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 2ntm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 0.000 176.483 176.300 0.305 0.000 1.140 1 M CA 0.000 55.445 55.300 0.242 0.000 0.988 1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 Y N 3.749 124.144 120.300 0.158 0.000 2.425 2 Y HA 0.491 4.723 4.550 -0.530 0.000 0.347 2 Y C 0.615 176.620 175.900 0.174 0.000 0.976 2 Y CA -0.006 58.217 58.100 0.205 0.000 1.190 2 Y CB 0.446 39.042 38.460 0.228 0.000 1.136 2 Y HN 0.179 nan 8.280 nan 0.000 0.517 3 L N 6.086 127.196 121.223 -0.188 0.000 2.607 3 L HA 0.311 4.335 4.340 -0.527 0.000 0.228 3 L C 1.461 178.111 176.870 -0.367 0.000 1.123 3 L CA 0.334 55.021 54.840 -0.256 0.000 0.890 3 L CB -0.824 41.018 42.059 -0.361 0.000 1.103 3 L HN 1.023 nan 8.230 nan 0.000 0.468 4 G N 1.160 109.521 108.800 -0.732 0.000 2.527 4 G HA2 -0.296 3.348 3.960 -0.527 0.000 0.268 4 G HA3 -0.296 3.348 3.960 -0.527 0.000 0.268 4 G C -0.211 174.510 174.900 -0.299 0.000 1.175 4 G CA -0.280 44.492 45.100 -0.548 0.000 0.962 4 G HN 0.245 nan 8.290 nan 0.000 0.560 5 R N 0.171 120.513 120.500 -0.264 0.000 2.390 5 R HA 0.718 4.741 4.340 -0.527 0.000 0.291 5 R C 0.352 176.528 176.300 -0.205 0.000 1.070 5 R CA -0.042 55.935 56.100 -0.204 0.000 1.014 5 R CB 0.384 30.643 30.300 -0.068 0.000 1.007 5 R HN 0.547 nan 8.270 nan 0.000 0.466 6 I N 4.179 124.603 120.570 -0.243 0.000 2.569 6 I HA 0.471 4.324 4.170 -0.527 0.000 0.296 6 I C -0.884 175.183 176.117 -0.083 0.000 1.028 6 I CA -1.378 59.877 61.300 -0.075 0.000 1.082 6 I CB 1.582 39.617 38.000 0.060 0.000 1.264 6 I HN 0.341 nan 8.210 nan 0.000 0.429 7 L N 3.435 124.728 121.223 0.117 0.000 2.350 7 L HA 1.097 5.120 4.340 -0.527 0.000 0.260 7 L C -0.822 176.177 176.870 0.215 0.000 1.015 7 L CA -0.657 54.295 54.840 0.188 0.000 0.821 7 L CB 1.865 44.082 42.059 0.263 0.000 1.370 7 L HN 0.661 nan 8.230 nan 0.000 0.416 8 A N 1.018 123.938 122.820 0.167 0.000 2.539 8 A HA 0.951 4.955 4.320 -0.527 0.000 0.296 8 A C -1.391 176.179 177.584 -0.024 0.000 1.073 8 A CA -0.388 51.738 52.037 0.149 0.000 0.700 8 A CB 2.037 21.113 19.000 0.128 0.000 1.296 8 A HN 1.577 nan 8.150 nan 0.000 0.405 9 V N 0.088 119.885 119.914 -0.196 0.000 3.178 9 V HA 0.942 4.746 4.120 -0.527 0.000 0.302 9 V C 0.036 175.688 176.094 -0.738 0.000 1.262 9 V CA 0.875 62.859 62.300 -0.526 0.000 1.030 9 V CB 2.074 33.742 31.823 -0.257 0.000 1.074 9 V HN 2.706 nan 8.190 nan 0.000 0.438 10 G N 4.003 112.208 108.800 -0.991 0.000 2.340 10 G HA2 0.299 3.942 3.960 -0.527 0.000 0.282 10 G HA3 0.299 3.942 3.960 -0.527 0.000 0.282 10 G C -1.706 172.859 174.900 -0.559 0.000 1.312 10 G CA -0.716 44.005 45.100 -0.631 0.000 0.942 10 G HN 0.885 nan 8.290 nan 0.000 0.495 11 R N 0.414 120.830 120.500 -0.140 0.000 2.686 11 R HA 0.648 4.672 4.340 -0.527 0.000 0.283 11 R C -0.395 176.008 176.300 0.171 0.000 0.978 11 R CA -0.897 55.213 56.100 0.017 0.000 0.897 11 R CB 2.047 32.324 30.300 -0.038 0.000 1.192 11 R HN 0.840 nan 8.270 nan 0.000 0.457 12 N N -0.904 117.931 118.700 0.225 0.000 3.167 12 N HA 0.084 4.507 4.740 -0.527 0.000 0.323 12 N C 0.501 176.094 175.510 0.139 0.000 1.478 12 N CA -0.763 52.410 53.050 0.206 0.000 0.753 12 N CB 0.169 38.817 38.487 0.269 0.000 1.721 12 N HN 0.375 nan 8.380 nan 0.000 0.618 13 S N -1.217 114.553 115.700 0.116 0.000 2.469 13 S HA -0.092 4.062 4.470 -0.527 0.000 0.238 13 S C 0.449 175.111 174.600 0.104 0.000 0.998 13 S CA 0.758 59.008 58.200 0.084 0.000 0.957 13 S CB -0.690 62.546 63.200 0.059 0.000 0.764 13 S HN 0.566 nan 8.310 nan 0.000 0.514 14 N N 1.368 120.178 118.700 0.182 0.000 2.254 14 N HA 0.353 4.777 4.740 -0.527 0.000 0.190 14 N C 0.847 176.554 175.510 0.328 0.000 1.107 14 N CA 0.789 53.994 53.050 0.260 0.000 0.869 14 N CB 1.093 39.753 38.487 0.289 0.000 0.983 14 N HN 0.639 nan 8.380 nan 0.000 0.487 15 G N -0.289 108.584 108.800 0.122 0.000 2.369 15 G HA2 0.002 3.645 3.960 -0.527 0.000 0.295 15 G HA3 0.002 3.645 3.960 -0.527 0.000 0.295 15 G C -1.434 173.198 174.900 -0.447 0.000 1.298 15 G CA -0.764 44.200 45.100 -0.227 0.000 0.940 15 G HN 0.016 nan 8.290 nan 0.000 0.536 16 S N -0.670 114.687 115.700 -0.571 0.000 2.646 16 S HA 0.920 5.074 4.470 -0.527 0.000 0.276 16 S C -0.437 173.967 174.600 -0.327 0.000 1.222 16 S CA 0.362 58.342 58.200 -0.367 0.000 1.014 16 S CB 0.929 63.978 63.200 -0.251 0.000 0.991 16 S HN 1.609 nan 8.310 nan 0.000 0.533 17 F N -0.952 118.953 119.950 -0.075 0.000 2.817 17 F HA 0.746 4.956 4.527 -0.528 0.000 0.317 17 F C -1.576 174.290 175.800 0.110 0.000 1.168 17 F CA -1.368 56.712 58.000 0.134 0.000 0.911 17 F CB 0.832 39.882 39.000 0.084 0.000 1.337 17 F HN 0.477 nan 8.300 nan 0.000 0.464 18 V N -0.896 119.224 119.914 0.344 0.000 2.932 18 V HA 1.008 4.812 4.120 -0.527 0.000 0.307 18 V C -1.140 175.156 176.094 0.336 0.000 1.147 18 V CA -0.545 61.841 62.300 0.143 0.000 0.951 18 V CB 0.792 32.598 31.823 -0.029 0.000 1.031 18 V HN 1.908 nan 8.190 nan 0.000 0.426 19 A N 3.338 126.326 122.820 0.279 0.000 2.449 19 A HA 0.928 4.932 4.320 -0.527 0.000 0.302 19 A C -1.797 175.938 177.584 0.252 0.000 1.048 19 A CA -0.697 51.508 52.037 0.281 0.000 0.708 19 A CB 1.972 21.160 19.000 0.314 0.000 1.274 19 A HN 1.640 nan 8.150 nan 0.000 0.410 20 Y N 1.095 121.449 120.300 0.089 0.000 2.477 20 Y HA 0.741 4.974 4.550 -0.528 0.000 0.347 20 Y C -0.270 175.665 175.900 0.059 0.000 0.981 20 Y CA -0.698 57.443 58.100 0.067 0.000 1.033 20 Y CB 1.754 40.255 38.460 0.068 0.000 1.245 20 Y HN 0.808 nan 8.280 nan 0.000 0.455 21 R N 5.111 125.243 120.500 -0.614 0.000 2.510 21 R HA 0.594 4.618 4.340 -0.527 0.000 0.287 21 R C -2.225 173.805 176.300 -0.449 0.000 1.084 21 R CA -0.592 55.293 56.100 -0.357 0.000 0.934 21 R CB 1.417 31.612 30.300 -0.174 0.000 1.201 21 R HN 0.588 nan 8.270 nan 0.000 0.431 22 V N 2.941 122.739 119.914 -0.193 0.000 2.649 22 V HA 0.327 4.131 4.120 -0.527 0.000 0.292 22 V C -0.063 176.056 176.094 0.041 0.000 1.055 22 V CA 0.005 62.278 62.300 -0.045 0.000 1.023 22 V CB 1.647 33.536 31.823 0.111 0.000 0.992 22 V HN 0.782 nan 8.190 nan 0.000 0.480 23 S N 2.845 118.600 115.700 0.091 0.000 2.672 23 S HA 0.609 4.763 4.470 -0.527 0.000 0.291 23 S C -0.518 174.291 174.600 0.349 0.000 1.145 23 S CA -0.462 57.870 58.200 0.220 0.000 1.013 23 S CB 1.702 64.998 63.200 0.160 0.000 1.017 23 S HN 0.789 nan 8.310 nan 0.000 0.487 24 S N 1.603 117.536 115.700 0.387 0.000 2.595 24 S HA 0.575 4.729 4.470 -0.527 0.000 0.281 24 S C 0.413 175.095 174.600 0.135 0.000 1.117 24 S CA -0.713 57.697 58.200 0.350 0.000 0.873 24 S CB 1.347 64.719 63.200 0.286 0.000 1.108 24 S HN 0.705 nan 8.310 nan 0.000 0.477 25 R N 0.686 121.168 120.500 -0.029 0.000 2.102 25 R HA 0.145 4.169 4.340 -0.527 0.000 0.208 25 R C 1.524 177.716 176.300 -0.180 0.000 1.131 25 R CA 1.018 56.909 56.100 -0.349 0.000 1.054 25 R CB -0.272 29.744 30.300 -0.473 0.000 0.954 25 R HN 0.683 nan 8.270 nan 0.000 0.465 26 S N -0.577 115.054 115.700 -0.115 0.000 2.572 26 S HA 0.235 4.388 4.470 -0.527 0.000 0.228 26 S C 0.113 174.386 174.600 -0.544 0.000 0.963 26 S CA -0.372 57.646 58.200 -0.303 0.000 0.939 26 S CB 0.204 63.177 63.200 -0.379 0.000 0.804 26 S HN 0.139 nan 8.310 nan 0.000 0.480 27 F N 1.092 121.056 119.950 0.023 0.000 2.664 27 F HA 0.398 4.623 4.527 -0.502 0.000 0.353 27 F C -2.574 173.229 175.800 0.006 0.000 1.498 27 F CA -1.657 56.354 58.000 0.018 0.000 1.109 27 F CB 1.696 40.730 39.000 0.058 0.000 1.728 27 F HN 0.034 nan 8.300 nan 0.000 0.580 28 P HA 0.003 nan 4.420 nan 0.000 0.236 28 P C -0.273 177.032 177.300 0.008 0.000 1.177 28 P CA 0.809 63.946 63.100 0.062 0.000 0.773 28 P CB 0.063 31.783 31.700 0.034 0.000 0.878 29 N N 0.786 119.444 118.700 -0.069 0.000 3.243 29 N HA 0.127 4.551 4.740 -0.527 0.000 0.310 29 N C 0.129 175.601 175.510 -0.063 0.000 1.313 29 N CA -0.111 52.823 53.050 -0.193 0.000 1.204 29 N CB -0.142 37.907 38.487 -0.731 0.000 1.483 29 N HN 0.095 nan 8.380 nan 0.000 0.553 30 R N -0.419 120.083 120.500 0.003 0.000 2.855 30 R HA 0.614 4.638 4.340 -0.527 0.000 0.266 30 R C -0.593 175.720 176.300 0.022 0.000 1.034 30 R CA -0.740 55.370 56.100 0.017 0.000 0.944 30 R CB 2.187 32.503 30.300 0.027 0.000 1.219 30 R HN 0.065 nan 8.270 nan 0.000 0.474 31 T N -0.460 114.102 114.554 0.012 0.000 2.711 31 T HA 0.399 4.433 4.350 -0.527 0.000 0.302 31 T C -1.438 173.265 174.700 0.005 0.000 1.373 31 T CA -0.524 61.587 62.100 0.019 0.000 1.000 31 T CB 1.734 70.615 68.868 0.022 0.000 1.483 31 T HN 0.682 nan 8.240 nan 0.000 0.499 32 T N 0.195 114.759 114.554 0.017 0.000 2.855 32 T HA 0.725 4.758 4.350 -0.527 0.000 0.281 32 T C -0.466 174.237 174.700 0.006 0.000 1.007 32 T CA -0.789 61.317 62.100 0.010 0.000 1.009 32 T CB 1.468 70.363 68.868 0.045 0.000 0.983 32 T HN 0.603 nan 8.240 nan 0.000 0.455 33 S N 2.242 117.935 115.700 -0.010 0.000 2.605 33 S HA 0.557 4.711 4.470 -0.527 0.000 0.308 33 S C -0.489 174.108 174.600 -0.004 0.000 1.113 33 S CA -0.954 57.243 58.200 -0.005 0.000 1.049 33 S CB 0.146 63.337 63.200 -0.015 0.000 1.001 33 S HN 0.689 nan 8.310 nan 0.000 0.480 34 I N 5.107 125.682 120.570 0.009 0.000 2.352 34 I HA 0.327 4.181 4.170 -0.527 0.000 0.290 34 I C 0.363 176.485 176.117 0.008 0.000 1.036 34 I CA -0.307 61.001 61.300 0.013 0.000 1.336 34 I CB 0.804 38.821 38.000 0.027 0.000 1.407 34 I HN 0.554 nan 8.210 nan 0.000 0.497 35 Q N 4.228 124.029 119.800 0.002 0.000 2.633 35 Q HA 0.316 4.340 4.340 -0.527 0.000 0.292 35 Q C -0.675 175.328 176.000 0.004 0.000 1.089 35 Q CA -0.992 54.812 55.803 0.001 0.000 0.811 35 Q CB 1.211 29.944 28.738 -0.009 0.000 1.472 35 Q HN 0.515 nan 8.270 nan 0.000 0.464 36 E N 1.612 121.815 120.200 0.004 0.000 2.498 36 E HA -0.116 3.918 4.350 -0.527 0.000 0.252 36 E C -0.441 176.161 176.600 0.003 0.000 1.025 36 E CA 0.400 56.805 56.400 0.008 0.000 0.938 36 E CB 0.152 29.856 29.700 0.007 0.000 0.947 36 E HN 0.333 nan 8.360 nan 0.000 0.478 37 E N 1.603 121.810 120.200 0.013 0.000 2.722 37 E HA -0.270 3.764 4.350 -0.527 0.000 0.265 37 E C -0.665 175.923 176.600 -0.021 0.000 1.081 37 E CA 1.515 57.917 56.400 0.004 0.000 0.781 37 E CB -1.649 28.050 29.700 -0.002 0.000 1.372 37 E HN 0.766 nan 8.360 nan 0.000 0.423 38 R N -3.002 117.488 120.500 -0.016 0.000 2.709 38 R HA 0.656 4.680 4.340 -0.527 0.000 0.270 38 R C -1.118 175.166 176.300 -0.026 0.000 1.038 38 R CA -0.973 55.105 56.100 -0.036 0.000 0.872 38 R CB 1.254 31.527 30.300 -0.046 0.000 1.259 38 R HN -0.097 nan 8.270 nan 0.000 0.473 39 V N 0.845 120.735 119.914 -0.040 0.000 2.487 39 V HA 0.824 4.628 4.120 -0.527 0.000 0.298 39 V C -0.321 175.733 176.094 -0.068 0.000 1.028 39 V CA -0.480 61.801 62.300 -0.032 0.000 0.860 39 V CB 1.419 33.239 31.823 -0.005 0.000 0.991 39 V HN 0.972 nan 8.190 nan 0.000 0.427 40 A N 4.193 126.969 122.820 -0.073 0.000 2.320 40 A HA 0.886 4.890 4.320 -0.527 0.000 0.334 40 A C -0.734 176.755 177.584 -0.159 0.000 1.147 40 A CA -0.635 51.327 52.037 -0.125 0.000 0.820 40 A CB 1.761 20.698 19.000 -0.104 0.000 1.218 40 A HN 0.656 nan 8.150 nan 0.000 0.482 41 V N 2.606 122.335 119.914 -0.309 0.000 2.328 41 V HA 0.502 4.306 4.120 -0.527 0.000 0.278 41 V C -0.041 175.866 176.094 -0.312 0.000 1.021 41 V CA -0.141 61.960 62.300 -0.332 0.000 0.838 41 V CB 0.695 32.169 31.823 -0.581 0.000 0.999 41 V HN 0.975 nan 8.190 nan 0.000 0.447 42 V N 4.034 123.850 119.914 -0.162 0.000 3.126 42 V HA 0.795 4.599 4.120 -0.527 0.000 0.314 42 V C -2.921 173.141 176.094 -0.053 0.000 1.138 42 V CA -2.995 59.237 62.300 -0.113 0.000 1.034 42 V CB 2.238 34.015 31.823 -0.076 0.000 1.075 42 V HN 0.562 nan 8.190 nan 0.000 0.442 43 P HA 0.348 nan 4.420 nan 0.000 0.274 43 P C -0.490 176.851 177.300 0.068 0.000 1.231 43 P CA -0.114 63.012 63.100 0.043 0.000 0.790 43 P CB 0.810 32.561 31.700 0.085 0.000 0.951 44 V N 2.057 122.031 119.914 0.101 0.000 2.953 44 V HA 0.060 3.864 4.120 -0.527 0.000 0.304 44 V C 0.829 177.024 176.094 0.170 0.000 1.073 44 V CA -0.501 61.868 62.300 0.115 0.000 1.064 44 V CB 0.205 32.098 31.823 0.115 0.000 1.047 44 V HN 0.666 nan 8.190 nan 0.000 0.478 45 E N 2.305 122.573 120.200 0.114 0.000 2.708 45 E HA 0.106 4.140 4.350 -0.527 0.000 0.260 45 E C 0.925 177.569 176.600 0.072 0.000 0.937 45 E CA 0.598 57.047 56.400 0.082 0.000 0.953 45 E CB -0.245 29.487 29.700 0.055 0.000 0.915 45 E HN 1.187 nan 8.360 nan 0.000 0.487 46 G N 3.232 112.037 108.800 0.008 0.000 2.157 46 G HA2 -0.275 3.369 3.960 -0.527 0.000 0.248 46 G HA3 -0.275 3.369 3.960 -0.527 0.000 0.248 46 G C 0.323 175.037 174.900 -0.311 0.000 0.979 46 G CA 0.301 45.326 45.100 -0.126 0.000 0.650 46 G HN 0.778 nan 8.290 nan 0.000 0.529 47 H N -0.586 118.524 119.070 0.066 0.000 2.885 47 H HA 0.218 4.451 4.556 -0.538 0.000 0.254 47 H C 1.778 177.165 175.328 0.099 0.000 1.185 47 H CA 0.423 56.523 56.048 0.087 0.000 1.029 47 H CB 0.629 30.446 29.762 0.092 0.000 1.743 47 H HN 0.444 nan 8.280 nan 0.000 0.632 48 E N 1.295 121.592 120.200 0.162 0.000 2.147 48 E HA -0.183 3.851 4.350 -0.527 0.000 0.199 48 E C 1.994 178.737 176.600 0.238 0.000 1.005 48 E CA 1.132 57.629 56.400 0.161 0.000 0.810 48 E CB -0.017 29.772 29.700 0.148 0.000 0.736 48 E HN 0.396 nan 8.360 nan 0.000 0.460 49 R N 0.741 121.391 120.500 0.249 0.000 2.159 49 R HA -0.145 3.879 4.340 -0.527 0.000 0.237 49 R C 1.442 177.949 176.300 0.344 0.000 1.131 49 R CA 1.250 57.552 56.100 0.337 0.000 0.982 49 R CB -0.336 30.076 30.300 0.187 0.000 0.868 49 R HN 0.245 nan 8.270 nan 0.000 0.453 50 D N 0.686 121.241 120.400 0.258 0.000 2.133 50 D HA -0.141 4.183 4.640 -0.527 0.000 0.195 50 D C 1.950 178.285 176.300 0.058 0.000 0.997 50 D CA 1.100 55.239 54.000 0.232 0.000 0.840 50 D CB -0.241 40.713 40.800 0.257 0.000 0.947 50 D HN 0.020 nan 8.370 nan 0.000 0.452 51 V N 0.574 120.442 119.914 -0.075 0.000 2.453 51 V HA -0.255 3.549 4.120 -0.527 0.000 0.252 51 V C 1.889 177.740 176.094 -0.405 0.000 1.068 51 V CA 1.384 63.488 62.300 -0.325 0.000 1.070 51 V CB -0.611 30.897 31.823 -0.525 0.000 0.664 51 V HN 0.143 nan 8.190 nan 0.000 0.461 52 F N -0.487 119.461 119.950 -0.004 0.000 2.811 52 F HA 0.131 4.645 4.527 -0.023 0.000 0.301 52 F C 2.245 178.053 175.800 0.012 0.000 1.151 52 F CA 0.497 58.495 58.000 -0.003 0.000 1.412 52 F CB -0.224 38.781 39.000 0.009 0.000 1.113 52 F HN 0.001 nan 8.300 nan 0.000 0.579 53 R N -0.904 119.690 120.500 0.156 0.000 2.307 53 R HA 0.144 4.167 4.340 -0.527 0.000 0.200 53 R C 0.067 176.428 176.300 0.102 0.000 0.893 53 R CA 0.150 56.346 56.100 0.159 0.000 1.042 53 R CB 0.275 30.715 30.300 0.234 0.000 1.059 53 R HN -0.025 nan 8.270 nan 0.000 0.530 54 N N 0.437 119.118 118.700 -0.031 0.000 2.519 54 N HA 0.124 4.548 4.740 -0.527 0.000 0.291 54 N C -2.482 172.876 175.510 -0.253 0.000 1.107 54 N CA -1.589 51.380 53.050 -0.134 0.000 0.904 54 N CB 2.273 40.575 38.487 -0.307 0.000 1.500 54 N HN -0.188 nan 8.380 nan 0.000 0.510 55 P HA 0.091 nan 4.420 nan 0.000 0.249 55 P C -0.070 176.929 177.300 -0.502 0.000 1.229 55 P CA 0.517 63.341 63.100 -0.461 0.000 0.788 55 P CB -0.068 31.309 31.700 -0.540 0.000 1.072 56 Y N -0.097 120.177 120.300 -0.043 0.000 2.584 56 Y HA 0.278 4.525 4.550 -0.506 0.000 0.254 56 Y C 2.174 178.144 175.900 0.118 0.000 1.177 56 Y CA -0.521 57.591 58.100 0.021 0.000 1.216 56 Y CB -0.159 38.307 38.460 0.010 0.000 1.172 56 Y HN -0.107 nan 8.280 nan 0.000 0.529 57 I N -2.616 118.004 120.570 0.083 0.000 3.035 57 I HA 0.420 4.274 4.170 -0.527 0.000 0.271 57 I C 0.927 177.022 176.117 -0.037 0.000 1.190 57 I CA -0.090 61.233 61.300 0.037 0.000 1.472 57 I CB 0.179 38.000 38.000 -0.299 0.000 1.116 57 I HN -0.028 nan 8.210 nan 0.000 0.443 58 A N 1.244 124.021 122.820 -0.071 0.000 2.330 58 A HA 0.797 4.801 4.320 -0.527 0.000 0.327 58 A C -1.055 176.439 177.584 -0.150 0.000 1.155 58 A CA -0.333 51.544 52.037 -0.266 0.000 0.803 58 A CB 0.581 19.466 19.000 -0.192 0.000 1.208 58 A HN 0.507 nan 8.150 nan 0.000 0.477 59 Y N -0.702 119.549 120.300 -0.081 0.000 2.765 59 Y HA 0.408 4.640 4.550 -0.531 0.000 0.350 59 Y C -0.945 174.878 175.900 -0.128 0.000 1.196 59 Y CA -1.735 56.303 58.100 -0.104 0.000 1.119 59 Y CB 0.289 38.684 38.460 -0.107 0.000 1.368 59 Y HN 0.487 nan 8.280 nan 0.000 0.463 60 N N 0.620 119.335 118.700 0.024 0.000 2.520 60 N HA 0.296 4.720 4.740 -0.527 0.000 0.273 60 N C 0.354 175.851 175.510 -0.021 0.000 1.155 60 N CA 0.308 53.327 53.050 -0.052 0.000 0.967 60 N CB 1.626 40.074 38.487 -0.065 0.000 1.092 60 N HN 0.986 nan 8.380 nan 0.000 0.457 61 C N 0.392 119.608 119.300 -0.141 0.000 3.230 61 C HA 0.549 4.693 4.460 -0.527 0.000 0.300 61 C C 0.528 175.327 174.990 -0.318 0.000 1.292 61 C CA -0.501 58.311 59.018 -0.343 0.000 1.707 61 C CB -0.826 26.491 27.740 -0.704 0.000 2.181 61 C HN 0.576 nan 8.230 nan 0.000 0.655 62 I N 1.749 122.207 120.570 -0.186 0.000 2.548 62 I HA 0.488 4.342 4.170 -0.527 0.000 0.287 62 I C -0.974 175.061 176.117 -0.136 0.000 1.103 62 I CA -0.312 60.898 61.300 -0.151 0.000 1.049 62 I CB 1.455 39.401 38.000 -0.089 0.000 1.232 62 I HN 0.071 nan 8.210 nan 0.000 0.429 63 R N 6.051 126.453 120.500 -0.164 0.000 2.670 63 R HA 0.631 4.655 4.340 -0.527 0.000 0.289 63 R C -1.215 174.964 176.300 -0.202 0.000 0.965 63 R CA -0.928 55.083 56.100 -0.148 0.000 0.899 63 R CB 2.757 32.979 30.300 -0.129 0.000 1.173 63 R HN 0.415 nan 8.270 nan 0.000 0.456 64 I N 4.160 124.630 120.570 -0.168 0.000 2.382 64 I HA 0.236 4.090 4.170 -0.527 0.000 0.286 64 I C -0.010 176.037 176.117 -0.117 0.000 1.002 64 I CA -0.824 60.348 61.300 -0.214 0.000 1.135 64 I CB 1.602 39.517 38.000 -0.143 0.000 1.288 64 I HN 0.242 nan 8.210 nan 0.000 0.448 65 V N 3.780 123.621 119.914 -0.122 0.000 2.349 65 V HA 0.915 4.719 4.120 -0.527 0.000 0.284 65 V C 0.664 176.753 176.094 -0.009 0.000 1.014 65 V CA 0.098 62.367 62.300 -0.052 0.000 0.826 65 V CB 0.588 32.378 31.823 -0.055 0.000 1.009 65 V HN 1.028 nan 8.190 nan 0.000 0.431 66 G N 5.276 114.097 108.800 0.035 0.000 2.629 66 G HA2 -0.367 3.277 3.960 -0.527 0.000 0.313 66 G HA3 -0.367 3.277 3.960 -0.527 0.000 0.313 66 G C 0.514 175.514 174.900 0.166 0.000 1.217 66 G CA 0.904 46.052 45.100 0.080 0.000 0.994 66 G HN 1.362 nan 8.290 nan 0.000 0.549 67 D N 0.727 121.231 120.400 0.172 0.000 2.328 67 D HA 0.229 4.552 4.640 -0.527 0.000 0.221 67 D C 0.718 177.249 176.300 0.384 0.000 1.072 67 D CA 1.019 55.194 54.000 0.293 0.000 0.850 67 D CB -0.074 40.824 40.800 0.164 0.000 0.922 67 D HN 0.408 nan 8.370 nan 0.000 0.516 68 T N 0.599 115.239 114.554 0.143 0.000 2.807 68 T HA 0.652 4.685 4.350 -0.527 0.000 0.279 68 T C -0.512 173.947 174.700 -0.403 0.000 0.993 68 T CA -0.648 61.429 62.100 -0.039 0.000 0.970 68 T CB 1.910 70.756 68.868 -0.038 0.000 0.950 68 T HN 0.222 nan 8.240 nan 0.000 0.441 69 A N 2.816 125.245 122.820 -0.651 0.000 2.318 69 A HA 0.799 4.803 4.320 -0.527 0.000 0.324 69 A C -0.599 176.718 177.584 -0.446 0.000 1.170 69 A CA -0.609 50.892 52.037 -0.893 0.000 0.810 69 A CB 0.848 18.833 19.000 -1.692 0.000 1.198 69 A HN 0.673 nan 8.150 nan 0.000 0.484 70 V N 2.240 121.954 119.914 -0.334 0.000 2.604 70 V HA 0.691 4.495 4.120 -0.527 0.000 0.305 70 V C -0.553 175.424 176.094 -0.195 0.000 1.043 70 V CA -0.578 61.596 62.300 -0.211 0.000 0.888 70 V CB 1.578 33.304 31.823 -0.162 0.000 0.995 70 V HN 0.841 nan 8.190 nan 0.000 0.429 71 V N 4.159 123.982 119.914 -0.151 0.000 2.733 71 V HA 0.931 4.734 4.120 -0.527 0.000 0.306 71 V C -0.525 175.490 176.094 -0.132 0.000 1.084 71 V CA 0.394 62.610 62.300 -0.139 0.000 0.905 71 V CB 2.264 34.054 31.823 -0.055 0.000 1.010 71 V HN 1.204 nan 8.190 nan 0.000 0.424 72 S N 4.246 119.792 115.700 -0.256 0.000 2.588 72 S HA 0.414 4.568 4.470 -0.527 0.000 0.269 72 S C -0.065 174.278 174.600 -0.429 0.000 1.157 72 S CA -0.167 57.871 58.200 -0.270 0.000 0.824 72 S CB 1.768 64.680 63.200 -0.480 0.000 1.126 72 S HN 1.026 nan 8.310 nan 0.000 0.464 73 N N 0.744 119.322 118.700 -0.204 0.000 2.370 73 N HA 0.307 4.731 4.740 -0.527 0.000 0.198 73 N C 0.480 175.465 175.510 -0.876 0.000 1.156 73 N CA 0.474 53.410 53.050 -0.190 0.000 0.839 73 N CB 0.259 38.811 38.487 0.107 0.000 0.989 73 N HN 0.975 nan 8.380 nan 0.000 0.468 74 G N -0.745 107.426 108.800 -1.049 0.000 2.619 74 G HA2 0.277 3.921 3.960 -0.527 0.000 0.305 74 G HA3 0.277 3.921 3.960 -0.527 0.000 0.305 74 G C 0.213 174.750 174.900 -0.605 0.000 1.330 74 G CA -0.051 44.464 45.100 -0.975 0.000 0.789 74 G HN 0.086 nan 8.290 nan 0.000 0.487 75 S N -0.154 115.447 115.700 -0.165 0.000 2.465 75 S HA -0.208 3.945 4.470 -0.527 0.000 0.241 75 S C 1.833 176.397 174.600 -0.060 0.000 1.000 75 S CA 2.035 60.208 58.200 -0.045 0.000 0.964 75 S CB -0.749 62.471 63.200 0.034 0.000 0.763 75 S HN 0.842 nan 8.310 nan 0.000 0.512 76 H N 0.381 119.396 119.070 -0.092 0.000 2.543 76 H HA 0.028 4.267 4.556 -0.528 0.000 0.286 76 H C 1.580 176.858 175.328 -0.083 0.000 1.037 76 H CA 1.265 57.264 56.048 -0.082 0.000 1.250 76 H CB -1.573 28.135 29.762 -0.089 0.000 1.373 76 H HN 0.366 nan 8.280 nan 0.000 0.580 77 T N 1.409 115.756 114.554 -0.346 0.000 2.759 77 T HA -0.131 3.903 4.350 -0.527 0.000 0.269 77 T C 1.314 175.937 174.700 -0.128 0.000 1.042 77 T CA 1.784 63.735 62.100 -0.248 0.000 1.140 77 T CB -0.082 68.627 68.868 -0.264 0.000 0.864 77 T HN 0.484 nan 8.240 nan 0.000 0.455 78 D N 0.307 120.652 120.400 -0.092 0.000 2.240 78 D HA 0.020 4.344 4.640 -0.527 0.000 0.206 78 D C 2.287 178.563 176.300 -0.040 0.000 0.963 78 D CA 0.834 54.799 54.000 -0.060 0.000 0.863 78 D CB -0.450 40.323 40.800 -0.045 0.000 0.973 78 D HN 0.306 nan 8.370 nan 0.000 0.501 79 T N 1.531 116.071 114.554 -0.023 0.000 2.708 79 T HA -0.056 3.978 4.350 -0.527 0.000 0.266 79 T C 2.242 176.931 174.700 -0.020 0.000 1.037 79 T CA 0.686 62.780 62.100 -0.011 0.000 1.146 79 T CB -0.079 68.797 68.868 0.013 0.000 0.865 79 T HN 0.151 nan 8.240 nan 0.000 0.435 80 I N 1.275 121.833 120.570 -0.020 0.000 2.233 80 I HA -0.096 3.757 4.170 -0.527 0.000 0.243 80 I C 3.008 179.097 176.117 -0.046 0.000 1.093 80 I CA 0.999 62.280 61.300 -0.031 0.000 1.380 80 I CB -0.606 37.379 38.000 -0.026 0.000 1.067 80 I HN 0.176 nan 8.210 nan 0.000 0.413 81 A N 0.862 123.646 122.820 -0.059 0.000 1.908 81 A HA -0.259 3.745 4.320 -0.527 0.000 0.218 81 A C 1.882 179.436 177.584 -0.049 0.000 1.181 81 A CA 2.281 54.279 52.037 -0.066 0.000 0.627 81 A CB -0.678 18.273 19.000 -0.082 0.000 0.818 81 A HN 0.348 nan 8.150 nan 0.000 0.445 82 D N -0.294 120.081 120.400 -0.042 0.000 2.144 82 D HA -0.102 4.222 4.640 -0.527 0.000 0.199 82 D C 1.899 178.182 176.300 -0.030 0.000 0.984 82 D CA 1.063 55.044 54.000 -0.033 0.000 0.834 82 D CB -0.084 40.700 40.800 -0.028 0.000 0.955 82 D HN 0.187 nan 8.370 nan 0.000 0.465 83 K N 0.328 120.709 120.400 -0.032 0.000 2.148 83 K HA 0.002 4.006 4.320 -0.527 0.000 0.204 83 K C 2.161 178.742 176.600 -0.031 0.000 1.050 83 K CA 0.207 56.475 56.287 -0.032 0.000 0.942 83 K CB -0.591 31.887 32.500 -0.036 0.000 0.724 83 K HN 0.126 nan 8.250 nan 0.000 0.446 84 V N 1.554 121.447 119.914 -0.034 0.000 2.295 84 V HA -0.229 3.575 4.120 -0.527 0.000 0.246 84 V C 2.461 178.542 176.094 -0.022 0.000 1.049 84 V CA 1.944 64.226 62.300 -0.029 0.000 1.024 84 V CB -0.903 30.898 31.823 -0.036 0.000 0.648 84 V HN 0.253 nan 8.190 nan 0.000 0.447 85 A N -0.159 122.646 122.820 -0.024 0.000 1.892 85 A HA -0.186 3.818 4.320 -0.527 0.000 0.218 85 A C 2.062 179.638 177.584 -0.013 0.000 1.188 85 A CA 1.846 53.873 52.037 -0.017 0.000 0.631 85 A CB -0.670 18.318 19.000 -0.020 0.000 0.822 85 A HN 0.515 nan 8.150 nan 0.000 0.447 86 L N -0.469 120.744 121.223 -0.016 0.000 2.675 86 L HA 0.192 4.216 4.340 -0.527 0.000 0.239 86 L C 1.018 177.879 176.870 -0.014 0.000 1.151 86 L CA 0.299 55.130 54.840 -0.014 0.000 0.905 86 L CB -1.010 41.039 42.059 -0.017 0.000 1.057 86 L HN 0.639 nan 8.230 nan 0.000 0.435 87 G N 1.467 110.259 108.800 -0.014 0.000 3.129 87 G HA2 -0.225 3.419 3.960 -0.527 0.000 0.385 87 G HA3 -0.225 3.419 3.960 -0.527 0.000 0.385 87 G C -0.799 174.090 174.900 -0.019 0.000 1.046 87 G CA -0.063 45.029 45.100 -0.013 0.000 0.933 87 G HN 0.215 nan 8.290 nan 0.000 0.424 88 M N 1.911 121.498 119.600 -0.022 0.000 2.366 88 M HA 0.288 4.452 4.480 -0.527 0.000 0.287 88 M C -0.046 176.232 176.300 -0.037 0.000 1.083 88 M CA -0.683 54.597 55.300 -0.034 0.000 0.934 88 M CB 0.948 33.523 32.600 -0.041 0.000 1.852 88 M HN 0.934 nan 8.290 nan 0.000 0.502 89 N N 3.902 122.575 118.700 -0.045 0.000 2.344 89 N HA 0.146 4.570 4.740 -0.527 0.000 0.236 89 N C 0.584 176.043 175.510 -0.086 0.000 1.279 89 N CA -0.531 52.491 53.050 -0.047 0.000 0.882 89 N CB 0.697 39.149 38.487 -0.058 0.000 1.110 89 N HN 0.737 nan 8.380 nan 0.000 0.436 90 L N -0.255 120.934 121.223 -0.057 0.000 1.989 90 L HA -0.207 3.817 4.340 -0.527 0.000 0.211 90 L C 2.853 179.545 176.870 -0.295 0.000 1.071 90 L CA 1.533 56.332 54.840 -0.069 0.000 0.749 90 L CB -0.594 41.568 42.059 0.171 0.000 0.890 90 L HN 0.723 nan 8.230 nan 0.000 0.431 91 R N 0.278 120.328 120.500 -0.750 0.000 2.096 91 R HA -0.212 3.812 4.340 -0.527 0.000 0.240 91 R C 1.884 177.942 176.300 -0.404 0.000 1.139 91 R CA 2.258 57.804 56.100 -0.923 0.000 0.952 91 R CB -0.224 29.343 30.300 -1.221 0.000 0.854 91 R HN 0.386 nan 8.270 nan 0.000 0.436 92 D N -0.142 120.088 120.400 -0.284 0.000 2.178 92 D HA -0.074 4.249 4.640 -0.527 0.000 0.202 92 D C 1.696 177.920 176.300 -0.127 0.000 0.974 92 D CA 1.251 55.148 54.000 -0.170 0.000 0.841 92 D CB -0.221 40.504 40.800 -0.126 0.000 0.953 92 D HN 0.359 nan 8.370 nan 0.000 0.478 93 A N 0.820 123.567 122.820 -0.121 0.000 1.877 93 A HA -0.153 3.851 4.320 -0.527 0.000 0.216 93 A C 2.345 179.886 177.584 -0.073 0.000 1.186 93 A CA 0.982 52.970 52.037 -0.081 0.000 0.620 93 A CB -0.692 18.267 19.000 -0.068 0.000 0.822 93 A HN 0.175 nan 8.150 nan 0.000 0.443 94 I N -0.547 119.970 120.570 -0.088 0.000 2.133 94 I HA -0.182 3.671 4.170 -0.527 0.000 0.238 94 I C 2.819 178.894 176.117 -0.070 0.000 1.074 94 I CA 1.186 62.449 61.300 -0.061 0.000 1.342 94 I CB -0.955 37.014 38.000 -0.053 0.000 1.053 94 I HN 0.396 nan 8.210 nan 0.000 0.404 95 G N 1.340 110.081 108.800 -0.098 0.000 2.491 95 G HA2 -0.313 3.331 3.960 -0.527 0.000 0.218 95 G HA3 -0.313 3.331 3.960 -0.527 0.000 0.218 95 G C 1.659 176.515 174.900 -0.072 0.000 1.180 95 G CA 1.080 46.128 45.100 -0.086 0.000 0.774 95 G HN 0.286 nan 8.290 nan 0.000 0.562 96 L N 1.031 122.211 121.223 -0.072 0.000 2.083 96 L HA 0.001 4.025 4.340 -0.527 0.000 0.209 96 L C 2.820 179.658 176.870 -0.053 0.000 1.083 96 L CA 2.495 57.300 54.840 -0.059 0.000 0.752 96 L CB -0.610 41.416 42.059 -0.055 0.000 0.899 96 L HN 0.183 nan 8.230 nan 0.000 0.433 97 S N -0.603 115.067 115.700 -0.050 0.000 2.357 97 S HA -0.030 4.124 4.470 -0.527 0.000 0.221 97 S C 1.903 176.461 174.600 -0.069 0.000 1.031 97 S CA 1.326 59.501 58.200 -0.042 0.000 0.982 97 S CB -0.339 62.852 63.200 -0.014 0.000 0.853 97 S HN 0.451 nan 8.310 nan 0.000 0.458 98 L N 0.944 122.116 121.223 -0.084 0.000 2.093 98 L HA -0.073 3.951 4.340 -0.527 0.000 0.208 98 L C 2.420 179.229 176.870 -0.101 0.000 1.085 98 L CA 0.754 55.519 54.840 -0.124 0.000 0.755 98 L CB -0.589 41.404 42.059 -0.111 0.000 0.904 98 L HN 0.292 nan 8.230 nan 0.000 0.435 99 L N 0.486 121.664 121.223 -0.074 0.000 1.994 99 L HA -0.149 3.875 4.340 -0.527 0.000 0.208 99 L C 2.635 179.465 176.870 -0.065 0.000 1.071 99 L CA 2.145 56.949 54.840 -0.060 0.000 0.745 99 L CB -0.698 41.331 42.059 -0.050 0.000 0.892 99 L HN 0.115 nan 8.230 nan 0.000 0.431 100 A N -0.653 122.129 122.820 -0.063 0.000 1.898 100 A HA -0.177 3.827 4.320 -0.527 0.000 0.216 100 A C 2.242 179.780 177.584 -0.076 0.000 1.181 100 A CA 2.132 54.132 52.037 -0.061 0.000 0.620 100 A CB -0.533 18.438 19.000 -0.048 0.000 0.819 100 A HN 0.576 nan 8.150 nan 0.000 0.442 101 M N -1.820 117.725 119.600 -0.091 0.000 2.334 101 M HA 0.056 4.220 4.480 -0.527 0.000 0.266 101 M C 0.154 176.359 176.300 -0.158 0.000 1.082 101 M CA 0.537 55.773 55.300 -0.107 0.000 1.141 101 M CB -0.301 32.240 32.600 -0.099 0.000 1.380 101 M HN 0.377 nan 8.290 nan 0.000 0.440 102 D N -0.466 119.832 120.400 -0.171 0.000 9.601 102 D HA -0.185 4.139 4.640 -0.527 0.000 0.351 102 D C -0.642 175.520 176.300 -0.230 0.000 2.917 102 D CA 0.851 54.731 54.000 -0.201 0.000 2.218 102 D CB -0.217 40.405 40.800 -0.297 0.000 1.166 102 D HN 0.334 nan 8.370 nan 0.000 1.105 103 Y N -0.205 120.021 120.300 -0.124 0.000 2.511 103 Y HA 0.379 4.613 4.550 -0.527 0.000 0.347 103 Y C 0.998 176.798 175.900 -0.167 0.000 1.257 103 Y CA -0.375 57.635 58.100 -0.150 0.000 1.469 103 Y CB 0.166 38.561 38.460 -0.108 0.000 1.353 103 Y HN 0.162 nan 8.280 nan 0.000 0.617 104 E N 1.703 121.820 120.200 -0.139 0.000 2.316 104 E HA 0.104 4.138 4.350 -0.527 0.000 0.275 104 E C -0.570 175.940 176.600 -0.150 0.000 1.029 104 E CA -0.802 55.338 56.400 -0.433 0.000 0.871 104 E CB 0.574 29.637 29.700 -1.061 0.000 1.022 104 E HN 0.371 nan 8.360 nan 0.000 0.418 105 K N 4.081 124.468 120.400 -0.022 0.000 2.278 105 K HA 0.076 4.080 4.320 -0.527 0.000 0.237 105 K C -0.561 176.161 176.600 0.205 0.000 1.229 105 K CA -0.013 56.355 56.287 0.135 0.000 1.155 105 K CB -0.802 31.765 32.500 0.112 0.000 1.590 105 K HN 0.502 nan 8.250 nan 0.000 0.290 106 D N -1.942 118.547 120.400 0.147 0.000 2.712 106 D HA 0.083 4.407 4.640 -0.527 0.000 0.252 106 D C 0.998 177.377 176.300 0.133 0.000 1.123 106 D CA -0.692 53.412 54.000 0.174 0.000 1.109 106 D CB 0.202 41.109 40.800 0.178 0.000 1.313 106 D HN -0.083 nan 8.370 nan 0.000 0.629 107 E N -0.797 119.477 120.200 0.124 0.000 2.171 107 E HA -0.095 3.939 4.350 -0.527 0.000 0.197 107 E C 1.123 177.757 176.600 0.057 0.000 0.997 107 E CA 1.500 57.951 56.400 0.085 0.000 0.810 107 E CB -0.298 29.449 29.700 0.079 0.000 0.738 107 E HN 0.530 nan 8.360 nan 0.000 0.467 108 L N -0.052 121.214 121.223 0.072 0.000 2.857 108 L HA 0.242 4.266 4.340 -0.527 0.000 0.249 108 L C -0.089 176.820 176.870 0.066 0.000 1.172 108 L CA -0.275 54.596 54.840 0.052 0.000 0.980 108 L CB -0.063 42.019 42.059 0.039 0.000 1.299 108 L HN -0.054 nan 8.230 nan 0.000 0.535 109 N N 0.562 119.300 118.700 0.063 0.000 2.716 109 N HA -0.155 4.269 4.740 -0.527 0.000 0.250 109 N C -0.002 175.539 175.510 0.053 0.000 1.033 109 N CA 1.032 54.103 53.050 0.035 0.000 0.727 109 N CB -1.602 36.714 38.487 -0.284 0.000 0.950 109 N HN 0.242 nan 8.380 nan 0.000 0.541 110 T N 1.499 116.108 114.554 0.091 0.000 2.778 110 T HA 0.104 4.138 4.350 -0.527 0.000 0.282 110 T C -1.950 172.721 174.700 -0.048 0.000 0.983 110 T CA -0.316 61.808 62.100 0.040 0.000 1.193 110 T CB 0.559 69.421 68.868 -0.010 0.000 0.938 110 T HN 0.128 nan 8.240 nan 0.000 0.523 111 P HA 0.161 nan 4.420 nan 0.000 0.270 111 P C -0.024 177.195 177.300 -0.135 0.000 1.223 111 P CA -0.282 62.770 63.100 -0.080 0.000 0.785 111 P CB 0.550 32.190 31.700 -0.100 0.000 0.923 112 R N 2.353 122.756 120.500 -0.162 0.000 2.229 112 R HA 0.449 4.473 4.340 -0.527 0.000 0.332 112 R C 0.097 176.301 176.300 -0.159 0.000 0.989 112 R CA -0.574 55.359 56.100 -0.279 0.000 0.842 112 R CB 0.233 30.152 30.300 -0.635 0.000 1.119 112 R HN 0.523 nan 8.270 nan 0.000 0.456 113 I N -0.458 120.122 120.570 0.017 0.000 2.707 113 I HA 0.921 4.775 4.170 -0.527 0.000 0.309 113 I C -0.297 175.915 176.117 0.157 0.000 1.001 113 I CA -0.906 60.424 61.300 0.050 0.000 1.129 113 I CB 2.149 40.167 38.000 0.030 0.000 1.308 113 I HN 0.575 nan 8.210 nan 0.000 0.466 114 A N 2.940 125.815 122.820 0.092 0.000 2.566 114 A HA 0.959 4.962 4.320 -0.527 0.000 0.290 114 A C -1.443 176.168 177.584 0.044 0.000 1.071 114 A CA -0.163 51.924 52.037 0.083 0.000 0.658 114 A CB 1.325 20.402 19.000 0.129 0.000 1.285 114 A HN 1.678 nan 8.150 nan 0.000 0.427 115 A N -0.832 121.998 122.820 0.017 0.000 2.608 115 A HA 1.049 5.053 4.320 -0.527 0.000 0.292 115 A C -0.669 176.899 177.584 -0.026 0.000 1.066 115 A CA 0.123 52.165 52.037 0.010 0.000 0.676 115 A CB 0.787 19.785 19.000 -0.004 0.000 1.277 115 A HN 2.717 nan 8.150 nan 0.000 0.413 116 A N 0.329 123.142 122.820 -0.011 0.000 2.574 116 A HA 0.837 4.841 4.320 -0.527 0.000 0.297 116 A C -1.304 176.265 177.584 -0.025 0.000 1.062 116 A CA -0.143 51.866 52.037 -0.047 0.000 0.686 116 A CB 1.081 20.065 19.000 -0.027 0.000 1.285 116 A HN 2.046 nan 8.150 nan 0.000 0.403 117 I N 1.700 122.233 120.570 -0.062 0.000 2.722 117 I HA 0.570 4.424 4.170 -0.527 0.000 0.295 117 I C -1.161 175.012 176.117 0.094 0.000 1.161 117 I CA -0.595 60.706 61.300 0.000 0.000 1.032 117 I CB 2.240 40.231 38.000 -0.014 0.000 1.244 117 I HN 1.041 nan 8.210 nan 0.000 0.421 118 N N 3.701 122.474 118.700 0.122 0.000 3.513 118 N HA 0.444 4.868 4.740 -0.527 0.000 0.351 118 N C 0.619 176.205 175.510 0.126 0.000 1.624 118 N CA -0.084 53.076 53.050 0.183 0.000 0.712 118 N CB 0.191 38.750 38.487 0.120 0.000 2.106 118 N HN 0.442 nan 8.380 nan 0.000 0.649 119 G N -1.245 107.607 108.800 0.087 0.000 2.534 119 G HA2 -0.036 3.608 3.960 -0.527 0.000 0.217 119 G HA3 -0.036 3.608 3.960 -0.527 0.000 0.217 119 G C 0.496 175.401 174.900 0.008 0.000 1.128 119 G CA 0.938 46.054 45.100 0.027 0.000 0.784 119 G HN 0.464 nan 8.290 nan 0.000 0.542 120 S N -0.270 115.441 115.700 0.018 0.000 2.811 120 S HA 0.232 4.386 4.470 -0.527 0.000 0.237 120 S C 0.528 175.115 174.600 -0.021 0.000 1.038 120 S CA 0.099 58.300 58.200 0.002 0.000 0.881 120 S CB 0.376 63.586 63.200 0.017 0.000 0.815 120 S HN 0.553 nan 8.310 nan 0.000 0.582 121 E N 0.060 120.252 120.200 -0.013 0.000 2.393 121 E HA 0.835 4.869 4.350 -0.527 0.000 0.265 121 E C -1.132 175.413 176.600 -0.091 0.000 0.941 121 E CA -1.152 55.196 56.400 -0.087 0.000 0.801 121 E CB 1.795 31.445 29.700 -0.083 0.000 1.313 121 E HN 0.303 nan 8.360 nan 0.000 0.435 122 A N 0.766 123.439 122.820 -0.246 0.000 2.520 122 A HA 0.742 4.746 4.320 -0.527 0.000 0.298 122 A C -1.805 175.552 177.584 -0.377 0.000 1.051 122 A CA -0.580 51.349 52.037 -0.179 0.000 0.690 122 A CB 0.780 19.679 19.000 -0.169 0.000 1.281 122 A HN 0.447 nan 8.150 nan 0.000 0.402 123 F N 0.559 120.477 119.950 -0.053 0.000 2.576 123 F HA 0.724 4.934 4.527 -0.528 0.000 0.313 123 F C -0.184 175.586 175.800 -0.049 0.000 1.078 123 F CA -0.571 57.401 58.000 -0.046 0.000 0.921 123 F CB 2.337 41.315 39.000 -0.038 0.000 1.232 123 F HN 0.565 nan 8.300 nan 0.000 0.459 124 I N 1.574 122.240 120.570 0.159 0.000 2.533 124 I HA 0.823 4.677 4.170 -0.527 0.000 0.290 124 I C -0.726 175.436 176.117 0.075 0.000 1.056 124 I CA -0.099 61.246 61.300 0.075 0.000 1.057 124 I CB 1.546 39.559 38.000 0.021 0.000 1.240 124 I HN 0.652 nan 8.210 nan 0.000 0.423 125 G N 7.025 115.852 108.800 0.045 0.000 2.680 125 G HA2 0.761 4.405 3.960 -0.527 0.000 0.290 125 G HA3 0.761 4.405 3.960 -0.527 0.000 0.290 125 G C -1.928 172.969 174.900 -0.005 0.000 1.355 125 G CA -0.648 44.463 45.100 0.018 0.000 0.903 125 G HN 0.715 nan 8.290 nan 0.000 0.474 126 I N -0.528 120.027 120.570 -0.025 0.000 2.828 126 I HA 0.604 4.458 4.170 -0.527 0.000 0.295 126 I C -1.822 174.263 176.117 -0.052 0.000 1.459 126 I CA -0.994 60.279 61.300 -0.045 0.000 1.015 126 I CB 2.196 40.168 38.000 -0.046 0.000 1.345 126 I HN 0.533 nan 8.210 nan 0.000 0.449 127 V N 6.788 126.661 119.914 -0.068 0.000 2.483 127 V HA 0.702 4.506 4.120 -0.527 0.000 0.297 127 V C -0.113 175.978 176.094 -0.005 0.000 1.027 127 V CA 0.365 62.640 62.300 -0.042 0.000 0.855 127 V CB 1.976 33.758 31.823 -0.068 0.000 0.995 127 V HN 0.949 nan 8.190 nan 0.000 0.424 128 T N 3.524 118.084 114.554 0.009 0.000 2.762 128 T HA 0.706 4.740 4.350 -0.527 0.000 0.272 128 T C 1.066 175.751 174.700 -0.025 0.000 0.982 128 T CA 0.026 62.117 62.100 -0.016 0.000 1.013 128 T CB 1.781 70.607 68.868 -0.069 0.000 1.309 128 T HN 0.950 nan 8.240 nan 0.000 0.572 129 A N -0.343 122.299 122.820 -0.298 0.000 2.119 129 A HA 0.158 4.161 4.320 -0.527 0.000 0.216 129 A C 1.484 178.982 177.584 -0.143 0.000 1.152 129 A CA 0.921 52.702 52.037 -0.427 0.000 0.708 129 A CB -0.682 17.858 19.000 -0.766 0.000 0.805 129 A HN 0.776 nan 8.150 nan 0.000 0.460 130 D N -1.356 118.982 120.400 -0.103 0.000 2.379 130 D HA 0.360 4.684 4.640 -0.527 0.000 0.208 130 D C 0.865 177.147 176.300 -0.030 0.000 1.065 130 D CA 1.211 55.176 54.000 -0.058 0.000 0.848 130 D CB 0.882 41.646 40.800 -0.060 0.000 0.949 130 D HN 0.452 nan 8.370 nan 0.000 0.509 131 G N -0.049 108.739 108.800 -0.020 0.000 2.341 131 G HA2 0.458 4.102 3.960 -0.527 0.000 0.299 131 G HA3 0.458 4.102 3.960 -0.527 0.000 0.299 131 G C -2.285 172.610 174.900 -0.007 0.000 1.274 131 G CA -0.696 44.397 45.100 -0.012 0.000 0.853 131 G HN 0.075 nan 8.290 nan 0.000 0.493 132 L N -0.368 120.846 121.223 -0.014 0.000 2.513 132 L HA 0.918 4.942 4.340 -0.527 0.000 0.261 132 L C -1.204 175.653 176.870 -0.021 0.000 0.945 132 L CA -0.572 54.255 54.840 -0.020 0.000 0.848 132 L CB 2.169 44.215 42.059 -0.022 0.000 1.334 132 L HN 0.933 nan 8.230 nan 0.000 0.407 133 M N 5.758 125.345 119.600 -0.022 0.000 2.284 133 M HA 0.574 4.738 4.480 -0.527 0.000 0.281 133 M C -2.288 174.010 176.300 -0.005 0.000 1.083 133 M CA -0.384 54.908 55.300 -0.013 0.000 0.965 133 M CB 2.003 34.595 32.600 -0.012 0.000 1.717 133 M HN 0.452 nan 8.290 nan 0.000 0.479 134 V N 4.223 124.141 119.914 0.005 0.000 2.443 134 V HA 0.672 4.476 4.120 -0.527 0.000 0.293 134 V C -0.358 175.798 176.094 0.104 0.000 1.021 134 V CA -0.376 61.942 62.300 0.031 0.000 0.848 134 V CB 1.899 33.702 31.823 -0.034 0.000 0.998 134 V HN 0.951 nan 8.190 nan 0.000 0.424 135 S N 4.394 120.205 115.700 0.185 0.000 2.599 135 S HA 0.724 4.877 4.470 -0.527 0.000 0.287 135 S C -0.563 174.208 174.600 0.285 0.000 1.105 135 S CA -1.001 57.338 58.200 0.232 0.000 0.899 135 S CB 2.098 65.350 63.200 0.087 0.000 1.100 135 S HN 0.693 nan 8.310 nan 0.000 0.482 136 R N 0.798 121.342 120.500 0.072 0.000 2.543 136 R HA 0.410 4.434 4.340 -0.527 0.000 0.277 136 R C -0.932 175.183 176.300 -0.310 0.000 1.074 136 R CA -0.341 55.432 56.100 -0.543 0.000 1.076 136 R CB 0.301 30.336 30.300 -0.442 0.000 0.993 136 R HN 0.605 nan 8.270 nan 0.000 0.459 137 V N 7.476 127.169 119.914 -0.369 0.000 2.488 137 V HA 0.191 3.995 4.120 -0.527 0.000 0.277 137 V C -1.737 174.251 176.094 -0.176 0.000 1.046 137 V CA -1.521 60.658 62.300 -0.202 0.000 0.986 137 V CB 1.182 32.894 31.823 -0.186 0.000 0.989 137 V HN 0.846 nan 8.190 nan 0.000 0.475 138 P HA 0.070 nan 4.420 nan 0.000 0.262 138 P C 0.562 177.822 177.300 -0.066 0.000 1.199 138 P CA 0.018 63.074 63.100 -0.075 0.000 0.763 138 P CB 0.917 32.595 31.700 -0.037 0.000 0.790 139 E N 2.968 123.125 120.200 -0.071 0.000 2.171 139 E HA -0.195 3.839 4.350 -0.527 0.000 0.197 139 E C 1.510 178.096 176.600 -0.023 0.000 0.997 139 E CA 1.304 57.670 56.400 -0.057 0.000 0.810 139 E CB -0.049 29.618 29.700 -0.054 0.000 0.738 139 E HN 0.647 nan 8.360 nan 0.000 0.467 140 E N 0.746 120.941 120.200 -0.009 0.000 2.512 140 E HA -0.044 3.990 4.350 -0.527 0.000 0.195 140 E C 0.077 176.699 176.600 0.036 0.000 1.083 140 E CA 0.362 56.770 56.400 0.014 0.000 0.873 140 E CB -0.001 29.707 29.700 0.013 0.000 0.897 140 E HN -0.010 nan 8.360 nan 0.000 0.514 141 T N 0.254 114.830 114.554 0.037 0.000 3.486 141 T HA 0.322 4.356 4.350 -0.527 0.000 0.375 141 T C -3.091 171.656 174.700 0.078 0.000 1.459 141 T CA -1.231 60.915 62.100 0.077 0.000 1.151 141 T CB 1.738 70.654 68.868 0.082 0.000 1.336 141 T HN -0.196 nan 8.240 nan 0.000 0.477 142 P HA 0.536 nan 4.420 nan 0.000 0.272 142 P C -0.802 176.602 177.300 0.173 0.000 1.240 142 P CA -0.420 62.757 63.100 0.129 0.000 0.791 142 P CB 0.667 32.569 31.700 0.336 0.000 0.978 143 V N -1.788 118.213 119.914 0.144 0.000 3.147 143 V HA 0.811 4.615 4.120 -0.527 0.000 0.306 143 V C -1.453 174.812 176.094 0.285 0.000 1.209 143 V CA -1.090 61.329 62.300 0.198 0.000 1.023 143 V CB 1.668 33.525 31.823 0.058 0.000 1.059 143 V HN 0.678 nan 8.190 nan 0.000 0.435 144 Y N 1.026 121.429 120.300 0.171 0.000 2.609 144 Y HA 0.927 5.160 4.550 -0.528 0.000 0.342 144 Y C -1.128 174.841 175.900 0.116 0.000 1.058 144 Y CA -1.406 56.811 58.100 0.194 0.000 1.055 144 Y CB 2.176 40.888 38.460 0.419 0.000 1.292 144 Y HN 0.902 nan 8.280 nan 0.000 0.476 145 I N 1.892 122.503 120.570 0.067 0.000 2.918 145 I HA 0.578 4.432 4.170 -0.527 0.000 0.301 145 I C -1.285 174.847 176.117 0.025 0.000 1.312 145 I CA -0.566 60.683 61.300 -0.084 0.000 1.007 145 I CB 2.512 40.471 38.000 -0.067 0.000 1.281 145 I HN 1.014 nan 8.210 nan 0.000 0.440 146 S N 1.336 116.996 115.700 -0.065 0.000 2.667 146 S HA 0.409 4.563 4.470 -0.527 0.000 0.292 146 S C 0.565 175.046 174.600 -0.198 0.000 1.126 146 S CA 0.144 58.277 58.200 -0.111 0.000 0.881 146 S CB 1.596 64.710 63.200 -0.143 0.000 1.132 146 S HN 0.772 nan 8.310 nan 0.000 0.492 147 T N -1.491 112.856 114.554 -0.345 0.000 2.821 147 T HA 0.081 4.115 4.350 -0.527 0.000 0.267 147 T C 0.139 174.504 174.700 -0.558 0.000 1.046 147 T CA 0.794 62.568 62.100 -0.544 0.000 1.139 147 T CB -0.854 67.487 68.868 -0.879 0.000 0.871 147 T HN 0.681 nan 8.240 nan 0.000 0.454 148 Y N 0.732 120.952 120.300 -0.132 0.000 2.446 148 Y HA 0.571 4.803 4.550 -0.529 0.000 0.345 148 Y C 0.867 176.694 175.900 -0.122 0.000 0.984 148 Y CA -1.337 56.696 58.100 -0.113 0.000 1.058 148 Y CB 1.600 39.997 38.460 -0.107 0.000 1.220 148 Y HN -0.124 nan 8.280 nan 0.000 0.455 149 E N -0.202 120.048 120.200 0.083 0.000 4.308 149 E HA -0.312 3.722 4.350 -0.527 0.000 0.178 149 E C 0.423 176.995 176.600 -0.045 0.000 1.202 149 E CA 1.578 57.984 56.400 0.010 0.000 2.440 149 E CB -0.874 28.824 29.700 -0.004 0.000 1.767 149 E HN 0.678 nan 8.360 nan 0.000 0.455 150 Q N 2.115 121.854 119.800 -0.101 0.000 3.150 150 Q HA 0.242 4.266 4.340 -0.527 0.000 0.297 150 Q C 0.251 176.167 176.000 -0.141 0.000 1.382 150 Q CA 0.861 56.578 55.803 -0.144 0.000 1.059 150 Q CB -0.274 28.335 28.738 -0.215 0.000 1.559 150 Q HN 0.390 nan 8.270 nan 0.000 0.548 151 T N -1.104 113.391 114.554 -0.099 0.000 3.317 151 T HA 0.113 4.147 4.350 -0.527 0.000 0.250 151 T C 0.068 174.716 174.700 -0.087 0.000 1.106 151 T CA 0.036 62.083 62.100 -0.088 0.000 0.986 151 T CB -0.426 68.406 68.868 -0.061 0.000 1.010 151 T HN 0.576 nan 8.240 nan 0.000 0.560 152 E N -0.507 119.627 120.200 -0.111 0.000 2.352 152 E HA 0.491 4.525 4.350 -0.527 0.000 0.280 152 E C -3.406 173.108 176.600 -0.143 0.000 0.930 152 E CA -2.895 53.446 56.400 -0.098 0.000 0.765 152 E CB 1.093 30.749 29.700 -0.073 0.000 1.219 152 E HN -0.080 nan 8.360 nan 0.000 0.434 153 P HA 0.058 nan 4.420 nan 0.000 0.263 153 P C -1.168 176.026 177.300 -0.178 0.000 1.168 153 P CA 0.486 63.502 63.100 -0.141 0.000 0.759 153 P CB 0.553 32.211 31.700 -0.070 0.000 0.782 154 A N 2.909 125.559 122.820 -0.283 0.000 2.374 154 A HA 0.706 4.709 4.320 -0.527 0.000 0.305 154 A C -0.312 177.270 177.584 -0.005 0.000 1.053 154 A CA -0.641 51.265 52.037 -0.219 0.000 0.726 154 A CB 1.396 20.145 19.000 -0.418 0.000 1.229 154 A HN 0.541 nan 8.150 nan 0.000 0.431 155 A N 1.149 124.028 122.820 0.099 0.000 2.445 155 A HA 0.624 4.628 4.320 -0.527 0.000 0.242 155 A C 0.445 178.224 177.584 0.325 0.000 1.075 155 A CA 0.695 52.844 52.037 0.187 0.000 0.777 155 A CB 0.213 19.291 19.000 0.129 0.000 1.013 155 A HN 1.582 nan 8.150 nan 0.000 0.493 156 T N 1.032 115.808 114.554 0.371 0.000 3.032 156 T HA 0.360 4.394 4.350 -0.527 0.000 0.312 156 T C -1.201 173.749 174.700 0.417 0.000 1.078 156 T CA -0.595 61.767 62.100 0.437 0.000 1.028 156 T CB 0.819 70.072 68.868 0.641 0.000 1.091 156 T HN 0.569 nan 8.240 nan 0.000 0.457 157 E N 3.928 124.330 120.200 0.336 0.000 1.814 157 E HA 0.161 4.195 4.350 -0.527 0.000 0.264 157 E C -0.917 175.874 176.600 0.319 0.000 1.179 157 E CA -0.098 56.460 56.400 0.264 0.000 0.972 157 E CB -0.051 29.750 29.700 0.169 0.000 1.077 157 E HN 0.516 nan 8.360 nan 0.000 0.417 158 F N 3.084 123.142 119.950 0.179 0.000 2.334 158 F HA 0.191 4.402 4.527 -0.528 0.000 0.365 158 F C 0.282 175.893 175.800 -0.314 0.000 1.124 158 F CA -0.661 57.346 58.000 0.012 0.000 1.166 158 F CB 0.405 39.565 39.000 0.266 0.000 1.355 158 F HN -0.073 nan 8.300 nan 0.000 0.532 159 K N 4.743 124.680 120.400 -0.771 0.000 2.156 159 K HA 0.853 4.857 4.320 -0.527 0.000 0.271 159 K C -0.986 175.205 176.600 -0.681 0.000 0.995 159 K CA -0.770 55.207 56.287 -0.517 0.000 0.890 159 K CB 1.623 33.892 32.500 -0.386 0.000 1.073 159 K HN 0.626 nan 8.250 nan 0.000 0.454 160 A N 0.960 123.583 122.820 -0.329 0.000 2.590 160 A HA 0.464 4.467 4.320 -0.527 0.000 0.309 160 A C -0.167 177.237 177.584 -0.299 0.000 1.039 160 A CA -0.550 51.288 52.037 -0.331 0.000 0.824 160 A CB 0.801 19.609 19.000 -0.320 0.000 1.247 160 A HN 0.782 nan 8.150 nan 0.000 0.394 161 G N 0.478 108.977 108.800 -0.502 0.000 3.774 161 G HA2 0.577 4.221 3.960 -0.527 0.000 0.287 161 G HA3 0.577 4.221 3.960 -0.527 0.000 0.287 161 G C 0.175 174.412 174.900 -1.104 0.000 1.030 161 G CA 0.793 45.499 45.100 -0.656 0.000 0.824 161 G HN 2.056 nan 8.290 nan 0.000 0.518 162 S N -1.334 113.590 115.700 -1.292 0.000 2.595 162 S HA 0.541 4.695 4.470 -0.527 0.000 0.270 162 S C -2.550 171.777 174.600 -0.454 0.000 1.145 162 S CA -0.786 56.926 58.200 -0.813 0.000 0.825 162 S CB 2.208 65.195 63.200 -0.356 0.000 1.107 162 S HN -0.131 nan 8.310 nan 0.000 0.461 163 P HA -0.069 nan 4.420 nan 0.000 0.217 163 P C 0.929 178.264 177.300 0.058 0.000 1.150 163 P CA 1.459 64.642 63.100 0.138 0.000 0.832 163 P CB 0.012 31.829 31.700 0.195 0.000 0.787 164 E N 0.752 120.947 120.200 -0.009 0.000 2.038 164 E HA -0.190 3.844 4.350 -0.527 0.000 0.195 164 E C 2.166 178.747 176.600 -0.032 0.000 1.000 164 E CA 1.428 57.821 56.400 -0.012 0.000 0.803 164 E CB -0.856 28.824 29.700 -0.034 0.000 0.750 164 E HN 0.436 nan 8.360 nan 0.000 0.448 165 E N 0.232 120.372 120.200 -0.100 0.000 2.038 165 E HA -0.221 3.813 4.350 -0.527 0.000 0.195 165 E C 2.098 178.641 176.600 -0.096 0.000 1.000 165 E CA 1.053 57.374 56.400 -0.130 0.000 0.803 165 E CB -0.253 29.307 29.700 -0.234 0.000 0.750 165 E HN 0.275 nan 8.360 nan 0.000 0.448 166 A N 1.709 124.503 122.820 -0.044 0.000 1.865 166 A HA -0.207 3.797 4.320 -0.527 0.000 0.217 166 A C 2.459 180.153 177.584 0.184 0.000 1.191 166 A CA 2.085 54.198 52.037 0.127 0.000 0.623 166 A CB -0.916 18.293 19.000 0.349 0.000 0.826 166 A HN 0.314 nan 8.150 nan 0.000 0.444 167 A N -0.528 122.380 122.820 0.147 0.000 1.940 167 A HA -0.190 3.814 4.320 -0.527 0.000 0.219 167 A C 1.976 179.594 177.584 0.056 0.000 1.176 167 A CA 2.310 54.417 52.037 0.117 0.000 0.631 167 A CB -0.474 18.588 19.000 0.103 0.000 0.814 167 A HN 0.624 nan 8.150 nan 0.000 0.446 168 E N -1.126 119.094 120.200 0.034 0.000 2.107 168 E HA -0.120 3.914 4.350 -0.527 0.000 0.191 168 E C 1.595 178.198 176.600 0.006 0.000 0.982 168 E CA 1.095 57.502 56.400 0.012 0.000 0.809 168 E CB -0.451 29.251 29.700 0.004 0.000 0.756 168 E HN 0.510 nan 8.360 nan 0.000 0.459 169 F N 0.569 120.401 119.950 -0.197 0.000 2.134 169 F HA -0.015 4.195 4.527 -0.527 0.000 0.299 169 F C 2.055 177.695 175.800 -0.266 0.000 1.097 169 F CA 1.301 59.127 58.000 -0.291 0.000 1.264 169 F CB -0.180 38.443 39.000 -0.628 0.000 1.001 169 F HN 0.127 nan 8.300 nan 0.000 0.479 170 I N -0.696 119.731 120.570 -0.240 0.000 3.001 170 I HA -0.169 3.685 4.170 -0.527 0.000 0.268 170 I C 1.769 177.695 176.117 -0.319 0.000 1.267 170 I CA 0.495 61.440 61.300 -0.592 0.000 1.472 170 I CB -0.006 37.785 38.000 -0.348 0.000 1.089 170 I HN 0.231 nan 8.210 nan 0.000 0.468 171 L N 0.563 121.693 121.223 -0.155 0.000 2.130 171 L HA 0.008 4.032 4.340 -0.527 0.000 0.200 171 L C 1.782 178.615 176.870 -0.062 0.000 1.075 171 L CA 1.793 56.592 54.840 -0.067 0.000 0.768 171 L CB -0.228 41.814 42.059 -0.029 0.000 0.933 171 L HN 0.007 nan 8.230 nan 0.000 0.451 172 K N -1.362 118.980 120.400 -0.096 0.000 2.491 172 K HA 0.345 4.349 4.320 -0.527 0.000 0.211 172 K C 0.742 177.240 176.600 -0.171 0.000 1.210 172 K CA 0.299 56.525 56.287 -0.101 0.000 1.003 172 K CB 0.704 33.167 32.500 -0.061 0.000 1.009 172 K HN 0.282 nan 8.250 nan 0.000 0.577 173 G N 0.746 109.377 108.800 -0.280 0.000 2.572 173 G HA2 0.417 4.061 3.960 -0.527 0.000 0.261 173 G HA3 0.417 4.061 3.960 -0.527 0.000 0.261 173 G C 0.763 175.224 174.900 -0.731 0.000 1.197 173 G CA 0.101 44.927 45.100 -0.456 0.000 0.870 173 G HN 0.195 nan 8.290 nan 0.000 0.548 174 G N 0.714 109.228 108.800 -0.478 0.000 2.684 174 G HA2 -0.387 3.257 3.960 -0.527 0.000 0.342 174 G HA3 -0.387 3.257 3.960 -0.527 0.000 0.342 174 G C 1.340 175.996 174.900 -0.408 0.000 1.316 174 G CA 1.169 46.077 45.100 -0.320 0.000 0.994 174 G HN 1.088 nan 8.290 nan 0.000 0.541 175 E N 0.698 120.582 120.200 -0.526 0.000 2.358 175 E HA 0.021 4.055 4.350 -0.527 0.000 0.195 175 E C 2.295 178.210 176.600 -1.141 0.000 1.010 175 E CA 1.439 57.424 56.400 -0.691 0.000 0.856 175 E CB -0.263 29.087 29.700 -0.583 0.000 0.795 175 E HN 0.599 nan 8.360 nan 0.000 0.504 176 F N 1.900 121.391 119.950 -0.766 0.000 2.451 176 F HA 0.096 4.308 4.527 -0.526 0.000 0.299 176 F C 2.595 178.015 175.800 -0.633 0.000 1.101 176 F CA 0.705 58.258 58.000 -0.746 0.000 1.436 176 F CB -0.274 38.489 39.000 -0.396 0.000 1.074 176 F HN 0.099 nan 8.300 nan 0.000 0.553 177 A N 0.260 122.836 122.820 -0.408 0.000 1.972 177 A HA -0.036 3.968 4.320 -0.527 0.000 0.219 177 A C 2.333 179.746 177.584 -0.284 0.000 1.169 177 A CA 1.500 53.376 52.037 -0.270 0.000 0.635 177 A CB -0.960 17.907 19.000 -0.222 0.000 0.810 177 A HN 0.289 nan 8.150 nan 0.000 0.446 178 A N -1.228 121.308 122.820 -0.474 0.000 2.206 178 A HA 0.378 4.381 4.320 -0.527 0.000 0.211 178 A C 0.107 177.598 177.584 -0.156 0.000 1.158 178 A CA -0.035 51.802 52.037 -0.334 0.000 0.761 178 A CB -0.352 18.444 19.000 -0.340 0.000 0.801 178 A HN 0.299 nan 8.150 nan 0.000 0.473 179 F N 1.308 121.259 119.950 0.002 0.000 2.420 179 F HA 0.405 4.616 4.527 -0.527 0.000 0.352 179 F C 1.218 177.061 175.800 0.071 0.000 1.108 179 F CA -1.072 56.962 58.000 0.056 0.000 1.162 179 F CB 0.412 39.458 39.000 0.077 0.000 1.118 179 F HN 0.066 nan 8.300 nan 0.000 0.510 180 T N -0.372 114.361 114.554 0.298 0.000 2.849 180 T HA 0.240 4.274 4.350 -0.527 0.000 0.284 180 T C 0.021 174.893 174.700 0.286 0.000 1.004 180 T CA -0.329 61.853 62.100 0.137 0.000 1.021 180 T CB 0.502 69.327 68.868 -0.073 0.000 1.013 180 T HN 0.735 nan 8.240 nan 0.000 0.527 181 H N -2.021 117.172 119.070 0.206 0.000 2.880 181 H HA -0.083 4.157 4.556 -0.526 0.000 0.304 181 H C -2.645 172.792 175.328 0.182 0.000 1.259 181 H CA 0.287 56.448 56.048 0.189 0.000 1.153 181 H CB -2.491 27.413 29.762 0.238 0.000 1.395 181 H HN 0.558 nan 8.280 nan 0.000 0.420 182 P HA 0.074 nan 4.420 nan 0.000 0.267 182 P C 0.974 178.347 177.300 0.122 0.000 1.205 182 P CA -0.008 63.175 63.100 0.139 0.000 0.765 182 P CB 1.308 33.057 31.700 0.082 0.000 0.828 183 V N 1.700 121.681 119.914 0.112 0.000 2.868 183 V HA 0.213 4.017 4.120 -0.527 0.000 0.227 183 V C 0.934 177.068 176.094 0.067 0.000 1.136 183 V CA 1.158 63.515 62.300 0.095 0.000 1.206 183 V CB 0.078 31.968 31.823 0.112 0.000 0.997 183 V HN 0.577 nan 8.190 nan 0.000 0.505 184 T N -1.115 113.477 114.554 0.064 0.000 2.864 184 T HA 0.786 4.820 4.350 -0.527 0.000 0.299 184 T C -1.485 173.248 174.700 0.055 0.000 1.166 184 T CA 0.172 62.306 62.100 0.056 0.000 1.007 184 T CB 1.788 70.691 68.868 0.058 0.000 1.219 184 T HN 0.627 nan 8.240 nan 0.000 0.506 185 A N 1.067 123.924 122.820 0.061 0.000 2.527 185 A HA 1.051 5.055 4.320 -0.527 0.000 0.293 185 A C -0.856 176.795 177.584 0.113 0.000 1.117 185 A CA -0.256 51.824 52.037 0.073 0.000 0.723 185 A CB 1.464 20.487 19.000 0.037 0.000 1.313 185 A HN 1.648 nan 8.150 nan 0.000 0.411 186 A N -0.856 122.059 122.820 0.158 0.000 2.599 186 A HA 1.065 5.069 4.320 -0.527 0.000 0.290 186 A C -0.574 177.127 177.584 0.196 0.000 1.101 186 A CA 0.022 52.157 52.037 0.163 0.000 0.674 186 A CB 0.902 20.000 19.000 0.164 0.000 1.277 186 A HN 2.777 nan 8.150 nan 0.000 0.419 187 A N -0.971 121.961 122.820 0.187 0.000 2.567 187 A HA 0.954 4.957 4.320 -0.527 0.000 0.291 187 A C -0.782 176.954 177.584 0.253 0.000 1.048 187 A CA 0.112 52.293 52.037 0.241 0.000 0.661 187 A CB 0.344 19.518 19.000 0.290 0.000 1.288 187 A HN 2.652 nan 8.150 nan 0.000 0.424 188 A N 0.056 123.075 122.820 0.332 0.000 2.414 188 A HA 0.882 4.886 4.320 -0.527 0.000 0.306 188 A C -1.364 176.639 177.584 0.698 0.000 1.054 188 A CA -0.370 51.925 52.037 0.430 0.000 0.724 188 A CB 0.993 20.151 19.000 0.264 0.000 1.267 188 A HN 1.816 nan 8.150 nan 0.000 0.418 189 F N 1.910 122.158 119.950 0.497 0.000 2.578 189 F HA 0.655 4.865 4.527 -0.528 0.000 0.311 189 F C -0.640 175.162 175.800 0.004 0.000 1.094 189 F CA -0.492 57.706 58.000 0.329 0.000 0.923 189 F CB 2.161 41.273 39.000 0.187 0.000 1.230 189 F HN 0.542 nan 8.300 nan 0.000 0.450 190 N N 3.187 121.497 118.700 -0.651 0.000 2.549 190 N HA 0.196 4.619 4.740 -0.527 0.000 0.281 190 N C -0.838 174.379 175.510 -0.489 0.000 1.084 190 N CA -0.634 51.954 53.050 -0.769 0.000 0.862 190 N CB 1.077 38.490 38.487 -1.791 0.000 1.333 190 N HN 0.641 nan 8.380 nan 0.000 0.523 191 D N 1.994 122.339 120.400 -0.091 0.000 2.325 191 D HA 0.254 4.578 4.640 -0.527 0.000 0.225 191 D C 1.179 177.434 176.300 -0.074 0.000 1.096 191 D CA 0.317 54.329 54.000 0.020 0.000 0.844 191 D CB -0.124 40.781 40.800 0.176 0.000 0.925 191 D HN 0.704 nan 8.370 nan 0.000 0.513 192 G N -0.001 108.695 108.800 -0.172 0.000 2.201 192 G HA2 -0.250 3.394 3.960 -0.527 0.000 0.212 192 G HA3 -0.250 3.394 3.960 -0.527 0.000 0.212 192 G C 0.930 175.763 174.900 -0.112 0.000 0.994 192 G CA -0.024 44.993 45.100 -0.140 0.000 0.644 192 G HN 0.303 nan 8.290 nan 0.000 0.508 193 E N 0.481 120.620 120.200 -0.101 0.000 2.460 193 E HA 0.428 4.461 4.350 -0.527 0.000 0.200 193 E C 1.251 177.809 176.600 -0.071 0.000 1.011 193 E CA 1.014 57.377 56.400 -0.061 0.000 0.912 193 E CB 1.278 30.962 29.700 -0.026 0.000 0.953 193 E HN 1.559 nan 8.360 nan 0.000 0.494 194 G N 0.678 109.386 108.800 -0.152 0.000 2.351 194 G HA2 -0.005 3.639 3.960 -0.527 0.000 0.353 194 G HA3 -0.005 3.639 3.960 -0.527 0.000 0.353 194 G C -1.866 172.915 174.900 -0.198 0.000 1.358 194 G CA -1.060 43.954 45.100 -0.143 0.000 0.995 194 G HN 0.043 nan 8.290 nan 0.000 0.611 195 W N 1.225 122.552 121.300 0.045 0.000 2.287 195 W HA 0.587 4.934 4.660 -0.523 0.000 0.313 195 W C 0.291 176.856 176.519 0.078 0.000 1.267 195 W CA -0.375 57.008 57.345 0.063 0.000 1.201 195 W CB 1.099 30.584 29.460 0.042 0.000 1.196 195 W HN 0.388 nan 8.180 nan 0.000 0.536 196 N N 3.795 122.704 118.700 0.349 0.000 2.284 196 N HA 0.522 4.946 4.740 -0.527 0.000 0.300 196 N C -0.917 174.750 175.510 0.261 0.000 1.047 196 N CA -0.700 52.496 53.050 0.244 0.000 0.821 196 N CB 1.868 40.463 38.487 0.179 0.000 1.337 196 N HN 0.195 nan 8.380 nan 0.000 0.482 197 L N 0.840 122.172 121.223 0.182 0.000 2.358 197 L HA 0.938 4.962 4.340 -0.527 0.000 0.268 197 L C 0.203 177.145 176.870 0.119 0.000 1.032 197 L CA -0.858 54.075 54.840 0.155 0.000 0.805 197 L CB 1.428 43.553 42.059 0.110 0.000 1.253 197 L HN 0.559 nan 8.230 nan 0.000 0.452 198 A N 0.131 123.018 122.820 0.112 0.000 2.599 198 A HA 0.685 4.688 4.320 -0.527 0.000 0.294 198 A C -0.690 176.943 177.584 0.082 0.000 1.055 198 A CA -0.357 51.730 52.037 0.084 0.000 0.683 198 A CB 1.695 20.740 19.000 0.076 0.000 1.278 198 A HN 0.695 nan 8.150 nan 0.000 0.412 199 T N -0.564 114.026 114.554 0.062 0.000 2.910 199 T HA 0.951 4.985 4.350 -0.527 0.000 0.287 199 T C -0.770 173.959 174.700 0.048 0.000 1.050 199 T CA -0.915 61.221 62.100 0.060 0.000 1.011 199 T CB 1.624 70.521 68.868 0.048 0.000 1.195 199 T HN 0.745 nan 8.240 nan 0.000 0.540 200 R N 1.239 121.767 120.500 0.046 0.000 2.523 200 R HA 0.397 4.421 4.340 -0.527 0.000 0.278 200 R C -1.223 175.096 176.300 0.032 0.000 1.150 200 R CA -0.539 55.581 56.100 0.033 0.000 0.987 200 R CB 1.941 32.259 30.300 0.030 0.000 1.232 200 R HN 0.744 nan 8.270 nan 0.000 0.424 201 E N 2.198 122.414 120.200 0.026 0.000 2.232 201 E HA 0.415 4.448 4.350 -0.527 0.000 0.265 201 E C 0.830 177.443 176.600 0.022 0.000 1.001 201 E CA -0.931 55.485 56.400 0.027 0.000 0.870 201 E CB 1.085 30.801 29.700 0.026 0.000 1.175 201 E HN 0.235 nan 8.360 nan 0.000 0.407 202 M N 0.000 119.615 119.600 0.024 0.000 2.572 202 M HA 0.000 4.164 4.480 -0.527 0.000 0.227 202 M CA 0.000 55.312 55.300 0.019 0.000 0.988 202 M CB 0.000 32.616 32.600 0.026 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411