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 1bvs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIFSVRGEVL EVALDHAVIE AAGIGYRVNA TPSALATLNQ GSQARLVTAM DATA SEQUENCE VVREDSMTLY GFSDAENRDL FLALLSVSGV GPRLAMATLA VHDAAALRQA DATA SEQUENCE LADSDVASLT RVPGIGRRGA ERIVLELADK VGPXXXXXXX XXXXXXGNAV DATA SEQUENCE RGSVVEALVG LGFAAKQAEE ATDQVLDGEX XXXXXXATSS ALRAALSLLG DATA SEQUENCE KTR 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 I N 0.790 121.460 120.570 0.166 0.000 2.530 2 I HA 0.305 4.475 4.170 0.000 0.000 0.297 2 I C -0.261 176.107 176.117 0.419 0.000 1.011 2 I CA -0.286 61.106 61.300 0.153 0.000 1.107 2 I CB 2.146 40.174 38.000 0.048 0.000 1.285 2 I HN 0.087 nan 8.210 nan 0.000 0.436 3 F N 2.489 122.432 119.950 -0.012 0.000 2.880 3 F HA 0.224 4.751 4.527 0.000 0.000 0.346 3 F C 0.538 176.342 175.800 0.006 0.000 1.054 3 F CA -0.208 57.804 58.000 0.019 0.000 1.151 3 F CB 0.628 39.642 39.000 0.024 0.000 1.066 3 F HN 0.419 nan 8.300 nan 0.000 0.566 4 S N -0.452 115.324 115.700 0.126 0.000 2.547 4 S HA 0.724 5.194 4.470 0.000 0.000 0.270 4 S C -1.580 172.998 174.600 -0.037 0.000 1.150 4 S CA -0.481 57.743 58.200 0.040 0.000 0.850 4 S CB 1.915 65.151 63.200 0.062 0.000 1.118 4 S HN -0.241 nan 8.310 nan 0.000 0.461 5 V N 3.134 123.018 119.914 -0.051 0.000 2.465 5 V HA 0.458 4.578 4.120 0.000 0.000 0.263 5 V C 0.074 176.154 176.094 -0.023 0.000 0.981 5 V CA -0.561 61.692 62.300 -0.079 0.000 0.838 5 V CB 0.839 32.583 31.823 -0.131 0.000 1.068 5 V HN 0.921 nan 8.190 nan 0.000 0.458 6 R N 2.600 123.096 120.500 -0.007 0.000 2.298 6 R HA 0.673 5.013 4.340 0.000 0.000 0.310 6 R C 0.351 176.662 176.300 0.019 0.000 1.068 6 R CA 0.705 56.809 56.100 0.008 0.000 0.957 6 R CB 1.174 31.480 30.300 0.011 0.000 1.003 6 R HN 0.729 nan 8.270 nan 0.000 0.454 7 G N 2.551 111.363 108.800 0.021 0.000 2.604 7 G HA2 0.081 4.041 3.960 0.000 0.000 0.242 7 G HA3 0.081 4.041 3.960 0.000 0.000 0.242 7 G C -1.617 173.296 174.900 0.022 0.000 1.208 7 G CA -0.592 44.526 45.100 0.030 0.000 0.912 7 G HN 0.580 nan 8.290 nan 0.000 0.502 8 E N 0.068 120.282 120.200 0.023 0.000 2.145 8 E HA 0.525 4.875 4.350 0.000 0.000 0.270 8 E C -0.844 175.763 176.600 0.011 0.000 0.906 8 E CA -0.591 55.817 56.400 0.014 0.000 0.761 8 E CB 1.840 31.546 29.700 0.011 0.000 1.116 8 E HN 0.203 nan 8.360 nan 0.000 0.408 9 V N 7.166 127.084 119.914 0.007 0.000 2.415 9 V HA 0.020 4.140 4.120 0.000 0.000 0.267 9 V C 1.086 177.181 176.094 0.001 0.000 1.042 9 V CA 0.235 62.537 62.300 0.004 0.000 1.000 9 V CB 0.251 32.074 31.823 0.000 0.000 1.015 9 V HN 0.788 nan 8.190 nan 0.000 0.478 10 L N 2.555 123.778 121.223 -0.000 0.000 2.129 10 L HA 0.325 4.665 4.340 0.000 0.000 0.200 10 L C 1.210 178.078 176.870 -0.003 0.000 1.159 10 L CA 0.499 55.337 54.840 -0.003 0.000 0.795 10 L CB -0.149 41.906 42.059 -0.007 0.000 0.951 10 L HN 0.476 nan 8.230 nan 0.000 0.463 11 E N 0.467 120.665 120.200 -0.003 0.000 2.248 11 E HA 0.361 4.711 4.350 0.000 0.000 0.272 11 E C -1.296 175.306 176.600 0.003 0.000 1.008 11 E CA -0.281 56.120 56.400 0.001 0.000 0.856 11 E CB 2.374 32.078 29.700 0.005 0.000 1.120 11 E HN -0.093 nan 8.360 nan 0.000 0.397 12 V N 2.995 122.911 119.914 0.004 0.000 2.467 12 V HA 0.244 4.364 4.120 0.000 0.000 0.260 12 V C 0.544 176.641 176.094 0.005 0.000 0.963 12 V CA -0.431 61.870 62.300 0.003 0.000 0.856 12 V CB 0.563 32.385 31.823 -0.002 0.000 1.087 12 V HN 0.775 nan 8.190 nan 0.000 0.467 13 A N 2.960 125.791 122.820 0.018 0.000 2.238 13 A HA 0.451 4.772 4.320 0.000 0.000 0.276 13 A C 1.245 178.826 177.584 -0.007 0.000 1.464 13 A CA 0.628 52.670 52.037 0.007 0.000 0.835 13 A CB 0.086 19.100 19.000 0.023 0.000 1.277 13 A HN 0.575 nan 8.150 nan 0.000 0.534 14 L N -0.537 120.671 121.223 -0.025 0.000 2.056 14 L HA 0.064 4.404 4.340 0.000 0.000 0.202 14 L C 2.119 178.977 176.870 -0.021 0.000 1.086 14 L CA 1.907 56.731 54.840 -0.027 0.000 0.758 14 L CB -1.178 40.858 42.059 -0.039 0.000 0.912 14 L HN 0.792 nan 8.230 nan 0.000 0.446 15 D N -1.323 119.059 120.400 -0.030 0.000 2.178 15 D HA -0.088 4.552 4.640 0.000 0.000 0.217 15 D C 0.845 177.186 176.300 0.069 0.000 0.992 15 D CA 0.475 54.475 54.000 -0.001 0.000 0.895 15 D CB -1.093 39.694 40.800 -0.022 0.000 1.031 15 D HN 0.329 nan 8.370 nan 0.000 0.453 16 H N 0.757 119.786 119.070 -0.068 0.000 2.998 16 H HA 0.356 4.912 4.556 0.000 0.000 0.353 16 H C -0.155 175.134 175.328 -0.066 0.000 1.099 16 H CA 0.161 56.163 56.048 -0.077 0.000 1.393 16 H CB 0.538 30.263 29.762 -0.062 0.000 1.343 16 H HN 0.386 nan 8.280 nan 0.000 0.609 17 A N 2.359 125.200 122.820 0.035 0.000 2.594 17 A HA 0.535 4.856 4.320 0.000 0.000 0.295 17 A C -1.321 176.248 177.584 -0.024 0.000 1.071 17 A CA -0.556 51.480 52.037 -0.001 0.000 0.685 17 A CB 1.642 20.626 19.000 -0.026 0.000 1.285 17 A HN 0.410 nan 8.150 nan 0.000 0.405 18 V N 2.352 122.258 119.914 -0.013 0.000 2.735 18 V HA 0.617 4.738 4.120 0.000 0.000 0.310 18 V C -0.821 175.276 176.094 0.004 0.000 1.061 18 V CA -0.412 61.880 62.300 -0.014 0.000 0.913 18 V CB 1.806 33.618 31.823 -0.018 0.000 1.005 18 V HN 0.727 nan 8.190 nan 0.000 0.428 19 I N 2.590 123.178 120.570 0.031 0.000 2.533 19 I HA 0.484 4.654 4.170 0.000 0.000 0.290 19 I C -0.226 175.938 176.117 0.078 0.000 1.056 19 I CA -0.517 60.814 61.300 0.051 0.000 1.057 19 I CB 2.233 40.269 38.000 0.059 0.000 1.240 19 I HN 0.642 nan 8.210 nan 0.000 0.423 20 E N 4.815 125.044 120.200 0.048 0.000 1.963 20 E HA 0.420 4.770 4.350 0.000 0.000 0.274 20 E C -0.302 176.344 176.600 0.077 0.000 1.061 20 E CA -0.478 55.946 56.400 0.040 0.000 0.847 20 E CB 1.019 30.725 29.700 0.009 0.000 1.083 20 E HN 0.741 nan 8.360 nan 0.000 0.402 21 A N 3.959 126.873 122.820 0.155 0.000 2.539 21 A HA 0.432 4.752 4.320 0.000 0.000 0.306 21 A C 0.636 178.291 177.584 0.118 0.000 1.392 21 A CA 0.350 52.488 52.037 0.168 0.000 1.060 21 A CB -0.325 18.865 19.000 0.316 0.000 1.134 21 A HN 0.838 nan 8.150 nan 0.000 0.542 22 A N 2.200 125.059 122.820 0.066 0.000 1.797 22 A HA 0.232 4.552 4.320 0.000 0.000 0.241 22 A C 1.971 179.577 177.584 0.038 0.000 1.262 22 A CA 1.502 53.566 52.037 0.045 0.000 0.738 22 A CB -1.409 17.618 19.000 0.045 0.000 1.189 22 A HN 3.081 nan 8.150 nan 0.000 0.272 23 G N 0.407 109.217 108.800 0.016 0.000 4.933 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.285 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.285 23 G C 0.337 175.215 174.900 -0.037 0.000 1.596 23 G CA 0.295 45.391 45.100 -0.007 0.000 1.081 23 G HN 1.771 nan 8.290 nan 0.000 0.710 24 I N 3.122 123.656 120.570 -0.061 0.000 2.948 24 I HA 0.448 4.618 4.170 0.000 0.000 0.290 24 I C 1.250 177.229 176.117 -0.230 0.000 1.226 24 I CA 1.222 62.401 61.300 -0.203 0.000 1.413 24 I CB 0.692 38.471 38.000 -0.368 0.000 1.352 24 I HN 0.770 nan 8.210 nan 0.000 0.597 25 G N 4.253 112.855 108.800 -0.330 0.000 2.557 25 G HA2 0.574 4.534 3.960 0.000 0.000 0.310 25 G HA3 0.574 4.534 3.960 0.000 0.000 0.310 25 G C -1.486 173.209 174.900 -0.343 0.000 1.328 25 G CA -0.336 44.642 45.100 -0.203 0.000 0.945 25 G HN 0.328 nan 8.290 nan 0.000 0.494 26 Y N 1.599 121.866 120.300 -0.056 0.000 2.320 26 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 26 Y C 0.959 176.788 175.900 -0.118 0.000 1.055 26 Y CA -0.821 57.232 58.100 -0.079 0.000 1.143 26 Y CB 1.442 39.861 38.460 -0.068 0.000 1.193 26 Y HN 0.355 nan 8.280 nan 0.000 0.477 27 R N 3.072 123.544 120.500 -0.046 0.000 2.267 27 R HA 0.365 4.705 4.340 0.000 0.000 0.319 27 R C -1.652 174.511 176.300 -0.229 0.000 1.067 27 R CA -0.102 55.881 56.100 -0.194 0.000 0.936 27 R CB 0.365 30.474 30.300 -0.320 0.000 1.006 27 R HN 0.589 nan 8.270 nan 0.000 0.452 28 V N 6.350 126.127 119.914 -0.228 0.000 2.276 28 V HA 0.164 4.284 4.120 0.000 0.000 0.268 28 V C 0.240 176.180 176.094 -0.256 0.000 1.032 28 V CA -0.924 61.236 62.300 -0.234 0.000 0.810 28 V CB 0.730 32.462 31.823 -0.151 0.000 1.060 28 V HN 0.785 nan 8.190 nan 0.000 0.446 29 N N 2.994 121.496 118.700 -0.330 0.000 2.293 29 N HA 0.324 5.064 4.740 0.000 0.000 0.253 29 N C 0.155 175.518 175.510 -0.244 0.000 1.248 29 N CA 0.915 53.853 53.050 -0.187 0.000 0.845 29 N CB 1.229 39.563 38.487 -0.255 0.000 1.073 29 N HN 0.821 nan 8.380 nan 0.000 0.464 30 A N 1.323 124.039 122.820 -0.173 0.000 2.588 30 A HA 0.619 4.939 4.320 0.000 0.000 0.309 30 A C -0.573 176.913 177.584 -0.163 0.000 1.173 30 A CA -0.590 51.276 52.037 -0.285 0.000 0.631 30 A CB 1.348 20.176 19.000 -0.287 0.000 1.364 30 A HN 0.532 nan 8.150 nan 0.000 0.526 31 T N -1.386 113.079 114.554 -0.149 0.000 2.930 31 T HA 0.657 5.007 4.350 0.000 0.000 0.290 31 T C -2.068 172.620 174.700 -0.021 0.000 1.052 31 T CA -1.478 60.593 62.100 -0.049 0.000 1.017 31 T CB 1.793 70.666 68.868 0.008 0.000 1.137 31 T HN 0.280 nan 8.240 nan 0.000 0.511 32 P HA -0.211 nan 4.420 nan 0.000 0.216 32 P C 1.708 179.013 177.300 0.009 0.000 1.167 32 P CA 1.945 65.046 63.100 0.001 0.000 0.933 32 P CB -0.448 31.256 31.700 0.006 0.000 0.793 33 S N -0.148 115.566 115.700 0.024 0.000 2.409 33 S HA -0.244 4.226 4.470 0.000 0.000 0.237 33 S C 2.057 176.671 174.600 0.023 0.000 1.060 33 S CA 1.968 60.187 58.200 0.032 0.000 1.052 33 S CB -1.002 62.230 63.200 0.053 0.000 0.871 33 S HN 0.363 nan 8.310 nan 0.000 0.465 34 A N 0.972 123.800 122.820 0.013 0.000 1.884 34 A HA 0.333 4.653 4.320 0.000 0.000 0.212 34 A C 2.011 179.587 177.584 -0.012 0.000 1.265 34 A CA 0.425 52.461 52.037 -0.001 0.000 0.626 34 A CB -0.836 18.151 19.000 -0.023 0.000 0.943 34 A HN 0.336 nan 8.150 nan 0.000 0.466 35 L N 0.362 121.571 121.223 -0.025 0.000 2.211 35 L HA -0.309 4.031 4.340 0.000 0.000 0.216 35 L C 2.882 179.746 176.870 -0.011 0.000 1.092 35 L CA 1.260 56.087 54.840 -0.022 0.000 0.767 35 L CB -0.679 41.365 42.059 -0.024 0.000 0.894 35 L HN 0.481 nan 8.230 nan 0.000 0.437 36 A N -0.179 122.638 122.820 -0.005 0.000 1.829 36 A HA -0.185 4.135 4.320 0.000 0.000 0.216 36 A C 1.647 179.231 177.584 0.000 0.000 1.207 36 A CA 1.942 53.978 52.037 -0.000 0.000 0.622 36 A CB -1.291 17.712 19.000 0.005 0.000 0.846 36 A HN 0.447 nan 8.150 nan 0.000 0.447 37 T N -1.101 113.454 114.554 0.003 0.000 4.282 37 T HA 0.444 4.794 4.350 0.000 0.000 0.231 37 T C -0.544 174.156 174.700 -0.000 0.000 1.004 37 T CA 0.176 62.278 62.100 0.003 0.000 1.146 37 T CB -0.542 68.329 68.868 0.006 0.000 1.285 37 T HN 0.161 nan 8.240 nan 0.000 0.971 38 L N 2.738 123.960 121.223 -0.002 0.000 2.676 38 L HA 0.398 4.739 4.340 0.000 0.000 0.262 38 L C -1.187 175.681 176.870 -0.003 0.000 0.965 38 L CA -0.743 54.095 54.840 -0.004 0.000 0.920 38 L CB 1.641 43.695 42.059 -0.009 0.000 1.260 38 L HN 0.471 nan 8.230 nan 0.000 0.422 39 N N 3.097 121.796 118.700 -0.001 0.000 2.469 39 N HA 0.240 4.980 4.740 0.000 0.000 0.253 39 N C -0.213 175.297 175.510 -0.001 0.000 0.970 39 N CA -0.364 52.686 53.050 -0.001 0.000 0.940 39 N CB 2.001 40.489 38.487 0.001 0.000 1.128 39 N HN 0.632 nan 8.380 nan 0.000 0.503 40 Q N 0.649 120.449 119.800 -0.001 0.000 2.379 40 Q HA -0.046 4.294 4.340 0.000 0.000 0.320 40 Q C 1.135 177.135 176.000 -0.000 0.000 1.153 40 Q CA 1.681 57.483 55.803 -0.001 0.000 0.993 40 Q CB 0.231 28.968 28.738 -0.001 0.000 1.265 40 Q HN 0.872 nan 8.270 nan 0.000 0.423 41 G N 1.359 110.159 108.800 0.000 0.000 2.228 41 G HA2 -0.360 3.600 3.960 0.000 0.000 0.270 41 G HA3 -0.360 3.600 3.960 0.000 0.000 0.270 41 G C 0.133 175.034 174.900 0.002 0.000 0.976 41 G CA 0.629 45.729 45.100 0.001 0.000 0.636 41 G HN 0.799 nan 8.290 nan 0.000 0.542 42 S N -0.795 114.907 115.700 0.002 0.000 2.654 42 S HA 0.664 5.135 4.470 0.000 0.000 0.283 42 S C 0.212 174.815 174.600 0.005 0.000 1.180 42 S CA 0.185 58.387 58.200 0.003 0.000 1.021 42 S CB 1.690 64.891 63.200 0.003 0.000 1.018 42 S HN 0.586 nan 8.310 nan 0.000 0.532 43 Q N 1.182 120.986 119.800 0.006 0.000 2.256 43 Q HA 0.732 5.072 4.340 0.000 0.000 0.232 43 Q C -1.011 174.993 176.000 0.007 0.000 0.965 43 Q CA 0.130 55.938 55.803 0.008 0.000 0.908 43 Q CB 1.402 30.144 28.738 0.008 0.000 1.209 43 Q HN 1.045 nan 8.270 nan 0.000 0.489 44 A N 1.880 124.705 122.820 0.008 0.000 2.599 44 A HA 0.471 4.791 4.320 0.000 0.000 0.306 44 A C -1.666 175.921 177.584 0.006 0.000 1.014 44 A CA -0.670 51.370 52.037 0.006 0.000 0.784 44 A CB 0.695 19.697 19.000 0.003 0.000 1.229 44 A HN 0.736 nan 8.150 nan 0.000 0.398 45 R N 0.983 121.487 120.500 0.007 0.000 2.668 45 R HA 0.896 5.237 4.340 0.000 0.000 0.279 45 R C -1.258 175.045 176.300 0.004 0.000 0.976 45 R CA -0.612 55.492 56.100 0.006 0.000 0.978 45 R CB 1.376 31.683 30.300 0.012 0.000 1.133 45 R HN 1.678 nan 8.270 nan 0.000 0.484 46 L N 1.998 123.220 121.223 -0.001 0.000 2.639 46 L HA 0.332 4.672 4.340 0.000 0.000 0.264 46 L C -1.369 175.501 176.870 0.001 0.000 0.948 46 L CA -0.749 54.090 54.840 -0.002 0.000 0.912 46 L CB 1.715 43.761 42.059 -0.021 0.000 1.294 46 L HN 0.411 nan 8.230 nan 0.000 0.412 47 V N 3.394 123.325 119.914 0.029 0.000 2.742 47 V HA 0.023 4.143 4.120 0.000 0.000 0.302 47 V C 1.085 177.209 176.094 0.051 0.000 1.133 47 V CA 1.323 63.649 62.300 0.045 0.000 1.284 47 V CB -0.198 31.665 31.823 0.067 0.000 0.850 47 V HN 0.997 nan 8.190 nan 0.000 0.494 48 T N 3.312 117.870 114.554 0.006 0.000 2.919 48 T HA 0.835 5.185 4.350 0.000 0.000 0.282 48 T C -0.194 174.497 174.700 -0.016 0.000 1.020 48 T CA 0.093 62.191 62.100 -0.002 0.000 0.994 48 T CB 1.704 70.572 68.868 -0.001 0.000 1.180 48 T HN 1.171 nan 8.240 nan 0.000 0.566 49 A N 2.162 125.037 122.820 0.091 0.000 2.475 49 A HA 0.459 4.779 4.320 0.000 0.000 0.300 49 A C -0.686 177.071 177.584 0.288 0.000 1.089 49 A CA -0.588 51.548 52.037 0.165 0.000 0.948 49 A CB 0.291 19.532 19.000 0.402 0.000 1.508 49 A HN 0.794 nan 8.150 nan 0.000 0.385 50 M N 4.017 123.756 119.600 0.232 0.000 2.135 50 M HA 0.464 4.944 4.480 0.000 0.000 0.345 50 M C -1.155 175.285 176.300 0.232 0.000 1.340 50 M CA -0.168 55.262 55.300 0.216 0.000 1.162 50 M CB 0.237 32.931 32.600 0.158 0.000 1.570 50 M HN 0.388 nan 8.290 nan 0.000 0.454 51 V N 5.834 125.928 119.914 0.299 0.000 2.546 51 V HA 0.372 4.492 4.120 0.000 0.000 0.284 51 V C -0.185 176.013 176.094 0.174 0.000 1.050 51 V CA -0.508 61.937 62.300 0.242 0.000 0.981 51 V CB 1.513 33.530 31.823 0.322 0.000 0.990 51 V HN 0.635 nan 8.190 nan 0.000 0.474 52 V N 6.523 126.510 119.914 0.121 0.000 2.604 52 V HA 0.751 4.871 4.120 0.000 0.000 0.305 52 V C -0.222 175.915 176.094 0.071 0.000 1.043 52 V CA -0.650 61.704 62.300 0.090 0.000 0.888 52 V CB 2.026 33.894 31.823 0.075 0.000 0.995 52 V HN 0.866 nan 8.190 nan 0.000 0.429 53 R N 2.136 122.673 120.500 0.063 0.000 2.831 53 R HA 0.391 4.731 4.340 0.000 0.000 0.266 53 R C 0.823 177.147 176.300 0.040 0.000 1.051 53 R CA -0.811 55.319 56.100 0.050 0.000 0.943 53 R CB 0.893 31.226 30.300 0.055 0.000 1.228 53 R HN 0.802 nan 8.270 nan 0.000 0.467 54 E N 0.590 120.810 120.200 0.032 0.000 2.130 54 E HA -0.221 4.129 4.350 0.000 0.000 0.196 54 E C -0.305 176.312 176.600 0.027 0.000 0.998 54 E CA 2.058 58.474 56.400 0.026 0.000 0.806 54 E CB 0.225 29.938 29.700 0.022 0.000 0.738 54 E HN 0.510 nan 8.360 nan 0.000 0.459 55 D N -0.782 119.637 120.400 0.031 0.000 2.720 55 D HA 0.165 4.805 4.640 0.000 0.000 0.285 55 D C -0.844 175.477 176.300 0.035 0.000 1.359 55 D CA -0.421 53.597 54.000 0.029 0.000 0.818 55 D CB 0.528 41.344 40.800 0.027 0.000 1.108 55 D HN -0.124 nan 8.370 nan 0.000 0.474 56 S N -0.305 115.420 115.700 0.042 0.000 2.596 56 S HA 0.644 5.114 4.470 0.000 0.000 0.270 56 S C -0.481 174.150 174.600 0.051 0.000 1.155 56 S CA -0.913 57.316 58.200 0.048 0.000 0.827 56 S CB 1.965 65.206 63.200 0.067 0.000 1.130 56 S HN 0.156 nan 8.310 nan 0.000 0.467 57 M N 2.205 121.833 119.600 0.048 0.000 5.137 57 M HA 0.102 4.582 4.480 0.000 0.000 0.603 57 M C -0.584 175.735 176.300 0.032 0.000 2.327 57 M CA 0.023 55.354 55.300 0.053 0.000 0.365 57 M CB 1.175 33.804 32.600 0.048 0.000 1.978 57 M HN 0.838 nan 8.290 nan 0.000 0.650 58 T N 1.060 115.632 114.554 0.030 0.000 2.922 58 T HA 0.796 5.146 4.350 0.000 0.000 0.285 58 T C -0.578 174.060 174.700 -0.103 0.000 1.005 58 T CA -0.217 61.837 62.100 -0.076 0.000 1.061 58 T CB 0.912 69.723 68.868 -0.095 0.000 1.007 58 T HN 0.469 nan 8.240 nan 0.000 0.502 59 L N 3.488 124.532 121.223 -0.298 0.000 2.386 59 L HA 0.543 4.883 4.340 0.000 0.000 0.271 59 L C -1.311 175.240 176.870 -0.533 0.000 0.993 59 L CA -1.138 53.564 54.840 -0.229 0.000 0.819 59 L CB 1.835 43.815 42.059 -0.132 0.000 1.294 59 L HN 0.674 nan 8.230 nan 0.000 0.414 60 Y N 0.449 120.671 120.300 -0.129 0.000 2.429 60 Y HA 0.762 5.312 4.550 0.000 0.000 0.342 60 Y C 0.601 176.127 175.900 -0.623 0.000 1.004 60 Y CA -0.891 56.965 58.100 -0.407 0.000 1.075 60 Y CB 2.316 40.486 38.460 -0.482 0.000 1.214 60 Y HN 0.538 nan 8.280 nan 0.000 0.455 61 G N 1.953 110.291 108.800 -0.771 0.000 2.524 61 G HA2 0.729 4.689 3.960 0.000 0.000 0.310 61 G HA3 0.729 4.689 3.960 0.000 0.000 0.310 61 G C -1.840 172.465 174.900 -0.991 0.000 1.279 61 G CA -0.642 44.050 45.100 -0.680 0.000 0.974 61 G HN 0.359 nan 8.290 nan 0.000 0.484 62 F N -0.261 119.620 119.950 -0.115 0.000 2.629 62 F HA 0.399 4.926 4.527 0.000 0.000 0.316 62 F C 1.526 177.287 175.800 -0.064 0.000 1.081 62 F CA -0.685 57.255 58.000 -0.100 0.000 0.954 62 F CB 1.875 40.800 39.000 -0.124 0.000 1.337 62 F HN 0.497 nan 8.300 nan 0.000 0.474 63 S N -0.830 114.960 115.700 0.150 0.000 2.420 63 S HA -0.092 4.378 4.470 0.000 0.000 0.237 63 S C -0.135 174.503 174.600 0.065 0.000 1.023 63 S CA 1.568 59.814 58.200 0.077 0.000 0.991 63 S CB -0.982 62.253 63.200 0.059 0.000 0.792 63 S HN 0.768 nan 8.310 nan 0.000 0.488 64 D N -1.763 118.680 120.400 0.072 0.000 2.623 64 D HA 0.653 5.293 4.640 0.000 0.000 0.241 64 D C 0.417 176.722 176.300 0.009 0.000 1.241 64 D CA -0.286 53.735 54.000 0.035 0.000 0.788 64 D CB 0.957 41.769 40.800 0.020 0.000 1.413 64 D HN 0.003 nan 8.370 nan 0.000 0.429 65 A N 0.391 123.215 122.820 0.006 0.000 2.032 65 A HA -0.222 4.098 4.320 0.000 0.000 0.221 65 A C 1.543 179.097 177.584 -0.049 0.000 1.165 65 A CA 1.938 53.965 52.037 -0.016 0.000 0.645 65 A CB -0.790 18.222 19.000 0.021 0.000 0.807 65 A HN 0.622 nan 8.150 nan 0.000 0.453 66 E N 0.460 120.638 120.200 -0.037 0.000 1.998 66 E HA -0.165 4.185 4.350 0.000 0.000 0.196 66 E C 1.568 178.104 176.600 -0.107 0.000 1.003 66 E CA 1.585 57.955 56.400 -0.051 0.000 0.829 66 E CB -0.522 29.161 29.700 -0.028 0.000 0.777 66 E HN 0.672 nan 8.360 nan 0.000 0.460 67 N N 0.186 118.818 118.700 -0.112 0.000 2.586 67 N HA -0.190 4.551 4.740 0.000 0.000 0.191 67 N C 1.452 176.626 175.510 -0.559 0.000 1.085 67 N CA 1.186 54.109 53.050 -0.211 0.000 0.921 67 N CB -0.090 38.343 38.487 -0.091 0.000 0.954 67 N HN 0.190 nan 8.380 nan 0.000 0.448 68 R N -0.166 120.051 120.500 -0.472 0.000 2.123 68 R HA 0.120 4.460 4.340 0.000 0.000 0.209 68 R C 0.951 177.060 176.300 -0.318 0.000 1.078 68 R CA 0.878 56.581 56.100 -0.663 0.000 1.028 68 R CB -0.138 29.986 30.300 -0.294 0.000 0.939 68 R HN -0.063 nan 8.270 nan 0.000 0.463 69 D N 1.781 122.064 120.400 -0.194 0.000 2.123 69 D HA -0.156 4.484 4.640 0.000 0.000 0.196 69 D C 2.003 178.242 176.300 -0.101 0.000 0.992 69 D CA 1.722 55.656 54.000 -0.109 0.000 0.833 69 D CB -0.180 40.582 40.800 -0.063 0.000 0.954 69 D HN 0.261 nan 8.370 nan 0.000 0.455 70 L N -0.422 120.733 121.223 -0.114 0.000 2.046 70 L HA -0.135 4.205 4.340 0.000 0.000 0.208 70 L C 2.340 179.161 176.870 -0.081 0.000 1.077 70 L CA 0.929 55.718 54.840 -0.085 0.000 0.747 70 L CB -0.884 41.132 42.059 -0.073 0.000 0.896 70 L HN -0.019 nan 8.230 nan 0.000 0.432 71 F N 1.578 121.338 119.950 -0.318 0.000 2.027 71 F HA -0.291 4.236 4.527 0.000 0.000 0.297 71 F C 2.442 178.132 175.800 -0.184 0.000 1.129 71 F CA 1.649 59.469 58.000 -0.299 0.000 1.195 71 F CB -0.652 38.015 39.000 -0.555 0.000 0.960 71 F HN -0.149 nan 8.300 nan 0.000 0.485 72 L N -0.258 120.836 121.223 -0.215 0.000 2.021 72 L HA -0.341 3.999 4.340 0.000 0.000 0.215 72 L C 2.730 179.456 176.870 -0.241 0.000 1.074 72 L CA 1.462 56.145 54.840 -0.262 0.000 0.760 72 L CB -1.342 40.659 42.059 -0.097 0.000 0.889 72 L HN 0.398 nan 8.230 nan 0.000 0.433 73 A N 0.503 123.228 122.820 -0.159 0.000 1.837 73 A HA -0.262 4.058 4.320 0.000 0.000 0.216 73 A C 2.076 179.570 177.584 -0.151 0.000 1.210 73 A CA 2.150 54.114 52.037 -0.121 0.000 0.632 73 A CB -1.074 17.876 19.000 -0.083 0.000 0.843 73 A HN 0.314 nan 8.150 nan 0.000 0.448 74 L N -0.803 120.329 121.223 -0.151 0.000 2.064 74 L HA -0.258 4.082 4.340 0.000 0.000 0.216 74 L C 2.476 179.220 176.870 -0.209 0.000 1.077 74 L CA 1.792 56.546 54.840 -0.143 0.000 0.766 74 L CB -1.092 40.901 42.059 -0.110 0.000 0.890 74 L HN 0.500 nan 8.230 nan 0.000 0.435 75 L N -0.317 120.687 121.223 -0.365 0.000 2.051 75 L HA -0.277 4.064 4.340 0.000 0.000 0.214 75 L C 2.778 179.509 176.870 -0.231 0.000 1.076 75 L CA 2.200 56.794 54.840 -0.410 0.000 0.758 75 L CB -0.908 40.761 42.059 -0.650 0.000 0.890 75 L HN 0.440 nan 8.230 nan 0.000 0.433 76 S N -1.252 114.339 115.700 -0.183 0.000 2.419 76 S HA -0.080 4.390 4.470 0.000 0.000 0.235 76 S C 1.087 175.635 174.600 -0.087 0.000 1.019 76 S CA 0.733 58.865 58.200 -0.113 0.000 0.982 76 S CB -0.707 62.440 63.200 -0.087 0.000 0.789 76 S HN 0.227 nan 8.310 nan 0.000 0.490 77 V N 1.490 121.350 119.914 -0.090 0.000 3.681 77 V HA 0.175 4.295 4.120 0.000 0.000 0.298 77 V C 1.069 177.129 176.094 -0.058 0.000 1.097 77 V CA -0.229 62.032 62.300 -0.064 0.000 1.125 77 V CB 0.687 32.475 31.823 -0.059 0.000 1.140 77 V HN 0.383 nan 8.190 nan 0.000 0.476 78 S N 0.384 116.059 115.700 -0.042 0.000 2.603 78 S HA 0.470 4.941 4.470 0.000 0.000 0.268 78 S C 1.189 175.770 174.600 -0.032 0.000 1.317 78 S CA 0.316 58.496 58.200 -0.033 0.000 1.012 78 S CB 0.816 64.002 63.200 -0.024 0.000 0.926 78 S HN 1.423 nan 8.310 nan 0.000 0.539 79 G N 1.889 110.674 108.800 -0.026 0.000 4.982 79 G HA2 -0.429 3.531 3.960 0.000 0.000 0.351 79 G HA3 -0.429 3.531 3.960 0.000 0.000 0.351 79 G C 1.155 176.039 174.900 -0.027 0.000 1.462 79 G CA 1.872 46.960 45.100 -0.020 0.000 1.248 79 G HN 1.681 nan 8.290 nan 0.000 0.842 80 V N -0.888 119.008 119.914 -0.031 0.000 2.461 80 V HA 0.068 4.188 4.120 0.000 0.000 0.210 80 V C 2.661 178.732 176.094 -0.039 0.000 0.934 80 V CA 3.291 65.568 62.300 -0.038 0.000 1.107 80 V CB -1.499 30.286 31.823 -0.064 0.000 0.916 80 V HN 2.965 nan 8.190 nan 0.000 0.512 81 G N -2.131 106.623 108.800 -0.076 0.000 2.730 81 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 81 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 81 G C -1.485 173.368 174.900 -0.078 0.000 1.343 81 G CA -0.131 44.925 45.100 -0.074 0.000 0.826 81 G HN 0.754 nan 8.290 nan 0.000 0.582 82 P HA -0.154 nan 4.420 nan 0.000 0.220 82 P C 2.033 179.395 177.300 0.104 0.000 1.144 82 P CA 1.575 64.653 63.100 -0.037 0.000 0.800 82 P CB -0.014 31.600 31.700 -0.143 0.000 0.772 83 R N -0.487 120.061 120.500 0.080 0.000 2.171 83 R HA -0.173 4.168 4.340 0.000 0.000 0.226 83 R C 1.977 178.332 176.300 0.093 0.000 1.113 83 R CA 1.443 57.597 56.100 0.090 0.000 0.887 83 R CB -2.015 28.319 30.300 0.057 0.000 0.830 83 R HN 0.165 nan 8.270 nan 0.000 0.432 84 L N 0.886 122.145 121.223 0.060 0.000 1.921 84 L HA -0.131 4.209 4.340 0.000 0.000 0.219 84 L C 2.819 179.753 176.870 0.106 0.000 1.081 84 L CA 2.114 56.990 54.840 0.060 0.000 0.771 84 L CB -1.401 40.673 42.059 0.025 0.000 0.888 84 L HN 0.448 nan 8.230 nan 0.000 0.433 85 A N -0.695 122.171 122.820 0.078 0.000 1.853 85 A HA -0.420 3.901 4.320 0.000 0.000 0.255 85 A C 2.318 180.162 177.584 0.434 0.000 2.273 85 A CA 3.154 55.288 52.037 0.161 0.000 0.797 85 A CB -0.978 17.945 19.000 -0.129 0.000 0.844 85 A HN 0.476 nan 8.150 nan 0.000 0.520 86 M N -1.293 118.598 119.600 0.485 0.000 2.200 86 M HA -0.076 4.404 4.480 0.000 0.000 0.261 86 M C 2.601 179.012 176.300 0.185 0.000 1.074 86 M CA 1.858 57.330 55.300 0.287 0.000 1.098 86 M CB -1.856 30.867 32.600 0.206 0.000 1.268 86 M HN 0.612 nan 8.290 nan 0.000 0.432 87 A N -0.148 122.756 122.820 0.139 0.000 1.923 87 A HA -0.325 3.995 4.320 0.000 0.000 0.222 87 A C 2.193 179.827 177.584 0.083 0.000 1.258 87 A CA 3.509 55.599 52.037 0.088 0.000 0.670 87 A CB -1.704 17.338 19.000 0.070 0.000 0.834 87 A HN 0.653 nan 8.150 nan 0.000 0.470 88 T N 0.504 115.117 114.554 0.098 0.000 2.544 88 T HA -0.211 4.139 4.350 0.000 0.000 0.264 88 T C 1.759 176.515 174.700 0.093 0.000 1.096 88 T CA 1.695 63.846 62.100 0.084 0.000 1.181 88 T CB -0.696 68.225 68.868 0.088 0.000 0.864 88 T HN 0.371 nan 8.240 nan 0.000 0.415 89 L N 0.905 122.206 121.223 0.130 0.000 2.450 89 L HA -0.038 4.302 4.340 0.000 0.000 0.224 89 L C 2.886 179.820 176.870 0.108 0.000 1.149 89 L CA 0.551 55.463 54.840 0.120 0.000 0.816 89 L CB -0.693 41.453 42.059 0.146 0.000 0.932 89 L HN 0.325 nan 8.230 nan 0.000 0.449 90 A N -0.490 122.386 122.820 0.093 0.000 1.897 90 A HA -0.010 4.310 4.320 0.000 0.000 0.215 90 A C 1.750 179.350 177.584 0.027 0.000 1.181 90 A CA 0.767 52.839 52.037 0.058 0.000 0.620 90 A CB -0.313 18.716 19.000 0.048 0.000 0.821 90 A HN 0.118 nan 8.150 nan 0.000 0.443 91 V N -0.292 119.630 119.914 0.013 0.000 4.875 91 V HA -0.025 4.095 4.120 0.000 0.000 0.260 91 V C 0.798 176.886 176.094 -0.011 0.000 1.090 91 V CA -0.331 61.937 62.300 -0.054 0.000 0.710 91 V CB -0.740 31.038 31.823 -0.076 0.000 1.136 91 V HN 0.619 nan 8.190 nan 0.000 0.336 92 H N 1.174 120.257 119.070 0.023 0.000 3.094 92 H HA -0.003 4.553 4.556 0.000 0.000 0.320 92 H C 0.361 175.702 175.328 0.021 0.000 1.000 92 H CA 0.078 56.138 56.048 0.019 0.000 1.413 92 H CB 0.027 29.797 29.762 0.013 0.000 1.405 92 H HN 0.750 nan 8.280 nan 0.000 0.586 93 D N 2.986 123.492 120.400 0.176 0.000 1.981 93 D HA -0.073 4.567 4.640 0.000 0.000 0.243 93 D C 1.012 177.346 176.300 0.057 0.000 1.233 93 D CA 0.227 54.282 54.000 0.092 0.000 0.945 93 D CB 0.014 40.857 40.800 0.071 0.000 1.370 93 D HN 0.521 nan 8.370 nan 0.000 0.533 94 A N -0.582 122.253 122.820 0.025 0.000 2.668 94 A HA 0.421 4.741 4.320 0.000 0.000 0.223 94 A C 1.901 179.483 177.584 -0.003 0.000 1.896 94 A CA 2.143 54.181 52.037 0.002 0.000 0.922 94 A CB -1.291 17.704 19.000 -0.009 0.000 1.713 94 A HN 1.543 nan 8.150 nan 0.000 0.750 95 A N -2.306 120.507 122.820 -0.013 0.000 5.121 95 A HA -0.217 4.103 4.320 0.000 0.000 0.365 95 A C 2.605 180.174 177.584 -0.025 0.000 1.564 95 A CA 4.315 56.340 52.037 -0.020 0.000 0.686 95 A CB -2.023 16.962 19.000 -0.026 0.000 1.542 95 A HN 2.646 nan 8.150 nan 0.000 0.421 96 A N -2.002 120.792 122.820 -0.044 0.000 1.888 96 A HA -0.287 4.033 4.320 0.000 0.000 0.249 96 A C 2.156 179.728 177.584 -0.020 0.000 2.120 96 A CA 3.585 55.586 52.037 -0.061 0.000 0.772 96 A CB -1.120 17.826 19.000 -0.089 0.000 0.844 96 A HN 1.807 nan 8.150 nan 0.000 0.525 97 L N -0.975 120.249 121.223 0.001 0.000 1.925 97 L HA -0.160 4.180 4.340 0.000 0.000 0.215 97 L C 2.591 179.459 176.870 -0.005 0.000 1.082 97 L CA 2.438 57.282 54.840 0.007 0.000 0.764 97 L CB -0.787 41.278 42.059 0.010 0.000 0.887 97 L HN 0.485 nan 8.230 nan 0.000 0.432 98 R N -0.922 119.572 120.500 -0.010 0.000 2.224 98 R HA -0.373 3.967 4.340 0.000 0.000 0.255 98 R C 2.126 178.419 176.300 -0.012 0.000 1.130 98 R CA 2.641 58.733 56.100 -0.013 0.000 0.957 98 R CB -1.313 28.978 30.300 -0.015 0.000 0.907 98 R HN 0.728 nan 8.270 nan 0.000 0.446 99 Q N 0.279 120.070 119.800 -0.015 0.000 1.806 99 Q HA -0.136 4.204 4.340 0.000 0.000 0.277 99 Q C 2.281 178.274 176.000 -0.012 0.000 0.993 99 Q CA 2.049 57.842 55.803 -0.017 0.000 0.888 99 Q CB -1.400 27.323 28.738 -0.026 0.000 0.941 99 Q HN 0.531 nan 8.270 nan 0.000 0.420 100 A N 0.370 123.184 122.820 -0.010 0.000 1.886 100 A HA -0.310 4.010 4.320 0.000 0.000 0.240 100 A C 2.362 179.945 177.584 -0.003 0.000 1.875 100 A CA 2.780 54.816 52.037 -0.003 0.000 0.760 100 A CB -1.297 17.707 19.000 0.007 0.000 0.849 100 A HN 0.946 nan 8.150 nan 0.000 0.505 101 L N -1.102 120.119 121.223 -0.004 0.000 1.965 101 L HA -0.273 4.067 4.340 0.000 0.000 0.226 101 L C 2.996 179.862 176.870 -0.006 0.000 1.083 101 L CA 2.855 57.692 54.840 -0.005 0.000 0.790 101 L CB -1.028 41.026 42.059 -0.008 0.000 0.898 101 L HN 0.592 nan 8.230 nan 0.000 0.439 102 A N 0.166 122.982 122.820 -0.008 0.000 1.877 102 A HA -0.352 3.968 4.320 0.000 0.000 0.218 102 A C 1.839 179.420 177.584 -0.006 0.000 1.301 102 A CA 2.489 54.521 52.037 -0.007 0.000 0.699 102 A CB -1.461 17.534 19.000 -0.009 0.000 0.844 102 A HN 0.703 nan 8.150 nan 0.000 0.464 103 D N 0.131 120.527 120.400 -0.007 0.000 2.390 103 D HA -0.066 4.574 4.640 0.000 0.000 0.235 103 D C 0.706 177.004 176.300 -0.003 0.000 1.040 103 D CA 1.286 55.283 54.000 -0.005 0.000 0.923 103 D CB -0.993 39.803 40.800 -0.006 0.000 0.886 103 D HN 0.918 nan 8.370 nan 0.000 0.532 104 S N 0.076 115.774 115.700 -0.003 0.000 3.378 104 S HA -0.330 4.140 4.470 0.000 0.000 0.365 104 S C 0.902 175.502 174.600 0.000 0.000 0.951 104 S CA 0.926 59.125 58.200 -0.002 0.000 1.274 104 S CB -2.034 61.165 63.200 -0.002 0.000 0.915 104 S HN 0.589 nan 8.310 nan 0.000 0.513 105 D N 0.886 121.287 120.400 0.002 0.000 2.108 105 D HA -0.206 4.434 4.640 0.000 0.000 0.190 105 D C 1.819 178.122 176.300 0.006 0.000 0.995 105 D CA 2.837 56.840 54.000 0.004 0.000 0.834 105 D CB -0.433 40.371 40.800 0.007 0.000 0.967 105 D HN 1.212 nan 8.370 nan 0.000 0.446 106 V N 0.380 120.299 119.914 0.008 0.000 0.466 106 V HA -0.435 3.685 4.120 0.000 0.000 0.092 106 V C 2.329 178.430 176.094 0.012 0.000 2.464 106 V CA 2.503 64.809 62.300 0.009 0.000 3.676 106 V CB -2.198 29.628 31.823 0.005 0.000 0.954 106 V HN 0.547 nan 8.190 nan 0.000 1.001 107 A N 0.876 123.703 122.820 0.012 0.000 1.862 107 A HA -0.323 3.997 4.320 0.000 0.000 0.214 107 A C 2.459 180.056 177.584 0.021 0.000 1.228 107 A CA 5.018 57.064 52.037 0.014 0.000 0.665 107 A CB -1.366 17.642 19.000 0.014 0.000 0.845 107 A HN 2.099 nan 8.150 nan 0.000 0.459 108 S N 0.219 115.936 115.700 0.028 0.000 2.451 108 S HA -0.336 4.135 4.470 0.000 0.000 0.272 108 S C 1.811 176.438 174.600 0.044 0.000 1.136 108 S CA 2.181 60.408 58.200 0.045 0.000 1.209 108 S CB -1.403 61.828 63.200 0.051 0.000 1.130 108 S HN 0.506 nan 8.310 nan 0.000 0.440 109 L N 1.315 122.559 121.223 0.036 0.000 2.035 109 L HA -0.244 4.096 4.340 0.000 0.000 0.243 109 L C 3.037 179.921 176.870 0.025 0.000 1.100 109 L CA 2.527 57.385 54.840 0.031 0.000 0.835 109 L CB -1.690 40.381 42.059 0.020 0.000 0.927 109 L HN 0.698 nan 8.230 nan 0.000 0.442 110 T N -0.466 114.099 114.554 0.017 0.000 2.984 110 T HA -0.301 4.049 4.350 0.000 0.000 0.268 110 T C 1.936 176.643 174.700 0.012 0.000 1.163 110 T CA 1.988 64.096 62.100 0.013 0.000 1.103 110 T CB -0.375 68.499 68.868 0.010 0.000 0.798 110 T HN 0.501 nan 8.240 nan 0.000 0.586 111 R N 0.856 121.366 120.500 0.016 0.000 2.112 111 R HA 0.030 4.370 4.340 0.000 0.000 0.242 111 R C 2.059 178.360 176.300 0.002 0.000 1.137 111 R CA 2.087 58.194 56.100 0.011 0.000 0.944 111 R CB -2.068 28.243 30.300 0.018 0.000 0.857 111 R HN 1.041 nan 8.270 nan 0.000 0.435 112 V N -1.385 118.531 119.914 0.003 0.000 3.625 112 V HA 0.355 4.475 4.120 0.000 0.000 0.302 112 V C -2.070 174.027 176.094 0.005 0.000 1.112 112 V CA -1.092 61.208 62.300 0.001 0.000 1.173 112 V CB 0.776 32.605 31.823 0.010 0.000 1.096 112 V HN 0.567 nan 8.190 nan 0.000 0.486 113 P HA 0.464 nan 4.420 nan 0.000 0.304 113 P C 0.796 178.102 177.300 0.012 0.000 1.310 113 P CA 0.522 63.626 63.100 0.007 0.000 0.796 113 P CB 1.261 32.965 31.700 0.006 0.000 1.297 114 G N -0.808 107.998 108.800 0.011 0.000 2.262 114 G HA2 -0.242 3.718 3.960 0.000 0.000 0.269 114 G HA3 -0.242 3.718 3.960 0.000 0.000 0.269 114 G C 0.211 175.118 174.900 0.010 0.000 0.984 114 G CA 0.293 45.400 45.100 0.012 0.000 0.649 114 G HN 0.524 nan 8.290 nan 0.000 0.548 115 I N 1.479 122.055 120.570 0.010 0.000 2.362 115 I HA 0.526 4.696 4.170 0.000 0.000 0.289 115 I C 0.965 177.086 176.117 0.007 0.000 0.994 115 I CA 0.127 61.432 61.300 0.009 0.000 1.158 115 I CB 1.241 39.248 38.000 0.011 0.000 1.315 115 I HN 0.126 nan 8.210 nan 0.000 0.451 116 G N 3.970 112.773 108.800 0.005 0.000 2.820 116 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 116 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 116 G C 0.795 175.697 174.900 0.004 0.000 1.323 116 G CA 0.053 45.156 45.100 0.004 0.000 1.055 116 G HN 0.662 nan 8.290 nan 0.000 0.520 117 R N -0.245 120.257 120.500 0.003 0.000 2.256 117 R HA -0.150 4.190 4.340 0.000 0.000 0.216 117 R C 2.396 178.697 176.300 0.001 0.000 1.080 117 R CA 2.561 58.663 56.100 0.003 0.000 0.848 117 R CB -1.639 28.662 30.300 0.002 0.000 0.794 117 R HN 0.650 nan 8.270 nan 0.000 0.438 118 R N -0.022 120.478 120.500 0.000 0.000 2.224 118 R HA -0.178 4.162 4.340 0.000 0.000 0.255 118 R C 2.593 178.891 176.300 -0.002 0.000 1.130 118 R CA 2.938 59.037 56.100 -0.001 0.000 0.957 118 R CB -1.536 28.763 30.300 -0.002 0.000 0.907 118 R HN 0.700 nan 8.270 nan 0.000 0.446 119 G N -1.044 107.754 108.800 -0.002 0.000 2.545 119 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 119 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 119 G C 1.559 176.457 174.900 -0.003 0.000 1.218 119 G CA 1.609 46.707 45.100 -0.003 0.000 0.787 119 G HN 0.590 nan 8.290 nan 0.000 0.571 120 A N 0.812 123.632 122.820 0.000 0.000 1.896 120 A HA -0.215 4.106 4.320 0.000 0.000 0.220 120 A C 2.110 179.693 177.584 -0.001 0.000 1.206 120 A CA 2.492 54.530 52.037 0.002 0.000 0.647 120 A CB -0.806 18.197 19.000 0.005 0.000 0.828 120 A HN 0.492 nan 8.150 nan 0.000 0.455 121 E N -1.004 119.195 120.200 -0.002 0.000 2.019 121 E HA -0.259 4.091 4.350 0.000 0.000 0.208 121 E C 2.294 178.891 176.600 -0.006 0.000 1.030 121 E CA 1.775 58.173 56.400 -0.003 0.000 0.856 121 E CB -0.236 29.462 29.700 -0.003 0.000 0.781 121 E HN 0.502 nan 8.360 nan 0.000 0.471 122 R N 0.133 120.629 120.500 -0.007 0.000 2.159 122 R HA -0.251 4.089 4.340 0.000 0.000 0.252 122 R C 2.359 178.651 176.300 -0.014 0.000 1.144 122 R CA 1.914 58.008 56.100 -0.011 0.000 0.961 122 R CB -0.625 29.668 30.300 -0.012 0.000 0.877 122 R HN 0.293 nan 8.270 nan 0.000 0.444 123 I N 0.405 120.967 120.570 -0.013 0.000 2.069 123 I HA -0.283 3.888 4.170 0.000 0.000 0.237 123 I C 2.535 178.643 176.117 -0.015 0.000 1.053 123 I CA 1.632 62.922 61.300 -0.016 0.000 1.311 123 I CB -1.409 36.584 38.000 -0.012 0.000 1.030 123 I HN 0.038 nan 8.210 nan 0.000 0.398 124 V N 1.771 121.679 119.914 -0.010 0.000 2.250 124 V HA -0.315 3.805 4.120 0.000 0.000 0.250 124 V C 2.716 178.804 176.094 -0.010 0.000 1.060 124 V CA 2.296 64.591 62.300 -0.008 0.000 1.030 124 V CB -1.277 30.543 31.823 -0.005 0.000 0.643 124 V HN 0.522 nan 8.190 nan 0.000 0.445 125 L N -0.253 120.965 121.223 -0.009 0.000 2.129 125 L HA -0.146 4.194 4.340 0.000 0.000 0.212 125 L C 1.962 178.825 176.870 -0.012 0.000 1.087 125 L CA 2.026 56.861 54.840 -0.009 0.000 0.757 125 L CB -0.363 41.691 42.059 -0.008 0.000 0.896 125 L HN 0.295 nan 8.230 nan 0.000 0.434 126 E N -0.323 119.868 120.200 -0.015 0.000 2.405 126 E HA 0.199 4.549 4.350 0.000 0.000 0.214 126 E C 0.577 177.165 176.600 -0.021 0.000 1.101 126 E CA 0.096 56.485 56.400 -0.018 0.000 1.254 126 E CB 0.471 30.158 29.700 -0.022 0.000 1.240 126 E HN 0.619 nan 8.360 nan 0.000 0.439 127 L N -2.006 119.206 121.223 -0.018 0.000 2.304 127 L HA 0.152 4.492 4.340 0.000 0.000 0.247 127 L C 1.969 178.831 176.870 -0.015 0.000 1.110 127 L CA 0.678 55.507 54.840 -0.019 0.000 1.249 127 L CB -0.477 41.568 42.059 -0.023 0.000 2.495 127 L HN 0.073 nan 8.230 nan 0.000 0.543 128 A N 1.088 123.901 122.820 -0.012 0.000 1.944 128 A HA -0.395 3.925 4.320 0.000 0.000 0.222 128 A C 1.615 179.193 177.584 -0.009 0.000 1.237 128 A CA 2.894 54.925 52.037 -0.010 0.000 0.668 128 A CB -0.910 18.086 19.000 -0.008 0.000 0.830 128 A HN 0.632 nan 8.150 nan 0.000 0.471 129 D N -0.104 120.290 120.400 -0.009 0.000 2.120 129 D HA -0.151 4.489 4.640 0.000 0.000 0.216 129 D C 1.555 177.850 176.300 -0.008 0.000 0.999 129 D CA 2.011 56.007 54.000 -0.008 0.000 0.903 129 D CB -0.293 40.502 40.800 -0.007 0.000 1.104 129 D HN 0.695 nan 8.370 nan 0.000 0.466 130 K N -0.556 119.838 120.400 -0.010 0.000 3.065 130 K HA 0.388 4.708 4.320 0.000 0.000 0.355 130 K C -0.104 176.488 176.600 -0.012 0.000 1.026 130 K CA -0.458 55.823 56.287 -0.010 0.000 1.177 130 K CB -0.196 32.298 32.500 -0.011 0.000 1.076 130 K HN 0.202 nan 8.250 nan 0.000 0.456 131 V N -1.921 117.984 119.914 -0.015 0.000 3.349 131 V HA -0.071 4.049 4.120 0.000 0.000 0.482 131 V C 0.583 176.669 176.094 -0.013 0.000 0.682 131 V CA 0.238 62.527 62.300 -0.019 0.000 2.026 131 V CB -1.062 30.750 31.823 -0.019 0.000 2.475 131 V HN 1.231 nan 8.190 nan 0.000 0.501 132 G N 2.747 111.538 108.800 -0.016 0.000 2.714 132 G HA2 0.387 4.347 3.960 0.000 0.000 0.278 132 G HA3 0.387 4.347 3.960 0.000 0.000 0.278 132 G C -1.948 172.948 174.900 -0.005 0.000 1.288 132 G CA 0.247 45.342 45.100 -0.009 0.000 1.027 132 G HN 0.880 nan 8.290 nan 0.000 0.607 148 N N 0.342 119.043 118.700 0.001 0.000 2.171 148 N HA -0.000 4.740 4.740 0.000 0.000 0.184 148 N C 2.703 178.214 175.510 0.002 0.000 1.021 148 N CA 1.371 54.422 53.050 0.000 0.000 0.854 148 N CB 0.090 38.578 38.487 0.000 0.000 0.994 148 N HN 0.405 nan 8.380 nan 0.000 0.426 149 A N 0.718 123.539 122.820 0.002 0.000 1.909 149 A HA -0.248 4.072 4.320 0.000 0.000 0.221 149 A C 2.285 179.872 177.584 0.004 0.000 1.223 149 A CA 1.982 54.022 52.037 0.004 0.000 0.658 149 A CB -1.316 17.686 19.000 0.004 0.000 0.831 149 A HN 0.211 nan 8.150 nan 0.000 0.462 150 V N -0.239 119.678 119.914 0.004 0.000 2.277 150 V HA -0.359 3.761 4.120 0.000 0.000 0.253 150 V C 2.669 178.765 176.094 0.004 0.000 1.067 150 V CA 2.654 64.957 62.300 0.004 0.000 1.047 150 V CB -0.773 31.052 31.823 0.003 0.000 0.649 150 V HN 0.664 nan 8.190 nan 0.000 0.447 151 R N -0.404 120.097 120.500 0.002 0.000 2.152 151 R HA -0.102 4.238 4.340 0.000 0.000 0.232 151 R C 2.136 178.439 176.300 0.004 0.000 1.117 151 R CA 1.252 57.353 56.100 0.002 0.000 0.981 151 R CB -0.503 29.797 30.300 -0.001 0.000 0.870 151 R HN 0.621 nan 8.270 nan 0.000 0.451 152 G N -0.097 108.706 108.800 0.006 0.000 2.733 152 G HA2 -0.242 3.718 3.960 0.000 0.000 0.213 152 G HA3 -0.242 3.718 3.960 0.000 0.000 0.213 152 G C 1.242 176.149 174.900 0.011 0.000 1.351 152 G CA 0.900 46.004 45.100 0.008 0.000 0.853 152 G HN 0.396 nan 8.290 nan 0.000 0.590 153 S N 0.428 116.135 115.700 0.012 0.000 2.425 153 S HA -0.295 4.175 4.470 0.000 0.000 0.256 153 S C 2.269 176.880 174.600 0.018 0.000 1.101 153 S CA 1.948 60.157 58.200 0.014 0.000 1.188 153 S CB -1.168 62.040 63.200 0.013 0.000 1.085 153 S HN 0.207 nan 8.310 nan 0.000 0.439 154 V N 1.825 121.749 119.914 0.017 0.000 2.227 154 V HA -0.261 3.859 4.120 0.000 0.000 0.249 154 V C 2.427 178.538 176.094 0.028 0.000 1.046 154 V CA 2.196 64.508 62.300 0.021 0.000 1.015 154 V CB -1.139 30.692 31.823 0.013 0.000 0.648 154 V HN 0.439 nan 8.190 nan 0.000 0.460 155 V N -0.206 119.721 119.914 0.022 0.000 2.233 155 V HA -0.396 3.724 4.120 0.000 0.000 0.256 155 V C 2.679 178.796 176.094 0.040 0.000 1.069 155 V CA 2.663 64.980 62.300 0.028 0.000 1.054 155 V CB -0.741 31.093 31.823 0.018 0.000 0.664 155 V HN 0.735 nan 8.190 nan 0.000 0.453 156 E N 0.026 120.244 120.200 0.031 0.000 2.068 156 E HA -0.288 4.062 4.350 0.000 0.000 0.207 156 E C 2.189 178.813 176.600 0.041 0.000 1.032 156 E CA 2.250 58.669 56.400 0.031 0.000 0.839 156 E CB -0.948 28.765 29.700 0.022 0.000 0.758 156 E HN 0.577 nan 8.360 nan 0.000 0.457 157 A N 1.374 124.218 122.820 0.040 0.000 1.870 157 A HA -0.270 4.050 4.320 0.000 0.000 0.219 157 A C 2.279 179.909 177.584 0.077 0.000 1.286 157 A CA 2.477 54.542 52.037 0.047 0.000 0.682 157 A CB -1.176 17.852 19.000 0.047 0.000 0.844 157 A HN 0.367 nan 8.150 nan 0.000 0.460 158 L N -0.373 120.921 121.223 0.119 0.000 2.034 158 L HA -0.237 4.103 4.340 0.000 0.000 0.217 158 L C 2.753 179.738 176.870 0.192 0.000 1.077 158 L CA 2.183 57.166 54.840 0.238 0.000 0.769 158 L CB -1.725 40.457 42.059 0.204 0.000 0.890 158 L HN 0.322 nan 8.230 nan 0.000 0.435 159 V N -0.211 119.773 119.914 0.117 0.000 2.287 159 V HA -0.218 3.902 4.120 0.000 0.000 0.248 159 V C 2.669 178.787 176.094 0.041 0.000 1.053 159 V CA 1.738 64.086 62.300 0.080 0.000 1.027 159 V CB -1.627 30.227 31.823 0.052 0.000 0.646 159 V HN 0.547 nan 8.190 nan 0.000 0.447 160 G N 1.018 109.837 108.800 0.032 0.000 2.586 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 160 G C 1.378 176.266 174.900 -0.020 0.000 1.216 160 G CA 1.190 46.295 45.100 0.007 0.000 0.786 160 G HN 0.489 nan 8.290 nan 0.000 0.583 161 L N 0.983 122.188 121.223 -0.030 0.000 2.651 161 L HA 0.095 4.435 4.340 0.000 0.000 0.236 161 L C 2.139 178.893 176.870 -0.193 0.000 1.173 161 L CA 0.947 55.722 54.840 -0.108 0.000 0.843 161 L CB -1.070 40.914 42.059 -0.124 0.000 0.964 161 L HN 0.572 nan 8.230 nan 0.000 0.454 162 G N -1.179 107.551 108.800 -0.117 0.000 2.176 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 162 G C 0.101 174.939 174.900 -0.104 0.000 0.986 162 G CA -0.505 44.521 45.100 -0.123 0.000 0.643 162 G HN 0.147 nan 8.290 nan 0.000 0.522 163 F N 1.481 121.429 119.950 -0.002 0.000 2.435 163 F HA 0.657 5.184 4.527 0.000 0.000 0.316 163 F C 1.072 176.871 175.800 -0.002 0.000 1.220 163 F CA -0.103 57.896 58.000 -0.002 0.000 1.241 163 F CB 0.867 39.866 39.000 -0.002 0.000 1.234 163 F HN 0.323 nan 8.300 nan 0.000 0.569 164 A N 1.169 124.149 122.820 0.266 0.000 2.310 164 A HA 0.721 5.041 4.320 0.000 0.000 0.299 164 A C -0.052 177.587 177.584 0.090 0.000 1.147 164 A CA -0.157 51.956 52.037 0.127 0.000 0.818 164 A CB 0.203 19.258 19.000 0.092 0.000 1.096 164 A HN 0.948 nan 8.150 nan 0.000 0.495 165 A N 1.606 124.461 122.820 0.058 0.000 2.256 165 A HA 0.493 4.813 4.320 0.000 0.000 0.276 165 A C 0.828 178.421 177.584 0.016 0.000 1.259 165 A CA 0.244 52.301 52.037 0.033 0.000 0.813 165 A CB -0.293 18.722 19.000 0.026 0.000 1.200 165 A HN 1.385 nan 8.150 nan 0.000 0.506 166 K N -1.622 118.779 120.400 0.003 0.000 3.003 166 K HA -0.299 4.022 4.320 0.000 0.000 0.257 166 K C 0.234 176.826 176.600 -0.013 0.000 0.958 166 K CA 1.332 57.616 56.287 -0.005 0.000 0.707 166 K CB -1.335 31.165 32.500 0.001 0.000 1.279 166 K HN 0.871 nan 8.250 nan 0.000 0.479 167 Q N -2.258 117.526 119.800 -0.027 0.000 1.423 167 Q HA 0.178 4.518 4.340 0.000 0.000 0.149 167 Q C 1.240 177.172 176.000 -0.112 0.000 0.622 167 Q CA 0.813 56.581 55.803 -0.058 0.000 0.651 167 Q CB -0.425 28.299 28.738 -0.024 0.000 1.132 167 Q HN 0.191 nan 8.270 nan 0.000 0.346 168 A N 1.899 124.681 122.820 -0.064 0.000 1.826 168 A HA -0.084 4.236 4.320 0.000 0.000 0.214 168 A C 1.776 179.315 177.584 -0.075 0.000 1.212 168 A CA 1.635 53.627 52.037 -0.075 0.000 0.605 168 A CB -0.823 18.184 19.000 0.013 0.000 0.861 168 A HN 0.566 nan 8.150 nan 0.000 0.447 169 E N 0.805 120.982 120.200 -0.038 0.000 2.108 169 E HA -0.255 4.095 4.350 0.000 0.000 0.203 169 E C 0.386 176.959 176.600 -0.045 0.000 1.022 169 E CA 1.405 57.785 56.400 -0.032 0.000 0.823 169 E CB -0.626 29.063 29.700 -0.019 0.000 0.744 169 E HN 0.703 nan 8.360 nan 0.000 0.456 170 E N 0.577 120.745 120.200 -0.053 0.000 1.858 170 E HA 0.218 4.568 4.350 0.000 0.000 0.278 170 E C -0.073 176.477 176.600 -0.083 0.000 1.172 170 E CA 0.251 56.617 56.400 -0.056 0.000 1.127 170 E CB 0.343 30.013 29.700 -0.051 0.000 1.084 170 E HN 0.442 nan 8.360 nan 0.000 0.455 171 A N 1.147 123.921 122.820 -0.077 0.000 3.521 171 A HA -0.125 4.195 4.320 0.000 0.000 0.195 171 A C 1.762 179.305 177.584 -0.068 0.000 1.335 171 A CA 0.210 52.191 52.037 -0.094 0.000 1.205 171 A CB -0.520 18.384 19.000 -0.159 0.000 0.861 171 A HN 0.412 nan 8.150 nan 0.000 0.397 172 T N 1.106 115.624 114.554 -0.060 0.000 2.569 172 T HA -0.136 4.214 4.350 0.000 0.000 0.263 172 T C 1.448 176.131 174.700 -0.029 0.000 1.074 172 T CA 1.654 63.732 62.100 -0.037 0.000 1.176 172 T CB -0.616 68.236 68.868 -0.027 0.000 0.863 172 T HN 0.466 nan 8.240 nan 0.000 0.410 173 D N 0.940 121.324 120.400 -0.027 0.000 2.177 173 D HA -0.217 4.423 4.640 0.000 0.000 0.189 173 D C 2.194 178.480 176.300 -0.022 0.000 1.002 173 D CA 1.765 55.752 54.000 -0.021 0.000 0.845 173 D CB -0.748 40.039 40.800 -0.021 0.000 0.960 173 D HN 0.497 nan 8.370 nan 0.000 0.447 174 Q N 0.383 120.166 119.800 -0.028 0.000 2.274 174 Q HA -0.248 4.092 4.340 0.000 0.000 0.217 174 Q C 2.022 178.009 176.000 -0.022 0.000 1.008 174 Q CA 2.240 58.027 55.803 -0.027 0.000 0.925 174 Q CB -0.012 28.705 28.738 -0.035 0.000 0.957 174 Q HN 0.200 nan 8.270 nan 0.000 0.416 175 V N 0.211 120.112 119.914 -0.023 0.000 2.232 175 V HA -0.247 3.873 4.120 0.000 0.000 0.239 175 V C 2.198 178.284 176.094 -0.013 0.000 1.040 175 V CA 1.516 63.805 62.300 -0.017 0.000 0.996 175 V CB -1.076 30.737 31.823 -0.017 0.000 0.638 175 V HN 0.562 nan 8.190 nan 0.000 0.453 176 L N 1.165 122.382 121.223 -0.011 0.000 2.085 176 L HA -0.239 4.101 4.340 0.000 0.000 0.218 176 L C 1.058 177.923 176.870 -0.008 0.000 1.080 176 L CA 2.081 56.916 54.840 -0.008 0.000 0.776 176 L CB -1.140 40.914 42.059 -0.008 0.000 0.891 176 L HN 0.407 nan 8.230 nan 0.000 0.437 177 D N 0.378 120.772 120.400 -0.010 0.000 2.885 177 D HA 0.369 5.009 4.640 0.000 0.000 0.234 177 D C 1.196 177.490 176.300 -0.010 0.000 1.129 177 D CA 0.920 54.915 54.000 -0.010 0.000 0.991 177 D CB -0.184 40.609 40.800 -0.011 0.000 1.137 177 D HN 0.584 nan 8.370 nan 0.000 0.459 178 G N -0.036 108.759 108.800 -0.008 0.000 4.378 178 G HA2 -0.112 3.849 3.960 0.000 0.000 0.191 178 G HA3 -0.112 3.849 3.960 0.000 0.000 0.191 178 G C 0.502 175.398 174.900 -0.006 0.000 0.748 178 G CA -0.502 44.593 45.100 -0.008 0.000 0.826 178 G HN 0.266 nan 8.290 nan 0.000 0.464 188 T N 0.994 115.551 114.554 0.005 0.000 3.083 188 T HA -0.294 4.056 4.350 0.000 0.000 0.250 188 T C 1.610 176.315 174.700 0.008 0.000 1.037 188 T CA 3.527 65.631 62.100 0.007 0.000 1.182 188 T CB -0.247 68.626 68.868 0.008 0.000 0.782 188 T HN 1.290 nan 8.240 nan 0.000 0.533 189 S N -0.276 115.429 115.700 0.008 0.000 2.641 189 S HA 0.082 4.552 4.470 0.000 0.000 0.239 189 S C 2.193 176.798 174.600 0.008 0.000 1.081 189 S CA 0.635 58.840 58.200 0.009 0.000 0.904 189 S CB -0.141 63.064 63.200 0.009 0.000 0.803 189 S HN 0.701 nan 8.310 nan 0.000 0.510 190 S N 3.157 118.861 115.700 0.006 0.000 2.441 190 S HA -0.095 4.375 4.470 0.000 0.000 0.242 190 S C 1.726 176.329 174.600 0.005 0.000 1.018 190 S CA 0.872 59.075 58.200 0.005 0.000 0.988 190 S CB -0.769 62.433 63.200 0.003 0.000 0.778 190 S HN 0.622 nan 8.310 nan 0.000 0.498 191 A N 3.113 125.936 122.820 0.005 0.000 2.243 191 A HA 0.233 4.553 4.320 0.000 0.000 0.195 191 A C 1.948 179.537 177.584 0.008 0.000 1.405 191 A CA 0.973 53.012 52.037 0.004 0.000 0.651 191 A CB -1.432 17.570 19.000 0.004 0.000 1.010 191 A HN 0.507 nan 8.150 nan 0.000 0.506 192 L N 0.296 121.526 121.223 0.012 0.000 2.403 192 L HA -0.368 3.972 4.340 0.000 0.000 0.237 192 L C 2.470 179.355 176.870 0.024 0.000 1.138 192 L CA 3.028 57.881 54.840 0.022 0.000 0.841 192 L CB -1.282 40.792 42.059 0.026 0.000 0.979 192 L HN 0.641 nan 8.230 nan 0.000 0.435 193 R N -1.080 119.432 120.500 0.020 0.000 2.261 193 R HA -0.136 4.204 4.340 0.000 0.000 0.236 193 R C 1.866 178.175 176.300 0.015 0.000 1.141 193 R CA 1.104 57.215 56.100 0.020 0.000 1.001 193 R CB -0.631 29.677 30.300 0.014 0.000 0.866 193 R HN 0.637 nan 8.270 nan 0.000 0.468 194 A N 1.690 124.515 122.820 0.009 0.000 1.864 194 A HA 0.183 4.503 4.320 0.000 0.000 0.213 194 A C 2.452 180.033 177.584 -0.004 0.000 1.266 194 A CA 0.783 52.821 52.037 0.002 0.000 0.612 194 A CB -0.892 18.106 19.000 -0.003 0.000 0.940 194 A HN 0.266 nan 8.150 nan 0.000 0.463 195 A N 0.342 123.156 122.820 -0.009 0.000 1.882 195 A HA -0.256 4.064 4.320 0.000 0.000 0.220 195 A C 2.169 179.735 177.584 -0.031 0.000 1.253 195 A CA 2.205 54.223 52.037 -0.032 0.000 0.664 195 A CB -1.283 17.697 19.000 -0.033 0.000 0.838 195 A HN 0.590 nan 8.150 nan 0.000 0.460 196 L N -0.493 120.744 121.223 0.022 0.000 2.042 196 L HA -0.201 4.139 4.340 0.000 0.000 0.210 196 L C 2.792 179.687 176.870 0.042 0.000 1.076 196 L CA 1.681 56.565 54.840 0.074 0.000 0.749 196 L CB -0.870 41.269 42.059 0.132 0.000 0.893 196 L HN 0.525 nan 8.230 nan 0.000 0.432 197 S N 0.147 115.863 115.700 0.026 0.000 2.402 197 S HA -0.218 4.252 4.470 0.000 0.000 0.233 197 S C 1.866 176.467 174.600 0.002 0.000 1.030 197 S CA 1.467 59.676 58.200 0.016 0.000 1.003 197 S CB -0.204 63.002 63.200 0.009 0.000 0.813 197 S HN 0.401 nan 8.310 nan 0.000 0.477 198 L N 0.429 121.643 121.223 -0.016 0.000 1.995 198 L HA 0.092 4.432 4.340 0.000 0.000 0.206 198 L C 1.971 178.817 176.870 -0.041 0.000 1.098 198 L CA 1.349 56.169 54.840 -0.033 0.000 0.762 198 L CB -0.549 41.479 42.059 -0.052 0.000 0.900 198 L HN 0.298 nan 8.230 nan 0.000 0.441 199 L N 0.946 122.115 121.223 -0.089 0.000 2.502 199 L HA -0.248 4.092 4.340 0.000 0.000 0.224 199 L C 2.140 179.013 176.870 0.005 0.000 1.131 199 L CA 1.412 56.181 54.840 -0.119 0.000 0.789 199 L CB -1.339 40.530 42.059 -0.317 0.000 0.907 199 L HN 0.494 nan 8.230 nan 0.000 0.445 200 G N -1.232 107.584 108.800 0.026 0.000 2.848 200 G HA2 -0.133 3.827 3.960 0.000 0.000 0.208 200 G HA3 -0.133 3.827 3.960 0.000 0.000 0.208 200 G C 1.304 176.220 174.900 0.025 0.000 1.152 200 G CA 0.444 45.572 45.100 0.046 0.000 0.789 200 G HN 0.424 nan 8.290 nan 0.000 0.531 201 K N -0.247 120.157 120.400 0.007 0.000 2.227 201 K HA -0.314 4.006 4.320 0.000 0.000 0.199 201 K C 0.213 176.817 176.600 0.007 0.000 0.720 201 K CA 2.330 58.617 56.287 0.001 0.000 1.122 201 K CB -1.308 31.192 32.500 -0.001 0.000 0.940 201 K HN 0.274 nan 8.250 nan 0.000 0.659 202 T N 2.830 117.392 114.554 0.013 0.000 2.811 202 T HA 0.267 4.617 4.350 0.000 0.000 0.309 202 T C -0.396 174.314 174.700 0.016 0.000 1.005 202 T CA -0.622 61.486 62.100 0.013 0.000 0.955 202 T CB 1.036 69.911 68.868 0.012 0.000 0.970 202 T HN 0.389 nan 8.240 nan 0.000 0.496 203 R N 0.000 120.508 120.500 0.014 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.109 56.100 0.015 0.000 0.921 203 R CB 0.000 30.307 30.300 0.012 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535