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 2hgq_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.957 176.300 -0.571 0.000 1.140 1 M CA 0.000 55.142 55.300 -0.263 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 E N 2.813 122.535 120.200 -0.797 0.000 2.446 2 E HA 0.819 5.169 4.350 -0.000 0.000 0.276 2 E C -1.784 174.001 176.600 -1.358 0.000 0.969 2 E CA -0.483 55.110 56.400 -1.344 0.000 0.800 2 E CB 2.587 31.711 29.700 -0.960 0.000 1.341 2 E HN 0.835 nan 8.360 nan 0.000 0.460 3 Y N -1.825 118.281 120.300 -0.323 0.000 2.814 3 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 3 Y C -0.552 175.274 175.900 -0.123 0.000 1.245 3 Y CA -1.147 56.844 58.100 -0.180 0.000 1.086 3 Y CB 0.851 39.252 38.460 -0.099 0.000 1.373 3 Y HN 0.928 nan 8.280 nan 0.000 0.451 4 R N 0.071 120.717 120.500 0.244 0.000 3.034 4 R HA 0.780 5.120 4.340 -0.000 0.000 0.264 4 R C -2.351 174.112 176.300 0.271 0.000 1.030 4 R CA -0.919 55.382 56.100 0.335 0.000 0.903 4 R CB 1.408 31.942 30.300 0.391 0.000 1.414 4 R HN 0.817 nan 8.270 nan 0.000 0.429 5 L N 2.340 123.734 121.223 0.285 0.000 2.404 5 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 5 L C -0.178 176.820 176.870 0.215 0.000 0.980 5 L CA -0.818 54.149 54.840 0.213 0.000 0.836 5 L CB 1.870 44.035 42.059 0.178 0.000 1.238 5 L HN 0.608 nan 8.230 nan 0.000 0.408 6 K N 2.047 122.563 120.400 0.193 0.000 2.286 6 K HA 0.500 4.820 4.320 -0.000 0.000 0.256 6 K C -0.224 176.413 176.600 0.062 0.000 0.999 6 K CA -0.150 56.226 56.287 0.150 0.000 0.908 6 K CB 1.010 33.598 32.500 0.147 0.000 0.981 6 K HN 0.695 nan 8.250 nan 0.000 0.500 7 A N 3.202 125.902 122.820 -0.199 0.000 2.273 7 A HA 0.337 4.657 4.320 -0.000 0.000 0.315 7 A C -0.355 177.167 177.584 -0.104 0.000 1.256 7 A CA -0.758 50.984 52.037 -0.491 0.000 0.851 7 A CB 0.224 18.149 19.000 -1.791 0.000 1.172 7 A HN 0.723 nan 8.150 nan 0.000 0.508 8 Y N 1.818 122.047 120.300 -0.117 0.000 2.206 8 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 8 Y C 0.428 176.175 175.900 -0.256 0.000 1.123 8 Y CA -0.162 57.821 58.100 -0.194 0.000 1.142 8 Y CB -1.420 36.886 38.460 -0.257 0.000 1.006 8 Y HN 0.589 nan 8.280 nan 0.000 0.518 9 Y N 1.125 121.389 120.300 -0.060 0.000 2.300 9 Y HA 0.569 5.119 4.550 0.000 0.000 0.328 9 Y C 0.573 176.411 175.900 -0.102 0.000 1.270 9 Y CA -1.273 56.792 58.100 -0.058 0.000 1.352 9 Y CB 0.630 39.048 38.460 -0.071 0.000 1.286 9 Y HN -0.111 nan 8.280 nan 0.000 0.536 10 R N -0.232 120.359 120.500 0.152 0.000 2.829 10 R HA 0.438 4.778 4.340 -0.000 0.000 0.267 10 R C -0.472 175.940 176.300 0.186 0.000 1.051 10 R CA -0.877 55.340 56.100 0.194 0.000 0.927 10 R CB 1.905 32.274 30.300 0.115 0.000 1.292 10 R HN 0.767 nan 8.270 nan 0.000 0.445 11 E N -1.252 119.056 120.200 0.181 0.000 3.805 11 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 11 E C 0.706 177.317 176.600 0.019 0.000 1.127 11 E CA 1.014 57.460 56.400 0.077 0.000 2.277 11 E CB -1.648 28.091 29.700 0.066 0.000 1.763 11 E HN 0.721 nan 8.360 nan 0.000 0.404 12 G N -0.299 108.516 108.800 0.025 0.000 2.478 12 G HA2 0.170 4.130 3.960 -0.000 0.000 0.211 12 G HA3 0.170 4.130 3.960 -0.000 0.000 0.211 12 G C 0.836 175.730 174.900 -0.010 0.000 1.726 12 G CA 0.686 45.780 45.100 -0.009 0.000 0.725 12 G HN 0.225 nan 8.290 nan 0.000 0.654 13 E N 0.592 120.792 120.200 0.001 0.000 2.149 13 E HA -0.255 4.095 4.350 -0.000 0.000 0.215 13 E C 2.422 179.012 176.600 -0.017 0.000 1.055 13 E CA 2.099 58.492 56.400 -0.011 0.000 0.870 13 E CB 0.004 29.701 29.700 -0.005 0.000 0.764 13 E HN 0.166 nan 8.360 nan 0.000 0.463 14 K N -0.378 120.035 120.400 0.022 0.000 1.965 14 K HA -0.100 4.220 4.320 -0.000 0.000 0.218 14 K C -0.773 175.841 176.600 0.024 0.000 1.048 14 K CA 1.789 58.109 56.287 0.054 0.000 0.960 14 K CB -1.714 30.902 32.500 0.193 0.000 0.732 14 K HN 0.203 nan 8.250 nan 0.000 0.444 15 P HA -0.268 nan 4.420 nan 0.000 0.218 15 P C 1.366 178.571 177.300 -0.160 0.000 1.152 15 P CA 2.214 65.167 63.100 -0.245 0.000 0.857 15 P CB -0.154 31.329 31.700 -0.363 0.000 0.787 16 S N 0.682 116.321 115.700 -0.102 0.000 2.354 16 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 16 S C 2.297 176.852 174.600 -0.074 0.000 1.035 16 S CA 1.755 59.905 58.200 -0.082 0.000 1.037 16 S CB -1.643 61.521 63.200 -0.060 0.000 0.956 16 S HN 0.198 nan 8.310 nan 0.000 0.428 17 A N 2.445 125.227 122.820 -0.063 0.000 1.915 17 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 17 A C 2.401 179.949 177.584 -0.060 0.000 1.198 17 A CA 1.927 53.928 52.037 -0.061 0.000 0.647 17 A CB -1.263 17.695 19.000 -0.070 0.000 0.825 17 A HN 0.611 nan 8.150 nan 0.000 0.456 18 L N -1.636 119.549 121.223 -0.064 0.000 1.951 18 L HA -0.336 4.004 4.340 -0.000 0.000 0.222 18 L C 2.831 179.653 176.870 -0.080 0.000 1.078 18 L CA 2.312 57.110 54.840 -0.069 0.000 0.778 18 L CB -0.678 41.305 42.059 -0.126 0.000 0.893 18 L HN 0.381 nan 8.230 nan 0.000 0.436 19 R N -0.594 119.846 120.500 -0.100 0.000 2.162 19 R HA -0.285 4.055 4.340 -0.000 0.000 0.245 19 R C 2.345 178.610 176.300 -0.059 0.000 1.129 19 R CA 2.268 58.317 56.100 -0.085 0.000 0.940 19 R CB -0.558 29.692 30.300 -0.084 0.000 0.875 19 R HN 0.247 nan 8.270 nan 0.000 0.437 20 R N -0.279 120.189 120.500 -0.053 0.000 2.136 20 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 20 R C 2.191 178.471 176.300 -0.033 0.000 1.131 20 R CA 2.163 58.239 56.100 -0.041 0.000 0.937 20 R CB -0.450 29.825 30.300 -0.041 0.000 0.863 20 R HN 0.383 nan 8.270 nan 0.000 0.435 21 A N -1.250 121.549 122.820 -0.034 0.000 1.898 21 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 21 A C 1.370 178.943 177.584 -0.019 0.000 1.181 21 A CA 1.603 53.626 52.037 -0.023 0.000 0.620 21 A CB -0.143 18.845 19.000 -0.021 0.000 0.819 21 A HN 0.642 nan 8.150 nan 0.000 0.442 22 G N -1.611 107.171 108.800 -0.030 0.000 2.263 22 G HA2 0.057 4.017 3.960 -0.000 0.000 0.207 22 G HA3 0.057 4.017 3.960 -0.000 0.000 0.207 22 G C -0.322 174.548 174.900 -0.050 0.000 1.072 22 G CA 0.089 45.173 45.100 -0.027 0.000 0.800 22 G HN 0.526 nan 8.290 nan 0.000 0.491 23 K N 0.264 120.616 120.400 -0.080 0.000 2.378 23 K HA 0.816 5.136 4.320 -0.000 0.000 0.252 23 K C -0.673 175.821 176.600 -0.177 0.000 0.931 23 K CA -0.824 55.383 56.287 -0.134 0.000 0.794 23 K CB 1.571 34.024 32.500 -0.079 0.000 1.181 23 K HN 0.104 nan 8.250 nan 0.000 0.425 24 L N 5.255 126.329 121.223 -0.249 0.000 2.346 24 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 24 L C -2.120 174.554 176.870 -0.327 0.000 1.007 24 L CA -2.396 52.297 54.840 -0.245 0.000 0.818 24 L CB 2.138 44.096 42.059 -0.169 0.000 1.284 24 L HN 0.614 nan 8.230 nan 0.000 0.424 25 P HA 0.016 nan 4.420 nan 0.000 0.265 25 P C -0.643 176.588 177.300 -0.116 0.000 1.187 25 P CA 0.059 62.654 63.100 -0.842 0.000 0.766 25 P CB 0.596 31.675 31.700 -1.034 0.000 0.820 26 G N 1.666 110.572 108.800 0.177 0.000 2.643 26 G HA2 0.493 4.453 3.960 -0.000 0.000 0.305 26 G HA3 0.493 4.453 3.960 -0.000 0.000 0.305 26 G C -1.238 174.111 174.900 0.747 0.000 1.387 26 G CA -0.509 44.980 45.100 0.648 0.000 0.982 26 G HN 0.333 nan 8.290 nan 0.000 0.501 27 V N 3.943 124.167 119.914 0.517 0.000 2.370 27 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 27 V C -0.115 176.205 176.094 0.376 0.000 1.029 27 V CA -0.782 61.744 62.300 0.377 0.000 0.870 27 V CB 1.415 33.254 31.823 0.028 0.000 0.984 27 V HN 0.720 nan 8.190 nan 0.000 0.451 28 M N 6.780 126.603 119.600 0.371 0.000 2.129 28 M HA 0.484 4.964 4.480 -0.000 0.000 0.348 28 M C -1.486 175.012 176.300 0.330 0.000 1.116 28 M CA -1.216 54.292 55.300 0.347 0.000 1.022 28 M CB 0.352 33.112 32.600 0.267 0.000 1.599 28 M HN 0.641 nan 8.290 nan 0.000 0.449 29 Y N 5.050 125.448 120.300 0.164 0.000 2.457 29 Y HA 0.543 5.093 4.550 -0.000 0.000 0.343 29 Y C -0.941 175.182 175.900 0.372 0.000 0.994 29 Y CA -0.651 57.513 58.100 0.107 0.000 1.031 29 Y CB 1.404 39.767 38.460 -0.160 0.000 1.246 29 Y HN 0.759 nan 8.280 nan 0.000 0.449 30 N N 5.747 124.621 118.700 0.290 0.000 2.454 30 N HA 0.212 4.952 4.740 -0.000 0.000 0.291 30 N C -1.362 174.401 175.510 0.421 0.000 1.079 30 N CA -0.642 52.738 53.050 0.550 0.000 0.893 30 N CB 1.894 40.504 38.487 0.206 0.000 1.512 30 N HN 0.953 nan 8.380 nan 0.000 0.497 31 R N 3.164 124.102 120.500 0.731 0.000 3.599 31 R HA -0.257 4.083 4.340 -0.000 0.000 0.144 31 R C -0.520 175.949 176.300 0.282 0.000 0.500 31 R CA 1.219 57.600 56.100 0.469 0.000 0.719 31 R CB -1.147 29.238 30.300 0.143 0.000 1.491 31 R HN 0.873 nan 8.270 nan 0.000 0.404 32 H N -0.306 118.791 119.070 0.044 0.000 2.971 32 H HA -0.219 4.337 4.556 -0.000 0.000 0.281 32 H C -0.572 174.642 175.328 -0.190 0.000 1.131 32 H CA 1.689 57.683 56.048 -0.090 0.000 1.166 32 H CB -0.808 28.976 29.762 0.037 0.000 1.311 32 H HN 0.457 nan 8.280 nan 0.000 0.349 33 L N 0.708 121.794 121.223 -0.228 0.000 2.342 33 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 33 L C 0.390 177.061 176.870 -0.332 0.000 0.997 33 L CA -0.541 54.194 54.840 -0.174 0.000 0.838 33 L CB 1.625 43.645 42.059 -0.065 0.000 1.224 33 L HN 0.169 nan 8.230 nan 0.000 0.416 34 N N 4.154 122.704 118.700 -0.250 0.000 2.238 34 N HA 0.527 5.267 4.740 -0.000 0.000 0.302 34 N C -1.588 173.920 175.510 -0.004 0.000 1.072 34 N CA -0.585 52.364 53.050 -0.168 0.000 0.792 34 N CB 3.204 41.617 38.487 -0.123 0.000 1.425 34 N HN 0.678 nan 8.380 nan 0.000 0.478 35 R N 2.688 123.233 120.500 0.075 0.000 2.548 35 R HA 0.271 4.611 4.340 -0.000 0.000 0.280 35 R C -1.116 175.281 176.300 0.161 0.000 1.061 35 R CA -0.620 55.536 56.100 0.094 0.000 0.915 35 R CB 1.218 31.562 30.300 0.073 0.000 1.210 35 R HN 0.470 nan 8.270 nan 0.000 0.442 36 K N 3.588 124.069 120.400 0.134 0.000 2.292 36 K HA 0.247 4.567 4.320 -0.000 0.000 0.290 36 K C -0.550 176.071 176.600 0.035 0.000 1.083 36 K CA -0.340 56.060 56.287 0.189 0.000 0.918 36 K CB 1.412 34.007 32.500 0.157 0.000 1.089 36 K HN 0.255 nan 8.250 nan 0.000 0.473 37 V N 3.764 123.836 119.914 0.263 0.000 2.769 37 V HA 0.401 4.521 4.120 -0.000 0.000 0.312 37 V C -0.436 176.004 176.094 0.576 0.000 1.058 37 V CA -0.924 61.520 62.300 0.239 0.000 0.952 37 V CB 1.256 33.236 31.823 0.262 0.000 1.019 37 V HN 0.581 nan 8.190 nan 0.000 0.445 38 Y N 0.492 120.901 120.300 0.181 0.000 2.429 38 Y HA 0.469 5.019 4.550 -0.000 0.000 0.342 38 Y C 0.049 175.997 175.900 0.080 0.000 1.004 38 Y CA -1.443 56.728 58.100 0.119 0.000 1.075 38 Y CB 2.332 40.813 38.460 0.035 0.000 1.214 38 Y HN 0.294 nan 8.280 nan 0.000 0.455 39 V N 3.092 122.998 119.914 -0.014 0.000 2.409 39 V HA -0.091 4.029 4.120 -0.000 0.000 0.270 39 V C 0.062 175.604 176.094 -0.920 0.000 1.019 39 V CA 0.393 62.145 62.300 -0.914 0.000 1.066 39 V CB -0.178 31.109 31.823 -0.893 0.000 1.021 39 V HN 0.638 nan 8.190 nan 0.000 0.476 40 D N 5.286 125.307 120.400 -0.632 0.000 2.411 40 D HA 0.250 4.890 4.640 -0.000 0.000 0.225 40 D C 0.985 177.282 176.300 -0.005 0.000 1.156 40 D CA -0.167 53.754 54.000 -0.132 0.000 0.874 40 D CB 1.069 41.958 40.800 0.148 0.000 1.034 40 D HN 0.357 nan 8.370 nan 0.000 0.502 41 L N 3.114 124.273 121.223 -0.107 0.000 1.958 41 L HA -0.324 4.016 4.340 -0.000 0.000 0.238 41 L C 2.458 179.505 176.870 0.294 0.000 1.092 41 L CA 1.064 55.980 54.840 0.127 0.000 0.826 41 L CB -1.249 40.829 42.059 0.033 0.000 0.909 41 L HN 0.260 nan 8.230 nan 0.000 0.436 42 V N -0.259 119.765 119.914 0.184 0.000 2.408 42 V HA -0.448 3.672 4.120 -0.000 0.000 0.229 42 V C 2.441 178.674 176.094 0.231 0.000 1.002 42 V CA 2.636 65.041 62.300 0.175 0.000 1.104 42 V CB -1.312 30.587 31.823 0.127 0.000 0.895 42 V HN 0.598 nan 8.190 nan 0.000 0.495 43 E N -0.113 120.230 120.200 0.238 0.000 2.021 43 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 43 E C 1.761 178.524 176.600 0.271 0.000 1.015 43 E CA 1.767 58.305 56.400 0.229 0.000 0.824 43 E CB -0.765 29.080 29.700 0.242 0.000 0.762 43 E HN 0.481 nan 8.360 nan 0.000 0.454 44 F N 2.007 122.056 119.950 0.165 0.000 2.068 44 F HA -0.371 4.156 4.527 -0.000 0.000 0.289 44 F C 1.817 177.802 175.800 0.309 0.000 1.089 44 F CA 2.349 60.460 58.000 0.184 0.000 1.263 44 F CB -0.659 38.616 39.000 0.459 0.000 0.955 44 F HN 0.085 nan 8.300 nan 0.000 0.501 45 D N -0.038 120.780 120.400 0.697 0.000 2.077 45 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 45 D C 2.033 178.553 176.300 0.367 0.000 0.989 45 D CA 1.643 56.019 54.000 0.626 0.000 0.831 45 D CB -0.909 40.117 40.800 0.377 0.000 0.979 45 D HN 0.284 nan 8.370 nan 0.000 0.449 46 K N 0.796 121.332 120.400 0.227 0.000 2.090 46 K HA -0.223 4.097 4.320 -0.000 0.000 0.218 46 K C 2.311 178.974 176.600 0.106 0.000 1.055 46 K CA 2.037 58.409 56.287 0.141 0.000 0.941 46 K CB -0.843 31.717 32.500 0.101 0.000 0.722 46 K HN 0.066 nan 8.250 nan 0.000 0.458 47 V N 0.939 120.868 119.914 0.025 0.000 2.221 47 V HA -0.302 3.818 4.120 -0.000 0.000 0.244 47 V C 2.055 178.101 176.094 -0.080 0.000 1.043 47 V CA 2.227 64.439 62.300 -0.147 0.000 0.996 47 V CB -1.030 30.528 31.823 -0.442 0.000 0.636 47 V HN 0.183 nan 8.190 nan 0.000 0.454 48 F N 0.381 120.347 119.950 0.027 0.000 2.053 48 F HA -0.360 4.167 4.527 -0.000 0.000 0.295 48 F C 2.749 178.706 175.800 0.262 0.000 1.102 48 F CA 2.625 60.741 58.000 0.193 0.000 1.225 48 F CB -0.646 38.651 39.000 0.495 0.000 0.961 48 F HN -0.019 nan 8.300 nan 0.000 0.495 49 R N 0.253 121.017 120.500 0.440 0.000 2.159 49 R HA -0.309 4.031 4.340 -0.000 0.000 0.249 49 R C 2.144 178.551 176.300 0.179 0.000 1.136 49 R CA 2.097 58.361 56.100 0.273 0.000 0.951 49 R CB -0.575 29.842 30.300 0.194 0.000 0.876 49 R HN 0.151 nan 8.270 nan 0.000 0.440 50 Q N -0.764 119.094 119.800 0.097 0.000 2.294 50 Q HA -0.305 4.035 4.340 -0.000 0.000 0.215 50 Q C 1.471 177.491 176.000 0.032 0.000 1.000 50 Q CA 2.063 57.886 55.803 0.033 0.000 0.916 50 Q CB -0.482 28.238 28.738 -0.030 0.000 0.932 50 Q HN 0.573 nan 8.270 nan 0.000 0.420 51 A N -1.864 121.024 122.820 0.114 0.000 3.330 51 A HA -0.401 3.919 4.320 -0.000 0.000 0.239 51 A C 1.878 179.420 177.584 -0.071 0.000 0.493 51 A CA 2.222 54.369 52.037 0.183 0.000 1.116 51 A CB -2.162 16.897 19.000 0.099 0.000 1.342 51 A HN 0.436 nan 8.150 nan 0.000 0.670 52 S N -0.981 114.627 115.700 -0.153 0.000 2.440 52 S HA -0.040 4.430 4.470 -0.000 0.000 0.240 52 S C 0.832 175.352 174.600 -0.132 0.000 1.014 52 S CA 1.333 59.402 58.200 -0.218 0.000 0.980 52 S CB -0.330 62.798 63.200 -0.120 0.000 0.775 52 S HN 0.624 nan 8.310 nan 0.000 0.499 53 I N 0.996 121.496 120.570 -0.116 0.000 2.287 53 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 53 I C 0.383 176.288 176.117 -0.352 0.000 1.069 53 I CA 0.101 61.274 61.300 -0.212 0.000 1.237 53 I CB 0.164 38.001 38.000 -0.272 0.000 1.418 53 I HN 0.307 nan 8.210 nan 0.000 0.481 54 H N 1.246 120.454 119.070 0.229 0.000 1.916 54 H HA -0.136 4.420 4.556 -0.000 0.000 0.115 54 H C 0.827 176.340 175.328 0.309 0.000 0.627 54 H CA 0.181 56.415 56.048 0.310 0.000 0.435 54 H CB -0.502 29.480 29.762 0.366 0.000 0.316 54 H HN 0.596 nan 8.280 nan 0.000 0.240 55 H N 0.067 119.197 119.070 0.100 0.000 2.388 55 H HA 0.353 4.909 4.556 0.000 0.000 0.304 55 H C 0.648 175.959 175.328 -0.028 0.000 1.049 55 H CA 1.553 57.608 56.048 0.012 0.000 1.371 55 H CB 0.703 30.407 29.762 -0.096 0.000 1.436 55 H HN 0.065 nan 8.280 nan 0.000 0.544 56 V N 2.654 122.612 119.914 0.075 0.000 2.271 56 V HA 0.178 4.298 4.120 -0.000 0.000 0.259 56 V C 0.364 176.448 176.094 -0.016 0.000 1.030 56 V CA -0.665 61.634 62.300 -0.001 0.000 0.957 56 V CB -0.650 31.134 31.823 -0.064 0.000 1.186 56 V HN 0.304 nan 8.190 nan 0.000 0.471 57 I N 1.903 122.479 120.570 0.009 0.000 3.195 57 I HA -0.280 3.890 4.170 -0.000 0.000 0.289 57 I C 0.311 176.390 176.117 -0.063 0.000 1.023 57 I CA 1.308 62.604 61.300 -0.007 0.000 1.855 57 I CB -0.047 37.960 38.000 0.011 0.000 1.043 57 I HN 0.454 nan 8.210 nan 0.000 0.463 58 V N 0.165 120.026 119.914 -0.087 0.000 3.301 58 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 58 V C -0.680 175.332 176.094 -0.136 0.000 1.549 58 V CA -1.025 61.198 62.300 -0.129 0.000 1.061 58 V CB 1.633 33.339 31.823 -0.195 0.000 1.154 58 V HN 0.701 nan 8.190 nan 0.000 0.466 59 L N 1.501 122.638 121.223 -0.142 0.000 2.312 59 L HA 0.804 5.144 4.340 -0.000 0.000 0.281 59 L C -0.539 176.222 176.870 -0.182 0.000 1.070 59 L CA -0.022 54.746 54.840 -0.121 0.000 0.805 59 L CB 1.323 43.340 42.059 -0.070 0.000 1.174 59 L HN 0.959 nan 8.230 nan 0.000 0.434 60 E N 5.353 125.462 120.200 -0.151 0.000 2.227 60 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 60 E C -1.302 175.279 176.600 -0.032 0.000 0.907 60 E CA -0.621 55.674 56.400 -0.175 0.000 0.786 60 E CB 1.924 31.478 29.700 -0.243 0.000 1.191 60 E HN 0.522 nan 8.360 nan 0.000 0.411 61 L N 2.864 124.126 121.223 0.065 0.000 2.298 61 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 61 L C -2.284 174.654 176.870 0.113 0.000 1.013 61 L CA -1.633 53.272 54.840 0.109 0.000 0.824 61 L CB 1.832 43.987 42.059 0.159 0.000 1.221 61 L HN 0.441 nan 8.230 nan 0.000 0.418 62 P HA 0.235 nan 4.420 nan 0.000 0.319 62 P C -0.553 176.781 177.300 0.056 0.000 1.616 62 P CA -0.354 62.793 63.100 0.078 0.000 1.271 62 P CB 2.610 34.355 31.700 0.075 0.000 1.411 63 D N 3.579 124.011 120.400 0.053 0.000 4.356 63 D HA -0.282 4.358 4.640 -0.000 0.000 0.223 63 D C 0.483 176.798 176.300 0.024 0.000 1.133 63 D CA 2.560 56.580 54.000 0.032 0.000 2.270 63 D CB -1.831 38.983 40.800 0.022 0.000 1.185 63 D HN 0.682 nan 8.370 nan 0.000 0.408 64 G N -0.399 108.415 108.800 0.024 0.000 4.681 64 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 64 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 64 G C -0.173 174.737 174.900 0.018 0.000 0.713 64 G CA 0.160 45.271 45.100 0.018 0.000 1.021 64 G HN 0.312 nan 8.290 nan 0.000 0.751 65 Q N 1.876 121.689 119.800 0.022 0.000 3.150 65 Q HA 0.283 4.623 4.340 -0.000 0.000 0.297 65 Q C 0.645 176.657 176.000 0.019 0.000 1.382 65 Q CA -0.098 55.716 55.803 0.018 0.000 1.059 65 Q CB 0.835 29.585 28.738 0.020 0.000 1.559 65 Q HN 0.389 nan 8.270 nan 0.000 0.548 66 S N 2.283 117.993 115.700 0.017 0.000 2.885 66 S HA 0.033 4.503 4.470 -0.000 0.000 0.334 66 S C -0.069 174.534 174.600 0.005 0.000 1.224 66 S CA 0.273 58.480 58.200 0.012 0.000 1.080 66 S CB -0.150 63.056 63.200 0.010 0.000 0.801 66 S HN 0.438 nan 8.310 nan 0.000 0.510 67 L N 6.404 127.626 121.223 -0.001 0.000 2.376 67 L HA 0.631 4.971 4.340 -0.000 0.000 0.258 67 L C -2.412 174.451 176.870 -0.012 0.000 1.013 67 L CA -2.543 52.297 54.840 0.000 0.000 0.822 67 L CB 2.705 44.775 42.059 0.018 0.000 1.388 67 L HN 0.431 nan 8.230 nan 0.000 0.413 68 P HA 0.213 nan 4.420 nan 0.000 0.293 68 P C -0.921 176.391 177.300 0.021 0.000 1.313 68 P CA -0.067 63.029 63.100 -0.007 0.000 0.787 68 P CB 1.760 33.455 31.700 -0.009 0.000 0.910 69 T N 3.006 117.571 114.554 0.017 0.000 2.821 69 T HA 0.631 4.981 4.350 -0.000 0.000 0.306 69 T C -1.339 173.436 174.700 0.124 0.000 1.313 69 T CA -0.401 61.756 62.100 0.096 0.000 1.012 69 T CB 0.708 69.661 68.868 0.141 0.000 1.298 69 T HN 0.277 nan 8.240 nan 0.000 0.502 70 L N 0.141 121.516 121.223 0.253 0.000 2.357 70 L HA 0.955 5.295 4.340 -0.000 0.000 0.244 70 L C -1.034 176.082 176.870 0.411 0.000 1.115 70 L CA -1.094 53.923 54.840 0.294 0.000 0.919 70 L CB 0.233 42.408 42.059 0.192 0.000 1.532 70 L HN 0.355 nan 8.230 nan 0.000 0.416 71 V N 0.732 120.825 119.914 0.299 0.000 2.439 71 V HA 0.556 4.676 4.120 -0.000 0.000 0.282 71 V C 0.916 177.030 176.094 0.035 0.000 1.039 71 V CA -0.164 62.160 62.300 0.040 0.000 0.913 71 V CB 1.031 32.902 31.823 0.081 0.000 0.983 71 V HN 0.921 nan 8.190 nan 0.000 0.460 72 R N 2.517 122.977 120.500 -0.067 0.000 2.446 72 R HA 0.468 4.808 4.340 -0.000 0.000 0.254 72 R C 0.187 176.399 176.300 -0.146 0.000 0.918 72 R CA -0.292 55.776 56.100 -0.054 0.000 1.069 72 R CB 0.786 31.062 30.300 -0.040 0.000 1.194 72 R HN 0.687 nan 8.270 nan 0.000 0.534 73 Q N 0.175 119.847 119.800 -0.214 0.000 2.647 73 Q HA 0.488 4.828 4.340 -0.000 0.000 0.283 73 Q C -1.932 173.901 176.000 -0.278 0.000 0.943 73 Q CA -0.931 54.733 55.803 -0.231 0.000 0.813 73 Q CB 3.215 31.797 28.738 -0.260 0.000 1.477 73 Q HN -0.019 nan 8.270 nan 0.000 0.393 74 V N 1.512 121.288 119.914 -0.229 0.000 2.966 74 V HA 0.275 4.395 4.120 -0.000 0.000 0.288 74 V C -1.507 174.493 176.094 -0.156 0.000 1.380 74 V CA -0.933 61.233 62.300 -0.223 0.000 0.966 74 V CB 2.391 34.077 31.823 -0.228 0.000 1.115 74 V HN 0.704 nan 8.190 nan 0.000 0.436 75 N N 4.254 122.885 118.700 -0.115 0.000 2.589 75 N HA 0.509 5.249 4.740 -0.000 0.000 0.232 75 N C -0.847 174.617 175.510 -0.076 0.000 1.015 75 N CA -0.131 52.877 53.050 -0.070 0.000 0.931 75 N CB 1.566 40.046 38.487 -0.012 0.000 1.150 75 N HN 0.515 nan 8.380 nan 0.000 0.512 76 L N 0.986 122.154 121.223 -0.092 0.000 2.325 76 L HA 0.199 4.539 4.340 -0.000 0.000 0.279 76 L C 0.627 177.455 176.870 -0.069 0.000 1.054 76 L CA -0.849 53.934 54.840 -0.095 0.000 0.804 76 L CB 1.089 43.081 42.059 -0.113 0.000 1.200 76 L HN 0.343 nan 8.230 nan 0.000 0.436 77 D N 3.590 123.953 120.400 -0.063 0.000 2.368 77 D HA -0.027 4.613 4.640 -0.000 0.000 0.268 77 D C 1.087 177.362 176.300 -0.041 0.000 1.298 77 D CA 0.046 54.016 54.000 -0.050 0.000 0.938 77 D CB 0.638 41.409 40.800 -0.049 0.000 1.101 77 D HN 0.456 nan 8.370 nan 0.000 0.509 78 K N 4.219 124.596 120.400 -0.039 0.000 2.471 78 K HA -0.351 3.969 4.320 -0.000 0.000 0.228 78 K C 1.277 177.860 176.600 -0.028 0.000 0.710 78 K CA 0.777 57.045 56.287 -0.033 0.000 0.900 78 K CB -0.585 31.897 32.500 -0.031 0.000 0.385 78 K HN 0.278 nan 8.250 nan 0.000 0.972 79 R N 2.150 122.634 120.500 -0.026 0.000 2.480 79 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 79 R C 1.003 177.291 176.300 -0.020 0.000 1.201 79 R CA 1.642 57.729 56.100 -0.022 0.000 1.088 79 R CB -0.646 29.642 30.300 -0.021 0.000 0.829 79 R HN 0.527 nan 8.270 nan 0.000 0.498 80 R N -2.762 117.724 120.500 -0.022 0.000 3.511 80 R HA 0.388 4.728 4.340 -0.000 0.000 0.092 80 R C 0.250 176.537 176.300 -0.022 0.000 0.597 80 R CA -0.181 55.908 56.100 -0.019 0.000 0.434 80 R CB 0.551 30.841 30.300 -0.017 0.000 0.490 80 R HN -0.043 nan 8.270 nan 0.000 0.332 81 R N -0.334 120.151 120.500 -0.025 0.000 3.380 81 R HA 0.535 4.875 4.340 -0.000 0.000 0.260 81 R C -1.136 175.142 176.300 -0.036 0.000 1.074 81 R CA -0.415 55.667 56.100 -0.030 0.000 0.924 81 R CB 1.154 31.442 30.300 -0.020 0.000 1.514 81 R HN 0.566 nan 8.270 nan 0.000 0.417 82 R N -0.505 119.970 120.500 -0.042 0.000 4.027 82 R HA -0.142 4.198 4.340 -0.000 0.000 0.399 82 R C -3.076 173.179 176.300 -0.074 0.000 0.241 82 R CA 0.134 56.205 56.100 -0.048 0.000 1.278 82 R CB -1.758 28.524 30.300 -0.030 0.000 1.114 82 R HN 0.499 nan 8.270 nan 0.000 0.507 83 P HA 0.396 nan 4.420 nan 0.000 0.349 83 P C -0.992 176.265 177.300 -0.072 0.000 1.099 83 P CA -0.132 62.916 63.100 -0.087 0.000 0.793 83 P CB 1.456 33.087 31.700 -0.115 0.000 1.376 84 E N -2.396 117.769 120.200 -0.058 0.000 2.633 84 E HA 0.182 4.532 4.350 -0.000 0.000 0.222 84 E C -0.237 176.352 176.600 -0.018 0.000 0.899 84 E CA 0.004 56.370 56.400 -0.057 0.000 1.292 84 E CB 1.125 30.797 29.700 -0.046 0.000 1.257 84 E HN 0.535 nan 8.360 nan 0.000 0.626 85 H N 0.176 119.176 119.070 -0.116 0.000 3.098 85 H HA 0.148 4.704 4.556 -0.000 0.000 0.293 85 H C -1.736 173.545 175.328 -0.077 0.000 1.231 85 H CA -0.675 55.312 56.048 -0.101 0.000 1.592 85 H CB 1.155 30.861 29.762 -0.095 0.000 2.251 85 H HN -0.116 nan 8.280 nan 0.000 0.415 86 V N 3.613 123.637 119.914 0.184 0.000 2.407 86 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 86 V C -0.373 175.538 176.094 -0.306 0.000 1.037 86 V CA -0.604 61.706 62.300 0.017 0.000 0.900 86 V CB 1.362 33.501 31.823 0.527 0.000 0.983 86 V HN 0.616 nan 8.190 nan 0.000 0.459 87 D N 4.832 124.806 120.400 -0.710 0.000 2.381 87 D HA 0.665 5.305 4.640 -0.000 0.000 0.235 87 D C -0.759 174.996 176.300 -0.908 0.000 1.068 87 D CA 0.056 53.625 54.000 -0.719 0.000 0.832 87 D CB 1.272 41.766 40.800 -0.509 0.000 1.101 87 D HN 0.334 nan 8.370 nan 0.000 0.515 88 F N 0.944 120.942 119.950 0.081 0.000 2.563 88 F HA 0.512 5.039 4.527 -0.000 0.000 0.316 88 F C -0.324 175.601 175.800 0.210 0.000 1.076 88 F CA -1.243 56.841 58.000 0.141 0.000 0.921 88 F CB 1.815 40.904 39.000 0.148 0.000 1.209 88 F HN 0.158 nan 8.300 nan 0.000 0.462 89 F N 2.555 122.664 119.950 0.263 0.000 2.493 89 F HA 0.655 5.182 4.527 -0.000 0.000 0.329 89 F C -0.572 175.338 175.800 0.184 0.000 1.126 89 F CA -1.282 56.854 58.000 0.226 0.000 0.937 89 F CB 1.494 40.587 39.000 0.155 0.000 1.146 89 F HN 0.270 nan 8.300 nan 0.000 0.442 90 V N 4.933 125.094 119.914 0.411 0.000 2.481 90 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 90 V C -0.329 175.759 176.094 -0.009 0.000 1.042 90 V CA -0.876 61.519 62.300 0.158 0.000 0.928 90 V CB 1.261 33.166 31.823 0.137 0.000 0.986 90 V HN 0.481 nan 8.190 nan 0.000 0.462 91 L N 3.887 125.076 121.223 -0.056 0.000 2.343 91 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 91 L C 1.355 178.174 176.870 -0.085 0.000 1.056 91 L CA 0.372 55.134 54.840 -0.131 0.000 0.804 91 L CB 1.977 43.973 42.059 -0.106 0.000 1.203 91 L HN 1.043 nan 8.230 nan 0.000 0.440 92 S N 1.016 116.656 115.700 -0.101 0.000 2.370 92 S HA 0.050 4.520 4.470 -0.000 0.000 0.214 92 S C 0.297 174.867 174.600 -0.050 0.000 1.033 92 S CA 0.541 58.704 58.200 -0.062 0.000 0.941 92 S CB 0.323 63.487 63.200 -0.060 0.000 0.886 92 S HN 0.710 nan 8.310 nan 0.000 0.521 93 D N -0.717 119.648 120.400 -0.057 0.000 3.279 93 D HA 0.146 4.786 4.640 -0.000 0.000 0.170 93 D C -0.581 175.695 176.300 -0.039 0.000 1.215 93 D CA 0.143 54.118 54.000 -0.042 0.000 1.618 93 D CB -0.365 40.417 40.800 -0.030 0.000 1.028 93 D HN 0.394 nan 8.370 nan 0.000 0.783 94 E N 1.154 121.327 120.200 -0.045 0.000 2.450 94 E HA 0.082 4.432 4.350 -0.000 0.000 0.097 94 E C -2.379 174.199 176.600 -0.037 0.000 0.772 94 E CA -0.443 55.935 56.400 -0.036 0.000 1.437 94 E CB 0.286 29.965 29.700 -0.035 0.000 1.093 94 E HN 0.147 nan 8.360 nan 0.000 0.449 95 P HA -0.130 nan 4.420 nan 0.000 0.235 95 P C 0.507 177.797 177.300 -0.015 0.000 1.068 95 P CA 0.619 63.697 63.100 -0.037 0.000 0.934 95 P CB 0.555 32.238 31.700 -0.029 0.000 0.863 96 V N 3.068 122.976 119.914 -0.011 0.000 2.575 96 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 96 V C 1.289 177.391 176.094 0.013 0.000 1.045 96 V CA 0.936 63.237 62.300 0.001 0.000 1.065 96 V CB -0.553 31.270 31.823 0.000 0.000 0.717 96 V HN 0.429 nan 8.190 nan 0.000 0.467 97 E N 1.716 121.928 120.200 0.021 0.000 1.795 97 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 97 E C -0.630 175.998 176.600 0.047 0.000 1.238 97 E CA -0.128 56.292 56.400 0.034 0.000 1.001 97 E CB -0.038 29.690 29.700 0.047 0.000 1.065 97 E HN 0.145 nan 8.360 nan 0.000 0.418 98 M N 4.638 124.268 119.600 0.050 0.000 2.085 98 M HA 0.121 4.601 4.480 -0.000 0.000 0.309 98 M C -1.262 175.109 176.300 0.118 0.000 0.947 98 M CA -0.941 54.399 55.300 0.068 0.000 0.918 98 M CB 0.972 33.595 32.600 0.038 0.000 1.504 98 M HN 0.381 nan 8.290 nan 0.000 0.420 99 Y N 5.208 125.483 120.300 -0.042 0.000 2.888 99 Y HA 0.423 4.973 4.550 0.000 0.000 0.341 99 Y C 0.046 175.898 175.900 -0.079 0.000 1.241 99 Y CA -1.329 56.726 58.100 -0.075 0.000 1.440 99 Y CB -0.055 38.339 38.460 -0.110 0.000 1.517 99 Y HN 0.410 nan 8.280 nan 0.000 0.518 100 V N 2.635 122.510 119.914 -0.066 0.000 2.740 100 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 100 V C -2.466 173.527 176.094 -0.168 0.000 1.054 100 V CA -2.233 60.014 62.300 -0.088 0.000 1.106 100 V CB 0.260 32.052 31.823 -0.051 0.000 0.957 100 V HN 0.439 nan 8.190 nan 0.000 0.486 101 P HA 0.218 nan 4.420 nan 0.000 0.264 101 P C -0.768 176.490 177.300 -0.070 0.000 1.193 101 P CA 0.129 63.209 63.100 -0.033 0.000 0.763 101 P CB 0.307 31.861 31.700 -0.243 0.000 0.810 102 L N 4.760 125.971 121.223 -0.021 0.000 2.362 102 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 102 L C 0.143 177.132 176.870 0.200 0.000 0.998 102 L CA -0.452 54.412 54.840 0.040 0.000 0.820 102 L CB 1.863 43.877 42.059 -0.074 0.000 1.270 102 L HN 0.370 nan 8.230 nan 0.000 0.415 103 R N 4.495 125.168 120.500 0.288 0.000 2.686 103 R HA 0.687 5.027 4.340 -0.000 0.000 0.286 103 R C -1.107 175.477 176.300 0.474 0.000 0.969 103 R CA -0.498 55.844 56.100 0.403 0.000 0.898 103 R CB 2.467 32.951 30.300 0.307 0.000 1.183 103 R HN 0.562 nan 8.270 nan 0.000 0.456 104 F N -1.535 118.440 119.950 0.042 0.000 2.619 104 F HA 0.683 5.210 4.527 0.000 0.000 0.308 104 F C -0.836 174.972 175.800 0.015 0.000 1.097 104 F CA -1.465 56.550 58.000 0.025 0.000 0.953 104 F CB 1.621 40.634 39.000 0.022 0.000 1.287 104 F HN -0.027 nan 8.300 nan 0.000 0.446 105 V N 1.805 121.737 119.914 0.031 0.000 2.378 105 V HA 0.543 4.663 4.120 -0.000 0.000 0.288 105 V C 0.397 176.452 176.094 -0.065 0.000 1.016 105 V CA -0.528 61.718 62.300 -0.091 0.000 0.840 105 V CB 1.464 33.258 31.823 -0.047 0.000 0.994 105 V HN 1.066 nan 8.190 nan 0.000 0.431 106 G N 2.765 111.481 108.800 -0.140 0.000 3.636 106 G HA2 0.272 4.232 3.960 -0.000 0.000 0.260 106 G HA3 0.272 4.232 3.960 -0.000 0.000 0.260 106 G C 0.613 175.477 174.900 -0.059 0.000 1.014 106 G CA -0.139 44.915 45.100 -0.077 0.000 1.797 106 G HN 0.809 nan 8.290 nan 0.000 0.637 107 T N 0.685 115.215 114.554 -0.040 0.000 2.709 107 T HA 0.120 4.470 4.350 -0.000 0.000 0.269 107 T C -2.114 172.571 174.700 -0.025 0.000 1.008 107 T CA -1.047 61.035 62.100 -0.031 0.000 1.194 107 T CB 0.205 69.062 68.868 -0.018 0.000 0.986 107 T HN 0.206 nan 8.240 nan 0.000 0.508 108 P HA -0.035 nan 4.420 nan 0.000 0.261 108 P C 0.445 177.736 177.300 -0.014 0.000 1.101 108 P CA 1.683 64.770 63.100 -0.022 0.000 0.751 108 P CB -0.410 31.278 31.700 -0.019 0.000 0.683 109 A N 2.052 124.864 122.820 -0.014 0.000 2.407 109 A HA 0.249 4.569 4.320 -0.000 0.000 0.220 109 A C 1.032 178.610 177.584 -0.009 0.000 2.888 109 A CA 0.449 52.481 52.037 -0.008 0.000 1.579 109 A CB -1.053 17.944 19.000 -0.005 0.000 0.161 109 A HN 0.616 nan 8.150 nan 0.000 0.557 110 G N -0.135 108.656 108.800 -0.015 0.000 2.606 110 G HA2 0.384 4.344 3.960 -0.000 0.000 0.213 110 G HA3 0.384 4.344 3.960 -0.000 0.000 0.213 110 G C 1.198 176.089 174.900 -0.015 0.000 2.020 110 G CA 0.894 45.984 45.100 -0.017 0.000 0.814 110 G HN 0.585 nan 8.290 nan 0.000 0.685 111 V N 1.074 120.977 119.914 -0.019 0.000 2.488 111 V HA 0.048 4.168 4.120 -0.000 0.000 0.246 111 V C 2.625 178.711 176.094 -0.013 0.000 1.046 111 V CA 1.515 63.806 62.300 -0.015 0.000 1.053 111 V CB -0.469 31.343 31.823 -0.018 0.000 0.679 111 V HN 0.371 nan 8.190 nan 0.000 0.458 112 R N 0.321 120.812 120.500 -0.015 0.000 2.316 112 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 112 R C 1.397 177.691 176.300 -0.009 0.000 1.029 112 R CA 0.724 56.817 56.100 -0.012 0.000 1.018 112 R CB -0.122 30.170 30.300 -0.013 0.000 0.888 112 R HN 0.547 nan 8.270 nan 0.000 0.471 113 A N -0.259 122.555 122.820 -0.009 0.000 3.364 113 A HA 0.293 4.613 4.320 -0.000 0.000 0.157 113 A C 1.298 178.880 177.584 -0.005 0.000 1.964 113 A CA 0.313 52.346 52.037 -0.006 0.000 1.162 113 A CB -1.003 17.994 19.000 -0.006 0.000 1.836 113 A HN 0.313 nan 8.150 nan 0.000 0.802 114 G N -1.690 107.109 108.800 -0.003 0.000 3.295 114 G HA2 0.422 4.382 3.960 -0.000 0.000 0.231 114 G HA3 0.422 4.382 3.960 -0.000 0.000 0.231 114 G C 1.094 175.993 174.900 -0.002 0.000 1.277 114 G CA 0.860 45.959 45.100 -0.002 0.000 1.013 114 G HN 2.077 nan 8.290 nan 0.000 0.509 115 G N -0.860 107.938 108.800 -0.004 0.000 2.417 115 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.233 115 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.233 115 G C 0.909 175.806 174.900 -0.005 0.000 1.103 115 G CA 0.586 45.684 45.100 -0.004 0.000 0.647 115 G HN 1.701 nan 8.290 nan 0.000 0.512 116 V N 0.289 120.201 119.914 -0.003 0.000 2.872 116 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 116 V C 0.721 176.811 176.094 -0.006 0.000 1.166 116 V CA 0.409 62.708 62.300 -0.003 0.000 1.298 116 V CB 0.880 32.703 31.823 -0.001 0.000 0.894 116 V HN 0.665 nan 8.190 nan 0.000 0.509 117 L N 2.780 123.999 121.223 -0.005 0.000 2.271 117 L HA 0.652 4.992 4.340 -0.000 0.000 0.265 117 L C -0.140 176.726 176.870 -0.007 0.000 1.013 117 L CA -0.562 54.272 54.840 -0.010 0.000 0.820 117 L CB 1.692 43.745 42.059 -0.010 0.000 1.352 117 L HN 0.982 nan 8.230 nan 0.000 0.443 118 Q N 0.991 120.782 119.800 -0.015 0.000 2.271 118 Q HA 0.405 4.745 4.340 -0.000 0.000 0.258 118 Q C -1.109 174.897 176.000 0.009 0.000 0.936 118 Q CA -0.378 55.421 55.803 -0.007 0.000 0.909 118 Q CB 1.390 30.107 28.738 -0.036 0.000 1.253 118 Q HN 0.495 nan 8.270 nan 0.000 0.440 119 E N 3.654 123.877 120.200 0.040 0.000 2.134 119 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 119 E C -0.928 175.751 176.600 0.131 0.000 0.959 119 E CA -0.999 55.438 56.400 0.062 0.000 0.783 119 E CB 0.561 30.289 29.700 0.047 0.000 1.095 119 E HN 0.616 nan 8.360 nan 0.000 0.399 120 I N 1.529 122.194 120.570 0.159 0.000 2.304 120 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 120 I C 0.549 176.823 176.117 0.262 0.000 1.018 120 I CA -0.286 61.187 61.300 0.289 0.000 1.260 120 I CB 0.758 38.926 38.000 0.281 0.000 1.390 120 I HN 0.748 nan 8.210 nan 0.000 0.475 121 H N 4.818 123.972 119.070 0.141 0.000 2.393 121 H HA 0.247 4.803 4.556 -0.000 0.000 0.301 121 H C 1.556 176.938 175.328 0.089 0.000 1.019 121 H CA 0.057 56.163 56.048 0.096 0.000 1.311 121 H CB 0.546 30.352 29.762 0.074 0.000 1.475 121 H HN 0.430 nan 8.280 nan 0.000 0.572 122 R N 0.846 121.412 120.500 0.111 0.000 2.051 122 R HA -0.047 4.293 4.340 -0.000 0.000 0.225 122 R C 0.573 176.896 176.300 0.039 0.000 1.155 122 R CA 1.310 57.408 56.100 -0.003 0.000 0.945 122 R CB -0.807 29.413 30.300 -0.135 0.000 0.840 122 R HN 0.439 nan 8.270 nan 0.000 0.432 123 D N -0.927 119.452 120.400 -0.037 0.000 2.729 123 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 123 D C -0.075 176.188 176.300 -0.061 0.000 1.089 123 D CA 1.883 55.913 54.000 0.051 0.000 1.041 123 D CB -0.612 40.311 40.800 0.204 0.000 1.112 123 D HN 0.312 nan 8.370 nan 0.000 0.413 124 I N -0.772 119.689 120.570 -0.182 0.000 3.095 124 I HA 0.439 4.609 4.170 -0.000 0.000 0.310 124 I C -0.790 175.171 176.117 -0.261 0.000 1.196 124 I CA -1.018 60.024 61.300 -0.431 0.000 0.985 124 I CB 2.296 39.564 38.000 -1.219 0.000 1.250 124 I HN -0.260 nan 8.210 nan 0.000 0.446 125 L N 3.752 124.854 121.223 -0.201 0.000 2.406 125 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 125 L C -0.752 176.205 176.870 0.144 0.000 0.980 125 L CA -0.784 54.065 54.840 0.016 0.000 0.831 125 L CB 2.130 44.171 42.059 -0.030 0.000 1.253 125 L HN 0.235 nan 8.230 nan 0.000 0.406 126 V N 4.033 124.086 119.914 0.231 0.000 2.221 126 V HA 0.290 4.410 4.120 -0.000 0.000 0.258 126 V C 0.335 176.466 176.094 0.062 0.000 1.179 126 V CA -0.317 62.078 62.300 0.159 0.000 1.022 126 V CB -0.189 31.671 31.823 0.063 0.000 1.228 126 V HN 0.651 nan 8.190 nan 0.000 0.487 127 K N 2.060 122.489 120.400 0.047 0.000 2.209 127 K HA 0.740 5.060 4.320 -0.000 0.000 0.252 127 K C -0.536 176.075 176.600 0.019 0.000 1.062 127 K CA -0.729 55.571 56.287 0.021 0.000 1.003 127 K CB 1.568 34.076 32.500 0.012 0.000 1.495 127 K HN 0.175 nan 8.250 nan 0.000 0.641 128 V N 0.171 120.091 119.914 0.010 0.000 2.815 128 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 128 V C -0.405 175.692 176.094 0.005 0.000 1.064 128 V CA -0.629 61.675 62.300 0.007 0.000 0.952 128 V CB 1.609 33.433 31.823 0.002 0.000 1.020 128 V HN 0.739 nan 8.190 nan 0.000 0.439 129 S N 3.515 119.216 115.700 0.003 0.000 2.508 129 S HA 0.252 4.722 4.470 -0.000 0.000 0.182 129 S C -3.017 171.580 174.600 -0.004 0.000 0.683 129 S CA -0.631 57.569 58.200 -0.000 0.000 0.912 129 S CB 1.036 64.237 63.200 0.002 0.000 1.441 129 S HN 0.546 nan 8.310 nan 0.000 0.414 130 P HA 0.169 nan 4.420 nan 0.000 0.261 130 P C 0.055 177.346 177.300 -0.016 0.000 1.203 130 P CA 0.225 63.316 63.100 -0.016 0.000 0.767 130 P CB 0.236 31.925 31.700 -0.017 0.000 0.785 131 R N 1.352 121.841 120.500 -0.019 0.000 3.679 131 R HA -0.222 4.118 4.340 -0.000 0.000 0.268 131 R C -0.497 175.796 176.300 -0.011 0.000 1.129 131 R CA 0.839 56.928 56.100 -0.017 0.000 0.747 131 R CB -2.549 27.739 30.300 -0.020 0.000 1.116 131 R HN 0.577 nan 8.270 nan 0.000 0.488 132 N N 0.323 119.018 118.700 -0.008 0.000 2.751 132 N HA 0.239 4.979 4.740 -0.000 0.000 0.238 132 N C -0.701 174.808 175.510 -0.002 0.000 1.351 132 N CA -0.418 52.629 53.050 -0.004 0.000 0.751 132 N CB 0.894 39.379 38.487 -0.003 0.000 1.342 132 N HN 0.239 nan 8.380 nan 0.000 0.540 133 I N -1.106 119.461 120.570 -0.004 0.000 2.571 133 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 133 I C -2.640 173.469 176.117 -0.012 0.000 1.115 133 I CA -1.850 59.447 61.300 -0.006 0.000 1.045 133 I CB 2.418 40.414 38.000 -0.006 0.000 1.238 133 I HN -0.018 nan 8.210 nan 0.000 0.424 134 P HA 0.232 nan 4.420 nan 0.000 0.274 134 P C -0.186 177.070 177.300 -0.072 0.000 1.256 134 P CA -0.045 63.052 63.100 -0.005 0.000 0.795 134 P CB 0.893 32.616 31.700 0.037 0.000 1.038 135 E N -0.234 119.913 120.200 -0.087 0.000 2.418 135 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 135 E C -0.176 175.898 176.600 -0.878 0.000 1.026 135 E CA 0.936 57.132 56.400 -0.340 0.000 0.862 135 E CB -0.296 29.313 29.700 -0.152 0.000 0.799 135 E HN 0.458 nan 8.360 nan 0.000 0.518 136 F N 0.417 120.373 119.950 0.011 0.000 3.164 136 F HA 0.353 4.880 4.527 0.000 0.000 0.375 136 F C -0.134 175.676 175.800 0.017 0.000 1.257 136 F CA -0.482 57.527 58.000 0.015 0.000 1.171 136 F CB 1.014 40.022 39.000 0.013 0.000 1.588 136 F HN -0.251 nan 8.300 nan 0.000 0.604 137 I N 3.292 123.923 120.570 0.101 0.000 2.365 137 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 137 I C -0.203 175.976 176.117 0.104 0.000 1.004 137 I CA -0.042 61.303 61.300 0.074 0.000 1.311 137 I CB 1.451 39.461 38.000 0.016 0.000 1.401 137 I HN 0.611 nan 8.210 nan 0.000 0.491 138 E N 4.530 124.788 120.200 0.097 0.000 2.456 138 E HA 0.798 5.148 4.350 -0.000 0.000 0.276 138 E C -1.530 175.123 176.600 0.088 0.000 0.981 138 E CA -0.779 55.691 56.400 0.117 0.000 0.814 138 E CB 2.919 32.707 29.700 0.146 0.000 1.382 138 E HN 0.229 nan 8.360 nan 0.000 0.459 139 V N 0.021 120.012 119.914 0.128 0.000 3.258 139 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 139 V C -1.525 174.671 176.094 0.170 0.000 1.376 139 V CA -0.905 61.462 62.300 0.113 0.000 1.063 139 V CB 2.515 34.375 31.823 0.061 0.000 1.103 139 V HN 0.764 nan 8.190 nan 0.000 0.451 140 D N -0.941 119.532 120.400 0.122 0.000 2.599 140 D HA 0.863 5.503 4.640 -0.000 0.000 0.252 140 D C -1.290 175.058 176.300 0.080 0.000 1.232 140 D CA -0.088 53.977 54.000 0.109 0.000 0.819 140 D CB 2.594 43.434 40.800 0.067 0.000 1.401 140 D HN 0.484 nan 8.370 nan 0.000 0.429 141 V N -0.351 119.602 119.914 0.065 0.000 3.121 141 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 141 V C -0.811 175.298 176.094 0.024 0.000 1.492 141 V CA -0.595 61.732 62.300 0.045 0.000 1.034 141 V CB 2.274 34.131 31.823 0.056 0.000 1.066 141 V HN 0.580 nan 8.190 nan 0.000 0.472 142 S N 0.292 116.002 115.700 0.017 0.000 2.941 142 S HA 0.536 5.006 4.470 -0.000 0.000 0.248 142 S C -0.112 174.490 174.600 0.005 0.000 0.962 142 S CA 0.273 58.476 58.200 0.006 0.000 1.092 142 S CB 0.964 64.167 63.200 0.005 0.000 1.113 142 S HN 1.185 nan 8.310 nan 0.000 0.512 143 G N 1.045 109.850 108.800 0.008 0.000 2.687 143 G HA2 0.654 4.614 3.960 -0.000 0.000 0.301 143 G HA3 0.654 4.614 3.960 -0.000 0.000 0.301 143 G C -1.038 173.864 174.900 0.004 0.000 1.416 143 G CA -0.439 44.664 45.100 0.006 0.000 1.005 143 G HN 0.331 nan 8.290 nan 0.000 0.509 144 L N 2.242 123.465 121.223 -0.000 0.000 2.527 144 L HA 0.451 4.791 4.340 -0.000 0.000 0.261 144 L C -0.008 176.861 176.870 -0.001 0.000 1.534 144 L CA -0.100 54.739 54.840 -0.002 0.000 0.757 144 L CB 0.779 42.831 42.059 -0.012 0.000 0.999 144 L HN 0.680 nan 8.230 nan 0.000 0.517 145 E N -0.289 119.913 120.200 0.003 0.000 4.110 145 E HA 0.337 4.687 4.350 -0.000 0.000 0.112 145 E C 0.869 177.474 176.600 0.007 0.000 1.367 145 E CA -0.688 55.714 56.400 0.004 0.000 0.785 145 E CB 1.190 30.891 29.700 0.002 0.000 1.953 145 E HN 0.093 nan 8.360 nan 0.000 0.594 146 I N 0.101 120.676 120.570 0.007 0.000 4.792 146 I HA -0.437 3.733 4.170 -0.000 0.000 0.050 146 I C 1.234 177.358 176.117 0.011 0.000 0.633 146 I CA 2.132 63.438 61.300 0.009 0.000 0.487 146 I CB -0.816 37.190 38.000 0.011 0.000 0.488 146 I HN 0.743 nan 8.210 nan 0.000 0.159 147 G N 0.386 109.195 108.800 0.014 0.000 5.364 147 G HA2 0.130 4.090 3.960 -0.000 0.000 0.220 147 G HA3 0.130 4.090 3.960 -0.000 0.000 0.220 147 G C -0.509 174.404 174.900 0.021 0.000 0.838 147 G CA -0.305 44.806 45.100 0.018 0.000 0.727 147 G HN 0.326 nan 8.290 nan 0.000 0.303 148 D N 1.273 121.682 120.400 0.015 0.000 2.414 148 D HA 0.451 5.091 4.640 -0.000 0.000 0.242 148 D C -0.121 176.177 176.300 -0.003 0.000 1.129 148 D CA 1.120 55.127 54.000 0.011 0.000 0.885 148 D CB 1.826 42.631 40.800 0.008 0.000 1.198 148 D HN 0.146 nan 8.370 nan 0.000 0.437 149 S N 1.355 117.039 115.700 -0.027 0.000 2.552 149 S HA 0.661 5.130 4.470 -0.000 0.000 0.272 149 S C -1.561 172.877 174.600 -0.271 0.000 1.150 149 S CA -0.701 57.427 58.200 -0.120 0.000 0.849 149 S CB 0.810 63.956 63.200 -0.091 0.000 1.113 149 S HN 0.356 nan 8.310 nan 0.000 0.458 150 L N 2.978 123.892 121.223 -0.515 0.000 2.469 150 L HA 0.703 5.043 4.340 -0.000 0.000 0.256 150 L C -1.019 175.423 176.870 -0.714 0.000 1.006 150 L CA -0.865 53.656 54.840 -0.532 0.000 0.832 150 L CB 2.515 44.508 42.059 -0.110 0.000 1.421 150 L HN 0.962 nan 8.230 nan 0.000 0.410 151 H N -0.567 118.498 119.070 -0.008 0.000 3.590 151 H HA 0.489 5.045 4.556 0.000 0.000 0.318 151 H C 0.567 175.859 175.328 -0.059 0.000 1.648 151 H CA -0.304 55.718 56.048 -0.044 0.000 1.174 151 H CB 0.124 29.865 29.762 -0.036 0.000 1.702 151 H HN 0.468 nan 8.280 nan 0.000 0.713 152 A N 0.254 123.130 122.820 0.094 0.000 2.093 152 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 152 A C 2.035 179.625 177.584 0.009 0.000 1.162 152 A CA 2.783 54.825 52.037 0.009 0.000 0.655 152 A CB -1.425 17.563 19.000 -0.020 0.000 0.805 152 A HN 0.672 nan 8.150 nan 0.000 0.461 153 S N 0.473 116.188 115.700 0.025 0.000 2.331 153 S HA -0.172 4.298 4.470 -0.000 0.000 0.208 153 S C 1.545 176.163 174.600 0.031 0.000 1.032 153 S CA 1.001 59.209 58.200 0.014 0.000 0.991 153 S CB -0.882 62.319 63.200 0.003 0.000 0.980 153 S HN 0.559 nan 8.310 nan 0.000 0.433 154 D N 2.203 122.640 120.400 0.061 0.000 2.242 154 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 154 D C 1.828 178.145 176.300 0.028 0.000 1.012 154 D CA 1.495 55.526 54.000 0.051 0.000 0.875 154 D CB -0.724 40.117 40.800 0.067 0.000 0.922 154 D HN 0.232 nan 8.370 nan 0.000 0.448 155 L N 0.128 121.362 121.223 0.018 0.000 2.705 155 L HA -0.354 3.986 4.340 -0.000 0.000 0.218 155 L C 0.553 177.423 176.870 0.000 0.000 1.743 155 L CA 2.397 57.233 54.840 -0.006 0.000 0.755 155 L CB -1.075 40.977 42.059 -0.012 0.000 1.336 155 L HN 0.303 nan 8.230 nan 0.000 0.400 156 K N -1.195 119.210 120.400 0.007 0.000 5.379 156 K HA -0.117 4.203 4.320 -0.000 0.000 0.486 156 K C -0.638 175.967 176.600 0.009 0.000 1.185 156 K CA 0.865 57.159 56.287 0.012 0.000 1.355 156 K CB -1.180 31.332 32.500 0.020 0.000 1.722 156 K HN 0.372 nan 8.250 nan 0.000 0.399 157 L N 4.555 125.782 121.223 0.006 0.000 2.290 157 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 157 L C -0.944 175.932 176.870 0.009 0.000 1.078 157 L CA -1.372 53.471 54.840 0.005 0.000 0.815 157 L CB 0.632 42.691 42.059 0.001 0.000 1.162 157 L HN 0.500 nan 8.230 nan 0.000 0.435 158 P HA 0.426 nan 4.420 nan 0.000 0.302 158 P C -2.373 174.934 177.300 0.012 0.000 1.307 158 P CA -1.016 62.093 63.100 0.015 0.000 0.754 158 P CB -0.165 31.548 31.700 0.022 0.000 1.298 159 P HA -0.217 nan 4.420 nan 0.000 0.233 159 P C 1.016 178.321 177.300 0.007 0.000 0.801 159 P CA 2.132 65.238 63.100 0.010 0.000 1.108 159 P CB -0.955 30.752 31.700 0.012 0.000 0.711 160 G N -0.307 108.498 108.800 0.007 0.000 2.990 160 G HA2 0.154 4.114 3.960 -0.000 0.000 0.256 160 G HA3 0.154 4.114 3.960 -0.000 0.000 0.256 160 G C 0.354 175.256 174.900 0.003 0.000 0.798 160 G CA -0.271 44.832 45.100 0.004 0.000 2.012 160 G HN 0.142 nan 8.290 nan 0.000 0.598 161 V N 0.281 120.197 119.914 0.003 0.000 3.830 161 V HA 0.009 4.129 4.120 -0.000 0.000 0.292 161 V C 0.666 176.761 176.094 0.001 0.000 1.192 161 V CA 0.355 62.657 62.300 0.002 0.000 1.317 161 V CB 0.200 32.024 31.823 0.002 0.000 1.115 161 V HN 0.704 nan 8.190 nan 0.000 0.501 162 E N -0.344 119.856 120.200 -0.000 0.000 7.492 162 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 162 E C -1.732 174.867 176.600 -0.001 0.000 0.895 162 E CA -0.175 56.224 56.400 -0.001 0.000 1.692 162 E CB -0.772 28.928 29.700 -0.000 0.000 0.893 162 E HN 0.526 nan 8.360 nan 0.000 0.264 163 L N 1.974 123.195 121.223 -0.003 0.000 2.401 163 L HA 0.396 4.736 4.340 -0.000 0.000 0.283 163 L C 1.646 178.513 176.870 -0.004 0.000 1.151 163 L CA 0.583 55.420 54.840 -0.005 0.000 0.942 163 L CB 0.517 42.571 42.059 -0.008 0.000 1.283 163 L HN 0.609 nan 8.230 nan 0.000 0.442 164 A N 2.332 125.152 122.820 -0.000 0.000 2.235 164 A HA 0.135 4.455 4.320 -0.000 0.000 0.208 164 A C 1.526 179.107 177.584 -0.006 0.000 1.172 164 A CA 0.387 52.423 52.037 -0.002 0.000 0.786 164 A CB -0.113 18.889 19.000 0.004 0.000 0.804 164 A HN 0.436 nan 8.150 nan 0.000 0.479 165 V N -0.917 118.993 119.914 -0.006 0.000 2.403 165 V HA 0.246 4.366 4.120 -0.000 0.000 0.145 165 V C 1.105 177.185 176.094 -0.022 0.000 0.956 165 V CA 0.984 63.275 62.300 -0.014 0.000 1.390 165 V CB 0.093 31.909 31.823 -0.012 0.000 0.853 165 V HN 0.450 nan 8.190 nan 0.000 0.427 166 S N -0.379 115.304 115.700 -0.029 0.000 2.607 166 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 166 S C -2.915 171.661 174.600 -0.039 0.000 1.148 166 S CA -1.063 57.117 58.200 -0.034 0.000 0.833 166 S CB 2.071 65.247 63.200 -0.041 0.000 1.130 166 S HN 0.452 nan 8.310 nan 0.000 0.470 167 P HA 0.076 nan 4.420 nan 0.000 0.238 167 P C -0.292 176.962 177.300 -0.076 0.000 1.679 167 P CA 0.771 63.842 63.100 -0.048 0.000 1.080 167 P CB -0.868 30.805 31.700 -0.045 0.000 1.961 168 E N 1.609 121.767 120.200 -0.070 0.000 7.681 168 E HA -0.220 4.130 4.350 -0.000 0.000 0.461 168 E C -0.863 175.646 176.600 -0.152 0.000 0.454 168 E CA 0.701 57.039 56.400 -0.103 0.000 0.808 168 E CB -0.920 28.670 29.700 -0.184 0.000 0.972 168 E HN 0.603 nan 8.360 nan 0.000 0.263 169 E N 2.367 122.516 120.200 -0.086 0.000 3.545 169 E HA 0.072 4.422 4.350 -0.000 0.000 0.137 169 E C -1.320 175.324 176.600 0.073 0.000 0.961 169 E CA 0.670 57.033 56.400 -0.061 0.000 1.550 169 E CB -0.195 29.465 29.700 -0.068 0.000 1.080 169 E HN 0.597 nan 8.360 nan 0.000 0.368 170 T N 0.122 114.886 114.554 0.350 0.000 3.352 170 T HA -0.136 4.214 4.350 -0.000 0.000 0.422 170 T C 0.285 174.992 174.700 0.011 0.000 0.769 170 T CA 0.563 62.812 62.100 0.250 0.000 2.235 170 T CB -1.516 67.519 68.868 0.279 0.000 1.726 170 T HN 0.399 nan 8.240 nan 0.000 0.747 171 I N 0.581 121.130 120.570 -0.035 0.000 2.333 171 I HA 0.618 4.788 4.170 -0.000 0.000 0.246 171 I C 0.941 177.066 176.117 0.014 0.000 1.106 171 I CA 1.970 63.192 61.300 -0.130 0.000 1.411 171 I CB -0.219 37.589 38.000 -0.320 0.000 1.082 171 I HN 0.976 nan 8.210 nan 0.000 0.420 172 A N -0.468 122.372 122.820 0.034 0.000 2.586 172 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 172 A C -1.376 176.227 177.584 0.031 0.000 1.086 172 A CA -0.164 51.961 52.037 0.146 0.000 0.665 172 A CB 0.373 19.604 19.000 0.385 0.000 1.279 172 A HN 0.841 nan 8.150 nan 0.000 0.423 173 A N -0.606 122.248 122.820 0.057 0.000 2.612 173 A HA 0.780 5.100 4.320 -0.000 0.000 0.293 173 A C -0.914 176.685 177.584 0.025 0.000 1.075 173 A CA 0.071 52.117 52.037 0.016 0.000 0.680 173 A CB 0.933 19.943 19.000 0.018 0.000 1.279 173 A HN 2.223 nan 8.150 nan 0.000 0.411 174 V N -0.836 119.086 119.914 0.014 0.000 2.513 174 V HA 0.869 4.989 4.120 -0.000 0.000 0.299 174 V C -0.209 175.891 176.094 0.011 0.000 1.035 174 V CA -0.783 61.523 62.300 0.011 0.000 0.889 174 V CB 0.952 32.778 31.823 0.005 0.000 0.988 174 V HN 1.067 nan 8.190 nan 0.000 0.440 175 V N 5.473 125.393 119.914 0.009 0.000 2.864 175 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 175 V C -2.238 173.859 176.094 0.004 0.000 1.073 175 V CA -2.139 60.165 62.300 0.008 0.000 0.956 175 V CB 3.078 34.905 31.823 0.008 0.000 1.023 175 V HN 0.977 nan 8.190 nan 0.000 0.435 176 P HA 0.343 nan 4.420 nan 0.000 0.276 176 P C -2.413 174.888 177.300 0.001 0.000 1.244 176 P CA -1.320 61.782 63.100 0.003 0.000 0.801 176 P CB 1.008 32.710 31.700 0.003 0.000 1.006 177 P HA 0.012 nan 4.420 nan 0.000 0.215 177 P C 0.422 177.722 177.300 0.000 0.000 1.160 177 P CA 1.591 64.691 63.100 -0.001 0.000 0.869 177 P CB 0.594 32.293 31.700 -0.001 0.000 0.782 178 E N -0.268 119.932 120.200 0.000 0.000 3.625 178 E HA 0.168 4.518 4.350 -0.000 0.000 0.166 178 E C -0.944 175.657 176.600 0.001 0.000 0.978 178 E CA -0.282 56.119 56.400 0.001 0.000 1.429 178 E CB 0.397 30.097 29.700 0.000 0.000 1.100 178 E HN 0.089 nan 8.360 nan 0.000 0.428 179 D N -0.273 120.128 120.400 0.002 0.000 10.694 179 D HA -0.145 4.495 4.640 -0.000 0.000 0.343 179 D C -0.852 175.449 176.300 0.002 0.000 3.140 179 D CA 0.769 54.770 54.000 0.003 0.000 2.670 179 D CB 0.314 41.116 40.800 0.003 0.000 1.232 179 D HN 0.083 nan 8.370 nan 0.000 0.946 180 V N 0.000 119.916 119.914 0.003 0.000 2.409 180 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 180 V CA 0.000 62.302 62.300 0.003 0.000 1.235 180 V CB 0.000 31.824 31.823 0.002 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556