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 1zrt_1_E DATA FIRST_RESID 11 DATA SEQUENCE RRDFLYHATA ATGVVVTGAA VWPLINQMNA SADVKAMASI FVDVSAVEVG DATA SEQUENCE TQLTVKWRGK PVFIRRRDEK DIELARSVPL GALRDTSAEN ANKPGAEATD DATA SEQUENCE ENRTLPAFDG TNTGEWLVML GVCTHLGcVP MGDKSGDFGG WFCPcHGSHY DATA SEQUENCE DSAGRIRKGP APRNLDIPVA AFVDETTIKL G 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.365 176.300 0.109 0.000 0.893 11 R CA 0.000 56.130 56.100 0.051 0.000 0.921 11 R CB 0.000 30.309 30.300 0.014 0.000 0.687 12 R N 2.220 122.757 120.500 0.060 0.000 2.112 12 R HA -0.139 4.200 4.340 -0.001 0.000 0.242 12 R C 0.951 177.295 176.300 0.073 0.000 1.137 12 R CA 2.201 58.343 56.100 0.070 0.000 0.944 12 R CB -1.095 29.230 30.300 0.041 0.000 0.857 12 R HN 0.383 nan 8.270 nan 0.000 0.435 13 D N 0.309 120.697 120.400 -0.021 0.000 2.116 13 D HA -0.177 4.462 4.640 -0.001 0.000 0.193 13 D C 1.863 178.031 176.300 -0.220 0.000 0.998 13 D CA 1.118 54.999 54.000 -0.198 0.000 0.836 13 D CB -0.372 40.244 40.800 -0.306 0.000 0.951 13 D HN 0.116 nan 8.370 nan 0.000 0.449 14 F N 1.744 121.580 119.950 -0.190 0.000 2.091 14 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 14 F C 2.345 178.175 175.800 0.050 0.000 1.103 14 F CA 1.209 59.166 58.000 -0.072 0.000 1.228 14 F CB -0.315 38.666 39.000 -0.031 0.000 0.984 14 F HN -0.115 nan 8.300 nan 0.000 0.477 15 L N -1.522 119.807 121.223 0.177 0.000 1.994 15 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 15 L C 2.363 179.291 176.870 0.097 0.000 1.071 15 L CA 1.814 56.723 54.840 0.114 0.000 0.745 15 L CB -1.350 40.788 42.059 0.131 0.000 0.892 15 L HN 0.186 nan 8.230 nan 0.000 0.431 16 Y N 0.744 121.055 120.300 0.018 0.000 2.040 16 Y HA -0.386 4.163 4.550 -0.000 0.000 0.275 16 Y C 2.925 178.877 175.900 0.087 0.000 1.171 16 Y CA 2.137 60.270 58.100 0.054 0.000 1.123 16 Y CB -0.260 38.249 38.460 0.081 0.000 0.963 16 Y HN 0.174 nan 8.280 nan 0.000 0.493 17 H N -0.440 118.740 119.070 0.183 0.000 2.394 17 H HA -0.200 4.356 4.556 -0.001 0.000 0.297 17 H C 2.192 177.436 175.328 -0.140 0.000 1.113 17 H CA 1.128 57.179 56.048 0.004 0.000 1.277 17 H CB -0.904 28.784 29.762 -0.122 0.000 1.370 17 H HN 0.528 nan 8.280 nan 0.000 0.506 18 A N 0.082 122.851 122.820 -0.084 0.000 1.845 18 A HA -0.208 4.112 4.320 -0.001 0.000 0.215 18 A C 2.677 180.212 177.584 -0.081 0.000 1.195 18 A CA 2.665 54.613 52.037 -0.149 0.000 0.616 18 A CB -1.238 17.681 19.000 -0.135 0.000 0.832 18 A HN 0.613 nan 8.150 nan 0.000 0.443 19 T N -1.361 113.151 114.554 -0.071 0.000 2.635 19 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 19 T C 1.971 176.616 174.700 -0.092 0.000 1.040 19 T CA 2.502 64.546 62.100 -0.093 0.000 1.156 19 T CB -0.979 67.798 68.868 -0.152 0.000 0.863 19 T HN 0.770 nan 8.240 nan 0.000 0.430 20 A N 2.523 125.289 122.820 -0.090 0.000 1.859 20 A HA 0.123 4.442 4.320 -0.001 0.000 0.217 20 A C 2.965 180.511 177.584 -0.064 0.000 1.198 20 A CA 2.930 54.926 52.037 -0.069 0.000 0.629 20 A CB -1.677 17.304 19.000 -0.031 0.000 0.830 20 A HN 0.988 nan 8.150 nan 0.000 0.446 21 A N -0.517 122.260 122.820 -0.072 0.000 1.892 21 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 21 A C 2.507 180.061 177.584 -0.051 0.000 1.188 21 A CA 3.180 55.176 52.037 -0.068 0.000 0.631 21 A CB -1.685 17.263 19.000 -0.087 0.000 0.822 21 A HN 0.982 nan 8.150 nan 0.000 0.447 22 T N -2.375 112.149 114.554 -0.051 0.000 2.720 22 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 22 T C 1.947 176.628 174.700 -0.033 0.000 1.037 22 T CA 1.928 64.005 62.100 -0.037 0.000 1.144 22 T CB -1.234 67.612 68.868 -0.037 0.000 0.864 22 T HN 0.546 nan 8.240 nan 0.000 0.444 23 G N 1.402 110.177 108.800 -0.041 0.000 2.553 23 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 23 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 23 G C 1.684 176.570 174.900 -0.025 0.000 1.195 23 G CA 1.294 46.373 45.100 -0.035 0.000 0.779 23 G HN 0.473 nan 8.290 nan 0.000 0.577 24 V N 0.150 120.047 119.914 -0.028 0.000 2.250 24 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 24 V C 3.000 179.089 176.094 -0.009 0.000 1.065 24 V CA 1.950 64.238 62.300 -0.020 0.000 1.039 24 V CB -0.718 31.090 31.823 -0.026 0.000 0.647 24 V HN 0.250 nan 8.190 nan 0.000 0.446 25 V N 0.016 119.922 119.914 -0.013 0.000 2.220 25 V HA -0.304 3.816 4.120 -0.001 0.000 0.250 25 V C 2.399 178.495 176.094 0.004 0.000 1.056 25 V CA 2.643 64.940 62.300 -0.004 0.000 1.016 25 V CB -0.473 31.345 31.823 -0.010 0.000 0.639 25 V HN 0.514 nan 8.190 nan 0.000 0.446 26 V N -1.633 118.281 119.914 -0.001 0.000 2.250 26 V HA -0.352 3.768 4.120 -0.001 0.000 0.250 26 V C 2.317 178.419 176.094 0.014 0.000 1.060 26 V CA 2.772 65.075 62.300 0.006 0.000 1.030 26 V CB -1.862 29.960 31.823 -0.002 0.000 0.643 26 V HN 0.588 nan 8.190 nan 0.000 0.445 27 T N 0.890 115.448 114.554 0.008 0.000 2.570 27 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 27 T C 1.952 176.669 174.700 0.029 0.000 1.071 27 T CA 2.427 64.534 62.100 0.012 0.000 1.172 27 T CB -1.063 67.807 68.868 0.003 0.000 0.864 27 T HN 0.725 nan 8.240 nan 0.000 0.421 28 G N 0.884 109.704 108.800 0.034 0.000 2.469 28 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.220 28 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.220 28 G C 1.823 176.780 174.900 0.096 0.000 1.136 28 G CA 1.211 46.348 45.100 0.061 0.000 0.759 28 G HN 0.628 nan 8.290 nan 0.000 0.562 29 A N 1.065 123.927 122.820 0.071 0.000 1.917 29 A HA 0.128 4.448 4.320 -0.001 0.000 0.219 29 A C 2.806 180.457 177.584 0.111 0.000 1.182 29 A CA 2.694 54.782 52.037 0.084 0.000 0.633 29 A CB -0.785 18.243 19.000 0.046 0.000 0.819 29 A HN 0.873 nan 8.150 nan 0.000 0.448 30 A N -1.131 121.732 122.820 0.072 0.000 1.874 30 A HA 0.143 4.463 4.320 -0.001 0.000 0.214 30 A C 2.176 179.788 177.584 0.047 0.000 1.189 30 A CA 1.286 53.357 52.037 0.056 0.000 0.615 30 A CB -0.977 18.037 19.000 0.025 0.000 0.830 30 A HN 0.394 nan 8.150 nan 0.000 0.443 31 V N -0.360 119.581 119.914 0.044 0.000 2.313 31 V HA -0.329 3.790 4.120 -0.001 0.000 0.253 31 V C 2.237 178.333 176.094 0.003 0.000 1.070 31 V CA 2.281 64.591 62.300 0.017 0.000 1.057 31 V CB -0.828 31.015 31.823 0.034 0.000 0.653 31 V HN 0.839 nan 8.190 nan 0.000 0.450 32 W N 2.167 123.460 121.300 -0.011 0.000 2.329 32 W HA -0.141 4.519 4.660 -0.000 0.000 0.324 32 W C -0.282 176.231 176.519 -0.010 0.000 1.222 32 W CA 2.474 59.813 57.345 -0.011 0.000 1.270 32 W CB -1.949 27.504 29.460 -0.010 0.000 1.167 32 W HN 0.329 nan 8.180 nan 0.000 0.467 33 P HA -0.250 nan 4.420 nan 0.000 0.216 33 P C 2.140 179.258 177.300 -0.303 0.000 1.150 33 P CA 2.009 64.986 63.100 -0.205 0.000 0.843 33 P CB -0.513 31.205 31.700 0.029 0.000 0.787 34 L N -0.656 120.438 121.223 -0.216 0.000 1.989 34 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 34 L C 2.826 179.513 176.870 -0.305 0.000 1.071 34 L CA 1.680 56.403 54.840 -0.195 0.000 0.749 34 L CB -1.047 40.936 42.059 -0.127 0.000 0.890 34 L HN -0.116 nan 8.230 nan 0.000 0.431 35 I N -0.069 120.242 120.570 -0.432 0.000 2.423 35 I HA -0.295 3.874 4.170 -0.001 0.000 0.254 35 I C 2.166 177.880 176.117 -0.671 0.000 1.151 35 I CA 1.289 62.273 61.300 -0.526 0.000 1.421 35 I CB -0.458 37.174 38.000 -0.614 0.000 1.079 35 I HN 0.390 nan 8.210 nan 0.000 0.431 36 N N 0.924 119.110 118.700 -0.856 0.000 2.182 36 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 36 N C 1.813 177.166 175.510 -0.262 0.000 1.036 36 N CA 1.353 54.056 53.050 -0.579 0.000 0.850 36 N CB -0.158 38.068 38.487 -0.435 0.000 1.010 36 N HN 0.379 nan 8.380 nan 0.000 0.432 37 Q N 0.473 120.148 119.800 -0.207 0.000 2.129 37 Q HA -0.298 4.042 4.340 -0.001 0.000 0.218 37 Q C 1.350 177.289 176.000 -0.101 0.000 1.040 37 Q CA 2.453 58.186 55.803 -0.116 0.000 0.913 37 Q CB -1.045 27.631 28.738 -0.103 0.000 1.030 37 Q HN 0.424 nan 8.270 nan 0.000 0.419 38 M N 0.598 120.124 119.600 -0.124 0.000 2.818 38 M HA 0.036 4.515 4.480 -0.001 0.000 0.226 38 M C -0.042 176.206 176.300 -0.087 0.000 1.050 38 M CA 0.168 55.409 55.300 -0.098 0.000 1.059 38 M CB -0.564 31.972 32.600 -0.106 0.000 1.634 38 M HN 0.262 nan 8.290 nan 0.000 0.545 39 N N 0.348 118.999 118.700 -0.083 0.000 2.384 39 N HA 0.386 5.125 4.740 -0.001 0.000 0.301 39 N C -0.653 174.841 175.510 -0.027 0.000 1.133 39 N CA -0.062 52.957 53.050 -0.053 0.000 0.853 39 N CB 1.423 39.884 38.487 -0.043 0.000 1.241 39 N HN 0.138 nan 8.380 nan 0.000 0.502 40 A N 1.770 124.579 122.820 -0.018 0.000 1.829 40 A HA -0.139 4.180 4.320 -0.001 0.000 0.338 40 A C 0.954 178.531 177.584 -0.011 0.000 0.916 40 A CA 0.970 52.998 52.037 -0.015 0.000 1.518 40 A CB -1.349 17.647 19.000 -0.007 0.000 0.646 40 A HN 0.627 nan 8.150 nan 0.000 0.228 41 S N 2.158 117.848 115.700 -0.017 0.000 2.537 41 S HA 0.231 4.701 4.470 -0.001 0.000 0.280 41 S C 1.592 176.187 174.600 -0.008 0.000 1.335 41 S CA 0.423 58.615 58.200 -0.013 0.000 1.025 41 S CB 0.244 63.434 63.200 -0.016 0.000 0.836 41 S HN 1.927 nan 8.310 nan 0.000 0.523 42 A N 3.658 126.476 122.820 -0.004 0.000 1.848 42 A HA -0.136 4.184 4.320 -0.001 0.000 0.211 42 A C 1.968 179.550 177.584 -0.004 0.000 1.225 42 A CA 1.881 53.917 52.037 -0.001 0.000 0.637 42 A CB -1.601 17.400 19.000 0.001 0.000 0.867 42 A HN 1.080 nan 8.150 nan 0.000 0.463 43 D N 0.169 120.567 120.400 -0.004 0.000 2.370 43 D HA -0.258 4.381 4.640 -0.001 0.000 0.190 43 D C 1.720 178.015 176.300 -0.009 0.000 1.019 43 D CA 2.799 56.797 54.000 -0.004 0.000 0.869 43 D CB -1.399 39.399 40.800 -0.004 0.000 0.944 43 D HN 0.261 nan 8.370 nan 0.000 0.456 44 V N 1.821 121.727 119.914 -0.013 0.000 2.613 44 V HA -0.321 3.799 4.120 -0.001 0.000 0.259 44 V C 2.749 178.828 176.094 -0.026 0.000 1.099 44 V CA 2.251 64.538 62.300 -0.021 0.000 1.115 44 V CB -1.205 30.603 31.823 -0.025 0.000 0.686 44 V HN 0.344 nan 8.190 nan 0.000 0.481 45 K N 0.439 120.828 120.400 -0.019 0.000 2.059 45 K HA -0.308 4.012 4.320 -0.001 0.000 0.212 45 K C 1.921 178.507 176.600 -0.022 0.000 1.050 45 K CA 1.731 58.007 56.287 -0.019 0.000 0.927 45 K CB -0.473 32.022 32.500 -0.008 0.000 0.714 45 K HN 0.465 nan 8.250 nan 0.000 0.447 46 A N 0.717 123.528 122.820 -0.015 0.000 3.014 46 A HA -0.402 3.918 4.320 -0.001 0.000 0.292 46 A C 1.174 178.753 177.584 -0.007 0.000 2.512 46 A CA 3.303 55.335 52.037 -0.009 0.000 0.986 46 A CB -1.188 17.805 19.000 -0.011 0.000 0.692 46 A HN 0.712 nan 8.150 nan 0.000 0.385 47 M N -3.086 116.502 119.600 -0.020 0.000 2.705 47 M HA -0.166 4.313 4.480 -0.001 0.000 0.213 47 M C 0.430 176.762 176.300 0.054 0.000 0.480 47 M CA 0.227 55.519 55.300 -0.013 0.000 0.656 47 M CB -2.529 30.061 32.600 -0.017 0.000 2.443 47 M HN 1.754 nan 8.290 nan 0.000 0.703 48 A N 0.100 122.963 122.820 0.073 0.000 2.281 48 A HA 0.669 4.989 4.320 -0.001 0.000 0.271 48 A C 0.756 178.437 177.584 0.161 0.000 1.196 48 A CA 0.280 52.367 52.037 0.083 0.000 0.807 48 A CB 0.364 19.394 19.000 0.049 0.000 1.138 48 A HN 0.472 nan 8.150 nan 0.000 0.506 49 S N -1.774 113.939 115.700 0.022 0.000 2.704 49 S HA 0.754 5.224 4.470 -0.001 0.000 0.305 49 S C -0.856 173.546 174.600 -0.331 0.000 1.107 49 S CA -0.230 57.906 58.200 -0.108 0.000 0.993 49 S CB 1.317 64.396 63.200 -0.201 0.000 1.110 49 S HN 0.625 nan 8.310 nan 0.000 0.534 50 I N 0.531 120.749 120.570 -0.587 0.000 2.918 50 I HA 0.496 4.665 4.170 -0.001 0.000 0.301 50 I C -2.036 173.694 176.117 -0.644 0.000 1.312 50 I CA -0.758 60.156 61.300 -0.643 0.000 1.007 50 I CB 1.567 39.303 38.000 -0.439 0.000 1.281 50 I HN 0.633 nan 8.210 nan 0.000 0.440 51 F N 5.577 125.453 119.950 -0.123 0.000 2.426 51 F HA 0.634 5.161 4.527 -0.001 0.000 0.348 51 F C -0.231 175.523 175.800 -0.075 0.000 1.124 51 F CA -1.142 56.801 58.000 -0.096 0.000 1.008 51 F CB 1.604 40.566 39.000 -0.063 0.000 1.139 51 F HN -0.043 nan 8.300 nan 0.000 0.452 52 V N 2.320 122.303 119.914 0.116 0.000 2.435 52 V HA 0.125 4.245 4.120 -0.001 0.000 0.290 52 V C 0.012 176.150 176.094 0.072 0.000 1.030 52 V CA -0.689 61.654 62.300 0.071 0.000 0.881 52 V CB 1.640 33.490 31.823 0.045 0.000 0.983 52 V HN 0.607 nan 8.190 nan 0.000 0.445 53 D N 3.156 123.590 120.400 0.056 0.000 2.841 53 D HA 0.053 4.692 4.640 -0.001 0.000 0.244 53 D C 1.586 177.915 176.300 0.049 0.000 1.228 53 D CA 0.278 54.296 54.000 0.031 0.000 0.872 53 D CB 0.111 40.926 40.800 0.025 0.000 1.082 53 D HN 0.341 nan 8.370 nan 0.000 0.457 54 V N 0.619 120.580 119.914 0.079 0.000 2.319 54 V HA -0.441 3.678 4.120 -0.001 0.000 0.264 54 V C 2.300 178.459 176.094 0.110 0.000 1.107 54 V CA 2.197 64.598 62.300 0.169 0.000 1.101 54 V CB -0.663 31.161 31.823 0.002 0.000 0.704 54 V HN 0.634 nan 8.190 nan 0.000 0.454 55 S N -0.787 114.910 115.700 -0.005 0.000 2.435 55 S HA -0.396 4.073 4.470 -0.001 0.000 0.322 55 S C 0.610 175.211 174.600 0.001 0.000 1.387 55 S CA 1.661 59.841 58.200 -0.033 0.000 1.240 55 S CB -0.760 62.433 63.200 -0.013 0.000 1.266 55 S HN 2.592 nan 8.310 nan 0.000 0.730 56 A N -2.140 120.722 122.820 0.069 0.000 2.412 56 A HA 0.173 4.493 4.320 -0.001 0.000 0.677 56 A C -0.258 177.384 177.584 0.097 0.000 0.150 56 A CA 0.005 52.111 52.037 0.115 0.000 0.087 56 A CB -1.117 17.925 19.000 0.071 0.000 3.918 56 A HN 1.126 nan 8.150 nan 0.000 0.543 57 V N 3.131 123.119 119.914 0.123 0.000 2.908 57 V HA 0.363 4.483 4.120 -0.001 0.000 0.369 57 V C 0.666 176.787 176.094 0.044 0.000 1.259 57 V CA 0.773 63.114 62.300 0.068 0.000 1.406 57 V CB -1.113 30.746 31.823 0.059 0.000 1.475 57 V HN 1.046 nan 8.190 nan 0.000 0.587 58 E N -0.560 119.672 120.200 0.053 0.000 8.942 58 E HA -0.195 4.154 4.350 -0.001 0.000 0.467 58 E C -0.030 176.568 176.600 -0.002 0.000 1.273 58 E CA 0.257 56.675 56.400 0.031 0.000 2.210 58 E CB 0.043 29.752 29.700 0.014 0.000 1.018 58 E HN 0.270 nan 8.360 nan 0.000 0.368 59 V N 1.415 121.326 119.914 -0.005 0.000 2.752 59 V HA 0.024 4.144 4.120 -0.001 0.000 0.306 59 V C 1.603 177.652 176.094 -0.074 0.000 1.099 59 V CA 1.501 63.778 62.300 -0.038 0.000 1.240 59 V CB 0.383 32.195 31.823 -0.018 0.000 0.887 59 V HN 1.046 nan 8.190 nan 0.000 0.499 60 G N 4.003 112.731 108.800 -0.121 0.000 2.424 60 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.290 60 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.290 60 G C 0.440 175.283 174.900 -0.096 0.000 0.912 60 G CA 0.784 45.812 45.100 -0.120 0.000 1.142 60 G HN 0.899 nan 8.290 nan 0.000 0.501 61 T N -1.265 113.225 114.554 -0.107 0.000 2.507 61 T HA 0.611 4.960 4.350 -0.001 0.000 0.180 61 T C 0.302 174.963 174.700 -0.065 0.000 0.681 61 T CA 0.708 62.765 62.100 -0.072 0.000 1.959 61 T CB 0.538 69.373 68.868 -0.054 0.000 2.896 61 T HN 0.838 nan 8.240 nan 0.000 0.391 62 Q N 0.720 120.476 119.800 -0.073 0.000 3.442 62 Q HA 0.090 4.430 4.340 -0.001 0.000 0.146 62 Q C -2.479 173.442 176.000 -0.132 0.000 0.976 62 Q CA -0.225 55.520 55.803 -0.096 0.000 1.262 62 Q CB 0.066 28.760 28.738 -0.072 0.000 1.661 62 Q HN 0.557 nan 8.270 nan 0.000 0.602 63 L N 4.708 125.859 121.223 -0.121 0.000 2.333 63 L HA 0.764 5.104 4.340 -0.001 0.000 0.280 63 L C -0.751 176.023 176.870 -0.161 0.000 1.004 63 L CA 0.085 54.873 54.840 -0.087 0.000 0.820 63 L CB 1.646 43.720 42.059 0.025 0.000 1.247 63 L HN 0.794 nan 8.230 nan 0.000 0.416 64 T N 2.589 117.042 114.554 -0.168 0.000 2.771 64 T HA 0.742 5.091 4.350 -0.001 0.000 0.281 64 T C -0.273 174.425 174.700 -0.003 0.000 0.982 64 T CA -0.643 61.373 62.100 -0.139 0.000 0.978 64 T CB 1.713 70.499 68.868 -0.136 0.000 0.930 64 T HN 0.379 nan 8.240 nan 0.000 0.447 65 V N 2.553 122.499 119.914 0.052 0.000 2.789 65 V HA 0.514 4.633 4.120 -0.001 0.000 0.311 65 V C 0.013 176.186 176.094 0.133 0.000 1.073 65 V CA -1.396 60.951 62.300 0.079 0.000 0.921 65 V CB 2.174 34.035 31.823 0.064 0.000 1.009 65 V HN 1.045 nan 8.190 nan 0.000 0.426 66 K N 2.772 123.246 120.400 0.124 0.000 2.378 66 K HA 0.176 4.495 4.320 -0.001 0.000 0.288 66 K C -1.376 175.364 176.600 0.233 0.000 1.057 66 K CA -0.127 56.247 56.287 0.145 0.000 0.971 66 K CB 0.445 33.004 32.500 0.098 0.000 0.975 66 K HN 0.672 nan 8.250 nan 0.000 0.475 67 W N 5.739 127.045 121.300 0.010 0.000 2.715 67 W HA 0.333 4.993 4.660 -0.001 0.000 0.331 67 W C -0.872 175.643 176.519 -0.007 0.000 1.031 67 W CA -1.094 56.249 57.345 -0.004 0.000 1.237 67 W CB 0.760 30.217 29.460 -0.005 0.000 1.378 67 W HN 0.795 nan 8.180 nan 0.000 0.454 68 R N 4.741 125.105 120.500 -0.226 0.000 3.092 68 R HA -0.175 4.164 4.340 -0.001 0.000 0.245 68 R C 1.344 177.507 176.300 -0.228 0.000 0.881 68 R CA 1.371 57.253 56.100 -0.363 0.000 0.614 68 R CB -1.357 28.473 30.300 -0.784 0.000 1.128 68 R HN 1.368 nan 8.270 nan 0.000 0.483 69 G N -0.353 108.392 108.800 -0.092 0.000 2.448 69 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.257 69 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.257 69 G C 0.202 175.076 174.900 -0.043 0.000 0.997 69 G CA 1.417 46.483 45.100 -0.056 0.000 0.635 69 G HN 0.431 nan 8.290 nan 0.000 0.556 70 K N 1.343 121.698 120.400 -0.074 0.000 2.138 70 K HA 0.579 4.898 4.320 -0.001 0.000 0.263 70 K C -2.609 174.024 176.600 0.056 0.000 0.965 70 K CA -2.116 54.152 56.287 -0.032 0.000 0.868 70 K CB 1.785 34.234 32.500 -0.085 0.000 1.083 70 K HN 0.015 nan 8.250 nan 0.000 0.443 71 P HA 0.106 nan 4.420 nan 0.000 0.281 71 P C -1.028 176.391 177.300 0.198 0.000 1.252 71 P CA -0.465 62.724 63.100 0.148 0.000 0.778 71 P CB 0.841 32.633 31.700 0.153 0.000 0.895 72 V N 4.872 124.930 119.914 0.240 0.000 2.459 72 V HA 0.308 4.428 4.120 -0.001 0.000 0.295 72 V C -0.231 176.010 176.094 0.245 0.000 1.029 72 V CA -0.421 62.035 62.300 0.260 0.000 0.874 72 V CB 0.947 32.943 31.823 0.289 0.000 0.985 72 V HN 0.362 nan 8.190 nan 0.000 0.438 73 F N 5.449 125.400 119.950 0.003 0.000 2.377 73 F HA 0.497 5.023 4.527 -0.001 0.000 0.360 73 F C 0.349 176.171 175.800 0.038 0.000 1.147 73 F CA -0.506 57.484 58.000 -0.016 0.000 1.170 73 F CB 0.418 39.308 39.000 -0.184 0.000 1.339 73 F HN 0.269 nan 8.300 nan 0.000 0.552 74 I N 5.181 125.770 120.570 0.032 0.000 2.331 74 I HA 0.433 4.602 4.170 -0.001 0.000 0.292 74 I C -0.024 176.144 176.117 0.086 0.000 0.998 74 I CA -0.549 60.831 61.300 0.133 0.000 1.267 74 I CB 1.378 39.496 38.000 0.196 0.000 1.386 74 I HN 0.412 nan 8.210 nan 0.000 0.476 75 R N 5.878 126.447 120.500 0.116 0.000 2.548 75 R HA 0.468 4.807 4.340 -0.001 0.000 0.280 75 R C -0.785 175.360 176.300 -0.260 0.000 1.061 75 R CA -0.796 55.293 56.100 -0.017 0.000 0.915 75 R CB 2.232 32.625 30.300 0.155 0.000 1.210 75 R HN 0.625 nan 8.270 nan 0.000 0.442 76 R N 1.505 121.691 120.500 -0.524 0.000 2.652 76 R HA 0.360 4.699 4.340 -0.001 0.000 0.271 76 R C -0.099 175.991 176.300 -0.351 0.000 1.129 76 R CA 0.025 55.644 56.100 -0.802 0.000 1.200 76 R CB 0.770 30.653 30.300 -0.695 0.000 1.146 76 R HN 0.470 nan 8.270 nan 0.000 0.581 77 R N -0.272 120.056 120.500 -0.286 0.000 2.854 77 R HA 0.235 4.574 4.340 -0.001 0.000 0.271 77 R C -1.253 174.991 176.300 -0.094 0.000 0.996 77 R CA -0.849 55.173 56.100 -0.130 0.000 0.961 77 R CB 1.603 31.858 30.300 -0.075 0.000 1.182 77 R HN 0.537 nan 8.270 nan 0.000 0.479 78 D N 0.811 121.175 120.400 -0.061 0.000 2.256 78 D HA 0.089 4.728 4.640 -0.001 0.000 0.246 78 D C 0.208 176.490 176.300 -0.030 0.000 1.042 78 D CA -0.282 53.690 54.000 -0.048 0.000 0.841 78 D CB 1.742 42.512 40.800 -0.051 0.000 1.223 78 D HN 0.399 nan 8.370 nan 0.000 0.470 79 E N 2.630 122.816 120.200 -0.024 0.000 2.037 79 E HA -0.270 4.079 4.350 -0.001 0.000 0.214 79 E C 1.672 178.267 176.600 -0.008 0.000 1.041 79 E CA 2.048 58.440 56.400 -0.013 0.000 0.872 79 E CB -0.011 29.683 29.700 -0.011 0.000 0.785 79 E HN 0.518 nan 8.360 nan 0.000 0.476 80 K N 0.415 120.809 120.400 -0.011 0.000 2.090 80 K HA -0.264 4.055 4.320 -0.001 0.000 0.218 80 K C 1.903 178.502 176.600 -0.002 0.000 1.055 80 K CA 1.932 58.215 56.287 -0.006 0.000 0.941 80 K CB -0.372 32.120 32.500 -0.014 0.000 0.722 80 K HN 0.205 nan 8.250 nan 0.000 0.458 81 D N 0.567 120.961 120.400 -0.011 0.000 2.104 81 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 81 D C 1.988 178.298 176.300 0.016 0.000 0.994 81 D CA 1.202 55.199 54.000 -0.005 0.000 0.830 81 D CB -0.197 40.589 40.800 -0.023 0.000 0.959 81 D HN 0.240 nan 8.370 nan 0.000 0.452 82 I N 1.072 121.649 120.570 0.011 0.000 2.315 82 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 82 I C 2.320 178.450 176.117 0.021 0.000 1.117 82 I CA 0.946 62.258 61.300 0.020 0.000 1.404 82 I CB -0.112 37.895 38.000 0.012 0.000 1.071 82 I HN -0.001 nan 8.210 nan 0.000 0.419 83 E N 0.790 120.999 120.200 0.016 0.000 2.031 83 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 83 E C 2.344 178.958 176.600 0.023 0.000 0.994 83 E CA 1.196 57.606 56.400 0.017 0.000 0.800 83 E CB -0.135 29.573 29.700 0.013 0.000 0.752 83 E HN 0.435 nan 8.360 nan 0.000 0.447 84 L N 0.811 122.051 121.223 0.028 0.000 1.990 84 L HA -0.289 4.051 4.340 -0.001 0.000 0.213 84 L C 2.697 179.590 176.870 0.038 0.000 1.072 84 L CA 1.315 56.179 54.840 0.039 0.000 0.755 84 L CB -0.837 41.252 42.059 0.050 0.000 0.889 84 L HN 0.174 nan 8.230 nan 0.000 0.432 85 A N 0.424 123.270 122.820 0.043 0.000 1.859 85 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 85 A C 2.280 179.884 177.584 0.034 0.000 1.209 85 A CA 2.064 54.129 52.037 0.048 0.000 0.639 85 A CB -0.735 18.300 19.000 0.059 0.000 0.835 85 A HN 0.368 nan 8.150 nan 0.000 0.450 86 R N 0.344 120.862 120.500 0.030 0.000 2.357 86 R HA -0.027 4.313 4.340 -0.001 0.000 0.202 86 R C 1.224 177.534 176.300 0.018 0.000 1.047 86 R CA 0.878 56.992 56.100 0.023 0.000 1.034 86 R CB -0.248 30.065 30.300 0.021 0.000 0.875 86 R HN 0.665 nan 8.270 nan 0.000 0.473 87 S N -1.209 114.501 115.700 0.018 0.000 2.574 87 S HA 0.191 4.661 4.470 -0.001 0.000 0.242 87 S C 0.142 174.747 174.600 0.007 0.000 0.982 87 S CA -0.651 57.558 58.200 0.014 0.000 0.977 87 S CB 0.670 63.882 63.200 0.019 0.000 0.814 87 S HN -0.125 nan 8.310 nan 0.000 0.464 88 V N 4.446 124.360 119.914 0.001 0.000 2.350 88 V HA 0.471 4.590 4.120 -0.001 0.000 0.285 88 V C -2.145 173.942 176.094 -0.012 0.000 1.014 88 V CA -1.840 60.451 62.300 -0.015 0.000 0.831 88 V CB 1.460 33.263 31.823 -0.033 0.000 1.000 88 V HN 0.388 nan 8.190 nan 0.000 0.433 89 P HA 0.270 nan 4.420 nan 0.000 0.275 89 P C 1.097 178.387 177.300 -0.015 0.000 1.228 89 P CA -0.341 62.753 63.100 -0.009 0.000 0.786 89 P CB 1.617 33.313 31.700 -0.007 0.000 0.927 90 L N 1.569 122.786 121.223 -0.010 0.000 1.978 90 L HA -0.157 4.182 4.340 -0.001 0.000 0.218 90 L C 1.726 178.585 176.870 -0.019 0.000 1.075 90 L CA 1.790 56.622 54.840 -0.013 0.000 0.767 90 L CB -1.530 40.524 42.059 -0.007 0.000 0.890 90 L HN 0.594 nan 8.230 nan 0.000 0.434 91 G N -0.707 108.084 108.800 -0.015 0.000 2.138 91 G HA2 0.171 4.131 3.960 -0.001 0.000 0.244 91 G HA3 0.171 4.131 3.960 -0.001 0.000 0.244 91 G C 0.718 175.604 174.900 -0.024 0.000 1.166 91 G CA 0.236 45.327 45.100 -0.016 0.000 0.902 91 G HN 0.811 nan 8.290 nan 0.000 0.460 92 A N 1.884 124.687 122.820 -0.028 0.000 3.115 92 A HA -0.142 4.178 4.320 -0.001 0.000 0.263 92 A C 0.581 178.131 177.584 -0.058 0.000 1.391 92 A CA 0.890 52.904 52.037 -0.038 0.000 0.778 92 A CB -1.653 17.327 19.000 -0.034 0.000 1.034 92 A HN 1.526 nan 8.150 nan 0.000 0.551 93 L N -1.058 120.134 121.223 -0.052 0.000 3.193 93 L HA 0.367 4.706 4.340 -0.001 0.000 0.305 93 L C 1.208 178.044 176.870 -0.056 0.000 1.299 93 L CA 0.271 55.074 54.840 -0.062 0.000 0.904 93 L CB -0.076 41.955 42.059 -0.046 0.000 1.331 93 L HN 0.678 nan 8.230 nan 0.000 0.588 94 R N 0.657 121.123 120.500 -0.057 0.000 3.536 94 R HA -0.350 3.990 4.340 -0.001 0.000 0.556 94 R C 0.243 176.517 176.300 -0.043 0.000 0.246 94 R CA 2.557 58.625 56.100 -0.053 0.000 1.276 94 R CB -0.812 29.444 30.300 -0.073 0.000 0.726 94 R HN 0.581 nan 8.270 nan 0.000 0.489 95 D N -0.403 119.969 120.400 -0.047 0.000 2.382 95 D HA 0.032 4.671 4.640 -0.001 0.000 0.259 95 D C 0.014 176.300 176.300 -0.022 0.000 1.224 95 D CA 0.842 54.823 54.000 -0.032 0.000 0.894 95 D CB 1.169 41.950 40.800 -0.032 0.000 1.127 95 D HN 0.364 nan 8.370 nan 0.000 0.487 96 T N 1.756 116.301 114.554 -0.016 0.000 3.134 96 T HA 0.048 4.397 4.350 -0.001 0.000 0.260 96 T C 1.501 176.200 174.700 -0.002 0.000 1.027 96 T CA 0.403 62.497 62.100 -0.010 0.000 0.913 96 T CB -0.122 68.740 68.868 -0.011 0.000 1.046 96 T HN 0.333 nan 8.240 nan 0.000 0.553 97 S N 1.021 116.721 115.700 0.000 0.000 2.439 97 S HA 0.475 4.944 4.470 -0.001 0.000 0.224 97 S C 0.939 175.547 174.600 0.012 0.000 1.029 97 S CA 0.891 59.095 58.200 0.005 0.000 0.946 97 S CB -0.360 62.842 63.200 0.004 0.000 0.797 97 S HN 1.010 nan 8.310 nan 0.000 0.504 98 A N 1.092 123.922 122.820 0.016 0.000 1.940 98 A HA -0.114 4.205 4.320 -0.001 0.000 0.245 98 A C 0.606 178.204 177.584 0.024 0.000 1.356 98 A CA 0.889 52.942 52.037 0.025 0.000 0.699 98 A CB -2.083 16.933 19.000 0.026 0.000 1.180 98 A HN 0.532 nan 8.150 nan 0.000 0.272 99 E N 1.618 121.834 120.200 0.026 0.000 2.068 99 E HA -0.239 4.110 4.350 -0.001 0.000 0.207 99 E C 1.062 177.677 176.600 0.026 0.000 1.032 99 E CA 1.781 58.195 56.400 0.023 0.000 0.839 99 E CB -0.445 29.269 29.700 0.024 0.000 0.758 99 E HN 1.191 nan 8.360 nan 0.000 0.457 100 N N -0.104 118.614 118.700 0.031 0.000 2.862 100 N HA -0.232 4.508 4.740 -0.001 0.000 0.315 100 N C 0.101 175.628 175.510 0.030 0.000 1.129 100 N CA 0.126 53.196 53.050 0.033 0.000 0.806 100 N CB 0.056 38.562 38.487 0.031 0.000 1.009 100 N HN 0.197 nan 8.380 nan 0.000 0.601 101 A N 2.043 124.884 122.820 0.034 0.000 2.258 101 A HA -0.072 4.248 4.320 -0.001 0.000 0.206 101 A C 1.314 178.917 177.584 0.032 0.000 1.222 101 A CA 0.370 52.426 52.037 0.031 0.000 0.822 101 A CB -0.374 18.648 19.000 0.036 0.000 0.804 101 A HN 0.762 nan 8.150 nan 0.000 0.483 102 N N -0.364 118.354 118.700 0.029 0.000 2.327 102 N HA 0.191 4.931 4.740 -0.001 0.000 0.231 102 N C 0.020 175.541 175.510 0.018 0.000 1.130 102 N CA 0.194 53.257 53.050 0.021 0.000 0.845 102 N CB -0.092 38.403 38.487 0.013 0.000 1.073 102 N HN 0.463 nan 8.380 nan 0.000 0.496 103 K N -1.451 118.961 120.400 0.020 0.000 2.743 103 K HA 0.253 4.573 4.320 -0.001 0.000 0.293 103 K C -2.848 173.763 176.600 0.017 0.000 0.874 103 K CA -0.872 55.426 56.287 0.018 0.000 0.675 103 K CB 0.742 33.254 32.500 0.019 0.000 1.317 103 K HN -0.091 nan 8.250 nan 0.000 0.354 104 P HA 0.218 nan 4.420 nan 0.000 0.342 104 P C 0.022 177.330 177.300 0.013 0.000 1.171 104 P CA -0.296 62.812 63.100 0.013 0.000 0.822 104 P CB 0.666 32.373 31.700 0.012 0.000 1.376 105 G N -0.478 108.328 108.800 0.010 0.000 2.687 105 G HA2 0.064 4.023 3.960 -0.001 0.000 0.209 105 G HA3 0.064 4.023 3.960 -0.001 0.000 0.209 105 G C 0.831 175.736 174.900 0.009 0.000 1.146 105 G CA 0.544 45.649 45.100 0.009 0.000 0.787 105 G HN 0.801 nan 8.290 nan 0.000 0.532 106 A N 0.703 123.530 122.820 0.011 0.000 2.624 106 A HA 0.155 4.475 4.320 -0.001 0.000 0.231 106 A C 0.844 178.435 177.584 0.012 0.000 1.034 106 A CA 0.057 52.101 52.037 0.012 0.000 0.754 106 A CB 0.303 19.312 19.000 0.015 0.000 0.953 106 A HN 0.447 nan 8.150 nan 0.000 0.509 107 E N 0.393 120.600 120.200 0.011 0.000 2.641 107 E HA -0.011 4.338 4.350 -0.001 0.000 0.272 107 E C 0.765 177.373 176.600 0.014 0.000 0.990 107 E CA 1.045 57.451 56.400 0.010 0.000 0.971 107 E CB 0.045 29.750 29.700 0.010 0.000 0.967 107 E HN 0.770 nan 8.360 nan 0.000 0.464 108 A N 3.082 125.909 122.820 0.011 0.000 3.019 108 A HA 0.149 4.468 4.320 -0.001 0.000 0.262 108 A C 0.243 177.838 177.584 0.019 0.000 1.509 108 A CA -0.335 51.711 52.037 0.016 0.000 1.159 108 A CB -0.718 18.288 19.000 0.010 0.000 1.042 108 A HN 0.433 nan 8.150 nan 0.000 0.641 109 T N -2.123 112.443 114.554 0.021 0.000 2.907 109 T HA 0.250 4.599 4.350 -0.001 0.000 0.284 109 T C 0.776 175.496 174.700 0.033 0.000 1.004 109 T CA -0.262 61.852 62.100 0.023 0.000 1.063 109 T CB 1.577 70.457 68.868 0.019 0.000 0.992 109 T HN 0.290 nan 8.240 nan 0.000 0.483 110 D N 1.008 121.430 120.400 0.037 0.000 2.149 110 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 110 D C 1.752 178.080 176.300 0.047 0.000 1.001 110 D CA 1.673 55.702 54.000 0.048 0.000 0.849 110 D CB 0.025 40.853 40.800 0.046 0.000 0.939 110 D HN 0.757 nan 8.370 nan 0.000 0.449 111 E N -0.176 120.047 120.200 0.038 0.000 2.035 111 E HA -0.229 4.121 4.350 -0.001 0.000 0.204 111 E C 2.019 178.642 176.600 0.039 0.000 1.025 111 E CA 1.273 57.695 56.400 0.036 0.000 0.835 111 E CB -0.331 29.386 29.700 0.028 0.000 0.764 111 E HN 0.413 nan 8.360 nan 0.000 0.457 112 N N 0.693 119.413 118.700 0.034 0.000 2.223 112 N HA -0.123 4.616 4.740 -0.001 0.000 0.185 112 N C 1.777 177.311 175.510 0.039 0.000 1.016 112 N CA 0.629 53.699 53.050 0.033 0.000 0.863 112 N CB -0.195 38.308 38.487 0.027 0.000 0.983 112 N HN 0.003 nan 8.380 nan 0.000 0.429 113 R N 1.379 121.906 120.500 0.046 0.000 2.280 113 R HA -0.142 4.197 4.340 -0.001 0.000 0.209 113 R C 2.227 178.565 176.300 0.064 0.000 1.059 113 R CA 2.428 58.561 56.100 0.056 0.000 0.847 113 R CB -1.361 28.978 30.300 0.066 0.000 0.763 113 R HN 0.377 nan 8.270 nan 0.000 0.452 114 T N -1.135 113.467 114.554 0.080 0.000 2.202 114 T HA -0.384 3.966 4.350 -0.001 0.000 0.191 114 T C 1.603 176.356 174.700 0.087 0.000 1.646 114 T CA 2.493 64.652 62.100 0.100 0.000 0.997 114 T CB -0.847 68.084 68.868 0.105 0.000 0.802 114 T HN 0.492 nan 8.240 nan 0.000 0.437 115 L N -2.232 119.033 121.223 0.070 0.000 5.140 115 L HA -0.173 4.166 4.340 -0.001 0.000 0.053 115 L C -1.439 175.447 176.870 0.026 0.000 3.657 115 L CA 0.708 55.571 54.840 0.039 0.000 1.036 115 L CB -2.550 39.518 42.059 0.014 0.000 3.292 115 L HN 0.362 nan 8.230 nan 0.000 1.093 116 P HA -0.339 nan 4.420 nan 0.000 0.265 116 P C 0.111 177.424 177.300 0.021 0.000 1.233 116 P CA 2.737 65.714 63.100 -0.206 0.000 1.267 116 P CB -0.155 31.369 31.700 -0.293 0.000 0.691 117 A N -5.443 117.532 122.820 0.259 0.000 3.531 117 A HA 0.361 4.680 4.320 -0.001 0.000 0.103 117 A C -0.102 177.830 177.584 0.580 0.000 1.307 117 A CA 0.625 52.867 52.037 0.341 0.000 1.258 117 A CB -0.598 18.539 19.000 0.228 0.000 0.953 117 A HN 0.331 nan 8.150 nan 0.000 0.444 118 F N -0.030 120.079 119.950 0.264 0.000 0.898 118 F HA 0.053 4.579 4.527 -0.001 0.000 0.250 118 F C 0.558 176.345 175.800 -0.022 0.000 0.544 118 F CA 1.042 58.999 58.000 -0.073 0.000 2.758 118 F CB -0.936 38.008 39.000 -0.093 0.000 3.672 118 F HN 0.560 nan 8.300 nan 0.000 0.199 119 D N -1.673 118.866 120.400 0.232 0.000 2.593 119 D HA -0.197 4.443 4.640 -0.001 0.000 0.176 119 D C 1.552 177.921 176.300 0.116 0.000 1.580 119 D CA 1.657 55.732 54.000 0.125 0.000 1.831 119 D CB -1.322 39.511 40.800 0.054 0.000 1.384 119 D HN 0.577 nan 8.370 nan 0.000 0.479 120 G N -0.193 108.696 108.800 0.148 0.000 2.519 120 G HA2 0.296 4.256 3.960 -0.001 0.000 0.161 120 G HA3 0.296 4.256 3.960 -0.001 0.000 0.161 120 G C 0.332 175.288 174.900 0.093 0.000 1.671 120 G CA 1.548 46.715 45.100 0.111 0.000 1.028 120 G HN 0.311 nan 8.290 nan 0.000 0.486 121 T N -1.038 113.554 114.554 0.063 0.000 2.865 121 T HA 0.524 4.874 4.350 -0.001 0.000 0.294 121 T C -0.626 174.082 174.700 0.014 0.000 1.119 121 T CA 0.626 62.751 62.100 0.043 0.000 1.007 121 T CB 1.490 70.376 68.868 0.031 0.000 1.225 121 T HN 1.125 nan 8.240 nan 0.000 0.515 122 N N -0.768 117.945 118.700 0.022 0.000 5.255 122 N HA -0.152 4.588 4.740 -0.001 0.000 0.377 122 N C 0.045 175.581 175.510 0.043 0.000 1.714 122 N CA 1.040 54.099 53.050 0.015 0.000 2.565 122 N CB -0.936 37.538 38.487 -0.020 0.000 0.532 122 N HN 0.585 nan 8.380 nan 0.000 0.648 123 T N -0.901 113.685 114.554 0.053 0.000 3.016 123 T HA 0.358 4.708 4.350 -0.001 0.000 0.271 123 T C 0.877 175.633 174.700 0.093 0.000 0.968 123 T CA 0.213 62.367 62.100 0.090 0.000 0.891 123 T CB 0.536 69.448 68.868 0.074 0.000 1.149 123 T HN 0.831 nan 8.240 nan 0.000 0.524 124 G N 1.270 110.102 108.800 0.054 0.000 2.821 124 G HA2 0.474 4.434 3.960 -0.001 0.000 0.289 124 G HA3 0.474 4.434 3.960 -0.001 0.000 0.289 124 G C 0.192 175.111 174.900 0.032 0.000 0.771 124 G CA -0.025 45.099 45.100 0.039 0.000 1.908 124 G HN 0.424 nan 8.290 nan 0.000 0.539 125 E N 0.405 120.639 120.200 0.057 0.000 1.532 125 E HA -0.079 4.270 4.350 -0.001 0.000 0.234 125 E C -0.733 175.805 176.600 -0.103 0.000 1.061 125 E CA -0.413 55.983 56.400 -0.007 0.000 1.424 125 E CB -0.124 29.612 29.700 0.061 0.000 4.305 125 E HN 0.418 nan 8.360 nan 0.000 0.816 126 W N 2.436 123.804 121.300 0.113 0.000 2.433 126 W HA 0.611 5.271 4.660 -0.001 0.000 0.315 126 W C -0.602 175.984 176.519 0.111 0.000 1.087 126 W CA -0.453 56.992 57.345 0.167 0.000 1.205 126 W CB 1.272 30.912 29.460 0.300 0.000 1.288 126 W HN 0.099 nan 8.180 nan 0.000 0.504 127 L N 5.206 126.579 121.223 0.249 0.000 2.441 127 L HA 0.676 5.015 4.340 -0.001 0.000 0.270 127 L C -1.587 175.402 176.870 0.199 0.000 0.973 127 L CA -1.071 53.887 54.840 0.198 0.000 0.842 127 L CB 1.252 43.415 42.059 0.175 0.000 1.239 127 L HN 0.157 nan 8.230 nan 0.000 0.406 128 V N 6.375 126.382 119.914 0.156 0.000 2.555 128 V HA 0.674 4.794 4.120 -0.001 0.000 0.302 128 V C 0.049 176.194 176.094 0.086 0.000 1.038 128 V CA -0.338 62.040 62.300 0.130 0.000 0.887 128 V CB 1.804 33.679 31.823 0.087 0.000 0.991 128 V HN 0.874 nan 8.190 nan 0.000 0.434 129 M N 4.224 123.875 119.600 0.085 0.000 2.631 129 M HA 0.535 5.015 4.480 -0.001 0.000 0.288 129 M C -1.235 175.097 176.300 0.053 0.000 1.260 129 M CA -0.926 54.386 55.300 0.018 0.000 0.842 129 M CB 2.283 34.802 32.600 -0.135 0.000 1.743 129 M HN 0.352 nan 8.290 nan 0.000 0.461 130 L N 2.187 123.423 121.223 0.021 0.000 2.454 130 L HA 0.335 4.674 4.340 -0.001 0.000 0.284 130 L C 0.546 177.379 176.870 -0.061 0.000 1.139 130 L CA 0.525 55.393 54.840 0.046 0.000 0.911 130 L CB -0.057 42.019 42.059 0.028 0.000 1.262 130 L HN 0.811 nan 8.230 nan 0.000 0.453 131 G N 4.253 113.048 108.800 -0.008 0.000 2.369 131 G HA2 0.359 4.318 3.960 -0.001 0.000 0.287 131 G HA3 0.359 4.318 3.960 -0.001 0.000 0.287 131 G C -0.683 174.120 174.900 -0.162 0.000 1.009 131 G CA 0.376 45.381 45.100 -0.159 0.000 1.393 131 G HN 0.679 nan 8.290 nan 0.000 0.432 132 V N 3.634 123.394 119.914 -0.256 0.000 2.863 132 V HA 0.169 4.288 4.120 -0.001 0.000 0.259 132 V C 0.274 176.293 176.094 -0.124 0.000 1.683 132 V CA -1.303 60.908 62.300 -0.149 0.000 0.892 132 V CB 0.199 31.979 31.823 -0.072 0.000 1.222 132 V HN 0.947 nan 8.190 nan 0.000 0.469 133 C N 4.986 124.246 119.300 -0.066 0.000 2.746 133 C HA 0.322 4.782 4.460 -0.001 0.000 0.403 133 C C 2.274 177.343 174.990 0.131 0.000 1.270 133 C CA 1.102 60.182 59.018 0.104 0.000 1.978 133 C CB 0.851 28.694 27.740 0.172 0.000 2.724 133 C HN 1.267 nan 8.230 nan 0.000 0.678 134 T N -0.178 114.508 114.554 0.219 0.000 3.037 134 T HA -0.027 4.323 4.350 -0.001 0.000 0.252 134 T C 1.768 176.504 174.700 0.059 0.000 1.073 134 T CA 1.260 63.421 62.100 0.102 0.000 1.091 134 T CB -0.592 68.325 68.868 0.082 0.000 0.935 134 T HN 0.908 nan 8.240 nan 0.000 0.488 135 H N 1.333 120.425 119.070 0.038 0.000 2.321 135 H HA 0.134 4.689 4.556 -0.001 0.000 0.300 135 H C 1.284 176.603 175.328 -0.016 0.000 1.087 135 H CA 1.431 57.475 56.048 -0.007 0.000 1.319 135 H CB 0.028 29.789 29.762 -0.002 0.000 1.379 135 H HN 0.360 nan 8.280 nan 0.000 0.501 136 L N -1.450 119.674 121.223 -0.164 0.000 3.888 136 L HA 0.184 4.523 4.340 -0.001 0.000 0.369 136 L C 0.783 177.638 176.870 -0.025 0.000 1.200 136 L CA 0.457 55.187 54.840 -0.182 0.000 1.268 136 L CB 1.468 43.399 42.059 -0.213 0.000 1.573 136 L HN 0.524 nan 8.230 nan 0.000 0.632 137 G N 0.427 109.239 108.800 0.020 0.000 2.140 137 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.211 137 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.211 137 G C -0.014 174.901 174.900 0.026 0.000 1.013 137 G CA -0.068 45.039 45.100 0.012 0.000 0.705 137 G HN 0.250 nan 8.290 nan 0.000 0.508 138 c N 0.243 118.877 118.600 0.056 0.000 2.370 138 c HA 0.596 5.166 4.570 -0.001 0.000 0.354 138 c C 1.296 175.388 174.090 0.004 0.000 1.218 138 c CA -0.754 55.604 56.329 0.047 0.000 2.154 138 c CB 1.319 43.875 42.510 0.076 0.000 2.391 138 c HN 0.478 nan 8.230 nan 0.000 0.540 139 V N 5.419 125.336 119.914 0.004 0.000 2.425 139 V HA 0.088 4.207 4.120 -0.001 0.000 0.276 139 V C -1.893 174.173 176.094 -0.047 0.000 1.017 139 V CA -0.562 61.714 62.300 -0.041 0.000 1.062 139 V CB -0.285 31.567 31.823 0.048 0.000 0.997 139 V HN 0.786 nan 8.190 nan 0.000 0.476 140 P HA -0.009 nan 4.420 nan 0.000 0.260 140 P C 0.247 177.641 177.300 0.156 0.000 1.172 140 P CA 0.250 63.287 63.100 -0.106 0.000 0.760 140 P CB 0.277 31.684 31.700 -0.489 0.000 0.773 141 M N 2.792 122.565 119.600 0.288 0.000 2.260 141 M HA 0.060 4.539 4.480 -0.001 0.000 0.348 141 M C 1.249 177.782 176.300 0.388 0.000 1.342 141 M CA 0.806 56.296 55.300 0.318 0.000 1.040 141 M CB 0.213 33.004 32.600 0.319 0.000 1.810 141 M HN 0.482 nan 8.290 nan 0.000 0.453 142 G N 2.698 111.725 108.800 0.379 0.000 2.508 142 G HA2 0.403 4.362 3.960 -0.001 0.000 0.278 142 G HA3 0.403 4.362 3.960 -0.001 0.000 0.278 142 G C -0.201 174.589 174.900 -0.183 0.000 1.389 142 G CA -0.229 45.010 45.100 0.232 0.000 1.050 142 G HN 0.761 nan 8.290 nan 0.000 0.522 143 D N -1.536 118.684 120.400 -0.299 0.000 3.624 143 D HA -0.173 4.467 4.640 -0.001 0.000 0.176 143 D C 1.169 177.205 176.300 -0.441 0.000 1.162 143 D CA 1.474 55.290 54.000 -0.306 0.000 1.089 143 D CB -0.366 40.347 40.800 -0.144 0.000 0.579 143 D HN 0.460 nan 8.370 nan 0.000 0.658 144 K N 0.293 120.532 120.400 -0.268 0.000 2.476 144 K HA 0.227 4.546 4.320 -0.001 0.000 0.196 144 K C 0.022 176.497 176.600 -0.208 0.000 1.025 144 K CA 0.389 56.537 56.287 -0.232 0.000 1.138 144 K CB 0.056 32.464 32.500 -0.153 0.000 0.860 144 K HN 0.403 nan 8.250 nan 0.000 0.515 145 S N 0.611 116.178 115.700 -0.222 0.000 2.559 145 S HA 0.303 4.773 4.470 -0.001 0.000 0.282 145 S C 0.804 175.319 174.600 -0.142 0.000 1.336 145 S CA -0.088 58.008 58.200 -0.173 0.000 1.037 145 S CB 0.533 63.672 63.200 -0.101 0.000 0.853 145 S HN 0.497 nan 8.310 nan 0.000 0.523 146 G N 1.647 110.313 108.800 -0.223 0.000 2.707 146 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 146 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 146 G C -0.503 174.118 174.900 -0.466 0.000 1.315 146 G CA -0.177 44.619 45.100 -0.507 0.000 0.832 146 G HN 0.697 nan 8.290 nan 0.000 0.573 147 D N -0.088 119.929 120.400 -0.639 0.000 2.338 147 D HA 0.289 4.929 4.640 -0.001 0.000 0.239 147 D C 0.361 176.075 176.300 -0.977 0.000 1.095 147 D CA 1.262 54.835 54.000 -0.712 0.000 0.888 147 D CB -0.292 40.076 40.800 -0.720 0.000 0.899 147 D HN 0.365 nan 8.370 nan 0.000 0.525 148 F N -0.645 119.304 119.950 -0.001 0.000 2.831 148 F HA 0.373 4.899 4.527 -0.001 0.000 0.346 148 F C 0.924 176.706 175.800 -0.030 0.000 1.224 148 F CA -1.688 56.320 58.000 0.013 0.000 1.048 148 F CB 0.808 39.848 39.000 0.067 0.000 1.339 148 F HN -0.247 nan 8.300 nan 0.000 0.514 149 G N 1.204 110.039 108.800 0.059 0.000 2.168 149 G HA2 0.334 4.293 3.960 -0.001 0.000 0.240 149 G HA3 0.334 4.293 3.960 -0.001 0.000 0.240 149 G C 0.608 175.454 174.900 -0.090 0.000 1.080 149 G CA 0.797 45.860 45.100 -0.063 0.000 0.877 149 G HN 1.368 nan 8.290 nan 0.000 0.446 150 G N 1.807 110.402 108.800 -0.341 0.000 1.838 150 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.067 150 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.067 150 G C -0.515 173.853 174.900 -0.886 0.000 1.666 150 G CA -0.084 44.681 45.100 -0.557 0.000 1.135 150 G HN 0.882 nan 8.290 nan 0.000 0.333 151 W N -0.318 121.050 121.300 0.113 0.000 3.296 151 W HA 0.620 5.279 4.660 -0.001 0.000 0.314 151 W C -1.723 174.913 176.519 0.196 0.000 1.238 151 W CA -1.040 56.339 57.345 0.057 0.000 1.193 151 W CB 1.764 31.097 29.460 -0.213 0.000 1.383 151 W HN 0.449 nan 8.180 nan 0.000 0.545 152 F N 3.309 123.374 119.950 0.193 0.000 2.460 152 F HA 0.498 5.024 4.527 -0.001 0.000 0.341 152 F C -0.384 175.554 175.800 0.230 0.000 1.130 152 F CA -0.609 57.504 58.000 0.188 0.000 0.962 152 F CB 0.636 39.624 39.000 -0.020 0.000 1.171 152 F HN 0.241 nan 8.300 nan 0.000 0.436 153 C N 10.288 129.552 119.300 -0.060 0.000 2.566 153 C HA 0.313 4.773 4.460 -0.001 0.000 0.393 153 C C -0.780 174.052 174.990 -0.264 0.000 1.309 153 C CA -1.608 57.392 59.018 -0.030 0.000 1.801 153 C CB 0.271 28.059 27.740 0.080 0.000 2.493 153 C HN 0.811 nan 8.230 nan 0.000 0.575 154 P HA -0.046 nan 4.420 nan 0.000 0.221 154 P C 1.559 178.882 177.300 0.039 0.000 1.150 154 P CA 1.408 64.706 63.100 0.330 0.000 0.800 154 P CB -0.070 31.803 31.700 0.289 0.000 0.787 155 c N -0.925 117.626 118.600 -0.081 0.000 2.436 155 c HA -0.081 4.488 4.570 -0.001 0.000 0.277 155 c C 2.208 175.841 174.090 -0.760 0.000 1.241 155 c CA 1.355 57.476 56.329 -0.347 0.000 1.721 155 c CB -2.034 40.355 42.510 -0.201 0.000 2.043 155 c HN 0.397 nan 8.230 nan 0.000 0.472 156 H N -2.704 116.318 119.070 -0.081 0.000 3.680 156 H HA 0.343 4.899 4.556 -0.001 0.000 0.260 156 H C 1.358 176.543 175.328 -0.238 0.000 1.183 156 H CA 0.792 56.740 56.048 -0.166 0.000 1.159 156 H CB 0.530 30.107 29.762 -0.309 0.000 1.567 156 H HN 0.453 nan 8.280 nan 0.000 0.648 157 G N 0.496 109.144 108.800 -0.252 0.000 3.465 157 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.196 157 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.196 157 G C 0.186 174.857 174.900 -0.380 0.000 1.170 157 G CA -0.305 44.581 45.100 -0.356 0.000 0.887 157 G HN 0.515 nan 8.290 nan 0.000 0.444 158 S N 1.355 116.934 115.700 -0.202 0.000 3.799 158 S HA 0.030 4.500 4.470 -0.001 0.000 0.454 158 S C -0.177 174.531 174.600 0.179 0.000 1.130 158 S CA 0.954 59.107 58.200 -0.079 0.000 0.966 158 S CB -0.534 62.668 63.200 0.003 0.000 0.680 158 S HN 0.686 nan 8.310 nan 0.000 0.496 159 H N 2.224 121.334 119.070 0.067 0.000 2.587 159 H HA 0.356 4.912 4.556 -0.001 0.000 0.325 159 H C -0.857 174.681 175.328 0.350 0.000 1.012 159 H CA -0.809 55.424 56.048 0.307 0.000 1.213 159 H CB 0.824 30.805 29.762 0.364 0.000 1.431 159 H HN 0.690 nan 8.280 nan 0.000 0.492 160 Y N 2.180 122.698 120.300 0.363 0.000 2.342 160 Y HA 0.057 4.607 4.550 -0.001 0.000 0.334 160 Y C 0.881 176.977 175.900 0.328 0.000 1.067 160 Y CA -1.249 57.023 58.100 0.286 0.000 1.128 160 Y CB 1.051 39.676 38.460 0.274 0.000 1.200 160 Y HN 0.699 nan 8.280 nan 0.000 0.464 161 D N 0.388 121.003 120.400 0.358 0.000 2.325 161 D HA -0.062 4.578 4.640 -0.001 0.000 0.262 161 D C 1.466 177.940 176.300 0.292 0.000 1.263 161 D CA 0.240 54.392 54.000 0.255 0.000 1.020 161 D CB 0.517 41.351 40.800 0.057 0.000 1.117 161 D HN 0.538 nan 8.370 nan 0.000 0.545 162 S N -0.568 115.244 115.700 0.187 0.000 2.377 162 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 162 S C 1.934 176.720 174.600 0.311 0.000 1.042 162 S CA 2.117 60.419 58.200 0.169 0.000 1.086 162 S CB -1.128 62.133 63.200 0.101 0.000 0.995 162 S HN 0.681 nan 8.310 nan 0.000 0.428 163 A N 0.080 123.036 122.820 0.228 0.000 2.253 163 A HA 0.373 4.692 4.320 -0.001 0.000 0.203 163 A C 1.744 179.479 177.584 0.251 0.000 1.272 163 A CA 1.220 53.386 52.037 0.214 0.000 0.847 163 A CB -1.826 17.253 19.000 0.130 0.000 0.772 163 A HN 1.584 nan 8.150 nan 0.000 0.494 164 G N -0.563 108.481 108.800 0.406 0.000 2.200 164 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.268 164 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.268 164 G C 0.463 175.587 174.900 0.372 0.000 0.986 164 G CA 0.650 45.974 45.100 0.373 0.000 0.677 164 G HN 0.752 nan 8.290 nan 0.000 0.532 165 R N -0.542 120.108 120.500 0.250 0.000 2.623 165 R HA 0.322 4.661 4.340 -0.001 0.000 0.271 165 R C 0.671 177.044 176.300 0.122 0.000 1.043 165 R CA -0.578 55.610 56.100 0.147 0.000 1.083 165 R CB 0.512 30.853 30.300 0.068 0.000 0.974 165 R HN 0.231 nan 8.270 nan 0.000 0.436 166 I N 2.613 123.167 120.570 -0.026 0.000 2.648 166 I HA -0.004 4.166 4.170 -0.001 0.000 0.284 166 I C 0.232 176.239 176.117 -0.184 0.000 1.153 166 I CA 0.801 61.941 61.300 -0.267 0.000 1.426 166 I CB 0.109 37.905 38.000 -0.340 0.000 1.381 166 I HN 0.535 nan 8.210 nan 0.000 0.571 167 R N 4.071 124.463 120.500 -0.180 0.000 2.844 167 R HA 0.318 4.657 4.340 -0.001 0.000 0.264 167 R C -0.866 175.453 176.300 0.031 0.000 1.077 167 R CA -1.597 54.448 56.100 -0.092 0.000 0.953 167 R CB 0.394 30.556 30.300 -0.231 0.000 1.272 167 R HN 0.400 nan 8.270 nan 0.000 0.447 168 K N 0.979 121.470 120.400 0.152 0.000 4.105 168 K HA -0.237 4.082 4.320 -0.001 0.000 0.491 168 K C 0.258 176.788 176.600 -0.116 0.000 1.203 168 K CA 1.809 58.136 56.287 0.066 0.000 0.971 168 K CB -1.055 31.502 32.500 0.094 0.000 1.886 168 K HN 0.942 nan 8.250 nan 0.000 0.269 169 G N 3.199 111.925 108.800 -0.123 0.000 2.587 169 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.212 169 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.212 169 G C -1.395 173.419 174.900 -0.143 0.000 1.327 169 G CA -0.539 44.470 45.100 -0.153 0.000 0.898 169 G HN 0.540 nan 8.290 nan 0.000 0.551 170 P HA 0.047 nan 4.420 nan 0.000 0.205 170 P C 1.574 178.842 177.300 -0.054 0.000 1.046 170 P CA 2.712 65.710 63.100 -0.169 0.000 0.968 170 P CB -0.567 30.841 31.700 -0.486 0.000 0.753 171 A N -0.079 122.729 122.820 -0.020 0.000 2.583 171 A HA -0.114 4.205 4.320 -0.001 0.000 0.254 171 A C -0.876 176.665 177.584 -0.072 0.000 0.960 171 A CA 0.610 52.634 52.037 -0.020 0.000 0.904 171 A CB -0.896 17.997 19.000 -0.179 0.000 0.827 171 A HN 0.307 nan 8.150 nan 0.000 0.450 172 P HA 0.013 nan 4.420 nan 0.000 0.224 172 P C 0.223 177.490 177.300 -0.056 0.000 1.159 172 P CA 0.864 63.939 63.100 -0.042 0.000 0.824 172 P CB 0.272 31.959 31.700 -0.021 0.000 0.833 173 R N -0.487 119.982 120.500 -0.051 0.000 2.888 173 R HA 0.416 4.756 4.340 -0.001 0.000 0.266 173 R C -0.185 176.094 176.300 -0.036 0.000 1.020 173 R CA -0.905 55.171 56.100 -0.039 0.000 0.963 173 R CB 0.351 30.644 30.300 -0.011 0.000 1.197 173 R HN -0.171 nan 8.270 nan 0.000 0.481 174 N N 0.699 119.396 118.700 -0.005 0.000 2.260 174 N HA 0.074 4.814 4.740 -0.001 0.000 0.230 174 N C 0.101 175.701 175.510 0.151 0.000 1.323 174 N CA -0.178 52.914 53.050 0.070 0.000 0.897 174 N CB 0.353 38.882 38.487 0.070 0.000 1.146 174 N HN 0.385 nan 8.380 nan 0.000 0.460 175 L N 0.889 122.250 121.223 0.229 0.000 2.416 175 L HA 0.047 4.387 4.340 -0.001 0.000 0.272 175 L C 0.412 177.296 176.870 0.024 0.000 1.161 175 L CA -0.107 54.788 54.840 0.093 0.000 0.845 175 L CB 0.193 42.186 42.059 -0.109 0.000 1.119 175 L HN 0.380 nan 8.230 nan 0.000 0.464 176 D N 3.056 123.461 120.400 0.007 0.000 2.390 176 D HA 0.215 4.855 4.640 -0.001 0.000 0.236 176 D C -0.294 176.016 176.300 0.016 0.000 1.189 176 D CA 0.793 54.801 54.000 0.014 0.000 0.887 176 D CB 0.598 41.405 40.800 0.012 0.000 1.198 176 D HN 0.245 nan 8.370 nan 0.000 0.444 177 I N 2.324 122.916 120.570 0.037 0.000 2.583 177 I HA 0.206 4.376 4.170 -0.001 0.000 0.276 177 I C -2.263 173.895 176.117 0.068 0.000 1.089 177 I CA -1.925 59.403 61.300 0.048 0.000 1.103 177 I CB 1.502 39.526 38.000 0.039 0.000 1.209 177 I HN 0.142 nan 8.210 nan 0.000 0.484 178 P HA -0.109 nan 4.420 nan 0.000 0.270 178 P C 0.038 177.406 177.300 0.115 0.000 1.221 178 P CA 0.087 63.295 63.100 0.181 0.000 0.788 178 P CB 1.524 33.463 31.700 0.397 0.000 0.904 179 V N 1.204 121.196 119.914 0.130 0.000 2.421 179 V HA 0.406 4.526 4.120 -0.001 0.000 0.271 179 V C -0.097 175.995 176.094 -0.002 0.000 1.031 179 V CA 0.541 62.879 62.300 0.063 0.000 1.032 179 V CB -1.186 30.684 31.823 0.078 0.000 1.009 179 V HN 0.881 nan 8.190 nan 0.000 0.477 180 A N 5.434 128.223 122.820 -0.052 0.000 2.565 180 A HA 0.929 5.249 4.320 -0.001 0.000 0.298 180 A C -0.688 176.808 177.584 -0.146 0.000 1.062 180 A CA -0.043 51.920 52.037 -0.124 0.000 0.723 180 A CB 1.517 20.403 19.000 -0.191 0.000 1.282 180 A HN 2.178 nan 8.150 nan 0.000 0.400 181 A N 0.809 123.542 122.820 -0.144 0.000 2.587 181 A HA 0.792 5.112 4.320 -0.001 0.000 0.293 181 A C -1.238 176.277 177.584 -0.115 0.000 1.087 181 A CA -0.633 51.295 52.037 -0.182 0.000 0.692 181 A CB 0.546 19.500 19.000 -0.078 0.000 1.291 181 A HN 1.107 nan 8.150 nan 0.000 0.407 182 F N 0.892 120.799 119.950 -0.072 0.000 2.578 182 F HA 0.251 4.777 4.527 -0.001 0.000 0.381 182 F C 1.105 176.842 175.800 -0.105 0.000 1.069 182 F CA -0.006 57.917 58.000 -0.128 0.000 1.231 182 F CB 0.870 39.758 39.000 -0.187 0.000 1.086 182 F HN 0.155 nan 8.300 nan 0.000 0.564 183 V N 3.218 123.188 119.914 0.093 0.000 3.095 183 V HA 0.164 4.283 4.120 -0.001 0.000 0.388 183 V C -0.856 175.191 176.094 -0.079 0.000 1.286 183 V CA -0.144 62.149 62.300 -0.012 0.000 1.406 183 V CB -1.905 29.875 31.823 -0.072 0.000 1.363 183 V HN 0.894 nan 8.190 nan 0.000 0.532 184 D N 0.147 120.503 120.400 -0.074 0.000 7.046 184 D HA -0.071 4.568 4.640 -0.001 0.000 0.240 184 D C 0.542 176.652 176.300 -0.317 0.000 1.997 184 D CA 0.396 54.300 54.000 -0.160 0.000 1.843 184 D CB -0.219 40.502 40.800 -0.131 0.000 0.699 184 D HN 0.382 nan 8.370 nan 0.000 0.406 185 E N -0.503 119.432 120.200 -0.442 0.000 4.088 185 E HA -0.312 4.038 4.350 -0.001 0.000 0.202 185 E C 0.521 176.481 176.600 -1.067 0.000 1.260 185 E CA 2.286 58.264 56.400 -0.704 0.000 2.208 185 E CB -0.877 28.562 29.700 -0.436 0.000 1.870 185 E HN 0.414 nan 8.360 nan 0.000 0.304 186 T N 0.684 114.814 114.554 -0.706 0.000 3.410 186 T HA 0.516 4.865 4.350 -0.001 0.000 0.328 186 T C -1.552 172.905 174.700 -0.405 0.000 1.567 186 T CA 0.489 62.192 62.100 -0.662 0.000 1.626 186 T CB -0.049 68.553 68.868 -0.444 0.000 0.939 186 T HN 0.368 nan 8.240 nan 0.000 0.656 187 T N 0.839 115.166 114.554 -0.379 0.000 4.266 187 T HA 0.413 4.763 4.350 -0.001 0.000 0.368 187 T C -0.846 173.909 174.700 0.091 0.000 0.992 187 T CA -0.628 61.395 62.100 -0.128 0.000 1.044 187 T CB 0.283 69.053 68.868 -0.164 0.000 1.150 187 T HN 0.369 nan 8.240 nan 0.000 0.470 188 I N 2.319 123.003 120.570 0.190 0.000 2.392 188 I HA 0.568 4.737 4.170 -0.001 0.000 0.295 188 I C -0.138 176.047 176.117 0.113 0.000 0.985 188 I CA -0.886 60.542 61.300 0.214 0.000 1.221 188 I CB 1.247 39.312 38.000 0.109 0.000 1.366 188 I HN 0.656 nan 8.210 nan 0.000 0.467 189 K N 8.393 128.831 120.400 0.063 0.000 2.316 189 K HA 0.431 4.751 4.320 -0.001 0.000 0.267 189 K C -1.541 174.960 176.600 -0.165 0.000 1.025 189 K CA -0.575 55.749 56.287 0.063 0.000 0.896 189 K CB 0.800 33.407 32.500 0.178 0.000 1.124 189 K HN 0.638 nan 8.250 nan 0.000 0.451 190 L N 4.673 125.670 121.223 -0.377 0.000 2.260 190 L HA 0.477 4.817 4.340 -0.001 0.000 0.289 190 L C 0.543 177.058 176.870 -0.593 0.000 1.057 190 L CA 0.152 54.571 54.840 -0.701 0.000 0.811 190 L CB 0.992 42.250 42.059 -1.335 0.000 1.184 190 L HN 1.051 nan 8.230 nan 0.000 0.429 191 G N 0.000 108.632 108.800 -0.280 0.000 5.446 191 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 191 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 191 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925