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 2fre_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNSNNRQSEY PVDPLFLDRW SPRAFDGSPX PKEHLLTILD AAHWAPSASN DATA SEQUENCE HQPWRFVYAH KDSEDWPLFV ELLXEGNQKW AKNASVLLFV ISRDHTISHE DATA SEQUENCE GEKKPSATHS FDAGAAWFSL AXQAHLLGYH AHGXGGIFKD RIVEKLDIPD DATA SEQUENCE GFKVEAGVAI GTLTDKSILP DDLAEREVPS KRVPLADVAF EGRFTGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 N N 1.683 120.376 118.700 -0.011 0.000 2.443 3 N HA 0.704 5.444 4.740 0.000 0.000 0.269 3 N C -1.218 174.281 175.510 -0.019 0.000 0.985 3 N CA -0.476 52.561 53.050 -0.021 0.000 0.921 3 N CB 2.081 40.551 38.487 -0.027 0.000 1.195 3 N HN 0.553 nan 8.380 nan 0.000 0.492 4 S N 1.391 117.075 115.700 -0.027 0.000 2.558 4 S HA 0.229 4.699 4.470 0.000 0.000 0.277 4 S C -0.479 174.085 174.600 -0.061 0.000 1.143 4 S CA -0.559 57.624 58.200 -0.029 0.000 0.865 4 S CB 0.734 63.931 63.200 -0.005 0.000 1.102 4 S HN 0.710 nan 8.310 nan 0.000 0.454 5 N N 2.970 121.622 118.700 -0.079 0.000 2.727 5 N HA -0.176 4.564 4.740 0.000 0.000 0.249 5 N C -0.160 175.218 175.510 -0.221 0.000 1.048 5 N CA 1.364 54.316 53.050 -0.162 0.000 0.714 5 N CB -1.651 36.728 38.487 -0.180 0.000 0.959 5 N HN 0.710 nan 8.380 nan 0.000 0.544 6 N N -2.051 116.554 118.700 -0.158 0.000 2.714 6 N HA -0.252 4.488 4.740 0.000 0.000 0.250 6 N C -0.569 174.859 175.510 -0.135 0.000 1.117 6 N CA 1.487 54.446 53.050 -0.152 0.000 0.719 6 N CB -0.684 37.684 38.487 -0.198 0.000 1.081 6 N HN 0.664 nan 8.380 nan 0.000 0.557 7 R N 0.100 120.535 120.500 -0.108 0.000 2.854 7 R HA 0.508 4.848 4.340 0.000 0.000 0.271 7 R C -0.250 176.020 176.300 -0.051 0.000 0.994 7 R CA -0.569 55.486 56.100 -0.076 0.000 0.945 7 R CB 1.996 32.257 30.300 -0.065 0.000 1.194 7 R HN 0.125 nan 8.270 nan 0.000 0.476 8 Q N 1.279 121.055 119.800 -0.040 0.000 2.304 8 Q HA 0.339 4.679 4.340 0.000 0.000 0.270 8 Q C -1.265 174.717 176.000 -0.030 0.000 1.035 8 Q CA -0.549 55.232 55.803 -0.036 0.000 0.781 8 Q CB 1.942 30.653 28.738 -0.044 0.000 1.261 8 Q HN 0.739 nan 8.270 nan 0.000 0.444 9 S N 2.281 117.966 115.700 -0.024 0.000 2.646 9 S HA 0.291 4.762 4.470 0.000 0.000 0.276 9 S C 0.376 174.933 174.600 -0.072 0.000 1.222 9 S CA -0.456 57.733 58.200 -0.018 0.000 1.014 9 S CB 1.506 64.716 63.200 0.018 0.000 0.991 9 S HN 0.806 nan 8.310 nan 0.000 0.533 10 E N 0.121 120.261 120.200 -0.101 0.000 2.170 10 E HA 0.082 4.432 4.350 0.000 0.000 0.191 10 E C -0.590 175.657 176.600 -0.590 0.000 0.981 10 E CA 0.830 57.030 56.400 -0.333 0.000 0.830 10 E CB 0.058 29.545 29.700 -0.354 0.000 0.775 10 E HN 0.699 nan 8.360 nan 0.000 0.470 11 Y N -0.531 119.749 120.300 -0.033 0.000 2.562 11 Y HA 0.274 4.824 4.550 0.001 0.000 0.343 11 Y C -2.152 173.734 175.900 -0.023 0.000 1.025 11 Y CA -3.026 55.055 58.100 -0.032 0.000 1.082 11 Y CB 1.106 39.537 38.460 -0.047 0.000 1.264 11 Y HN -0.169 nan 8.280 nan 0.000 0.478 12 P HA 0.041 nan 4.420 nan 0.000 0.230 12 P C -0.312 177.037 177.300 0.081 0.000 1.791 12 P CA 0.092 63.238 63.100 0.076 0.000 1.020 12 P CB -0.658 31.078 31.700 0.060 0.000 1.977 13 V N -1.007 118.960 119.914 0.088 0.000 2.963 13 V HA 0.206 4.326 4.120 0.000 0.000 0.306 13 V C 0.592 176.789 176.094 0.172 0.000 1.077 13 V CA -0.572 61.795 62.300 0.111 0.000 1.124 13 V CB 0.462 32.338 31.823 0.088 0.000 0.987 13 V HN 0.206 nan 8.190 nan 0.000 0.487 14 D N 4.828 125.392 120.400 0.274 0.000 2.493 14 D HA 0.082 4.723 4.640 0.000 0.000 0.240 14 D C -1.434 174.974 176.300 0.181 0.000 1.142 14 D CA -1.037 53.091 54.000 0.212 0.000 0.872 14 D CB 1.813 42.735 40.800 0.202 0.000 1.173 14 D HN 0.553 nan 8.370 nan 0.000 0.467 15 P HA -0.099 nan 4.420 nan 0.000 0.225 15 P C 1.835 179.133 177.300 -0.004 0.000 1.148 15 P CA 0.516 63.646 63.100 0.050 0.000 0.779 15 P CB 0.234 31.951 31.700 0.029 0.000 0.780 16 L N -1.859 119.308 121.223 -0.094 0.000 2.081 16 L HA -0.181 4.159 4.340 0.000 0.000 0.212 16 L C 2.374 179.040 176.870 -0.341 0.000 1.080 16 L CA 1.531 56.216 54.840 -0.258 0.000 0.754 16 L CB -1.039 40.792 42.059 -0.380 0.000 0.893 16 L HN -0.097 nan 8.230 nan 0.000 0.433 17 F N -0.708 119.237 119.950 -0.008 0.000 2.293 17 F HA -0.134 4.393 4.527 0.000 0.000 0.300 17 F C 2.120 177.921 175.800 0.002 0.000 1.086 17 F CA 0.883 58.899 58.000 0.026 0.000 1.375 17 F CB -0.374 38.645 39.000 0.031 0.000 1.045 17 F HN -0.032 nan 8.300 nan 0.000 0.516 18 L N -0.900 120.398 121.223 0.126 0.000 2.249 18 L HA -0.045 4.296 4.340 0.000 0.000 0.207 18 L C 1.637 178.506 176.870 -0.001 0.000 1.090 18 L CA 0.684 55.557 54.840 0.056 0.000 0.802 18 L CB -0.476 41.605 42.059 0.037 0.000 0.947 18 L HN -0.031 nan 8.230 nan 0.000 0.453 19 D N 0.075 120.448 120.400 -0.046 0.000 2.234 19 D HA -0.077 4.563 4.640 0.000 0.000 0.205 19 D C 1.263 177.525 176.300 -0.064 0.000 0.962 19 D CA 0.549 54.539 54.000 -0.017 0.000 0.855 19 D CB 0.039 40.875 40.800 0.060 0.000 0.951 19 D HN 0.040 nan 8.370 nan 0.000 0.500 20 R N 1.430 121.710 120.500 -0.367 0.000 2.370 20 R HA 0.130 4.470 4.340 0.000 0.000 0.309 20 R C -0.554 175.854 176.300 0.180 0.000 1.059 20 R CA -0.013 55.908 56.100 -0.297 0.000 0.981 20 R CB 0.259 30.314 30.300 -0.408 0.000 0.972 20 R HN 0.108 nan 8.270 nan 0.000 0.437 21 W N 1.545 122.861 121.300 0.026 0.000 2.961 21 W HA 0.342 5.003 4.660 0.001 0.000 0.368 21 W C -1.820 174.747 176.519 0.081 0.000 1.213 21 W CA -1.086 56.283 57.345 0.040 0.000 1.173 21 W CB 0.547 30.018 29.460 0.018 0.000 1.487 21 W HN 0.305 nan 8.180 nan 0.000 0.585 22 S N 3.572 119.178 115.700 -0.157 0.000 2.328 22 S HA 0.341 4.811 4.470 0.000 0.000 0.204 22 S C -2.213 171.963 174.600 -0.707 0.000 1.475 22 S CA -0.922 56.994 58.200 -0.474 0.000 1.148 22 S CB 0.513 63.344 63.200 -0.615 0.000 1.077 22 S HN 0.135 nan 8.310 nan 0.000 0.479 23 P HA 0.345 nan 4.420 nan 0.000 0.275 23 P C 0.038 176.929 177.300 -0.683 0.000 1.266 23 P CA -0.528 61.920 63.100 -1.087 0.000 0.793 23 P CB 1.165 31.962 31.700 -1.505 0.000 1.074 24 R N -0.658 119.383 120.500 -0.765 0.000 2.394 24 R HA 0.296 4.636 4.340 0.000 0.000 0.220 24 R C 0.573 176.534 176.300 -0.566 0.000 0.887 24 R CA -0.081 55.512 56.100 -0.844 0.000 1.034 24 R CB 0.417 30.078 30.300 -1.066 0.000 1.179 24 R HN 0.443 nan 8.270 nan 0.000 0.561 25 A N 1.872 124.342 122.820 -0.584 0.000 2.415 25 A HA 0.447 4.767 4.320 0.000 0.000 0.309 25 A C -0.842 176.494 177.584 -0.413 0.000 1.356 25 A CA 0.007 51.852 52.037 -0.319 0.000 0.998 25 A CB -0.343 18.546 19.000 -0.184 0.000 1.145 25 A HN 0.033 nan 8.150 nan 0.000 0.545 26 F N 1.150 121.160 119.950 0.099 0.000 2.507 26 F HA 0.345 4.873 4.527 0.001 0.000 0.327 26 F C 1.172 177.028 175.800 0.093 0.000 1.068 26 F CA -0.971 57.093 58.000 0.106 0.000 0.965 26 F CB 1.800 40.892 39.000 0.155 0.000 1.192 26 F HN 0.650 nan 8.300 nan 0.000 0.476 27 D N -0.320 120.258 120.400 0.297 0.000 2.340 27 D HA 0.116 4.756 4.640 0.000 0.000 0.220 27 D C 1.629 178.003 176.300 0.124 0.000 1.039 27 D CA 0.711 54.814 54.000 0.171 0.000 0.866 27 D CB -0.011 40.873 40.800 0.140 0.000 0.913 27 D HN 0.797 nan 8.370 nan 0.000 0.523 28 G N 0.564 109.440 108.800 0.127 0.000 2.168 28 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 28 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 28 G C 0.432 175.312 174.900 -0.033 0.000 0.977 28 G CA 0.715 45.835 45.100 0.033 0.000 0.659 28 G HN 0.858 nan 8.290 nan 0.000 0.533 29 S N 1.048 116.753 115.700 0.008 0.000 2.579 29 S HA 0.616 5.086 4.470 0.000 0.000 0.275 29 S C -1.124 173.444 174.600 -0.053 0.000 1.345 29 S CA -0.521 57.674 58.200 -0.008 0.000 1.031 29 S CB 1.787 65.014 63.200 0.046 0.000 0.892 29 S HN 0.359 nan 8.310 nan 0.000 0.529 33 K N 0.768 121.064 120.400 -0.172 0.000 2.074 33 K HA -0.190 4.130 4.320 0.000 0.000 0.209 33 K C 1.467 178.054 176.600 -0.021 0.000 1.048 33 K CA 1.700 57.925 56.287 -0.103 0.000 0.926 33 K CB 0.105 32.519 32.500 -0.145 0.000 0.713 33 K HN 0.742 nan 8.250 nan 0.000 0.444 34 E N 0.311 120.487 120.200 -0.039 0.000 2.150 34 E HA -0.172 4.178 4.350 0.000 0.000 0.193 34 E C 1.778 178.447 176.600 0.114 0.000 0.985 34 E CA 0.823 57.237 56.400 0.023 0.000 0.814 34 E CB 0.018 29.736 29.700 0.031 0.000 0.752 34 E HN 0.527 nan 8.360 nan 0.000 0.466 35 H N -0.296 118.772 119.070 -0.004 0.000 2.321 35 H HA -0.140 4.416 4.556 0.000 0.000 0.300 35 H C 2.303 177.591 175.328 -0.066 0.000 1.087 35 H CA 1.017 57.073 56.048 0.013 0.000 1.319 35 H CB 0.122 29.945 29.762 0.101 0.000 1.379 35 H HN 0.175 nan 8.280 nan 0.000 0.501 36 L N 1.139 122.369 121.223 0.011 0.000 2.046 36 L HA -0.154 4.186 4.340 0.000 0.000 0.208 36 L C 2.057 178.802 176.870 -0.208 0.000 1.077 36 L CA 1.310 56.046 54.840 -0.173 0.000 0.747 36 L CB -0.573 41.312 42.059 -0.288 0.000 0.896 36 L HN 0.227 nan 8.230 nan 0.000 0.432 37 L N -1.285 119.854 121.223 -0.140 0.000 2.083 37 L HA -0.203 4.138 4.340 0.000 0.000 0.209 37 L C 2.302 179.117 176.870 -0.092 0.000 1.083 37 L CA 1.617 56.377 54.840 -0.133 0.000 0.752 37 L CB -1.066 40.955 42.059 -0.064 0.000 0.899 37 L HN 0.279 nan 8.230 nan 0.000 0.433 38 T N 0.176 114.706 114.554 -0.040 0.000 2.746 38 T HA -0.130 4.220 4.350 0.000 0.000 0.267 38 T C 1.928 176.594 174.700 -0.057 0.000 1.039 38 T CA 1.252 63.340 62.100 -0.020 0.000 1.142 38 T CB -0.167 68.703 68.868 0.003 0.000 0.866 38 T HN 0.180 nan 8.240 nan 0.000 0.444 39 I N 0.801 121.312 120.570 -0.100 0.000 2.163 39 I HA -0.152 4.019 4.170 0.000 0.000 0.243 39 I C 2.198 178.186 176.117 -0.214 0.000 1.085 39 I CA 1.351 62.563 61.300 -0.147 0.000 1.347 39 I CB -0.351 37.549 38.000 -0.167 0.000 1.044 39 I HN 0.198 nan 8.210 nan 0.000 0.408 40 L N -0.129 120.923 121.223 -0.286 0.000 2.217 40 L HA -0.182 4.159 4.340 0.000 0.000 0.211 40 L C 2.153 178.880 176.870 -0.239 0.000 1.107 40 L CA 0.856 55.442 54.840 -0.423 0.000 0.783 40 L CB -0.641 41.144 42.059 -0.457 0.000 0.919 40 L HN 0.279 nan 8.230 nan 0.000 0.442 41 D N 0.564 120.892 120.400 -0.120 0.000 2.097 41 D HA -0.162 4.478 4.640 0.000 0.000 0.195 41 D C 2.195 178.692 176.300 0.329 0.000 0.989 41 D CA 1.472 55.485 54.000 0.021 0.000 0.827 41 D CB 0.202 41.042 40.800 0.067 0.000 0.966 41 D HN 0.208 nan 8.370 nan 0.000 0.456 42 A N 0.807 123.727 122.820 0.166 0.000 1.883 42 A HA -0.075 4.245 4.320 0.000 0.000 0.217 42 A C 2.427 180.072 177.584 0.102 0.000 1.186 42 A CA 2.731 54.865 52.037 0.163 0.000 0.624 42 A CB -1.166 17.843 19.000 0.014 0.000 0.822 42 A HN 0.311 nan 8.150 nan 0.000 0.444 43 A N -0.037 122.738 122.820 -0.075 0.000 1.917 43 A HA -0.239 4.081 4.320 0.000 0.000 0.219 43 A C 1.955 179.388 177.584 -0.251 0.000 1.182 43 A CA 2.065 53.976 52.037 -0.210 0.000 0.633 43 A CB -1.139 17.590 19.000 -0.453 0.000 0.819 43 A HN 1.007 nan 8.150 nan 0.000 0.448 44 H N -4.722 114.233 119.070 -0.191 0.000 2.555 44 H HA 0.001 4.557 4.556 0.000 0.000 0.269 44 H C 1.390 176.694 175.328 -0.041 0.000 0.988 44 H CA 0.509 56.518 56.048 -0.065 0.000 1.178 44 H CB -0.257 29.609 29.762 0.173 0.000 1.373 44 H HN 0.617 nan 8.280 nan 0.000 0.588 45 W N 1.658 122.924 121.300 -0.056 0.000 3.180 45 W HA 0.401 5.061 4.660 0.000 0.000 0.254 45 W C 0.921 177.433 176.519 -0.013 0.000 1.318 45 W CA 0.049 57.351 57.345 -0.072 0.000 1.608 45 W CB 0.211 29.663 29.460 -0.012 0.000 1.124 45 W HN 0.255 nan 8.180 nan 0.000 0.694 46 A N 2.403 125.249 122.820 0.044 0.000 2.492 46 A HA 0.163 4.484 4.320 0.000 0.000 0.236 46 A C -1.737 176.038 177.584 0.318 0.000 1.078 46 A CA -0.844 51.219 52.037 0.044 0.000 0.773 46 A CB -0.525 18.291 19.000 -0.307 0.000 1.023 46 A HN -0.057 nan 8.150 nan 0.000 0.504 47 P HA 0.371 nan 4.420 nan 0.000 0.276 47 P C -0.633 176.914 177.300 0.413 0.000 1.244 47 P CA -0.101 63.180 63.100 0.301 0.000 0.801 47 P CB 1.271 33.091 31.700 0.200 0.000 1.006 48 S N -0.662 115.216 115.700 0.296 0.000 2.570 48 S HA 0.665 5.135 4.470 0.000 0.000 0.270 48 S C -0.593 174.064 174.600 0.094 0.000 1.149 48 S CA -1.006 57.325 58.200 0.220 0.000 0.837 48 S CB 0.986 64.215 63.200 0.050 0.000 1.124 48 S HN 0.605 nan 8.310 nan 0.000 0.465 49 A N 1.397 124.270 122.820 0.089 0.000 2.567 49 A HA 0.520 4.840 4.320 0.000 0.000 0.240 49 A C 1.189 178.653 177.584 -0.200 0.000 1.053 49 A CA 0.484 52.521 52.037 -0.000 0.000 0.755 49 A CB -1.217 17.810 19.000 0.045 0.000 0.978 49 A HN 1.993 nan 8.150 nan 0.000 0.507 50 S N 1.222 116.781 115.700 -0.235 0.000 3.319 50 S HA -0.265 4.205 4.470 0.000 0.000 0.319 50 S C 0.804 175.187 174.600 -0.362 0.000 1.236 50 S CA 1.406 59.369 58.200 -0.395 0.000 0.964 50 S CB -1.844 60.886 63.200 -0.784 0.000 1.040 50 S HN 1.898 nan 8.310 nan 0.000 0.620 51 N N 0.125 118.715 118.700 -0.184 0.000 2.708 51 N HA -0.228 4.512 4.740 0.000 0.000 0.249 51 N C 0.310 175.744 175.510 -0.127 0.000 1.097 51 N CA 1.377 54.365 53.050 -0.103 0.000 0.710 51 N CB -1.123 37.337 38.487 -0.046 0.000 1.032 51 N HN 0.717 nan 8.380 nan 0.000 0.551 52 H N 0.273 119.261 119.070 -0.136 0.000 2.456 52 H HA -0.002 4.555 4.556 0.000 0.000 0.296 52 H C 0.556 175.664 175.328 -0.367 0.000 1.079 52 H CA 1.576 57.502 56.048 -0.203 0.000 1.322 52 H CB 0.057 29.709 29.762 -0.183 0.000 1.388 52 H HN 0.542 nan 8.280 nan 0.000 0.538 53 Q N -0.577 118.934 119.800 -0.481 0.000 2.453 53 Q HA -0.129 4.212 4.340 0.000 0.000 0.330 53 Q C -1.906 173.394 176.000 -1.166 0.000 1.417 53 Q CA 0.305 55.416 55.803 -1.154 0.000 0.902 53 Q CB -0.796 27.602 28.738 -0.567 0.000 1.154 53 Q HN 0.472 nan 8.270 nan 0.000 0.395 54 P HA -0.108 nan 4.420 nan 0.000 0.241 54 P C -0.112 177.027 177.300 -0.269 0.000 1.191 54 P CA 0.567 63.405 63.100 -0.436 0.000 0.771 54 P CB -0.115 31.463 31.700 -0.203 0.000 0.929 55 W N 1.785 123.082 121.300 -0.006 0.000 2.170 55 W HA 0.473 5.133 4.660 0.001 0.000 0.336 55 W C 0.174 176.510 176.519 -0.305 0.000 1.283 55 W CA -0.604 56.639 57.345 -0.169 0.000 1.224 55 W CB -0.062 29.273 29.460 -0.209 0.000 1.132 55 W HN -0.257 nan 8.180 nan 0.000 0.571 56 R N 2.101 122.479 120.500 -0.203 0.000 2.771 56 R HA 0.568 4.908 4.340 0.000 0.000 0.274 56 R C -1.764 174.223 176.300 -0.521 0.000 0.987 56 R CA -1.415 54.522 56.100 -0.271 0.000 0.908 56 R CB 1.590 31.886 30.300 -0.007 0.000 1.213 56 R HN 0.553 nan 8.270 nan 0.000 0.468 57 F N 0.129 120.246 119.950 0.278 0.000 2.507 57 F HA 0.446 4.973 4.527 0.000 0.000 0.328 57 F C -0.000 175.977 175.800 0.295 0.000 1.136 57 F CA -1.024 57.141 58.000 0.277 0.000 0.930 57 F CB 1.940 41.093 39.000 0.254 0.000 1.166 57 F HN -0.049 nan 8.300 nan 0.000 0.436 58 V N 4.362 124.544 119.914 0.448 0.000 2.384 58 V HA 0.491 4.611 4.120 0.000 0.000 0.287 58 V C -0.894 175.511 176.094 0.518 0.000 1.020 58 V CA -0.902 61.625 62.300 0.377 0.000 0.850 58 V CB 1.017 33.020 31.823 0.300 0.000 0.987 58 V HN 0.663 nan 8.190 nan 0.000 0.436 59 Y N 2.835 123.321 120.300 0.311 0.000 2.576 59 Y HA 0.971 5.521 4.550 0.000 0.000 0.346 59 Y C -0.384 175.399 175.900 -0.194 0.000 1.018 59 Y CA -1.449 56.720 58.100 0.114 0.000 1.050 59 Y CB 2.005 40.470 38.460 0.009 0.000 1.280 59 Y HN 0.709 nan 8.280 nan 0.000 0.474 60 A N 1.533 124.201 122.820 -0.253 0.000 2.486 60 A HA 0.634 4.954 4.320 0.000 0.000 0.300 60 A C -1.907 175.670 177.584 -0.011 0.000 1.048 60 A CA -0.834 51.003 52.037 -0.334 0.000 0.696 60 A CB 0.668 19.059 19.000 -1.015 0.000 1.278 60 A HN 0.951 nan 8.150 nan 0.000 0.405 61 H N 0.624 119.720 119.070 0.045 0.000 2.551 61 H HA 0.317 4.874 4.556 0.000 0.000 0.358 61 H C 1.296 176.451 175.328 -0.288 0.000 1.151 61 H CA 0.351 56.356 56.048 -0.070 0.000 1.374 61 H CB 1.329 31.029 29.762 -0.105 0.000 1.473 61 H HN 0.805 nan 8.280 nan 0.000 0.574 62 K N 1.044 121.009 120.400 -0.726 0.000 2.160 62 K HA -0.173 4.147 4.320 0.000 0.000 0.206 62 K C 0.788 176.915 176.600 -0.789 0.000 1.047 62 K CA 1.692 57.010 56.287 -1.615 0.000 0.930 62 K CB 0.037 31.744 32.500 -1.323 0.000 0.720 62 K HN 0.760 nan 8.250 nan 0.000 0.450 63 D N 0.017 120.199 120.400 -0.362 0.000 2.346 63 D HA -0.052 4.588 4.640 0.000 0.000 0.248 63 D C -0.142 176.101 176.300 -0.095 0.000 1.173 63 D CA 0.095 53.975 54.000 -0.199 0.000 0.878 63 D CB 0.089 40.796 40.800 -0.155 0.000 0.919 63 D HN -0.062 nan 8.370 nan 0.000 0.513 64 S N -0.077 115.600 115.700 -0.039 0.000 2.578 64 S HA 0.129 4.599 4.470 0.000 0.000 0.283 64 S C 1.332 175.974 174.600 0.071 0.000 1.195 64 S CA -0.646 57.575 58.200 0.035 0.000 1.050 64 S CB 1.301 64.540 63.200 0.066 0.000 1.012 64 S HN 0.268 nan 8.310 nan 0.000 0.511 65 E N 2.229 122.456 120.200 0.046 0.000 2.160 65 E HA -0.209 4.141 4.350 0.000 0.000 0.195 65 E C 0.165 176.823 176.600 0.096 0.000 0.991 65 E CA 1.370 57.806 56.400 0.059 0.000 0.810 65 E CB -0.261 29.460 29.700 0.035 0.000 0.742 65 E HN 0.627 nan 8.360 nan 0.000 0.466 66 D N -0.187 120.267 120.400 0.091 0.000 2.349 66 D HA -0.066 4.574 4.640 0.000 0.000 0.215 66 D C 1.289 177.712 176.300 0.205 0.000 1.016 66 D CA 0.045 54.127 54.000 0.137 0.000 0.870 66 D CB -0.352 40.488 40.800 0.068 0.000 0.917 66 D HN 0.376 nan 8.370 nan 0.000 0.524 67 W N 2.194 123.483 121.300 -0.018 0.000 2.318 67 W HA -0.142 4.518 4.660 0.000 0.000 0.313 67 W C -1.215 175.364 176.519 0.099 0.000 1.221 67 W CA 1.252 58.600 57.345 0.005 0.000 1.266 67 W CB -0.999 28.447 29.460 -0.023 0.000 1.150 67 W HN 0.052 nan 8.180 nan 0.000 0.496 68 P HA -0.212 nan 4.420 nan 0.000 0.215 68 P C 1.811 179.125 177.300 0.024 0.000 1.153 68 P CA 1.582 64.722 63.100 0.067 0.000 0.853 68 P CB -0.517 31.245 31.700 0.103 0.000 0.788 69 L N -1.440 119.842 121.223 0.098 0.000 2.017 69 L HA -0.131 4.210 4.340 0.000 0.000 0.208 69 L C 2.169 179.091 176.870 0.086 0.000 1.073 69 L CA 1.946 56.841 54.840 0.091 0.000 0.745 69 L CB -1.542 40.603 42.059 0.142 0.000 0.894 69 L HN -0.185 nan 8.230 nan 0.000 0.432 70 F N -0.845 119.045 119.950 -0.101 0.000 2.126 70 F HA -0.186 4.341 4.527 0.000 0.000 0.299 70 F C 2.470 178.132 175.800 -0.230 0.000 1.096 70 F CA 1.615 59.554 58.000 -0.101 0.000 1.255 70 F CB -1.096 37.783 39.000 -0.202 0.000 0.997 70 F HN -0.083 nan 8.300 nan 0.000 0.479 71 V N 0.558 120.315 119.914 -0.263 0.000 2.427 71 V HA -0.266 3.855 4.120 0.000 0.000 0.248 71 V C 2.256 178.278 176.094 -0.119 0.000 1.051 71 V CA 2.091 64.207 62.300 -0.308 0.000 1.048 71 V CB -0.856 30.741 31.823 -0.376 0.000 0.666 71 V HN 0.466 nan 8.190 nan 0.000 0.456 72 E N 0.342 120.505 120.200 -0.061 0.000 2.347 72 E HA -0.127 4.223 4.350 0.000 0.000 0.196 72 E C 1.859 178.495 176.600 0.060 0.000 1.008 72 E CA 0.857 57.250 56.400 -0.012 0.000 0.852 72 E CB -0.278 29.400 29.700 -0.035 0.000 0.783 72 E HN 0.574 nan 8.360 nan 0.000 0.505 73 L N 1.128 122.381 121.223 0.049 0.000 2.610 73 L HA 0.150 4.490 4.340 0.000 0.000 0.232 73 L C 0.940 177.934 176.870 0.208 0.000 1.149 73 L CA 0.038 54.948 54.840 0.116 0.000 0.872 73 L CB -0.210 41.775 42.059 -0.124 0.000 0.992 73 L HN 0.169 nan 8.230 nan 0.000 0.447 77 G N 1.402 110.203 108.800 0.001 0.000 2.422 77 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 77 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 77 G C 1.315 176.248 174.900 0.055 0.000 1.140 77 G CA 1.190 46.325 45.100 0.058 0.000 0.775 77 G HN 0.269 nan 8.290 nan 0.000 0.545 78 N N -0.130 118.506 118.700 -0.106 0.000 2.207 78 N HA -0.046 4.694 4.740 0.000 0.000 0.182 78 N C 2.313 177.375 175.510 -0.748 0.000 1.020 78 N CA 0.557 53.334 53.050 -0.455 0.000 0.858 78 N CB -0.082 38.189 38.487 -0.360 0.000 0.991 78 N HN 0.332 nan 8.380 nan 0.000 0.427 79 Q N 1.254 120.830 119.800 -0.373 0.000 2.112 79 Q HA -0.192 4.149 4.340 0.000 0.000 0.206 79 Q C 1.619 177.480 176.000 -0.232 0.000 0.987 79 Q CA 1.321 56.951 55.803 -0.287 0.000 0.858 79 Q CB -0.123 28.539 28.738 -0.128 0.000 0.905 79 Q HN 0.339 nan 8.270 nan 0.000 0.420 80 K N -0.024 120.301 120.400 -0.124 0.000 2.127 80 K HA -0.195 4.125 4.320 0.000 0.000 0.208 80 K C 1.936 178.607 176.600 0.118 0.000 1.047 80 K CA 1.929 58.236 56.287 0.034 0.000 0.927 80 K CB -0.181 32.398 32.500 0.130 0.000 0.716 80 K HN 0.585 nan 8.250 nan 0.000 0.450 81 W N -1.693 119.632 121.300 0.043 0.000 2.893 81 W HA 0.374 5.035 4.660 0.001 0.000 0.253 81 W C 1.650 178.251 176.519 0.137 0.000 1.171 81 W CA 0.325 57.712 57.345 0.070 0.000 1.480 81 W CB -0.407 29.067 29.460 0.024 0.000 0.963 81 W HN -0.074 nan 8.180 nan 0.000 0.637 82 A N 2.914 125.392 122.820 -0.569 0.000 2.067 82 A HA -0.191 4.130 4.320 0.000 0.000 0.219 82 A C 2.114 179.640 177.584 -0.096 0.000 1.158 82 A CA 1.955 53.707 52.037 -0.475 0.000 0.661 82 A CB -0.812 17.580 19.000 -1.015 0.000 0.801 82 A HN 0.445 nan 8.150 nan 0.000 0.452 83 K N -0.325 120.043 120.400 -0.054 0.000 2.360 83 K HA -0.088 4.232 4.320 0.000 0.000 0.201 83 K C 0.688 177.515 176.600 0.377 0.000 1.046 83 K CA 1.723 58.096 56.287 0.144 0.000 0.945 83 K CB -0.449 32.107 32.500 0.093 0.000 0.750 83 K HN 0.545 nan 8.250 nan 0.000 0.464 84 N N 0.528 119.409 118.700 0.303 0.000 2.236 84 N HA 0.134 4.874 4.740 0.000 0.000 0.196 84 N C -0.187 175.496 175.510 0.288 0.000 1.114 84 N CA -0.296 52.929 53.050 0.291 0.000 0.859 84 N CB 0.692 39.340 38.487 0.269 0.000 0.982 84 N HN 0.272 nan 8.380 nan 0.000 0.493 85 A N 0.057 123.030 122.820 0.256 0.000 2.386 85 A HA 0.240 4.561 4.320 0.000 0.000 0.246 85 A C 1.186 178.749 177.584 -0.035 0.000 1.089 85 A CA -0.142 51.850 52.037 -0.075 0.000 0.790 85 A CB 0.359 19.171 19.000 -0.314 0.000 1.042 85 A HN 0.170 nan 8.150 nan 0.000 0.497 86 S N -1.152 114.437 115.700 -0.186 0.000 2.425 86 S HA 0.149 4.620 4.470 0.000 0.000 0.225 86 S C 0.395 174.861 174.600 -0.224 0.000 1.024 86 S CA 0.806 58.872 58.200 -0.222 0.000 0.951 86 S CB -0.016 63.061 63.200 -0.207 0.000 0.796 86 S HN 0.522 nan 8.310 nan 0.000 0.498 87 V N 1.589 121.431 119.914 -0.120 0.000 2.841 87 V HA 0.502 4.622 4.120 0.000 0.000 0.310 87 V C -1.075 175.052 176.094 0.055 0.000 1.090 87 V CA -0.710 61.554 62.300 -0.061 0.000 0.930 87 V CB 2.098 33.734 31.823 -0.310 0.000 1.014 87 V HN 0.183 nan 8.190 nan 0.000 0.425 88 L N 5.356 126.635 121.223 0.092 0.000 2.386 88 L HA 0.824 5.165 4.340 0.000 0.000 0.271 88 L C -1.049 175.785 176.870 -0.059 0.000 0.993 88 L CA -0.653 54.116 54.840 -0.118 0.000 0.819 88 L CB 1.903 43.773 42.059 -0.314 0.000 1.294 88 L HN 0.650 nan 8.230 nan 0.000 0.414 89 L N -0.357 120.744 121.223 -0.204 0.000 2.479 89 L HA 0.722 5.062 4.340 0.000 0.000 0.255 89 L C -1.616 174.975 176.870 -0.465 0.000 1.026 89 L CA -0.531 54.269 54.840 -0.066 0.000 0.842 89 L CB 1.711 43.861 42.059 0.151 0.000 1.444 89 L HN 0.188 nan 8.230 nan 0.000 0.409 90 F N 0.504 120.581 119.950 0.212 0.000 2.482 90 F HA 0.733 5.260 4.527 0.000 0.000 0.331 90 F C -0.050 175.861 175.800 0.185 0.000 1.115 90 F CA -0.969 57.100 58.000 0.114 0.000 0.955 90 F CB 2.237 41.241 39.000 0.006 0.000 1.136 90 F HN 0.271 nan 8.300 nan 0.000 0.452 91 V N 5.199 125.299 119.914 0.310 0.000 2.461 91 V HA 0.401 4.521 4.120 0.000 0.000 0.275 91 V C 0.092 176.300 176.094 0.190 0.000 1.047 91 V CA -0.389 62.075 62.300 0.273 0.000 0.955 91 V CB 1.068 33.057 31.823 0.277 0.000 0.988 91 V HN 0.566 nan 8.190 nan 0.000 0.471 92 I N 3.862 124.508 120.570 0.125 0.000 2.785 92 I HA 0.630 4.801 4.170 0.000 0.000 0.302 92 I C -0.165 176.051 176.117 0.165 0.000 1.069 92 I CA -0.211 61.179 61.300 0.150 0.000 1.045 92 I CB 2.612 40.697 38.000 0.141 0.000 1.236 92 I HN 0.720 nan 8.210 nan 0.000 0.429 93 S N 4.019 119.846 115.700 0.211 0.000 2.548 93 S HA 0.593 5.063 4.470 0.000 0.000 0.286 93 S C -0.736 173.871 174.600 0.012 0.000 1.098 93 S CA -0.972 57.339 58.200 0.185 0.000 0.930 93 S CB 2.012 65.393 63.200 0.302 0.000 1.070 93 S HN 0.632 nan 8.310 nan 0.000 0.480 94 R N 1.086 121.428 120.500 -0.264 0.000 2.248 94 R HA 0.200 4.540 4.340 0.000 0.000 0.328 94 R C -0.006 175.832 176.300 -0.769 0.000 1.067 94 R CA -0.208 55.352 56.100 -0.899 0.000 0.924 94 R CB 0.276 29.995 30.300 -0.968 0.000 1.013 94 R HN 0.875 nan 8.270 nan 0.000 0.454 95 D N 3.494 123.408 120.400 -0.809 0.000 2.328 95 D HA -0.052 4.588 4.640 0.000 0.000 0.226 95 D C 0.004 176.024 176.300 -0.466 0.000 1.066 95 D CA 0.447 53.846 54.000 -1.001 0.000 0.861 95 D CB 0.087 40.444 40.800 -0.738 0.000 0.912 95 D HN 0.647 nan 8.370 nan 0.000 0.521 96 H N -2.500 116.285 119.070 -0.476 0.000 2.981 96 H HA 0.572 5.128 4.556 0.000 0.000 0.327 96 H C -1.033 174.097 175.328 -0.330 0.000 1.342 96 H CA -0.644 55.212 56.048 -0.321 0.000 1.123 96 H CB 0.783 30.386 29.762 -0.265 0.000 1.851 96 H HN -0.000 nan 8.280 nan 0.000 0.531 97 T N -0.772 113.656 114.554 -0.209 0.000 2.887 97 T HA 0.736 5.086 4.350 0.000 0.000 0.292 97 T C -0.336 174.340 174.700 -0.040 0.000 1.087 97 T CA -0.908 61.036 62.100 -0.261 0.000 1.009 97 T CB 1.812 70.448 68.868 -0.386 0.000 1.203 97 T HN 0.550 nan 8.240 nan 0.000 0.518 98 I N 1.929 122.474 120.570 -0.042 0.000 2.569 98 I HA 0.404 4.574 4.170 0.000 0.000 0.290 98 I C 0.526 176.639 176.117 -0.007 0.000 1.088 98 I CA -1.035 60.266 61.300 0.003 0.000 1.047 98 I CB 2.514 40.529 38.000 0.026 0.000 1.237 98 I HN 0.971 nan 8.210 nan 0.000 0.421 99 S N 3.965 119.670 115.700 0.009 0.000 2.608 99 S HA 0.100 4.570 4.470 0.000 0.000 0.261 99 S C 1.286 175.917 174.600 0.052 0.000 1.314 99 S CA -0.161 58.062 58.200 0.039 0.000 0.992 99 S CB 0.772 64.000 63.200 0.045 0.000 0.935 99 S HN 0.793 nan 8.310 nan 0.000 0.564 100 H N 0.899 119.970 119.070 0.002 0.000 2.357 100 H HA -0.125 4.431 4.556 0.000 0.000 0.296 100 H C 1.242 176.571 175.328 0.002 0.000 1.108 100 H CA 2.467 58.517 56.048 0.003 0.000 1.273 100 H CB -0.085 29.680 29.762 0.005 0.000 1.367 100 H HN 0.847 nan 8.280 nan 0.000 0.498 101 E N -0.977 119.279 120.200 0.094 0.000 2.489 101 E HA 0.115 4.465 4.350 0.000 0.000 0.193 101 E C 0.973 177.569 176.600 -0.007 0.000 1.057 101 E CA 0.326 56.755 56.400 0.048 0.000 0.866 101 E CB 0.447 30.202 29.700 0.091 0.000 0.916 101 E HN 0.710 nan 8.360 nan 0.000 0.500 102 G N 1.508 110.295 108.800 -0.021 0.000 2.144 102 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 102 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 102 G C -0.190 174.700 174.900 -0.017 0.000 0.988 102 G CA -0.436 44.648 45.100 -0.027 0.000 0.659 102 G HN 0.114 nan 8.290 nan 0.000 0.522 103 E N 0.740 120.937 120.200 -0.005 0.000 2.152 103 E HA 0.288 4.638 4.350 0.000 0.000 0.285 103 E C 0.352 176.946 176.600 -0.010 0.000 1.043 103 E CA -0.394 56.001 56.400 -0.008 0.000 0.839 103 E CB 1.446 31.146 29.700 0.001 0.000 1.069 103 E HN 0.482 nan 8.360 nan 0.000 0.399 104 K N 3.149 123.535 120.400 -0.024 0.000 2.276 104 K HA 0.127 4.447 4.320 0.000 0.000 0.283 104 K C -0.268 176.319 176.600 -0.021 0.000 1.044 104 K CA -0.235 56.036 56.287 -0.026 0.000 0.944 104 K CB 0.710 33.155 32.500 -0.091 0.000 1.012 104 K HN 0.219 nan 8.250 nan 0.000 0.472 105 K N 5.989 126.387 120.400 -0.004 0.000 2.426 105 K HA 0.377 4.698 4.320 0.000 0.000 0.254 105 K C -2.693 173.906 176.600 -0.001 0.000 0.936 105 K CA -2.276 54.008 56.287 -0.006 0.000 0.801 105 K CB 1.704 34.201 32.500 -0.004 0.000 1.139 105 K HN 0.361 nan 8.250 nan 0.000 0.424 106 P HA 0.035 nan 4.420 nan 0.000 0.268 106 P C -1.072 176.233 177.300 0.008 0.000 1.205 106 P CA -0.083 63.016 63.100 -0.002 0.000 0.771 106 P CB 0.775 32.480 31.700 0.007 0.000 0.858 107 S N 1.813 117.513 115.700 -0.000 0.000 2.475 107 S HA 0.368 4.838 4.470 0.000 0.000 0.281 107 S C 1.314 176.019 174.600 0.175 0.000 1.198 107 S CA -0.290 57.949 58.200 0.066 0.000 1.063 107 S CB 1.149 64.364 63.200 0.024 0.000 0.972 107 S HN 0.499 nan 8.310 nan 0.000 0.486 108 A N 2.520 125.414 122.820 0.122 0.000 2.067 108 A HA 0.022 4.343 4.320 0.000 0.000 0.217 108 A C 1.801 179.439 177.584 0.089 0.000 1.156 108 A CA 1.291 53.385 52.037 0.094 0.000 0.683 108 A CB -0.381 18.643 19.000 0.040 0.000 0.808 108 A HN 0.793 nan 8.150 nan 0.000 0.455 109 T N -3.481 111.152 114.554 0.132 0.000 3.145 109 T HA 0.113 4.463 4.350 0.000 0.000 0.281 109 T C 1.347 176.158 174.700 0.184 0.000 1.003 109 T CA 0.372 62.552 62.100 0.132 0.000 0.901 109 T CB -0.606 68.351 68.868 0.149 0.000 1.112 109 T HN 0.701 nan 8.240 nan 0.000 0.535 110 H N 1.140 120.280 119.070 0.117 0.000 2.387 110 H HA 0.052 4.608 4.556 0.001 0.000 0.299 110 H C 1.628 177.050 175.328 0.158 0.000 1.090 110 H CA 1.487 57.592 56.048 0.095 0.000 1.332 110 H CB -0.543 29.216 29.762 -0.005 0.000 1.386 110 H HN 0.363 nan 8.280 nan 0.000 0.516 111 S N 0.744 116.185 115.700 -0.432 0.000 2.371 111 S HA -0.059 4.411 4.470 0.000 0.000 0.224 111 S C 1.848 176.517 174.600 0.116 0.000 1.029 111 S CA 0.816 58.940 58.200 -0.125 0.000 0.978 111 S CB -0.580 62.507 63.200 -0.189 0.000 0.833 111 S HN 0.391 nan 8.310 nan 0.000 0.466 112 F N 3.046 122.995 119.950 -0.001 0.000 2.095 112 F HA -0.208 4.319 4.527 0.000 0.000 0.298 112 F C 1.877 177.775 175.800 0.164 0.000 1.104 112 F CA 1.747 59.795 58.000 0.080 0.000 1.232 112 F CB -0.382 38.651 39.000 0.055 0.000 0.987 112 F HN 0.105 nan 8.300 nan 0.000 0.475 113 D N 0.420 121.013 120.400 0.322 0.000 2.117 113 D HA -0.145 4.495 4.640 0.000 0.000 0.197 113 D C 2.407 178.978 176.300 0.451 0.000 0.987 113 D CA 1.437 55.651 54.000 0.358 0.000 0.829 113 D CB -0.786 40.255 40.800 0.402 0.000 0.961 113 D HN 0.393 nan 8.370 nan 0.000 0.460 114 A N 0.953 124.027 122.820 0.423 0.000 1.908 114 A HA -0.096 4.224 4.320 0.000 0.000 0.218 114 A C 2.402 180.188 177.584 0.336 0.000 1.181 114 A CA 2.220 54.521 52.037 0.439 0.000 0.627 114 A CB -1.174 18.023 19.000 0.328 0.000 0.818 114 A HN 0.312 nan 8.150 nan 0.000 0.445 115 G N -0.557 108.387 108.800 0.241 0.000 2.442 115 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 115 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 115 G C 1.721 176.739 174.900 0.198 0.000 1.141 115 G CA 1.521 46.782 45.100 0.269 0.000 0.763 115 G HN 0.841 nan 8.290 nan 0.000 0.554 116 A N 1.082 123.922 122.820 0.034 0.000 1.898 116 A HA 0.309 4.629 4.320 0.000 0.000 0.216 116 A C 2.816 180.403 177.584 0.004 0.000 1.181 116 A CA 2.153 54.184 52.037 -0.010 0.000 0.620 116 A CB -0.734 18.243 19.000 -0.038 0.000 0.819 116 A HN 0.777 nan 8.150 nan 0.000 0.442 117 A N -0.690 122.099 122.820 -0.050 0.000 1.902 117 A HA -0.176 4.144 4.320 0.000 0.000 0.217 117 A C 2.125 179.750 177.584 0.068 0.000 1.181 117 A CA 1.406 53.319 52.037 -0.208 0.000 0.623 117 A CB -0.982 17.739 19.000 -0.465 0.000 0.818 117 A HN 0.951 nan 8.150 nan 0.000 0.443 118 W N -0.495 120.849 121.300 0.074 0.000 2.358 118 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 118 W C 1.787 178.341 176.519 0.058 0.000 1.208 118 W CA 1.529 58.930 57.345 0.093 0.000 1.274 118 W CB -0.564 28.979 29.460 0.138 0.000 1.138 118 W HN 0.343 nan 8.180 nan 0.000 0.515 119 F N 2.585 122.198 119.950 -0.562 0.000 2.134 119 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 119 F C 2.685 178.235 175.800 -0.417 0.000 1.097 119 F CA 2.765 60.359 58.000 -0.678 0.000 1.264 119 F CB -0.690 38.083 39.000 -0.379 0.000 1.001 119 F HN -0.231 nan 8.300 nan 0.000 0.479 120 S N 1.074 116.706 115.700 -0.114 0.000 2.359 120 S HA -0.248 4.222 4.470 0.000 0.000 0.224 120 S C 2.098 176.553 174.600 -0.241 0.000 1.035 120 S CA 1.499 59.625 58.200 -0.124 0.000 1.018 120 S CB -0.838 62.326 63.200 -0.060 0.000 0.876 120 S HN 0.526 nan 8.310 nan 0.000 0.448 121 L N 1.351 122.429 121.223 -0.241 0.000 1.971 121 L HA -0.108 4.232 4.340 0.000 0.000 0.215 121 L C 1.437 178.136 176.870 -0.285 0.000 1.072 121 L CA 1.272 55.976 54.840 -0.227 0.000 0.758 121 L CB -0.773 41.224 42.059 -0.103 0.000 0.889 121 L HN 0.353 nan 8.230 nan 0.000 0.433 125 A N 0.888 123.646 122.820 -0.105 0.000 1.883 125 A HA -0.240 4.080 4.320 0.000 0.000 0.217 125 A C 1.966 179.522 177.584 -0.046 0.000 1.186 125 A CA 1.868 53.893 52.037 -0.019 0.000 0.624 125 A CB -1.166 17.818 19.000 -0.026 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.444 126 H N -0.019 118.928 119.070 -0.205 0.000 2.319 126 H HA -0.098 4.458 4.556 0.000 0.000 0.299 126 H C 1.908 177.092 175.328 -0.239 0.000 1.092 126 H CA 2.019 57.906 56.048 -0.268 0.000 1.302 126 H CB -0.193 29.406 29.762 -0.271 0.000 1.373 126 H HN 0.417 nan 8.280 nan 0.000 0.497 127 L N 0.586 121.672 121.223 -0.228 0.000 2.191 127 L HA -0.146 4.194 4.340 0.000 0.000 0.212 127 L C 2.420 179.112 176.870 -0.296 0.000 1.103 127 L CA 0.479 55.168 54.840 -0.253 0.000 0.769 127 L CB -0.111 41.861 42.059 -0.144 0.000 0.908 127 L HN 0.254 nan 8.230 nan 0.000 0.438 128 L N -0.676 120.373 121.223 -0.291 0.000 2.591 128 L HA 0.162 4.502 4.340 0.000 0.000 0.228 128 L C 1.355 177.863 176.870 -0.602 0.000 1.133 128 L CA 0.538 55.153 54.840 -0.375 0.000 0.880 128 L CB -0.198 41.702 42.059 -0.265 0.000 1.033 128 L HN 0.460 nan 8.230 nan 0.000 0.450 129 G N -1.452 107.011 108.800 -0.562 0.000 2.144 129 G HA2 -0.275 3.686 3.960 0.000 0.000 0.218 129 G HA3 -0.275 3.686 3.960 0.000 0.000 0.218 129 G C -0.126 174.449 174.900 -0.542 0.000 0.988 129 G CA -0.389 44.370 45.100 -0.568 0.000 0.659 129 G HN 0.196 nan 8.290 nan 0.000 0.522 130 Y N -0.371 119.797 120.300 -0.221 0.000 2.654 130 Y HA 0.818 5.368 4.550 0.000 0.000 0.328 130 Y C 0.752 176.494 175.900 -0.264 0.000 1.174 130 Y CA -1.022 57.022 58.100 -0.094 0.000 1.293 130 Y CB 1.053 39.482 38.460 -0.052 0.000 1.464 130 Y HN 0.233 nan 8.280 nan 0.000 0.559 131 H N -0.864 118.380 119.070 0.291 0.000 2.771 131 H HA 0.712 5.269 4.556 0.001 0.000 0.361 131 H C -1.061 174.401 175.328 0.224 0.000 1.108 131 H CA -0.827 55.340 56.048 0.198 0.000 1.201 131 H CB 1.587 31.403 29.762 0.090 0.000 1.681 131 H HN 0.758 nan 8.280 nan 0.000 0.534 132 A N 2.035 125.007 122.820 0.252 0.000 2.312 132 A HA 0.554 4.875 4.320 0.000 0.000 0.328 132 A C -1.174 176.669 177.584 0.432 0.000 1.158 132 A CA -0.462 51.746 52.037 0.285 0.000 0.821 132 A CB 0.595 19.731 19.000 0.226 0.000 1.170 132 A HN 0.921 nan 8.150 nan 0.000 0.490 133 H N 0.415 119.720 119.070 0.391 0.000 2.924 133 H HA 0.509 5.065 4.556 0.000 0.000 0.333 133 H C 0.462 175.953 175.328 0.271 0.000 0.979 133 H CA -0.136 56.148 56.048 0.392 0.000 1.326 133 H CB 1.146 31.186 29.762 0.464 0.000 1.600 133 H HN 0.965 nan 8.280 nan 0.000 0.520 137 G N 1.797 110.566 108.800 -0.052 0.000 2.985 137 G HA2 0.527 4.487 3.960 0.000 0.000 0.282 137 G HA3 0.527 4.487 3.960 0.000 0.000 0.282 137 G C 0.203 174.965 174.900 -0.230 0.000 0.791 137 G CA 0.289 45.313 45.100 -0.127 0.000 1.934 137 G HN 1.045 nan 8.290 nan 0.000 0.563 138 I N -2.507 117.902 120.570 -0.267 0.000 3.095 138 I HA 0.656 4.826 4.170 0.000 0.000 0.310 138 I C -1.376 174.511 176.117 -0.384 0.000 1.196 138 I CA -1.713 59.417 61.300 -0.283 0.000 0.985 138 I CB 2.169 40.153 38.000 -0.026 0.000 1.250 138 I HN -0.048 nan 8.210 nan 0.000 0.446 139 F N 3.020 122.915 119.950 -0.092 0.000 2.425 139 F HA 0.458 4.985 4.527 0.001 0.000 0.354 139 F C 1.373 177.076 175.800 -0.161 0.000 1.162 139 F CA -0.508 57.425 58.000 -0.112 0.000 1.250 139 F CB 0.656 39.586 39.000 -0.117 0.000 1.579 139 F HN 0.471 nan 8.300 nan 0.000 0.589 140 K N 0.407 120.807 120.400 -0.001 0.000 2.026 140 K HA -0.165 4.155 4.320 0.000 0.000 0.208 140 K C 1.171 177.731 176.600 -0.067 0.000 1.048 140 K CA 1.634 57.882 56.287 -0.066 0.000 0.929 140 K CB 0.039 32.518 32.500 -0.035 0.000 0.713 140 K HN 0.400 nan 8.250 nan 0.000 0.439 141 D N 0.346 120.734 120.400 -0.020 0.000 2.144 141 D HA -0.099 4.542 4.640 0.000 0.000 0.200 141 D C 1.923 178.183 176.300 -0.066 0.000 0.978 141 D CA 1.038 55.018 54.000 -0.034 0.000 0.833 141 D CB -0.021 40.771 40.800 -0.013 0.000 0.961 141 D HN 0.170 nan 8.370 nan 0.000 0.470 142 R N 0.058 120.519 120.500 -0.065 0.000 2.115 142 R HA 0.049 4.389 4.340 0.000 0.000 0.226 142 R C 2.450 178.643 176.300 -0.178 0.000 1.100 142 R CA 0.470 56.501 56.100 -0.116 0.000 0.980 142 R CB -0.165 30.055 30.300 -0.134 0.000 0.875 142 R HN 0.227 nan 8.270 nan 0.000 0.445 143 I N 0.280 120.708 120.570 -0.236 0.000 2.179 143 I HA -0.273 3.898 4.170 0.000 0.000 0.242 143 I C 2.276 178.222 176.117 -0.285 0.000 1.088 143 I CA 1.184 62.240 61.300 -0.407 0.000 1.357 143 I CB -0.273 37.346 38.000 -0.635 0.000 1.051 143 I HN -0.053 nan 8.210 nan 0.000 0.409 144 V N 0.744 120.545 119.914 -0.188 0.000 2.287 144 V HA -0.314 3.807 4.120 0.000 0.000 0.248 144 V C 2.382 178.408 176.094 -0.113 0.000 1.053 144 V CA 2.083 64.309 62.300 -0.123 0.000 1.027 144 V CB -0.660 31.121 31.823 -0.070 0.000 0.646 144 V HN 0.449 nan 8.190 nan 0.000 0.447 145 E N -0.338 119.797 120.200 -0.109 0.000 2.017 145 E HA -0.208 4.142 4.350 0.000 0.000 0.193 145 E C 2.358 178.896 176.600 -0.103 0.000 0.997 145 E CA 1.147 57.491 56.400 -0.094 0.000 0.804 145 E CB -0.171 29.475 29.700 -0.089 0.000 0.757 145 E HN 0.396 nan 8.360 nan 0.000 0.448 146 K N 0.349 120.669 120.400 -0.133 0.000 2.155 146 K HA -0.004 4.316 4.320 0.000 0.000 0.203 146 K C 1.839 178.370 176.600 -0.116 0.000 1.052 146 K CA 0.670 56.883 56.287 -0.124 0.000 0.948 146 K CB 0.151 32.560 32.500 -0.151 0.000 0.728 146 K HN 0.208 nan 8.250 nan 0.000 0.448 147 L N 0.984 122.115 121.223 -0.154 0.000 2.653 147 L HA 0.066 4.406 4.340 0.000 0.000 0.231 147 L C -0.664 176.151 176.870 -0.092 0.000 1.153 147 L CA -0.131 54.636 54.840 -0.121 0.000 0.933 147 L CB -0.172 41.775 42.059 -0.187 0.000 1.175 147 L HN 0.080 nan 8.230 nan 0.000 0.473 148 D N 1.103 121.448 120.400 -0.091 0.000 2.723 148 D HA -0.177 4.463 4.640 0.000 0.000 0.236 148 D C 0.092 176.330 176.300 -0.104 0.000 1.138 148 D CA 0.860 54.811 54.000 -0.082 0.000 0.676 148 D CB -1.236 39.524 40.800 -0.066 0.000 1.069 148 D HN 0.295 nan 8.370 nan 0.000 0.430 149 I N 0.826 121.330 120.570 -0.109 0.000 2.471 149 I HA 0.131 4.301 4.170 0.000 0.000 0.286 149 I C -1.430 174.630 176.117 -0.095 0.000 1.079 149 I CA -1.427 59.796 61.300 -0.128 0.000 1.398 149 I CB 0.373 38.323 38.000 -0.084 0.000 1.403 149 I HN -0.196 nan 8.210 nan 0.000 0.530 150 P HA 0.126 nan 4.420 nan 0.000 0.274 150 P C -0.895 176.495 177.300 0.150 0.000 1.246 150 P CA -0.487 62.596 63.100 -0.028 0.000 0.795 150 P CB 0.423 32.073 31.700 -0.085 0.000 1.006 151 D N -0.088 120.387 120.400 0.126 0.000 2.449 151 D HA 0.282 4.923 4.640 0.000 0.000 0.236 151 D C 1.519 177.943 176.300 0.208 0.000 1.149 151 D CA 1.717 55.784 54.000 0.112 0.000 0.878 151 D CB -0.201 40.613 40.800 0.025 0.000 1.198 151 D HN 0.693 nan 8.370 nan 0.000 0.446 152 G N 0.699 109.561 108.800 0.102 0.000 2.143 152 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 152 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 152 G C -0.035 174.844 174.900 -0.034 0.000 0.981 152 G CA -0.254 44.867 45.100 0.035 0.000 0.665 152 G HN 0.369 nan 8.290 nan 0.000 0.528 153 F N 0.194 120.168 119.950 0.040 0.000 2.507 153 F HA 0.625 5.152 4.527 0.000 0.000 0.325 153 F C 0.325 176.134 175.800 0.014 0.000 1.116 153 F CA -0.932 57.073 58.000 0.008 0.000 0.930 153 F CB 2.095 41.094 39.000 -0.001 0.000 1.146 153 F HN -0.041 nan 8.300 nan 0.000 0.447 154 K N 2.972 123.480 120.400 0.180 0.000 2.182 154 K HA 0.615 4.935 4.320 0.000 0.000 0.262 154 K C -1.267 175.419 176.600 0.143 0.000 0.957 154 K CA -0.605 55.772 56.287 0.150 0.000 0.842 154 K CB 1.723 34.339 32.500 0.193 0.000 1.099 154 K HN 0.483 nan 8.250 nan 0.000 0.438 155 V N 5.118 125.086 119.914 0.091 0.000 2.455 155 V HA 0.037 4.157 4.120 0.000 0.000 0.273 155 V C 0.971 177.115 176.094 0.083 0.000 1.045 155 V CA -0.007 62.335 62.300 0.071 0.000 0.976 155 V CB 1.111 32.929 31.823 -0.007 0.000 0.993 155 V HN 0.861 nan 8.190 nan 0.000 0.475 156 E N 3.396 123.658 120.200 0.104 0.000 2.079 156 E HA 0.362 4.712 4.350 0.000 0.000 0.191 156 E C 0.578 177.200 176.600 0.036 0.000 0.961 156 E CA 1.013 57.460 56.400 0.078 0.000 0.823 156 E CB 0.614 30.373 29.700 0.099 0.000 0.789 156 E HN 0.772 nan 8.360 nan 0.000 0.459 157 A N 0.149 122.999 122.820 0.050 0.000 2.605 157 A HA 0.590 4.910 4.320 0.000 0.000 0.294 157 A C -0.220 177.411 177.584 0.079 0.000 1.062 157 A CA -0.196 51.835 52.037 -0.011 0.000 0.682 157 A CB 1.189 20.060 19.000 -0.215 0.000 1.278 157 A HN 0.092 nan 8.150 nan 0.000 0.410 158 G N -0.523 108.308 108.800 0.051 0.000 2.476 158 G HA2 0.582 4.542 3.960 0.000 0.000 0.286 158 G HA3 0.582 4.542 3.960 0.000 0.000 0.286 158 G C -0.811 173.958 174.900 -0.219 0.000 1.177 158 G CA -0.323 44.689 45.100 -0.146 0.000 0.870 158 G HN 1.300 nan 8.290 nan 0.000 0.528 159 V N 0.409 120.167 119.914 -0.259 0.000 2.623 159 V HA 0.671 4.791 4.120 0.000 0.000 0.304 159 V C 0.173 176.199 176.094 -0.114 0.000 1.054 159 V CA -0.876 61.357 62.300 -0.111 0.000 0.882 159 V CB 1.471 33.300 31.823 0.010 0.000 1.002 159 V HN 1.144 nan 8.190 nan 0.000 0.424 160 A N 6.176 128.990 122.820 -0.010 0.000 2.292 160 A HA 0.940 5.260 4.320 0.000 0.000 0.319 160 A C -0.689 176.835 177.584 -0.099 0.000 1.206 160 A CA -0.426 51.567 52.037 -0.074 0.000 0.835 160 A CB 0.508 19.506 19.000 -0.002 0.000 1.164 160 A HN 0.779 nan 8.150 nan 0.000 0.505 161 I N 1.642 122.052 120.570 -0.267 0.000 2.545 161 I HA 0.767 4.937 4.170 0.000 0.000 0.292 161 I C 0.543 176.348 176.117 -0.521 0.000 1.040 161 I CA -0.457 60.666 61.300 -0.296 0.000 1.068 161 I CB 2.483 40.356 38.000 -0.212 0.000 1.251 161 I HN 0.848 nan 8.210 nan 0.000 0.424 162 G N 2.839 111.378 108.800 -0.436 0.000 2.494 162 G HA2 0.454 4.414 3.960 0.000 0.000 0.308 162 G HA3 0.454 4.414 3.960 0.000 0.000 0.308 162 G C -1.584 173.561 174.900 0.410 0.000 1.263 162 G CA -0.405 44.577 45.100 -0.197 0.000 0.840 162 G HN 0.380 nan 8.290 nan 0.000 0.479 163 T N 1.122 115.976 114.554 0.500 0.000 2.758 163 T HA 0.491 4.841 4.350 0.000 0.000 0.285 163 T C -0.047 174.906 174.700 0.421 0.000 0.981 163 T CA -0.255 62.135 62.100 0.482 0.000 0.965 163 T CB 1.421 70.496 68.868 0.344 0.000 0.927 163 T HN 0.580 nan 8.240 nan 0.000 0.448 164 L N 3.771 125.171 121.223 0.296 0.000 2.483 164 L HA 0.457 4.797 4.340 0.000 0.000 0.276 164 L C 0.524 177.424 176.870 0.050 0.000 1.213 164 L CA 1.073 55.928 54.840 0.023 0.000 0.843 164 L CB 0.641 42.637 42.059 -0.105 0.000 1.107 164 L HN 0.700 nan 8.230 nan 0.000 0.487 165 T N 2.460 117.006 114.554 -0.014 0.000 2.838 165 T HA 0.230 4.580 4.350 0.000 0.000 0.292 165 T C -1.166 173.530 174.700 -0.008 0.000 1.113 165 T CA -0.749 61.362 62.100 0.018 0.000 1.008 165 T CB 1.049 69.947 68.868 0.050 0.000 1.259 165 T HN 0.759 nan 8.240 nan 0.000 0.520 166 D N 1.300 121.708 120.400 0.012 0.000 2.533 166 D HA 0.007 4.648 4.640 0.000 0.000 0.236 166 D C 1.293 177.592 176.300 -0.002 0.000 1.137 166 D CA 0.240 54.246 54.000 0.010 0.000 0.867 166 D CB 1.021 41.831 40.800 0.017 0.000 1.170 166 D HN 0.654 nan 8.370 nan 0.000 0.474 167 K N 1.194 121.592 120.400 -0.003 0.000 2.362 167 K HA -0.137 4.183 4.320 0.000 0.000 0.200 167 K C 1.521 178.121 176.600 -0.000 0.000 1.046 167 K CA 1.109 57.389 56.287 -0.011 0.000 0.952 167 K CB -0.159 32.340 32.500 -0.002 0.000 0.753 167 K HN 0.300 nan 8.250 nan 0.000 0.466 168 S N 2.238 117.943 115.700 0.008 0.000 2.440 168 S HA -0.184 4.286 4.470 0.000 0.000 0.240 168 S C 2.062 176.674 174.600 0.021 0.000 1.014 168 S CA 1.231 59.439 58.200 0.014 0.000 0.980 168 S CB -0.968 62.242 63.200 0.015 0.000 0.775 168 S HN 0.645 nan 8.310 nan 0.000 0.499 169 I N -1.311 119.273 120.570 0.024 0.000 2.830 169 I HA 0.243 4.413 4.170 0.000 0.000 0.263 169 I C 0.445 176.590 176.117 0.046 0.000 1.230 169 I CA 0.187 61.510 61.300 0.038 0.000 1.480 169 I CB -0.339 37.691 38.000 0.049 0.000 1.095 169 I HN 0.159 nan 8.210 nan 0.000 0.455 170 L N 2.648 123.890 121.223 0.032 0.000 2.399 170 L HA 0.444 4.785 4.340 0.000 0.000 0.266 170 L C -1.886 175.007 176.870 0.037 0.000 1.114 170 L CA -2.062 52.800 54.840 0.037 0.000 0.804 170 L CB 0.245 42.305 42.059 0.001 0.000 1.146 170 L HN -0.023 nan 8.230 nan 0.000 0.451 171 P HA 0.045 nan 4.420 nan 0.000 0.272 171 P C -0.442 176.875 177.300 0.029 0.000 1.230 171 P CA -0.335 62.791 63.100 0.043 0.000 0.788 171 P CB 0.820 32.553 31.700 0.056 0.000 0.949 172 D N 0.676 121.092 120.400 0.025 0.000 2.133 172 D HA -0.173 4.467 4.640 0.000 0.000 0.195 172 D C 1.282 177.591 176.300 0.016 0.000 0.997 172 D CA 1.530 55.541 54.000 0.018 0.000 0.840 172 D CB -0.492 40.319 40.800 0.018 0.000 0.947 172 D HN 0.404 nan 8.370 nan 0.000 0.452 173 D N -0.144 120.269 120.400 0.021 0.000 2.144 173 D HA -0.079 4.561 4.640 0.000 0.000 0.199 173 D C 2.261 178.567 176.300 0.011 0.000 0.984 173 D CA 0.431 54.443 54.000 0.020 0.000 0.834 173 D CB -0.180 40.638 40.800 0.029 0.000 0.955 173 D HN 0.250 nan 8.370 nan 0.000 0.465 174 L N 0.211 121.438 121.223 0.006 0.000 2.131 174 L HA 0.018 4.358 4.340 0.000 0.000 0.206 174 L C 2.497 179.346 176.870 -0.035 0.000 1.087 174 L CA 0.691 55.514 54.840 -0.028 0.000 0.767 174 L CB -0.411 41.625 42.059 -0.039 0.000 0.917 174 L HN -0.041 nan 8.230 nan 0.000 0.441 175 A N 0.585 123.396 122.820 -0.014 0.000 1.892 175 A HA -0.272 4.049 4.320 0.000 0.000 0.218 175 A C 2.098 179.680 177.584 -0.003 0.000 1.188 175 A CA 2.034 54.066 52.037 -0.009 0.000 0.631 175 A CB -0.543 18.458 19.000 0.001 0.000 0.822 175 A HN 0.444 nan 8.150 nan 0.000 0.447 176 E N -0.890 119.310 120.200 0.000 0.000 2.204 176 E HA -0.145 4.205 4.350 0.000 0.000 0.195 176 E C 1.932 178.535 176.600 0.004 0.000 0.990 176 E CA 1.032 57.433 56.400 0.002 0.000 0.821 176 E CB -0.084 29.619 29.700 0.005 0.000 0.750 176 E HN 0.558 nan 8.360 nan 0.000 0.477 177 R N 0.346 120.848 120.500 0.003 0.000 2.334 177 R HA 0.052 4.392 4.340 0.000 0.000 0.216 177 R C 0.491 176.813 176.300 0.037 0.000 0.905 177 R CA 0.021 56.127 56.100 0.011 0.000 1.064 177 R CB 0.392 30.691 30.300 -0.002 0.000 1.046 177 R HN -0.072 nan 8.270 nan 0.000 0.508 178 E N 1.817 122.041 120.200 0.039 0.000 2.392 178 E HA 0.038 4.388 4.350 0.000 0.000 0.307 178 E C -0.941 175.769 176.600 0.184 0.000 1.505 178 E CA -0.249 56.221 56.400 0.117 0.000 1.716 178 E CB 0.070 29.792 29.700 0.036 0.000 1.450 178 E HN 0.085 nan 8.360 nan 0.000 0.484 179 V N -1.056 118.946 119.914 0.147 0.000 3.012 179 V HA 0.664 4.784 4.120 0.000 0.000 0.307 179 V C -2.697 173.285 176.094 -0.188 0.000 1.166 179 V CA -2.871 59.359 62.300 -0.117 0.000 0.974 179 V CB 1.750 33.512 31.823 -0.102 0.000 1.040 179 V HN 0.055 nan 8.190 nan 0.000 0.428 180 P HA 0.215 nan 4.420 nan 0.000 0.262 180 P C 0.306 177.538 177.300 -0.112 0.000 1.199 180 P CA 0.453 63.321 63.100 -0.387 0.000 0.763 180 P CB 0.379 31.719 31.700 -0.599 0.000 0.790 181 S N 3.681 119.393 115.700 0.020 0.000 2.589 181 S HA 0.265 4.735 4.470 0.000 0.000 0.265 181 S C 0.279 174.884 174.600 0.008 0.000 1.342 181 S CA -0.358 57.859 58.200 0.028 0.000 1.005 181 S CB 0.654 63.895 63.200 0.069 0.000 0.909 181 S HN 0.175 nan 8.310 nan 0.000 0.555 182 K N 0.532 120.938 120.400 0.010 0.000 2.288 182 K HA 0.596 4.916 4.320 0.000 0.000 0.234 182 K C -0.212 176.400 176.600 0.020 0.000 1.037 182 K CA -0.880 55.410 56.287 0.005 0.000 0.914 182 K CB 0.695 33.193 32.500 -0.004 0.000 1.197 182 K HN 0.575 nan 8.250 nan 0.000 0.471 183 R N 0.152 120.661 120.500 0.015 0.000 2.837 183 R HA 0.356 4.696 4.340 0.000 0.000 0.271 183 R C -0.283 176.025 176.300 0.013 0.000 0.993 183 R CA -0.952 55.159 56.100 0.018 0.000 0.931 183 R CB 1.190 31.500 30.300 0.016 0.000 1.206 183 R HN 0.537 nan 8.270 nan 0.000 0.474 184 V N -0.405 119.517 119.914 0.015 0.000 3.096 184 V HA 0.297 4.417 4.120 0.000 0.000 0.306 184 V C -1.964 174.135 176.094 0.008 0.000 1.088 184 V CA -1.418 60.891 62.300 0.014 0.000 1.129 184 V CB -0.464 31.372 31.823 0.021 0.000 1.014 184 V HN 0.538 nan 8.190 nan 0.000 0.486 185 P HA 0.059 nan 4.420 nan 0.000 0.266 185 P C 0.616 177.921 177.300 0.009 0.000 1.195 185 P CA -0.217 62.892 63.100 0.014 0.000 0.768 185 P CB 0.417 32.129 31.700 0.020 0.000 0.838 186 L N 4.184 125.421 121.223 0.024 0.000 2.043 186 L HA -0.241 4.100 4.340 0.000 0.000 0.212 186 L C 2.042 178.881 176.870 -0.052 0.000 1.075 186 L CA 2.442 57.277 54.840 -0.007 0.000 0.752 186 L CB -1.601 40.499 42.059 0.067 0.000 0.891 186 L HN 0.471 nan 8.230 nan 0.000 0.432 187 A N -1.375 121.450 122.820 0.009 0.000 2.125 187 A HA -0.179 4.141 4.320 0.000 0.000 0.219 187 A C 1.772 179.398 177.584 0.069 0.000 1.156 187 A CA 1.595 53.648 52.037 0.027 0.000 0.671 187 A CB -0.698 18.343 19.000 0.068 0.000 0.794 187 A HN 0.549 nan 8.150 nan 0.000 0.459 188 D N -1.006 119.418 120.400 0.039 0.000 2.317 188 D HA -0.013 4.628 4.640 0.000 0.000 0.211 188 D C 1.734 178.036 176.300 0.003 0.000 0.966 188 D CA 1.522 55.581 54.000 0.098 0.000 0.876 188 D CB 0.311 41.149 40.800 0.063 0.000 0.927 188 D HN 0.519 nan 8.370 nan 0.000 0.519 189 V N -3.664 116.077 119.914 -0.289 0.000 3.485 189 V HA 0.569 4.690 4.120 0.000 0.000 0.280 189 V C 0.523 175.984 176.094 -1.055 0.000 1.495 189 V CA -0.104 61.856 62.300 -0.568 0.000 1.018 189 V CB 0.211 31.879 31.823 -0.259 0.000 0.818 189 V HN -0.010 nan 8.190 nan 0.000 0.436 190 A N 1.177 123.461 122.820 -0.892 0.000 2.273 190 A HA 0.854 5.174 4.320 0.000 0.000 0.315 190 A C -1.216 176.006 177.584 -0.604 0.000 1.256 190 A CA -0.281 51.332 52.037 -0.707 0.000 0.851 190 A CB 0.372 19.166 19.000 -0.344 0.000 1.172 190 A HN 0.356 nan 8.150 nan 0.000 0.508 191 F N 0.691 120.544 119.950 -0.161 0.000 2.493 191 F HA 0.448 4.975 4.527 -0.000 0.000 0.329 191 F C 0.406 176.150 175.800 -0.093 0.000 1.126 191 F CA -1.117 56.793 58.000 -0.149 0.000 0.937 191 F CB 1.776 40.634 39.000 -0.236 0.000 1.146 191 F HN 0.676 nan 8.300 nan 0.000 0.442 192 E N 1.284 121.549 120.200 0.109 0.000 2.289 192 E HA 0.446 4.796 4.350 0.000 0.000 0.278 192 E C 1.081 177.717 176.600 0.060 0.000 1.032 192 E CA 0.777 57.208 56.400 0.052 0.000 0.854 192 E CB 0.732 30.446 29.700 0.024 0.000 1.046 192 E HN 0.874 nan 8.360 nan 0.000 0.409 193 G N 4.901 113.730 108.800 0.049 0.000 2.708 193 G HA2 -0.263 3.697 3.960 0.000 0.000 0.229 193 G HA3 -0.263 3.697 3.960 0.000 0.000 0.229 193 G C 0.198 175.135 174.900 0.061 0.000 1.236 193 G CA 0.314 45.440 45.100 0.044 0.000 0.749 193 G HN 0.538 nan 8.290 nan 0.000 0.515 194 R N -0.855 119.691 120.500 0.076 0.000 2.707 194 R HA 0.475 4.815 4.340 0.000 0.000 0.272 194 R C -1.219 175.155 176.300 0.122 0.000 1.011 194 R CA -0.928 55.228 56.100 0.095 0.000 0.893 194 R CB 0.670 31.002 30.300 0.055 0.000 1.233 194 R HN 0.263 nan 8.270 nan 0.000 0.464 195 F N 2.032 121.988 119.950 0.009 0.000 2.533 195 F HA 0.007 4.534 4.527 0.000 0.000 0.378 195 F C 1.091 176.690 175.800 -0.335 0.000 1.070 195 F CA 0.728 58.682 58.000 -0.076 0.000 1.172 195 F CB 0.680 39.682 39.000 0.004 0.000 1.085 195 F HN 0.552 nan 8.300 nan 0.000 0.552 196 T N 1.662 115.744 114.554 -0.786 0.000 3.091 196 T HA 0.346 4.697 4.350 0.000 0.000 0.277 196 T C 0.791 175.053 174.700 -0.729 0.000 0.996 196 T CA 0.017 61.786 62.100 -0.552 0.000 0.897 196 T CB -0.140 68.504 68.868 -0.373 0.000 1.109 196 T HN 0.606 nan 8.240 nan 0.000 0.534 197 G N 1.408 109.427 108.800 -1.301 0.000 2.588 197 G HA2 0.592 4.552 3.960 0.000 0.000 0.281 197 G HA3 0.592 4.552 3.960 0.000 0.000 0.281 197 G C -0.777 174.101 174.900 -0.037 0.000 1.236 197 G CA -0.427 44.279 45.100 -0.657 0.000 0.969 197 G HN 0.398 nan 8.290 nan 0.000 0.504 198 K N 0.000 120.444 120.400 0.073 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.355 56.287 0.112 0.000 0.838 198 K CB 0.000 32.584 32.500 0.141 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543