.998 119.950 0.063 0.000 2.334 143 F HA 0.438 4.964 4.527 -0.001 0.000 0.365 143 F C 0.474 176.353 175.800 0.133 0.000 1.124 143 F CA -0.343 57.713 58.000 0.094 0.000 1.166 143 F CB 0.496 39.564 39.000 0.114 0.000 1.355 143 F HN 0.137 nan 8.300 nan 0.000 0.532 144 S N 4.724 120.180 115.700 -0.408 0.000 2.648 144 S HA 0.568 5.037 4.470 -0.002 0.000 0.305 144 S C -2.285 171.771 174.600 -0.905 0.000 1.094 144 S CA -1.584 56.240 58.200 -0.626 0.000 0.983 144 S CB 1.884 64.893 63.200 -0.319 0.000 1.101 144 S HN 0.315 nan 8.310 nan 0.000 0.514 145 P HA -0.002 nan 4.420 nan 0.000 0.219 145 P C 1.413 178.506 177.300 -0.346 0.000 1.146 145 P CA 1.674 64.409 63.100 -0.608 0.000 0.808 145 P CB -0.204 31.238 31.700 -0.430 0.000 0.779 146 A N -0.652 121.994 122.820 -0.290 0.000 1.930 146 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 146 A C 2.314 179.811 177.584 -0.145 0.000 1.175 146 A CA 1.548 53.479 52.037 -0.176 0.000 0.627 146 A CB -1.590 17.327 19.000 -0.138 0.000 0.815 146 A HN 0.043 nan 8.150 nan 0.000 0.443 147 V N -0.354 119.457 119.914 -0.172 0.000 2.427 147 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 147 V C 2.471 178.520 176.094 -0.075 0.000 1.051 147 V CA 1.871 64.114 62.300 -0.096 0.000 1.048 147 V CB -0.632 31.155 31.823 -0.059 0.000 0.666 147 V HN 0.585 nan 8.190 nan 0.000 0.456 148 L N 0.862 121.988 121.223 -0.162 0.000 2.027 148 L HA -0.025 4.314 4.340 -0.002 0.000 0.206 148 L C 2.481 179.321 176.870 -0.049 0.000 1.074 148 L CA 2.328 57.119 54.840 -0.082 0.000 0.745 148 L CB -0.992 40.966 42.059 -0.168 0.000 0.898 148 L HN 0.215 nan 8.230 nan 0.000 0.433 149 A N -0.928 121.843 122.820 -0.081 0.000 1.908 149 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 149 A C 2.313 179.877 177.584 -0.034 0.000 1.181 149 A CA 1.974 53.978 52.037 -0.054 0.000 0.627 149 A CB -1.019 17.941 19.000 -0.068 0.000 0.818 149 A HN 0.489 nan 8.150 nan 0.000 0.445 150 E N -0.321 119.858 120.200 -0.035 0.000 2.077 150 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 150 E C 2.345 178.943 176.600 -0.004 0.000 0.989 150 E CA 1.364 57.752 56.400 -0.020 0.000 0.800 150 E CB -0.424 29.264 29.700 -0.020 0.000 0.746 150 E HN 0.610 nan 8.360 nan 0.000 0.452 151 R N -0.106 120.398 120.500 0.007 0.000 2.092 151 R HA 0.176 4.515 4.340 -0.002 0.000 0.231 151 R C 2.534 178.844 176.300 0.017 0.000 1.119 151 R CA 1.296 57.409 56.100 0.021 0.000 0.970 151 R CB -1.305 29.021 30.300 0.044 0.000 0.864 151 R HN 0.452 nan 8.270 nan 0.000 0.440 152 A N 0.386 123.213 122.820 0.011 0.000 1.930 152 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 152 A C 2.316 179.902 177.584 0.003 0.000 1.175 152 A CA 1.353 53.395 52.037 0.009 0.000 0.627 152 A CB -0.561 18.441 19.000 0.003 0.000 0.815 152 A HN 0.139 nan 8.150 nan 0.000 0.443 153 V N -0.273 119.639 119.914 -0.002 0.000 2.871 153 V HA -0.008 4.111 4.120 -0.002 0.000 0.256 153 V C 2.612 178.705 176.094 -0.001 0.000 1.082 153 V CA 2.314 64.612 62.300 -0.004 0.000 1.105 153 V CB -0.365 31.452 31.823 -0.010 0.000 0.713 153 V HN 0.636 nan 8.190 nan 0.000 0.473 154 K N -0.723 119.678 120.400 0.002 0.000 2.387 154 K HA 0.281 4.600 4.320 -0.002 0.000 0.198 154 K C 0.799 177.403 176.600 0.007 0.000 1.022 154 K CA 0.809 57.098 56.287 0.004 0.000 1.128 154 K CB 0.097 32.599 32.500 0.005 0.000 0.853 154 K HN 0.474 nan 8.250 nan 0.000 0.523 155 T N -1.423 113.136 114.554 0.009 0.000 2.924 155 T HA 0.516 4.864 4.350 -0.002 0.000 0.291 155 T C 1.109 175.814 174.700 0.009 0.000 1.045 155 T CA 0.405 62.512 62.100 0.011 0.000 1.015 155 T CB 1.689 70.567 68.868 0.016 0.000 1.103 155 T HN 0.232 nan 8.240 nan 0.000 0.496 156 K N 2.480 122.886 120.400 0.010 0.000 2.404 156 K HA 0.309 4.628 4.320 -0.002 0.000 0.194 156 K C 0.998 177.604 176.600 0.009 0.000 1.023 156 K CA 0.288 56.580 56.287 0.008 0.000 1.094 156 K CB -0.181 32.324 32.500 0.007 0.000 0.841 156 K HN 0.657 nan 8.250 nan 0.000 0.523 157 R N 1.278 121.785 120.500 0.013 0.000 2.637 157 R HA 0.242 4.581 4.340 -0.002 0.000 0.269 157 R C 0.659 176.968 176.300 0.014 0.000 1.089 157 R CA 0.270 56.379 56.100 0.016 0.000 1.177 157 R CB 0.895 31.208 30.300 0.022 0.000 1.091 157 R HN 0.466 nan 8.270 nan 0.000 0.540 158 S N -0.156 115.553 115.700 0.015 0.000 2.576 158 S HA -0.051 4.418 4.470 -0.002 0.000 0.272 158 S C 1.247 175.859 174.600 0.020 0.000 1.352 158 S CA -0.650 57.557 58.200 0.012 0.000 1.021 158 S CB 1.218 64.424 63.200 0.011 0.000 0.887 158 S HN 0.490 nan 8.310 nan 0.000 0.542 159 V N 2.156 122.081 119.914 0.018 0.000 2.490 159 V HA -0.159 3.960 4.120 -0.002 0.000 0.250 159 V C 2.539 178.659 176.094 0.042 0.000 1.061 159 V CA 2.527 64.843 62.300 0.027 0.000 1.064 159 V CB -0.968 30.868 31.823 0.022 0.000 0.670 159 V HN 1.070 nan 8.190 nan 0.000 0.461 160 K N 0.114 120.543 120.400 0.049 0.000 2.057 160 K HA -0.047 4.271 4.320 -0.002 0.000 0.206 160 K C 2.124 178.767 176.600 0.072 0.000 1.050 160 K CA 1.586 57.917 56.287 0.073 0.000 0.935 160 K CB -0.516 32.032 32.500 0.080 0.000 0.715 160 K HN 0.505 nan 8.250 nan 0.000 0.439 161 A N 1.076 123.930 122.820 0.055 0.000 1.933 161 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 161 A C 2.076 179.691 177.584 0.053 0.000 1.175 161 A CA 1.428 53.498 52.037 0.054 0.000 0.628 161 A CB -0.658 18.367 19.000 0.042 0.000 0.814 161 A HN 0.398 nan 8.150 nan 0.000 0.444 162 L N -0.147 121.103 121.223 0.046 0.000 2.017 162 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 162 L C 2.280 179.177 176.870 0.045 0.000 1.073 162 L CA 1.775 56.642 54.840 0.044 0.000 0.745 162 L CB -0.364 41.719 42.059 0.040 0.000 0.894 162 L HN 0.419 nan 8.230 nan 0.000 0.432 163 L N -1.309 119.939 121.223 0.041 0.000 2.275 163 L HA -0.170 4.169 4.340 -0.002 0.000 0.215 163 L C 2.318 179.230 176.870 0.070 0.000 1.119 163 L CA 0.671 55.519 54.840 0.013 0.000 0.790 163 L CB -0.525 41.526 42.059 -0.013 0.000 0.919 163 L HN 0.302 nan 8.230 nan 0.000 0.443 164 L N -0.673 120.606 121.223 0.093 0.000 2.376 164 L HA -0.050 4.289 4.340 -0.002 0.000 0.219 164 L C 0.829 177.753 176.870 0.089 0.000 1.133 164 L CA 0.176 55.082 54.840 0.109 0.000 0.816 164 L CB -0.295 41.826 42.059 0.103 0.000 0.933 164 L HN 0.183 nan 8.230 nan 0.000 0.449 165 D N 0.178 120.620 120.400 0.070 0.000 2.346 165 D HA -0.025 4.613 4.640 -0.002 0.000 0.260 165 D C 1.320 177.659 176.300 0.065 0.000 1.252 165 D CA -0.194 53.844 54.000 0.063 0.000 0.895 165 D CB 1.198 42.029 40.800 0.053 0.000 1.097 165 D HN 0.289 nan 8.370 nan 0.000 0.489 166 C N 1.869 121.215 119.300 0.077 0.000 2.409 166 C HA -0.109 4.350 4.460 -0.002 0.000 0.288 166 C C 2.200 177.236 174.990 0.075 0.000 1.395 166 C CA 0.941 60.014 59.018 0.090 0.000 1.792 166 C CB -1.771 26.045 27.740 0.127 0.000 1.847 166 C HN 0.705 nan 8.230 nan 0.000 0.534 167 T N -1.523 113.069 114.554 0.062 0.000 3.055 167 T HA 0.047 4.396 4.350 -0.002 0.000 0.265 167 T C 1.495 176.228 174.700 0.055 0.000 1.111 167 T CA 1.280 63.412 62.100 0.053 0.000 1.118 167 T CB -0.407 68.487 68.868 0.043 0.000 0.909 167 T HN 0.430 nan 8.240 nan 0.000 0.501 168 V N 0.443 120.390 119.914 0.055 0.000 2.331 168 V HA 0.303 4.422 4.120 -0.002 0.000 0.242 168 V C 1.067 177.191 176.094 0.050 0.000 1.034 168 V CA 0.760 63.104 62.300 0.072 0.000 1.027 168 V CB 0.433 32.299 31.823 0.072 0.000 0.667 168 V HN 0.499 nan 8.190 nan 0.000 0.457 169 V N -0.779 119.109 119.914 -0.043 0.000 2.932 169 V HA 0.818 4.937 4.120 -0.002 0.000 0.307 169 V C -0.897 175.158 176.094 -0.065 0.000 1.147 169 V CA -0.498 61.679 62.300 -0.206 0.000 0.951 169 V CB 1.765 33.190 31.823 -0.663 0.000 1.031 169 V HN 0.299 nan 8.190 nan 0.000 0.426 170 A N 4.207 127.006 122.820 -0.035 0.000 2.362 170 A HA 0.631 4.950 4.320 -0.002 0.000 0.276 170 A C 1.297 178.928 177.584 0.078 0.000 1.153 170 A CA 0.493 52.564 52.037 0.057 0.000 0.813 170 A CB 0.145 19.191 19.000 0.076 0.000 1.081 170 A HN 2.662 nan 8.150 nan 0.000 0.507 171 G N 1.138 109.998 108.800 0.100 0.000 2.160 171 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.251 171 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.251 171 G C -0.076 174.872 174.900 0.079 0.000 1.008 171 G CA 0.379 45.520 45.100 0.067 0.000 0.724 171 G HN 0.879 nan 8.290 nan 0.000 0.514 172 F N 2.475 122.421 119.950 -0.006 0.000 2.405 172 F HA 0.527 5.053 4.527 -0.002 0.000 0.358 172 F C 1.286 177.126 175.800 0.066 0.000 1.151 172 F CA 0.302 58.316 58.000 0.023 0.000 1.161 172 F CB 0.304 39.284 39.000 -0.033 0.000 1.245 172 F HN 0.234 nan 8.300 nan 0.000 0.545 173 G N 3.617 112.422 108.800 0.008 0.000 2.634 173 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.255 173 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.255 173 G C 0.854 175.746 174.900 -0.013 0.000 1.205 173 G CA -0.445 44.649 45.100 -0.010 0.000 0.884 173 G HN 0.633 nan 8.290 nan 0.000 0.549 174 N N -0.204 118.477 118.700 -0.032 0.000 2.061 174 N HA -0.200 4.538 4.740 -0.002 0.000 0.193 174 N C 2.212 177.618 175.510 -0.173 0.000 1.030 174 N CA 1.756 54.807 53.050 0.002 0.000 0.856 174 N CB -0.252 38.281 38.487 0.077 0.000 1.023 174 N HN 0.559 nan 8.380 nan 0.000 0.424 175 I N -0.798 119.400 120.570 -0.620 0.000 2.163 175 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 175 I C 1.440 177.257 176.117 -0.500 0.000 1.085 175 I CA 1.478 62.165 61.300 -1.022 0.000 1.347 175 I CB -0.239 36.937 38.000 -1.373 0.000 1.044 175 I HN 0.236 nan 8.210 nan 0.000 0.408 176 Y N -0.200 119.960 120.300 -0.234 0.000 2.314 176 Y HA -0.149 4.400 4.550 -0.002 0.000 0.293 176 Y C 2.483 178.501 175.900 0.197 0.000 1.129 176 Y CA 0.962 58.960 58.100 -0.170 0.000 1.201 176 Y CB -0.285 37.772 38.460 -0.672 0.000 0.999 176 Y HN 0.034 nan 8.280 nan 0.000 0.541 177 V N 0.140 120.292 119.914 0.398 0.000 2.295 177 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 177 V C 1.646 177.931 176.094 0.318 0.000 1.049 177 V CA 2.113 64.669 62.300 0.427 0.000 1.024 177 V CB -0.500 31.516 31.823 0.321 0.000 0.648 177 V HN 0.363 nan 8.190 nan 0.000 0.447 178 D N -0.389 120.176 120.400 0.276 0.000 2.097 178 D HA -0.130 4.508 4.640 -0.002 0.000 0.195 178 D C 2.319 178.820 176.300 0.335 0.000 0.989 178 D CA 1.010 55.201 54.000 0.319 0.000 0.827 178 D CB -0.232 40.809 40.800 0.402 0.000 0.966 178 D HN 0.384 nan 8.370 nan 0.000 0.456 179 E N 0.439 120.819 120.200 0.301 0.000 2.077 179 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 179 E C 2.227 179.064 176.600 0.395 0.000 0.989 179 E CA 0.651 57.264 56.400 0.356 0.000 0.800 179 E CB -0.318 29.568 29.700 0.310 0.000 0.746 179 E HN 0.136 nan 8.360 nan 0.000 0.452 180 S N 1.023 116.945 115.700 0.369 0.000 2.368 180 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 180 S C 2.181 176.915 174.600 0.224 0.000 1.029 180 S CA 0.632 59.017 58.200 0.309 0.000 0.988 180 S CB -0.178 63.239 63.200 0.361 0.000 0.838 180 S HN 0.162 nan 8.310 nan 0.000 0.462 181 L N 0.061 121.425 121.223 0.235 0.000 2.056 181 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 181 L C 2.232 179.199 176.870 0.162 0.000 1.078 181 L CA 1.280 56.224 54.840 0.172 0.000 0.749 181 L CB -0.503 41.662 42.059 0.177 0.000 0.901 181 L HN 0.282 nan 8.230 nan 0.000 0.433 182 F N 1.137 121.161 119.950 0.123 0.000 2.069 182 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 182 F C 2.682 178.481 175.800 -0.001 0.000 1.113 182 F CA 1.614 59.663 58.000 0.081 0.000 1.214 182 F CB -0.232 38.834 39.000 0.110 0.000 0.978 182 F HN -0.166 nan 8.300 nan 0.000 0.474 183 R N 0.145 120.636 120.500 -0.015 0.000 2.127 183 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 183 R C 2.229 178.423 176.300 -0.177 0.000 1.134 183 R CA 1.197 57.200 56.100 -0.161 0.000 0.975 183 R CB -0.719 29.625 30.300 0.073 0.000 0.865 183 R HN 0.422 nan 8.270 nan 0.000 0.447 184 A N -0.127 122.641 122.820 -0.087 0.000 2.169 184 A HA 0.209 4.528 4.320 -0.002 0.000 0.212 184 A C 1.412 178.933 177.584 -0.106 0.000 1.153 184 A CA 0.670 52.669 52.037 -0.065 0.000 0.756 184 A CB -0.077 18.923 19.000 -0.001 0.000 0.813 184 A HN 0.417 nan 8.150 nan 0.000 0.471 185 G N -0.747 107.944 108.800 -0.182 0.000 2.176 185 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.252 185 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.252 185 G C -0.052 174.803 174.900 -0.074 0.000 1.024 185 G CA 0.494 45.492 45.100 -0.170 0.000 0.755 185 G HN 0.500 nan 8.290 nan 0.000 0.507 186 I N 0.260 120.811 120.570 -0.033 0.000 2.404 186 I HA 0.420 4.589 4.170 -0.002 0.000 0.293 186 I C 0.915 177.041 176.117 0.015 0.000 0.992 186 I CA -1.106 60.191 61.300 -0.005 0.000 1.149 186 I CB 1.590 39.592 38.000 0.004 0.000 1.315 186 I HN -0.054 nan 8.210 nan 0.000 0.446 187 L N 7.737 128.953 121.223 -0.011 0.000 2.456 187 L HA 0.137 4.476 4.340 -0.002 0.000 0.272 187 L C -1.359 175.480 176.870 -0.053 0.000 1.189 187 L CA -1.135 53.671 54.840 -0.057 0.000 0.846 187 L CB 0.577 42.570 42.059 -0.111 0.000 1.111 187 L HN 0.427 nan 8.230 nan 0.000 0.475 188 P HA -0.038 nan 4.420 nan 0.000 0.225 188 P C 1.142 178.417 177.300 -0.042 0.000 1.156 188 P CA 0.592 63.682 63.100 -0.016 0.000 0.787 188 P CB 0.264 31.979 31.700 0.026 0.000 0.802 189 G N -0.606 108.133 108.800 -0.102 0.000 2.985 189 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.209 189 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.209 189 G C 0.702 175.572 174.900 -0.049 0.000 1.165 189 G CA -0.227 44.828 45.100 -0.075 0.000 0.776 189 G HN 0.118 nan 8.290 nan 0.000 0.541 190 R N 1.080 121.553 120.500 -0.045 0.000 2.538 190 R HA 0.085 4.424 4.340 -0.002 0.000 0.282 190 R C -2.532 173.760 176.300 -0.013 0.000 1.009 190 R CA -1.239 54.844 56.100 -0.027 0.000 1.063 190 R CB 0.073 30.360 30.300 -0.022 0.000 0.945 190 R HN 0.069 nan 8.270 nan 0.000 0.414 191 P HA -0.027 nan 4.420 nan 0.000 0.264 191 P C 0.205 177.505 177.300 -0.001 0.000 1.193 191 P CA 0.300 63.398 63.100 -0.004 0.000 0.763 191 P CB 0.626 32.324 31.700 -0.004 0.000 0.810 192 A N 4.550 127.373 122.820 0.005 0.000 1.940 192 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 192 A C 2.019 179.604 177.584 0.002 0.000 1.176 192 A CA 2.053 54.094 52.037 0.007 0.000 0.631 192 A CB -1.431 17.577 19.000 0.014 0.000 0.814 192 A HN 0.542 nan 8.150 nan 0.000 0.446 193 A N 0.041 122.861 122.820 0.001 0.000 2.209 193 A HA 0.106 4.425 4.320 -0.002 0.000 0.212 193 A C 2.173 179.754 177.584 -0.005 0.000 1.158 193 A CA 1.557 53.592 52.037 -0.003 0.000 0.742 193 A CB -0.659 18.340 19.000 -0.002 0.000 0.790 193 A HN 0.951 nan 8.150 nan 0.000 0.472 194 S N -0.634 115.063 115.700 -0.006 0.000 2.558 194 S HA 0.254 4.723 4.470 -0.002 0.000 0.217 194 S C 0.504 175.098 174.600 -0.009 0.000 0.975 194 S CA -0.323 57.872 58.200 -0.008 0.000 0.912 194 S CB -0.457 62.737 63.200 -0.008 0.000 0.776 194 S HN 0.361 nan 8.310 nan 0.000 0.526 195 L N 3.723 124.941 121.223 -0.009 0.000 2.360 195 L HA 0.295 4.633 4.340 -0.002 0.000 0.276 195 L C 1.003 177.865 176.870 -0.014 0.000 1.121 195 L CA -0.505 54.329 54.840 -0.010 0.000 0.845 195 L CB 0.724 42.779 42.059 -0.008 0.000 1.143 195 L HN 0.396 nan 8.230 nan 0.000 0.452 196 S N 1.435 117.126 115.700 -0.015 0.000 2.587 196 S HA -0.036 4.433 4.470 -0.002 0.000 0.260 196 S C 1.332 175.919 174.600 -0.021 0.000 1.353 196 S CA 0.065 58.254 58.200 -0.017 0.000 0.995 196 S CB 1.318 64.508 63.200 -0.017 0.000 0.912 196 S HN 0.699 nan 8.310 nan 0.000 0.568 197 S N 1.676 117.361 115.700 -0.024 0.000 2.368 197 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 197 S C 2.234 176.816 174.600 -0.030 0.000 1.030 197 S CA 1.857 60.038 58.200 -0.031 0.000 0.999 197 S CB -1.343 61.838 63.200 -0.031 0.000 0.844 197 S HN 1.030 nan 8.310 nan 0.000 0.459 198 K N 0.798 121.183 120.400 -0.024 0.000 2.097 198 K HA 0.013 4.331 4.320 -0.002 0.000 0.205 198 K C 1.867 178.457 176.600 -0.018 0.000 1.050 198 K CA 1.670 57.945 56.287 -0.021 0.000 0.938 198 K CB -1.068 31.421 32.500 -0.019 0.000 0.718 198 K HN 0.783 nan 8.250 nan 0.000 0.442 199 E N -0.136 120.053 120.200 -0.018 0.000 2.072 199 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 199 E C 2.081 178.675 176.600 -0.009 0.000 0.985 199 E CA 0.913 57.304 56.400 -0.014 0.000 0.801 199 E CB -0.113 29.579 29.700 -0.014 0.000 0.750 199 E HN 0.380 nan 8.360 nan 0.000 0.452 200 I N 2.194 122.754 120.570 -0.016 0.000 2.151 200 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 200 I C 2.486 178.595 176.117 -0.013 0.000 1.080 200 I CA 1.743 63.031 61.300 -0.021 0.000 1.339 200 I CB -1.293 36.680 38.000 -0.044 0.000 1.039 200 I HN 0.271 nan 8.210 nan 0.000 0.409 201 E N 0.742 120.929 120.200 -0.022 0.000 2.107 201 E HA -0.253 4.096 4.350 -0.002 0.000 0.191 201 E C 2.245 178.868 176.600 0.039 0.000 0.982 201 E CA 0.809 57.205 56.400 -0.008 0.000 0.809 201 E CB -0.458 29.222 29.700 -0.033 0.000 0.756 201 E HN 0.281 nan 8.360 nan 0.000 0.459 202 R N 1.221 121.732 120.500 0.018 0.000 2.081 202 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 202 R C 2.239 178.557 176.300 0.031 0.000 1.131 202 R CA 1.111 57.221 56.100 0.018 0.000 0.960 202 R CB -0.697 29.600 30.300 -0.004 0.000 0.856 202 R HN 0.323 nan 8.270 nan 0.000 0.436 203 L N 0.520 121.764 121.223 0.034 0.000 1.994 203 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 203 L C 2.399 179.308 176.870 0.066 0.000 1.071 203 L CA 2.359 57.226 54.840 0.045 0.000 0.745 203 L CB -1.105 40.976 42.059 0.037 0.000 0.892 203 L HN 0.468 nan 8.230 nan 0.000 0.431 204 H N -0.252 118.802 119.070 -0.026 0.000 2.319 204 H HA -0.253 4.302 4.556 -0.002 0.000 0.297 204 H C 2.112 177.459 175.328 0.031 0.000 1.097 204 H CA 2.259 58.285 56.048 -0.037 0.000 1.285 204 H CB 0.061 29.714 29.762 -0.182 0.000 1.368 204 H HN 0.613 nan 8.280 nan 0.000 0.495 205 E N -0.069 120.152 120.200 0.034 0.000 2.058 205 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 205 E C 2.102 178.699 176.600 -0.006 0.000 0.997 205 E CA 1.346 57.751 56.400 0.009 0.000 0.801 205 E CB 0.172 29.905 29.700 0.055 0.000 0.746 205 E HN 0.531 nan 8.360 nan 0.000 0.450 206 E N 0.104 120.321 120.200 0.028 0.000 2.107 206 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 206 E C 2.155 178.820 176.600 0.110 0.000 0.982 206 E CA 0.844 57.284 56.400 0.067 0.000 0.809 206 E CB -0.249 29.496 29.700 0.075 0.000 0.756 206 E HN 0.447 nan 8.360 nan 0.000 0.459 207 M N 0.363 120.020 119.600 0.095 0.000 2.080 207 M HA -0.167 4.312 4.480 -0.002 0.000 0.260 207 M C 2.435 178.845 176.300 0.183 0.000 1.068 207 M CA 1.295 56.709 55.300 0.189 0.000 1.109 207 M CB -0.350 32.222 32.600 -0.047 0.000 1.342 207 M HN -0.057 nan 8.290 nan 0.000 0.405 208 V N 0.201 120.117 119.914 0.004 0.000 2.343 208 V HA -0.248 3.870 4.120 -0.002 0.000 0.247 208 V C 2.596 178.697 176.094 0.011 0.000 1.051 208 V CA 1.970 64.261 62.300 -0.016 0.000 1.036 208 V CB -1.222 30.522 31.823 -0.133 0.000 0.654 208 V HN 0.526 nan 8.190 nan 0.000 0.451 209 A N -0.111 122.722 122.820 0.022 0.000 1.877 209 A HA -0.223 4.095 4.320 -0.002 0.000 0.216 209 A C 2.416 180.017 177.584 0.029 0.000 1.186 209 A CA 2.571 54.627 52.037 0.032 0.000 0.620 209 A CB -1.062 17.969 19.000 0.051 0.000 0.822 209 A HN 0.499 nan 8.150 nan 0.000 0.443 210 T N -0.186 114.403 114.554 0.058 0.000 2.708 210 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 210 T C 1.859 176.446 174.700 -0.188 0.000 1.037 210 T CA 1.646 63.764 62.100 0.029 0.000 1.146 210 T CB -0.309 68.646 68.868 0.145 0.000 0.865 210 T HN 0.352 nan 8.240 nan 0.000 0.435 211 I N 0.953 121.369 120.570 -0.257 0.000 2.353 211 I HA 0.060 4.228 4.170 -0.002 0.000 0.248 211 I C 2.551 178.510 176.117 -0.263 0.000 1.119 211 I CA 0.999 62.006 61.300 -0.487 0.000 1.417 211 I CB -0.469 37.273 38.000 -0.431 0.000 1.078 211 I HN 0.289 nan 8.210 nan 0.000 0.421 212 G N -0.396 108.330 108.800 -0.122 0.000 2.418 212 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 212 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 212 G C 1.524 176.387 174.900 -0.062 0.000 1.158 212 G CA 0.804 45.862 45.100 -0.070 0.000 0.771 212 G HN 0.428 nan 8.290 nan 0.000 0.545 213 E N 0.423 120.590 120.200 -0.054 0.000 2.077 213 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 213 E C 2.882 179.456 176.600 -0.043 0.000 0.989 213 E CA 0.846 57.228 56.400 -0.029 0.000 0.800 213 E CB -0.172 29.529 29.700 0.002 0.000 0.746 213 E HN 0.413 nan 8.360 nan 0.000 0.452 214 A N 0.706 123.474 122.820 -0.086 0.000 2.015 214 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 214 A C 2.297 179.843 177.584 -0.064 0.000 1.163 214 A CA 0.862 52.858 52.037 -0.067 0.000 0.646 214 A CB -0.272 18.669 19.000 -0.099 0.000 0.806 214 A HN 0.218 nan 8.150 nan 0.000 0.448 215 V N -1.058 118.803 119.914 -0.089 0.000 2.788 215 V HA 0.193 4.311 4.120 -0.002 0.000 0.251 215 V C 1.561 177.632 176.094 -0.039 0.000 1.068 215 V CA 1.681 63.942 62.300 -0.065 0.000 1.090 215 V CB -0.236 31.539 31.823 -0.080 0.000 0.710 215 V HN 0.670 nan 8.190 nan 0.000 0.467 240 Y N 1.140 121.342 120.300 -0.163 0.000 2.389 240 Y HA 0.018 4.567 4.550 -0.002 0.000 0.292 240 Y C 1.840 177.473 175.900 -0.445 0.000 1.117 240 Y CA 1.287 59.150 58.100 -0.396 0.000 1.195 240 Y CB 0.677 38.679 38.460 -0.764 0.000 1.076 240 Y HN 0.504 nan 8.280 nan 0.000 0.548 241 V N -5.100 114.733 119.914 -0.136 0.000 3.229 241 V HA 0.189 4.308 4.120 -0.002 0.000 0.239 241 V C -0.012 176.023 176.094 -0.098 0.000 1.390 241 V CA -0.365 61.880 62.300 -0.092 0.000 1.231 241 V CB -0.779 31.050 31.823 0.010 0.000 1.025 241 V HN 0.028 nan 8.190 nan 0.000 0.461 242 Y N 3.647 123.795 120.300 -0.254 0.000 2.632 242 Y HA 0.480 5.029 4.550 -0.002 0.000 0.329 242 Y C 1.463 177.032 175.900 -0.552 0.000 1.174 242 Y CA 1.404 59.163 58.100 -0.567 0.000 1.469 242 Y CB 0.520 38.764 38.460 -0.361 0.000 1.242 242 Y HN 0.664 nan 8.280 nan 0.000 0.540 243 G N 5.007 113.028 108.800 -1.299 0.000 2.189 243 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.267 243 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.267 243 G C 1.078 175.831 174.900 -0.246 0.000 0.975 243 G CA 0.569 45.317 45.100 -0.586 0.000 0.644 243 G HN 0.696 nan 8.290 nan 0.000 0.537 244 R N 0.534 120.917 120.500 -0.195 0.000 2.427 244 R HA 0.107 4.446 4.340 -0.002 0.000 0.262 244 R C 1.232 177.499 176.300 -0.054 0.000 0.943 244 R CA 0.255 56.294 56.100 -0.103 0.000 1.081 244 R CB 0.168 30.404 30.300 -0.107 0.000 1.166 244 R HN 0.756 nan 8.270 nan 0.000 0.534 245 Q N 0.693 120.490 119.800 -0.006 0.000 2.310 245 Q HA -0.059 4.280 4.340 -0.002 0.000 0.315 245 Q C 0.666 176.638 176.000 -0.047 0.000 1.081 245 Q CA 1.485 57.273 55.803 -0.025 0.000 0.981 245 Q CB 0.439 29.164 28.738 -0.022 0.000 1.184 245 Q HN 0.359 nan 8.270 nan 0.000 0.389 246 G N 2.891 111.656 108.800 -0.058 0.000 2.212 246 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.266 246 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.266 246 G C -0.132 174.744 174.900 -0.040 0.000 0.978 246 G CA 0.302 45.374 45.100 -0.047 0.000 0.632 246 G HN 0.720 nan 8.290 nan 0.000 0.537 247 N N 1.562 120.237 118.700 -0.043 0.000 2.466 247 N HA 0.521 5.260 4.740 -0.002 0.000 0.294 247 N C -2.676 172.815 175.510 -0.031 0.000 1.129 247 N CA -1.487 51.541 53.050 -0.037 0.000 0.931 247 N CB 1.659 40.120 38.487 -0.044 0.000 1.193 247 N HN 0.103 nan 8.380 nan 0.000 0.500 248 P HA -0.009 nan 4.420 nan 0.000 0.268 248 P C 0.284 177.584 177.300 0.001 0.000 1.204 248 P CA -0.295 62.803 63.100 -0.003 0.000 0.768 248 P CB 0.353 32.056 31.700 0.005 0.000 0.842 249 C N 5.082 124.394 119.300 0.020 0.000 2.596 249 C HA 0.010 4.468 4.460 -0.002 0.000 0.414 249 C C 2.032 177.069 174.990 0.079 0.000 1.396 249 C CA 0.078 59.122 59.018 0.044 0.000 1.698 249 C CB -1.250 26.559 27.740 0.116 0.000 2.572 249 C HN 0.573 nan 8.230 nan 0.000 0.604 250 K N 3.230 123.689 120.400 0.099 0.000 2.360 250 K HA -0.064 4.255 4.320 -0.002 0.000 0.201 250 K C 1.913 178.628 176.600 0.192 0.000 1.046 250 K CA 1.249 57.624 56.287 0.146 0.000 0.945 250 K CB 0.094 32.714 32.500 0.199 0.000 0.750 250 K HN 0.699 nan 8.250 nan 0.000 0.464 251 R N -0.625 120.010 120.500 0.226 0.000 2.250 251 R HA 0.066 4.405 4.340 -0.002 0.000 0.194 251 R C 2.076 178.454 176.300 0.129 0.000 0.927 251 R CA 1.028 57.244 56.100 0.193 0.000 1.052 251 R CB 0.476 30.914 30.300 0.229 0.000 1.055 251 R HN 0.341 nan 8.270 nan 0.000 0.537 252 C N -3.239 116.138 119.300 0.128 0.000 3.882 252 C HA 0.498 4.957 4.460 -0.002 0.000 0.340 252 C C 1.401 176.433 174.990 0.070 0.000 1.563 252 C CA 0.199 59.270 59.018 0.089 0.000 1.870 252 C CB 0.654 28.447 27.740 0.088 0.000 2.795 252 C HN 0.570 nan 8.230 nan 0.000 0.692 253 G N 1.563 110.406 108.800 0.071 0.000 2.184 253 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.264 253 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.264 253 G C 0.027 174.950 174.900 0.038 0.000 0.975 253 G CA 0.653 45.781 45.100 0.047 0.000 0.642 253 G HN 0.714 nan 8.290 nan 0.000 0.536 254 T N 3.167 117.750 114.554 0.049 0.000 2.870 254 T HA 0.452 4.801 4.350 -0.002 0.000 0.300 254 T C -2.030 172.680 174.700 0.017 0.000 0.989 254 T CA -0.393 61.729 62.100 0.036 0.000 1.139 254 T CB 1.391 70.291 68.868 0.053 0.000 0.920 254 T HN 0.093 nan 8.240 nan 0.000 0.537 255 P HA 0.070 nan 4.420 nan 0.000 0.264 255 P C -0.110 177.156 177.300 -0.057 0.000 1.193 255 P CA -0.361 62.723 63.100 -0.028 0.000 0.763 255 P CB 0.212 31.893 31.700 -0.031 0.000 0.810 256 I N 3.368 123.895 120.570 -0.071 0.000 2.648 256 I HA 0.048 4.216 4.170 -0.002 0.000 0.284 256 I C 1.207 177.207 176.117 -0.196 0.000 1.153 256 I CA 0.229 61.457 61.300 -0.119 0.000 1.426 256 I CB -0.445 37.506 38.000 -0.082 0.000 1.381 256 I HN 0.402 nan 8.210 nan 0.000 0.571 257 E N 5.288 125.244 120.200 -0.407 0.000 2.212 257 E HA 0.464 4.813 4.350 -0.002 0.000 0.270 257 E C -0.555 175.765 176.600 -0.467 0.000 0.956 257 E CA -0.980 55.133 56.400 -0.479 0.000 0.825 257 E CB 2.438 31.758 29.700 -0.634 0.000 1.167 257 E HN 0.341 nan 8.360 nan 0.000 0.400 258 K N 1.126 121.364 120.400 -0.269 0.000 2.324 258 K HA 0.431 4.749 4.320 -0.002 0.000 0.253 258 K C -1.096 175.450 176.600 -0.089 0.000 0.932 258 K CA -0.239 55.900 56.287 -0.248 0.000 0.799 258 K CB 2.114 34.431 32.500 -0.304 0.000 1.154 258 K HN 0.471 nan 8.250 nan 0.000 0.425 259 T N 1.177 115.720 114.554 -0.018 0.000 2.778 259 T HA 0.452 4.800 4.350 -0.002 0.000 0.293 259 T C -1.559 173.143 174.700 0.003 0.000 1.144 259 T CA -0.547 61.585 62.100 0.053 0.000 1.010 259 T CB 1.362 70.345 68.868 0.192 0.000 1.325 259 T HN 0.218 nan 8.240 nan 0.000 0.515 260 V N 2.463 122.387 119.914 0.017 0.000 2.370 260 V HA 0.680 4.799 4.120 -0.002 0.000 0.283 260 V C -0.524 175.586 176.094 0.027 0.000 1.023 260 V CA -0.472 61.838 62.300 0.017 0.000 0.857 260 V CB 1.159 32.991 31.823 0.014 0.000 0.985 260 V HN 0.655 nan 8.190 nan 0.000 0.443 261 V N 3.444 123.380 119.914 0.037 0.000 2.638 261 V HA 0.725 4.843 4.120 -0.002 0.000 0.306 261 V C 0.524 176.647 176.094 0.048 0.000 1.052 261 V CA -0.225 62.096 62.300 0.034 0.000 0.885 261 V CB 1.523 33.364 31.823 0.030 0.000 0.999 261 V HN 1.265 nan 8.190 nan 0.000 0.424 262 A N 3.544 126.388 122.820 0.041 0.000 2.745 262 A HA 0.027 4.346 4.320 -0.002 0.000 0.296 262 A C 1.734 179.350 177.584 0.052 0.000 1.500 262 A CA 1.410 53.475 52.037 0.047 0.000 0.766 262 A CB -1.586 17.448 19.000 0.057 0.000 1.030 262 A HN 2.782 nan 8.150 nan 0.000 0.489 263 G N -2.300 106.527 108.800 0.045 0.000 2.180 263 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.263 263 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.263 263 G C 0.184 175.118 174.900 0.055 0.000 0.989 263 G CA 1.408 46.535 45.100 0.046 0.000 0.692 263 G HN 1.268 nan 8.290 nan 0.000 0.526 264 R N -0.690 119.848 120.500 0.064 0.000 2.854 264 R HA 0.582 4.920 4.340 -0.002 0.000 0.271 264 R C 0.758 177.099 176.300 0.069 0.000 0.994 264 R CA -0.285 55.864 56.100 0.082 0.000 0.945 264 R CB 1.325 31.694 30.300 0.114 0.000 1.194 264 R HN 0.330 nan 8.270 nan 0.000 0.476 265 G N 0.862 109.704 108.800 0.070 0.000 2.299 265 G HA2 0.165 4.123 3.960 -0.002 0.000 0.256 265 G HA3 0.165 4.123 3.960 -0.002 0.000 0.256 265 G C -0.631 174.276 174.900 0.012 0.000 1.259 265 G CA 0.361 45.455 45.100 -0.010 0.000 0.943 265 G HN 0.369 nan 8.290 nan 0.000 0.479 266 T N 2.499 116.974 114.554 -0.131 0.000 2.841 266 T HA 0.435 4.784 4.350 -0.002 0.000 0.285 266 T C -0.920 173.742 174.700 -0.064 0.000 0.991 266 T CA -0.436 61.688 62.100 0.040 0.000 0.966 266 T CB 1.171 70.109 68.868 0.115 0.000 0.962 266 T HN 0.615 nan 8.240 nan 0.000 0.438 267 H N 2.239 121.444 119.070 0.225 0.000 2.489 267 H HA 0.643 5.198 4.556 -0.002 0.000 0.343 267 H C -0.787 174.707 175.328 0.276 0.000 1.086 267 H CA -0.673 55.461 56.048 0.143 0.000 1.198 267 H CB 1.095 30.878 29.762 0.035 0.000 1.490 267 H HN 0.766 nan 8.280 nan 0.000 0.504 268 Y N -0.979 119.429 120.300 0.181 0.000 2.624 268 Y HA 0.458 5.006 4.550 -0.002 0.000 0.334 268 Y C -1.285 174.718 175.900 0.172 0.000 1.155 268 Y CA -1.539 56.677 58.100 0.194 0.000 1.046 268 Y CB 0.595 39.148 38.460 0.156 0.000 1.316 268 Y HN 0.788 nan 8.280 nan 0.000 0.457 269 C N 5.563 125.072 119.300 0.347 0.000 2.265 269 C HA 0.500 4.959 4.460 -0.002 0.000 0.332 269 C C -1.233 173.958 174.990 0.334 0.000 1.248 269 C CA -2.047 57.125 59.018 0.257 0.000 1.727 269 C CB 0.469 28.444 27.740 0.390 0.000 2.348 269 C HN 0.745 nan 8.230 nan 0.000 0.519 270 P HA -0.029 nan 4.420 nan 0.000 0.245 270 P C 1.074 178.475 177.300 0.169 0.000 1.212 270 P CA 0.845 64.128 63.100 0.304 0.000 0.774 270 P CB -0.004 31.849 31.700 0.256 0.000 0.999 271 R N -0.660 119.923 120.500 0.138 0.000 2.121 271 R HA 0.081 4.420 4.340 -0.002 0.000 0.206 271 R C 1.944 178.285 176.300 0.067 0.000 1.094 271 R CA 0.701 56.855 56.100 0.090 0.000 1.055 271 R CB -0.578 29.768 30.300 0.076 0.000 0.964 271 R HN 0.031 nan 8.270 nan 0.000 0.473 272 C N 1.243 120.593 119.300 0.083 0.000 2.435 272 C HA 0.031 4.489 4.460 -0.002 0.000 0.279 272 C C 0.851 175.803 174.990 -0.063 0.000 1.321 272 C CA 0.415 59.422 59.018 -0.019 0.000 1.752 272 C CB -0.645 27.056 27.740 -0.065 0.000 1.959 272 C HN 0.484 nan 8.230 nan 0.000 0.500 273 Q N 0.464 120.284 119.800 0.034 0.000 2.256 273 Q HA 0.501 4.840 4.340 -0.002 0.000 0.257 273 Q C -0.098 175.919 176.000 0.028 0.000 0.936 273 Q CA -0.186 55.632 55.803 0.025 0.000 0.903 273 Q CB 1.239 30.047 28.738 0.115 0.000 1.263 273 Q HN 0.377 nan 8.270 nan 0.000 0.440 274 R N 0.000 120.498 120.500 -0.004 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 274 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 274 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535