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 2wnr_1_E DATA FIRST_RESID 21 DATA SEQUENCE NNKERIDGRS LHEFRDISIE TGVISKAEGS SRVKLGNTQI IVGVKPQIGE DATA SEQUENCE PFPDTPEMGV ILTNSELLPM ASPTFEPGPP DERSVELSRV VDRCIRESRM DATA SEQUENCE IDLEKLCIIE GSKVWMLFLD LHIIDYDGNL FDAAVLATVA ALLDTRIPAA DATA SEQUENCE EVEDGEVVIN REKMQPLPVN RKALMCTFAK IGNEIVLDPS LEEEDILTAR DATA SEQUENCE ISIGVTEEGS ICAMQKGGEG PLTRDDVLKA VSIAVEKVPQ LIEYLDKSMT 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.498 175.510 -0.020 0.000 1.280 21 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 21 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 22 N N -0.190 118.495 118.700 -0.025 0.000 2.428 22 N HA 0.228 4.666 4.740 -0.505 0.000 0.249 22 N C 0.636 176.126 175.510 -0.033 0.000 1.092 22 N CA 0.277 53.312 53.050 -0.024 0.000 0.833 22 N CB 1.352 39.828 38.487 -0.018 0.000 1.575 22 N HN 0.014 nan 8.380 nan 0.000 0.476 23 K N 0.231 120.609 120.400 -0.037 0.000 2.485 23 K HA 0.142 4.159 4.320 -0.505 0.000 0.200 23 K C -0.149 176.418 176.600 -0.055 0.000 1.352 23 K CA 0.312 56.573 56.287 -0.043 0.000 0.953 23 K CB 0.877 33.359 32.500 -0.030 0.000 1.387 23 K HN 0.175 nan 8.250 nan 0.000 0.512 24 E N 0.113 120.285 120.200 -0.045 0.000 2.445 24 E HA 0.476 4.523 4.350 -0.505 0.000 0.273 24 E C -1.009 175.566 176.600 -0.042 0.000 0.961 24 E CA -1.112 55.260 56.400 -0.046 0.000 0.807 24 E CB 1.786 31.466 29.700 -0.035 0.000 1.362 24 E HN -0.144 nan 8.360 nan 0.000 0.453 25 R N 0.044 120.519 120.500 -0.041 0.000 2.854 25 R HA 0.406 4.443 4.340 -0.505 0.000 0.271 25 R C 1.063 177.345 176.300 -0.030 0.000 0.996 25 R CA -0.711 55.367 56.100 -0.037 0.000 0.961 25 R CB 1.233 31.506 30.300 -0.045 0.000 1.182 25 R HN 0.599 nan 8.270 nan 0.000 0.479 26 I N 0.453 121.006 120.570 -0.027 0.000 2.399 26 I HA -0.281 3.586 4.170 -0.505 0.000 0.254 26 I C 1.252 177.355 176.117 -0.023 0.000 1.146 26 I CA 1.425 62.711 61.300 -0.024 0.000 1.412 26 I CB -0.398 37.588 38.000 -0.023 0.000 1.076 26 I HN 0.597 nan 8.210 nan 0.000 0.432 27 D N 0.242 120.627 120.400 -0.026 0.000 2.368 27 D HA 0.164 4.501 4.640 -0.505 0.000 0.218 27 D C 1.542 177.829 176.300 -0.020 0.000 1.112 27 D CA 0.492 54.478 54.000 -0.023 0.000 0.834 27 D CB 0.382 41.166 40.800 -0.025 0.000 0.953 27 D HN 0.391 nan 8.370 nan 0.000 0.505 28 G N 0.751 109.538 108.800 -0.022 0.000 2.217 28 G HA2 -0.308 3.349 3.960 -0.505 0.000 0.246 28 G HA3 -0.308 3.349 3.960 -0.505 0.000 0.246 28 G C 0.419 175.305 174.900 -0.022 0.000 0.990 28 G CA -0.160 44.928 45.100 -0.019 0.000 0.627 28 G HN 0.428 nan 8.290 nan 0.000 0.522 29 R N 1.245 121.729 120.500 -0.027 0.000 2.641 29 R HA 0.502 4.540 4.340 -0.505 0.000 0.269 29 R C 1.278 177.551 176.300 -0.045 0.000 1.074 29 R CA 0.508 56.589 56.100 -0.033 0.000 1.133 29 R CB 0.592 30.868 30.300 -0.040 0.000 1.029 29 R HN 0.500 nan 8.270 nan 0.000 0.488 30 S N 1.122 116.792 115.700 -0.051 0.000 2.607 30 S HA 0.139 4.307 4.470 -0.505 0.000 0.272 30 S C 1.106 175.632 174.600 -0.123 0.000 1.166 30 S CA -0.775 57.378 58.200 -0.079 0.000 1.021 30 S CB 0.309 63.467 63.200 -0.069 0.000 1.113 30 S HN 0.369 nan 8.310 nan 0.000 0.531 31 L N 0.489 121.577 121.223 -0.224 0.000 2.141 31 L HA 0.089 4.126 4.340 -0.505 0.000 0.209 31 L C 1.156 177.856 176.870 -0.282 0.000 1.094 31 L CA 1.706 56.343 54.840 -0.338 0.000 0.763 31 L CB -1.270 40.454 42.059 -0.558 0.000 0.908 31 L HN 0.743 nan 8.230 nan 0.000 0.437 32 H N -1.811 117.252 119.070 -0.011 0.000 2.528 32 H HA 0.365 4.627 4.556 -0.490 0.000 0.256 32 H C -0.234 175.059 175.328 -0.057 0.000 1.204 32 H CA -0.244 55.794 56.048 -0.016 0.000 0.955 32 H CB 0.524 30.320 29.762 0.057 0.000 1.817 32 H HN 0.154 nan 8.280 nan 0.000 0.579 33 E N 1.101 121.286 120.200 -0.025 0.000 2.210 33 E HA 0.251 4.298 4.350 -0.505 0.000 0.266 33 E C -0.932 175.602 176.600 -0.110 0.000 0.883 33 E CA -0.851 55.539 56.400 -0.017 0.000 0.761 33 E CB 1.350 31.052 29.700 0.003 0.000 1.156 33 E HN 0.095 nan 8.360 nan 0.000 0.412 34 F N 2.060 121.978 119.950 -0.053 0.000 2.403 34 F HA 0.292 4.517 4.527 -0.504 0.000 0.320 34 F C 1.252 177.011 175.800 -0.069 0.000 1.176 34 F CA -0.026 57.930 58.000 -0.074 0.000 1.206 34 F CB 0.654 39.593 39.000 -0.101 0.000 1.235 34 F HN 0.415 nan 8.300 nan 0.000 0.565 35 R N 0.286 120.884 120.500 0.162 0.000 2.652 35 R HA 0.161 4.198 4.340 -0.505 0.000 0.271 35 R C -0.951 175.379 176.300 0.049 0.000 1.129 35 R CA -0.654 55.490 56.100 0.074 0.000 1.200 35 R CB 0.104 30.434 30.300 0.049 0.000 1.146 35 R HN 0.421 nan 8.270 nan 0.000 0.581 36 D N 0.842 121.250 120.400 0.014 0.000 2.487 36 D HA 0.040 4.377 4.640 -0.505 0.000 0.243 36 D C -0.136 176.160 176.300 -0.006 0.000 1.154 36 D CA 0.685 54.679 54.000 -0.010 0.000 0.876 36 D CB 0.292 41.098 40.800 0.009 0.000 1.161 36 D HN 0.234 nan 8.370 nan 0.000 0.478 37 I N 1.252 121.791 120.570 -0.052 0.000 2.412 37 I HA 0.194 4.062 4.170 -0.505 0.000 0.296 37 I C 0.382 176.587 176.117 0.146 0.000 0.987 37 I CA -0.508 60.793 61.300 0.002 0.000 1.180 37 I CB 1.677 39.608 38.000 -0.115 0.000 1.340 37 I HN 0.114 nan 8.210 nan 0.000 0.455 38 S N 7.069 122.841 115.700 0.120 0.000 2.561 38 S HA 0.710 4.877 4.470 -0.505 0.000 0.303 38 S C -0.914 173.736 174.600 0.083 0.000 1.110 38 S CA -0.480 57.786 58.200 0.109 0.000 1.034 38 S CB 0.688 63.928 63.200 0.066 0.000 1.010 38 S HN 0.443 nan 8.310 nan 0.000 0.482 39 I N 4.115 124.720 120.570 0.059 0.000 2.468 39 I HA 0.436 4.303 4.170 -0.505 0.000 0.285 39 I C -0.490 175.625 176.117 -0.005 0.000 1.039 39 I CA -0.413 60.902 61.300 0.025 0.000 1.074 39 I CB 1.951 39.959 38.000 0.013 0.000 1.228 39 I HN 0.565 nan 8.210 nan 0.000 0.436 40 E N 4.216 124.417 120.200 0.001 0.000 2.212 40 E HA 0.594 4.641 4.350 -0.505 0.000 0.268 40 E C -0.602 175.992 176.600 -0.009 0.000 0.902 40 E CA -0.796 55.599 56.400 -0.008 0.000 0.779 40 E CB 2.581 32.280 29.700 -0.002 0.000 1.172 40 E HN 0.636 nan 8.360 nan 0.000 0.409 41 T N -2.130 112.415 114.554 -0.016 0.000 2.927 41 T HA 0.581 4.629 4.350 -0.505 0.000 0.286 41 T C 0.844 175.534 174.700 -0.017 0.000 1.040 41 T CA -0.315 61.775 62.100 -0.017 0.000 1.010 41 T CB 1.443 70.297 68.868 -0.022 0.000 1.177 41 T HN 0.716 nan 8.240 nan 0.000 0.546 42 G N -0.145 108.644 108.800 -0.018 0.000 2.305 42 G HA2 -0.216 3.441 3.960 -0.505 0.000 0.287 42 G HA3 -0.216 3.441 3.960 -0.505 0.000 0.287 42 G C 0.584 175.474 174.900 -0.016 0.000 1.036 42 G CA 0.310 45.398 45.100 -0.019 0.000 0.887 42 G HN 0.925 nan 8.290 nan 0.000 0.505 43 V N -0.126 119.780 119.914 -0.014 0.000 2.535 43 V HA 0.142 3.960 4.120 -0.505 0.000 0.246 43 V C 1.485 177.570 176.094 -0.015 0.000 1.045 43 V CA 1.116 63.410 62.300 -0.011 0.000 1.058 43 V CB -0.028 31.791 31.823 -0.006 0.000 0.689 43 V HN 0.493 nan 8.190 nan 0.000 0.461 44 I N 1.235 121.793 120.570 -0.020 0.000 2.328 44 I HA 0.220 4.087 4.170 -0.505 0.000 0.287 44 I C 1.600 177.703 176.117 -0.024 0.000 1.012 44 I CA 0.271 61.556 61.300 -0.026 0.000 1.195 44 I CB 0.868 38.846 38.000 -0.037 0.000 1.350 44 I HN 0.236 nan 8.210 nan 0.000 0.464 45 S N 6.112 121.799 115.700 -0.021 0.000 2.383 45 S HA -0.135 4.032 4.470 -0.505 0.000 0.227 45 S C 1.524 176.112 174.600 -0.020 0.000 1.026 45 S CA 0.911 59.099 58.200 -0.019 0.000 0.981 45 S CB -0.055 63.136 63.200 -0.016 0.000 0.818 45 S HN 0.649 nan 8.310 nan 0.000 0.472 46 K N 1.584 121.971 120.400 -0.021 0.000 2.148 46 K HA 0.198 4.216 4.320 -0.505 0.000 0.204 46 K C 1.060 177.647 176.600 -0.021 0.000 1.050 46 K CA 0.749 57.024 56.287 -0.020 0.000 0.942 46 K CB -0.440 32.047 32.500 -0.022 0.000 0.724 46 K HN 0.538 nan 8.250 nan 0.000 0.446 47 A N 1.466 124.270 122.820 -0.026 0.000 2.462 47 A HA 0.010 4.028 4.320 -0.505 0.000 0.243 47 A C 0.570 178.138 177.584 -0.028 0.000 1.076 47 A CA -0.141 51.880 52.037 -0.025 0.000 0.773 47 A CB 0.420 19.404 19.000 -0.027 0.000 1.010 47 A HN 0.143 nan 8.150 nan 0.000 0.493 48 E N 1.037 121.217 120.200 -0.032 0.000 2.150 48 E HA 0.139 4.187 4.350 -0.505 0.000 0.193 48 E C 0.962 177.530 176.600 -0.053 0.000 0.985 48 E CA 1.540 57.909 56.400 -0.051 0.000 0.814 48 E CB 0.120 29.773 29.700 -0.078 0.000 0.752 48 E HN 0.814 nan 8.360 nan 0.000 0.466 49 G N -0.857 107.918 108.800 -0.041 0.000 2.667 49 G HA2 0.560 4.218 3.960 -0.505 0.000 0.298 49 G HA3 0.560 4.218 3.960 -0.505 0.000 0.298 49 G C -1.102 173.785 174.900 -0.022 0.000 1.377 49 G CA -0.249 44.830 45.100 -0.035 0.000 0.964 49 G HN 0.096 nan 8.290 nan 0.000 0.493 50 S N -0.742 114.947 115.700 -0.019 0.000 2.565 50 S HA 0.885 5.052 4.470 -0.505 0.000 0.269 50 S C -0.617 173.979 174.600 -0.008 0.000 1.153 50 S CA -0.161 58.032 58.200 -0.012 0.000 0.835 50 S CB 1.741 64.931 63.200 -0.016 0.000 1.122 50 S HN 2.134 nan 8.310 nan 0.000 0.462 51 S N 0.472 116.173 115.700 0.001 0.000 2.547 51 S HA 0.737 4.905 4.470 -0.505 0.000 0.270 51 S C -1.305 173.304 174.600 0.016 0.000 1.150 51 S CA -0.977 57.226 58.200 0.006 0.000 0.850 51 S CB 1.874 65.079 63.200 0.007 0.000 1.118 51 S HN 1.055 nan 8.310 nan 0.000 0.461 52 R N 1.875 122.385 120.500 0.017 0.000 2.409 52 R HA 0.695 4.732 4.340 -0.505 0.000 0.313 52 R C -1.831 174.488 176.300 0.031 0.000 0.953 52 R CA -0.534 55.582 56.100 0.026 0.000 0.849 52 R CB 1.401 31.715 30.300 0.023 0.000 1.171 52 R HN 0.634 nan 8.270 nan 0.000 0.458 53 V N 4.923 124.861 119.914 0.039 0.000 2.459 53 V HA 0.403 4.220 4.120 -0.505 0.000 0.295 53 V C -0.388 175.735 176.094 0.048 0.000 1.029 53 V CA -0.724 61.603 62.300 0.044 0.000 0.874 53 V CB 1.902 33.752 31.823 0.045 0.000 0.985 53 V HN 0.689 nan 8.190 nan 0.000 0.438 54 K N 4.339 124.768 120.400 0.048 0.000 2.358 54 K HA 0.596 4.614 4.320 -0.505 0.000 0.260 54 K C -1.393 175.235 176.600 0.048 0.000 0.956 54 K CA -0.786 55.529 56.287 0.046 0.000 0.834 54 K CB 2.083 34.606 32.500 0.039 0.000 1.102 54 K HN 0.432 nan 8.250 nan 0.000 0.431 55 L N 3.242 124.496 121.223 0.052 0.000 2.353 55 L HA 0.422 4.460 4.340 -0.505 0.000 0.270 55 L C 0.454 177.354 176.870 0.050 0.000 1.003 55 L CA 0.648 55.525 54.840 0.060 0.000 0.862 55 L CB 0.632 42.745 42.059 0.089 0.000 1.221 55 L HN 0.912 nan 8.230 nan 0.000 0.430 56 G N 4.725 113.547 108.800 0.037 0.000 2.596 56 G HA2 -0.403 3.254 3.960 -0.505 0.000 0.304 56 G HA3 -0.403 3.254 3.960 -0.505 0.000 0.304 56 G C 0.759 175.665 174.900 0.009 0.000 1.189 56 G CA 0.562 45.672 45.100 0.016 0.000 0.986 56 G HN 0.639 nan 8.290 nan 0.000 0.548 57 N N 1.023 119.718 118.700 -0.008 0.000 2.325 57 N HA 0.122 4.559 4.740 -0.505 0.000 0.182 57 N C 0.777 176.286 175.510 -0.003 0.000 1.088 57 N CA 0.951 53.994 53.050 -0.012 0.000 0.879 57 N CB 0.099 38.566 38.487 -0.033 0.000 0.983 57 N HN 0.527 nan 8.380 nan 0.000 0.471 58 T N 1.620 116.177 114.554 0.006 0.000 2.829 58 T HA 0.021 4.068 4.350 -0.505 0.000 0.293 58 T C 0.238 174.973 174.700 0.059 0.000 0.970 58 T CA 0.479 62.605 62.100 0.044 0.000 1.168 58 T CB 0.646 69.559 68.868 0.075 0.000 0.911 58 T HN 0.127 nan 8.240 nan 0.000 0.535 59 Q N 3.592 123.432 119.800 0.066 0.000 2.321 59 Q HA 0.631 4.668 4.340 -0.505 0.000 0.270 59 Q C -1.456 174.589 176.000 0.074 0.000 1.032 59 Q CA -0.665 55.174 55.803 0.061 0.000 0.784 59 Q CB 1.106 29.872 28.738 0.048 0.000 1.264 59 Q HN 0.641 nan 8.270 nan 0.000 0.448 60 I N 4.838 125.450 120.570 0.070 0.000 2.533 60 I HA 0.426 4.293 4.170 -0.505 0.000 0.290 60 I C -0.832 175.330 176.117 0.075 0.000 1.056 60 I CA -0.846 60.500 61.300 0.076 0.000 1.057 60 I CB 2.092 40.132 38.000 0.065 0.000 1.240 60 I HN 0.599 nan 8.210 nan 0.000 0.423 61 I N 6.296 126.926 120.570 0.100 0.000 2.377 61 I HA 0.453 4.320 4.170 -0.505 0.000 0.293 61 I C -0.610 175.558 176.117 0.085 0.000 0.987 61 I CA -0.807 60.542 61.300 0.082 0.000 1.185 61 I CB 2.001 40.046 38.000 0.075 0.000 1.341 61 I HN 0.153 nan 8.210 nan 0.000 0.455 62 V N 4.740 124.685 119.914 0.051 0.000 2.540 62 V HA 0.719 4.536 4.120 -0.505 0.000 0.302 62 V C 0.306 176.413 176.094 0.022 0.000 1.035 62 V CA -0.513 61.815 62.300 0.046 0.000 0.873 62 V CB 1.784 33.633 31.823 0.042 0.000 0.992 62 V HN 0.883 nan 8.190 nan 0.000 0.428 63 G N 2.639 111.451 108.800 0.020 0.000 2.452 63 G HA2 0.632 4.290 3.960 -0.505 0.000 0.324 63 G HA3 0.632 4.290 3.960 -0.505 0.000 0.324 63 G C -1.298 173.620 174.900 0.029 0.000 1.214 63 G CA -0.535 44.569 45.100 0.007 0.000 0.947 63 G HN 0.542 nan 8.290 nan 0.000 0.478 64 V N 3.049 122.974 119.914 0.019 0.000 2.357 64 V HA 0.442 4.259 4.120 -0.505 0.000 0.284 64 V C -0.607 175.507 176.094 0.034 0.000 1.018 64 V CA -0.925 61.393 62.300 0.031 0.000 0.841 64 V CB 1.415 33.237 31.823 -0.001 0.000 0.991 64 V HN 0.537 nan 8.190 nan 0.000 0.437 65 K N 6.415 126.874 120.400 0.098 0.000 2.521 65 K HA 0.443 4.460 4.320 -0.505 0.000 0.248 65 K C -2.789 173.934 176.600 0.205 0.000 0.978 65 K CA -2.004 54.350 56.287 0.110 0.000 0.947 65 K CB 2.339 34.889 32.500 0.083 0.000 1.165 65 K HN 0.349 nan 8.250 nan 0.000 0.445 66 P HA 0.177 nan 4.420 nan 0.000 0.275 66 P C -0.744 176.803 177.300 0.411 0.000 1.228 66 P CA -0.301 62.892 63.100 0.156 0.000 0.786 66 P CB 1.332 32.873 31.700 -0.265 0.000 0.927 67 Q N 1.490 121.654 119.800 0.607 0.000 2.435 67 Q HA 0.514 4.551 4.340 -0.505 0.000 0.282 67 Q C -1.439 174.736 176.000 0.292 0.000 1.020 67 Q CA -0.784 55.303 55.803 0.473 0.000 0.820 67 Q CB 2.122 31.119 28.738 0.432 0.000 1.436 67 Q HN 0.357 nan 8.270 nan 0.000 0.395 68 I N 2.016 122.590 120.570 0.007 0.000 2.336 68 I HA 0.686 4.553 4.170 -0.505 0.000 0.292 68 I C 0.354 176.416 176.117 -0.092 0.000 0.991 68 I CA -0.267 60.896 61.300 -0.227 0.000 1.227 68 I CB 1.591 39.317 38.000 -0.457 0.000 1.366 68 I HN 0.715 nan 8.210 nan 0.000 0.466 69 G N 4.845 113.588 108.800 -0.095 0.000 2.827 69 G HA2 0.457 4.114 3.960 -0.505 0.000 0.296 69 G HA3 0.457 4.114 3.960 -0.505 0.000 0.296 69 G C -1.419 173.433 174.900 -0.081 0.000 1.362 69 G CA -0.593 44.475 45.100 -0.052 0.000 0.809 69 G HN 0.504 nan 8.290 nan 0.000 0.522 70 E N 1.055 121.225 120.200 -0.050 0.000 2.301 70 E HA 0.341 4.389 4.350 -0.505 0.000 0.275 70 E C -2.118 174.430 176.600 -0.086 0.000 1.030 70 E CA -1.328 55.043 56.400 -0.048 0.000 0.852 70 E CB 1.582 31.281 29.700 -0.002 0.000 1.060 70 E HN 0.229 nan 8.360 nan 0.000 0.401 71 P HA 0.099 nan 4.420 nan 0.000 0.276 71 P C -0.607 176.680 177.300 -0.021 0.000 1.252 71 P CA -0.302 62.706 63.100 -0.153 0.000 0.802 71 P CB 0.481 32.124 31.700 -0.095 0.000 1.035 72 F N 0.753 120.696 119.950 -0.012 0.000 2.572 72 F HA 0.038 4.262 4.527 -0.506 0.000 0.370 72 F C -0.795 175.001 175.800 -0.007 0.000 1.103 72 F CA -1.666 56.329 58.000 -0.009 0.000 1.286 72 F CB -0.120 38.874 39.000 -0.010 0.000 1.105 72 F HN 0.292 nan 8.300 nan 0.000 0.583 73 P HA -0.212 nan 4.420 nan 0.000 0.216 73 P C 0.897 178.242 177.300 0.075 0.000 1.154 73 P CA 1.478 64.635 63.100 0.096 0.000 0.865 73 P CB 0.156 31.892 31.700 0.061 0.000 0.789 74 D N -1.549 118.900 120.400 0.082 0.000 2.224 74 D HA -0.051 4.287 4.640 -0.505 0.000 0.205 74 D C 0.767 177.105 176.300 0.064 0.000 0.965 74 D CA 1.335 55.371 54.000 0.060 0.000 0.852 74 D CB -0.531 40.299 40.800 0.049 0.000 0.947 74 D HN 0.278 nan 8.370 nan 0.000 0.494 75 T N -1.188 113.421 114.554 0.092 0.000 3.332 75 T HA 0.305 4.352 4.350 -0.505 0.000 0.385 75 T C -2.230 172.492 174.700 0.036 0.000 1.695 75 T CA -1.547 60.591 62.100 0.063 0.000 1.397 75 T CB 1.794 70.707 68.868 0.074 0.000 1.100 75 T HN -0.126 nan 8.240 nan 0.000 0.669 76 P HA 0.040 nan 4.420 nan 0.000 0.245 76 P C 0.849 178.144 177.300 -0.008 0.000 1.212 76 P CA 0.547 63.651 63.100 0.007 0.000 0.774 76 P CB 0.337 32.043 31.700 0.010 0.000 0.999 77 E N -1.007 119.190 120.200 -0.004 0.000 2.562 77 E HA 0.119 4.167 4.350 -0.505 0.000 0.214 77 E C 0.125 176.720 176.600 -0.009 0.000 0.979 77 E CA 0.115 56.511 56.400 -0.006 0.000 1.002 77 E CB 0.093 29.794 29.700 0.001 0.000 1.048 77 E HN 0.140 nan 8.360 nan 0.000 0.488 78 M N 1.211 120.799 119.600 -0.020 0.000 2.528 78 M HA 0.548 4.725 4.480 -0.505 0.000 0.321 78 M C 0.562 176.823 176.300 -0.065 0.000 1.153 78 M CA -0.629 54.655 55.300 -0.027 0.000 0.951 78 M CB 1.651 34.242 32.600 -0.016 0.000 1.705 78 M HN -0.002 nan 8.290 nan 0.000 0.451 79 G N 1.143 109.914 108.800 -0.050 0.000 2.580 79 G HA2 0.551 4.208 3.960 -0.505 0.000 0.278 79 G HA3 0.551 4.208 3.960 -0.505 0.000 0.278 79 G C -0.843 173.970 174.900 -0.145 0.000 1.212 79 G CA -0.434 44.628 45.100 -0.064 0.000 0.939 79 G HN 0.504 nan 8.290 nan 0.000 0.513 80 V N 0.410 120.211 119.914 -0.188 0.000 2.555 80 V HA 0.454 4.271 4.120 -0.505 0.000 0.302 80 V C -0.130 175.845 176.094 -0.197 0.000 1.038 80 V CA -0.506 61.619 62.300 -0.292 0.000 0.887 80 V CB 1.620 33.145 31.823 -0.498 0.000 0.991 80 V HN 0.528 nan 8.190 nan 0.000 0.434 81 I N 5.160 125.641 120.570 -0.149 0.000 2.433 81 I HA 0.484 4.351 4.170 -0.505 0.000 0.292 81 I C -0.959 175.087 176.117 -0.118 0.000 1.001 81 I CA -0.479 60.749 61.300 -0.120 0.000 1.119 81 I CB 1.827 39.797 38.000 -0.051 0.000 1.289 81 I HN 0.357 nan 8.210 nan 0.000 0.438 82 L N 6.155 127.266 121.223 -0.187 0.000 2.345 82 L HA 0.411 4.448 4.340 -0.505 0.000 0.274 82 L C -0.488 176.370 176.870 -0.020 0.000 0.999 82 L CA -0.275 54.484 54.840 -0.134 0.000 0.849 82 L CB 1.807 43.658 42.059 -0.347 0.000 1.220 82 L HN 0.523 nan 8.230 nan 0.000 0.422 83 T N 1.877 116.447 114.554 0.027 0.000 2.767 83 T HA 0.415 4.462 4.350 -0.505 0.000 0.284 83 T C -0.495 174.245 174.700 0.068 0.000 0.973 83 T CA -0.557 61.575 62.100 0.052 0.000 0.996 83 T CB 1.207 70.099 68.868 0.041 0.000 0.927 83 T HN 0.481 nan 8.240 nan 0.000 0.456 84 N N 1.385 120.135 118.700 0.083 0.000 2.264 84 N HA 0.542 4.980 4.740 -0.505 0.000 0.288 84 N C -1.270 174.272 175.510 0.054 0.000 1.094 84 N CA -0.665 52.427 53.050 0.071 0.000 0.817 84 N CB 1.667 40.214 38.487 0.100 0.000 1.604 84 N HN 0.594 nan 8.380 nan 0.000 0.473 85 S N 1.361 117.069 115.700 0.014 0.000 2.526 85 S HA 0.534 4.702 4.470 -0.505 0.000 0.293 85 S C -1.132 173.438 174.600 -0.049 0.000 1.092 85 S CA -0.912 57.281 58.200 -0.012 0.000 0.980 85 S CB 1.848 65.016 63.200 -0.054 0.000 1.048 85 S HN 0.467 nan 8.310 nan 0.000 0.483 86 E N 2.064 122.223 120.200 -0.068 0.000 2.063 86 E HA 0.300 4.347 4.350 -0.505 0.000 0.265 86 E C -1.216 175.274 176.600 -0.183 0.000 0.919 86 E CA -0.559 55.757 56.400 -0.139 0.000 0.756 86 E CB 1.254 30.839 29.700 -0.192 0.000 1.120 86 E HN 0.513 nan 8.360 nan 0.000 0.414 87 L N 4.413 125.512 121.223 -0.208 0.000 2.401 87 L HA 0.178 4.216 4.340 -0.505 0.000 0.283 87 L C 0.094 176.950 176.870 -0.022 0.000 1.151 87 L CA 0.171 54.863 54.840 -0.247 0.000 0.942 87 L CB -0.218 41.374 42.059 -0.779 0.000 1.283 87 L HN 0.317 nan 8.230 nan 0.000 0.442 88 L N 5.858 127.150 121.223 0.115 0.000 2.380 88 L HA 0.185 4.222 4.340 -0.505 0.000 0.273 88 L C -0.931 176.065 176.870 0.211 0.000 1.138 88 L CA -1.542 53.345 54.840 0.078 0.000 0.832 88 L CB 0.383 42.421 42.059 -0.034 0.000 1.124 88 L HN 0.364 nan 8.230 nan 0.000 0.454 89 P HA -0.241 nan 4.420 nan 0.000 0.218 89 P C 1.633 178.960 177.300 0.046 0.000 1.146 89 P CA 1.335 64.504 63.100 0.114 0.000 0.820 89 P CB 0.118 31.858 31.700 0.066 0.000 0.778 90 M N -0.418 119.202 119.600 0.035 0.000 2.080 90 M HA -0.186 3.992 4.480 -0.505 0.000 0.260 90 M C 1.846 178.131 176.300 -0.026 0.000 1.068 90 M CA 2.444 57.749 55.300 0.008 0.000 1.109 90 M CB -0.554 32.057 32.600 0.018 0.000 1.342 90 M HN -0.103 nan 8.290 nan 0.000 0.405 91 A N -0.845 121.960 122.820 -0.025 0.000 2.119 91 A HA 0.145 4.162 4.320 -0.505 0.000 0.217 91 A C 1.030 178.438 177.584 -0.293 0.000 1.153 91 A CA 0.938 52.924 52.037 -0.084 0.000 0.692 91 A CB -0.285 18.738 19.000 0.038 0.000 0.799 91 A HN 0.579 nan 8.150 nan 0.000 0.458 92 S N -2.190 113.259 115.700 -0.417 0.000 2.578 92 S HA 0.385 4.553 4.470 -0.505 0.000 0.285 92 S C -2.813 171.629 174.600 -0.264 0.000 1.126 92 S CA -0.310 57.599 58.200 -0.485 0.000 0.878 92 S CB 1.329 63.893 63.200 -1.060 0.000 1.091 92 S HN -0.073 nan 8.310 nan 0.000 0.450 93 P HA 0.025 nan 4.420 nan 0.000 0.230 93 P C 1.184 178.493 177.300 0.015 0.000 1.158 93 P CA 1.302 64.379 63.100 -0.039 0.000 0.769 93 P CB -0.452 31.231 31.700 -0.028 0.000 0.807 94 T N -5.325 109.246 114.554 0.028 0.000 3.107 94 T HA 0.116 4.163 4.350 -0.505 0.000 0.249 94 T C 0.358 175.269 174.700 0.352 0.000 1.096 94 T CA -0.276 61.916 62.100 0.153 0.000 1.012 94 T CB -0.600 68.371 68.868 0.172 0.000 0.977 94 T HN -0.254 nan 8.240 nan 0.000 0.527 95 F N 3.233 123.177 119.950 -0.010 0.000 2.413 95 F HA 0.501 4.724 4.527 -0.507 0.000 0.359 95 F C 0.583 176.366 175.800 -0.028 0.000 1.122 95 F CA -2.028 55.950 58.000 -0.037 0.000 1.160 95 F CB 0.290 39.258 39.000 -0.054 0.000 1.146 95 F HN 0.084 nan 8.300 nan 0.000 0.514 96 E N 5.095 125.366 120.200 0.119 0.000 2.366 96 E HA 0.233 4.280 4.350 -0.505 0.000 0.266 96 E C -1.988 174.628 176.600 0.028 0.000 1.051 96 E CA -1.523 54.910 56.400 0.055 0.000 0.884 96 E CB 0.400 30.113 29.700 0.022 0.000 1.006 96 E HN 0.270 nan 8.360 nan 0.000 0.417 97 P HA 0.384 nan 4.420 nan 0.000 0.279 97 P C 0.178 177.475 177.300 -0.005 0.000 1.282 97 P CA -0.154 62.952 63.100 0.009 0.000 0.788 97 P CB 0.672 32.381 31.700 0.015 0.000 1.139 98 G N -0.481 108.314 108.800 -0.008 0.000 2.566 98 G HA2 -0.011 3.646 3.960 -0.505 0.000 0.599 98 G HA3 -0.011 3.646 3.960 -0.505 0.000 0.599 98 G C -2.808 172.080 174.900 -0.020 0.000 1.292 98 G CA -0.597 44.497 45.100 -0.011 0.000 0.922 98 G HN 0.691 nan 8.290 nan 0.000 0.514 99 P HA 0.402 nan 4.420 nan 0.000 0.270 99 P C -2.518 174.757 177.300 -0.041 0.000 1.223 99 P CA -0.728 62.359 63.100 -0.021 0.000 0.785 99 P CB -0.706 30.986 31.700 -0.012 0.000 0.923 100 P HA 0.005 nan 4.420 nan 0.000 0.260 100 P C 0.094 177.349 177.300 -0.075 0.000 1.185 100 P CA 0.400 63.456 63.100 -0.074 0.000 0.763 100 P CB 0.054 31.719 31.700 -0.058 0.000 0.776 101 D N 1.897 122.234 120.400 -0.106 0.000 2.414 101 D HA 0.005 4.342 4.640 -0.505 0.000 0.259 101 D C 0.996 177.243 176.300 -0.088 0.000 1.269 101 D CA -0.344 53.600 54.000 -0.092 0.000 1.028 101 D CB 0.468 41.203 40.800 -0.108 0.000 1.093 101 D HN 0.332 nan 8.370 nan 0.000 0.545 102 E N -0.588 119.572 120.200 -0.066 0.000 2.086 102 E HA -0.312 3.736 4.350 -0.505 0.000 0.205 102 E C 2.089 178.650 176.600 -0.065 0.000 1.027 102 E CA 1.695 58.066 56.400 -0.048 0.000 0.830 102 E CB -0.046 29.634 29.700 -0.032 0.000 0.751 102 E HN 0.436 nan 8.360 nan 0.000 0.456 103 R N 0.172 120.607 120.500 -0.108 0.000 2.081 103 R HA -0.131 3.907 4.340 -0.505 0.000 0.235 103 R C 2.532 178.711 176.300 -0.202 0.000 1.131 103 R CA 1.582 57.594 56.100 -0.147 0.000 0.960 103 R CB -0.241 29.925 30.300 -0.223 0.000 0.856 103 R HN 0.019 nan 8.270 nan 0.000 0.436 104 S N -0.526 115.032 115.700 -0.236 0.000 2.355 104 S HA -0.078 4.089 4.470 -0.505 0.000 0.222 104 S C 1.911 176.436 174.600 -0.125 0.000 1.031 104 S CA 1.278 59.344 58.200 -0.224 0.000 0.993 104 S CB -0.159 62.910 63.200 -0.219 0.000 0.859 104 S HN 0.225 nan 8.310 nan 0.000 0.453 105 V N 2.069 121.934 119.914 -0.083 0.000 2.287 105 V HA -0.188 3.630 4.120 -0.505 0.000 0.248 105 V C 2.594 178.685 176.094 -0.006 0.000 1.053 105 V CA 2.408 64.687 62.300 -0.035 0.000 1.027 105 V CB -0.770 31.038 31.823 -0.025 0.000 0.646 105 V HN 0.615 nan 8.190 nan 0.000 0.447 106 E N -0.203 120.002 120.200 0.007 0.000 2.017 106 E HA -0.225 3.822 4.350 -0.505 0.000 0.193 106 E C 2.373 179.049 176.600 0.127 0.000 0.997 106 E CA 1.511 57.957 56.400 0.077 0.000 0.804 106 E CB -0.222 29.546 29.700 0.114 0.000 0.757 106 E HN 0.430 nan 8.360 nan 0.000 0.448 107 L N 1.036 122.281 121.223 0.036 0.000 2.010 107 L HA -0.252 3.785 4.340 -0.505 0.000 0.219 107 L C 2.530 179.403 176.870 0.005 0.000 1.077 107 L CA 2.402 57.185 54.840 -0.094 0.000 0.773 107 L CB -1.105 40.737 42.059 -0.362 0.000 0.892 107 L HN 0.240 nan 8.230 nan 0.000 0.436 108 S N -0.564 115.125 115.700 -0.018 0.000 2.353 108 S HA -0.218 3.950 4.470 -0.505 0.000 0.222 108 S C 1.965 176.591 174.600 0.043 0.000 1.035 108 S CA 1.556 59.760 58.200 0.007 0.000 1.025 108 S CB -0.125 63.073 63.200 -0.004 0.000 0.902 108 S HN 0.486 nan 8.310 nan 0.000 0.440 109 R N -0.028 120.502 120.500 0.051 0.000 2.096 109 R HA -0.024 4.014 4.340 -0.505 0.000 0.235 109 R C 2.212 178.560 176.300 0.079 0.000 1.127 109 R CA 1.392 57.527 56.100 0.058 0.000 0.968 109 R CB -0.466 29.863 30.300 0.048 0.000 0.861 109 R HN 0.311 nan 8.270 nan 0.000 0.440 110 V N 0.305 120.293 119.914 0.124 0.000 2.358 110 V HA -0.187 3.630 4.120 -0.505 0.000 0.246 110 V C 2.261 178.437 176.094 0.137 0.000 1.047 110 V CA 1.417 63.806 62.300 0.149 0.000 1.035 110 V CB -0.135 31.838 31.823 0.249 0.000 0.658 110 V HN 0.114 nan 8.190 nan 0.000 0.452 111 V N 0.270 120.267 119.914 0.138 0.000 2.295 111 V HA -0.297 3.520 4.120 -0.505 0.000 0.246 111 V C 2.417 178.553 176.094 0.071 0.000 1.049 111 V CA 2.399 64.760 62.300 0.102 0.000 1.024 111 V CB -0.700 31.169 31.823 0.076 0.000 0.648 111 V HN 0.666 nan 8.190 nan 0.000 0.447 112 D N -0.067 120.369 120.400 0.061 0.000 2.123 112 D HA -0.252 4.085 4.640 -0.505 0.000 0.196 112 D C 2.360 178.687 176.300 0.046 0.000 0.992 112 D CA 1.666 55.695 54.000 0.048 0.000 0.833 112 D CB 0.045 40.872 40.800 0.045 0.000 0.954 112 D HN 0.356 nan 8.370 nan 0.000 0.455 113 R N 0.026 120.557 120.500 0.052 0.000 2.073 113 R HA -0.140 3.897 4.340 -0.505 0.000 0.234 113 R C 2.723 179.049 176.300 0.043 0.000 1.134 113 R CA 1.588 57.715 56.100 0.045 0.000 0.952 113 R CB -0.756 29.572 30.300 0.045 0.000 0.850 113 R HN 0.259 nan 8.270 nan 0.000 0.433 114 C N 0.327 119.658 119.300 0.052 0.000 2.413 114 C HA -0.096 4.062 4.460 -0.505 0.000 0.276 114 C C 2.533 177.547 174.990 0.039 0.000 1.236 114 C CA 0.749 59.797 59.018 0.049 0.000 1.735 114 C CB -0.894 26.884 27.740 0.063 0.000 2.031 114 C HN 0.566 nan 8.230 nan 0.000 0.474 115 I N 0.531 121.124 120.570 0.038 0.000 2.252 115 I HA -0.107 3.760 4.170 -0.505 0.000 0.245 115 I C 2.712 178.843 176.117 0.023 0.000 1.102 115 I CA 1.583 62.900 61.300 0.028 0.000 1.385 115 I CB -0.601 37.415 38.000 0.025 0.000 1.064 115 I HN 0.315 nan 8.210 nan 0.000 0.414 116 R N 0.379 120.895 120.500 0.026 0.000 2.057 116 R HA -0.126 3.911 4.340 -0.505 0.000 0.229 116 R C 2.099 178.413 176.300 0.023 0.000 1.136 116 R CA 1.270 57.385 56.100 0.024 0.000 0.952 116 R CB -0.037 30.281 30.300 0.030 0.000 0.848 116 R HN 0.209 nan 8.270 nan 0.000 0.430 117 E N 0.408 120.623 120.200 0.025 0.000 2.208 117 E HA -0.100 3.947 4.350 -0.505 0.000 0.193 117 E C 1.845 178.457 176.600 0.020 0.000 0.988 117 E CA 1.340 57.754 56.400 0.022 0.000 0.828 117 E CB -0.045 29.669 29.700 0.023 0.000 0.763 117 E HN 0.430 nan 8.360 nan 0.000 0.478 118 S N 0.668 116.381 115.700 0.021 0.000 2.507 118 S HA -0.094 4.073 4.470 -0.505 0.000 0.235 118 S C 0.812 175.421 174.600 0.015 0.000 0.988 118 S CA 0.191 58.402 58.200 0.019 0.000 0.944 118 S CB -0.321 62.891 63.200 0.021 0.000 0.762 118 S HN 0.218 nan 8.310 nan 0.000 0.526 119 R N -0.594 119.914 120.500 0.014 0.000 3.422 119 R HA -0.208 3.829 4.340 -0.505 0.000 0.267 119 R C 0.872 177.177 176.300 0.008 0.000 1.074 119 R CA 0.883 56.990 56.100 0.011 0.000 0.718 119 R CB -2.548 27.759 30.300 0.011 0.000 1.157 119 R HN 0.656 nan 8.270 nan 0.000 0.440 120 M N 0.237 119.842 119.600 0.008 0.000 2.108 120 M HA -0.063 4.115 4.480 -0.505 0.000 0.261 120 M C 0.499 176.799 176.300 -0.001 0.000 1.066 120 M CA 1.879 57.182 55.300 0.004 0.000 1.107 120 M CB 0.310 32.914 32.600 0.006 0.000 1.356 120 M HN 0.304 nan 8.290 nan 0.000 0.406 121 I N 0.951 121.520 120.570 -0.003 0.000 2.404 121 I HA 0.144 4.011 4.170 -0.505 0.000 0.293 121 I C -0.632 175.483 176.117 -0.004 0.000 0.992 121 I CA -0.760 60.536 61.300 -0.008 0.000 1.149 121 I CB 1.371 39.362 38.000 -0.015 0.000 1.315 121 I HN -0.045 nan 8.210 nan 0.000 0.446 122 D N 6.458 126.856 120.400 -0.003 0.000 2.435 122 D HA 0.097 4.434 4.640 -0.505 0.000 0.230 122 D C 0.968 177.270 176.300 0.005 0.000 1.215 122 D CA -0.173 53.828 54.000 0.002 0.000 0.947 122 D CB 0.788 41.590 40.800 0.003 0.000 1.048 122 D HN 0.279 nan 8.370 nan 0.000 0.512 123 L N 3.008 124.232 121.223 0.003 0.000 2.129 123 L HA -0.157 3.880 4.340 -0.505 0.000 0.212 123 L C 2.127 179.003 176.870 0.009 0.000 1.087 123 L CA 1.397 56.238 54.840 0.002 0.000 0.757 123 L CB -0.649 41.405 42.059 -0.008 0.000 0.896 123 L HN 0.498 nan 8.230 nan 0.000 0.434 124 E N -0.392 119.814 120.200 0.010 0.000 2.130 124 E HA -0.241 3.806 4.350 -0.505 0.000 0.196 124 E C 1.830 178.443 176.600 0.022 0.000 0.998 124 E CA 1.105 57.513 56.400 0.012 0.000 0.806 124 E CB -0.016 29.690 29.700 0.010 0.000 0.738 124 E HN 0.511 nan 8.360 nan 0.000 0.459 125 K N 0.149 120.565 120.400 0.027 0.000 2.459 125 K HA 0.035 4.052 4.320 -0.505 0.000 0.193 125 K C 1.637 178.283 176.600 0.076 0.000 1.030 125 K CA 0.242 56.553 56.287 0.040 0.000 1.026 125 K CB 0.275 32.791 32.500 0.027 0.000 0.809 125 K HN 0.168 nan 8.250 nan 0.000 0.504 126 L N 0.464 121.738 121.223 0.085 0.000 2.592 126 L HA 0.068 4.105 4.340 -0.505 0.000 0.227 126 L C 1.025 177.981 176.870 0.144 0.000 1.127 126 L CA -0.481 54.465 54.840 0.176 0.000 0.884 126 L CB 0.136 42.288 42.059 0.155 0.000 1.065 126 L HN 0.139 nan 8.230 nan 0.000 0.457 127 C N 0.352 119.689 119.300 0.061 0.000 2.657 127 C HA 0.093 4.250 4.460 -0.505 0.000 0.420 127 C C 1.686 176.679 174.990 0.005 0.000 1.323 127 C CA 0.069 59.094 59.018 0.011 0.000 1.894 127 C CB 0.115 27.856 27.740 0.001 0.000 2.681 127 C HN 0.381 nan 8.230 nan 0.000 0.613 128 I N 3.082 123.618 120.570 -0.057 0.000 3.650 128 I HA 0.342 4.209 4.170 -0.505 0.000 0.261 128 I C -0.093 175.985 176.117 -0.064 0.000 1.154 128 I CA 0.303 61.555 61.300 -0.080 0.000 1.418 128 I CB 0.029 37.906 38.000 -0.205 0.000 1.539 128 I HN 0.440 nan 8.210 nan 0.000 0.449 129 I N 1.084 121.609 120.570 -0.075 0.000 2.466 129 I HA 0.222 4.089 4.170 -0.505 0.000 0.289 129 I C -0.193 175.897 176.117 -0.045 0.000 1.026 129 I CA -0.549 60.720 61.300 -0.052 0.000 1.078 129 I CB 1.984 39.952 38.000 -0.054 0.000 1.249 129 I HN 0.078 nan 8.210 nan 0.000 0.429 130 E N 4.324 124.506 120.200 -0.029 0.000 2.366 130 E HA 0.264 4.311 4.350 -0.505 0.000 0.266 130 E C 1.032 177.619 176.600 -0.021 0.000 1.015 130 E CA 1.080 57.467 56.400 -0.022 0.000 0.906 130 E CB 0.557 30.250 29.700 -0.012 0.000 0.979 130 E HN 0.916 nan 8.360 nan 0.000 0.443 131 G N 2.783 111.571 108.800 -0.020 0.000 2.254 131 G HA2 -0.329 3.329 3.960 -0.505 0.000 0.225 131 G HA3 -0.329 3.329 3.960 -0.505 0.000 0.225 131 G C 0.768 175.657 174.900 -0.018 0.000 1.003 131 G CA 0.647 45.739 45.100 -0.013 0.000 0.622 131 G HN 0.754 nan 8.290 nan 0.000 0.507 132 S N -1.911 113.768 115.700 -0.034 0.000 2.918 132 S HA 0.454 4.621 4.470 -0.505 0.000 0.264 132 S C 0.309 174.871 174.600 -0.064 0.000 1.078 132 S CA 0.388 58.564 58.200 -0.040 0.000 0.918 132 S CB 0.813 63.992 63.200 -0.036 0.000 0.882 132 S HN 0.301 nan 8.310 nan 0.000 0.466 133 K N 2.148 122.497 120.400 -0.086 0.000 2.507 133 K HA 0.694 4.711 4.320 -0.505 0.000 0.252 133 K C -1.029 175.475 176.600 -0.159 0.000 0.943 133 K CA -0.353 55.854 56.287 -0.133 0.000 0.808 133 K CB 2.361 34.770 32.500 -0.152 0.000 1.142 133 K HN 0.412 nan 8.250 nan 0.000 0.426 134 V N -1.231 118.573 119.914 -0.183 0.000 3.181 134 V HA 0.598 4.415 4.120 -0.505 0.000 0.308 134 V C -1.343 174.644 176.094 -0.178 0.000 1.214 134 V CA -1.298 60.902 62.300 -0.166 0.000 1.053 134 V CB 1.825 33.591 31.823 -0.096 0.000 1.069 134 V HN 0.736 nan 8.190 nan 0.000 0.441 135 W N 1.820 123.082 121.300 -0.064 0.000 2.311 135 W HA 0.692 5.049 4.660 -0.504 0.000 0.310 135 W C 0.203 176.663 176.519 -0.097 0.000 1.274 135 W CA -0.449 56.863 57.345 -0.055 0.000 1.215 135 W CB 1.263 30.699 29.460 -0.040 0.000 1.227 135 W HN 0.476 nan 8.180 nan 0.000 0.523 136 M N 5.090 124.831 119.600 0.236 0.000 2.101 136 M HA 0.228 4.405 4.480 -0.505 0.000 0.340 136 M C -0.953 175.351 176.300 0.007 0.000 1.057 136 M CA -1.067 54.228 55.300 -0.009 0.000 0.984 136 M CB 0.839 33.375 32.600 -0.107 0.000 1.560 136 M HN 0.017 nan 8.290 nan 0.000 0.435 137 L N 4.543 125.709 121.223 -0.095 0.000 2.268 137 L HA 0.373 4.410 4.340 -0.505 0.000 0.289 137 L C -0.826 175.959 176.870 -0.143 0.000 1.064 137 L CA 0.142 54.950 54.840 -0.053 0.000 0.824 137 L CB -0.304 41.726 42.059 -0.048 0.000 1.202 137 L HN 0.450 nan 8.230 nan 0.000 0.433 138 F N 4.765 124.733 119.950 0.030 0.000 2.439 138 F HA 0.217 4.441 4.527 -0.505 0.000 0.356 138 F C 0.126 175.937 175.800 0.018 0.000 1.161 138 F CA -0.485 57.532 58.000 0.029 0.000 1.151 138 F CB 0.331 39.350 39.000 0.033 0.000 1.222 138 F HN 0.150 nan 8.300 nan 0.000 0.558 139 L N 4.628 125.930 121.223 0.132 0.000 2.283 139 L HA 0.249 4.286 4.340 -0.505 0.000 0.287 139 L C -0.175 176.766 176.870 0.118 0.000 1.073 139 L CA -0.260 54.638 54.840 0.096 0.000 0.822 139 L CB 0.206 42.296 42.059 0.052 0.000 1.186 139 L HN 0.405 nan 8.230 nan 0.000 0.436 140 D N 4.105 124.571 120.400 0.110 0.000 2.425 140 D HA 0.377 4.714 4.640 -0.505 0.000 0.240 140 D C -0.724 175.640 176.300 0.106 0.000 1.080 140 D CA -0.419 53.649 54.000 0.113 0.000 0.836 140 D CB 2.262 43.125 40.800 0.105 0.000 1.125 140 D HN 0.110 nan 8.370 nan 0.000 0.525 141 L N 2.741 124.027 121.223 0.105 0.000 2.264 141 L HA 0.239 4.277 4.340 -0.505 0.000 0.289 141 L C -0.112 176.841 176.870 0.137 0.000 1.044 141 L CA -0.367 54.530 54.840 0.096 0.000 0.807 141 L CB 0.884 42.970 42.059 0.045 0.000 1.192 141 L HN 0.311 nan 8.230 nan 0.000 0.425 142 H N 3.227 122.308 119.070 0.019 0.000 2.718 142 H HA 0.516 4.769 4.556 -0.505 0.000 0.295 142 H C -0.814 174.536 175.328 0.037 0.000 1.051 142 H CA -0.496 55.567 56.048 0.025 0.000 1.260 142 H CB 0.650 30.426 29.762 0.023 0.000 1.403 142 H HN 0.379 nan 8.280 nan 0.000 0.488 143 I N 6.109 126.654 120.570 -0.041 0.000 2.322 143 I HA -0.024 3.843 4.170 -0.505 0.000 0.292 143 I C 0.693 176.832 176.117 0.038 0.000 1.060 143 I CA 0.210 61.531 61.300 0.035 0.000 1.309 143 I CB 0.595 38.638 38.000 0.072 0.000 1.415 143 I HN 0.685 nan 8.210 nan 0.000 0.492 144 I N 3.268 123.879 120.570 0.068 0.000 3.081 144 I HA 0.169 4.036 4.170 -0.505 0.000 0.274 144 I C 0.275 176.420 176.117 0.046 0.000 1.178 144 I CA 0.901 62.239 61.300 0.062 0.000 1.460 144 I CB -0.440 37.607 38.000 0.079 0.000 1.137 144 I HN 0.466 nan 8.210 nan 0.000 0.443 145 D N -0.588 119.848 120.400 0.059 0.000 2.937 145 D HA 0.216 4.553 4.640 -0.505 0.000 0.215 145 D C -1.655 174.700 176.300 0.091 0.000 1.274 145 D CA -0.324 53.697 54.000 0.036 0.000 0.869 145 D CB 2.022 42.833 40.800 0.018 0.000 1.675 145 D HN -0.086 nan 8.370 nan 0.000 0.538 146 Y N 2.440 122.672 120.300 -0.112 0.000 2.338 146 Y HA 0.498 4.743 4.550 -0.509 0.000 0.328 146 Y C -0.810 175.036 175.900 -0.090 0.000 0.965 146 Y CA -0.818 57.224 58.100 -0.098 0.000 1.208 146 Y CB 1.406 39.757 38.460 -0.183 0.000 1.132 146 Y HN 0.197 nan 8.280 nan 0.000 0.469 147 D N 3.940 124.085 120.400 -0.425 0.000 2.740 147 D HA 0.403 4.740 4.640 -0.505 0.000 0.301 147 D C -0.253 175.804 176.300 -0.405 0.000 1.408 147 D CA 0.830 54.568 54.000 -0.437 0.000 0.808 147 D CB 0.148 40.831 40.800 -0.195 0.000 1.128 147 D HN 0.972 nan 8.370 nan 0.000 0.465 148 G N 1.620 110.070 108.800 -0.584 0.000 2.885 148 G HA2 0.110 3.767 3.960 -0.505 0.000 0.685 148 G HA3 0.110 3.767 3.960 -0.505 0.000 0.685 148 G C -0.374 174.592 174.900 0.110 0.000 1.216 148 G CA -0.606 44.394 45.100 -0.166 0.000 0.790 148 G HN 0.379 nan 8.290 nan 0.000 0.631 149 N N -0.373 118.482 118.700 0.259 0.000 2.573 149 N HA -0.148 4.290 4.740 -0.505 0.000 0.275 149 N C 1.187 176.837 175.510 0.233 0.000 1.208 149 N CA 1.180 54.387 53.050 0.262 0.000 0.688 149 N CB -1.064 37.525 38.487 0.170 0.000 0.882 149 N HN 0.909 nan 8.380 nan 0.000 0.548 150 L N 0.944 122.259 121.223 0.153 0.000 2.156 150 L HA -0.047 3.991 4.340 -0.505 0.000 0.208 150 L C 1.777 178.598 176.870 -0.082 0.000 1.095 150 L CA 1.016 55.831 54.840 -0.042 0.000 0.770 150 L CB -0.342 41.544 42.059 -0.288 0.000 0.914 150 L HN 0.331 nan 8.230 nan 0.000 0.439 151 F N 0.754 120.757 119.950 0.089 0.000 2.075 151 F HA -0.229 4.013 4.527 -0.474 0.000 0.297 151 F C 2.340 178.185 175.800 0.075 0.000 1.113 151 F CA 1.351 59.392 58.000 0.069 0.000 1.218 151 F CB -0.645 38.393 39.000 0.063 0.000 0.984 151 F HN 0.097 nan 8.300 nan 0.000 0.472 152 D N 0.282 120.861 120.400 0.299 0.000 2.117 152 D HA -0.131 4.207 4.640 -0.505 0.000 0.197 152 D C 2.304 178.688 176.300 0.141 0.000 0.987 152 D CA 1.427 55.556 54.000 0.215 0.000 0.829 152 D CB -0.766 40.202 40.800 0.281 0.000 0.961 152 D HN 0.242 nan 8.370 nan 0.000 0.460 153 A N 0.982 123.882 122.820 0.133 0.000 1.902 153 A HA -0.010 4.007 4.320 -0.505 0.000 0.217 153 A C 2.296 179.922 177.584 0.069 0.000 1.181 153 A CA 2.162 54.253 52.037 0.089 0.000 0.623 153 A CB -0.739 18.316 19.000 0.092 0.000 0.818 153 A HN 0.235 nan 8.150 nan 0.000 0.443 154 A N -0.586 122.272 122.820 0.063 0.000 1.873 154 A HA 0.008 4.025 4.320 -0.505 0.000 0.215 154 A C 2.231 179.850 177.584 0.058 0.000 1.186 154 A CA 1.764 53.827 52.037 0.044 0.000 0.616 154 A CB -1.009 17.995 19.000 0.007 0.000 0.823 154 A HN 0.387 nan 8.150 nan 0.000 0.442 155 V N -0.195 119.768 119.914 0.082 0.000 2.343 155 V HA -0.225 3.592 4.120 -0.505 0.000 0.247 155 V C 2.498 178.623 176.094 0.051 0.000 1.051 155 V CA 1.938 64.283 62.300 0.074 0.000 1.036 155 V CB -0.771 31.109 31.823 0.095 0.000 0.654 155 V HN 0.564 nan 8.190 nan 0.000 0.451 156 L N 0.800 122.051 121.223 0.047 0.000 2.046 156 L HA -0.093 3.944 4.340 -0.505 0.000 0.208 156 L C 2.434 179.321 176.870 0.028 0.000 1.077 156 L CA 2.452 57.309 54.840 0.028 0.000 0.747 156 L CB -1.117 40.952 42.059 0.016 0.000 0.896 156 L HN 0.246 nan 8.230 nan 0.000 0.432 157 A N -1.926 120.915 122.820 0.035 0.000 1.898 157 A HA -0.150 3.868 4.320 -0.505 0.000 0.216 157 A C 2.213 179.814 177.584 0.027 0.000 1.181 157 A CA 2.020 54.076 52.037 0.032 0.000 0.620 157 A CB -1.063 17.960 19.000 0.040 0.000 0.819 157 A HN 0.496 nan 8.150 nan 0.000 0.442 158 T N -0.235 114.338 114.554 0.032 0.000 2.708 158 T HA -0.123 3.924 4.350 -0.505 0.000 0.266 158 T C 1.882 176.593 174.700 0.019 0.000 1.037 158 T CA 1.591 63.708 62.100 0.028 0.000 1.146 158 T CB -0.507 68.382 68.868 0.035 0.000 0.865 158 T HN 0.130 nan 8.240 nan 0.000 0.435 159 V N 1.776 121.702 119.914 0.019 0.000 2.287 159 V HA -0.196 3.621 4.120 -0.505 0.000 0.248 159 V C 2.920 179.016 176.094 0.003 0.000 1.053 159 V CA 1.758 64.065 62.300 0.011 0.000 1.027 159 V CB -1.282 30.550 31.823 0.014 0.000 0.646 159 V HN 0.550 nan 8.190 nan 0.000 0.447 160 A N 0.062 122.885 122.820 0.005 0.000 1.865 160 A HA -0.195 3.823 4.320 -0.505 0.000 0.217 160 A C 2.446 180.026 177.584 -0.007 0.000 1.191 160 A CA 2.407 54.443 52.037 -0.003 0.000 0.623 160 A CB -0.980 18.021 19.000 0.001 0.000 0.826 160 A HN 0.605 nan 8.150 nan 0.000 0.444 161 A N -0.529 122.290 122.820 -0.001 0.000 1.940 161 A HA -0.064 3.954 4.320 -0.505 0.000 0.219 161 A C 2.186 179.761 177.584 -0.015 0.000 1.176 161 A CA 1.568 53.601 52.037 -0.006 0.000 0.631 161 A CB -0.606 18.396 19.000 0.004 0.000 0.814 161 A HN 0.491 nan 8.150 nan 0.000 0.446 162 L N -0.800 120.415 121.223 -0.013 0.000 2.083 162 L HA -0.158 3.879 4.340 -0.505 0.000 0.209 162 L C 2.470 179.322 176.870 -0.031 0.000 1.083 162 L CA 0.996 55.822 54.840 -0.023 0.000 0.752 162 L CB -0.442 41.607 42.059 -0.016 0.000 0.899 162 L HN 0.379 nan 8.230 nan 0.000 0.433 163 L N -0.586 120.622 121.223 -0.025 0.000 2.141 163 L HA -0.206 3.832 4.340 -0.505 0.000 0.209 163 L C 1.996 178.846 176.870 -0.034 0.000 1.094 163 L CA 1.107 55.929 54.840 -0.029 0.000 0.763 163 L CB -0.463 41.582 42.059 -0.024 0.000 0.908 163 L HN 0.267 nan 8.230 nan 0.000 0.437 164 D N -0.655 119.725 120.400 -0.032 0.000 2.317 164 D HA -0.079 4.258 4.640 -0.505 0.000 0.211 164 D C 0.523 176.797 176.300 -0.044 0.000 0.966 164 D CA 0.316 54.295 54.000 -0.034 0.000 0.876 164 D CB 0.207 40.990 40.800 -0.028 0.000 0.927 164 D HN 0.084 nan 8.370 nan 0.000 0.519 165 T N 1.590 116.113 114.554 -0.051 0.000 2.888 165 T HA 0.225 4.272 4.350 -0.505 0.000 0.301 165 T C 0.124 174.772 174.700 -0.087 0.000 1.001 165 T CA -0.150 61.907 62.100 -0.071 0.000 1.147 165 T CB 0.791 69.609 68.868 -0.083 0.000 0.931 165 T HN -0.021 nan 8.240 nan 0.000 0.541 166 R N 2.867 123.309 120.500 -0.097 0.000 2.561 166 R HA 0.580 4.618 4.340 -0.505 0.000 0.297 166 R C -0.320 175.888 176.300 -0.153 0.000 0.969 166 R CA -0.697 55.339 56.100 -0.107 0.000 0.879 166 R CB 1.714 31.970 30.300 -0.073 0.000 1.178 166 R HN 0.774 nan 8.270 nan 0.000 0.445 167 I N -0.626 119.818 120.570 -0.210 0.000 2.646 167 I HA 0.646 4.513 4.170 -0.505 0.000 0.299 167 I C -2.475 173.517 176.117 -0.208 0.000 1.036 167 I CA -2.883 58.224 61.300 -0.321 0.000 1.074 167 I CB 2.641 40.240 38.000 -0.668 0.000 1.258 167 I HN 0.246 nan 8.210 nan 0.000 0.430 168 P HA 0.097 nan 4.420 nan 0.000 0.269 168 P C -0.378 176.996 177.300 0.123 0.000 1.209 168 P CA -0.061 63.061 63.100 0.037 0.000 0.776 168 P CB 0.734 32.514 31.700 0.133 0.000 0.876 169 A N 2.555 125.442 122.820 0.112 0.000 2.488 169 A HA 0.446 4.463 4.320 -0.505 0.000 0.249 169 A C 0.541 178.250 177.584 0.209 0.000 1.083 169 A CA -0.102 52.020 52.037 0.142 0.000 0.768 169 A CB -0.468 18.580 19.000 0.080 0.000 1.017 169 A HN 0.580 nan 8.150 nan 0.000 0.496 170 A N 3.570 126.550 122.820 0.266 0.000 2.273 170 A HA 0.590 4.608 4.320 -0.505 0.000 0.320 170 A C -0.133 177.496 177.584 0.076 0.000 1.358 170 A CA -0.465 51.672 52.037 0.167 0.000 0.910 170 A CB 0.078 19.152 19.000 0.124 0.000 1.159 170 A HN 0.834 nan 8.150 nan 0.000 0.526 171 E N 0.689 120.915 120.200 0.043 0.000 2.283 171 E HA 0.531 4.578 4.350 -0.505 0.000 0.271 171 E C -0.688 175.910 176.600 -0.004 0.000 1.031 171 E CA -0.241 56.172 56.400 0.021 0.000 0.868 171 E CB 1.778 31.491 29.700 0.021 0.000 1.094 171 E HN 0.360 nan 8.360 nan 0.000 0.401 172 V N 2.758 122.668 119.914 -0.007 0.000 2.357 172 V HA 0.300 4.118 4.120 -0.505 0.000 0.284 172 V C -0.447 175.640 176.094 -0.011 0.000 1.018 172 V CA -0.695 61.595 62.300 -0.017 0.000 0.841 172 V CB 0.869 32.680 31.823 -0.020 0.000 0.991 172 V HN 0.651 nan 8.190 nan 0.000 0.437 173 E N 2.228 122.419 120.200 -0.013 0.000 2.212 173 E HA 0.510 4.557 4.350 -0.505 0.000 0.268 173 E C -0.988 175.605 176.600 -0.013 0.000 0.902 173 E CA -1.122 55.272 56.400 -0.010 0.000 0.779 173 E CB 1.218 30.914 29.700 -0.007 0.000 1.172 173 E HN 0.732 nan 8.360 nan 0.000 0.409 174 D N 2.244 122.638 120.400 -0.010 0.000 8.089 174 D HA -0.067 4.270 4.640 -0.505 0.000 0.148 174 D C 0.835 177.127 176.300 -0.014 0.000 1.326 174 D CA 1.757 55.751 54.000 -0.010 0.000 0.871 174 D CB -0.948 39.847 40.800 -0.008 0.000 1.699 174 D HN 1.050 nan 8.370 nan 0.000 0.977 175 G N 2.076 110.866 108.800 -0.017 0.000 2.545 175 G HA2 -0.146 3.511 3.960 -0.505 0.000 0.240 175 G HA3 -0.146 3.511 3.960 -0.505 0.000 0.240 175 G C -0.325 174.558 174.900 -0.028 0.000 1.172 175 G CA -0.097 44.991 45.100 -0.021 0.000 0.949 175 G HN 0.794 nan 8.290 nan 0.000 0.574 176 E N 0.510 120.692 120.200 -0.031 0.000 2.410 176 E HA 0.427 4.474 4.350 -0.505 0.000 0.255 176 E C 0.977 177.548 176.600 -0.050 0.000 1.194 176 E CA -0.204 56.171 56.400 -0.043 0.000 0.955 176 E CB 0.344 30.020 29.700 -0.041 0.000 0.988 176 E HN 1.633 nan 8.360 nan 0.000 0.461 177 V N -0.717 119.154 119.914 -0.072 0.000 2.572 177 V HA 0.251 4.068 4.120 -0.505 0.000 0.291 177 V C 0.094 176.151 176.094 -0.063 0.000 1.039 177 V CA -0.876 61.371 62.300 -0.088 0.000 1.055 177 V CB 0.955 32.684 31.823 -0.157 0.000 0.969 177 V HN 0.452 nan 8.190 nan 0.000 0.482 178 V N 7.000 126.889 119.914 -0.042 0.000 2.378 178 V HA 0.524 4.341 4.120 -0.505 0.000 0.288 178 V C -0.072 176.026 176.094 0.007 0.000 1.016 178 V CA -0.591 61.700 62.300 -0.016 0.000 0.840 178 V CB 1.193 33.013 31.823 -0.005 0.000 0.994 178 V HN 0.895 nan 8.190 nan 0.000 0.431 179 I N 6.667 127.250 120.570 0.022 0.000 2.371 179 I HA 0.314 4.181 4.170 -0.505 0.000 0.290 179 I C 0.211 176.369 176.117 0.068 0.000 1.028 179 I CA -0.034 61.311 61.300 0.075 0.000 1.345 179 I CB 0.990 39.050 38.000 0.101 0.000 1.407 179 I HN 0.578 nan 8.210 nan 0.000 0.501 180 N N 5.615 124.362 118.700 0.079 0.000 2.457 180 N HA 0.161 4.598 4.740 -0.505 0.000 0.250 180 N C 0.528 176.074 175.510 0.060 0.000 0.982 180 N CA -0.381 52.703 53.050 0.057 0.000 0.941 180 N CB 0.978 39.493 38.487 0.047 0.000 1.120 180 N HN 0.368 nan 8.380 nan 0.000 0.505 181 R N 2.297 122.825 120.500 0.047 0.000 2.313 181 R HA 0.150 4.188 4.340 -0.505 0.000 0.199 181 R C 0.531 176.846 176.300 0.024 0.000 0.958 181 R CA 0.969 57.093 56.100 0.039 0.000 1.047 181 R CB 0.174 30.494 30.300 0.034 0.000 0.955 181 R HN 0.630 nan 8.270 nan 0.000 0.481 182 E N -0.942 119.271 120.200 0.022 0.000 2.489 182 E HA 0.035 4.082 4.350 -0.505 0.000 0.204 182 E C -0.108 176.498 176.600 0.010 0.000 1.006 182 E CA 0.051 56.459 56.400 0.013 0.000 0.936 182 E CB 0.574 30.281 29.700 0.012 0.000 1.002 182 E HN -0.010 nan 8.360 nan 0.000 0.488 183 K N 1.848 122.257 120.400 0.016 0.000 2.655 183 K HA 0.181 4.198 4.320 -0.505 0.000 0.213 183 K C -0.428 176.174 176.600 0.003 0.000 1.126 183 K CA -0.347 55.946 56.287 0.011 0.000 1.076 183 K CB 0.240 32.751 32.500 0.018 0.000 1.644 183 K HN -0.126 nan 8.250 nan 0.000 0.523 184 M N 3.061 122.656 119.600 -0.009 0.000 2.427 184 M HA 0.036 4.213 4.480 -0.505 0.000 0.345 184 M C -0.130 176.147 176.300 -0.038 0.000 1.653 184 M CA 0.997 56.279 55.300 -0.030 0.000 1.138 184 M CB 0.158 32.738 32.600 -0.033 0.000 1.995 184 M HN 0.368 nan 8.290 nan 0.000 0.459 185 Q N 5.114 124.881 119.800 -0.056 0.000 2.266 185 Q HA 0.569 4.607 4.340 -0.505 0.000 0.261 185 Q C -2.206 173.744 176.000 -0.084 0.000 0.985 185 Q CA -1.937 53.832 55.803 -0.056 0.000 0.873 185 Q CB 1.546 30.259 28.738 -0.043 0.000 1.306 185 Q HN 0.406 nan 8.270 nan 0.000 0.447 186 P HA 0.051 nan 4.420 nan 0.000 0.272 186 P C -0.408 176.837 177.300 -0.091 0.000 1.240 186 P CA -0.188 62.867 63.100 -0.075 0.000 0.791 186 P CB 0.736 32.405 31.700 -0.052 0.000 0.978 187 L N 1.954 123.118 121.223 -0.098 0.000 2.461 187 L HA 0.149 4.186 4.340 -0.505 0.000 0.272 187 L C -1.721 175.114 176.870 -0.059 0.000 1.197 187 L CA -1.530 53.252 54.840 -0.096 0.000 0.836 187 L CB -0.508 41.498 42.059 -0.088 0.000 1.105 187 L HN 0.251 nan 8.230 nan 0.000 0.477 188 P HA 0.162 nan 4.420 nan 0.000 0.283 188 P C -0.837 176.450 177.300 -0.021 0.000 1.412 188 P CA -0.233 62.852 63.100 -0.026 0.000 0.912 188 P CB 0.723 32.414 31.700 -0.014 0.000 1.132 189 V N 4.678 124.580 119.914 -0.020 0.000 2.304 189 V HA 0.117 3.934 4.120 -0.505 0.000 0.269 189 V C 1.329 177.418 176.094 -0.009 0.000 1.036 189 V CA -0.316 61.974 62.300 -0.015 0.000 0.840 189 V CB 0.556 32.369 31.823 -0.018 0.000 1.036 189 V HN 0.393 nan 8.190 nan 0.000 0.466 190 N N 4.320 123.017 118.700 -0.005 0.000 2.166 190 N HA -0.062 4.375 4.740 -0.505 0.000 0.186 190 N C 0.831 176.341 175.510 -0.000 0.000 1.019 190 N CA 1.004 54.053 53.050 -0.002 0.000 0.856 190 N CB 0.149 38.636 38.487 0.001 0.000 0.993 190 N HN 0.848 nan 8.380 nan 0.000 0.426 191 R N -1.647 118.853 120.500 0.000 0.000 2.789 191 R HA 0.399 4.436 4.340 -0.505 0.000 0.279 191 R C -1.555 174.747 176.300 0.004 0.000 1.010 191 R CA -0.817 55.285 56.100 0.003 0.000 0.855 191 R CB 1.267 31.570 30.300 0.006 0.000 1.312 191 R HN -0.285 nan 8.270 nan 0.000 0.479 192 K N -0.213 120.191 120.400 0.006 0.000 2.375 192 K HA 0.807 4.824 4.320 -0.505 0.000 0.249 192 K C -1.464 175.145 176.600 0.015 0.000 0.942 192 K CA -0.808 55.485 56.287 0.009 0.000 0.806 192 K CB 2.508 35.011 32.500 0.006 0.000 1.227 192 K HN 0.692 nan 8.250 nan 0.000 0.430 193 A N 2.734 125.565 122.820 0.019 0.000 2.515 193 A HA 0.793 4.810 4.320 -0.505 0.000 0.298 193 A C -1.407 176.195 177.584 0.030 0.000 1.059 193 A CA -0.679 51.374 52.037 0.026 0.000 0.698 193 A CB 1.042 20.059 19.000 0.029 0.000 1.289 193 A HN 0.603 nan 8.150 nan 0.000 0.404 194 L N 0.721 121.966 121.223 0.036 0.000 2.301 194 L HA 0.746 4.783 4.340 -0.505 0.000 0.249 194 L C -0.525 176.383 176.870 0.063 0.000 1.069 194 L CA -0.732 54.132 54.840 0.041 0.000 0.865 194 L CB 2.413 44.483 42.059 0.018 0.000 1.467 194 L HN 0.844 nan 8.230 nan 0.000 0.419 195 M N 0.388 120.035 119.600 0.079 0.000 2.393 195 M HA 0.538 4.716 4.480 -0.505 0.000 0.299 195 M C -1.948 174.440 176.300 0.146 0.000 1.103 195 M CA -0.193 55.172 55.300 0.109 0.000 0.910 195 M CB 1.924 34.595 32.600 0.118 0.000 1.659 195 M HN 0.589 nan 8.290 nan 0.000 0.445 196 C N 2.362 121.747 119.300 0.142 0.000 2.345 196 C HA 0.738 4.895 4.460 -0.505 0.000 0.323 196 C C -0.146 174.798 174.990 -0.076 0.000 1.276 196 C CA -0.414 58.640 59.018 0.061 0.000 1.543 196 C CB 1.443 29.201 27.740 0.029 0.000 2.211 196 C HN 0.836 nan 8.230 nan 0.000 0.493 197 T N 3.571 118.000 114.554 -0.208 0.000 2.797 197 T HA 0.628 4.675 4.350 -0.505 0.000 0.279 197 T C -0.734 173.723 174.700 -0.405 0.000 0.991 197 T CA -0.003 61.999 62.100 -0.163 0.000 0.979 197 T CB 0.489 69.351 68.868 -0.010 0.000 0.943 197 T HN 0.394 nan 8.240 nan 0.000 0.444 198 F N 1.240 121.167 119.950 -0.040 0.000 2.538 198 F HA 0.724 5.227 4.527 -0.040 0.000 0.325 198 F C 0.348 176.135 175.800 -0.021 0.000 1.066 198 F CA -1.151 56.828 58.000 -0.035 0.000 0.946 198 F CB 1.557 40.540 39.000 -0.029 0.000 1.199 198 F HN 0.584 nan 8.300 nan 0.000 0.473 199 A N 2.228 125.146 122.820 0.164 0.000 2.330 199 A HA 0.625 4.642 4.320 -0.505 0.000 0.313 199 A C -0.962 176.676 177.584 0.091 0.000 1.124 199 A CA -0.925 51.172 52.037 0.100 0.000 0.774 199 A CB 1.170 20.207 19.000 0.061 0.000 1.198 199 A HN 0.659 nan 8.150 nan 0.000 0.465 200 K N 2.891 123.331 120.400 0.067 0.000 2.310 200 K HA 0.531 4.549 4.320 -0.505 0.000 0.290 200 K C -1.202 175.418 176.600 0.034 0.000 1.077 200 K CA 0.400 56.714 56.287 0.045 0.000 0.922 200 K CB -0.334 32.183 32.500 0.029 0.000 1.057 200 K HN 0.549 nan 8.250 nan 0.000 0.479 201 I N 4.549 125.136 120.570 0.028 0.000 2.498 201 I HA 0.422 4.290 4.170 -0.505 0.000 0.290 201 I C 0.959 177.082 176.117 0.011 0.000 1.032 201 I CA -0.451 60.859 61.300 0.018 0.000 1.073 201 I CB 1.869 39.877 38.000 0.013 0.000 1.251 201 I HN 0.884 nan 8.210 nan 0.000 0.426 202 G N 5.216 114.021 108.800 0.008 0.000 2.651 202 G HA2 -0.380 3.277 3.960 -0.505 0.000 0.315 202 G HA3 -0.380 3.277 3.960 -0.505 0.000 0.315 202 G C 0.366 175.268 174.900 0.004 0.000 1.258 202 G CA 0.985 46.088 45.100 0.004 0.000 1.002 202 G HN 0.780 nan 8.290 nan 0.000 0.551 203 N N 1.733 120.434 118.700 0.002 0.000 2.235 203 N HA 0.266 4.704 4.740 -0.505 0.000 0.209 203 N C -0.384 175.129 175.510 0.005 0.000 1.122 203 N CA 0.061 53.113 53.050 0.002 0.000 0.845 203 N CB 0.467 38.954 38.487 -0.001 0.000 1.004 203 N HN 0.379 nan 8.380 nan 0.000 0.499 204 E N 1.121 121.327 120.200 0.010 0.000 2.227 204 E HA 0.339 4.386 4.350 -0.505 0.000 0.268 204 E C -0.316 176.308 176.600 0.040 0.000 0.907 204 E CA -0.775 55.636 56.400 0.019 0.000 0.786 204 E CB 2.369 32.069 29.700 0.001 0.000 1.191 204 E HN 0.158 nan 8.360 nan 0.000 0.411 205 I N -1.470 119.144 120.570 0.073 0.000 2.385 205 I HA 0.529 4.397 4.170 -0.505 0.000 0.294 205 I C -0.335 175.910 176.117 0.212 0.000 0.988 205 I CA -0.995 60.382 61.300 0.128 0.000 1.265 205 I CB 1.352 39.400 38.000 0.079 0.000 1.388 205 I HN -0.028 nan 8.210 nan 0.000 0.480 206 V N 6.723 126.759 119.914 0.204 0.000 2.487 206 V HA 0.363 4.181 4.120 -0.505 0.000 0.298 206 V C -0.239 175.921 176.094 0.111 0.000 1.028 206 V CA -0.714 61.663 62.300 0.128 0.000 0.860 206 V CB 1.833 33.673 31.823 0.028 0.000 0.991 206 V HN 0.679 nan 8.190 nan 0.000 0.427 207 L N 5.140 126.371 121.223 0.012 0.000 2.349 207 L HA 0.561 4.599 4.340 -0.505 0.000 0.275 207 L C 0.165 176.737 176.870 -0.496 0.000 1.115 207 L CA 0.499 55.079 54.840 -0.432 0.000 0.820 207 L CB 0.454 42.211 42.059 -0.505 0.000 1.135 207 L HN 0.879 nan 8.230 nan 0.000 0.445 208 D N 3.460 123.513 120.400 -0.578 0.000 3.357 208 D HA -0.126 4.211 4.640 -0.505 0.000 0.238 208 D C -2.525 173.669 176.300 -0.176 0.000 1.126 208 D CA 0.303 54.066 54.000 -0.394 0.000 0.984 208 D CB -0.255 40.168 40.800 -0.629 0.000 0.925 208 D HN 0.424 nan 8.370 nan 0.000 0.414 209 P HA 0.220 nan 4.420 nan 0.000 0.279 209 P C -0.033 177.253 177.300 -0.023 0.000 1.239 209 P CA -0.541 62.538 63.100 -0.035 0.000 0.789 209 P CB 1.304 33.010 31.700 0.010 0.000 0.933 210 S N 2.278 117.954 115.700 -0.039 0.000 2.655 210 S HA 0.126 4.294 4.470 -0.505 0.000 0.265 210 S C 1.348 175.900 174.600 -0.079 0.000 1.240 210 S CA -0.601 57.562 58.200 -0.061 0.000 0.986 210 S CB -0.003 63.161 63.200 -0.060 0.000 0.985 210 S HN 0.337 nan 8.310 nan 0.000 0.562 211 L N 0.806 121.941 121.223 -0.148 0.000 2.042 211 L HA -0.065 3.972 4.340 -0.505 0.000 0.210 211 L C 2.350 179.170 176.870 -0.083 0.000 1.076 211 L CA 2.015 56.743 54.840 -0.187 0.000 0.749 211 L CB -1.062 40.833 42.059 -0.274 0.000 0.893 211 L HN 0.795 nan 8.230 nan 0.000 0.432 212 E N -0.174 119.986 120.200 -0.067 0.000 2.118 212 E HA -0.226 3.821 4.350 -0.505 0.000 0.195 212 E C 2.148 178.738 176.600 -0.018 0.000 0.992 212 E CA 1.635 58.012 56.400 -0.038 0.000 0.804 212 E CB -0.135 29.543 29.700 -0.037 0.000 0.741 212 E HN 0.608 nan 8.360 nan 0.000 0.458 213 E N 0.195 120.385 120.200 -0.017 0.000 2.112 213 E HA -0.084 3.963 4.350 -0.505 0.000 0.190 213 E C 1.873 178.487 176.600 0.022 0.000 0.979 213 E CA 0.564 56.964 56.400 -0.001 0.000 0.814 213 E CB 0.034 29.730 29.700 -0.007 0.000 0.762 213 E HN 0.287 nan 8.360 nan 0.000 0.460 214 E N 0.870 121.090 120.200 0.033 0.000 2.153 214 E HA -0.199 3.848 4.350 -0.505 0.000 0.194 214 E C 1.300 177.947 176.600 0.078 0.000 0.988 214 E CA 0.970 57.418 56.400 0.079 0.000 0.811 214 E CB -0.036 29.743 29.700 0.133 0.000 0.746 214 E HN 0.194 nan 8.360 nan 0.000 0.466 215 D N 0.263 120.694 120.400 0.052 0.000 2.218 215 D HA -0.125 4.213 4.640 -0.505 0.000 0.204 215 D C 1.768 178.092 176.300 0.040 0.000 0.976 215 D CA 0.923 54.952 54.000 0.048 0.000 0.853 215 D CB 0.118 40.934 40.800 0.027 0.000 0.939 215 D HN 0.388 nan 8.370 nan 0.000 0.481 216 I N -2.787 117.803 120.570 0.033 0.000 4.327 216 I HA 0.203 4.070 4.170 -0.505 0.000 0.331 216 I C -0.170 175.964 176.117 0.028 0.000 1.348 216 I CA -0.641 60.674 61.300 0.026 0.000 1.152 216 I CB -0.019 37.991 38.000 0.016 0.000 1.151 216 I HN -0.266 nan 8.210 nan 0.000 0.410 217 L N -0.139 121.105 121.223 0.036 0.000 2.499 217 L HA 0.355 4.392 4.340 -0.505 0.000 0.281 217 L C 1.167 178.058 176.870 0.035 0.000 1.234 217 L CA 0.629 55.492 54.840 0.037 0.000 0.839 217 L CB -0.645 41.444 42.059 0.050 0.000 1.104 217 L HN 0.065 nan 8.230 nan 0.000 0.500 218 T N 0.951 115.523 114.554 0.029 0.000 2.809 218 T HA 0.419 4.466 4.350 -0.505 0.000 0.260 218 T C 0.682 175.398 174.700 0.027 0.000 1.039 218 T CA 1.270 63.385 62.100 0.025 0.000 1.141 218 T CB -0.054 68.825 68.868 0.018 0.000 0.869 218 T HN 0.977 nan 8.240 nan 0.000 0.437 219 A N 0.837 123.676 122.820 0.030 0.000 2.599 219 A HA 0.743 4.761 4.320 -0.505 0.000 0.290 219 A C -1.299 176.307 177.584 0.037 0.000 1.101 219 A CA -1.167 50.888 52.037 0.029 0.000 0.674 219 A CB 1.260 20.270 19.000 0.017 0.000 1.277 219 A HN 0.395 nan 8.150 nan 0.000 0.419 220 R N -0.032 120.485 120.500 0.029 0.000 2.808 220 R HA 0.889 4.926 4.340 -0.505 0.000 0.272 220 R C -1.601 174.702 176.300 0.004 0.000 0.995 220 R CA -0.670 55.450 56.100 0.034 0.000 0.917 220 R CB 1.786 32.106 30.300 0.032 0.000 1.217 220 R HN 0.918 nan 8.270 nan 0.000 0.471 221 I N 1.096 121.689 120.570 0.038 0.000 2.571 221 I HA 0.334 4.201 4.170 -0.505 0.000 0.289 221 I C -1.399 174.752 176.117 0.057 0.000 1.115 221 I CA -0.472 60.837 61.300 0.016 0.000 1.045 221 I CB 2.598 40.608 38.000 0.015 0.000 1.238 221 I HN 0.775 nan 8.210 nan 0.000 0.424 222 S N 7.764 123.420 115.700 -0.073 0.000 2.451 222 S HA 0.667 4.834 4.470 -0.505 0.000 0.301 222 S C -0.519 174.093 174.600 0.020 0.000 1.116 222 S CA -0.459 57.703 58.200 -0.064 0.000 1.093 222 S CB 1.243 64.266 63.200 -0.294 0.000 1.017 222 S HN 0.421 nan 8.310 nan 0.000 0.482 223 I N 2.225 122.858 120.570 0.105 0.000 2.439 223 I HA 0.416 4.283 4.170 -0.505 0.000 0.285 223 I C 0.502 176.677 176.117 0.097 0.000 1.021 223 I CA -0.624 60.737 61.300 0.101 0.000 1.091 223 I CB 1.833 39.916 38.000 0.138 0.000 1.242 223 I HN 0.714 nan 8.210 nan 0.000 0.439 224 G N 6.126 114.966 108.800 0.067 0.000 2.327 224 G HA2 0.562 4.219 3.960 -0.505 0.000 0.302 224 G HA3 0.562 4.219 3.960 -0.505 0.000 0.302 224 G C -0.535 174.399 174.900 0.056 0.000 1.113 224 G CA -0.225 44.914 45.100 0.065 0.000 0.921 224 G HN 0.332 nan 8.290 nan 0.000 0.425 225 V N 2.090 122.040 119.914 0.060 0.000 2.667 225 V HA 0.653 4.471 4.120 -0.505 0.000 0.308 225 V C 0.796 176.914 176.094 0.039 0.000 1.048 225 V CA -0.695 61.634 62.300 0.049 0.000 0.928 225 V CB 1.736 33.593 31.823 0.057 0.000 1.004 225 V HN 0.977 nan 8.190 nan 0.000 0.444 226 T N -0.460 114.112 114.554 0.031 0.000 2.849 226 T HA 0.360 4.407 4.350 -0.505 0.000 0.276 226 T C 0.920 175.634 174.700 0.023 0.000 0.971 226 T CA -0.402 61.713 62.100 0.025 0.000 0.949 226 T CB 1.176 70.056 68.868 0.020 0.000 1.093 226 T HN 0.657 nan 8.240 nan 0.000 0.545 227 E N 0.829 121.040 120.200 0.018 0.000 2.097 227 E HA -0.161 3.886 4.350 -0.505 0.000 0.196 227 E C 1.604 178.214 176.600 0.016 0.000 1.000 227 E CA 1.485 57.895 56.400 0.016 0.000 0.804 227 E CB 0.009 29.716 29.700 0.012 0.000 0.740 227 E HN 0.785 nan 8.360 nan 0.000 0.454 228 E N -0.140 120.069 120.200 0.014 0.000 2.368 228 E HA 0.083 4.130 4.350 -0.505 0.000 0.188 228 E C 0.816 177.424 176.600 0.014 0.000 1.061 228 E CA 0.520 56.927 56.400 0.013 0.000 0.933 228 E CB 0.336 30.043 29.700 0.010 0.000 1.091 228 E HN 0.279 nan 8.360 nan 0.000 0.458 229 G N 1.716 110.527 108.800 0.017 0.000 2.160 229 G HA2 -0.315 3.342 3.960 -0.505 0.000 0.251 229 G HA3 -0.315 3.342 3.960 -0.505 0.000 0.251 229 G C 0.213 175.123 174.900 0.017 0.000 1.008 229 G CA 0.617 45.728 45.100 0.019 0.000 0.724 229 G HN 0.630 nan 8.290 nan 0.000 0.514 230 S N -0.883 114.827 115.700 0.017 0.000 2.593 230 S HA 0.787 4.954 4.470 -0.505 0.000 0.297 230 S C 0.136 174.747 174.600 0.018 0.000 1.112 230 S CA -1.061 57.147 58.200 0.014 0.000 1.043 230 S CB 2.170 65.377 63.200 0.012 0.000 1.054 230 S HN 0.520 nan 8.310 nan 0.000 0.516 231 I N 2.270 122.849 120.570 0.016 0.000 2.352 231 I HA 0.174 4.041 4.170 -0.505 0.000 0.290 231 I C 1.077 177.205 176.117 0.018 0.000 1.036 231 I CA -0.727 60.584 61.300 0.019 0.000 1.336 231 I CB 0.820 38.827 38.000 0.013 0.000 1.407 231 I HN 1.028 nan 8.210 nan 0.000 0.497 232 C N 3.534 122.848 119.300 0.024 0.000 3.188 232 C HA 0.764 4.921 4.460 -0.505 0.000 0.315 232 C C 0.759 175.764 174.990 0.024 0.000 1.285 232 C CA -0.152 58.880 59.018 0.023 0.000 1.729 232 C CB -0.754 27.001 27.740 0.025 0.000 2.257 232 C HN 0.756 nan 8.230 nan 0.000 0.645 233 A N 0.849 123.685 122.820 0.027 0.000 2.517 233 A HA 0.788 4.805 4.320 -0.505 0.000 0.297 233 A C -1.149 176.447 177.584 0.018 0.000 1.050 233 A CA -0.154 51.898 52.037 0.025 0.000 0.694 233 A CB 1.175 20.196 19.000 0.035 0.000 1.277 233 A HN 0.521 nan 8.150 nan 0.000 0.400 234 M N 1.589 121.192 119.600 0.005 0.000 2.378 234 M HA 0.648 4.825 4.480 -0.505 0.000 0.289 234 M C -1.803 174.480 176.300 -0.029 0.000 1.136 234 M CA -0.370 54.925 55.300 -0.009 0.000 0.917 234 M CB 2.271 34.866 32.600 -0.008 0.000 1.669 234 M HN 0.794 nan 8.290 nan 0.000 0.461 235 Q N 3.743 123.506 119.800 -0.062 0.000 2.374 235 Q HA 0.326 4.364 4.340 -0.505 0.000 0.250 235 Q C -1.697 174.238 176.000 -0.108 0.000 0.918 235 Q CA -0.564 55.185 55.803 -0.090 0.000 0.778 235 Q CB 1.558 30.213 28.738 -0.138 0.000 1.328 235 Q HN 0.566 nan 8.270 nan 0.000 0.445 236 K N 2.186 122.547 120.400 -0.064 0.000 2.322 236 K HA 0.640 4.657 4.320 -0.505 0.000 0.283 236 K C -0.520 176.050 176.600 -0.051 0.000 1.042 236 K CA 0.317 56.573 56.287 -0.052 0.000 0.958 236 K CB 0.652 33.134 32.500 -0.029 0.000 0.984 236 K HN 0.794 nan 8.250 nan 0.000 0.473 237 G N 0.852 109.625 108.800 -0.045 0.000 2.730 237 G HA2 0.705 4.362 3.960 -0.505 0.000 0.289 237 G HA3 0.705 4.362 3.960 -0.505 0.000 0.289 237 G C -0.419 174.489 174.900 0.014 0.000 1.341 237 G CA -0.255 44.838 45.100 -0.012 0.000 0.932 237 G HN 0.888 nan 8.290 nan 0.000 0.481 238 G N -1.082 107.738 108.800 0.034 0.000 2.712 238 G HA2 -0.113 3.545 3.960 -0.505 0.000 0.683 238 G HA3 -0.113 3.545 3.960 -0.505 0.000 0.683 238 G C 0.233 175.150 174.900 0.028 0.000 1.320 238 G CA 0.231 45.354 45.100 0.038 0.000 0.847 238 G HN 0.671 nan 8.290 nan 0.000 0.553 239 E N -0.300 119.917 120.200 0.028 0.000 2.452 239 E HA 0.265 4.312 4.350 -0.505 0.000 0.197 239 E C 1.499 178.109 176.600 0.016 0.000 1.022 239 E CA 0.454 56.867 56.400 0.021 0.000 0.890 239 E CB 0.525 30.239 29.700 0.023 0.000 0.918 239 E HN 0.781 nan 8.360 nan 0.000 0.496 240 G N 2.050 110.860 108.800 0.016 0.000 2.491 240 G HA2 0.432 4.089 3.960 -0.505 0.000 0.327 240 G HA3 0.432 4.089 3.960 -0.505 0.000 0.327 240 G C -2.697 172.208 174.900 0.008 0.000 1.189 240 G CA -1.165 43.942 45.100 0.012 0.000 0.956 240 G HN -0.140 nan 8.290 nan 0.000 0.491 241 P HA 0.562 nan 4.420 nan 0.000 0.280 241 P C -1.060 176.238 177.300 -0.002 0.000 1.272 241 P CA -0.739 62.361 63.100 -0.000 0.000 0.819 241 P CB 1.500 33.199 31.700 -0.001 0.000 1.122 242 L N 0.305 121.524 121.223 -0.008 0.000 2.333 242 L HA 0.574 4.612 4.340 -0.505 0.000 0.269 242 L C 0.745 177.604 176.870 -0.017 0.000 1.010 242 L CA -0.262 54.570 54.840 -0.014 0.000 0.818 242 L CB 1.400 43.446 42.059 -0.021 0.000 1.306 242 L HN 0.510 nan 8.230 nan 0.000 0.430 243 T N -1.932 112.609 114.554 -0.022 0.000 2.927 243 T HA 0.379 4.427 4.350 -0.505 0.000 0.281 243 T C 1.147 175.829 174.700 -0.031 0.000 0.998 243 T CA -0.544 61.542 62.100 -0.022 0.000 1.019 243 T CB 1.092 69.948 68.868 -0.020 0.000 1.061 243 T HN 0.596 nan 8.240 nan 0.000 0.518 244 R N 0.247 120.730 120.500 -0.028 0.000 2.103 244 R HA -0.162 3.875 4.340 -0.505 0.000 0.242 244 R C 1.346 177.621 176.300 -0.043 0.000 1.142 244 R CA 2.175 58.256 56.100 -0.033 0.000 0.960 244 R CB -0.552 29.732 30.300 -0.026 0.000 0.858 244 R HN 0.725 nan 8.270 nan 0.000 0.439 245 D N 0.475 120.851 120.400 -0.039 0.000 2.117 245 D HA -0.147 4.190 4.640 -0.505 0.000 0.197 245 D C 1.485 177.746 176.300 -0.065 0.000 0.987 245 D CA 1.272 55.245 54.000 -0.045 0.000 0.829 245 D CB -0.422 40.358 40.800 -0.033 0.000 0.961 245 D HN 0.258 nan 8.370 nan 0.000 0.460 246 D N 0.053 120.416 120.400 -0.061 0.000 2.104 246 D HA -0.116 4.222 4.640 -0.505 0.000 0.194 246 D C 2.283 178.506 176.300 -0.129 0.000 0.994 246 D CA 0.560 54.511 54.000 -0.083 0.000 0.830 246 D CB -0.362 40.405 40.800 -0.056 0.000 0.959 246 D HN 0.087 nan 8.370 nan 0.000 0.452 247 V N 0.978 120.830 119.914 -0.104 0.000 2.295 247 V HA -0.195 3.623 4.120 -0.505 0.000 0.246 247 V C 2.626 178.637 176.094 -0.139 0.000 1.049 247 V CA 1.146 63.376 62.300 -0.116 0.000 1.024 247 V CB -0.435 31.344 31.823 -0.074 0.000 0.648 247 V HN 0.198 nan 8.190 nan 0.000 0.447 248 L N -0.336 120.821 121.223 -0.110 0.000 2.156 248 L HA -0.153 3.884 4.340 -0.505 0.000 0.208 248 L C 2.535 179.323 176.870 -0.138 0.000 1.095 248 L CA 1.556 56.334 54.840 -0.103 0.000 0.770 248 L CB -0.572 41.445 42.059 -0.070 0.000 0.914 248 L HN 0.320 nan 8.230 nan 0.000 0.439 249 K N 0.646 120.950 120.400 -0.160 0.000 2.026 249 K HA -0.168 3.849 4.320 -0.505 0.000 0.208 249 K C 2.187 178.575 176.600 -0.353 0.000 1.048 249 K CA 1.350 57.517 56.287 -0.200 0.000 0.929 249 K CB -0.078 32.328 32.500 -0.157 0.000 0.713 249 K HN 0.237 nan 8.250 nan 0.000 0.439 250 A N 0.546 123.069 122.820 -0.495 0.000 1.902 250 A HA -0.113 3.904 4.320 -0.505 0.000 0.217 250 A C 2.232 179.489 177.584 -0.546 0.000 1.181 250 A CA 1.648 53.114 52.037 -0.952 0.000 0.623 250 A CB -0.693 17.753 19.000 -0.923 0.000 0.818 250 A HN 0.173 nan 8.150 nan 0.000 0.443 251 V N 1.129 120.879 119.914 -0.274 0.000 2.287 251 V HA -0.293 3.524 4.120 -0.505 0.000 0.248 251 V C 2.998 179.037 176.094 -0.092 0.000 1.053 251 V CA 2.544 64.770 62.300 -0.123 0.000 1.027 251 V CB -1.071 30.700 31.823 -0.086 0.000 0.646 251 V HN 0.793 nan 8.190 nan 0.000 0.447 252 S N 0.095 115.723 115.700 -0.120 0.000 2.382 252 S HA -0.155 4.013 4.470 -0.505 0.000 0.228 252 S C 1.903 176.462 174.600 -0.068 0.000 1.027 252 S CA 1.769 59.919 58.200 -0.083 0.000 0.991 252 S CB -0.610 62.536 63.200 -0.089 0.000 0.823 252 S HN 0.546 nan 8.310 nan 0.000 0.469 253 I N 2.156 122.655 120.570 -0.117 0.000 2.333 253 I HA -0.027 3.841 4.170 -0.505 0.000 0.246 253 I C 2.967 179.172 176.117 0.147 0.000 1.106 253 I CA 0.853 62.132 61.300 -0.035 0.000 1.411 253 I CB -0.609 37.306 38.000 -0.141 0.000 1.082 253 I HN 0.359 nan 8.210 nan 0.000 0.420 254 A N 0.670 123.619 122.820 0.216 0.000 1.865 254 A HA -0.189 3.828 4.320 -0.505 0.000 0.217 254 A C 2.437 180.102 177.584 0.135 0.000 1.191 254 A CA 2.021 54.213 52.037 0.258 0.000 0.623 254 A CB -1.166 17.991 19.000 0.261 0.000 0.826 254 A HN 0.203 nan 8.150 nan 0.000 0.444 255 V N 0.033 119.993 119.914 0.075 0.000 2.370 255 V HA -0.309 3.508 4.120 -0.505 0.000 0.252 255 V C 2.591 178.716 176.094 0.051 0.000 1.068 255 V CA 2.664 64.993 62.300 0.049 0.000 1.061 255 V CB -0.741 31.096 31.823 0.022 0.000 0.656 255 V HN 0.760 nan 8.190 nan 0.000 0.455 256 E N -0.336 119.896 120.200 0.053 0.000 2.112 256 E HA -0.120 3.927 4.350 -0.505 0.000 0.190 256 E C 2.228 178.872 176.600 0.073 0.000 0.979 256 E CA 0.903 57.334 56.400 0.051 0.000 0.814 256 E CB -0.009 29.714 29.700 0.038 0.000 0.762 256 E HN 0.336 nan 8.360 nan 0.000 0.460 257 K N -0.268 120.197 120.400 0.109 0.000 2.186 257 K HA 0.056 4.074 4.320 -0.505 0.000 0.202 257 K C 2.023 178.682 176.600 0.097 0.000 1.052 257 K CA 0.625 56.995 56.287 0.138 0.000 0.965 257 K CB -0.057 32.586 32.500 0.238 0.000 0.746 257 K HN 0.093 nan 8.250 nan 0.000 0.457 258 V N 1.949 121.916 119.914 0.088 0.000 2.407 258 V HA -0.145 3.672 4.120 -0.505 0.000 0.248 258 V C -1.064 175.050 176.094 0.034 0.000 1.055 258 V CA 1.645 63.978 62.300 0.056 0.000 1.049 258 V CB -1.218 30.643 31.823 0.064 0.000 0.662 258 V HN 0.156 nan 8.190 nan 0.000 0.455 259 P HA -0.136 nan 4.420 nan 0.000 0.220 259 P C 1.637 178.956 177.300 0.031 0.000 1.148 259 P CA 1.199 64.317 63.100 0.030 0.000 0.803 259 P CB -0.038 31.681 31.700 0.031 0.000 0.782 260 Q N -0.913 118.906 119.800 0.032 0.000 2.172 260 Q HA -0.023 4.014 4.340 -0.505 0.000 0.200 260 Q C 2.111 178.124 176.000 0.021 0.000 0.964 260 Q CA 0.918 56.740 55.803 0.032 0.000 0.855 260 Q CB -0.550 28.206 28.738 0.030 0.000 0.918 260 Q HN 0.290 nan 8.270 nan 0.000 0.444 261 L N 0.202 121.411 121.223 -0.024 0.000 2.072 261 L HA -0.154 3.883 4.340 -0.505 0.000 0.205 261 L C 2.275 179.160 176.870 0.024 0.000 1.079 261 L CA 0.907 55.712 54.840 -0.057 0.000 0.752 261 L CB -0.320 41.646 42.059 -0.155 0.000 0.906 261 L HN 0.239 nan 8.230 nan 0.000 0.436 262 I N -0.210 120.371 120.570 0.018 0.000 2.163 262 I HA -0.331 3.536 4.170 -0.505 0.000 0.243 262 I C 2.677 178.811 176.117 0.028 0.000 1.085 262 I CA 1.483 62.795 61.300 0.021 0.000 1.347 262 I CB -0.287 37.723 38.000 0.016 0.000 1.044 262 I HN 0.338 nan 8.210 nan 0.000 0.408 263 E N 0.148 120.372 120.200 0.040 0.000 2.077 263 E HA -0.279 3.768 4.350 -0.505 0.000 0.193 263 E C 2.235 178.865 176.600 0.049 0.000 0.989 263 E CA 1.342 57.765 56.400 0.038 0.000 0.800 263 E CB -0.126 29.601 29.700 0.044 0.000 0.746 263 E HN 0.492 nan 8.360 nan 0.000 0.452 264 Y N 1.047 121.323 120.300 -0.040 0.000 2.181 264 Y HA -0.249 4.000 4.550 -0.502 0.000 0.288 264 Y C 2.171 178.044 175.900 -0.044 0.000 1.146 264 Y CA 1.619 59.692 58.100 -0.046 0.000 1.164 264 Y CB -0.351 38.068 38.460 -0.069 0.000 0.982 264 Y HN 0.135 nan 8.280 nan 0.000 0.515 265 L N 0.608 121.840 121.223 0.015 0.000 1.970 265 L HA -0.250 3.787 4.340 -0.505 0.000 0.212 265 L C 1.953 178.763 176.870 -0.099 0.000 1.071 265 L CA 2.489 57.297 54.840 -0.054 0.000 0.751 265 L CB -1.143 40.916 42.059 -0.000 0.000 0.889 265 L HN 0.162 nan 8.230 nan 0.000 0.432 266 D N -0.122 120.241 120.400 -0.062 0.000 2.172 266 D HA -0.228 4.109 4.640 -0.505 0.000 0.196 266 D C 2.167 178.415 176.300 -0.086 0.000 0.999 266 D CA 1.591 55.556 54.000 -0.058 0.000 0.856 266 D CB -0.118 40.661 40.800 -0.034 0.000 0.934 266 D HN 0.472 nan 8.370 nan 0.000 0.453 267 K N 0.128 120.453 120.400 -0.125 0.000 2.155 267 K HA 0.046 4.063 4.320 -0.505 0.000 0.203 267 K C 2.123 178.611 176.600 -0.186 0.000 1.052 267 K CA 0.598 56.796 56.287 -0.148 0.000 0.948 267 K CB 0.085 32.484 32.500 -0.167 0.000 0.728 267 K HN -0.081 nan 8.250 nan 0.000 0.448 268 S N 0.733 116.281 115.700 -0.253 0.000 2.515 268 S HA 0.046 4.213 4.470 -0.505 0.000 0.231 268 S C 1.485 176.009 174.600 -0.127 0.000 0.987 268 S CA 0.821 58.886 58.200 -0.224 0.000 0.936 268 S CB 0.055 63.093 63.200 -0.271 0.000 0.766 268 S HN 0.269 nan 8.310 nan 0.000 0.528 269 M N 1.037 120.576 119.600 -0.102 0.000 2.371 269 M HA 0.075 4.253 4.480 -0.505 0.000 0.246 269 M C 1.116 177.382 176.300 -0.057 0.000 1.103 269 M CA 0.115 55.374 55.300 -0.069 0.000 1.010 269 M CB -0.025 32.541 32.600 -0.057 0.000 1.457 269 M HN 0.261 nan 8.290 nan 0.000 0.486 270 T N 0.000 114.517 114.554 -0.061 0.000 3.816 270 T HA 0.000 4.047 4.350 -0.505 0.000 0.228 270 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 270 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658