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 3qiv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRFENKVGIV TGSGGGIGQA YAEALAREGA AVVVADINAE AAEAVAKQIV DATA SEQUENCE ADGGTAISVA VDVSDPESAK AMADRTLAEF GGIDYLVNNA AIFGGMKLDF DATA SEQUENCE LLTIDPEYYK KFMSVNLDGA LWCTRAVYKK MTKRGGGAIV NQSXXXXXXX DATA SEQUENCE XXXXXXXXVG INGLTQQLSR ELGGRNIRIN AIAPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXPDDLV GMCLFLLSDE ASWITGQIFN V 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 0.000 176.261 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.023 0.000 1.302 2 R N 0.339 120.754 120.500 -0.141 0.000 2.090 2 R HA 0.198 4.544 4.340 0.010 0.000 0.228 2 R C 0.230 176.229 176.300 -0.502 0.000 1.110 2 R CA 1.585 57.458 56.100 -0.378 0.000 0.973 2 R CB 0.091 30.039 30.300 -0.587 0.000 0.869 2 R HN 0.451 nan 8.270 nan 0.000 0.440 3 F N 1.410 121.374 119.950 0.023 0.000 2.837 3 F HA 0.333 4.866 4.527 0.009 0.000 0.298 3 F C -0.185 175.638 175.800 0.038 0.000 1.161 3 F CA -0.595 57.443 58.000 0.063 0.000 1.353 3 F CB 0.174 39.221 39.000 0.078 0.000 0.951 3 F HN -0.121 nan 8.300 nan 0.000 0.508 4 E N 1.582 121.845 120.200 0.104 0.000 2.452 4 E HA -0.055 4.301 4.350 0.010 0.000 0.261 4 E C 0.383 177.013 176.600 0.049 0.000 0.987 4 E CA 0.363 56.798 56.400 0.058 0.000 0.926 4 E CB 0.218 29.930 29.700 0.020 0.000 0.934 4 E HN 0.339 nan 8.360 nan 0.000 0.452 5 N N 1.309 120.021 118.700 0.021 0.000 2.828 5 N HA -0.153 4.593 4.740 0.010 0.000 0.248 5 N C -0.904 174.596 175.510 -0.016 0.000 1.044 5 N CA 1.063 54.112 53.050 -0.002 0.000 0.851 5 N CB -0.685 37.802 38.487 -0.001 0.000 1.136 5 N HN 0.368 nan 8.380 nan 0.000 0.572 6 K N 0.817 121.223 120.400 0.010 0.000 2.118 6 K HA 0.664 4.990 4.320 0.010 0.000 0.254 6 K C 0.204 176.742 176.600 -0.104 0.000 0.961 6 K CA -0.661 55.603 56.287 -0.038 0.000 0.876 6 K CB 2.188 34.775 32.500 0.145 0.000 1.077 6 K HN -0.103 nan 8.250 nan 0.000 0.440 7 V N 0.716 120.523 119.914 -0.178 0.000 2.444 7 V HA 0.584 4.710 4.120 0.010 0.000 0.294 7 V C 0.200 176.228 176.094 -0.109 0.000 1.022 7 V CA -0.909 61.288 62.300 -0.170 0.000 0.850 7 V CB 1.731 33.493 31.823 -0.102 0.000 0.992 7 V HN 0.873 nan 8.190 nan 0.000 0.426 8 G N 4.331 113.107 108.800 -0.039 0.000 2.542 8 G HA2 0.782 4.749 3.960 0.010 0.000 0.311 8 G HA3 0.782 4.749 3.960 0.010 0.000 0.311 8 G C -1.146 173.771 174.900 0.028 0.000 1.298 8 G CA -0.628 44.497 45.100 0.043 0.000 0.973 8 G HN 0.601 nan 8.290 nan 0.000 0.487 9 I N 1.329 121.924 120.570 0.042 0.000 2.377 9 I HA 0.380 4.556 4.170 0.010 0.000 0.293 9 I C -0.462 175.671 176.117 0.028 0.000 0.987 9 I CA -0.997 60.330 61.300 0.046 0.000 1.185 9 I CB 2.146 40.177 38.000 0.052 0.000 1.341 9 I HN 0.032 nan 8.210 nan 0.000 0.455 10 V N 4.402 124.337 119.914 0.035 0.000 2.407 10 V HA 0.321 4.447 4.120 0.010 0.000 0.291 10 V C 0.343 176.466 176.094 0.049 0.000 1.018 10 V CA -0.663 61.661 62.300 0.040 0.000 0.842 10 V CB 1.572 33.433 31.823 0.063 0.000 0.996 10 V HN 0.869 nan 8.190 nan 0.000 0.426 11 T N 0.736 115.316 114.554 0.044 0.000 2.913 11 T HA 0.559 4.916 4.350 0.010 0.000 0.287 11 T C 1.076 175.803 174.700 0.045 0.000 1.008 11 T CA 0.351 62.475 62.100 0.040 0.000 1.067 11 T CB 1.415 70.302 68.868 0.032 0.000 0.996 11 T HN 1.960 nan 8.240 nan 0.000 0.513 12 G N 1.295 110.116 108.800 0.034 0.000 2.249 12 G HA2 -0.273 3.693 3.960 0.010 0.000 0.273 12 G HA3 -0.273 3.693 3.960 0.010 0.000 0.273 12 G C 0.501 175.419 174.900 0.031 0.000 1.036 12 G CA 0.389 45.507 45.100 0.029 0.000 0.824 12 G HN 1.657 nan 8.290 nan 0.000 0.504 13 S N -1.382 114.338 115.700 0.034 0.000 2.582 13 S HA 0.438 4.915 4.470 0.010 0.000 0.234 13 S C 1.880 176.491 174.600 0.017 0.000 0.961 13 S CA 0.855 59.072 58.200 0.029 0.000 0.953 13 S CB 1.029 64.256 63.200 0.045 0.000 0.800 13 S HN 1.246 nan 8.310 nan 0.000 0.471 14 G N 0.576 109.386 108.800 0.017 0.000 2.848 14 G HA2 0.517 4.483 3.960 0.010 0.000 0.208 14 G HA3 0.517 4.483 3.960 0.010 0.000 0.208 14 G C 0.532 175.436 174.900 0.007 0.000 1.152 14 G CA 0.190 45.298 45.100 0.014 0.000 0.789 14 G HN 0.874 nan 8.290 nan 0.000 0.531 15 G N -2.986 105.814 108.800 -0.001 0.000 2.495 15 G HA2 0.586 4.552 3.960 0.010 0.000 0.294 15 G HA3 0.586 4.552 3.960 0.010 0.000 0.294 15 G C 0.321 175.204 174.900 -0.028 0.000 1.397 15 G CA 0.314 45.407 45.100 -0.010 0.000 0.790 15 G HN 1.333 nan 8.290 nan 0.000 0.486 16 G N -0.642 108.136 108.800 -0.036 0.000 2.574 16 G HA2 -0.069 3.898 3.960 0.010 0.000 0.282 16 G HA3 -0.069 3.898 3.960 0.010 0.000 0.282 16 G C 1.214 176.044 174.900 -0.116 0.000 1.257 16 G CA 1.049 46.114 45.100 -0.059 0.000 0.956 16 G HN 1.730 nan 8.290 nan 0.000 0.560 17 I N 2.014 122.483 120.570 -0.168 0.000 2.493 17 I HA 0.164 4.340 4.170 0.010 0.000 0.254 17 I C 2.742 178.565 176.117 -0.490 0.000 1.160 17 I CA 2.573 63.656 61.300 -0.361 0.000 1.445 17 I CB -0.707 37.061 38.000 -0.387 0.000 1.086 17 I HN 0.793 nan 8.210 nan 0.000 0.433 18 G N -0.427 108.249 108.800 -0.206 0.000 2.446 18 G HA2 -0.357 3.609 3.960 0.010 0.000 0.217 18 G HA3 -0.357 3.609 3.960 0.010 0.000 0.217 18 G C 1.546 176.427 174.900 -0.033 0.000 1.168 18 G CA 0.905 45.981 45.100 -0.039 0.000 0.771 18 G HN 0.523 nan 8.290 nan 0.000 0.551 19 Q N 0.254 120.020 119.800 -0.057 0.000 2.096 19 Q HA -0.082 4.264 4.340 0.010 0.000 0.204 19 Q C 2.756 178.725 176.000 -0.051 0.000 0.982 19 Q CA 1.841 57.623 55.803 -0.035 0.000 0.850 19 Q CB -0.366 28.352 28.738 -0.034 0.000 0.901 19 Q HN 0.407 nan 8.270 nan 0.000 0.422 20 A N -0.143 122.600 122.820 -0.129 0.000 1.902 20 A HA -0.190 4.136 4.320 0.010 0.000 0.217 20 A C 1.730 179.278 177.584 -0.059 0.000 1.181 20 A CA 1.391 53.350 52.037 -0.129 0.000 0.623 20 A CB -0.941 17.932 19.000 -0.211 0.000 0.818 20 A HN 0.554 nan 8.150 nan 0.000 0.443 21 Y N -0.033 120.249 120.300 -0.031 0.000 2.145 21 Y HA -0.120 4.437 4.550 0.011 0.000 0.286 21 Y C 2.984 178.846 175.900 -0.064 0.000 1.145 21 Y CA 0.449 58.516 58.100 -0.055 0.000 1.148 21 Y CB -1.210 37.212 38.460 -0.064 0.000 0.981 21 Y HN 0.322 nan 8.280 nan 0.000 0.507 22 A N 0.126 123.015 122.820 0.115 0.000 1.877 22 A HA -0.219 4.107 4.320 0.010 0.000 0.216 22 A C 2.128 179.727 177.584 0.025 0.000 1.186 22 A CA 1.906 53.971 52.037 0.048 0.000 0.620 22 A CB -0.727 18.298 19.000 0.042 0.000 0.822 22 A HN 0.532 nan 8.150 nan 0.000 0.443 23 E N -0.368 119.847 120.200 0.025 0.000 2.110 23 E HA -0.078 4.278 4.350 0.010 0.000 0.193 23 E C 2.252 178.868 176.600 0.027 0.000 0.988 23 E CA 0.876 57.287 56.400 0.019 0.000 0.804 23 E CB -0.251 29.455 29.700 0.010 0.000 0.745 23 E HN 0.633 nan 8.360 nan 0.000 0.458 24 A N 0.968 123.810 122.820 0.038 0.000 1.897 24 A HA -0.106 4.220 4.320 0.010 0.000 0.215 24 A C 2.151 179.761 177.584 0.044 0.000 1.181 24 A CA 0.777 52.846 52.037 0.052 0.000 0.620 24 A CB -0.506 18.540 19.000 0.077 0.000 0.821 24 A HN 0.125 nan 8.150 nan 0.000 0.443 25 L N -0.687 120.527 121.223 -0.016 0.000 2.017 25 L HA -0.219 4.127 4.340 0.010 0.000 0.208 25 L C 3.096 179.964 176.870 -0.003 0.000 1.073 25 L CA 1.200 55.983 54.840 -0.095 0.000 0.745 25 L CB -0.425 41.519 42.059 -0.192 0.000 0.894 25 L HN 0.448 nan 8.230 nan 0.000 0.432 26 A N 0.454 123.274 122.820 0.000 0.000 1.930 26 A HA -0.221 4.105 4.320 0.010 0.000 0.217 26 A C 2.338 179.942 177.584 0.033 0.000 1.175 26 A CA 1.652 53.694 52.037 0.008 0.000 0.627 26 A CB -0.565 18.437 19.000 0.004 0.000 0.815 26 A HN 0.513 nan 8.150 nan 0.000 0.443 27 R N 0.036 120.562 120.500 0.044 0.000 2.235 27 R HA -0.011 4.335 4.340 0.010 0.000 0.213 27 R C 0.695 177.037 176.300 0.069 0.000 1.059 27 R CA 1.516 57.645 56.100 0.048 0.000 0.997 27 R CB -0.241 30.084 30.300 0.042 0.000 0.884 27 R HN 0.525 nan 8.270 nan 0.000 0.462 28 E N -0.149 120.120 120.200 0.114 0.000 2.444 28 E HA 0.127 4.483 4.350 0.010 0.000 0.191 28 E C 0.333 177.031 176.600 0.164 0.000 1.041 28 E CA 0.328 56.823 56.400 0.158 0.000 0.883 28 E CB 0.984 30.859 29.700 0.292 0.000 1.024 28 E HN 0.688 nan 8.360 nan 0.000 0.470 29 G N 1.207 110.074 108.800 0.111 0.000 2.201 29 G HA2 -0.257 3.709 3.960 0.010 0.000 0.212 29 G HA3 -0.257 3.709 3.960 0.010 0.000 0.212 29 G C 0.445 175.383 174.900 0.063 0.000 0.994 29 G CA -0.139 45.008 45.100 0.078 0.000 0.644 29 G HN 0.436 nan 8.290 nan 0.000 0.508 30 A N 0.385 123.255 122.820 0.083 0.000 2.371 30 A HA 0.819 5.145 4.320 0.010 0.000 0.257 30 A C 0.869 178.376 177.584 -0.128 0.000 1.089 30 A CA 0.935 52.978 52.037 0.009 0.000 0.794 30 A CB 0.600 19.609 19.000 0.015 0.000 1.029 30 A HN 2.048 nan 8.150 nan 0.000 0.488 31 A N 1.870 124.515 122.820 -0.292 0.000 2.354 31 A HA 0.536 4.862 4.320 0.010 0.000 0.281 31 A C -0.205 177.083 177.584 -0.493 0.000 1.174 31 A CA -0.210 51.447 52.037 -0.634 0.000 0.828 31 A CB -0.087 18.095 19.000 -1.365 0.000 1.099 31 A HN 0.998 nan 8.150 nan 0.000 0.516 32 V N 3.795 123.545 119.914 -0.274 0.000 2.495 32 V HA 0.327 4.453 4.120 0.010 0.000 0.298 32 V C -0.198 175.952 176.094 0.094 0.000 1.031 32 V CA -0.567 61.693 62.300 -0.065 0.000 0.871 32 V CB 1.815 33.622 31.823 -0.026 0.000 0.988 32 V HN 0.601 nan 8.190 nan 0.000 0.432 33 V N 5.525 125.516 119.914 0.128 0.000 2.334 33 V HA 0.241 4.367 4.120 0.010 0.000 0.267 33 V C 0.129 176.278 176.094 0.091 0.000 1.040 33 V CA -0.530 61.866 62.300 0.160 0.000 0.866 33 V CB 1.482 33.404 31.823 0.164 0.000 1.019 33 V HN 0.634 nan 8.190 nan 0.000 0.468 34 V N 5.397 125.360 119.914 0.081 0.000 2.370 34 V HA 0.454 4.580 4.120 0.010 0.000 0.257 34 V C 0.782 176.906 176.094 0.050 0.000 1.064 34 V CA -0.036 62.299 62.300 0.057 0.000 0.975 34 V CB 0.571 32.423 31.823 0.050 0.000 1.067 34 V HN 0.913 nan 8.190 nan 0.000 0.485 35 A N 4.624 127.472 122.820 0.047 0.000 2.288 35 A HA 0.745 5.072 4.320 0.010 0.000 0.320 35 A C -0.356 177.248 177.584 0.034 0.000 1.217 35 A CA -0.446 51.615 52.037 0.040 0.000 0.840 35 A CB 0.877 19.902 19.000 0.042 0.000 1.179 35 A HN 0.754 nan 8.150 nan 0.000 0.504 36 D N 1.791 122.208 120.400 0.029 0.000 2.654 36 D HA 0.178 4.824 4.640 0.010 0.000 0.231 36 D C 0.376 176.689 176.300 0.022 0.000 1.239 36 D CA -0.521 53.494 54.000 0.025 0.000 0.790 36 D CB 1.813 42.627 40.800 0.024 0.000 1.480 36 D HN 0.288 nan 8.370 nan 0.000 0.442 37 I N 2.143 122.726 120.570 0.021 0.000 2.454 37 I HA -0.087 4.089 4.170 0.010 0.000 0.254 37 I C 0.581 176.710 176.117 0.020 0.000 1.156 37 I CA 1.046 62.358 61.300 0.020 0.000 1.433 37 I CB -0.362 37.650 38.000 0.021 0.000 1.082 37 I HN 0.235 nan 8.210 nan 0.000 0.432 38 N N 0.665 119.378 118.700 0.021 0.000 2.469 38 N HA 0.237 4.983 4.740 0.010 0.000 0.239 38 N C 0.886 176.407 175.510 0.018 0.000 1.053 38 N CA 0.621 53.683 53.050 0.020 0.000 0.937 38 N CB 1.186 39.685 38.487 0.021 0.000 1.163 38 N HN 0.287 nan 8.380 nan 0.000 0.509 39 A N 3.507 126.337 122.820 0.016 0.000 1.930 39 A HA -0.109 4.218 4.320 0.010 0.000 0.217 39 A C 2.011 179.603 177.584 0.014 0.000 1.175 39 A CA 2.059 54.105 52.037 0.015 0.000 0.627 39 A CB -0.833 18.174 19.000 0.012 0.000 0.815 39 A HN 0.698 nan 8.150 nan 0.000 0.443 40 E N -0.237 119.971 120.200 0.014 0.000 2.047 40 E HA 0.040 4.396 4.350 0.010 0.000 0.191 40 E C 2.322 178.931 176.600 0.014 0.000 0.987 40 E CA 1.920 58.327 56.400 0.013 0.000 0.799 40 E CB -1.188 28.519 29.700 0.012 0.000 0.752 40 E HN 0.979 nan 8.360 nan 0.000 0.449 41 A N 0.901 123.730 122.820 0.015 0.000 1.902 41 A HA 0.247 4.573 4.320 0.010 0.000 0.217 41 A C 2.823 180.417 177.584 0.016 0.000 1.181 41 A CA 2.500 54.546 52.037 0.015 0.000 0.623 41 A CB -0.738 18.271 19.000 0.015 0.000 0.818 41 A HN 0.990 nan 8.150 nan 0.000 0.443 42 A N -0.167 122.664 122.820 0.019 0.000 1.877 42 A HA -0.169 4.157 4.320 0.010 0.000 0.216 42 A C 1.991 179.589 177.584 0.024 0.000 1.186 42 A CA 2.191 54.242 52.037 0.023 0.000 0.620 42 A CB -0.525 18.490 19.000 0.025 0.000 0.822 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 E N 0.350 120.563 120.200 0.021 0.000 2.077 43 E HA -0.070 4.286 4.350 0.010 0.000 0.193 43 E C 1.967 178.579 176.600 0.020 0.000 0.989 43 E CA 1.651 58.064 56.400 0.021 0.000 0.800 43 E CB -0.504 29.205 29.700 0.016 0.000 0.746 43 E HN 0.460 nan 8.360 nan 0.000 0.452 44 A N 0.032 122.863 122.820 0.017 0.000 1.902 44 A HA -0.138 4.188 4.320 0.010 0.000 0.217 44 A C 2.503 180.098 177.584 0.017 0.000 1.181 44 A CA 1.698 53.744 52.037 0.016 0.000 0.623 44 A CB -0.742 18.265 19.000 0.013 0.000 0.818 44 A HN 0.208 nan 8.150 nan 0.000 0.443 45 V N -0.291 119.633 119.914 0.018 0.000 2.427 45 V HA -0.192 3.934 4.120 0.010 0.000 0.248 45 V C 3.025 179.135 176.094 0.025 0.000 1.051 45 V CA 1.737 64.048 62.300 0.019 0.000 1.048 45 V CB -1.126 30.707 31.823 0.017 0.000 0.666 45 V HN 0.614 nan 8.190 nan 0.000 0.456 46 A N -0.309 122.530 122.820 0.031 0.000 1.902 46 A HA -0.242 4.084 4.320 0.010 0.000 0.217 46 A C 2.306 179.913 177.584 0.038 0.000 1.181 46 A CA 1.952 54.014 52.037 0.042 0.000 0.623 46 A CB -0.434 18.595 19.000 0.049 0.000 0.818 46 A HN 0.507 nan 8.150 nan 0.000 0.443 47 K N -1.144 119.274 120.400 0.030 0.000 2.097 47 K HA -0.194 4.132 4.320 0.010 0.000 0.206 47 K C 2.368 178.982 176.600 0.024 0.000 1.049 47 K CA 1.603 57.906 56.287 0.026 0.000 0.933 47 K CB -0.072 32.440 32.500 0.020 0.000 0.717 47 K HN 0.502 nan 8.250 nan 0.000 0.442 48 Q N 1.255 121.068 119.800 0.021 0.000 2.083 48 Q HA -0.036 4.310 4.340 0.010 0.000 0.198 48 Q C 1.741 177.753 176.000 0.020 0.000 0.969 48 Q CA 1.261 57.075 55.803 0.018 0.000 0.838 48 Q CB -0.087 28.659 28.738 0.014 0.000 0.900 48 Q HN 0.266 nan 8.270 nan 0.000 0.436 49 I N -0.609 119.975 120.570 0.023 0.000 2.118 49 I HA -0.304 3.872 4.170 0.010 0.000 0.241 49 I C 2.020 178.153 176.117 0.028 0.000 1.070 49 I CA 1.195 62.510 61.300 0.025 0.000 1.327 49 I CB -0.342 37.675 38.000 0.029 0.000 1.034 49 I HN 0.069 nan 8.210 nan 0.000 0.405 50 V N 0.844 120.778 119.914 0.033 0.000 2.427 50 V HA -0.257 3.869 4.120 0.010 0.000 0.248 50 V C 2.626 178.736 176.094 0.028 0.000 1.051 50 V CA 1.846 64.168 62.300 0.036 0.000 1.048 50 V CB -0.936 30.913 31.823 0.043 0.000 0.666 50 V HN 0.507 nan 8.190 nan 0.000 0.456 51 A N -0.427 122.408 122.820 0.024 0.000 2.015 51 A HA -0.198 4.128 4.320 0.010 0.000 0.219 51 A C 1.774 179.369 177.584 0.018 0.000 1.163 51 A CA 1.737 53.785 52.037 0.019 0.000 0.646 51 A CB -0.390 18.620 19.000 0.017 0.000 0.806 51 A HN 0.533 nan 8.150 nan 0.000 0.448 52 D N -1.098 119.313 120.400 0.018 0.000 2.328 52 D HA 0.279 4.925 4.640 0.010 0.000 0.226 52 D C 1.147 177.458 176.300 0.018 0.000 1.066 52 D CA 1.006 55.016 54.000 0.017 0.000 0.861 52 D CB 0.064 40.873 40.800 0.016 0.000 0.912 52 D HN 0.577 nan 8.370 nan 0.000 0.521 53 G N 0.228 109.040 108.800 0.020 0.000 2.142 53 G HA2 -0.127 3.839 3.960 0.010 0.000 0.225 53 G HA3 -0.127 3.839 3.960 0.010 0.000 0.225 53 G C 0.593 175.506 174.900 0.022 0.000 1.015 53 G CA -0.127 44.985 45.100 0.021 0.000 0.716 53 G HN 0.581 nan 8.290 nan 0.000 0.508 54 G N -1.462 107.352 108.800 0.023 0.000 2.667 54 G HA2 0.740 4.706 3.960 0.010 0.000 0.310 54 G HA3 0.740 4.706 3.960 0.010 0.000 0.310 54 G C -0.446 174.468 174.900 0.025 0.000 1.259 54 G CA 0.112 45.224 45.100 0.020 0.000 1.019 54 G HN 0.596 nan 8.290 nan 0.000 0.496 55 T N 0.168 114.727 114.554 0.009 0.000 2.770 55 T HA 0.702 5.058 4.350 0.010 0.000 0.283 55 T C -0.167 174.550 174.700 0.029 0.000 0.988 55 T CA 0.101 62.217 62.100 0.025 0.000 0.957 55 T CB 1.216 70.067 68.868 -0.028 0.000 0.930 55 T HN 1.149 nan 8.240 nan 0.000 0.443 56 A N 3.272 126.172 122.820 0.133 0.000 2.608 56 A HA 0.872 5.198 4.320 0.010 0.000 0.292 56 A C -1.283 176.433 177.584 0.219 0.000 1.066 56 A CA -0.980 51.161 52.037 0.174 0.000 0.676 56 A CB 1.089 20.141 19.000 0.087 0.000 1.277 56 A HN 0.945 nan 8.150 nan 0.000 0.413 57 I N -1.309 119.398 120.570 0.230 0.000 3.145 57 I HA 0.892 5.068 4.170 0.010 0.000 0.313 57 I C -0.072 176.099 176.117 0.091 0.000 1.122 57 I CA -0.789 60.584 61.300 0.122 0.000 0.987 57 I CB 2.371 40.401 38.000 0.051 0.000 1.236 57 I HN 0.715 nan 8.210 nan 0.000 0.453 58 S N 1.946 117.677 115.700 0.051 0.000 2.593 58 S HA 0.836 5.313 4.470 0.010 0.000 0.297 58 S C -0.779 173.837 174.600 0.027 0.000 1.112 58 S CA -0.673 57.551 58.200 0.041 0.000 1.043 58 S CB 1.991 65.209 63.200 0.030 0.000 1.054 58 S HN 0.959 nan 8.310 nan 0.000 0.516 59 V N 1.059 120.990 119.914 0.028 0.000 2.733 59 V HA 0.761 4.887 4.120 0.010 0.000 0.306 59 V C -0.307 175.798 176.094 0.019 0.000 1.084 59 V CA -0.548 61.763 62.300 0.018 0.000 0.905 59 V CB 1.513 33.347 31.823 0.020 0.000 1.010 59 V HN 1.453 nan 8.190 nan 0.000 0.424 60 A N 5.378 128.206 122.820 0.013 0.000 2.409 60 A HA 0.743 5.069 4.320 0.010 0.000 0.262 60 A C -0.483 177.110 177.584 0.014 0.000 1.113 60 A CA 0.034 52.079 52.037 0.014 0.000 0.790 60 A CB 1.063 20.069 19.000 0.010 0.000 1.046 60 A HN 1.665 nan 8.150 nan 0.000 0.496 61 V N 2.525 122.450 119.914 0.018 0.000 2.932 61 V HA 0.523 4.649 4.120 0.010 0.000 0.307 61 V C -1.819 174.288 176.094 0.021 0.000 1.147 61 V CA -0.691 61.621 62.300 0.020 0.000 0.951 61 V CB 2.287 34.127 31.823 0.029 0.000 1.031 61 V HN 0.968 nan 8.190 nan 0.000 0.426 62 D N 4.048 124.459 120.400 0.019 0.000 2.460 62 D HA 0.271 4.917 4.640 0.010 0.000 0.232 62 D C 0.952 177.275 176.300 0.039 0.000 1.079 62 D CA 0.125 54.137 54.000 0.021 0.000 0.864 62 D CB 1.743 42.548 40.800 0.009 0.000 1.048 62 D HN 0.531 nan 8.370 nan 0.000 0.523 63 V N 2.162 122.108 119.914 0.055 0.000 3.026 63 V HA -0.115 4.011 4.120 0.010 0.000 0.265 63 V C 1.692 177.905 176.094 0.199 0.000 1.121 63 V CA 1.738 64.101 62.300 0.105 0.000 1.142 63 V CB -0.984 30.882 31.823 0.071 0.000 0.730 63 V HN 0.502 nan 8.190 nan 0.000 0.503 64 S N -0.529 115.252 115.700 0.134 0.000 2.522 64 S HA -0.021 4.456 4.470 0.010 0.000 0.227 64 S C 0.819 175.442 174.600 0.038 0.000 0.986 64 S CA 0.572 58.877 58.200 0.175 0.000 0.929 64 S CB -0.416 62.828 63.200 0.074 0.000 0.769 64 S HN 0.683 nan 8.310 nan 0.000 0.529 65 D N 2.119 122.499 120.400 -0.033 0.000 2.392 65 D HA 0.405 5.051 4.640 0.010 0.000 0.228 65 D C -2.044 174.129 176.300 -0.212 0.000 1.074 65 D CA -2.522 51.384 54.000 -0.157 0.000 0.838 65 D CB 1.888 42.637 40.800 -0.084 0.000 1.067 65 D HN -0.043 nan 8.370 nan 0.000 0.511 66 P HA -0.128 nan 4.420 nan 0.000 0.217 66 P C 0.954 178.169 177.300 -0.142 0.000 1.148 66 P CA 0.929 63.812 63.100 -0.361 0.000 0.828 66 P CB 0.485 31.801 31.700 -0.641 0.000 0.783 67 E N -0.859 119.255 120.200 -0.144 0.000 2.152 67 E HA -0.086 4.270 4.350 0.010 0.000 0.192 67 E C 2.122 178.695 176.600 -0.044 0.000 0.983 67 E CA 0.873 57.225 56.400 -0.079 0.000 0.818 67 E CB -0.885 28.767 29.700 -0.080 0.000 0.758 67 E HN 0.189 nan 8.360 nan 0.000 0.467 68 S N 0.513 116.188 115.700 -0.042 0.000 2.383 68 S HA -0.088 4.388 4.470 0.010 0.000 0.227 68 S C 2.042 176.647 174.600 0.008 0.000 1.026 68 S CA 1.120 59.311 58.200 -0.015 0.000 0.981 68 S CB -0.017 63.176 63.200 -0.011 0.000 0.818 68 S HN 0.300 nan 8.310 nan 0.000 0.472 69 A N 1.284 124.119 122.820 0.025 0.000 1.933 69 A HA -0.061 4.265 4.320 0.010 0.000 0.218 69 A C 2.133 179.746 177.584 0.049 0.000 1.175 69 A CA 1.466 53.539 52.037 0.060 0.000 0.628 69 A CB -0.508 18.566 19.000 0.122 0.000 0.814 69 A HN 0.572 nan 8.150 nan 0.000 0.444 70 K N -0.380 120.039 120.400 0.032 0.000 2.032 70 K HA -0.114 4.212 4.320 0.010 0.000 0.209 70 K C 2.343 178.948 176.600 0.010 0.000 1.048 70 K CA 1.223 57.523 56.287 0.021 0.000 0.927 70 K CB -0.353 32.150 32.500 0.005 0.000 0.712 70 K HN 0.440 nan 8.250 nan 0.000 0.441 71 A N 1.652 124.473 122.820 0.001 0.000 1.933 71 A HA -0.208 4.118 4.320 0.010 0.000 0.218 71 A C 2.108 179.693 177.584 0.001 0.000 1.175 71 A CA 1.647 53.682 52.037 -0.004 0.000 0.628 71 A CB -0.526 18.469 19.000 -0.009 0.000 0.814 71 A HN 0.371 nan 8.150 nan 0.000 0.444 72 M N -0.299 119.308 119.600 0.012 0.000 2.108 72 M HA -0.171 4.315 4.480 0.010 0.000 0.261 72 M C 2.218 178.531 176.300 0.023 0.000 1.066 72 M CA 1.938 57.250 55.300 0.020 0.000 1.107 72 M CB -0.268 32.351 32.600 0.032 0.000 1.356 72 M HN 0.408 nan 8.290 nan 0.000 0.406 73 A N 0.279 123.114 122.820 0.025 0.000 1.898 73 A HA -0.166 4.161 4.320 0.010 0.000 0.216 73 A C 1.629 179.218 177.584 0.009 0.000 1.181 73 A CA 1.908 53.959 52.037 0.024 0.000 0.620 73 A CB -0.810 18.206 19.000 0.028 0.000 0.819 73 A HN 0.586 nan 8.150 nan 0.000 0.442 74 D N -0.581 119.818 120.400 -0.001 0.000 2.144 74 D HA -0.141 4.505 4.640 0.010 0.000 0.199 74 D C 2.074 178.361 176.300 -0.023 0.000 0.984 74 D CA 1.456 55.447 54.000 -0.014 0.000 0.834 74 D CB -0.267 40.522 40.800 -0.017 0.000 0.955 74 D HN 0.389 nan 8.370 nan 0.000 0.465 75 R N 0.692 121.178 120.500 -0.023 0.000 2.081 75 R HA -0.067 4.279 4.340 0.010 0.000 0.235 75 R C 2.044 178.309 176.300 -0.059 0.000 1.131 75 R CA 1.698 57.772 56.100 -0.044 0.000 0.960 75 R CB -0.852 29.427 30.300 -0.035 0.000 0.856 75 R HN 0.036 nan 8.270 nan 0.000 0.436 76 T N 1.396 115.944 114.554 -0.010 0.000 2.684 76 T HA -0.155 4.201 4.350 0.010 0.000 0.267 76 T C 1.594 176.313 174.700 0.031 0.000 1.036 76 T CA 1.446 63.571 62.100 0.041 0.000 1.148 76 T CB -0.388 68.538 68.868 0.097 0.000 0.863 76 T HN 0.180 nan 8.240 nan 0.000 0.436 77 L N 1.363 122.594 121.223 0.013 0.000 2.046 77 L HA 0.071 4.417 4.340 0.010 0.000 0.208 77 L C 2.592 179.451 176.870 -0.020 0.000 1.077 77 L CA 1.896 56.740 54.840 0.007 0.000 0.747 77 L CB -0.983 41.072 42.059 -0.007 0.000 0.896 77 L HN 0.231 nan 8.230 nan 0.000 0.432 78 A N -1.053 121.738 122.820 -0.049 0.000 1.930 78 A HA -0.205 4.121 4.320 0.010 0.000 0.217 78 A C 2.245 179.756 177.584 -0.122 0.000 1.175 78 A CA 1.639 53.634 52.037 -0.070 0.000 0.627 78 A CB -0.569 18.390 19.000 -0.069 0.000 0.815 78 A HN 0.544 nan 8.150 nan 0.000 0.443 79 E N -1.162 118.910 120.200 -0.213 0.000 2.051 79 E HA -0.028 4.328 4.350 0.010 0.000 0.189 79 E C 0.867 177.191 176.600 -0.461 0.000 0.979 79 E CA 1.269 57.400 56.400 -0.447 0.000 0.803 79 E CB -0.195 29.055 29.700 -0.750 0.000 0.761 79 E HN 0.509 nan 8.360 nan 0.000 0.451 80 F N -1.423 118.520 119.950 -0.012 0.000 2.682 80 F HA 0.421 4.953 4.527 0.009 0.000 0.308 80 F C 1.501 177.289 175.800 -0.020 0.000 1.093 80 F CA 0.305 58.297 58.000 -0.013 0.000 1.244 80 F CB 1.111 40.103 39.000 -0.013 0.000 1.052 80 F HN 0.214 nan 8.300 nan 0.000 0.573 81 G N 0.181 109.046 108.800 0.108 0.000 2.179 81 G HA2 0.016 3.982 3.960 0.010 0.000 0.260 81 G HA3 0.016 3.982 3.960 0.010 0.000 0.260 81 G C 0.543 175.466 174.900 0.037 0.000 0.977 81 G CA 0.029 45.162 45.100 0.055 0.000 0.641 81 G HN 0.938 nan 8.290 nan 0.000 0.533 82 G N -1.250 107.582 108.800 0.053 0.000 2.451 82 G HA2 0.618 4.584 3.960 0.010 0.000 0.292 82 G HA3 0.618 4.584 3.960 0.010 0.000 0.292 82 G C -1.546 173.359 174.900 0.009 0.000 1.427 82 G CA -0.378 44.728 45.100 0.010 0.000 0.792 82 G HN 0.848 nan 8.290 nan 0.000 0.498 83 I N 0.694 121.244 120.570 -0.034 0.000 2.499 83 I HA 0.362 4.538 4.170 0.010 0.000 0.288 83 I C -0.498 175.538 176.117 -0.136 0.000 1.048 83 I CA -0.789 60.478 61.300 -0.056 0.000 1.062 83 I CB 2.419 40.407 38.000 -0.020 0.000 1.238 83 I HN 0.495 nan 8.210 nan 0.000 0.426 84 D N 3.847 124.091 120.400 -0.261 0.000 2.525 84 D HA 0.099 4.745 4.640 0.010 0.000 0.248 84 D C -0.539 175.458 176.300 -0.505 0.000 1.000 84 D CA 1.195 54.889 54.000 -0.511 0.000 0.923 84 D CB 0.780 41.032 40.800 -0.914 0.000 1.101 84 D HN 0.271 nan 8.370 nan 0.000 0.493 85 Y N 0.170 120.435 120.300 -0.059 0.000 2.512 85 Y HA 0.551 5.108 4.550 0.011 0.000 0.348 85 Y C -0.589 175.265 175.900 -0.077 0.000 0.990 85 Y CA -1.282 56.763 58.100 -0.091 0.000 1.033 85 Y CB 1.893 40.255 38.460 -0.163 0.000 1.259 85 Y HN -0.254 nan 8.280 nan 0.000 0.461 86 L N 2.586 123.865 121.223 0.094 0.000 2.438 86 L HA 0.818 5.164 4.340 0.010 0.000 0.270 86 L C -1.752 175.100 176.870 -0.030 0.000 0.972 86 L CA -0.677 54.180 54.840 0.028 0.000 0.831 86 L CB 1.856 43.933 42.059 0.029 0.000 1.273 86 L HN 0.402 nan 8.230 nan 0.000 0.405 87 V N 4.857 124.738 119.914 -0.054 0.000 2.334 87 V HA 0.467 4.593 4.120 0.010 0.000 0.281 87 V C -0.218 175.852 176.094 -0.041 0.000 1.016 87 V CA -0.703 61.534 62.300 -0.105 0.000 0.832 87 V CB 1.174 32.881 31.823 -0.193 0.000 0.999 87 V HN 0.719 nan 8.190 nan 0.000 0.439 88 N N 4.111 122.787 118.700 -0.041 0.000 2.482 88 N HA 0.135 4.881 4.740 0.010 0.000 0.242 88 N C 0.546 176.057 175.510 0.001 0.000 1.100 88 N CA 0.130 53.169 53.050 -0.018 0.000 0.946 88 N CB 0.892 39.358 38.487 -0.034 0.000 1.227 88 N HN 0.767 nan 8.380 nan 0.000 0.508 89 N N 0.889 119.609 118.700 0.033 0.000 2.166 89 N HA 0.094 4.840 4.740 0.010 0.000 0.213 89 N C -0.091 175.436 175.510 0.028 0.000 1.222 89 N CA -0.328 52.760 53.050 0.063 0.000 0.900 89 N CB 0.477 39.056 38.487 0.154 0.000 1.055 89 N HN 0.436 nan 8.380 nan 0.000 0.515 90 A N 0.711 123.539 122.820 0.013 0.000 2.587 90 A HA 0.474 4.800 4.320 0.010 0.000 0.235 90 A C 0.139 177.702 177.584 -0.035 0.000 1.044 90 A CA 0.690 52.725 52.037 -0.003 0.000 0.754 90 A CB -0.287 18.713 19.000 -0.001 0.000 0.968 90 A HN 0.440 nan 8.150 nan 0.000 0.509 91 A N 2.515 125.313 122.820 -0.038 0.000 2.594 91 A HA 0.619 4.945 4.320 0.010 0.000 0.296 91 A C -0.681 176.875 177.584 -0.046 0.000 1.061 91 A CA -0.551 51.441 52.037 -0.076 0.000 0.689 91 A CB 0.763 19.728 19.000 -0.058 0.000 1.280 91 A HN 0.777 nan 8.150 nan 0.000 0.406 92 I N 1.573 122.093 120.570 -0.083 0.000 2.385 92 I HA 0.415 4.592 4.170 0.010 0.000 0.294 92 I C 0.747 176.955 176.117 0.151 0.000 0.988 92 I CA -0.217 61.102 61.300 0.031 0.000 1.265 92 I CB 1.296 39.302 38.000 0.009 0.000 1.388 92 I HN 0.763 nan 8.210 nan 0.000 0.480 93 F N 4.889 124.953 119.950 0.190 0.000 2.670 93 F HA 0.515 5.048 4.527 0.010 0.000 0.345 93 F C 0.791 176.790 175.800 0.332 0.000 1.303 93 F CA -0.635 57.495 58.000 0.216 0.000 1.172 93 F CB -0.925 38.163 39.000 0.146 0.000 1.602 93 F HN 0.609 nan 8.300 nan 0.000 0.679 94 G N 0.439 109.535 108.800 0.494 0.000 2.372 94 G HA2 0.604 4.570 3.960 0.010 0.000 0.323 94 G HA3 0.604 4.570 3.960 0.010 0.000 0.323 94 G C 0.441 175.489 174.900 0.248 0.000 1.152 94 G CA 0.175 45.531 45.100 0.427 0.000 0.906 94 G HN 1.134 nan 8.290 nan 0.000 0.460 95 G N 0.216 109.079 108.800 0.105 0.000 3.190 95 G HA2 0.458 4.424 3.960 0.010 0.000 0.191 95 G HA3 0.458 4.424 3.960 0.010 0.000 0.191 95 G C 1.617 176.546 174.900 0.047 0.000 1.523 95 G CA 0.859 46.010 45.100 0.085 0.000 0.842 95 G HN 1.072 nan 8.290 nan 0.000 0.782 96 M N 1.728 121.369 119.600 0.069 0.000 2.539 96 M HA 0.152 4.638 4.480 0.010 0.000 0.261 96 M C 2.070 178.479 176.300 0.182 0.000 1.069 96 M CA 2.436 57.792 55.300 0.094 0.000 1.081 96 M CB -1.583 31.090 32.600 0.121 0.000 1.412 96 M HN 0.611 nan 8.290 nan 0.000 0.482 97 K N -0.280 120.205 120.400 0.141 0.000 2.365 97 K HA 0.017 4.343 4.320 0.010 0.000 0.199 97 K C 1.289 177.988 176.600 0.165 0.000 1.045 97 K CA 1.304 57.704 56.287 0.190 0.000 0.962 97 K CB -0.546 31.959 32.500 0.008 0.000 0.759 97 K HN 0.544 nan 8.250 nan 0.000 0.469 98 L N 2.017 123.256 121.223 0.027 0.000 2.552 98 L HA -0.029 4.317 4.340 0.010 0.000 0.227 98 L C 0.855 177.703 176.870 -0.037 0.000 1.146 98 L CA 0.991 55.821 54.840 -0.018 0.000 0.858 98 L CB -0.168 41.815 42.059 -0.126 0.000 0.969 98 L HN 0.070 nan 8.230 nan 0.000 0.451 99 D N -0.632 119.703 120.400 -0.108 0.000 2.363 99 D HA -0.042 4.604 4.640 0.010 0.000 0.220 99 D C 0.290 176.226 176.300 -0.607 0.000 0.994 99 D CA 0.904 54.673 54.000 -0.385 0.000 0.890 99 D CB 0.058 40.510 40.800 -0.581 0.000 0.906 99 D HN 0.251 nan 8.370 nan 0.000 0.530 100 F N 0.316 120.251 119.950 -0.025 0.000 2.627 100 F HA 0.295 4.827 4.527 0.010 0.000 0.329 100 F C 1.366 177.143 175.800 -0.039 0.000 1.378 100 F CA -0.391 57.591 58.000 -0.030 0.000 1.134 100 F CB 0.106 39.086 39.000 -0.033 0.000 1.229 100 F HN -0.219 nan 8.300 nan 0.000 0.537 101 L N -0.146 121.100 121.223 0.039 0.000 2.187 101 L HA -0.209 4.137 4.340 0.010 0.000 0.213 101 L C 2.094 178.937 176.870 -0.044 0.000 1.100 101 L CA 1.333 56.156 54.840 -0.028 0.000 0.765 101 L CB -0.324 41.693 42.059 -0.070 0.000 0.904 101 L HN 0.494 nan 8.230 nan 0.000 0.437 102 L N -0.580 120.644 121.223 0.002 0.000 2.275 102 L HA -0.123 4.223 4.340 0.010 0.000 0.215 102 L C 2.199 179.076 176.870 0.011 0.000 1.119 102 L CA 1.593 56.432 54.840 -0.001 0.000 0.790 102 L CB -0.503 41.566 42.059 0.016 0.000 0.919 102 L HN 0.454 nan 8.230 nan 0.000 0.443 103 T N -4.423 110.158 114.554 0.044 0.000 2.975 103 T HA 0.215 4.571 4.350 0.010 0.000 0.261 103 T C 0.678 175.388 174.700 0.017 0.000 0.984 103 T CA -0.358 61.758 62.100 0.025 0.000 0.911 103 T CB 0.147 69.028 68.868 0.021 0.000 1.127 103 T HN 0.031 nan 8.240 nan 0.000 0.514 104 I N 3.204 123.800 120.570 0.042 0.000 2.880 104 I HA 0.046 4.222 4.170 0.010 0.000 0.296 104 I C 0.137 176.291 176.117 0.061 0.000 1.220 104 I CA 0.034 61.368 61.300 0.056 0.000 1.435 104 I CB 0.524 38.592 38.000 0.114 0.000 1.339 104 I HN 0.225 nan 8.210 nan 0.000 0.583 105 D N 8.758 129.207 120.400 0.081 0.000 2.450 105 D HA 0.068 4.715 4.640 0.010 0.000 0.247 105 D C -1.733 174.673 176.300 0.176 0.000 1.162 105 D CA -1.036 53.027 54.000 0.105 0.000 0.879 105 D CB 1.173 42.037 40.800 0.106 0.000 1.163 105 D HN 0.257 nan 8.370 nan 0.000 0.472 106 P HA -0.176 nan 4.420 nan 0.000 0.215 106 P C 0.978 178.408 177.300 0.215 0.000 1.157 106 P CA 0.981 64.173 63.100 0.152 0.000 0.874 106 P CB 0.185 31.939 31.700 0.089 0.000 0.790 107 E N -1.640 118.663 120.200 0.171 0.000 2.110 107 E HA -0.194 4.162 4.350 0.010 0.000 0.193 107 E C 2.042 178.751 176.600 0.180 0.000 0.988 107 E CA 1.039 57.532 56.400 0.153 0.000 0.804 107 E CB -0.874 28.896 29.700 0.117 0.000 0.745 107 E HN 0.388 nan 8.360 nan 0.000 0.458 108 Y N 0.141 120.517 120.300 0.126 0.000 2.200 108 Y HA -0.302 4.255 4.550 0.011 0.000 0.290 108 Y C 2.358 178.371 175.900 0.189 0.000 1.137 108 Y CA 1.731 59.913 58.100 0.137 0.000 1.163 108 Y CB -0.417 38.110 38.460 0.111 0.000 0.988 108 Y HN 0.063 nan 8.280 nan 0.000 0.518 109 Y N 1.150 121.571 120.300 0.202 0.000 2.128 109 Y HA -0.294 4.263 4.550 0.011 0.000 0.284 109 Y C 2.232 178.195 175.900 0.104 0.000 1.154 109 Y CA 2.388 60.572 58.100 0.139 0.000 1.149 109 Y CB -0.399 38.132 38.460 0.119 0.000 0.976 109 Y HN 0.039 nan 8.280 nan 0.000 0.505 110 K N 0.142 120.622 120.400 0.133 0.000 2.057 110 K HA -0.178 4.148 4.320 0.010 0.000 0.207 110 K C 2.510 179.082 176.600 -0.047 0.000 1.049 110 K CA 2.089 58.396 56.287 0.033 0.000 0.931 110 K CB -0.332 32.239 32.500 0.117 0.000 0.714 110 K HN 0.319 nan 8.250 nan 0.000 0.440 111 K N 1.044 121.407 120.400 -0.061 0.000 2.057 111 K HA -0.170 4.156 4.320 0.010 0.000 0.207 111 K C 1.799 178.294 176.600 -0.176 0.000 1.049 111 K CA 1.773 57.994 56.287 -0.111 0.000 0.931 111 K CB -1.324 31.096 32.500 -0.135 0.000 0.714 111 K HN 0.244 nan 8.250 nan 0.000 0.440 112 F N 1.032 120.726 119.950 -0.428 0.000 2.069 112 F HA -0.219 4.315 4.527 0.011 0.000 0.298 112 F C 2.290 177.935 175.800 -0.259 0.000 1.113 112 F CA 2.183 59.952 58.000 -0.386 0.000 1.214 112 F CB -0.040 38.715 39.000 -0.409 0.000 0.978 112 F HN 0.076 nan 8.300 nan 0.000 0.474 113 M N -0.383 119.138 119.600 -0.132 0.000 2.175 113 M HA -0.151 4.335 4.480 0.010 0.000 0.264 113 M C 2.552 178.742 176.300 -0.185 0.000 1.063 113 M CA 1.570 56.756 55.300 -0.190 0.000 1.119 113 M CB -1.753 30.721 32.600 -0.210 0.000 1.377 113 M HN 0.336 nan 8.290 nan 0.000 0.415 114 S N 0.425 116.051 115.700 -0.124 0.000 2.343 114 S HA -0.093 4.383 4.470 0.010 0.000 0.219 114 S C 2.041 176.599 174.600 -0.070 0.000 1.033 114 S CA 1.468 59.645 58.200 -0.037 0.000 1.014 114 S CB -0.201 63.019 63.200 0.033 0.000 0.915 114 S HN 0.229 nan 8.310 nan 0.000 0.435 115 V N 3.093 122.932 119.914 -0.126 0.000 2.255 115 V HA -0.170 3.956 4.120 0.010 0.000 0.247 115 V C 2.406 178.380 176.094 -0.201 0.000 1.051 115 V CA 2.112 64.332 62.300 -0.134 0.000 1.018 115 V CB -0.838 30.891 31.823 -0.158 0.000 0.641 115 V HN 0.534 nan 8.190 nan 0.000 0.445 116 N N -0.364 118.131 118.700 -0.343 0.000 2.331 116 N HA 0.002 4.748 4.740 0.010 0.000 0.180 116 N C 1.655 177.021 175.510 -0.239 0.000 1.019 116 N CA 1.194 54.035 53.050 -0.349 0.000 0.881 116 N CB 0.086 38.208 38.487 -0.609 0.000 0.972 116 N HN 0.428 nan 8.380 nan 0.000 0.435 117 L N -0.089 121.002 121.223 -0.219 0.000 2.388 117 L HA 0.113 4.459 4.340 0.010 0.000 0.209 117 L C 0.944 177.679 176.870 -0.224 0.000 1.061 117 L CA 0.524 55.256 54.840 -0.180 0.000 0.834 117 L CB 0.076 42.049 42.059 -0.143 0.000 1.029 117 L HN -0.161 nan 8.230 nan 0.000 0.473 118 D N 0.049 120.302 120.400 -0.245 0.000 2.366 118 D HA 0.026 4.672 4.640 0.010 0.000 0.205 118 D C 2.066 178.067 176.300 -0.498 0.000 1.022 118 D CA 0.894 54.621 54.000 -0.455 0.000 0.868 118 D CB 0.087 40.691 40.800 -0.326 0.000 0.953 118 D HN 0.193 nan 8.370 nan 0.000 0.514 119 G N 1.501 110.181 108.800 -0.199 0.000 2.476 119 G HA2 -0.294 3.673 3.960 0.010 0.000 0.218 119 G HA3 -0.294 3.673 3.960 0.010 0.000 0.218 119 G C 1.704 176.542 174.900 -0.104 0.000 1.164 119 G CA 1.347 46.406 45.100 -0.069 0.000 0.768 119 G HN 0.382 nan 8.290 nan 0.000 0.560 120 A N 0.123 122.851 122.820 -0.154 0.000 1.933 120 A HA 0.099 4.425 4.320 0.010 0.000 0.218 120 A C 2.348 179.829 177.584 -0.171 0.000 1.175 120 A CA 1.720 53.680 52.037 -0.128 0.000 0.628 120 A CB -0.373 18.554 19.000 -0.121 0.000 0.814 120 A HN 0.466 nan 8.150 nan 0.000 0.444 121 L N -1.025 119.997 121.223 -0.335 0.000 1.994 121 L HA -0.092 4.254 4.340 0.010 0.000 0.208 121 L C 2.228 178.955 176.870 -0.238 0.000 1.071 121 L CA 1.922 56.508 54.840 -0.423 0.000 0.745 121 L CB -1.008 40.579 42.059 -0.786 0.000 0.892 121 L HN 0.618 nan 8.230 nan 0.000 0.431 122 W N -1.634 119.655 121.300 -0.018 0.000 2.388 122 W HA -0.144 4.518 4.660 0.004 0.000 0.294 122 W C 2.698 179.224 176.519 0.012 0.000 1.212 122 W CA 0.500 57.843 57.345 -0.003 0.000 1.271 122 W CB -0.915 28.540 29.460 -0.008 0.000 1.126 122 W HN 0.201 nan 8.180 nan 0.000 0.535 123 C N -0.255 119.158 119.300 0.188 0.000 2.440 123 C HA -0.141 4.326 4.460 0.010 0.000 0.278 123 C C 2.632 177.683 174.990 0.102 0.000 1.295 123 C CA 1.601 60.691 59.018 0.121 0.000 1.738 123 C CB -1.333 26.450 27.740 0.072 0.000 1.987 123 C HN 0.339 nan 8.230 nan 0.000 0.492 124 T N 0.571 115.162 114.554 0.062 0.000 2.708 124 T HA -0.161 4.196 4.350 0.010 0.000 0.266 124 T C 1.973 176.766 174.700 0.155 0.000 1.037 124 T CA 1.258 63.392 62.100 0.058 0.000 1.146 124 T CB -0.255 68.593 68.868 -0.032 0.000 0.865 124 T HN 0.538 nan 8.240 nan 0.000 0.435 125 R N 0.958 121.554 120.500 0.160 0.000 2.105 125 R HA -0.025 4.321 4.340 0.010 0.000 0.239 125 R C 2.678 179.187 176.300 0.349 0.000 1.135 125 R CA 1.323 57.608 56.100 0.309 0.000 0.967 125 R CB -0.408 30.061 30.300 0.282 0.000 0.861 125 R HN 0.359 nan 8.270 nan 0.000 0.442 126 A N 0.395 123.348 122.820 0.221 0.000 2.015 126 A HA -0.079 4.247 4.320 0.010 0.000 0.219 126 A C 2.097 179.741 177.584 0.100 0.000 1.163 126 A CA 1.525 53.646 52.037 0.139 0.000 0.646 126 A CB -0.098 18.968 19.000 0.111 0.000 0.806 126 A HN 0.282 nan 8.150 nan 0.000 0.448 127 V N -3.444 116.549 119.914 0.132 0.000 3.635 127 V HA 0.077 4.203 4.120 0.010 0.000 0.266 127 V C 2.011 178.152 176.094 0.079 0.000 1.316 127 V CA 0.711 63.058 62.300 0.079 0.000 1.060 127 V CB -1.369 30.496 31.823 0.070 0.000 0.820 127 V HN 0.630 nan 8.190 nan 0.000 0.447 128 Y N 1.669 121.974 120.300 0.007 0.000 2.293 128 Y HA 0.155 4.705 4.550 -0.000 0.000 0.291 128 Y C 2.184 178.081 175.900 -0.004 0.000 1.137 128 Y CA 1.665 59.764 58.100 -0.001 0.000 1.202 128 Y CB -0.516 37.946 38.460 0.002 0.000 0.990 128 Y HN 0.133 nan 8.280 nan 0.000 0.537 129 K N 0.529 120.557 120.400 -0.620 0.000 2.103 129 K HA -0.073 4.253 4.320 0.010 0.000 0.204 129 K C 1.890 178.367 176.600 -0.205 0.000 1.052 129 K CA 1.370 57.372 56.287 -0.476 0.000 0.945 129 K CB -0.050 32.139 32.500 -0.518 0.000 0.722 129 K HN 0.199 nan 8.250 nan 0.000 0.443 130 K N 0.786 121.099 120.400 -0.144 0.000 2.057 130 K HA -0.031 4.295 4.320 0.010 0.000 0.207 130 K C 1.963 178.525 176.600 -0.064 0.000 1.049 130 K CA 1.428 57.666 56.287 -0.081 0.000 0.931 130 K CB -0.027 32.442 32.500 -0.052 0.000 0.714 130 K HN 0.065 nan 8.250 nan 0.000 0.440 131 M N 0.109 119.680 119.600 -0.048 0.000 2.159 131 M HA -0.169 4.317 4.480 0.010 0.000 0.263 131 M C 1.877 178.155 176.300 -0.037 0.000 1.063 131 M CA 1.599 56.876 55.300 -0.038 0.000 1.110 131 M CB -0.490 32.108 32.600 -0.003 0.000 1.374 131 M HN 0.148 nan 8.290 nan 0.000 0.411 132 T N 0.523 115.056 114.554 -0.036 0.000 2.746 132 T HA -0.135 4.221 4.350 0.010 0.000 0.267 132 T C 1.726 176.401 174.700 -0.041 0.000 1.039 132 T CA 1.179 63.261 62.100 -0.031 0.000 1.142 132 T CB -0.188 68.659 68.868 -0.035 0.000 0.866 132 T HN 0.393 nan 8.240 nan 0.000 0.444 133 K N 0.569 120.937 120.400 -0.053 0.000 2.209 133 K HA 0.019 4.345 4.320 0.010 0.000 0.204 133 K C 2.365 178.939 176.600 -0.043 0.000 1.048 133 K CA 0.667 56.926 56.287 -0.047 0.000 0.940 133 K CB -0.002 32.468 32.500 -0.050 0.000 0.729 133 K HN 0.092 nan 8.250 nan 0.000 0.451 134 R N -0.378 120.093 120.500 -0.049 0.000 2.276 134 R HA -0.001 4.345 4.340 0.010 0.000 0.203 134 R C 1.077 177.347 176.300 -0.050 0.000 1.017 134 R CA 0.878 56.946 56.100 -0.054 0.000 1.010 134 R CB 0.279 30.535 30.300 -0.074 0.000 0.900 134 R HN 0.474 nan 8.270 nan 0.000 0.469 135 G N -0.143 108.632 108.800 -0.042 0.000 2.134 135 G HA2 -0.157 3.809 3.960 0.010 0.000 0.209 135 G HA3 -0.157 3.809 3.960 0.010 0.000 0.209 135 G C 0.344 175.222 174.900 -0.037 0.000 0.993 135 G CA 0.211 45.289 45.100 -0.037 0.000 0.669 135 G HN 0.767 nan 8.290 nan 0.000 0.519 136 G N -2.205 106.573 108.800 -0.037 0.000 2.334 136 G HA2 0.664 4.630 3.960 0.010 0.000 0.315 136 G HA3 0.664 4.630 3.960 0.010 0.000 0.315 136 G C 0.258 175.134 174.900 -0.040 0.000 1.284 136 G CA 1.014 46.097 45.100 -0.029 0.000 0.985 136 G HN 2.442 nan 8.290 nan 0.000 0.504 137 G N -1.826 106.965 108.800 -0.016 0.000 2.349 137 G HA2 0.885 4.851 3.960 0.010 0.000 0.294 137 G HA3 0.885 4.851 3.960 0.010 0.000 0.294 137 G C -0.942 173.999 174.900 0.068 0.000 1.380 137 G CA 0.935 46.031 45.100 -0.007 0.000 0.811 137 G HN 2.397 nan 8.290 nan 0.000 0.519 138 A N -0.455 122.462 122.820 0.161 0.000 2.449 138 A HA 0.866 5.193 4.320 0.010 0.000 0.302 138 A C -1.014 176.624 177.584 0.090 0.000 1.048 138 A CA -0.551 51.562 52.037 0.127 0.000 0.708 138 A CB 1.220 20.297 19.000 0.129 0.000 1.274 138 A HN 0.916 nan 8.150 nan 0.000 0.410 139 I N 1.623 122.199 120.570 0.009 0.000 2.545 139 I HA 0.535 4.711 4.170 0.010 0.000 0.292 139 I C -0.988 175.087 176.117 -0.070 0.000 1.040 139 I CA -1.060 60.227 61.300 -0.021 0.000 1.068 139 I CB 2.296 40.290 38.000 -0.011 0.000 1.251 139 I HN 0.319 nan 8.210 nan 0.000 0.424 140 V N 4.929 124.778 119.914 -0.108 0.000 2.487 140 V HA 0.415 4.541 4.120 0.010 0.000 0.298 140 V C -0.576 175.454 176.094 -0.107 0.000 1.028 140 V CA -0.765 61.453 62.300 -0.137 0.000 0.860 140 V CB 1.879 33.556 31.823 -0.242 0.000 0.991 140 V HN 0.625 nan 8.190 nan 0.000 0.427 141 N N 3.468 122.126 118.700 -0.069 0.000 2.408 141 N HA 0.329 5.075 4.740 0.010 0.000 0.280 141 N C -0.455 175.039 175.510 -0.026 0.000 1.002 141 N CA -0.538 52.483 53.050 -0.048 0.000 0.907 141 N CB 1.753 40.215 38.487 -0.043 0.000 1.161 141 N HN 0.552 nan 8.380 nan 0.000 0.488 142 Q N 1.197 120.992 119.800 -0.008 0.000 2.323 142 Q HA 0.224 4.570 4.340 0.010 0.000 0.257 142 Q C 0.023 176.031 176.000 0.013 0.000 1.022 142 Q CA 0.146 55.967 55.803 0.030 0.000 0.919 142 Q CB 0.864 29.649 28.738 0.077 0.000 1.220 142 Q HN 0.487 nan 8.270 nan 0.000 0.427 160 G N -0.747 108.050 108.800 -0.005 0.000 2.625 160 G HA2 0.179 4.145 3.960 0.010 0.000 0.214 160 G HA3 0.179 4.145 3.960 0.010 0.000 0.214 160 G C 1.170 176.051 174.900 -0.032 0.000 1.132 160 G CA 1.501 46.592 45.100 -0.016 0.000 0.782 160 G HN 1.950 nan 8.290 nan 0.000 0.538 161 I N 0.651 121.198 120.570 -0.038 0.000 2.953 161 I HA -0.003 4.173 4.170 0.010 0.000 0.271 161 I C 2.439 178.533 176.117 -0.038 0.000 1.286 161 I CA 2.150 63.418 61.300 -0.054 0.000 1.449 161 I CB -2.111 35.853 38.000 -0.060 0.000 1.086 161 I HN 0.503 nan 8.210 nan 0.000 0.483 162 N N 0.949 119.635 118.700 -0.022 0.000 2.171 162 N HA 0.024 4.771 4.740 0.010 0.000 0.184 162 N C 2.484 177.982 175.510 -0.020 0.000 1.021 162 N CA 1.571 54.614 53.050 -0.012 0.000 0.854 162 N CB -1.214 37.270 38.487 -0.004 0.000 0.994 162 N HN 0.755 nan 8.380 nan 0.000 0.426 163 G N 0.142 108.927 108.800 -0.026 0.000 2.422 163 G HA2 -0.031 3.935 3.960 0.010 0.000 0.218 163 G HA3 -0.031 3.935 3.960 0.010 0.000 0.218 163 G C 1.605 176.478 174.900 -0.044 0.000 1.146 163 G CA 1.111 46.193 45.100 -0.030 0.000 0.769 163 G HN 0.508 nan 8.290 nan 0.000 0.547 164 L N 1.026 122.213 121.223 -0.059 0.000 2.042 164 L HA -0.042 4.304 4.340 0.010 0.000 0.210 164 L C 2.914 179.740 176.870 -0.073 0.000 1.076 164 L CA 2.566 57.356 54.840 -0.083 0.000 0.749 164 L CB -0.915 41.077 42.059 -0.112 0.000 0.893 164 L HN 0.181 nan 8.230 nan 0.000 0.432 165 T N -0.884 113.638 114.554 -0.053 0.000 2.746 165 T HA -0.212 4.144 4.350 0.010 0.000 0.267 165 T C 1.822 176.506 174.700 -0.028 0.000 1.039 165 T CA 1.718 63.796 62.100 -0.037 0.000 1.142 165 T CB -0.174 68.686 68.868 -0.013 0.000 0.866 165 T HN 0.475 nan 8.240 nan 0.000 0.444 166 Q N 0.445 120.231 119.800 -0.023 0.000 2.050 166 Q HA -0.191 4.155 4.340 0.010 0.000 0.202 166 Q C 2.518 178.501 176.000 -0.027 0.000 0.980 166 Q CA 1.586 57.379 55.803 -0.017 0.000 0.840 166 Q CB -0.192 28.537 28.738 -0.015 0.000 0.898 166 Q HN 0.439 nan 8.270 nan 0.000 0.424 167 Q N 1.008 120.784 119.800 -0.040 0.000 2.020 167 Q HA -0.142 4.204 4.340 0.010 0.000 0.202 167 Q C 1.873 177.836 176.000 -0.062 0.000 0.982 167 Q CA 1.474 57.248 55.803 -0.049 0.000 0.838 167 Q CB -0.299 28.404 28.738 -0.057 0.000 0.899 167 Q HN 0.376 nan 8.270 nan 0.000 0.423 168 L N 0.099 121.276 121.223 -0.078 0.000 2.083 168 L HA -0.172 4.174 4.340 0.010 0.000 0.209 168 L C 2.630 179.455 176.870 -0.076 0.000 1.083 168 L CA 1.349 56.130 54.840 -0.099 0.000 0.752 168 L CB -0.721 41.272 42.059 -0.111 0.000 0.899 168 L HN 0.333 nan 8.230 nan 0.000 0.433 169 S N -0.079 115.593 115.700 -0.048 0.000 2.370 169 S HA -0.254 4.222 4.470 0.010 0.000 0.226 169 S C 2.476 177.060 174.600 -0.025 0.000 1.033 169 S CA 1.790 59.974 58.200 -0.027 0.000 1.011 169 S CB -0.102 63.094 63.200 -0.007 0.000 0.852 169 S HN 0.480 nan 8.310 nan 0.000 0.457 170 R N 0.923 121.407 120.500 -0.028 0.000 2.090 170 R HA 0.132 4.478 4.340 0.010 0.000 0.228 170 R C 2.023 178.305 176.300 -0.031 0.000 1.110 170 R CA 1.701 57.788 56.100 -0.022 0.000 0.973 170 R CB -1.419 28.869 30.300 -0.020 0.000 0.869 170 R HN 0.762 nan 8.270 nan 0.000 0.440 171 E N 0.379 120.547 120.200 -0.053 0.000 2.208 171 E HA 0.026 4.383 4.350 0.010 0.000 0.193 171 E C 1.670 178.228 176.600 -0.071 0.000 0.988 171 E CA 0.926 57.285 56.400 -0.069 0.000 0.828 171 E CB 0.008 29.642 29.700 -0.110 0.000 0.763 171 E HN 0.492 nan 8.360 nan 0.000 0.478 172 L N 0.781 121.963 121.223 -0.068 0.000 2.612 172 L HA 0.112 4.458 4.340 0.010 0.000 0.230 172 L C 1.215 178.086 176.870 0.002 0.000 1.140 172 L CA -0.548 54.270 54.840 -0.036 0.000 0.896 172 L CB -0.064 41.971 42.059 -0.039 0.000 1.065 172 L HN -0.023 nan 8.230 nan 0.000 0.447 173 G N -0.808 107.989 108.800 -0.004 0.000 2.491 173 G HA2 0.339 4.305 3.960 0.010 0.000 0.238 173 G HA3 0.339 4.305 3.960 0.010 0.000 0.238 173 G C 1.071 175.977 174.900 0.009 0.000 1.277 173 G CA 0.343 45.443 45.100 0.001 0.000 0.851 173 G HN 0.372 nan 8.290 nan 0.000 0.573 174 G N 1.075 109.877 108.800 0.003 0.000 2.159 174 G HA2 -0.277 3.689 3.960 0.010 0.000 0.256 174 G HA3 -0.277 3.689 3.960 0.010 0.000 0.256 174 G C 1.069 175.974 174.900 0.008 0.000 0.977 174 G CA 0.645 45.747 45.100 0.004 0.000 0.652 174 G HN 0.810 nan 8.290 nan 0.000 0.531 175 R N -0.381 120.128 120.500 0.014 0.000 2.437 175 R HA 0.229 4.575 4.340 0.010 0.000 0.257 175 R C 1.197 177.499 176.300 0.004 0.000 0.927 175 R CA 0.153 56.266 56.100 0.021 0.000 1.078 175 R CB 0.198 30.534 30.300 0.060 0.000 1.161 175 R HN 0.296 nan 8.270 nan 0.000 0.529 176 N N 1.376 120.070 118.700 -0.010 0.000 2.721 176 N HA -0.191 4.556 4.740 0.010 0.000 0.249 176 N C -1.154 174.348 175.510 -0.013 0.000 1.072 176 N CA 0.635 53.670 53.050 -0.025 0.000 0.710 176 N CB -0.983 37.483 38.487 -0.036 0.000 0.993 176 N HN 0.301 nan 8.380 nan 0.000 0.547 177 I N 0.784 121.356 120.570 0.002 0.000 2.378 177 I HA 0.315 4.491 4.170 0.010 0.000 0.291 177 I C 0.604 176.723 176.117 0.004 0.000 0.992 177 I CA -0.683 60.626 61.300 0.014 0.000 1.154 177 I CB 1.433 39.457 38.000 0.040 0.000 1.315 177 I HN -0.011 nan 8.210 nan 0.000 0.448 178 R N 6.167 126.669 120.500 0.003 0.000 2.474 178 R HA 0.725 5.071 4.340 0.010 0.000 0.295 178 R C -0.922 175.376 176.300 -0.003 0.000 0.980 178 R CA -0.802 55.296 56.100 -0.003 0.000 0.934 178 R CB 2.557 32.847 30.300 -0.016 0.000 1.101 178 R HN 0.558 nan 8.270 nan 0.000 0.469 179 I N 2.188 122.757 120.570 -0.002 0.000 2.534 179 I HA 0.362 4.538 4.170 0.010 0.000 0.288 179 I C -1.411 174.712 176.117 0.010 0.000 1.077 179 I CA -0.537 60.758 61.300 -0.009 0.000 1.051 179 I CB 1.488 39.476 38.000 -0.021 0.000 1.234 179 I HN 0.639 nan 8.210 nan 0.000 0.425 180 N N 5.076 123.780 118.700 0.007 0.000 2.571 180 N HA 0.774 5.520 4.740 0.010 0.000 0.273 180 N C -1.422 174.111 175.510 0.038 0.000 1.340 180 N CA -0.654 52.431 53.050 0.059 0.000 0.789 180 N CB 2.291 40.834 38.487 0.094 0.000 1.514 180 N HN 0.577 nan 8.380 nan 0.000 0.499 181 A N 0.609 123.491 122.820 0.102 0.000 2.374 181 A HA 0.776 5.102 4.320 0.010 0.000 0.317 181 A C -0.752 176.910 177.584 0.131 0.000 1.094 181 A CA -0.577 51.504 52.037 0.074 0.000 0.765 181 A CB 0.854 19.888 19.000 0.056 0.000 1.268 181 A HN 0.568 nan 8.150 nan 0.000 0.438 182 I N 1.505 122.121 120.570 0.076 0.000 2.406 182 I HA 0.504 4.680 4.170 0.010 0.000 0.290 182 I C 0.343 176.515 176.117 0.092 0.000 0.999 182 I CA -0.506 60.857 61.300 0.105 0.000 1.124 182 I CB 2.000 40.037 38.000 0.062 0.000 1.289 182 I HN 0.700 nan 8.210 nan 0.000 0.441 183 A N 7.532 130.413 122.820 0.103 0.000 2.322 183 A HA 0.743 5.069 4.320 0.010 0.000 0.327 183 A C -1.810 175.819 177.584 0.074 0.000 1.394 183 A CA -1.149 50.932 52.037 0.074 0.000 0.921 183 A CB -0.023 19.014 19.000 0.062 0.000 1.153 183 A HN 0.590 nan 8.150 nan 0.000 0.523 217 D N 0.385 120.786 120.400 0.002 0.000 2.224 217 D HA -0.138 4.508 4.640 0.010 0.000 0.205 217 D C 1.408 177.728 176.300 0.033 0.000 0.965 217 D CA 1.760 55.770 54.000 0.017 0.000 0.852 217 D CB -0.460 40.347 40.800 0.013 0.000 0.947 217 D HN 0.351 nan 8.370 nan 0.000 0.494 218 D N 0.071 120.488 120.400 0.029 0.000 2.097 218 D HA -0.076 4.570 4.640 0.010 0.000 0.195 218 D C 2.354 178.691 176.300 0.062 0.000 0.989 218 D CA 0.514 54.536 54.000 0.037 0.000 0.827 218 D CB -0.225 40.594 40.800 0.031 0.000 0.966 218 D HN 0.414 nan 8.370 nan 0.000 0.456 219 L N 0.500 121.770 121.223 0.077 0.000 2.017 219 L HA -0.155 4.191 4.340 0.010 0.000 0.208 219 L C 2.656 179.675 176.870 0.248 0.000 1.073 219 L CA 0.646 55.572 54.840 0.144 0.000 0.745 219 L CB -0.384 41.753 42.059 0.130 0.000 0.894 219 L HN -0.078 nan 8.230 nan 0.000 0.432 220 V N 0.173 120.216 119.914 0.214 0.000 2.287 220 V HA -0.274 3.852 4.120 0.010 0.000 0.248 220 V C 2.606 178.801 176.094 0.169 0.000 1.053 220 V CA 2.129 64.591 62.300 0.269 0.000 1.027 220 V CB -1.446 30.454 31.823 0.129 0.000 0.646 220 V HN 0.604 nan 8.190 nan 0.000 0.447 221 G N -0.706 108.159 108.800 0.109 0.000 2.459 221 G HA2 -0.370 3.596 3.960 0.010 0.000 0.217 221 G HA3 -0.370 3.596 3.960 0.010 0.000 0.217 221 G C 1.572 176.525 174.900 0.088 0.000 1.183 221 G CA 1.443 46.594 45.100 0.086 0.000 0.776 221 G HN 0.418 nan 8.290 nan 0.000 0.552 222 M N 0.550 120.187 119.600 0.062 0.000 2.080 222 M HA -0.051 4.435 4.480 0.010 0.000 0.260 222 M C 2.462 178.757 176.300 -0.008 0.000 1.068 222 M CA 1.508 56.827 55.300 0.030 0.000 1.109 222 M CB -1.120 31.480 32.600 -0.000 0.000 1.342 222 M HN 0.291 nan 8.290 nan 0.000 0.405 223 C N -0.043 119.224 119.300 -0.055 0.000 2.413 223 C HA -0.158 4.308 4.460 0.010 0.000 0.277 223 C C 2.665 177.526 174.990 -0.215 0.000 1.228 223 C CA 1.282 60.155 59.018 -0.241 0.000 1.731 223 C CB -1.320 26.097 27.740 -0.539 0.000 2.042 223 C HN 0.658 nan 8.230 nan 0.000 0.468 224 L N -0.086 121.081 121.223 -0.093 0.000 2.083 224 L HA -0.094 4.252 4.340 0.010 0.000 0.209 224 L C 2.501 179.433 176.870 0.103 0.000 1.083 224 L CA 1.956 56.786 54.840 -0.016 0.000 0.752 224 L CB -1.069 41.090 42.059 0.166 0.000 0.899 224 L HN 0.442 nan 8.230 nan 0.000 0.433 225 F N 1.172 121.104 119.950 -0.030 0.000 2.095 225 F HA -0.220 4.314 4.527 0.012 0.000 0.298 225 F C 2.226 177.971 175.800 -0.092 0.000 1.104 225 F CA 1.518 59.491 58.000 -0.044 0.000 1.232 225 F CB -0.306 38.653 39.000 -0.069 0.000 0.987 225 F HN -0.131 nan 8.300 nan 0.000 0.475 226 L N -0.086 120.943 121.223 -0.323 0.000 2.265 226 L HA -0.211 4.135 4.340 0.010 0.000 0.215 226 L C 2.270 178.921 176.870 -0.364 0.000 1.117 226 L CA 0.871 55.447 54.840 -0.440 0.000 0.782 226 L CB -0.576 41.276 42.059 -0.344 0.000 0.914 226 L HN 0.287 nan 8.230 nan 0.000 0.441 227 L N -1.102 119.917 121.223 -0.339 0.000 2.270 227 L HA 0.007 4.353 4.340 0.010 0.000 0.210 227 L C 1.666 178.413 176.870 -0.205 0.000 1.104 227 L CA -0.096 54.509 54.840 -0.391 0.000 0.804 227 L CB -0.265 41.298 42.059 -0.827 0.000 0.937 227 L HN 0.280 nan 8.230 nan 0.000 0.450 228 S N -0.999 114.628 115.700 -0.122 0.000 2.600 228 S HA 0.006 4.482 4.470 0.010 0.000 0.265 228 S C 0.668 175.201 174.600 -0.113 0.000 1.325 228 S CA -0.590 57.582 58.200 -0.046 0.000 1.002 228 S CB 0.863 63.991 63.200 -0.120 0.000 0.921 228 S HN 0.078 nan 8.310 nan 0.000 0.554 229 D N 0.646 121.012 120.400 -0.057 0.000 2.310 229 D HA -0.033 4.613 4.640 0.010 0.000 0.212 229 D C 1.641 177.897 176.300 -0.073 0.000 0.965 229 D CA 0.753 54.720 54.000 -0.055 0.000 0.879 229 D CB -0.145 40.637 40.800 -0.030 0.000 0.921 229 D HN 0.596 nan 8.370 nan 0.000 0.510 230 E N 0.470 120.618 120.200 -0.086 0.000 2.204 230 E HA -0.053 4.303 4.350 0.010 0.000 0.194 230 E C 1.430 177.991 176.600 -0.064 0.000 0.989 230 E CA 0.478 56.883 56.400 0.008 0.000 0.824 230 E CB -0.198 29.596 29.700 0.156 0.000 0.756 230 E HN 0.214 nan 8.360 nan 0.000 0.477 231 A N 0.680 123.260 122.820 -0.400 0.000 2.411 231 A HA 0.334 4.660 4.320 0.010 0.000 0.251 231 A C 2.130 179.640 177.584 -0.124 0.000 1.317 231 A CA 0.766 52.554 52.037 -0.415 0.000 0.904 231 A CB -0.608 17.892 19.000 -0.832 0.000 0.993 231 A HN 0.230 nan 8.150 nan 0.000 0.504 232 S N -0.516 115.132 115.700 -0.087 0.000 2.419 232 S HA -0.191 4.285 4.470 0.010 0.000 0.235 232 S C 1.433 175.913 174.600 -0.200 0.000 1.019 232 S CA 1.220 59.317 58.200 -0.172 0.000 0.982 232 S CB -0.690 62.347 63.200 -0.272 0.000 0.789 232 S HN 0.759 nan 8.310 nan 0.000 0.490 233 W N 0.822 122.133 121.300 0.018 0.000 3.180 233 W HA 0.404 5.072 4.660 0.013 0.000 0.254 233 W C -0.184 176.370 176.519 0.058 0.000 1.318 233 W CA -0.380 56.990 57.345 0.042 0.000 1.608 233 W CB 0.048 29.544 29.460 0.061 0.000 1.124 233 W HN 0.087 nan 8.180 nan 0.000 0.694 234 I N 0.882 121.578 120.570 0.211 0.000 2.411 234 I HA 0.372 4.548 4.170 0.010 0.000 0.284 234 I C 0.013 176.205 176.117 0.124 0.000 1.012 234 I CA -0.366 61.060 61.300 0.209 0.000 1.119 234 I CB 1.560 39.724 38.000 0.274 0.000 1.261 234 I HN -0.420 nan 8.210 nan 0.000 0.448 235 T N 3.369 117.994 114.554 0.118 0.000 2.932 235 T HA 0.571 4.927 4.350 0.010 0.000 0.318 235 T C 0.370 175.116 174.700 0.076 0.000 1.265 235 T CA 0.322 62.469 62.100 0.077 0.000 1.036 235 T CB 1.598 70.488 68.868 0.036 0.000 1.209 235 T HN 0.996 nan 8.240 nan 0.000 0.484 236 G N 2.919 111.755 108.800 0.060 0.000 2.176 236 G HA2 -0.154 3.813 3.960 0.010 0.000 0.252 236 G HA3 -0.154 3.813 3.960 0.010 0.000 0.252 236 G C -0.207 174.726 174.900 0.054 0.000 1.024 236 G CA 0.198 45.324 45.100 0.043 0.000 0.755 236 G HN 0.716 nan 8.290 nan 0.000 0.507 237 Q N -1.033 118.829 119.800 0.103 0.000 2.351 237 Q HA 0.772 5.118 4.340 0.010 0.000 0.273 237 Q C -0.266 175.814 176.000 0.135 0.000 1.077 237 Q CA -0.787 55.066 55.803 0.083 0.000 0.843 237 Q CB 1.966 30.760 28.738 0.095 0.000 1.367 237 Q HN 0.289 nan 8.270 nan 0.000 0.449 238 I N 1.326 121.912 120.570 0.026 0.000 2.389 238 I HA 0.323 4.500 4.170 0.010 0.000 0.288 238 I C -0.827 175.295 176.117 0.008 0.000 0.999 238 I CA -0.214 61.137 61.300 0.085 0.000 1.129 238 I CB 0.804 38.822 38.000 0.030 0.000 1.288 238 I HN 0.321 nan 8.210 nan 0.000 0.444 239 F N 4.713 124.678 119.950 0.026 0.000 2.420 239 F HA 0.449 4.982 4.527 0.009 0.000 0.342 239 F C 0.510 176.326 175.800 0.027 0.000 1.113 239 F CA -0.652 57.367 58.000 0.033 0.000 1.059 239 F CB 1.049 40.079 39.000 0.049 0.000 1.128 239 F HN 0.370 nan 8.300 nan 0.000 0.475 240 N N 3.473 122.260 118.700 0.145 0.000 2.457 240 N HA 0.545 5.291 4.740 0.010 0.000 0.250 240 N C -0.017 175.561 175.510 0.113 0.000 0.982 240 N CA -0.094 53.016 53.050 0.100 0.000 0.941 240 N CB 1.620 40.133 38.487 0.044 0.000 1.120 240 N HN 0.584 nan 8.380 nan 0.000 0.505 241 V N 0.000 119.979 119.914 0.108 0.000 2.409 241 V HA 0.000 4.126 4.120 0.010 0.000 0.244 241 V CA 0.000 62.355 62.300 0.092 0.000 1.235 241 V CB 0.000 31.881 31.823 0.096 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556