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 2fhg_1_U DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.244 nan 4.420 nan 0.000 0.219 9 P C 1.475 178.783 177.300 0.013 0.000 1.153 9 P CA 1.850 64.952 63.100 0.004 0.000 0.865 9 P CB 0.201 31.905 31.700 0.006 0.000 0.788 10 E N -0.834 119.377 120.200 0.018 0.000 2.016 10 E HA -0.211 4.140 4.350 0.002 0.000 0.190 10 E C 2.220 178.839 176.600 0.033 0.000 0.985 10 E CA 0.778 57.196 56.400 0.029 0.000 0.802 10 E CB -0.369 29.346 29.700 0.025 0.000 0.762 10 E HN 0.157 nan 8.360 nan 0.000 0.448 11 Q N -0.019 119.795 119.800 0.023 0.000 2.124 11 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 11 Q C 2.063 178.075 176.000 0.019 0.000 0.977 11 Q CA 1.212 57.029 55.803 0.023 0.000 0.850 11 Q CB -0.124 28.623 28.738 0.016 0.000 0.901 11 Q HN 0.353 nan 8.270 nan 0.000 0.429 12 A N 0.942 123.766 122.820 0.008 0.000 1.873 12 A HA -0.235 4.086 4.320 0.002 0.000 0.218 12 A C 2.015 179.591 177.584 -0.013 0.000 1.193 12 A CA 1.812 53.843 52.037 -0.010 0.000 0.629 12 A CB -0.549 18.438 19.000 -0.022 0.000 0.826 12 A HN 0.368 nan 8.150 nan 0.000 0.447 13 M N -1.058 118.548 119.600 0.010 0.000 2.213 13 M HA -0.109 4.373 4.480 0.002 0.000 0.263 13 M C 2.163 178.541 176.300 0.130 0.000 1.062 13 M CA 1.660 56.989 55.300 0.048 0.000 1.105 13 M CB -1.239 31.432 32.600 0.118 0.000 1.385 13 M HN 0.590 nan 8.290 nan 0.000 0.417 14 R N 0.518 121.080 120.500 0.102 0.000 2.081 14 R HA -0.141 4.200 4.340 0.002 0.000 0.235 14 R C 1.974 178.331 176.300 0.095 0.000 1.131 14 R CA 1.471 57.637 56.100 0.111 0.000 0.960 14 R CB -0.030 30.314 30.300 0.073 0.000 0.856 14 R HN 0.426 nan 8.270 nan 0.000 0.436 15 E N -0.148 120.082 120.200 0.050 0.000 2.085 15 E HA -0.216 4.135 4.350 0.002 0.000 0.194 15 E C 2.143 178.758 176.600 0.025 0.000 0.994 15 E CA 1.083 57.499 56.400 0.026 0.000 0.801 15 E CB 0.027 29.728 29.700 0.002 0.000 0.743 15 E HN 0.303 nan 8.360 nan 0.000 0.453 16 R N 0.576 121.082 120.500 0.010 0.000 2.070 16 R HA -0.077 4.264 4.340 0.002 0.000 0.232 16 R C 2.528 178.928 176.300 0.167 0.000 1.138 16 R CA 1.044 57.132 56.100 -0.020 0.000 0.936 16 R CB -1.155 28.945 30.300 -0.332 0.000 0.839 16 R HN 0.055 nan 8.270 nan 0.000 0.429 17 S N 1.408 117.339 115.700 0.384 0.000 2.380 17 S HA -0.205 4.267 4.470 0.002 0.000 0.229 17 S C 1.778 176.407 174.600 0.049 0.000 1.050 17 S CA 1.441 59.888 58.200 0.412 0.000 1.100 17 S CB -0.255 63.201 63.200 0.427 0.000 0.984 17 S HN 0.318 nan 8.310 nan 0.000 0.434 18 E N 0.873 121.112 120.200 0.066 0.000 2.045 18 E HA -0.228 4.123 4.350 0.002 0.000 0.212 18 E C 2.137 178.709 176.600 -0.047 0.000 1.039 18 E CA 1.411 57.816 56.400 0.008 0.000 0.860 18 E CB -0.773 28.941 29.700 0.024 0.000 0.776 18 E HN 0.460 nan 8.360 nan 0.000 0.467 19 L N 0.304 121.506 121.223 -0.034 0.000 2.021 19 L HA -0.299 4.042 4.340 0.002 0.000 0.215 19 L C 2.359 179.176 176.870 -0.089 0.000 1.074 19 L CA 2.252 57.066 54.840 -0.043 0.000 0.760 19 L CB -0.340 41.704 42.059 -0.024 0.000 0.889 19 L HN 0.153 nan 8.230 nan 0.000 0.433 20 A N -0.334 122.386 122.820 -0.166 0.000 1.832 20 A HA -0.248 4.073 4.320 0.002 0.000 0.214 20 A C 2.412 179.780 177.584 -0.362 0.000 1.200 20 A CA 1.649 53.505 52.037 -0.303 0.000 0.610 20 A CB -0.855 17.811 19.000 -0.558 0.000 0.842 20 A HN 0.479 nan 8.150 nan 0.000 0.444 21 R N 0.398 120.598 120.500 -0.501 0.000 2.153 21 R HA -0.206 4.135 4.340 0.002 0.000 0.252 21 R C 1.959 178.205 176.300 -0.091 0.000 1.158 21 R CA 2.233 58.190 56.100 -0.237 0.000 0.975 21 R CB -0.463 29.778 30.300 -0.098 0.000 0.871 21 R HN 0.641 nan 8.270 nan 0.000 0.450 22 K N -1.141 119.212 120.400 -0.079 0.000 1.985 22 K HA -0.080 4.241 4.320 0.002 0.000 0.210 22 K C 2.152 178.738 176.600 -0.023 0.000 1.047 22 K CA 1.382 57.648 56.287 -0.034 0.000 0.932 22 K CB -0.589 31.895 32.500 -0.026 0.000 0.716 22 K HN 0.352 nan 8.250 nan 0.000 0.439 23 G N 2.558 111.339 108.800 -0.031 0.000 2.556 23 G HA2 -0.283 3.679 3.960 0.002 0.000 0.220 23 G HA3 -0.283 3.679 3.960 0.002 0.000 0.220 23 G C 1.471 176.379 174.900 0.014 0.000 1.156 23 G CA 1.254 46.351 45.100 -0.006 0.000 0.766 23 G HN 0.112 nan 8.290 nan 0.000 0.583 24 I N 1.979 122.551 120.570 0.005 0.000 2.113 24 I HA -0.264 3.907 4.170 0.002 0.000 0.242 24 I C 3.284 179.420 176.117 0.031 0.000 1.064 24 I CA 1.637 62.956 61.300 0.031 0.000 1.320 24 I CB -1.664 36.357 38.000 0.036 0.000 1.028 24 I HN 0.293 nan 8.210 nan 0.000 0.406 25 A N 2.047 124.879 122.820 0.020 0.000 1.865 25 A HA -0.230 4.091 4.320 0.002 0.000 0.217 25 A C 2.414 180.013 177.584 0.025 0.000 1.191 25 A CA 2.144 54.194 52.037 0.022 0.000 0.623 25 A CB -0.841 18.169 19.000 0.017 0.000 0.826 25 A HN 0.591 nan 8.150 nan 0.000 0.444 26 R N -0.263 120.250 120.500 0.022 0.000 2.328 26 R HA 0.238 4.579 4.340 0.002 0.000 0.207 26 R C 0.821 177.142 176.300 0.036 0.000 1.056 26 R CA 0.738 56.852 56.100 0.025 0.000 1.016 26 R CB -0.572 29.739 30.300 0.019 0.000 0.872 26 R HN 0.406 nan 8.270 nan 0.000 0.471 27 A N 1.618 124.466 122.820 0.046 0.000 2.252 27 A HA 0.365 4.686 4.320 0.002 0.000 0.305 27 A C -0.374 177.243 177.584 0.055 0.000 1.097 27 A CA -0.824 51.252 52.037 0.064 0.000 0.849 27 A CB 0.638 19.692 19.000 0.090 0.000 1.142 27 A HN 0.263 nan 8.150 nan 0.000 0.499 28 K N 0.257 120.696 120.400 0.065 0.000 2.156 28 K HA 0.338 4.659 4.320 0.002 0.000 0.242 28 K C -0.267 176.356 176.600 0.039 0.000 1.033 28 K CA -0.033 56.285 56.287 0.052 0.000 0.878 28 K CB 0.209 32.747 32.500 0.062 0.000 1.057 28 K HN 0.523 nan 8.250 nan 0.000 0.505 29 S N 0.491 116.210 115.700 0.033 0.000 2.541 29 S HA 0.392 4.864 4.470 0.002 0.000 0.283 29 S C -0.601 174.013 174.600 0.024 0.000 1.196 29 S CA -0.900 57.316 58.200 0.026 0.000 1.062 29 S CB 1.318 64.534 63.200 0.028 0.000 1.009 29 S HN 0.295 nan 8.310 nan 0.000 0.502 30 V N 3.276 123.200 119.914 0.016 0.000 2.686 30 V HA 0.602 4.724 4.120 0.002 0.000 0.306 30 V C -0.801 175.319 176.094 0.042 0.000 1.065 30 V CA -0.609 61.703 62.300 0.021 0.000 0.894 30 V CB 1.940 33.744 31.823 -0.031 0.000 1.004 30 V HN 0.665 nan 8.190 nan 0.000 0.424 31 V N 2.918 122.875 119.914 0.072 0.000 2.760 31 V HA 0.946 5.067 4.120 0.002 0.000 0.309 31 V C -0.118 176.032 176.094 0.093 0.000 1.077 31 V CA -0.394 61.955 62.300 0.081 0.000 0.910 31 V CB 2.042 33.904 31.823 0.066 0.000 1.008 31 V HN 1.092 nan 8.190 nan 0.000 0.424 32 A N 4.647 127.505 122.820 0.064 0.000 2.435 32 A HA 1.055 5.376 4.320 0.002 0.000 0.304 32 A C -1.440 176.136 177.584 -0.014 0.000 1.064 32 A CA -0.532 51.463 52.037 -0.069 0.000 0.727 32 A CB 1.841 20.699 19.000 -0.236 0.000 1.284 32 A HN 1.290 nan 8.150 nan 0.000 0.415 33 L N -1.513 119.692 121.223 -0.029 0.000 2.479 33 L HA 0.952 5.293 4.340 0.002 0.000 0.255 33 L C -0.150 176.809 176.870 0.149 0.000 1.026 33 L CA -0.984 53.929 54.840 0.122 0.000 0.842 33 L CB 1.130 43.316 42.059 0.212 0.000 1.444 33 L HN 1.061 nan 8.230 nan 0.000 0.409 34 A N 0.900 123.873 122.820 0.255 0.000 2.320 34 A HA 0.702 5.023 4.320 0.002 0.000 0.287 34 A C -0.845 176.919 177.584 0.300 0.000 1.181 34 A CA -0.159 52.020 52.037 0.237 0.000 0.831 34 A CB -0.243 18.893 19.000 0.226 0.000 1.102 34 A HN 1.061 nan 8.150 nan 0.000 0.513 35 Y N 0.080 120.420 120.300 0.067 0.000 2.693 35 Y HA 0.664 5.215 4.550 0.002 0.000 0.331 35 Y C 1.108 177.017 175.900 0.014 0.000 1.092 35 Y CA -0.429 57.681 58.100 0.017 0.000 1.131 35 Y CB 0.829 39.287 38.460 -0.002 0.000 1.318 35 Y HN 0.680 nan 8.280 nan 0.000 0.510 36 A N 1.055 123.832 122.820 -0.072 0.000 1.881 36 A HA -0.167 4.155 4.320 0.002 0.000 0.219 36 A C 1.931 179.270 177.584 -0.410 0.000 1.215 36 A CA 2.715 54.657 52.037 -0.158 0.000 0.648 36 A CB -1.824 17.198 19.000 0.037 0.000 0.832 36 A HN 1.285 nan 8.150 nan 0.000 0.455 37 G N -2.765 105.516 108.800 -0.864 0.000 3.042 37 G HA2 0.462 4.423 3.960 0.002 0.000 0.212 37 G HA3 0.462 4.423 3.960 0.002 0.000 0.212 37 G C 0.711 175.247 174.900 -0.608 0.000 1.166 37 G CA 0.852 45.615 45.100 -0.562 0.000 0.767 37 G HN 1.539 nan 8.290 nan 0.000 0.546 38 G N -1.223 107.023 108.800 -0.923 0.000 2.350 38 G HA2 0.218 4.180 3.960 0.002 0.000 0.085 38 G HA3 0.218 4.180 3.960 0.002 0.000 0.085 38 G C -1.519 173.261 174.900 -0.200 0.000 1.159 38 G CA 0.061 44.943 45.100 -0.362 0.000 1.146 38 G HN 0.584 nan 8.290 nan 0.000 0.449 39 V N 1.002 120.957 119.914 0.067 0.000 2.540 39 V HA 0.711 4.833 4.120 0.002 0.000 0.302 39 V C -0.540 175.614 176.094 0.101 0.000 1.035 39 V CA -0.563 61.778 62.300 0.067 0.000 0.873 39 V CB 1.532 33.283 31.823 -0.120 0.000 0.992 39 V HN 0.906 nan 8.190 nan 0.000 0.428 40 L N 4.837 126.076 121.223 0.026 0.000 2.282 40 L HA 0.675 5.017 4.340 0.002 0.000 0.288 40 L C -1.237 175.501 176.870 -0.221 0.000 1.033 40 L CA 0.295 55.107 54.840 -0.047 0.000 0.807 40 L CB 0.877 42.888 42.059 -0.081 0.000 1.209 40 L HN 0.466 nan 8.230 nan 0.000 0.423 41 F N 5.055 125.080 119.950 0.125 0.000 2.411 41 F HA 0.648 5.176 4.527 0.002 0.000 0.352 41 F C -0.317 175.524 175.800 0.070 0.000 1.123 41 F CA -0.557 57.508 58.000 0.109 0.000 1.044 41 F CB 1.820 40.919 39.000 0.165 0.000 1.135 41 F HN 0.127 nan 8.300 nan 0.000 0.461 42 V N 2.914 122.958 119.914 0.218 0.000 2.668 42 V HA 0.873 4.994 4.120 0.002 0.000 0.304 42 V C -0.812 175.346 176.094 0.108 0.000 1.071 42 V CA -0.841 61.535 62.300 0.128 0.000 0.894 42 V CB 1.675 33.536 31.823 0.064 0.000 1.008 42 V HN 0.878 nan 8.190 nan 0.000 0.425 43 A N 3.554 126.428 122.820 0.091 0.000 2.520 43 A HA 0.787 5.108 4.320 0.002 0.000 0.298 43 A C -0.518 177.101 177.584 0.059 0.000 1.051 43 A CA -0.756 51.321 52.037 0.067 0.000 0.690 43 A CB 1.400 20.435 19.000 0.059 0.000 1.281 43 A HN 0.970 nan 8.150 nan 0.000 0.402 44 E N 1.071 121.300 120.200 0.047 0.000 2.324 44 E HA 0.378 4.729 4.350 0.002 0.000 0.271 44 E C -0.551 176.081 176.600 0.053 0.000 1.028 44 E CA -0.210 56.216 56.400 0.044 0.000 0.890 44 E CB 0.564 30.285 29.700 0.034 0.000 1.004 44 E HN 0.467 nan 8.360 nan 0.000 0.431 45 N N 4.027 122.758 118.700 0.052 0.000 2.655 45 N HA 0.155 4.896 4.740 0.002 0.000 0.277 45 N C -2.303 173.231 175.510 0.039 0.000 1.177 45 N CA -1.689 51.396 53.050 0.058 0.000 0.882 45 N CB 1.646 40.182 38.487 0.082 0.000 1.481 45 N HN 0.209 nan 8.380 nan 0.000 0.547 46 P HA -0.059 nan 4.420 nan 0.000 0.217 46 P C 0.471 177.776 177.300 0.009 0.000 1.151 46 P CA 0.530 63.640 63.100 0.016 0.000 0.828 46 P CB 0.146 31.852 31.700 0.010 0.000 0.788 47 S N 0.267 115.969 115.700 0.003 0.000 2.566 47 S HA -0.014 4.457 4.470 0.002 0.000 0.280 47 S C 1.511 176.113 174.600 0.003 0.000 1.343 47 S CA -0.217 57.975 58.200 -0.013 0.000 1.036 47 S CB 0.486 63.659 63.200 -0.044 0.000 0.866 47 S HN 0.177 nan 8.310 nan 0.000 0.526 48 R N 1.569 122.067 120.500 -0.004 0.000 2.206 48 R HA 0.175 4.517 4.340 0.002 0.000 0.198 48 R C 1.761 178.071 176.300 0.017 0.000 0.986 48 R CA 0.902 57.008 56.100 0.009 0.000 1.029 48 R CB -0.318 29.984 30.300 0.003 0.000 0.966 48 R HN 0.600 nan 8.270 nan 0.000 0.487 49 S N 0.773 116.473 115.700 0.001 0.000 2.599 49 S HA 0.255 4.727 4.470 0.002 0.000 0.236 49 S C 0.723 175.337 174.600 0.024 0.000 1.077 49 S CA -0.573 57.634 58.200 0.012 0.000 0.906 49 S CB 0.005 63.199 63.200 -0.010 0.000 0.804 49 S HN 0.083 nan 8.310 nan 0.000 0.497 50 L N 2.968 124.161 121.223 -0.051 0.000 2.433 50 L HA 0.360 4.702 4.340 0.002 0.000 0.284 50 L C -0.274 176.693 176.870 0.162 0.000 1.120 50 L CA -0.090 54.681 54.840 -0.115 0.000 0.879 50 L CB -0.008 41.721 42.059 -0.551 0.000 1.232 50 L HN 0.274 nan 8.230 nan 0.000 0.454 51 Q N 2.678 122.694 119.800 0.359 0.000 2.241 51 Q HA 0.250 4.591 4.340 0.002 0.000 0.254 51 Q C 0.191 176.506 176.000 0.525 0.000 0.917 51 Q CA -0.460 55.556 55.803 0.355 0.000 0.919 51 Q CB 2.022 30.922 28.738 0.270 0.000 1.237 51 Q HN 0.431 nan 8.270 nan 0.000 0.434 52 K N 1.443 122.067 120.400 0.373 0.000 2.358 52 K HA 0.277 4.598 4.320 0.002 0.000 0.197 52 K C -0.124 176.523 176.600 0.078 0.000 1.025 52 K CA 0.334 56.769 56.287 0.247 0.000 1.104 52 K CB 0.618 33.166 32.500 0.080 0.000 0.855 52 K HN 0.448 nan 8.250 nan 0.000 0.531 53 I N 0.033 120.690 120.570 0.145 0.000 2.582 53 I HA 0.228 4.399 4.170 0.002 0.000 0.292 53 I C -0.685 175.529 176.117 0.162 0.000 1.066 53 I CA -0.718 60.610 61.300 0.046 0.000 1.053 53 I CB 2.271 40.288 38.000 0.029 0.000 1.241 53 I HN -0.170 nan 8.210 nan 0.000 0.421 54 S N 3.498 119.224 115.700 0.043 0.000 2.570 54 S HA 0.321 4.792 4.470 0.002 0.000 0.270 54 S C -1.227 173.002 174.600 -0.619 0.000 1.149 54 S CA -0.674 57.485 58.200 -0.068 0.000 0.837 54 S CB 1.761 64.981 63.200 0.034 0.000 1.124 54 S HN 0.678 nan 8.310 nan 0.000 0.465 55 E N 1.901 121.546 120.200 -0.925 0.000 2.383 55 E HA 0.348 4.699 4.350 0.002 0.000 0.264 55 E C 0.055 176.479 176.600 -0.294 0.000 1.050 55 E CA -0.222 55.645 56.400 -0.889 0.000 0.896 55 E CB 0.547 29.927 29.700 -0.533 0.000 0.982 55 E HN 0.618 nan 8.360 nan 0.000 0.424 56 L N 2.776 123.917 121.223 -0.137 0.000 2.670 56 L HA 0.283 4.624 4.340 0.002 0.000 0.177 56 L C -0.012 176.945 176.870 0.144 0.000 1.181 56 L CA -0.191 54.669 54.840 0.033 0.000 0.856 56 L CB 0.261 42.397 42.059 0.128 0.000 1.205 56 L HN 0.560 nan 8.230 nan 0.000 0.506 57 Y N 0.004 120.294 120.300 -0.018 0.000 2.638 57 Y HA 0.186 4.737 4.550 0.002 0.000 0.339 57 Y C 0.563 176.466 175.900 0.005 0.000 1.084 57 Y CA -1.178 56.918 58.100 -0.007 0.000 1.068 57 Y CB 1.182 39.643 38.460 0.001 0.000 1.294 57 Y HN 0.082 nan 8.280 nan 0.000 0.480 58 D N 0.622 120.807 120.400 -0.359 0.000 3.000 58 D HA -0.268 4.373 4.640 0.002 0.000 0.196 58 D C 0.794 177.081 176.300 -0.021 0.000 1.110 58 D CA 2.107 55.980 54.000 -0.211 0.000 0.873 58 D CB 0.114 40.748 40.800 -0.278 0.000 0.948 58 D HN 0.413 nan 8.370 nan 0.000 0.496 59 R N -0.631 119.904 120.500 0.059 0.000 2.629 59 R HA 0.352 4.693 4.340 0.002 0.000 0.386 59 R C -0.328 176.084 176.300 0.186 0.000 1.071 59 R CA -0.180 55.992 56.100 0.120 0.000 1.104 59 R CB 0.875 31.241 30.300 0.109 0.000 1.370 59 R HN 0.123 nan 8.270 nan 0.000 0.574 60 V N -0.208 119.815 119.914 0.181 0.000 2.623 60 V HA 0.815 4.936 4.120 0.002 0.000 0.304 60 V C -0.697 175.481 176.094 0.139 0.000 1.054 60 V CA -0.652 61.771 62.300 0.205 0.000 0.882 60 V CB 1.908 33.868 31.823 0.228 0.000 1.002 60 V HN 0.338 nan 8.190 nan 0.000 0.424 61 G N 4.614 113.527 108.800 0.189 0.000 2.417 61 G HA2 0.686 4.647 3.960 0.002 0.000 0.334 61 G HA3 0.686 4.647 3.960 0.002 0.000 0.334 61 G C -1.643 173.261 174.900 0.007 0.000 1.150 61 G CA -0.635 44.471 45.100 0.010 0.000 0.923 61 G HN 0.833 nan 8.290 nan 0.000 0.485 62 F N 1.446 121.161 119.950 -0.392 0.000 2.507 62 F HA 0.753 5.281 4.527 0.001 0.000 0.325 62 F C -0.185 175.324 175.800 -0.486 0.000 1.116 62 F CA -0.872 56.951 58.000 -0.296 0.000 0.930 62 F CB 2.057 40.957 39.000 -0.167 0.000 1.146 62 F HN 0.716 nan 8.300 nan 0.000 0.447 63 A N 4.463 126.674 122.820 -1.015 0.000 2.488 63 A HA 0.943 5.264 4.320 0.002 0.000 0.298 63 A C -1.736 175.269 177.584 -0.965 0.000 1.044 63 A CA -0.103 51.456 52.037 -0.796 0.000 0.693 63 A CB 1.154 19.927 19.000 -0.379 0.000 1.272 63 A HN 1.562 nan 8.150 nan 0.000 0.402 64 A N 0.639 122.928 122.820 -0.885 0.000 2.556 64 A HA 1.001 5.323 4.320 0.002 0.000 0.294 64 A C -0.414 176.693 177.584 -0.794 0.000 1.091 64 A CA -0.031 51.515 52.037 -0.819 0.000 0.704 64 A CB 1.452 19.938 19.000 -0.857 0.000 1.300 64 A HN 2.544 nan 8.150 nan 0.000 0.406 65 A N -0.231 122.293 122.820 -0.493 0.000 2.401 65 A HA 1.018 5.339 4.320 0.002 0.000 0.310 65 A C 0.315 177.863 177.584 -0.059 0.000 1.075 65 A CA 0.177 52.044 52.037 -0.284 0.000 0.746 65 A CB 1.352 20.284 19.000 -0.114 0.000 1.277 65 A HN 2.837 nan 8.150 nan 0.000 0.425 66 G N 0.418 109.312 108.800 0.158 0.000 2.247 66 G HA2 0.176 4.137 3.960 0.002 0.000 0.229 66 G HA3 0.176 4.137 3.960 0.002 0.000 0.229 66 G C -0.717 174.410 174.900 0.377 0.000 1.345 66 G CA -0.382 44.872 45.100 0.255 0.000 1.100 66 G HN 0.818 nan 8.290 nan 0.000 0.473 67 K N 0.660 121.212 120.400 0.254 0.000 2.363 67 K HA 0.376 4.697 4.320 0.002 0.000 0.289 67 K C 1.216 177.824 176.600 0.014 0.000 1.063 67 K CA -0.258 56.107 56.287 0.130 0.000 0.967 67 K CB 0.139 32.643 32.500 0.007 0.000 0.987 67 K HN 0.418 nan 8.250 nan 0.000 0.473 68 F N 5.621 125.441 119.950 -0.215 0.000 2.025 68 F HA -0.381 4.147 4.527 0.002 0.000 0.297 68 F C 2.124 177.442 175.800 -0.803 0.000 1.132 68 F CA 2.459 59.982 58.000 -0.795 0.000 1.191 68 F CB -0.225 38.557 39.000 -0.363 0.000 0.963 68 F HN 0.783 nan 8.300 nan 0.000 0.481 69 N N 0.402 118.967 118.700 -0.225 0.000 2.322 69 N HA -0.251 4.490 4.740 0.002 0.000 0.189 69 N C 1.308 176.612 175.510 -0.343 0.000 1.012 69 N CA 2.010 54.916 53.050 -0.240 0.000 0.880 69 N CB -0.744 37.705 38.487 -0.063 0.000 0.967 69 N HN 0.609 nan 8.380 nan 0.000 0.439 70 E N -0.000 119.966 120.200 -0.390 0.000 2.075 70 E HA -0.047 4.304 4.350 0.002 0.000 0.190 70 E C 1.770 178.364 176.600 -0.010 0.000 0.969 70 E CA 0.911 57.106 56.400 -0.342 0.000 0.815 70 E CB -0.301 29.027 29.700 -0.620 0.000 0.776 70 E HN 0.573 nan 8.360 nan 0.000 0.457 71 F N 1.321 121.262 119.950 -0.014 0.000 2.367 71 F HA 0.088 4.616 4.527 0.001 0.000 0.298 71 F C 1.630 177.394 175.800 -0.061 0.000 1.094 71 F CA 0.863 58.907 58.000 0.072 0.000 1.409 71 F CB -0.490 38.582 39.000 0.120 0.000 1.064 71 F HN -0.133 nan 8.300 nan 0.000 0.528 72 D N 0.631 120.636 120.400 -0.657 0.000 2.144 72 D HA -0.223 4.419 4.640 0.002 0.000 0.200 72 D C 2.127 178.278 176.300 -0.247 0.000 0.978 72 D CA 1.315 54.981 54.000 -0.557 0.000 0.833 72 D CB -0.407 39.771 40.800 -1.036 0.000 0.961 72 D HN 0.255 nan 8.370 nan 0.000 0.470 73 N N 0.192 118.795 118.700 -0.162 0.000 2.025 73 N HA -0.157 4.584 4.740 0.002 0.000 0.194 73 N C 2.075 177.609 175.510 0.041 0.000 1.044 73 N CA 1.162 54.202 53.050 -0.017 0.000 0.851 73 N CB -0.358 38.178 38.487 0.082 0.000 1.036 73 N HN 0.278 nan 8.380 nan 0.000 0.422 74 L N 0.978 122.289 121.223 0.147 0.000 2.079 74 L HA -0.156 4.185 4.340 0.002 0.000 0.210 74 L C 2.851 179.804 176.870 0.138 0.000 1.081 74 L CA 1.085 56.078 54.840 0.254 0.000 0.752 74 L CB -0.475 41.825 42.059 0.401 0.000 0.896 74 L HN 0.251 nan 8.230 nan 0.000 0.433 75 R N 0.385 120.754 120.500 -0.219 0.000 2.096 75 R HA -0.207 4.135 4.340 0.002 0.000 0.240 75 R C 2.516 178.634 176.300 -0.304 0.000 1.139 75 R CA 1.761 57.427 56.100 -0.724 0.000 0.952 75 R CB -0.104 29.732 30.300 -0.774 0.000 0.854 75 R HN 0.308 nan 8.270 nan 0.000 0.436 76 R N -0.750 119.654 120.500 -0.159 0.000 2.088 76 R HA -0.101 4.240 4.340 0.002 0.000 0.232 76 R C 2.475 178.751 176.300 -0.040 0.000 1.136 76 R CA 1.458 57.510 56.100 -0.080 0.000 0.926 76 R CB -0.925 29.344 30.300 -0.051 0.000 0.837 76 R HN 0.423 nan 8.270 nan 0.000 0.429 77 G N 0.407 109.198 108.800 -0.016 0.000 2.547 77 G HA2 -0.328 3.633 3.960 0.002 0.000 0.221 77 G HA3 -0.328 3.633 3.960 0.002 0.000 0.221 77 G C 1.485 176.369 174.900 -0.027 0.000 1.140 77 G CA 1.327 46.419 45.100 -0.013 0.000 0.760 77 G HN 0.503 nan 8.290 nan 0.000 0.583 78 G N 1.097 109.876 108.800 -0.035 0.000 2.484 78 G HA2 -0.186 3.776 3.960 0.002 0.000 0.215 78 G HA3 -0.186 3.776 3.960 0.002 0.000 0.215 78 G C 1.778 176.703 174.900 0.043 0.000 1.219 78 G CA 0.921 46.005 45.100 -0.026 0.000 0.791 78 G HN 0.447 nan 8.290 nan 0.000 0.550 79 I N 0.210 120.786 120.570 0.009 0.000 2.248 79 I HA -0.242 3.929 4.170 0.002 0.000 0.248 79 I C 3.033 179.162 176.117 0.020 0.000 1.107 79 I CA 1.082 62.394 61.300 0.020 0.000 1.373 79 I CB -0.291 37.703 38.000 -0.010 0.000 1.055 79 I HN 0.157 nan 8.210 nan 0.000 0.418 80 Q N 0.492 120.302 119.800 0.018 0.000 1.975 80 Q HA -0.251 4.090 4.340 0.002 0.000 0.205 80 Q C 2.220 178.242 176.000 0.038 0.000 0.990 80 Q CA 2.105 57.922 55.803 0.024 0.000 0.845 80 Q CB -0.683 28.071 28.738 0.026 0.000 0.913 80 Q HN 0.488 nan 8.270 nan 0.000 0.420 81 F N 0.865 120.761 119.950 -0.090 0.000 2.069 81 F HA -0.221 4.308 4.527 0.003 0.000 0.298 81 F C 2.083 177.814 175.800 -0.115 0.000 1.113 81 F CA 1.630 59.567 58.000 -0.106 0.000 1.214 81 F CB -0.733 38.173 39.000 -0.155 0.000 0.978 81 F HN 0.084 nan 8.300 nan 0.000 0.474 82 A N 0.548 123.183 122.820 -0.307 0.000 1.842 82 A HA -0.267 4.054 4.320 0.002 0.000 0.217 82 A C 2.162 179.438 177.584 -0.514 0.000 1.206 82 A CA 2.147 53.875 52.037 -0.515 0.000 0.630 82 A CB -1.443 17.424 19.000 -0.221 0.000 0.839 82 A HN 0.504 nan 8.150 nan 0.000 0.447 83 D N -0.810 119.499 120.400 -0.152 0.000 2.157 83 D HA -0.165 4.476 4.640 0.002 0.000 0.191 83 D C 2.062 178.328 176.300 -0.057 0.000 1.004 83 D CA 2.151 56.167 54.000 0.026 0.000 0.854 83 D CB -0.689 40.148 40.800 0.062 0.000 0.936 83 D HN 0.478 nan 8.370 nan 0.000 0.446 84 T N 1.048 115.530 114.554 -0.120 0.000 2.622 84 T HA -0.179 4.172 4.350 0.002 0.000 0.266 84 T C 1.975 176.581 174.700 -0.158 0.000 1.047 84 T CA 0.893 62.939 62.100 -0.089 0.000 1.159 84 T CB -0.071 68.742 68.868 -0.092 0.000 0.863 84 T HN 0.042 nan 8.240 nan 0.000 0.422 85 R N 0.737 121.017 120.500 -0.367 0.000 2.096 85 R HA -0.090 4.251 4.340 0.002 0.000 0.240 85 R C 2.717 178.916 176.300 -0.169 0.000 1.139 85 R CA 1.899 57.795 56.100 -0.341 0.000 0.952 85 R CB -1.228 28.655 30.300 -0.695 0.000 0.854 85 R HN 0.530 nan 8.270 nan 0.000 0.436 86 G N -1.163 107.499 108.800 -0.230 0.000 2.443 86 G HA2 -0.282 3.679 3.960 0.002 0.000 0.219 86 G HA3 -0.282 3.679 3.960 0.002 0.000 0.219 86 G C 1.327 176.294 174.900 0.111 0.000 1.131 86 G CA 0.485 45.565 45.100 -0.034 0.000 0.775 86 G HN 0.398 nan 8.290 nan 0.000 0.547 87 Y N 1.708 121.968 120.300 -0.067 0.000 2.365 87 Y HA 0.338 4.889 4.550 0.002 0.000 0.293 87 Y C 2.730 178.548 175.900 -0.137 0.000 1.119 87 Y CA 0.380 58.441 58.100 -0.066 0.000 1.203 87 Y CB -0.345 38.077 38.460 -0.063 0.000 1.026 87 Y HN 0.218 nan 8.280 nan 0.000 0.549 88 A N -0.499 122.145 122.820 -0.293 0.000 1.858 88 A HA -0.128 4.194 4.320 0.002 0.000 0.216 88 A C 1.445 178.611 177.584 -0.695 0.000 1.190 88 A CA 2.111 53.773 52.037 -0.624 0.000 0.617 88 A CB -0.881 17.637 19.000 -0.803 0.000 0.827 88 A HN 0.522 nan 8.150 nan 0.000 0.443 89 Y N -2.025 118.208 120.300 -0.111 0.000 2.917 89 Y HA 0.500 5.051 4.550 0.002 0.000 0.177 89 Y C 0.477 176.351 175.900 -0.043 0.000 0.935 89 Y CA -0.034 58.020 58.100 -0.077 0.000 1.653 89 Y CB 0.009 38.431 38.460 -0.063 0.000 1.223 89 Y HN 0.311 nan 8.280 nan 0.000 0.443 90 D N -2.050 118.460 120.400 0.183 0.000 2.623 90 D HA 0.301 4.942 4.640 0.002 0.000 0.241 90 D C 0.306 176.699 176.300 0.156 0.000 1.241 90 D CA -0.558 53.523 54.000 0.135 0.000 0.788 90 D CB 1.243 42.113 40.800 0.117 0.000 1.413 90 D HN 0.043 nan 8.370 nan 0.000 0.429 91 R N 0.958 121.582 120.500 0.207 0.000 2.133 91 R HA -0.208 4.133 4.340 0.002 0.000 0.245 91 R C 1.527 177.997 176.300 0.284 0.000 1.137 91 R CA 1.195 57.500 56.100 0.342 0.000 0.947 91 R CB -0.350 30.086 30.300 0.226 0.000 0.865 91 R HN 0.307 nan 8.270 nan 0.000 0.437 92 R N 0.910 121.537 120.500 0.212 0.000 2.341 92 R HA -0.091 4.250 4.340 0.002 0.000 0.213 92 R C 0.291 176.718 176.300 0.211 0.000 1.082 92 R CA 1.152 57.415 56.100 0.272 0.000 1.017 92 R CB -0.015 30.440 30.300 0.258 0.000 0.860 92 R HN 0.285 nan 8.270 nan 0.000 0.473 93 D N -1.339 119.136 120.400 0.126 0.000 2.368 93 D HA 0.079 4.720 4.640 0.002 0.000 0.218 93 D C -0.566 175.730 176.300 -0.006 0.000 1.112 93 D CA 0.056 54.083 54.000 0.045 0.000 0.834 93 D CB 0.571 41.377 40.800 0.010 0.000 0.953 93 D HN -0.120 nan 8.370 nan 0.000 0.505 94 V N 1.099 121.011 119.914 -0.003 0.000 2.481 94 V HA 0.339 4.460 4.120 0.002 0.000 0.286 94 V C 1.417 177.548 176.094 0.062 0.000 1.042 94 V CA -0.066 62.185 62.300 -0.081 0.000 0.928 94 V CB 1.753 33.375 31.823 -0.335 0.000 0.986 94 V HN 0.230 nan 8.190 nan 0.000 0.462 95 T N -0.489 114.103 114.554 0.064 0.000 2.958 95 T HA 0.314 4.665 4.350 0.002 0.000 0.256 95 T C 1.466 176.244 174.700 0.130 0.000 0.983 95 T CA 1.149 63.314 62.100 0.108 0.000 0.924 95 T CB 0.664 69.575 68.868 0.072 0.000 1.136 95 T HN 1.457 nan 8.240 nan 0.000 0.506 96 G N 2.432 111.298 108.800 0.110 0.000 2.507 96 G HA2 -0.413 3.548 3.960 0.002 0.000 0.240 96 G HA3 -0.413 3.548 3.960 0.002 0.000 0.240 96 G C 1.293 176.158 174.900 -0.058 0.000 1.119 96 G CA 0.706 45.878 45.100 0.121 0.000 0.664 96 G HN 0.602 nan 8.290 nan 0.000 0.516 97 R N 1.056 121.486 120.500 -0.116 0.000 2.105 97 R HA -0.061 4.280 4.340 0.002 0.000 0.239 97 R C 2.558 178.711 176.300 -0.246 0.000 1.135 97 R CA 2.514 58.371 56.100 -0.404 0.000 0.967 97 R CB -0.588 29.648 30.300 -0.107 0.000 0.861 97 R HN 0.730 nan 8.270 nan 0.000 0.442 98 Q N -0.054 119.701 119.800 -0.074 0.000 2.002 98 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 98 Q C 2.254 178.229 176.000 -0.042 0.000 0.988 98 Q CA 1.758 57.556 55.803 -0.007 0.000 0.843 98 Q CB -0.173 28.642 28.738 0.128 0.000 0.908 98 Q HN 0.187 nan 8.270 nan 0.000 0.420 99 L N 0.405 121.644 121.223 0.028 0.000 2.127 99 L HA -0.215 4.126 4.340 0.002 0.000 0.211 99 L C 2.289 179.148 176.870 -0.018 0.000 1.089 99 L CA 1.644 56.475 54.840 -0.015 0.000 0.757 99 L CB -0.825 41.321 42.059 0.145 0.000 0.899 99 L HN 0.199 nan 8.230 nan 0.000 0.434 100 A N -0.284 122.505 122.820 -0.051 0.000 1.865 100 A HA -0.245 4.077 4.320 0.002 0.000 0.217 100 A C 2.229 179.761 177.584 -0.085 0.000 1.191 100 A CA 1.966 53.955 52.037 -0.079 0.000 0.623 100 A CB -0.679 18.052 19.000 -0.447 0.000 0.826 100 A HN 0.480 nan 8.150 nan 0.000 0.444 101 N N 0.171 118.776 118.700 -0.157 0.000 2.061 101 N HA -0.163 4.578 4.740 0.002 0.000 0.193 101 N C 1.832 177.241 175.510 -0.169 0.000 1.030 101 N CA 1.873 54.837 53.050 -0.144 0.000 0.856 101 N CB -0.608 37.791 38.487 -0.146 0.000 1.023 101 N HN 0.285 nan 8.380 nan 0.000 0.424 102 V N 0.809 120.559 119.914 -0.274 0.000 2.233 102 V HA -0.250 3.872 4.120 0.002 0.000 0.247 102 V C 1.968 177.898 176.094 -0.272 0.000 1.050 102 V CA 1.570 63.624 62.300 -0.410 0.000 1.010 102 V CB -0.943 30.427 31.823 -0.756 0.000 0.637 102 V HN 0.196 nan 8.190 nan 0.000 0.444 103 Y N 0.858 121.083 120.300 -0.125 0.000 2.151 103 Y HA -0.235 4.316 4.550 0.001 0.000 0.284 103 Y C 2.576 178.431 175.900 -0.075 0.000 1.166 103 Y CA 1.381 59.444 58.100 -0.063 0.000 1.163 103 Y CB -1.225 37.240 38.460 0.008 0.000 0.974 103 Y HN 0.192 nan 8.280 nan 0.000 0.511 104 A N -0.497 122.362 122.820 0.065 0.000 1.908 104 A HA -0.295 4.027 4.320 0.002 0.000 0.218 104 A C 2.158 179.719 177.584 -0.039 0.000 1.181 104 A CA 1.991 54.023 52.037 -0.008 0.000 0.627 104 A CB -0.777 18.200 19.000 -0.038 0.000 0.818 104 A HN 0.416 nan 8.150 nan 0.000 0.445 105 Q N -0.500 119.259 119.800 -0.069 0.000 1.993 105 Q HA -0.112 4.230 4.340 0.002 0.000 0.202 105 Q C 2.212 178.172 176.000 -0.067 0.000 0.984 105 Q CA 2.584 58.339 55.803 -0.080 0.000 0.837 105 Q CB -0.905 27.760 28.738 -0.122 0.000 0.902 105 Q HN 0.635 nan 8.270 nan 0.000 0.423 106 T N 0.930 115.435 114.554 -0.081 0.000 2.580 106 T HA -0.176 4.176 4.350 0.002 0.000 0.265 106 T C 1.795 176.454 174.700 -0.068 0.000 1.063 106 T CA 1.639 63.690 62.100 -0.081 0.000 1.170 106 T CB -0.545 68.274 68.868 -0.082 0.000 0.863 106 T HN 0.214 nan 8.240 nan 0.000 0.418 107 L N 0.710 121.914 121.223 -0.032 0.000 2.079 107 L HA -0.074 4.267 4.340 0.002 0.000 0.210 107 L C 3.018 179.906 176.870 0.030 0.000 1.081 107 L CA 1.356 56.186 54.840 -0.016 0.000 0.752 107 L CB -1.154 40.920 42.059 0.026 0.000 0.896 107 L HN 0.412 nan 8.230 nan 0.000 0.433 108 G N -0.458 108.344 108.800 0.004 0.000 2.491 108 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 108 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 108 G C 1.538 176.485 174.900 0.078 0.000 1.180 108 G CA 1.465 46.581 45.100 0.027 0.000 0.774 108 G HN 0.315 nan 8.290 nan 0.000 0.562 109 T N 1.466 116.035 114.554 0.025 0.000 2.652 109 T HA -0.110 4.241 4.350 0.002 0.000 0.267 109 T C 2.379 177.102 174.700 0.037 0.000 1.039 109 T CA 1.236 63.348 62.100 0.019 0.000 1.153 109 T CB -0.273 68.583 68.868 -0.021 0.000 0.863 109 T HN 0.251 nan 8.240 nan 0.000 0.428 110 I N 0.418 120.993 120.570 0.009 0.000 2.113 110 I HA -0.240 3.931 4.170 0.002 0.000 0.242 110 I C 2.130 178.315 176.117 0.113 0.000 1.064 110 I CA 1.657 62.964 61.300 0.011 0.000 1.320 110 I CB -0.466 37.461 38.000 -0.122 0.000 1.028 110 I HN 0.129 nan 8.210 nan 0.000 0.406 111 F N 1.196 121.164 119.950 0.030 0.000 2.373 111 F HA -0.238 4.293 4.527 0.006 0.000 0.300 111 F C 2.131 177.963 175.800 0.053 0.000 1.080 111 F CA 1.796 59.841 58.000 0.075 0.000 1.417 111 F CB -0.234 38.820 39.000 0.089 0.000 1.070 111 F HN 0.050 nan 8.300 nan 0.000 0.546 112 T N -1.828 112.761 114.554 0.060 0.000 3.111 112 T HA 0.030 4.382 4.350 0.002 0.000 0.236 112 T C 1.509 176.192 174.700 -0.029 0.000 0.984 112 T CA 0.583 62.678 62.100 -0.008 0.000 1.195 112 T CB -0.064 68.834 68.868 0.049 0.000 0.929 112 T HN -0.031 nan 8.240 nan 0.000 0.431 113 E N 1.347 121.546 120.200 -0.002 0.000 2.033 113 E HA 0.092 4.443 4.350 0.002 0.000 0.189 113 E C 0.892 177.490 176.600 -0.002 0.000 0.979 113 E CA 0.657 57.054 56.400 -0.004 0.000 0.802 113 E CB -0.071 29.629 29.700 0.001 0.000 0.763 113 E HN 0.349 nan 8.360 nan 0.000 0.449 114 Q N 0.082 119.891 119.800 0.014 0.000 2.386 114 Q HA 0.072 4.413 4.340 0.002 0.000 0.282 114 Q C 1.012 177.022 176.000 0.016 0.000 1.050 114 Q CA 0.489 56.313 55.803 0.036 0.000 0.918 114 Q CB 0.987 29.779 28.738 0.091 0.000 1.266 114 Q HN 0.235 nan 8.270 nan 0.000 0.423 115 A N 3.563 126.395 122.820 0.021 0.000 1.841 115 A HA -0.142 4.179 4.320 0.002 0.000 0.216 115 A C 0.995 178.576 177.584 -0.006 0.000 1.199 115 A CA 1.503 53.541 52.037 0.000 0.000 0.621 115 A CB -0.025 18.979 19.000 0.006 0.000 0.835 115 A HN 0.562 nan 8.150 nan 0.000 0.445 116 K N 0.967 121.382 120.400 0.026 0.000 2.235 116 K HA 0.352 4.673 4.320 0.002 0.000 0.266 116 K C -3.048 173.615 176.600 0.105 0.000 0.980 116 K CA -2.324 53.982 56.287 0.031 0.000 0.849 116 K CB 1.425 33.939 32.500 0.023 0.000 1.098 116 K HN 0.136 nan 8.250 nan 0.000 0.445 117 P HA 0.062 nan 4.420 nan 0.000 0.274 117 P C -0.636 176.878 177.300 0.357 0.000 1.231 117 P CA -0.283 62.978 63.100 0.269 0.000 0.790 117 P CB 0.282 32.180 31.700 0.330 0.000 0.951 118 Y N 0.615 121.024 120.300 0.181 0.000 2.620 118 Y HA -0.027 4.523 4.550 0.000 0.000 0.330 118 Y C 1.417 177.406 175.900 0.148 0.000 1.186 118 Y CA 0.429 58.619 58.100 0.150 0.000 1.467 118 Y CB -0.170 38.386 38.460 0.160 0.000 1.262 118 Y HN 0.383 nan 8.280 nan 0.000 0.550 119 E N 3.355 123.647 120.200 0.154 0.000 2.028 119 E HA 0.358 4.710 4.350 0.002 0.000 0.275 119 E C -0.866 175.829 176.600 0.158 0.000 1.171 119 E CA -0.333 56.128 56.400 0.101 0.000 1.186 119 E CB 0.004 29.724 29.700 0.034 0.000 1.256 119 E HN 0.404 nan 8.360 nan 0.000 0.474 120 V N -1.445 118.604 119.914 0.226 0.000 3.188 120 V HA 0.613 4.734 4.120 0.002 0.000 0.305 120 V C -0.817 175.380 176.094 0.172 0.000 1.232 120 V CA -1.118 61.312 62.300 0.217 0.000 1.043 120 V CB 2.415 34.418 31.823 0.299 0.000 1.068 120 V HN 0.296 nan 8.190 nan 0.000 0.439 121 E N 0.765 121.005 120.200 0.068 0.000 2.308 121 E HA 0.731 5.082 4.350 0.002 0.000 0.275 121 E C -2.130 174.399 176.600 -0.117 0.000 0.890 121 E CA -0.639 55.767 56.400 0.011 0.000 0.754 121 E CB 2.250 31.965 29.700 0.026 0.000 1.207 121 E HN 0.728 nan 8.360 nan 0.000 0.426 122 L N 2.306 123.436 121.223 -0.154 0.000 2.301 122 L HA 0.665 5.006 4.340 0.002 0.000 0.264 122 L C -1.121 175.596 176.870 -0.255 0.000 1.016 122 L CA -0.748 53.901 54.840 -0.319 0.000 0.821 122 L CB 2.068 43.901 42.059 -0.378 0.000 1.346 122 L HN 0.695 nan 8.230 nan 0.000 0.429 123 C N 1.808 120.897 119.300 -0.352 0.000 2.599 123 C HA 0.794 5.255 4.460 0.002 0.000 0.354 123 C C -1.062 173.880 174.990 -0.080 0.000 1.092 123 C CA -0.513 58.427 59.018 -0.130 0.000 1.280 123 C CB 0.481 28.204 27.740 -0.028 0.000 1.829 123 C HN 0.491 nan 8.230 nan 0.000 0.454 124 V N 5.347 125.326 119.914 0.109 0.000 2.435 124 V HA 0.868 4.989 4.120 0.002 0.000 0.290 124 V C 0.503 176.807 176.094 0.351 0.000 1.030 124 V CA -0.055 62.389 62.300 0.239 0.000 0.881 124 V CB 1.449 33.440 31.823 0.280 0.000 0.983 124 V HN 1.175 nan 8.190 nan 0.000 0.445 125 A N 3.809 126.853 122.820 0.373 0.000 2.359 125 A HA 0.778 5.099 4.320 0.002 0.000 0.303 125 A C -0.678 177.092 177.584 0.310 0.000 1.066 125 A CA -0.574 51.666 52.037 0.339 0.000 0.730 125 A CB 1.421 20.644 19.000 0.371 0.000 1.211 125 A HN 0.841 nan 8.150 nan 0.000 0.439 126 E N 1.341 121.694 120.200 0.255 0.000 2.227 126 E HA 0.640 4.991 4.350 0.002 0.000 0.268 126 E C -1.855 174.851 176.600 0.176 0.000 0.907 126 E CA -0.630 55.909 56.400 0.232 0.000 0.786 126 E CB 2.179 32.030 29.700 0.250 0.000 1.191 126 E HN 0.615 nan 8.360 nan 0.000 0.411 127 V N 3.491 123.513 119.914 0.180 0.000 2.569 127 V HA 0.614 4.735 4.120 0.002 0.000 0.301 127 V C -0.366 175.833 176.094 0.175 0.000 1.044 127 V CA -0.125 62.260 62.300 0.142 0.000 0.874 127 V CB 1.107 33.000 31.823 0.116 0.000 1.002 127 V HN 0.990 nan 8.190 nan 0.000 0.424 128 A N 5.703 128.615 122.820 0.154 0.000 2.644 128 A HA -0.032 4.290 4.320 0.002 0.000 0.225 128 A C 0.447 178.203 177.584 0.287 0.000 1.122 128 A CA 0.834 52.981 52.037 0.183 0.000 0.876 128 A CB -0.469 18.584 19.000 0.089 0.000 0.972 128 A HN 1.025 nan 8.150 nan 0.000 0.494 129 H N -0.061 119.066 119.070 0.095 0.000 2.730 129 H HA 0.043 4.600 4.556 0.002 0.000 0.376 129 H C 1.037 176.458 175.328 0.156 0.000 1.299 129 H CA 0.156 56.278 56.048 0.123 0.000 1.447 129 H CB 0.185 30.011 29.762 0.107 0.000 1.493 129 H HN 0.795 nan 8.280 nan 0.000 0.619 130 Y N 1.761 122.151 120.300 0.150 0.000 1.911 130 Y HA -0.318 4.234 4.550 0.002 0.000 0.244 130 Y C 2.300 178.245 175.900 0.074 0.000 1.139 130 Y CA 2.045 60.196 58.100 0.085 0.000 1.070 130 Y CB -1.018 37.477 38.460 0.058 0.000 0.919 130 Y HN 0.759 nan 8.280 nan 0.000 0.497 131 G N 0.149 108.832 108.800 -0.196 0.000 2.511 131 G HA2 -0.270 3.692 3.960 0.002 0.000 0.216 131 G HA3 -0.270 3.692 3.960 0.002 0.000 0.216 131 G C 0.562 175.389 174.900 -0.121 0.000 1.218 131 G CA 0.575 45.498 45.100 -0.295 0.000 0.788 131 G HN 0.570 nan 8.290 nan 0.000 0.560 132 E N 1.327 121.507 120.200 -0.032 0.000 2.641 132 E HA 0.031 4.383 4.350 0.002 0.000 0.272 132 E C -0.502 176.093 176.600 -0.008 0.000 0.990 132 E CA 0.839 57.228 56.400 -0.019 0.000 0.971 132 E CB 0.187 29.876 29.700 -0.018 0.000 0.967 132 E HN 0.295 nan 8.360 nan 0.000 0.464 133 T N 2.081 116.625 114.554 -0.016 0.000 2.809 133 T HA 0.623 4.974 4.350 0.002 0.000 0.284 133 T C -0.652 174.045 174.700 -0.005 0.000 0.992 133 T CA -1.043 61.052 62.100 -0.008 0.000 0.957 133 T CB 1.712 70.570 68.868 -0.017 0.000 0.942 133 T HN 0.423 nan 8.240 nan 0.000 0.439 134 K N 1.130 121.534 120.400 0.006 0.000 2.551 134 K HA 0.463 4.784 4.320 0.002 0.000 0.269 134 K C -0.919 175.689 176.600 0.013 0.000 0.949 134 K CA -0.842 55.448 56.287 0.006 0.000 0.849 134 K CB 1.751 34.254 32.500 0.005 0.000 1.411 134 K HN 0.386 nan 8.250 nan 0.000 0.432 135 R N 3.539 124.046 120.500 0.011 0.000 2.446 135 R HA 0.147 4.488 4.340 0.002 0.000 0.325 135 R C -2.051 174.258 176.300 0.015 0.000 0.997 135 R CA -1.252 54.857 56.100 0.014 0.000 1.010 135 R CB -0.094 30.212 30.300 0.011 0.000 0.946 135 R HN 0.537 nan 8.270 nan 0.000 0.422 136 P HA -0.011 nan 4.420 nan 0.000 0.264 136 P C -0.578 176.719 177.300 -0.004 0.000 1.183 136 P CA 0.310 63.423 63.100 0.023 0.000 0.763 136 P CB 0.656 32.364 31.700 0.014 0.000 0.807 137 E N 2.295 122.488 120.200 -0.011 0.000 2.183 137 E HA 0.512 4.863 4.350 0.002 0.000 0.271 137 E C -0.957 175.543 176.600 -0.167 0.000 0.919 137 E CA -0.742 55.584 56.400 -0.125 0.000 0.781 137 E CB 0.901 30.526 29.700 -0.126 0.000 1.140 137 E HN 0.379 nan 8.360 nan 0.000 0.402 138 L N 4.116 125.145 121.223 -0.324 0.000 2.365 138 L HA 0.506 4.847 4.340 0.002 0.000 0.273 138 L C -1.275 175.328 176.870 -0.445 0.000 1.000 138 L CA -0.990 53.705 54.840 -0.242 0.000 0.819 138 L CB 1.185 43.156 42.059 -0.145 0.000 1.284 138 L HN 0.608 nan 8.230 nan 0.000 0.418 139 Y N 1.331 121.634 120.300 0.005 0.000 2.425 139 Y HA 0.517 5.068 4.550 0.002 0.000 0.344 139 Y C -0.146 175.734 175.900 -0.033 0.000 0.969 139 Y CA -0.693 57.400 58.100 -0.012 0.000 1.052 139 Y CB 2.147 40.619 38.460 0.020 0.000 1.215 139 Y HN 0.434 nan 8.280 nan 0.000 0.451 140 R N 3.389 123.945 120.500 0.094 0.000 2.310 140 R HA 0.653 4.994 4.340 0.002 0.000 0.324 140 R C -1.851 174.452 176.300 0.004 0.000 0.955 140 R CA -0.690 55.417 56.100 0.011 0.000 0.830 140 R CB 0.507 30.784 30.300 -0.039 0.000 1.154 140 R HN 0.658 nan 8.270 nan 0.000 0.458 141 I N 3.773 124.331 120.570 -0.022 0.000 2.362 141 I HA 0.231 4.402 4.170 0.002 0.000 0.289 141 I C 0.706 176.786 176.117 -0.062 0.000 0.994 141 I CA -0.354 60.924 61.300 -0.035 0.000 1.158 141 I CB 1.840 39.835 38.000 -0.008 0.000 1.315 141 I HN 0.591 nan 8.210 nan 0.000 0.451 142 T N 1.685 116.174 114.554 -0.109 0.000 2.862 142 T HA 0.295 4.646 4.350 0.002 0.000 0.276 142 T C 1.256 175.857 174.700 -0.166 0.000 0.974 142 T CA -0.317 61.690 62.100 -0.155 0.000 0.966 142 T CB 0.590 69.266 68.868 -0.320 0.000 1.072 142 T HN 0.595 nan 8.240 nan 0.000 0.538 143 Y N 0.471 120.737 120.300 -0.058 0.000 2.256 143 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 143 Y C 1.889 177.692 175.900 -0.162 0.000 1.155 143 Y CA 1.487 59.574 58.100 -0.022 0.000 1.203 143 Y CB -0.869 37.620 38.460 0.048 0.000 0.980 143 Y HN 0.690 nan 8.280 nan 0.000 0.530 144 D N -0.436 119.385 120.400 -0.965 0.000 2.340 144 D HA 0.117 4.758 4.640 0.002 0.000 0.220 144 D C 1.730 177.693 176.300 -0.562 0.000 1.039 144 D CA 0.841 54.136 54.000 -1.174 0.000 0.866 144 D CB 0.116 40.002 40.800 -1.524 0.000 0.913 144 D HN 0.616 nan 8.370 nan 0.000 0.523 145 G N 0.122 108.714 108.800 -0.347 0.000 2.213 145 G HA2 -0.256 3.706 3.960 0.002 0.000 0.226 145 G HA3 -0.256 3.706 3.960 0.002 0.000 0.226 145 G C 0.368 175.165 174.900 -0.172 0.000 0.992 145 G CA 0.154 45.145 45.100 -0.182 0.000 0.632 145 G HN 0.399 nan 8.290 nan 0.000 0.511 146 S N 0.654 116.208 115.700 -0.242 0.000 2.563 146 S HA 0.515 4.987 4.470 0.002 0.000 0.284 146 S C 0.110 174.636 174.600 -0.124 0.000 1.331 146 S CA 0.465 58.557 58.200 -0.180 0.000 1.047 146 S CB 1.281 64.352 63.200 -0.216 0.000 0.859 146 S HN 0.693 nan 8.310 nan 0.000 0.514 147 I N 1.778 122.302 120.570 -0.077 0.000 2.569 147 I HA 0.661 4.832 4.170 0.002 0.000 0.290 147 I C -0.912 175.201 176.117 -0.006 0.000 1.088 147 I CA -0.517 60.766 61.300 -0.028 0.000 1.047 147 I CB 1.268 39.260 38.000 -0.012 0.000 1.237 147 I HN 0.718 nan 8.210 nan 0.000 0.421 148 A N 6.173 129.000 122.820 0.012 0.000 2.498 148 A HA 0.722 5.043 4.320 0.002 0.000 0.298 148 A C -1.554 176.036 177.584 0.011 0.000 1.075 148 A CA -0.635 51.402 52.037 -0.001 0.000 0.714 148 A CB 1.580 20.548 19.000 -0.054 0.000 1.299 148 A HN 0.668 nan 8.150 nan 0.000 0.407 149 D N 1.577 121.948 120.400 -0.049 0.000 2.425 149 D HA 0.466 5.107 4.640 0.002 0.000 0.240 149 D C -0.713 175.436 176.300 -0.252 0.000 1.080 149 D CA -0.293 53.586 54.000 -0.203 0.000 0.836 149 D CB 1.422 41.996 40.800 -0.377 0.000 1.125 149 D HN 0.276 nan 8.370 nan 0.000 0.525 150 E N 2.469 122.502 120.200 -0.278 0.000 2.313 150 E HA 0.225 4.576 4.350 0.002 0.000 0.276 150 E C -1.463 174.941 176.600 -0.328 0.000 1.031 150 E CA -1.694 54.511 56.400 -0.325 0.000 0.857 150 E CB 1.550 31.017 29.700 -0.388 0.000 1.040 150 E HN 0.304 nan 8.360 nan 0.000 0.408 151 P HA 0.015 nan 4.420 nan 0.000 0.240 151 P C 0.065 177.227 177.300 -0.229 0.000 1.190 151 P CA 1.150 64.045 63.100 -0.341 0.000 0.781 151 P CB 0.446 31.871 31.700 -0.458 0.000 0.931 152 H N -1.583 117.330 119.070 -0.263 0.000 2.326 152 H HA 0.294 4.851 4.556 0.002 0.000 0.272 152 H C 0.174 175.374 175.328 -0.213 0.000 0.949 152 H CA -0.103 55.760 56.048 -0.309 0.000 1.175 152 H CB 0.559 29.991 29.762 -0.550 0.000 1.462 152 H HN 0.047 nan 8.280 nan 0.000 0.514 153 F N -0.628 119.192 119.950 -0.217 0.000 2.703 153 F HA 0.602 5.131 4.527 0.002 0.000 0.308 153 F C -2.122 173.608 175.800 -0.117 0.000 1.126 153 F CA -1.354 56.547 58.000 -0.165 0.000 0.959 153 F CB 1.118 39.999 39.000 -0.198 0.000 1.297 153 F HN -0.312 nan 8.300 nan 0.000 0.441 154 V N 2.603 122.542 119.914 0.042 0.000 2.656 154 V HA 0.780 4.902 4.120 0.002 0.000 0.307 154 V C -0.848 175.299 176.094 0.089 0.000 1.051 154 V CA -0.843 61.445 62.300 -0.021 0.000 0.893 154 V CB 1.731 33.526 31.823 -0.048 0.000 0.999 154 V HN 0.837 nan 8.190 nan 0.000 0.426 155 V N 5.641 125.599 119.914 0.074 0.000 2.680 155 V HA 0.777 4.898 4.120 0.002 0.000 0.309 155 V C -0.257 175.857 176.094 0.032 0.000 1.052 155 V CA -0.491 61.857 62.300 0.080 0.000 0.908 155 V CB 1.811 33.705 31.823 0.119 0.000 1.001 155 V HN 0.992 nan 8.190 nan 0.000 0.431 156 M N 1.906 121.520 119.600 0.023 0.000 2.562 156 M HA 0.798 5.279 4.480 0.002 0.000 0.281 156 M C -0.315 175.989 176.300 0.006 0.000 1.195 156 M CA -0.248 55.056 55.300 0.007 0.000 0.888 156 M CB 2.123 34.711 32.600 -0.021 0.000 1.731 156 M HN 1.412 nan 8.290 nan 0.000 0.493 157 G N 0.618 109.427 108.800 0.015 0.000 2.999 157 G HA2 0.434 4.395 3.960 0.002 0.000 0.686 157 G HA3 0.434 4.395 3.960 0.002 0.000 0.686 157 G C 0.198 175.115 174.900 0.028 0.000 1.057 157 G CA 0.084 45.197 45.100 0.021 0.000 0.784 157 G HN 2.749 nan 8.290 nan 0.000 0.575 158 G N 0.720 109.539 108.800 0.031 0.000 2.569 158 G HA2 0.193 4.154 3.960 0.002 0.000 0.259 158 G HA3 0.193 4.154 3.960 0.002 0.000 0.259 158 G C 0.338 175.255 174.900 0.029 0.000 1.263 158 G CA 0.704 45.821 45.100 0.029 0.000 0.928 158 G HN 2.169 nan 8.290 nan 0.000 0.572 159 T N 1.064 115.634 114.554 0.027 0.000 2.728 159 T HA 0.506 4.857 4.350 0.002 0.000 0.296 159 T C 1.752 176.470 174.700 0.030 0.000 0.940 159 T CA 0.744 62.860 62.100 0.027 0.000 1.013 159 T CB 1.153 70.035 68.868 0.023 0.000 0.912 159 T HN 1.175 nan 8.240 nan 0.000 0.484 160 T N 1.128 115.702 114.554 0.034 0.000 2.894 160 T HA -0.035 4.316 4.350 0.002 0.000 0.258 160 T C 1.636 176.362 174.700 0.044 0.000 1.043 160 T CA 0.327 62.452 62.100 0.041 0.000 1.141 160 T CB -0.226 68.669 68.868 0.044 0.000 0.873 160 T HN 0.411 nan 8.240 nan 0.000 0.449 161 E N 2.749 122.972 120.200 0.039 0.000 2.149 161 E HA -0.140 4.211 4.350 0.002 0.000 0.215 161 E C -0.240 176.381 176.600 0.035 0.000 1.055 161 E CA 2.345 58.768 56.400 0.038 0.000 0.870 161 E CB -1.618 28.099 29.700 0.029 0.000 0.764 161 E HN 0.526 nan 8.360 nan 0.000 0.463 162 P HA -0.061 nan 4.420 nan 0.000 0.217 162 P C 1.504 178.814 177.300 0.017 0.000 1.154 162 P CA 1.241 64.353 63.100 0.020 0.000 0.841 162 P CB -0.002 31.707 31.700 0.015 0.000 0.788 163 I N 0.223 120.806 120.570 0.022 0.000 2.226 163 I HA -0.204 3.967 4.170 0.002 0.000 0.245 163 I C 2.680 178.811 176.117 0.022 0.000 1.100 163 I CA 1.523 62.833 61.300 0.017 0.000 1.374 163 I CB -1.027 36.989 38.000 0.026 0.000 1.057 163 I HN -0.098 nan 8.210 nan 0.000 0.413 164 A N 0.836 123.695 122.820 0.066 0.000 1.877 164 A HA -0.270 4.051 4.320 0.002 0.000 0.216 164 A C 2.192 179.834 177.584 0.096 0.000 1.186 164 A CA 2.191 54.312 52.037 0.139 0.000 0.620 164 A CB -1.117 17.976 19.000 0.156 0.000 0.822 164 A HN 0.552 nan 8.150 nan 0.000 0.443 165 N N 0.002 118.737 118.700 0.058 0.000 2.069 165 N HA -0.164 4.577 4.740 0.002 0.000 0.191 165 N C 1.978 177.486 175.510 -0.003 0.000 1.031 165 N CA 1.285 54.358 53.050 0.038 0.000 0.852 165 N CB -0.237 38.268 38.487 0.030 0.000 1.018 165 N HN 0.385 nan 8.380 nan 0.000 0.423 166 A N 1.376 124.182 122.820 -0.023 0.000 1.917 166 A HA -0.154 4.167 4.320 0.002 0.000 0.219 166 A C 2.237 179.760 177.584 -0.103 0.000 1.182 166 A CA 1.164 53.172 52.037 -0.048 0.000 0.633 166 A CB -0.745 18.229 19.000 -0.043 0.000 0.819 166 A HN 0.370 nan 8.150 nan 0.000 0.448 167 L N -0.993 120.115 121.223 -0.191 0.000 2.109 167 L HA -0.130 4.211 4.340 0.002 0.000 0.207 167 L C 2.413 179.043 176.870 -0.400 0.000 1.086 167 L CA 1.209 55.788 54.840 -0.435 0.000 0.760 167 L CB -0.365 41.150 42.059 -0.907 0.000 0.910 167 L HN 0.333 nan 8.230 nan 0.000 0.437 168 K N 0.080 120.386 120.400 -0.155 0.000 2.293 168 K HA -0.240 4.081 4.320 0.002 0.000 0.204 168 K C 1.564 178.190 176.600 0.042 0.000 1.045 168 K CA 1.604 57.931 56.287 0.066 0.000 0.933 168 K CB -0.014 32.562 32.500 0.127 0.000 0.736 168 K HN 0.509 nan 8.250 nan 0.000 0.463 169 E N -0.676 119.518 120.200 -0.011 0.000 2.279 169 E HA -0.040 4.311 4.350 0.002 0.000 0.199 169 E C 1.829 178.417 176.600 -0.020 0.000 0.893 169 E CA 0.580 56.979 56.400 -0.001 0.000 0.978 169 E CB 0.167 29.863 29.700 -0.006 0.000 0.964 169 E HN 0.175 nan 8.360 nan 0.000 0.486 170 S N 0.579 116.246 115.700 -0.054 0.000 2.500 170 S HA -0.155 4.316 4.470 0.002 0.000 0.239 170 S C 0.666 175.225 174.600 -0.069 0.000 0.989 170 S CA 0.060 58.221 58.200 -0.065 0.000 0.951 170 S CB -0.509 62.645 63.200 -0.076 0.000 0.759 170 S HN 0.285 nan 8.310 nan 0.000 0.523 171 Y N 3.374 123.552 120.300 -0.205 0.000 2.754 171 Y HA 0.380 4.931 4.550 0.003 0.000 0.349 171 Y C 0.381 176.199 175.900 -0.136 0.000 1.179 171 Y CA -0.979 56.996 58.100 -0.208 0.000 1.538 171 Y CB -0.526 37.780 38.460 -0.257 0.000 1.200 171 Y HN 0.309 nan 8.280 nan 0.000 0.522 172 A N 7.030 129.504 122.820 -0.577 0.000 2.343 172 A HA 0.170 4.491 4.320 0.002 0.000 0.305 172 A C 1.478 178.540 177.584 -0.870 0.000 1.308 172 A CA -0.413 51.305 52.037 -0.533 0.000 0.949 172 A CB -0.014 18.816 19.000 -0.283 0.000 1.148 172 A HN 0.922 nan 8.150 nan 0.000 0.545 173 E N 2.360 122.081 120.200 -0.800 0.000 2.086 173 E HA -0.249 4.102 4.350 0.002 0.000 0.205 173 E C 0.301 176.694 176.600 -0.346 0.000 1.027 173 E CA 1.835 57.851 56.400 -0.640 0.000 0.830 173 E CB 0.131 29.685 29.700 -0.243 0.000 0.751 173 E HN 0.775 nan 8.360 nan 0.000 0.456 174 N N -0.323 118.244 118.700 -0.222 0.000 2.761 174 N HA 0.239 4.980 4.740 0.002 0.000 0.317 174 N C -1.089 174.378 175.510 -0.072 0.000 1.546 174 N CA 0.224 53.211 53.050 -0.105 0.000 1.015 174 N CB 0.611 39.061 38.487 -0.063 0.000 1.343 174 N HN 0.184 nan 8.380 nan 0.000 0.504 175 A N -0.056 122.712 122.820 -0.087 0.000 2.448 175 A HA 0.342 4.663 4.320 0.002 0.000 0.239 175 A C 0.699 178.334 177.584 0.085 0.000 1.080 175 A CA -0.217 51.798 52.037 -0.036 0.000 0.779 175 A CB 0.174 19.132 19.000 -0.071 0.000 1.026 175 A HN 0.427 nan 8.150 nan 0.000 0.499 176 S N -0.099 115.627 115.700 0.044 0.000 2.632 176 S HA 0.291 4.763 4.470 0.002 0.000 0.271 176 S C 1.221 175.810 174.600 -0.019 0.000 1.260 176 S CA -0.277 57.969 58.200 0.077 0.000 1.010 176 S CB 0.485 63.697 63.200 0.020 0.000 0.965 176 S HN 1.054 nan 8.310 nan 0.000 0.534 177 L N 3.962 125.135 121.223 -0.083 0.000 1.978 177 L HA -0.088 4.253 4.340 0.002 0.000 0.218 177 L C 2.783 179.488 176.870 -0.274 0.000 1.075 177 L CA 2.968 57.545 54.840 -0.439 0.000 0.767 177 L CB -1.609 40.296 42.059 -0.256 0.000 0.890 177 L HN 0.992 nan 8.230 nan 0.000 0.434 178 T N -1.891 112.580 114.554 -0.139 0.000 2.788 178 T HA -0.195 4.156 4.350 0.002 0.000 0.268 178 T C 1.498 176.143 174.700 -0.092 0.000 1.044 178 T CA 1.918 63.958 62.100 -0.099 0.000 1.139 178 T CB -0.405 68.428 68.868 -0.059 0.000 0.867 178 T HN 0.536 nan 8.240 nan 0.000 0.454 179 D N 0.736 121.085 120.400 -0.085 0.000 2.097 179 D HA 0.113 4.754 4.640 0.002 0.000 0.197 179 D C 2.437 178.683 176.300 -0.091 0.000 0.984 179 D CA 1.309 55.264 54.000 -0.075 0.000 0.826 179 D CB -0.404 40.359 40.800 -0.061 0.000 0.973 179 D HN 0.508 nan 8.370 nan 0.000 0.460 180 A N 0.350 123.100 122.820 -0.117 0.000 1.898 180 A HA -0.099 4.222 4.320 0.002 0.000 0.216 180 A C 2.030 179.548 177.584 -0.110 0.000 1.181 180 A CA 0.894 52.864 52.037 -0.112 0.000 0.620 180 A CB -0.773 18.148 19.000 -0.130 0.000 0.819 180 A HN 0.246 nan 8.150 nan 0.000 0.442 181 L N 0.013 121.151 121.223 -0.142 0.000 1.989 181 L HA -0.186 4.156 4.340 0.002 0.000 0.211 181 L C 2.391 179.220 176.870 -0.068 0.000 1.071 181 L CA 2.713 57.492 54.840 -0.102 0.000 0.749 181 L CB -0.818 41.176 42.059 -0.108 0.000 0.890 181 L HN 0.438 nan 8.230 nan 0.000 0.431 182 R N -0.194 120.266 120.500 -0.067 0.000 2.115 182 R HA -0.224 4.117 4.340 0.002 0.000 0.239 182 R C 2.173 178.443 176.300 -0.051 0.000 1.133 182 R CA 2.512 58.580 56.100 -0.053 0.000 0.935 182 R CB -0.694 29.575 30.300 -0.053 0.000 0.853 182 R HN 0.460 nan 8.270 nan 0.000 0.433 183 I N 0.642 121.176 120.570 -0.060 0.000 2.151 183 I HA -0.276 3.895 4.170 0.002 0.000 0.243 183 I C 2.388 178.472 176.117 -0.055 0.000 1.080 183 I CA 1.825 63.088 61.300 -0.061 0.000 1.339 183 I CB -1.763 36.195 38.000 -0.070 0.000 1.039 183 I HN 0.409 nan 8.210 nan 0.000 0.409 184 A N 0.859 123.651 122.820 -0.048 0.000 1.841 184 A HA -0.168 4.153 4.320 0.002 0.000 0.216 184 A C 2.520 180.089 177.584 -0.026 0.000 1.199 184 A CA 2.432 54.448 52.037 -0.035 0.000 0.621 184 A CB -1.171 17.814 19.000 -0.024 0.000 0.835 184 A HN 0.237 nan 8.150 nan 0.000 0.445 185 V N 0.094 119.994 119.914 -0.023 0.000 2.324 185 V HA -0.299 3.823 4.120 0.002 0.000 0.250 185 V C 3.028 179.113 176.094 -0.016 0.000 1.060 185 V CA 2.209 64.501 62.300 -0.015 0.000 1.042 185 V CB -1.541 30.273 31.823 -0.015 0.000 0.650 185 V HN 0.649 nan 8.190 nan 0.000 0.450 186 A N 0.163 122.969 122.820 -0.024 0.000 1.877 186 A HA -0.096 4.225 4.320 0.002 0.000 0.216 186 A C 2.441 180.010 177.584 -0.025 0.000 1.186 186 A CA 2.127 54.150 52.037 -0.024 0.000 0.620 186 A CB -0.922 18.060 19.000 -0.030 0.000 0.822 186 A HN 0.614 nan 8.150 nan 0.000 0.443 187 A N -0.749 122.050 122.820 -0.036 0.000 2.024 187 A HA -0.044 4.277 4.320 0.002 0.000 0.220 187 A C 2.189 179.760 177.584 -0.022 0.000 1.164 187 A CA 1.510 53.522 52.037 -0.041 0.000 0.643 187 A CB -0.500 18.457 19.000 -0.072 0.000 0.806 187 A HN 0.545 nan 8.150 nan 0.000 0.451 188 L N -1.119 120.097 121.223 -0.013 0.000 2.068 188 L HA -0.076 4.265 4.340 0.002 0.000 0.204 188 L C 2.675 179.546 176.870 0.003 0.000 1.076 188 L CA 0.910 55.751 54.840 0.001 0.000 0.753 188 L CB -0.263 41.800 42.059 0.007 0.000 0.910 188 L HN 0.320 nan 8.230 nan 0.000 0.439 189 R N -0.248 120.252 120.500 -0.001 0.000 2.211 189 R HA -0.188 4.153 4.340 0.002 0.000 0.240 189 R C 2.156 178.456 176.300 0.000 0.000 1.144 189 R CA 1.020 57.120 56.100 -0.000 0.000 0.992 189 R CB -0.468 29.830 30.300 -0.004 0.000 0.869 189 R HN 0.449 nan 8.270 nan 0.000 0.462 190 A N 0.823 123.642 122.820 -0.003 0.000 2.024 190 A HA -0.067 4.254 4.320 0.002 0.000 0.220 190 A C 1.457 179.044 177.584 0.005 0.000 1.164 190 A CA 1.509 53.545 52.037 -0.001 0.000 0.643 190 A CB -0.215 18.781 19.000 -0.006 0.000 0.806 190 A HN 0.365 nan 8.150 nan 0.000 0.451 191 G N -0.661 108.144 108.800 0.008 0.000 3.428 191 G HA2 0.495 4.456 3.960 0.002 0.000 0.344 191 G HA3 0.495 4.456 3.960 0.002 0.000 0.344 191 G C -0.432 174.476 174.900 0.013 0.000 1.256 191 G CA 0.622 45.729 45.100 0.013 0.000 1.209 191 G HN 0.462 nan 8.290 nan 0.000 0.470 204 G N 1.029 109.832 108.800 0.005 0.000 2.314 204 G HA2 -0.091 3.870 3.960 0.002 0.000 0.292 204 G HA3 -0.091 3.870 3.960 0.002 0.000 0.292 204 G C -0.094 174.807 174.900 0.002 0.000 1.059 204 G CA 0.265 45.368 45.100 0.004 0.000 0.982 204 G HN 0.688 nan 8.290 nan 0.000 0.505 205 V N -0.270 119.647 119.914 0.004 0.000 3.262 205 V HA 0.675 4.797 4.120 0.002 0.000 0.313 205 V C 1.831 177.928 176.094 0.004 0.000 1.070 205 V CA 0.127 62.428 62.300 0.003 0.000 1.049 205 V CB 1.424 33.249 31.823 0.003 0.000 1.157 205 V HN 1.061 nan 8.190 nan 0.000 0.454 206 A N 0.742 123.564 122.820 0.002 0.000 2.247 206 A HA 0.031 4.352 4.320 0.002 0.000 0.205 206 A C 1.330 178.918 177.584 0.007 0.000 1.261 206 A CA 1.076 53.115 52.037 0.003 0.000 0.853 206 A CB -0.525 18.475 19.000 -0.000 0.000 0.793 206 A HN 0.627 nan 8.150 nan 0.000 0.487 207 S N 0.123 115.829 115.700 0.009 0.000 2.912 207 S HA 0.546 5.018 4.470 0.002 0.000 0.184 207 S C -0.471 174.141 174.600 0.019 0.000 1.390 207 S CA -0.541 57.667 58.200 0.013 0.000 1.088 207 S CB -1.199 62.007 63.200 0.010 0.000 1.284 207 S HN 0.612 nan 8.310 nan 0.000 0.502 208 L N -0.588 120.650 121.223 0.024 0.000 0.000 208 L HA 0.701 5.042 4.340 0.002 0.000 0.000 208 L C -0.808 176.088 176.870 0.044 0.000 0.000 208 L CA -0.962 53.899 54.840 0.035 0.000 0.000 208 L CB 0.869 42.948 42.059 0.033 0.000 0.000 208 L HN 0.152 nan 8.230 nan 0.000 0.000 209 E N 0.124 120.361 120.200 0.061 0.000 2.151 209 E HA 0.755 5.106 4.350 0.002 0.000 0.275 209 E C -1.784 174.868 176.600 0.088 0.000 0.936 209 E CA -0.694 55.753 56.400 0.077 0.000 0.777 209 E CB 1.831 31.591 29.700 0.101 0.000 1.108 209 E HN 0.550 nan 8.360 nan 0.000 0.401 210 V N 2.776 122.737 119.914 0.078 0.000 2.686 210 V HA 0.816 4.937 4.120 0.002 0.000 0.306 210 V C -0.727 175.410 176.094 0.073 0.000 1.065 210 V CA -0.520 61.830 62.300 0.084 0.000 0.894 210 V CB 1.508 33.355 31.823 0.040 0.000 1.004 210 V HN 0.819 nan 8.190 nan 0.000 0.424 211 A N 3.779 126.681 122.820 0.137 0.000 2.609 211 A HA 1.009 5.330 4.320 0.002 0.000 0.291 211 A C -1.101 176.624 177.584 0.235 0.000 1.096 211 A CA -0.384 51.692 52.037 0.065 0.000 0.684 211 A CB 2.268 21.250 19.000 -0.029 0.000 1.282 211 A HN 1.756 nan 8.150 nan 0.000 0.412 212 V N -1.790 118.212 119.914 0.147 0.000 3.078 212 V HA 0.819 4.940 4.120 0.002 0.000 0.311 212 V C -1.286 175.042 176.094 0.390 0.000 1.138 212 V CA -0.923 61.560 62.300 0.304 0.000 1.007 212 V CB 1.705 33.659 31.823 0.217 0.000 1.045 212 V HN 0.717 nan 8.190 nan 0.000 0.432 213 L N 2.598 124.083 121.223 0.436 0.000 2.352 213 L HA 0.464 4.805 4.340 0.002 0.000 0.272 213 L C 0.042 177.060 176.870 0.246 0.000 1.109 213 L CA 0.321 55.392 54.840 0.386 0.000 0.952 213 L CB -0.052 42.238 42.059 0.385 0.000 1.314 213 L HN 0.855 nan 8.230 nan 0.000 0.427 214 D N 2.241 122.766 120.400 0.208 0.000 2.398 214 D HA 0.180 4.821 4.640 0.002 0.000 0.250 214 D C 1.364 177.733 176.300 0.116 0.000 1.287 214 D CA 0.330 54.420 54.000 0.151 0.000 0.992 214 D CB 1.057 41.931 40.800 0.124 0.000 1.071 214 D HN 0.551 nan 8.370 nan 0.000 0.514 215 A N 4.205 127.076 122.820 0.085 0.000 1.997 215 A HA -0.314 4.007 4.320 0.002 0.000 0.221 215 A C 2.056 179.727 177.584 0.146 0.000 1.172 215 A CA 1.759 53.855 52.037 0.098 0.000 0.645 215 A CB -0.593 18.433 19.000 0.043 0.000 0.813 215 A HN 0.631 nan 8.150 nan 0.000 0.454 216 N N -0.406 118.369 118.700 0.126 0.000 2.223 216 N HA -0.104 4.638 4.740 0.002 0.000 0.185 216 N C 0.726 176.319 175.510 0.139 0.000 1.016 216 N CA 0.395 53.550 53.050 0.175 0.000 0.863 216 N CB -0.203 38.357 38.487 0.121 0.000 0.983 216 N HN 0.312 nan 8.380 nan 0.000 0.429 217 R N 0.924 121.450 120.500 0.043 0.000 2.585 217 R HA -0.011 4.330 4.340 0.002 0.000 0.275 217 R C -1.595 174.548 176.300 -0.262 0.000 1.018 217 R CA -0.909 55.142 56.100 -0.082 0.000 1.072 217 R CB 0.009 30.298 30.300 -0.018 0.000 0.953 217 R HN 0.257 nan 8.270 nan 0.000 0.419 218 P HA -0.158 nan 4.420 nan 0.000 0.205 218 P C 1.049 178.180 177.300 -0.282 0.000 1.181 218 P CA 1.315 63.985 63.100 -0.718 0.000 0.933 218 P CB 0.173 31.584 31.700 -0.481 0.000 0.775 219 R N -1.340 119.059 120.500 -0.168 0.000 1.921 219 R HA 0.190 4.532 4.340 0.002 0.000 0.190 219 R C 0.765 177.018 176.300 -0.080 0.000 1.595 219 R CA -0.029 56.008 56.100 -0.104 0.000 1.236 219 R CB 0.054 30.298 30.300 -0.094 0.000 1.010 219 R HN -0.128 nan 8.270 nan 0.000 0.482 220 R N 1.409 121.870 120.500 -0.064 0.000 2.357 220 R HA 0.100 4.441 4.340 0.002 0.000 0.330 220 R C -0.277 176.052 176.300 0.048 0.000 1.102 220 R CA 0.152 56.241 56.100 -0.018 0.000 0.974 220 R CB 1.065 31.361 30.300 -0.007 0.000 1.002 220 R HN 0.413 nan 8.270 nan 0.000 0.463 221 A N 4.323 127.195 122.820 0.088 0.000 2.346 221 A HA 0.035 4.356 4.320 0.002 0.000 0.242 221 A C -0.249 177.497 177.584 0.270 0.000 1.323 221 A CA 0.025 52.147 52.037 0.142 0.000 0.940 221 A CB -0.162 18.921 19.000 0.139 0.000 0.943 221 A HN 0.529 nan 8.150 nan 0.000 0.501 222 F N 0.114 120.102 119.950 0.064 0.000 2.508 222 F HA 0.705 5.234 4.527 0.002 0.000 0.325 222 F C 0.070 175.914 175.800 0.073 0.000 1.090 222 F CA -1.381 56.675 58.000 0.092 0.000 0.945 222 F CB 1.302 40.350 39.000 0.081 0.000 1.156 222 F HN 0.155 nan 8.300 nan 0.000 0.463 223 R N 5.488 125.675 120.500 -0.522 0.000 2.522 223 R HA 0.358 4.699 4.340 0.002 0.000 0.273 223 R C -1.428 174.531 176.300 -0.568 0.000 1.133 223 R CA -0.709 55.136 56.100 -0.425 0.000 0.969 223 R CB 1.478 31.690 30.300 -0.148 0.000 1.235 223 R HN 0.832 nan 8.270 nan 0.000 0.433 224 R N 3.554 123.765 120.500 -0.481 0.000 2.357 224 R HA 0.299 4.640 4.340 0.002 0.000 0.296 224 R C -0.089 176.126 176.300 -0.142 0.000 1.052 224 R CA -0.700 55.220 56.100 -0.299 0.000 0.988 224 R CB 0.724 30.914 30.300 -0.183 0.000 1.025 224 R HN 0.298 nan 8.270 nan 0.000 0.469 225 I N 2.088 122.609 120.570 -0.083 0.000 2.308 225 I HA -0.015 4.156 4.170 0.002 0.000 0.293 225 I C 1.214 177.315 176.117 -0.027 0.000 1.078 225 I CA 0.562 61.835 61.300 -0.046 0.000 1.292 225 I CB 1.120 39.101 38.000 -0.032 0.000 1.423 225 I HN 0.602 nan 8.210 nan 0.000 0.493 226 T N 3.874 118.412 114.554 -0.027 0.000 2.619 226 T HA 0.144 4.495 4.350 0.002 0.000 0.330 226 T C 1.510 176.205 174.700 -0.009 0.000 1.037 226 T CA 0.480 62.571 62.100 -0.015 0.000 1.005 226 T CB 0.540 69.399 68.868 -0.015 0.000 1.084 226 T HN 0.751 nan 8.240 nan 0.000 0.521 227 G N 0.098 108.895 108.800 -0.005 0.000 2.395 227 G HA2 -0.113 3.848 3.960 0.002 0.000 0.214 227 G HA3 -0.113 3.848 3.960 0.002 0.000 0.214 227 G C 1.950 176.847 174.900 -0.005 0.000 1.177 227 G CA 1.005 46.104 45.100 -0.003 0.000 0.794 227 G HN 0.802 nan 8.290 nan 0.000 0.532 228 S N 1.425 117.121 115.700 -0.006 0.000 2.345 228 S HA 0.181 4.653 4.470 0.002 0.000 0.219 228 S C 2.636 177.231 174.600 -0.009 0.000 1.031 228 S CA 1.414 59.610 58.200 -0.007 0.000 0.984 228 S CB -0.654 62.543 63.200 -0.006 0.000 0.874 228 S HN 0.523 nan 8.310 nan 0.000 0.451 229 A N 1.833 124.646 122.820 -0.011 0.000 2.019 229 A HA 0.156 4.477 4.320 0.002 0.000 0.219 229 A C 2.222 179.796 177.584 -0.017 0.000 1.164 229 A CA 1.213 53.242 52.037 -0.014 0.000 0.644 229 A CB -0.881 18.109 19.000 -0.016 0.000 0.805 229 A HN 0.570 nan 8.150 nan 0.000 0.449 230 L N -0.815 120.398 121.223 -0.017 0.000 2.013 230 L HA -0.278 4.063 4.340 0.002 0.000 0.212 230 L C 2.651 179.511 176.870 -0.018 0.000 1.073 230 L CA 1.962 56.791 54.840 -0.018 0.000 0.753 230 L CB -0.377 41.675 42.059 -0.012 0.000 0.890 230 L HN 0.357 nan 8.230 nan 0.000 0.432 231 Q N -0.041 119.751 119.800 -0.014 0.000 2.133 231 Q HA -0.280 4.061 4.340 0.002 0.000 0.208 231 Q C 2.291 178.281 176.000 -0.016 0.000 0.991 231 Q CA 1.945 57.740 55.803 -0.013 0.000 0.867 231 Q CB -0.600 28.132 28.738 -0.010 0.000 0.911 231 Q HN 0.745 nan 8.270 nan 0.000 0.417 232 A N -0.035 122.775 122.820 -0.016 0.000 2.032 232 A HA -0.168 4.153 4.320 0.002 0.000 0.221 232 A C 1.807 179.378 177.584 -0.022 0.000 1.165 232 A CA 1.448 53.475 52.037 -0.017 0.000 0.645 232 A CB -0.204 18.786 19.000 -0.015 0.000 0.807 232 A HN 0.305 nan 8.150 nan 0.000 0.453 233 L N -1.966 119.241 121.223 -0.028 0.000 2.672 233 L HA 0.338 4.680 4.340 0.002 0.000 0.236 233 L C 0.541 177.388 176.870 -0.038 0.000 1.092 233 L CA -0.096 54.722 54.840 -0.038 0.000 0.887 233 L CB -0.375 41.653 42.059 -0.051 0.000 1.168 233 L HN 0.299 nan 8.230 nan 0.000 0.502 234 L N 0.373 121.578 121.223 -0.030 0.000 2.483 234 L HA 0.126 4.467 4.340 0.002 0.000 0.276 234 L C 0.202 177.057 176.870 -0.025 0.000 1.213 234 L CA 0.333 55.157 54.840 -0.027 0.000 0.843 234 L CB 0.803 42.850 42.059 -0.019 0.000 1.107 234 L HN -0.131 nan 8.230 nan 0.000 0.487 235 V N 4.785 124.684 119.914 -0.025 0.000 2.498 235 V HA 0.203 4.324 4.120 0.002 0.000 0.279 235 V C -0.063 176.021 176.094 -0.018 0.000 1.048 235 V CA -0.567 61.718 62.300 -0.024 0.000 0.967 235 V CB 1.198 33.005 31.823 -0.027 0.000 0.988 235 V HN 0.952 nan 8.190 nan 0.000 0.473 236 D N 4.260 124.650 120.400 -0.017 0.000 2.382 236 D HA 0.356 4.997 4.640 0.002 0.000 0.245 236 D C 0.130 176.422 176.300 -0.013 0.000 1.120 236 D CA 0.206 54.198 54.000 -0.014 0.000 0.890 236 D CB 0.956 41.748 40.800 -0.013 0.000 1.201 236 D HN 0.840 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481