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 1ftx_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLXMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSYGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.547 175.510 0.062 0.000 1.280 2 N CA 0.000 53.091 53.050 0.068 0.000 0.885 2 N CB 0.000 38.546 38.487 0.098 0.000 1.341 3 D N -0.946 119.489 120.400 0.057 0.000 2.599 3 D HA 0.607 5.247 4.640 -0.000 0.000 0.252 3 D C -1.253 175.039 176.300 -0.013 0.000 1.232 3 D CA -0.399 53.582 54.000 -0.032 0.000 0.819 3 D CB 1.281 41.958 40.800 -0.205 0.000 1.401 3 D HN 0.309 nan 8.370 nan 0.000 0.429 4 F N -2.093 117.665 119.950 -0.320 0.000 2.611 4 F HA 0.653 5.180 4.527 -0.000 0.000 0.324 4 F C -0.124 175.370 175.800 -0.510 0.000 1.061 4 F CA -1.091 56.732 58.000 -0.294 0.000 0.954 4 F CB 1.399 40.336 39.000 -0.105 0.000 1.301 4 F HN 0.276 nan 8.300 nan 0.000 0.482 5 H N -0.224 118.916 119.070 0.117 0.000 2.505 5 H HA 0.416 4.972 4.556 -0.000 0.000 0.260 5 H C -0.521 174.854 175.328 0.077 0.000 1.168 5 H CA -0.375 55.682 56.048 0.015 0.000 0.945 5 H CB 0.361 30.128 29.762 0.008 0.000 1.800 5 H HN 0.509 nan 8.280 nan 0.000 0.586 6 R N 0.786 121.430 120.500 0.241 0.000 2.584 6 R HA 0.129 4.469 4.340 -0.000 0.000 0.276 6 R C -1.414 175.089 176.300 0.338 0.000 1.046 6 R CA -0.614 55.623 56.100 0.227 0.000 0.906 6 R CB 1.383 31.797 30.300 0.190 0.000 1.215 6 R HN 0.139 nan 8.270 nan 0.000 0.449 7 D N 3.092 123.653 120.400 0.268 0.000 3.032 7 D HA 0.138 4.778 4.640 -0.000 0.000 0.241 7 D C -0.738 175.849 176.300 0.479 0.000 1.196 7 D CA 0.523 54.764 54.000 0.403 0.000 0.927 7 D CB 0.624 41.593 40.800 0.282 0.000 1.129 7 D HN 0.323 nan 8.370 nan 0.000 0.458 8 T N 0.913 115.732 114.554 0.441 0.000 2.928 8 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 8 T C -0.810 173.991 174.700 0.168 0.000 1.000 8 T CA -0.883 61.312 62.100 0.158 0.000 0.989 8 T CB 1.276 70.133 68.868 -0.019 0.000 1.005 8 T HN 0.334 nan 8.240 nan 0.000 0.442 9 W N 1.833 123.018 121.300 -0.192 0.000 3.146 9 W HA 0.817 5.477 4.660 -0.000 0.000 0.319 9 W C -1.643 174.711 176.519 -0.275 0.000 1.258 9 W CA -1.397 55.744 57.345 -0.341 0.000 1.189 9 W CB 0.567 29.740 29.460 -0.477 0.000 1.412 9 W HN 0.766 nan 8.180 nan 0.000 0.567 10 A N 1.579 124.210 122.820 -0.315 0.000 2.306 10 A HA 0.793 5.113 4.320 -0.000 0.000 0.330 10 A C -0.939 176.448 177.584 -0.328 0.000 1.146 10 A CA -0.777 50.937 52.037 -0.538 0.000 0.827 10 A CB 1.261 19.848 19.000 -0.687 0.000 1.178 10 A HN 0.684 nan 8.150 nan 0.000 0.490 11 E N 0.400 120.367 120.200 -0.389 0.000 2.210 11 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 11 E C -1.537 174.925 176.600 -0.230 0.000 0.883 11 E CA -0.624 55.722 56.400 -0.090 0.000 0.761 11 E CB 2.291 32.110 29.700 0.199 0.000 1.156 11 E HN 0.347 nan 8.360 nan 0.000 0.412 12 V N 2.800 122.646 119.914 -0.113 0.000 2.378 12 V HA 0.135 4.255 4.120 -0.000 0.000 0.288 12 V C -0.503 175.749 176.094 0.264 0.000 1.016 12 V CA -0.792 61.538 62.300 0.051 0.000 0.840 12 V CB 1.577 33.430 31.823 0.050 0.000 0.994 12 V HN 0.634 nan 8.190 nan 0.000 0.431 13 D N 4.403 124.950 120.400 0.245 0.000 2.441 13 D HA 0.269 4.909 4.640 -0.000 0.000 0.221 13 D C 1.011 177.457 176.300 0.242 0.000 1.156 13 D CA -0.086 54.053 54.000 0.230 0.000 0.896 13 D CB 1.073 41.946 40.800 0.122 0.000 1.028 13 D HN 0.459 nan 8.370 nan 0.000 0.509 14 L N 2.291 123.673 121.223 0.266 0.000 2.275 14 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 14 L C 1.543 178.499 176.870 0.145 0.000 1.119 14 L CA 0.631 55.596 54.840 0.208 0.000 0.790 14 L CB -0.040 42.127 42.059 0.180 0.000 0.919 14 L HN 0.306 nan 8.230 nan 0.000 0.443 15 D N 0.448 120.912 120.400 0.106 0.000 2.144 15 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 15 D C 2.238 178.616 176.300 0.130 0.000 0.984 15 D CA 1.440 55.480 54.000 0.067 0.000 0.834 15 D CB 0.134 40.951 40.800 0.028 0.000 0.955 15 D HN 0.327 nan 8.370 nan 0.000 0.465 16 A N 0.832 123.728 122.820 0.127 0.000 1.898 16 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 16 A C 2.368 180.024 177.584 0.121 0.000 1.181 16 A CA 0.738 52.849 52.037 0.123 0.000 0.620 16 A CB -0.662 18.413 19.000 0.124 0.000 0.819 16 A HN 0.161 nan 8.150 nan 0.000 0.442 17 I N -1.955 118.685 120.570 0.117 0.000 2.226 17 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 17 I C 2.447 178.601 176.117 0.060 0.000 1.100 17 I CA 1.698 63.029 61.300 0.051 0.000 1.374 17 I CB -0.364 37.662 38.000 0.044 0.000 1.057 17 I HN 0.544 nan 8.210 nan 0.000 0.413 18 Y N 2.057 122.356 120.300 -0.001 0.000 2.114 18 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 18 Y C 2.198 178.089 175.900 -0.014 0.000 1.143 18 Y CA 1.984 60.075 58.100 -0.015 0.000 1.135 18 Y CB -0.325 38.118 38.460 -0.029 0.000 0.980 18 Y HN 0.188 nan 8.280 nan 0.000 0.499 19 D N -0.131 120.407 120.400 0.230 0.000 2.123 19 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 19 D C 1.761 178.063 176.300 0.003 0.000 0.992 19 D CA 1.443 55.514 54.000 0.117 0.000 0.833 19 D CB -0.470 40.405 40.800 0.126 0.000 0.954 19 D HN 0.417 nan 8.370 nan 0.000 0.455 20 N N 0.119 118.865 118.700 0.078 0.000 2.223 20 N HA -0.097 4.642 4.740 -0.000 0.000 0.185 20 N C 1.918 177.529 175.510 0.169 0.000 1.016 20 N CA 0.476 53.645 53.050 0.198 0.000 0.863 20 N CB -0.172 38.431 38.487 0.193 0.000 0.983 20 N HN 0.143 nan 8.380 nan 0.000 0.429 21 V N 1.146 121.065 119.914 0.009 0.000 2.379 21 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 21 V C 2.324 178.259 176.094 -0.265 0.000 1.035 21 V CA 1.126 63.364 62.300 -0.103 0.000 1.035 21 V CB -0.449 31.283 31.823 -0.152 0.000 0.673 21 V HN 0.278 nan 8.190 nan 0.000 0.457 22 E N 0.679 120.672 120.200 -0.344 0.000 2.118 22 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 22 E C 1.982 178.399 176.600 -0.304 0.000 0.992 22 E CA 1.777 57.975 56.400 -0.337 0.000 0.804 22 E CB -0.162 29.346 29.700 -0.320 0.000 0.741 22 E HN 0.726 nan 8.360 nan 0.000 0.458 23 N N -0.005 118.450 118.700 -0.407 0.000 2.188 23 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 23 N C 1.891 177.071 175.510 -0.550 0.000 1.018 23 N CA 0.623 53.276 53.050 -0.663 0.000 0.858 23 N CB -0.032 37.600 38.487 -1.426 0.000 0.989 23 N HN 0.103 nan 8.380 nan 0.000 0.426 24 L N 1.470 122.460 121.223 -0.389 0.000 2.056 24 L HA -0.026 4.313 4.340 -0.000 0.000 0.207 24 L C 2.225 178.955 176.870 -0.233 0.000 1.078 24 L CA 1.445 56.136 54.840 -0.247 0.000 0.749 24 L CB -0.382 41.373 42.059 -0.507 0.000 0.901 24 L HN -0.062 nan 8.230 nan 0.000 0.433 25 R N -0.079 120.271 120.500 -0.250 0.000 2.127 25 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 25 R C 2.322 178.532 176.300 -0.150 0.000 1.134 25 R CA 1.698 57.683 56.100 -0.192 0.000 0.975 25 R CB -0.298 29.885 30.300 -0.195 0.000 0.865 25 R HN 0.381 nan 8.270 nan 0.000 0.447 26 R N -0.643 119.759 120.500 -0.162 0.000 2.100 26 R HA 0.063 4.403 4.340 -0.000 0.000 0.220 26 R C 2.010 178.254 176.300 -0.093 0.000 1.091 26 R CA 0.845 56.872 56.100 -0.121 0.000 0.986 26 R CB -0.331 29.890 30.300 -0.132 0.000 0.888 26 R HN 0.219 nan 8.270 nan 0.000 0.444 27 L N 1.278 122.443 121.223 -0.096 0.000 2.291 27 L HA 0.091 4.431 4.340 -0.000 0.000 0.214 27 L C 0.330 177.178 176.870 -0.037 0.000 1.120 27 L CA 0.987 55.802 54.840 -0.042 0.000 0.799 27 L CB 0.015 42.082 42.059 0.013 0.000 0.925 27 L HN 0.099 nan 8.230 nan 0.000 0.446 28 L N 0.796 121.983 121.223 -0.061 0.000 2.352 28 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 28 L C -1.984 174.859 176.870 -0.044 0.000 1.034 28 L CA -1.911 52.901 54.840 -0.047 0.000 0.806 28 L CB 1.104 43.125 42.059 -0.063 0.000 1.244 28 L HN -0.042 nan 8.230 nan 0.000 0.447 29 P HA 0.091 nan 4.420 nan 0.000 0.275 29 P C -0.580 176.694 177.300 -0.044 0.000 1.227 29 P CA -0.288 62.797 63.100 -0.026 0.000 0.781 29 P CB 0.868 32.565 31.700 -0.006 0.000 0.906 30 D N 0.760 121.132 120.400 -0.047 0.000 2.203 30 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 30 D C 1.398 177.643 176.300 -0.092 0.000 0.997 30 D CA 1.698 55.658 54.000 -0.067 0.000 0.863 30 D CB -0.196 40.574 40.800 -0.050 0.000 0.928 30 D HN 0.547 nan 8.370 nan 0.000 0.458 31 D N -0.210 120.155 120.400 -0.059 0.000 2.269 31 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 31 D C 0.340 176.597 176.300 -0.071 0.000 0.963 31 D CA 0.544 54.513 54.000 -0.051 0.000 0.864 31 D CB -0.532 40.275 40.800 0.012 0.000 0.936 31 D HN 0.041 nan 8.370 nan 0.000 0.505 32 T N 1.120 115.645 114.554 -0.049 0.000 2.794 32 T HA 0.190 4.540 4.350 -0.000 0.000 0.296 32 T C -0.388 174.271 174.700 -0.068 0.000 0.949 32 T CA -0.335 61.771 62.100 0.010 0.000 1.101 32 T CB 0.633 69.525 68.868 0.041 0.000 0.905 32 T HN 0.118 nan 8.240 nan 0.000 0.516 33 H N 1.563 120.632 119.070 -0.002 0.000 2.551 33 H HA 0.490 5.046 4.556 -0.000 0.000 0.358 33 H C 0.171 175.475 175.328 -0.040 0.000 1.151 33 H CA -0.663 55.367 56.048 -0.030 0.000 1.374 33 H CB 0.559 30.298 29.762 -0.037 0.000 1.473 33 H HN 0.471 nan 8.280 nan 0.000 0.574 34 I N 2.421 123.028 120.570 0.060 0.000 2.389 34 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 34 I C -0.401 175.725 176.117 0.016 0.000 0.999 34 I CA -0.417 60.883 61.300 -0.000 0.000 1.129 34 I CB 1.153 39.100 38.000 -0.088 0.000 1.288 34 I HN 0.390 nan 8.210 nan 0.000 0.444 35 M N 6.812 126.423 119.600 0.019 0.000 2.047 35 M HA 0.557 5.037 4.480 -0.000 0.000 0.342 35 M C -0.396 175.924 176.300 0.033 0.000 1.058 35 M CA -0.468 54.824 55.300 -0.013 0.000 0.991 35 M CB 1.021 33.574 32.600 -0.079 0.000 1.474 35 M HN 0.680 nan 8.290 nan 0.000 0.419 36 A N 5.197 128.026 122.820 0.015 0.000 2.404 36 A HA 0.455 4.775 4.320 -0.000 0.000 0.273 36 A C -0.324 177.258 177.584 -0.004 0.000 1.144 36 A CA -0.498 51.548 52.037 0.014 0.000 0.806 36 A CB -0.010 18.975 19.000 -0.026 0.000 1.080 36 A HN 0.700 nan 8.150 nan 0.000 0.509 37 V N 3.968 123.881 119.914 -0.002 0.000 2.405 37 V HA 0.103 4.223 4.120 -0.000 0.000 0.264 37 V C 0.728 176.849 176.094 0.046 0.000 1.048 37 V CA 0.202 62.527 62.300 0.042 0.000 0.966 37 V CB 1.067 32.954 31.823 0.107 0.000 1.015 37 V HN 0.662 nan 8.190 nan 0.000 0.477 38 V N 6.038 126.007 119.914 0.091 0.000 3.070 38 V HA 0.142 4.262 4.120 -0.000 0.000 0.345 38 V C 1.030 177.223 176.094 0.166 0.000 1.403 38 V CA -0.340 62.041 62.300 0.135 0.000 1.155 38 V CB -0.030 31.836 31.823 0.072 0.000 1.140 38 V HN 0.963 nan 8.190 nan 0.000 0.505 39 K N 0.924 121.452 120.400 0.213 0.000 2.187 39 K HA 0.561 4.881 4.320 -0.000 0.000 0.247 39 K C 0.688 177.405 176.600 0.194 0.000 1.019 39 K CA 0.306 56.685 56.287 0.152 0.000 0.893 39 K CB 0.428 33.011 32.500 0.138 0.000 1.025 39 K HN 0.501 nan 8.250 nan 0.000 0.500 40 A N 1.421 124.300 122.820 0.097 0.000 2.610 40 A HA -0.237 4.083 4.320 -0.000 0.000 0.299 40 A C 0.370 178.024 177.584 0.116 0.000 1.487 40 A CA 1.025 53.115 52.037 0.089 0.000 0.743 40 A CB -2.445 16.568 19.000 0.021 0.000 1.070 40 A HN 1.040 nan 8.150 nan 0.000 0.439 41 N N -2.135 116.628 118.700 0.105 0.000 2.727 41 N HA 0.035 4.775 4.740 -0.000 0.000 0.249 41 N C 0.469 176.094 175.510 0.191 0.000 1.048 41 N CA 2.407 55.536 53.050 0.132 0.000 0.714 41 N CB -1.580 36.988 38.487 0.136 0.000 0.959 41 N HN 2.409 nan 8.380 nan 0.000 0.544 42 A N -0.051 122.899 122.820 0.216 0.000 2.667 42 A HA -0.196 4.124 4.320 -0.000 0.000 0.298 42 A C 0.582 178.238 177.584 0.121 0.000 1.483 42 A CA 1.144 53.338 52.037 0.262 0.000 0.738 42 A CB -2.352 16.836 19.000 0.313 0.000 1.067 42 A HN 1.283 nan 8.150 nan 0.000 0.451 43 Y N -2.918 117.281 120.300 -0.169 0.000 3.589 43 Y HA -0.132 4.418 4.550 0.000 0.000 0.218 43 Y C 1.998 177.818 175.900 -0.134 0.000 1.234 43 Y CA 1.914 59.845 58.100 -0.280 0.000 1.576 43 Y CB -1.865 36.125 38.460 -0.783 0.000 1.487 43 Y HN 2.427 nan 8.280 nan 0.000 0.616 44 G N -1.707 107.154 108.800 0.102 0.000 2.184 44 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.264 44 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.264 44 G C 0.647 175.639 174.900 0.154 0.000 0.975 44 G CA 0.743 45.875 45.100 0.054 0.000 0.642 44 G HN 0.629 nan 8.290 nan 0.000 0.536 45 H N 0.010 119.172 119.070 0.153 0.000 2.562 45 H HA 0.453 5.009 4.556 -0.000 0.000 0.267 45 H C 1.609 177.190 175.328 0.423 0.000 0.959 45 H CA 1.555 57.807 56.048 0.340 0.000 1.204 45 H CB 0.708 30.681 29.762 0.352 0.000 1.430 45 H HN 1.462 nan 8.280 nan 0.000 0.545 46 G N 1.429 110.494 108.800 0.441 0.000 3.199 46 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.680 46 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.680 46 G C 0.279 175.327 174.900 0.245 0.000 1.197 46 G CA -0.023 45.316 45.100 0.398 0.000 1.143 46 G HN 0.316 nan 8.290 nan 0.000 0.492 47 D N 1.411 121.909 120.400 0.164 0.000 2.108 47 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 47 D C 2.605 178.933 176.300 0.046 0.000 0.995 47 D CA 2.691 56.752 54.000 0.102 0.000 0.834 47 D CB -0.906 39.933 40.800 0.064 0.000 0.967 47 D HN 1.103 nan 8.370 nan 0.000 0.446 48 V N -0.571 119.343 119.914 0.001 0.000 2.295 48 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 48 V C 2.605 178.649 176.094 -0.083 0.000 1.049 48 V CA 1.927 64.202 62.300 -0.042 0.000 1.024 48 V CB -1.437 30.350 31.823 -0.060 0.000 0.648 48 V HN 0.019 nan 8.190 nan 0.000 0.447 49 Q N 0.677 120.369 119.800 -0.180 0.000 2.096 49 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 49 Q C 2.266 178.222 176.000 -0.073 0.000 0.982 49 Q CA 2.247 57.879 55.803 -0.284 0.000 0.850 49 Q CB -0.890 27.342 28.738 -0.843 0.000 0.901 49 Q HN 0.596 nan 8.270 nan 0.000 0.422 50 V N 0.263 120.198 119.914 0.036 0.000 2.407 50 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 50 V C 2.118 178.224 176.094 0.020 0.000 1.041 50 V CA 1.447 63.795 62.300 0.079 0.000 1.040 50 V CB -1.099 30.827 31.823 0.173 0.000 0.671 50 V HN 0.415 nan 8.190 nan 0.000 0.455 51 A N 0.161 122.989 122.820 0.015 0.000 1.883 51 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 51 A C 2.400 179.977 177.584 -0.011 0.000 1.186 51 A CA 2.338 54.372 52.037 -0.004 0.000 0.624 51 A CB -0.597 18.400 19.000 -0.005 0.000 0.822 51 A HN 0.466 nan 8.150 nan 0.000 0.444 52 R N -1.118 119.374 120.500 -0.014 0.000 2.073 52 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 52 R C 2.261 178.569 176.300 0.012 0.000 1.134 52 R CA 2.011 58.106 56.100 -0.008 0.000 0.952 52 R CB -0.536 29.749 30.300 -0.024 0.000 0.850 52 R HN 0.538 nan 8.270 nan 0.000 0.433 53 T N 0.473 115.039 114.554 0.020 0.000 2.746 53 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 53 T C 1.793 176.513 174.700 0.033 0.000 1.039 53 T CA 1.314 63.453 62.100 0.064 0.000 1.142 53 T CB -0.281 68.634 68.868 0.078 0.000 0.866 53 T HN 0.432 nan 8.240 nan 0.000 0.444 54 A N 1.234 124.043 122.820 -0.018 0.000 1.902 54 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 54 A C 2.308 179.852 177.584 -0.068 0.000 1.181 54 A CA 1.185 53.183 52.037 -0.065 0.000 0.623 54 A CB -0.867 18.095 19.000 -0.063 0.000 0.818 54 A HN 0.470 nan 8.150 nan 0.000 0.443 55 L N -0.762 120.442 121.223 -0.032 0.000 2.046 55 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 55 L C 2.587 179.446 176.870 -0.018 0.000 1.077 55 L CA 1.711 56.536 54.840 -0.025 0.000 0.747 55 L CB -0.596 41.458 42.059 -0.009 0.000 0.896 55 L HN 0.465 nan 8.230 nan 0.000 0.432 56 E N -0.051 120.161 120.200 0.020 0.000 2.153 56 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 56 E C 2.095 178.714 176.600 0.032 0.000 0.988 56 E CA 1.069 57.521 56.400 0.086 0.000 0.811 56 E CB -0.099 29.721 29.700 0.200 0.000 0.746 56 E HN 0.506 nan 8.360 nan 0.000 0.466 57 A N -0.295 122.408 122.820 -0.197 0.000 2.208 57 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 57 A C 1.677 179.059 177.584 -0.337 0.000 1.161 57 A CA 1.055 52.733 52.037 -0.598 0.000 0.782 57 A CB 0.203 18.674 19.000 -0.882 0.000 0.816 57 A HN 0.363 nan 8.150 nan 0.000 0.477 58 G N -2.607 106.083 108.800 -0.184 0.000 2.425 58 G HA2 0.257 4.217 3.960 -0.000 0.000 0.177 58 G HA3 0.257 4.217 3.960 -0.000 0.000 0.177 58 G C 0.359 175.193 174.900 -0.110 0.000 0.999 58 G CA -0.015 45.000 45.100 -0.143 0.000 0.723 58 G HN 1.271 nan 8.290 nan 0.000 0.491 59 A N 0.826 123.588 122.820 -0.098 0.000 2.425 59 A HA 0.691 5.011 4.320 -0.000 0.000 0.249 59 A C 1.429 178.996 177.584 -0.029 0.000 1.084 59 A CA 1.147 53.149 52.037 -0.059 0.000 0.781 59 A CB 0.621 19.592 19.000 -0.049 0.000 1.019 59 A HN 1.412 nan 8.150 nan 0.000 0.490 60 S N 1.423 117.126 115.700 0.005 0.000 2.520 60 S HA 0.299 4.769 4.470 -0.000 0.000 0.219 60 S C 0.719 175.327 174.600 0.012 0.000 1.028 60 S CA -0.270 57.950 58.200 0.034 0.000 0.921 60 S CB 0.245 63.523 63.200 0.130 0.000 0.844 60 S HN 0.724 nan 8.310 nan 0.000 0.495 61 R N -0.102 120.390 120.500 -0.013 0.000 2.855 61 R HA 0.706 5.046 4.340 -0.000 0.000 0.266 61 R C -1.674 174.593 176.300 -0.055 0.000 1.034 61 R CA -0.761 55.307 56.100 -0.054 0.000 0.944 61 R CB 1.510 31.747 30.300 -0.105 0.000 1.219 61 R HN 0.143 nan 8.270 nan 0.000 0.474 62 L N 0.458 121.639 121.223 -0.070 0.000 2.354 62 L HA 0.803 5.143 4.340 -0.000 0.000 0.264 62 L C -0.697 176.127 176.870 -0.077 0.000 1.008 62 L CA -1.020 53.786 54.840 -0.056 0.000 0.819 62 L CB 2.194 44.228 42.059 -0.043 0.000 1.339 62 L HN 0.691 nan 8.230 nan 0.000 0.420 63 A N 1.897 124.687 122.820 -0.050 0.000 2.371 63 A HA 0.853 5.173 4.320 -0.000 0.000 0.311 63 A C -1.178 176.397 177.584 -0.014 0.000 1.068 63 A CA -0.494 51.511 52.037 -0.053 0.000 0.744 63 A CB 1.958 20.931 19.000 -0.045 0.000 1.239 63 A HN 0.385 nan 8.150 nan 0.000 0.435 64 V N 0.992 120.889 119.914 -0.028 0.000 3.074 64 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 64 V C 1.199 177.290 176.094 -0.005 0.000 1.117 64 V CA 0.295 62.576 62.300 -0.031 0.000 1.014 64 V CB 2.088 33.859 31.823 -0.085 0.000 1.057 64 V HN 1.268 nan 8.190 nan 0.000 0.438 65 A N 2.633 125.450 122.820 -0.005 0.000 1.874 65 A HA 0.326 4.646 4.320 -0.000 0.000 0.214 65 A C 0.429 178.161 177.584 0.247 0.000 1.189 65 A CA 1.455 53.569 52.037 0.128 0.000 0.615 65 A CB -0.081 19.067 19.000 0.247 0.000 0.830 65 A HN 0.954 nan 8.150 nan 0.000 0.443 66 F N -5.496 114.471 119.950 0.028 0.000 2.664 66 F HA 0.622 5.149 4.527 -0.000 0.000 0.317 66 F C 0.284 176.103 175.800 0.031 0.000 1.108 66 F CA -1.326 56.694 58.000 0.033 0.000 0.957 66 F CB 0.437 39.458 39.000 0.035 0.000 1.365 66 F HN -0.079 nan 8.300 nan 0.000 0.475 67 L N 1.589 122.947 121.223 0.225 0.000 2.021 67 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 67 L C 1.448 178.326 176.870 0.013 0.000 1.074 67 L CA 2.323 57.222 54.840 0.100 0.000 0.760 67 L CB -1.135 41.006 42.059 0.137 0.000 0.889 67 L HN 0.816 nan 8.230 nan 0.000 0.433 68 D N -0.898 119.548 120.400 0.078 0.000 2.149 68 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 68 D C 2.031 178.217 176.300 -0.190 0.000 0.990 68 D CA 1.557 55.556 54.000 -0.002 0.000 0.839 68 D CB -0.097 40.813 40.800 0.183 0.000 0.948 68 D HN 0.541 nan 8.370 nan 0.000 0.460 69 E N 0.338 120.250 120.200 -0.480 0.000 2.106 69 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 69 E C 2.151 178.636 176.600 -0.191 0.000 0.984 69 E CA 0.889 57.058 56.400 -0.385 0.000 0.806 69 E CB -0.090 29.280 29.700 -0.550 0.000 0.750 69 E HN 0.290 nan 8.360 nan 0.000 0.458 70 A N 1.377 124.102 122.820 -0.159 0.000 1.873 70 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 70 A C 2.214 179.759 177.584 -0.065 0.000 1.186 70 A CA 0.935 52.917 52.037 -0.091 0.000 0.616 70 A CB -0.639 18.319 19.000 -0.069 0.000 0.823 70 A HN 0.113 nan 8.150 nan 0.000 0.442 71 L N -0.646 120.543 121.223 -0.056 0.000 2.083 71 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 71 L C 3.039 179.890 176.870 -0.032 0.000 1.083 71 L CA 1.011 55.829 54.840 -0.036 0.000 0.752 71 L CB -0.565 41.483 42.059 -0.019 0.000 0.899 71 L HN 0.442 nan 8.230 nan 0.000 0.433 72 A N 0.066 122.861 122.820 -0.042 0.000 1.933 72 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 72 A C 2.272 179.841 177.584 -0.025 0.000 1.175 72 A CA 1.312 53.331 52.037 -0.029 0.000 0.628 72 A CB -0.562 18.416 19.000 -0.036 0.000 0.814 72 A HN 0.353 nan 8.150 nan 0.000 0.444 73 L N -1.216 119.986 121.223 -0.035 0.000 2.056 73 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 73 L C 2.862 179.718 176.870 -0.023 0.000 1.078 73 L CA 0.868 55.692 54.840 -0.027 0.000 0.749 73 L CB -0.436 41.603 42.059 -0.033 0.000 0.901 73 L HN 0.278 nan 8.230 nan 0.000 0.433 74 R N 0.171 120.655 120.500 -0.026 0.000 2.081 74 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 74 R C 1.976 178.267 176.300 -0.014 0.000 1.131 74 R CA 1.235 57.322 56.100 -0.021 0.000 0.960 74 R CB -0.462 29.822 30.300 -0.026 0.000 0.856 74 R HN 0.453 nan 8.270 nan 0.000 0.436 75 E N 0.692 120.885 120.200 -0.012 0.000 2.418 75 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 75 E C 0.516 177.115 176.600 -0.003 0.000 1.026 75 E CA 0.703 57.100 56.400 -0.005 0.000 0.862 75 E CB 0.227 29.925 29.700 -0.002 0.000 0.799 75 E HN 0.187 nan 8.360 nan 0.000 0.518 76 K N -0.990 119.406 120.400 -0.007 0.000 2.437 76 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 76 K C 0.577 177.171 176.600 -0.010 0.000 1.026 76 K CA 0.396 56.679 56.287 -0.007 0.000 1.153 76 K CB 1.063 33.557 32.500 -0.010 0.000 0.863 76 K HN 0.191 nan 8.250 nan 0.000 0.502 77 G N 1.220 110.016 108.800 -0.008 0.000 2.176 77 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 77 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 77 G C 0.088 174.984 174.900 -0.008 0.000 0.979 77 G CA -0.466 44.630 45.100 -0.006 0.000 0.641 77 G HN 0.186 nan 8.290 nan 0.000 0.530 78 I N 1.235 121.798 120.570 -0.012 0.000 2.471 78 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 78 I C 1.019 177.130 176.117 -0.011 0.000 1.079 78 I CA 0.311 61.603 61.300 -0.013 0.000 1.398 78 I CB 0.978 38.967 38.000 -0.018 0.000 1.403 78 I HN 0.266 nan 8.210 nan 0.000 0.530 79 E N 3.926 124.121 120.200 -0.008 0.000 2.603 79 E HA 0.281 4.631 4.350 -0.000 0.000 0.211 79 E C 0.311 176.907 176.600 -0.007 0.000 0.995 79 E CA -0.249 56.149 56.400 -0.004 0.000 0.990 79 E CB 1.041 30.744 29.700 0.004 0.000 1.036 79 E HN 0.738 nan 8.360 nan 0.000 0.475 80 A N 2.182 124.994 122.820 -0.013 0.000 2.287 80 A HA 0.453 4.773 4.320 -0.000 0.000 0.273 80 A C -2.373 175.192 177.584 -0.031 0.000 1.091 80 A CA -1.294 50.732 52.037 -0.018 0.000 0.817 80 A CB -0.010 18.978 19.000 -0.019 0.000 1.069 80 A HN -0.119 nan 8.150 nan 0.000 0.492 81 P HA 0.332 nan 4.420 nan 0.000 0.268 81 P C -1.000 176.253 177.300 -0.078 0.000 1.205 81 P CA 0.565 63.626 63.100 -0.065 0.000 0.771 81 P CB 0.326 31.974 31.700 -0.087 0.000 0.858 82 I N 2.653 123.172 120.570 -0.084 0.000 2.534 82 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 82 I C -0.773 175.272 176.117 -0.120 0.000 1.077 82 I CA -1.007 60.238 61.300 -0.093 0.000 1.051 82 I CB 2.001 39.960 38.000 -0.069 0.000 1.234 82 I HN 0.141 nan 8.210 nan 0.000 0.425 83 L N 7.843 128.971 121.223 -0.158 0.000 2.313 83 L HA 0.562 4.902 4.340 -0.000 0.000 0.283 83 L C -0.813 175.987 176.870 -0.117 0.000 1.013 83 L CA -0.379 54.340 54.840 -0.201 0.000 0.816 83 L CB 1.721 43.549 42.059 -0.385 0.000 1.236 83 L HN 0.319 nan 8.230 nan 0.000 0.419 84 V N 7.191 127.069 119.914 -0.061 0.000 2.408 84 V HA 0.119 4.239 4.120 -0.000 0.000 0.267 84 V C 1.298 177.412 176.094 0.033 0.000 1.047 84 V CA -0.090 62.210 62.300 -0.000 0.000 0.937 84 V CB 1.037 32.884 31.823 0.040 0.000 0.999 84 V HN 0.842 nan 8.190 nan 0.000 0.472 85 L N 4.194 125.443 121.223 0.045 0.000 2.313 85 L HA 0.161 4.501 4.340 -0.000 0.000 0.214 85 L C 1.644 178.574 176.870 0.099 0.000 1.119 85 L CA 1.041 55.938 54.840 0.095 0.000 0.809 85 L CB -0.325 41.772 42.059 0.064 0.000 0.933 85 L HN 0.784 nan 8.230 nan 0.000 0.449 86 G N -0.687 108.171 108.800 0.096 0.000 2.641 86 G HA2 0.610 4.570 3.960 -0.000 0.000 0.239 86 G HA3 0.610 4.570 3.960 -0.000 0.000 0.239 86 G C -0.594 174.384 174.900 0.129 0.000 1.402 86 G CA 0.050 45.200 45.100 0.083 0.000 1.046 86 G HN 0.177 nan 8.290 nan 0.000 0.565 87 A N -0.973 121.937 122.820 0.150 0.000 2.271 87 A HA 0.756 5.076 4.320 -0.000 0.000 0.288 87 A C 0.393 178.084 177.584 0.178 0.000 1.094 87 A CA 0.386 52.547 52.037 0.206 0.000 0.828 87 A CB 0.741 19.902 19.000 0.267 0.000 1.091 87 A HN 1.784 nan 8.150 nan 0.000 0.493 88 S N 0.090 115.913 115.700 0.204 0.000 2.671 88 S HA 0.694 5.164 4.470 -0.000 0.000 0.277 88 S C -0.785 174.078 174.600 0.438 0.000 1.165 88 S CA -1.056 57.309 58.200 0.276 0.000 0.822 88 S CB 1.045 64.407 63.200 0.269 0.000 1.150 88 S HN 0.731 nan 8.310 nan 0.000 0.479 89 R N 0.615 121.305 120.500 0.316 0.000 2.410 89 R HA 0.384 4.724 4.340 -0.000 0.000 0.288 89 R C -2.038 174.322 176.300 0.101 0.000 1.051 89 R CA -2.015 54.217 56.100 0.220 0.000 1.021 89 R CB 0.198 30.557 30.300 0.099 0.000 1.032 89 R HN 0.418 nan 8.270 nan 0.000 0.481 90 P HA -0.198 nan 4.420 nan 0.000 0.218 90 P C 0.697 177.816 177.300 -0.303 0.000 1.148 90 P CA 1.303 63.966 63.100 -0.729 0.000 0.822 90 P CB 0.224 31.431 31.700 -0.821 0.000 0.784 91 A N -0.847 121.888 122.820 -0.141 0.000 2.209 91 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 91 A C 1.455 179.030 177.584 -0.016 0.000 1.158 91 A CA 1.298 53.301 52.037 -0.057 0.000 0.742 91 A CB -0.767 18.215 19.000 -0.029 0.000 0.790 91 A HN 0.066 nan 8.150 nan 0.000 0.472 92 D N -0.657 119.747 120.400 0.006 0.000 2.369 92 D HA 0.299 4.939 4.640 -0.000 0.000 0.211 92 D C 1.851 178.155 176.300 0.005 0.000 1.077 92 D CA 0.753 54.770 54.000 0.028 0.000 0.842 92 D CB 0.209 41.053 40.800 0.073 0.000 0.947 92 D HN 0.366 nan 8.370 nan 0.000 0.509 93 A N 1.139 123.945 122.820 -0.022 0.000 1.940 93 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 93 A C 2.288 179.687 177.584 -0.307 0.000 1.176 93 A CA 1.950 53.932 52.037 -0.092 0.000 0.631 93 A CB -0.430 18.506 19.000 -0.106 0.000 0.814 93 A HN 0.240 nan 8.150 nan 0.000 0.446 94 A N -0.861 121.794 122.820 -0.274 0.000 1.930 94 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 94 A C 2.102 179.590 177.584 -0.159 0.000 1.175 94 A CA 1.641 53.536 52.037 -0.236 0.000 0.627 94 A CB -0.519 18.541 19.000 0.100 0.000 0.815 94 A HN 0.534 nan 8.150 nan 0.000 0.443 95 L N -0.302 120.860 121.223 -0.103 0.000 2.027 95 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 95 L C 2.778 179.567 176.870 -0.134 0.000 1.074 95 L CA 2.031 56.815 54.840 -0.095 0.000 0.745 95 L CB -0.746 41.289 42.059 -0.039 0.000 0.898 95 L HN 0.353 nan 8.230 nan 0.000 0.433 96 A N -0.756 121.993 122.820 -0.117 0.000 1.902 96 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 96 A C 2.436 179.917 177.584 -0.171 0.000 1.181 96 A CA 1.864 53.833 52.037 -0.114 0.000 0.623 96 A CB -1.115 17.843 19.000 -0.071 0.000 0.818 96 A HN 0.534 nan 8.150 nan 0.000 0.443 97 A N -0.720 121.956 122.820 -0.241 0.000 1.858 97 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 97 A C 2.233 179.572 177.584 -0.409 0.000 1.190 97 A CA 1.869 53.769 52.037 -0.228 0.000 0.617 97 A CB -0.743 18.133 19.000 -0.205 0.000 0.827 97 A HN 0.652 nan 8.150 nan 0.000 0.443 98 Q N -1.185 118.208 119.800 -0.678 0.000 2.181 98 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 98 Q C 1.254 176.928 176.000 -0.543 0.000 0.980 98 Q CA 1.585 56.724 55.803 -1.106 0.000 0.862 98 Q CB -0.072 28.269 28.738 -0.661 0.000 0.905 98 Q HN 0.632 nan 8.270 nan 0.000 0.429 99 Q N -0.022 119.606 119.800 -0.288 0.000 2.280 99 Q HA 0.121 4.461 4.340 -0.000 0.000 0.201 99 Q C -0.432 175.514 176.000 -0.091 0.000 0.890 99 Q CA -0.013 55.702 55.803 -0.146 0.000 0.947 99 Q CB 0.605 29.282 28.738 -0.102 0.000 1.081 99 Q HN 0.363 nan 8.270 nan 0.000 0.502 100 R N 0.428 120.874 120.500 -0.089 0.000 3.336 100 R HA -0.168 4.172 4.340 -0.000 0.000 0.260 100 R C -0.612 175.675 176.300 -0.021 0.000 1.032 100 R CA 0.396 56.490 56.100 -0.009 0.000 0.693 100 R CB -2.283 28.034 30.300 0.027 0.000 1.134 100 R HN 0.215 nan 8.270 nan 0.000 0.433 101 I N 0.651 121.193 120.570 -0.046 0.000 2.354 101 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 101 I C 0.839 176.928 176.117 -0.047 0.000 0.989 101 I CA -0.616 60.655 61.300 -0.048 0.000 1.188 101 I CB 1.768 39.737 38.000 -0.052 0.000 1.342 101 I HN 0.225 nan 8.210 nan 0.000 0.457 102 A N 7.695 130.489 122.820 -0.043 0.000 2.354 102 A HA 0.775 5.095 4.320 -0.000 0.000 0.269 102 A C -0.539 177.032 177.584 -0.021 0.000 1.109 102 A CA -0.267 51.757 52.037 -0.023 0.000 0.800 102 A CB 0.453 19.448 19.000 -0.007 0.000 1.045 102 A HN 0.691 nan 8.150 nan 0.000 0.489 103 L N 1.031 122.268 121.223 0.023 0.000 2.342 103 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 103 L C 0.193 177.183 176.870 0.201 0.000 1.008 103 L CA -0.648 54.248 54.840 0.094 0.000 0.818 103 L CB 2.227 44.362 42.059 0.126 0.000 1.296 103 L HN 0.637 nan 8.230 nan 0.000 0.427 104 T N 1.661 116.297 114.554 0.136 0.000 2.856 104 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 104 T C -0.560 174.138 174.700 -0.003 0.000 0.980 104 T CA -0.179 62.045 62.100 0.206 0.000 1.091 104 T CB 1.676 70.700 68.868 0.259 0.000 0.936 104 T HN 0.297 nan 8.240 nan 0.000 0.503 105 V N 5.361 125.264 119.914 -0.017 0.000 2.735 105 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 105 V C -0.987 175.061 176.094 -0.078 0.000 1.061 105 V CA -0.753 61.326 62.300 -0.369 0.000 0.913 105 V CB 1.456 32.944 31.823 -0.559 0.000 1.005 105 V HN 0.934 nan 8.190 nan 0.000 0.428 106 F N 3.415 123.207 119.950 -0.263 0.000 3.031 106 F HA 0.606 5.133 4.527 -0.000 0.000 0.365 106 F C 0.165 175.911 175.800 -0.089 0.000 1.128 106 F CA -0.736 57.173 58.000 -0.152 0.000 1.068 106 F CB 0.085 38.996 39.000 -0.148 0.000 1.280 106 F HN 0.287 nan 8.300 nan 0.000 0.529 107 R N 0.694 120.958 120.500 -0.393 0.000 2.621 107 R HA 0.421 4.761 4.340 -0.000 0.000 0.284 107 R C 0.878 177.124 176.300 -0.089 0.000 0.998 107 R CA 0.065 56.056 56.100 -0.180 0.000 0.895 107 R CB 2.056 32.230 30.300 -0.210 0.000 1.195 107 R HN 0.162 nan 8.270 nan 0.000 0.450 108 S N 0.524 116.209 115.700 -0.025 0.000 2.406 108 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 108 S C 1.204 175.821 174.600 0.028 0.000 1.020 108 S CA 1.538 59.739 58.200 0.003 0.000 0.965 108 S CB -0.161 63.043 63.200 0.006 0.000 0.798 108 S HN 0.751 nan 8.310 nan 0.000 0.488 109 D N -0.047 120.369 120.400 0.025 0.000 2.264 109 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 109 D C 1.415 177.736 176.300 0.035 0.000 0.966 109 D CA 0.477 54.492 54.000 0.025 0.000 0.864 109 D CB -0.904 39.906 40.800 0.016 0.000 0.933 109 D HN 0.649 nan 8.370 nan 0.000 0.499 110 W N 1.153 122.365 121.300 -0.148 0.000 2.378 110 W HA 0.010 4.670 4.660 -0.000 0.000 0.313 110 W C 2.011 178.452 176.519 -0.131 0.000 1.197 110 W CA 1.262 58.504 57.345 -0.172 0.000 1.304 110 W CB -0.304 28.971 29.460 -0.307 0.000 1.148 110 W HN -0.084 nan 8.180 nan 0.000 0.494 111 L N 0.395 121.735 121.223 0.195 0.000 2.012 111 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 111 L C 2.395 179.324 176.870 0.098 0.000 1.073 111 L CA 1.914 56.823 54.840 0.115 0.000 0.748 111 L CB -0.953 41.157 42.059 0.083 0.000 0.891 111 L HN 0.050 nan 8.230 nan 0.000 0.431 112 E N -0.364 119.873 120.200 0.061 0.000 2.118 112 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 112 E C 2.107 178.714 176.600 0.011 0.000 0.992 112 E CA 1.308 57.739 56.400 0.052 0.000 0.804 112 E CB 0.018 29.735 29.700 0.028 0.000 0.741 112 E HN 0.466 nan 8.360 nan 0.000 0.458 113 E N -0.179 119.977 120.200 -0.074 0.000 2.076 113 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 113 E C 2.030 178.543 176.600 -0.146 0.000 0.979 113 E CA 0.629 56.952 56.400 -0.129 0.000 0.807 113 E CB 0.021 29.592 29.700 -0.216 0.000 0.761 113 E HN 0.213 nan 8.360 nan 0.000 0.454 114 A N 0.514 123.182 122.820 -0.253 0.000 1.933 114 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 114 A C 2.304 180.022 177.584 0.223 0.000 1.175 114 A CA 1.625 53.566 52.037 -0.160 0.000 0.628 114 A CB -0.470 18.292 19.000 -0.396 0.000 0.814 114 A HN 0.152 nan 8.150 nan 0.000 0.444 115 S N -0.207 115.670 115.700 0.296 0.000 2.359 115 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 115 S C 2.270 176.988 174.600 0.196 0.000 1.035 115 S CA 1.312 59.688 58.200 0.293 0.000 1.018 115 S CB -0.444 62.920 63.200 0.273 0.000 0.876 115 S HN 0.812 nan 8.310 nan 0.000 0.448 116 A N 0.417 123.302 122.820 0.109 0.000 2.015 116 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 116 A C 2.034 179.658 177.584 0.067 0.000 1.163 116 A CA 0.961 53.035 52.037 0.062 0.000 0.646 116 A CB -0.389 18.627 19.000 0.025 0.000 0.806 116 A HN 0.459 nan 8.150 nan 0.000 0.448 117 L N -2.718 118.558 121.223 0.088 0.000 2.354 117 L HA 0.161 4.501 4.340 -0.000 0.000 0.212 117 L C 0.488 177.472 176.870 0.190 0.000 1.091 117 L CA 0.300 55.198 54.840 0.096 0.000 0.828 117 L CB 0.157 42.245 42.059 0.048 0.000 0.973 117 L HN 0.481 nan 8.230 nan 0.000 0.461 118 Y N -0.925 119.431 120.300 0.093 0.000 2.364 118 Y HA 0.242 4.792 4.550 -0.000 0.000 0.340 118 Y C 0.869 176.865 175.900 0.160 0.000 0.975 118 Y CA -0.926 57.245 58.100 0.118 0.000 1.089 118 Y CB 1.552 40.116 38.460 0.174 0.000 1.192 118 Y HN -0.022 nan 8.280 nan 0.000 0.454 119 S N 1.916 117.355 115.700 -0.435 0.000 2.589 119 S HA 0.711 5.181 4.470 -0.000 0.000 0.235 119 S C 0.557 174.811 174.600 -0.577 0.000 1.051 119 S CA 0.143 58.162 58.200 -0.301 0.000 0.978 119 S CB 0.594 63.691 63.200 -0.173 0.000 0.929 119 S HN 1.285 nan 8.310 nan 0.000 0.523 120 G N 1.964 110.023 108.800 -1.236 0.000 2.362 120 G HA2 0.316 4.276 3.960 -0.000 0.000 0.288 120 G HA3 0.316 4.276 3.960 -0.000 0.000 0.288 120 G C -2.840 171.684 174.900 -0.626 0.000 1.305 120 G CA -0.136 44.166 45.100 -1.330 0.000 0.910 120 G HN -0.011 nan 8.290 nan 0.000 0.518 121 P HA 0.304 nan 4.420 nan 0.000 0.259 121 P C 0.030 177.228 177.300 -0.171 0.000 1.233 121 P CA 0.081 62.959 63.100 -0.369 0.000 0.827 121 P CB 0.278 31.823 31.700 -0.259 0.000 1.154 122 F N 3.581 123.570 119.950 0.065 0.000 2.389 122 F HA 0.350 4.877 4.527 -0.000 0.000 0.337 122 F C -1.641 174.326 175.800 0.278 0.000 1.112 122 F CA -2.622 55.486 58.000 0.180 0.000 1.192 122 F CB -0.225 38.871 39.000 0.159 0.000 1.185 122 F HN -0.116 nan 8.300 nan 0.000 0.552 123 P HA 0.366 nan 4.420 nan 0.000 0.288 123 P C -0.823 176.492 177.300 0.024 0.000 1.267 123 P CA -0.161 63.085 63.100 0.244 0.000 0.815 123 P CB 1.542 33.288 31.700 0.078 0.000 0.989 124 I N 3.128 123.646 120.570 -0.086 0.000 2.354 124 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 124 I C 0.310 176.026 176.117 -0.668 0.000 0.989 124 I CA -0.824 60.235 61.300 -0.401 0.000 1.188 124 I CB 0.736 38.369 38.000 -0.611 0.000 1.342 124 I HN 0.337 nan 8.210 nan 0.000 0.457 125 H N 5.630 124.491 119.070 -0.349 0.000 2.517 125 H HA 0.470 5.026 4.556 -0.000 0.000 0.317 125 H C -1.015 174.142 175.328 -0.285 0.000 1.080 125 H CA -0.046 55.874 56.048 -0.213 0.000 1.301 125 H CB 0.818 30.566 29.762 -0.024 0.000 1.425 125 H HN 0.306 nan 8.280 nan 0.000 0.471 126 F N 1.527 121.569 119.950 0.154 0.000 2.492 126 F HA 0.314 4.841 4.527 -0.000 0.000 0.327 126 F C 0.468 176.358 175.800 0.150 0.000 1.079 126 F CA -0.568 57.500 58.000 0.113 0.000 0.967 126 F CB 1.260 40.248 39.000 -0.021 0.000 1.169 126 F HN 0.513 nan 8.300 nan 0.000 0.472 127 H N 3.357 122.614 119.070 0.313 0.000 2.587 127 H HA 0.318 4.873 4.556 -0.000 0.000 0.325 127 H C -0.622 174.880 175.328 0.291 0.000 1.012 127 H CA -0.850 55.380 56.048 0.303 0.000 1.213 127 H CB 2.349 32.295 29.762 0.307 0.000 1.431 127 H HN 0.459 nan 8.280 nan 0.000 0.492 131 D N 1.987 122.317 120.400 -0.117 0.000 2.352 131 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 131 D C 0.882 177.142 176.300 -0.067 0.000 1.224 131 D CA 0.330 54.270 54.000 -0.100 0.000 0.879 131 D CB 1.097 41.867 40.800 -0.051 0.000 1.057 131 D HN 0.732 nan 8.370 nan 0.000 0.491 132 T N 0.301 114.788 114.554 -0.112 0.000 3.057 132 T HA 0.296 4.646 4.350 -0.000 0.000 0.254 132 T C 1.263 175.929 174.700 -0.056 0.000 1.094 132 T CA 0.266 62.284 62.100 -0.136 0.000 1.088 132 T CB 0.588 69.324 68.868 -0.221 0.000 0.934 132 T HN 0.428 nan 8.240 nan 0.000 0.497 133 G N -0.007 108.836 108.800 0.071 0.000 4.569 133 G HA2 0.066 4.026 3.960 -0.000 0.000 0.221 133 G HA3 0.066 4.026 3.960 -0.000 0.000 0.221 133 G C 0.601 175.695 174.900 0.324 0.000 0.778 133 G CA 0.066 45.330 45.100 0.273 0.000 1.115 133 G HN 0.157 nan 8.290 nan 0.000 0.774 134 M N 0.650 120.350 119.600 0.168 0.000 2.501 134 M HA 0.237 4.717 4.480 -0.000 0.000 0.261 134 M C 1.999 178.347 176.300 0.081 0.000 1.129 134 M CA 1.734 57.118 55.300 0.140 0.000 1.126 134 M CB -0.328 32.330 32.600 0.096 0.000 1.359 134 M HN 1.081 nan 8.290 nan 0.000 0.471 135 G N 1.180 110.013 108.800 0.056 0.000 2.166 135 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 135 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 135 G C 0.950 175.839 174.900 -0.018 0.000 0.986 135 G CA 1.222 46.337 45.100 0.025 0.000 0.683 135 G HN 0.471 nan 8.290 nan 0.000 0.527 136 R N -0.866 119.605 120.500 -0.048 0.000 1.991 136 R HA 0.625 4.965 4.340 -0.000 0.000 0.205 136 R C 0.979 177.168 176.300 -0.186 0.000 1.356 136 R CA 0.402 56.444 56.100 -0.097 0.000 1.066 136 R CB -0.010 30.235 30.300 -0.092 0.000 0.854 136 R HN 0.329 nan 8.270 nan 0.000 0.487 137 L N -0.518 120.530 121.223 -0.292 0.000 2.303 137 L HA 0.605 4.945 4.340 -0.000 0.000 0.266 137 L C -0.344 176.266 176.870 -0.433 0.000 1.011 137 L CA -0.516 53.995 54.840 -0.549 0.000 0.818 137 L CB 2.111 43.674 42.059 -0.827 0.000 1.326 137 L HN 0.786 nan 8.230 nan 0.000 0.435 138 G N 0.197 108.734 108.800 -0.438 0.000 2.428 138 G HA2 0.052 4.012 3.960 -0.000 0.000 0.681 138 G HA3 0.052 4.012 3.960 -0.000 0.000 0.681 138 G C -1.848 173.067 174.900 0.025 0.000 1.340 138 G CA -0.742 44.261 45.100 -0.163 0.000 0.915 138 G HN 0.430 nan 8.290 nan 0.000 0.645 139 V N 0.883 120.838 119.914 0.068 0.000 2.686 139 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 139 V C 0.994 177.160 176.094 0.120 0.000 1.057 139 V CA 0.416 62.784 62.300 0.113 0.000 1.012 139 V CB 1.536 33.434 31.823 0.125 0.000 1.006 139 V HN 0.860 nan 8.190 nan 0.000 0.477 140 K N 2.042 122.527 120.400 0.143 0.000 2.474 140 K HA 0.220 4.540 4.320 -0.000 0.000 0.202 140 K C -0.280 176.480 176.600 0.268 0.000 1.248 140 K CA 0.094 56.486 56.287 0.177 0.000 0.946 140 K CB 0.517 33.086 32.500 0.115 0.000 1.102 140 K HN 0.900 nan 8.250 nan 0.000 0.541 141 D N 0.119 120.609 120.400 0.150 0.000 2.272 141 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 141 D C 0.758 176.820 176.300 -0.396 0.000 0.990 141 D CA -0.756 53.216 54.000 -0.048 0.000 0.931 141 D CB 1.502 42.254 40.800 -0.080 0.000 1.195 141 D HN 0.018 nan 8.370 nan 0.000 0.477 142 E N 0.761 120.310 120.200 -1.084 0.000 2.038 142 E HA -0.333 4.017 4.350 -0.000 0.000 0.195 142 E C 1.246 177.468 176.600 -0.629 0.000 1.000 142 E CA 1.313 56.789 56.400 -1.540 0.000 0.803 142 E CB 0.015 28.814 29.700 -1.501 0.000 0.750 142 E HN 0.641 nan 8.360 nan 0.000 0.448 143 E N -0.268 119.698 120.200 -0.391 0.000 2.418 143 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 143 E C 1.780 178.307 176.600 -0.122 0.000 1.026 143 E CA 0.342 56.615 56.400 -0.212 0.000 0.862 143 E CB 0.239 29.844 29.700 -0.159 0.000 0.799 143 E HN 0.232 nan 8.360 nan 0.000 0.518 144 E N -0.483 119.653 120.200 -0.106 0.000 2.086 144 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 144 E C 1.883 178.481 176.600 -0.003 0.000 0.975 144 E CA 0.949 57.329 56.400 -0.034 0.000 0.813 144 E CB 0.046 29.745 29.700 -0.002 0.000 0.768 144 E HN 0.189 nan 8.360 nan 0.000 0.457 145 T N 1.474 116.039 114.554 0.017 0.000 2.674 145 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 145 T C 1.862 176.592 174.700 0.050 0.000 1.039 145 T CA 1.291 63.445 62.100 0.091 0.000 1.150 145 T CB -0.061 68.964 68.868 0.262 0.000 0.864 145 T HN 0.126 nan 8.240 nan 0.000 0.427 146 K N 0.527 120.929 120.400 0.004 0.000 2.097 146 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 146 K C 2.593 179.197 176.600 0.007 0.000 1.049 146 K CA 0.659 56.947 56.287 0.003 0.000 0.933 146 K CB -0.085 32.391 32.500 -0.039 0.000 0.717 146 K HN 0.030 nan 8.250 nan 0.000 0.442 147 R N 1.253 121.751 120.500 -0.004 0.000 2.092 147 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 147 R C 2.084 178.398 176.300 0.023 0.000 1.119 147 R CA 1.059 57.163 56.100 0.006 0.000 0.970 147 R CB -0.306 29.991 30.300 -0.004 0.000 0.864 147 R HN 0.230 nan 8.270 nan 0.000 0.440 148 I N -0.012 120.569 120.570 0.019 0.000 2.163 148 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 148 I C 2.351 178.490 176.117 0.037 0.000 1.081 148 I CA 0.890 62.197 61.300 0.013 0.000 1.353 148 I CB -0.292 37.703 38.000 -0.008 0.000 1.054 148 I HN -0.100 nan 8.210 nan 0.000 0.407 149 V N 1.227 121.169 119.914 0.047 0.000 2.282 149 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 149 V C 2.729 178.870 176.094 0.079 0.000 1.057 149 V CA 2.174 64.513 62.300 0.065 0.000 1.032 149 V CB -1.101 30.758 31.823 0.061 0.000 0.645 149 V HN 0.521 nan 8.190 nan 0.000 0.447 150 A N -0.558 122.300 122.820 0.063 0.000 1.883 150 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 150 A C 2.223 179.863 177.584 0.094 0.000 1.186 150 A CA 1.935 54.010 52.037 0.065 0.000 0.624 150 A CB -0.599 18.426 19.000 0.042 0.000 0.822 150 A HN 0.499 nan 8.150 nan 0.000 0.444 151 L N -0.711 120.576 121.223 0.106 0.000 2.191 151 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 151 L C 2.385 179.422 176.870 0.278 0.000 1.103 151 L CA 0.924 55.861 54.840 0.162 0.000 0.769 151 L CB -0.280 41.868 42.059 0.147 0.000 0.908 151 L HN 0.429 nan 8.230 nan 0.000 0.438 152 I N -0.999 119.723 120.570 0.253 0.000 2.235 152 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 152 I C 2.420 178.719 176.117 0.303 0.000 1.085 152 I CA 0.707 62.227 61.300 0.367 0.000 1.378 152 I CB -0.044 38.108 38.000 0.253 0.000 1.076 152 I HN 0.128 nan 8.210 nan 0.000 0.415 153 E N 0.986 121.299 120.200 0.189 0.000 2.097 153 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 153 E C 2.197 178.866 176.600 0.116 0.000 1.000 153 E CA 1.399 57.880 56.400 0.135 0.000 0.804 153 E CB -0.197 29.558 29.700 0.090 0.000 0.740 153 E HN 0.175 nan 8.360 nan 0.000 0.454 154 R N -0.450 120.117 120.500 0.112 0.000 2.152 154 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 154 R C 0.459 176.777 176.300 0.030 0.000 1.117 154 R CA 0.727 56.863 56.100 0.062 0.000 0.981 154 R CB -0.072 30.262 30.300 0.058 0.000 0.870 154 R HN 0.186 nan 8.270 nan 0.000 0.451 155 H N 1.121 120.180 119.070 -0.018 0.000 2.562 155 H HA 0.135 4.690 4.556 -0.000 0.000 0.314 155 H C -1.700 173.562 175.328 -0.111 0.000 1.079 155 H CA -2.312 53.636 56.048 -0.167 0.000 1.349 155 H CB 2.026 31.464 29.762 -0.540 0.000 1.432 155 H HN 0.037 nan 8.280 nan 0.000 0.479 156 P HA -0.125 nan 4.420 nan 0.000 0.220 156 P C 0.216 177.405 177.300 -0.184 0.000 1.148 156 P CA 1.381 64.376 63.100 -0.175 0.000 0.803 156 P CB 0.416 31.907 31.700 -0.349 0.000 0.782 157 H N -2.796 116.487 119.070 0.355 0.000 2.652 157 H HA 0.248 4.804 4.556 -0.000 0.000 0.274 157 H C 0.064 175.659 175.328 0.446 0.000 1.021 157 H CA -0.356 55.889 56.048 0.328 0.000 1.187 157 H CB -0.146 29.831 29.762 0.359 0.000 1.505 157 H HN 0.009 nan 8.280 nan 0.000 0.530 158 F N 1.553 121.670 119.950 0.278 0.000 2.410 158 F HA 0.399 4.926 4.527 -0.000 0.000 0.349 158 F C 0.124 176.037 175.800 0.187 0.000 1.117 158 F CA -1.547 56.603 58.000 0.251 0.000 1.104 158 F CB 1.005 40.211 39.000 0.344 0.000 1.122 158 F HN -0.262 nan 8.300 nan 0.000 0.483 159 V N 5.122 125.199 119.914 0.270 0.000 2.588 159 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 159 V C -0.700 175.531 176.094 0.230 0.000 1.042 159 V CA -0.912 61.493 62.300 0.175 0.000 0.877 159 V CB 2.345 34.172 31.823 0.007 0.000 0.996 159 V HN 0.460 nan 8.190 nan 0.000 0.425 160 L N 3.718 125.065 121.223 0.208 0.000 2.302 160 L HA 0.402 4.742 4.340 -0.000 0.000 0.285 160 L C 1.166 178.088 176.870 0.087 0.000 1.090 160 L CA 0.695 55.635 54.840 0.166 0.000 0.866 160 L CB 0.383 42.517 42.059 0.125 0.000 1.244 160 L HN 0.861 nan 8.230 nan 0.000 0.435 161 E N 2.794 123.020 120.200 0.043 0.000 2.230 161 E HA 0.204 4.554 4.350 -0.000 0.000 0.192 161 E C 0.532 176.964 176.600 -0.280 0.000 0.987 161 E CA 0.617 56.982 56.400 -0.057 0.000 0.841 161 E CB 0.376 30.089 29.700 0.021 0.000 0.783 161 E HN 0.795 nan 8.360 nan 0.000 0.481 162 G N 0.249 108.757 108.800 -0.487 0.000 2.606 162 G HA2 0.499 4.459 3.960 -0.000 0.000 0.300 162 G HA3 0.499 4.459 3.960 -0.000 0.000 0.300 162 G C -1.725 173.131 174.900 -0.074 0.000 1.360 162 G CA -0.510 44.386 45.100 -0.339 0.000 0.783 162 G HN 0.223 nan 8.290 nan 0.000 0.484 163 L N -1.423 119.881 121.223 0.136 0.000 2.556 163 L HA 0.924 5.264 4.340 -0.000 0.000 0.257 163 L C -1.408 175.587 176.870 0.208 0.000 0.955 163 L CA -1.145 53.808 54.840 0.189 0.000 0.850 163 L CB 2.195 44.297 42.059 0.072 0.000 1.398 163 L HN 1.258 nan 8.230 nan 0.000 0.412 164 Y N -0.497 119.706 120.300 -0.163 0.000 2.725 164 Y HA 0.909 5.459 4.550 -0.000 0.000 0.333 164 Y C -1.015 174.642 175.900 -0.404 0.000 1.242 164 Y CA -0.651 57.194 58.100 -0.425 0.000 1.059 164 Y CB 1.358 39.181 38.460 -1.060 0.000 1.306 164 Y HN 0.830 nan 8.280 nan 0.000 0.454 165 T N -0.431 113.715 114.554 -0.680 0.000 2.838 165 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 165 T C -2.375 171.993 174.700 -0.552 0.000 1.113 165 T CA -0.477 61.173 62.100 -0.749 0.000 1.008 165 T CB 1.274 69.533 68.868 -1.015 0.000 1.259 165 T HN 0.987 nan 8.240 nan 0.000 0.520 166 H N 0.455 119.178 119.070 -0.577 0.000 2.667 166 H HA 0.611 5.167 4.556 -0.000 0.000 0.353 166 H C -1.489 173.639 175.328 -0.334 0.000 1.072 166 H CA -0.746 55.069 56.048 -0.389 0.000 1.214 166 H CB 0.481 30.151 29.762 -0.153 0.000 1.600 166 H HN 0.357 nan 8.280 nan 0.000 0.527 167 F N 3.140 122.865 119.950 -0.375 0.000 2.410 167 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 167 F C 1.348 177.046 175.800 -0.169 0.000 1.106 167 F CA -0.003 57.908 58.000 -0.148 0.000 1.163 167 F CB 1.331 40.397 39.000 0.109 0.000 1.129 167 F HN 0.777 nan 8.300 nan 0.000 0.516 168 A N 1.555 124.533 122.820 0.263 0.000 2.081 168 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 168 A C 1.354 179.058 177.584 0.200 0.000 1.158 168 A CA 1.293 53.452 52.037 0.203 0.000 0.724 168 A CB -0.594 18.556 19.000 0.249 0.000 0.826 168 A HN 0.750 nan 8.150 nan 0.000 0.463 169 T N -4.927 109.808 114.554 0.302 0.000 3.442 169 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 169 T C 1.040 175.854 174.700 0.190 0.000 1.007 169 T CA 0.560 62.792 62.100 0.220 0.000 0.962 169 T CB 0.220 69.230 68.868 0.237 0.000 1.187 169 T HN 0.374 nan 8.240 nan 0.000 0.490 170 A N 2.443 125.384 122.820 0.202 0.000 2.070 170 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 170 A C 2.003 179.556 177.584 -0.052 0.000 1.159 170 A CA 1.456 53.515 52.037 0.038 0.000 0.656 170 A CB -0.417 18.686 19.000 0.172 0.000 0.800 170 A HN 0.739 nan 8.150 nan 0.000 0.453 171 D N -0.322 120.091 120.400 0.020 0.000 2.339 171 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 171 D C 0.158 176.452 176.300 -0.010 0.000 1.050 171 D CA 0.022 54.022 54.000 0.001 0.000 0.856 171 D CB -0.260 40.572 40.800 0.053 0.000 0.922 171 D HN 0.505 nan 8.370 nan 0.000 0.518 172 E N 0.540 120.741 120.200 0.002 0.000 2.229 172 E HA 0.163 4.513 4.350 -0.000 0.000 0.283 172 E C 1.179 177.775 176.600 -0.008 0.000 1.030 172 E CA -0.475 55.930 56.400 0.009 0.000 0.836 172 E CB 2.398 32.122 29.700 0.039 0.000 1.068 172 E HN -0.197 nan 8.360 nan 0.000 0.401 173 V N 3.344 123.252 119.914 -0.011 0.000 2.282 173 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 173 V C 1.134 177.235 176.094 0.011 0.000 1.057 173 V CA 1.510 63.802 62.300 -0.014 0.000 1.032 173 V CB -0.692 31.125 31.823 -0.010 0.000 0.645 173 V HN 0.754 nan 8.190 nan 0.000 0.447 174 N N 1.288 120.004 118.700 0.026 0.000 2.427 174 N HA -0.039 4.701 4.740 -0.000 0.000 0.269 174 N C 0.898 176.455 175.510 0.079 0.000 1.235 174 N CA 0.514 53.593 53.050 0.049 0.000 0.934 174 N CB 0.621 39.138 38.487 0.049 0.000 1.121 174 N HN 0.550 nan 8.380 nan 0.000 0.480 175 T N -0.143 114.465 114.554 0.090 0.000 3.206 175 T HA 0.113 4.463 4.350 -0.000 0.000 0.253 175 T C 0.471 175.281 174.700 0.183 0.000 1.042 175 T CA -0.182 61.999 62.100 0.136 0.000 0.931 175 T CB 0.105 69.037 68.868 0.107 0.000 1.029 175 T HN 0.391 nan 8.240 nan 0.000 0.564 176 D N 0.667 121.163 120.400 0.160 0.000 2.117 176 D HA -0.036 4.604 4.640 -0.000 0.000 0.198 176 D C 1.282 177.718 176.300 0.227 0.000 0.982 176 D CA 0.974 55.069 54.000 0.160 0.000 0.828 176 D CB -0.279 40.596 40.800 0.125 0.000 0.967 176 D HN 0.442 nan 8.370 nan 0.000 0.464 177 Y N -0.298 120.089 120.300 0.145 0.000 2.314 177 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 177 Y C 1.843 177.883 175.900 0.232 0.000 1.129 177 Y CA 0.622 58.838 58.100 0.193 0.000 1.201 177 Y CB -0.259 38.295 38.460 0.156 0.000 0.999 177 Y HN -0.052 nan 8.280 nan 0.000 0.541 178 F N 0.594 120.595 119.950 0.085 0.000 2.102 178 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 178 F C 2.652 178.345 175.800 -0.179 0.000 1.105 178 F CA 2.008 59.936 58.000 -0.120 0.000 1.239 178 F CB -0.836 38.060 39.000 -0.172 0.000 0.991 178 F HN 0.081 nan 8.300 nan 0.000 0.474 179 S N -0.756 114.886 115.700 -0.097 0.000 2.423 179 S HA -0.265 4.205 4.470 -0.000 0.000 0.231 179 S C 1.969 176.516 174.600 -0.088 0.000 1.014 179 S CA 1.007 59.116 58.200 -0.151 0.000 0.965 179 S CB -1.513 61.674 63.200 -0.022 0.000 0.785 179 S HN 0.648 nan 8.310 nan 0.000 0.495 180 Y N 2.273 122.472 120.300 -0.168 0.000 2.200 180 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 180 Y C 2.450 178.225 175.900 -0.208 0.000 1.137 180 Y CA 1.669 59.655 58.100 -0.190 0.000 1.163 180 Y CB -0.675 37.621 38.460 -0.274 0.000 0.988 180 Y HN 0.259 nan 8.280 nan 0.000 0.518 181 Q N -1.251 118.212 119.800 -0.561 0.000 2.079 181 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 181 Q C 2.089 177.992 176.000 -0.162 0.000 0.974 181 Q CA 1.806 57.340 55.803 -0.449 0.000 0.840 181 Q CB -0.564 28.134 28.738 -0.068 0.000 0.898 181 Q HN 0.651 nan 8.270 nan 0.000 0.430 182 Y N 1.497 121.609 120.300 -0.313 0.000 2.128 182 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 182 Y C 2.370 178.243 175.900 -0.046 0.000 1.154 182 Y CA 1.967 59.971 58.100 -0.159 0.000 1.149 182 Y CB -0.426 37.744 38.460 -0.483 0.000 0.976 182 Y HN 0.001 nan 8.280 nan 0.000 0.505 183 T N 0.910 115.430 114.554 -0.057 0.000 2.746 183 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 183 T C 2.039 176.701 174.700 -0.063 0.000 1.039 183 T CA 1.327 63.404 62.100 -0.038 0.000 1.142 183 T CB -0.216 68.657 68.868 0.008 0.000 0.866 183 T HN 0.207 nan 8.240 nan 0.000 0.444 184 R N 0.009 120.347 120.500 -0.269 0.000 2.105 184 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 184 R C 2.185 178.371 176.300 -0.190 0.000 1.135 184 R CA 1.093 57.008 56.100 -0.309 0.000 0.967 184 R CB -0.773 29.195 30.300 -0.552 0.000 0.861 184 R HN 0.399 nan 8.270 nan 0.000 0.442 185 F N 1.383 121.127 119.950 -0.343 0.000 2.084 185 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 185 F C 2.145 177.714 175.800 -0.384 0.000 1.111 185 F CA 1.237 59.019 58.000 -0.362 0.000 1.224 185 F CB -0.660 38.149 39.000 -0.319 0.000 0.991 185 F HN -0.092 nan 8.300 nan 0.000 0.471 186 L N -0.544 120.431 121.223 -0.413 0.000 2.081 186 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 186 L C 2.705 179.276 176.870 -0.497 0.000 1.080 186 L CA 1.499 56.038 54.840 -0.503 0.000 0.754 186 L CB -0.958 40.872 42.059 -0.383 0.000 0.893 186 L HN 0.271 nan 8.230 nan 0.000 0.433 187 H N -0.700 118.119 119.070 -0.419 0.000 2.363 187 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 187 H C 2.344 177.241 175.328 -0.719 0.000 1.074 187 H CA 1.501 57.296 56.048 -0.421 0.000 1.354 187 H CB -0.002 29.575 29.762 -0.308 0.000 1.397 187 H HN 0.372 nan 8.280 nan 0.000 0.516 188 M N 0.485 119.617 119.600 -0.780 0.000 2.460 188 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 188 M C 2.159 177.917 176.300 -0.904 0.000 1.071 188 M CA 0.721 55.219 55.300 -1.337 0.000 1.096 188 M CB -0.010 32.000 32.600 -0.983 0.000 1.408 188 M HN 0.133 nan 8.290 nan 0.000 0.463 189 L N -0.149 120.640 121.223 -0.725 0.000 2.275 189 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 189 L C 2.092 178.746 176.870 -0.360 0.000 1.119 189 L CA 0.643 55.137 54.840 -0.577 0.000 0.790 189 L CB -0.466 41.174 42.059 -0.697 0.000 0.919 189 L HN 0.251 nan 8.230 nan 0.000 0.443 190 E N -0.757 119.223 120.200 -0.366 0.000 2.511 190 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 190 E C 1.465 178.103 176.600 0.063 0.000 1.066 190 E CA 0.478 56.783 56.400 -0.158 0.000 0.871 190 E CB 0.021 29.636 29.700 -0.141 0.000 0.863 190 E HN 0.551 nan 8.360 nan 0.000 0.520 191 W N 0.579 121.830 121.300 -0.082 0.000 3.139 191 W HA 0.190 4.850 4.660 -0.000 0.000 0.260 191 W C 0.509 176.998 176.519 -0.050 0.000 1.312 191 W CA -0.272 57.041 57.345 -0.053 0.000 1.606 191 W CB -0.349 29.085 29.460 -0.044 0.000 1.118 191 W HN -0.099 nan 8.180 nan 0.000 0.675 192 L N 2.969 124.263 121.223 0.118 0.000 2.307 192 L HA 0.218 4.558 4.340 -0.000 0.000 0.282 192 L C -0.296 176.595 176.870 0.034 0.000 1.051 192 L CA -1.648 53.227 54.840 0.057 0.000 0.804 192 L CB 1.084 43.140 42.059 -0.005 0.000 1.197 192 L HN -0.360 nan 8.230 nan 0.000 0.431 193 P HA -0.075 nan 4.420 nan 0.000 0.215 193 P C 0.209 177.516 177.300 0.011 0.000 1.157 193 P CA 0.820 63.935 63.100 0.025 0.000 0.863 193 P CB 0.245 31.962 31.700 0.029 0.000 0.787 194 S N -0.945 114.761 115.700 0.010 0.000 2.521 194 S HA 0.451 4.921 4.470 -0.000 0.000 0.295 194 S C -0.194 174.400 174.600 -0.010 0.000 1.098 194 S CA -1.002 57.200 58.200 0.003 0.000 0.999 194 S CB 2.206 65.414 63.200 0.014 0.000 1.034 194 S HN -0.095 nan 8.310 nan 0.000 0.483 195 R N 2.111 122.598 120.500 -0.023 0.000 2.351 195 R HA 0.267 4.607 4.340 -0.000 0.000 0.318 195 R C -2.304 173.987 176.300 -0.015 0.000 1.055 195 R CA -1.290 54.786 56.100 -0.040 0.000 0.968 195 R CB -0.120 30.153 30.300 -0.045 0.000 0.974 195 R HN 0.510 nan 8.270 nan 0.000 0.439 196 P HA 0.035 nan 4.420 nan 0.000 0.271 196 P C -1.837 175.467 177.300 0.005 0.000 1.233 196 P CA -0.998 62.101 63.100 -0.001 0.000 0.789 196 P CB 0.374 32.066 31.700 -0.013 0.000 0.951 197 P HA -0.086 nan 4.420 nan 0.000 0.218 197 P C -0.130 177.181 177.300 0.018 0.000 1.148 197 P CA 1.500 64.610 63.100 0.016 0.000 0.822 197 P CB 0.303 32.007 31.700 0.007 0.000 0.784 198 L N 0.154 121.379 121.223 0.004 0.000 2.343 198 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 198 L C -0.610 176.365 176.870 0.175 0.000 0.996 198 L CA -0.879 53.991 54.840 0.050 0.000 0.831 198 L CB 2.575 44.628 42.059 -0.009 0.000 1.232 198 L HN -0.365 nan 8.230 nan 0.000 0.413 199 V N 2.724 122.771 119.914 0.221 0.000 2.407 199 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 199 V C -0.636 175.689 176.094 0.385 0.000 1.018 199 V CA -0.602 61.827 62.300 0.215 0.000 0.842 199 V CB 1.353 33.146 31.823 -0.050 0.000 0.996 199 V HN 0.861 nan 8.190 nan 0.000 0.426 200 H N 1.492 120.685 119.070 0.205 0.000 2.895 200 H HA 0.742 5.298 4.556 -0.000 0.000 0.373 200 H C 0.343 175.767 175.328 0.160 0.000 1.174 200 H CA -0.455 55.733 56.048 0.234 0.000 1.144 200 H CB 1.868 31.719 29.762 0.149 0.000 1.793 200 H HN 0.611 nan 8.280 nan 0.000 0.551 201 C N -0.334 119.091 119.300 0.209 0.000 4.673 201 C HA 0.737 5.197 4.460 -0.000 0.000 0.528 201 C C 0.894 175.919 174.990 0.059 0.000 1.406 201 C CA 0.235 59.169 59.018 -0.140 0.000 2.438 201 C CB -0.479 27.071 27.740 -0.317 0.000 3.494 201 C HN 0.999 nan 8.230 nan 0.000 0.537 202 A N 3.436 126.485 122.820 0.381 0.000 2.366 202 A HA 0.640 4.960 4.320 -0.000 0.000 0.272 202 A C 0.246 178.065 177.584 0.391 0.000 1.135 202 A CA 0.087 52.410 52.037 0.478 0.000 0.804 202 A CB 0.299 19.589 19.000 0.483 0.000 1.064 202 A HN 0.792 nan 8.150 nan 0.000 0.499 203 N N 1.413 120.354 118.700 0.401 0.000 2.593 203 N HA 0.251 4.991 4.740 -0.000 0.000 0.304 203 N C 0.933 176.648 175.510 0.342 0.000 1.296 203 N CA -0.058 53.215 53.050 0.372 0.000 0.950 203 N CB -0.417 38.304 38.487 0.389 0.000 1.127 203 N HN 0.283 nan 8.380 nan 0.000 0.587 204 S N -0.708 115.167 115.700 0.291 0.000 2.365 204 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 204 S C 1.866 176.586 174.600 0.200 0.000 1.039 204 S CA 1.630 59.985 58.200 0.257 0.000 1.033 204 S CB -0.902 62.313 63.200 0.025 0.000 0.887 204 S HN 0.710 nan 8.310 nan 0.000 0.447 205 A N 1.509 124.417 122.820 0.148 0.000 1.858 205 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 205 A C 2.375 179.949 177.584 -0.017 0.000 1.190 205 A CA 1.890 53.952 52.037 0.042 0.000 0.617 205 A CB -1.217 17.808 19.000 0.042 0.000 0.827 205 A HN 0.545 nan 8.150 nan 0.000 0.443 206 A N 0.054 122.952 122.820 0.130 0.000 1.969 206 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 206 A C 2.458 180.164 177.584 0.203 0.000 1.169 206 A CA 2.206 54.371 52.037 0.214 0.000 0.635 206 A CB -0.831 18.507 19.000 0.563 0.000 0.810 206 A HN 0.934 nan 8.150 nan 0.000 0.445 207 S N -0.255 115.570 115.700 0.207 0.000 2.406 207 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 207 S C 1.736 176.369 174.600 0.054 0.000 1.020 207 S CA 1.184 59.481 58.200 0.163 0.000 0.965 207 S CB -0.500 62.815 63.200 0.191 0.000 0.798 207 S HN 0.422 nan 8.310 nan 0.000 0.488 208 L N 0.128 121.361 121.223 0.016 0.000 2.341 208 L HA 0.214 4.554 4.340 -0.000 0.000 0.214 208 L C 3.054 179.803 176.870 -0.202 0.000 1.115 208 L CA 0.482 55.282 54.840 -0.066 0.000 0.820 208 L CB -0.177 41.843 42.059 -0.065 0.000 0.944 208 L HN 0.244 nan 8.230 nan 0.000 0.452 209 R N -0.289 119.990 120.500 -0.368 0.000 2.105 209 R HA 0.078 4.418 4.340 -0.000 0.000 0.214 209 R C 0.010 175.803 176.300 -0.845 0.000 1.091 209 R CA 0.801 56.438 56.100 -0.773 0.000 1.007 209 R CB 0.297 29.799 30.300 -1.330 0.000 0.912 209 R HN 0.157 nan 8.270 nan 0.000 0.450 210 F N 1.150 121.059 119.950 -0.069 0.000 2.542 210 F HA 0.329 4.856 4.527 -0.000 0.000 0.323 210 F C -1.708 174.089 175.800 -0.005 0.000 1.411 210 F CA -2.479 55.491 58.000 -0.050 0.000 1.124 210 F CB 1.182 40.147 39.000 -0.060 0.000 1.331 210 F HN -0.093 nan 8.300 nan 0.000 0.560 211 P HA -0.187 nan 4.420 nan 0.000 0.223 211 P C 0.436 177.777 177.300 0.068 0.000 1.144 211 P CA 1.607 64.751 63.100 0.074 0.000 0.783 211 P CB 0.133 31.850 31.700 0.029 0.000 0.771 212 D N -0.938 119.500 120.400 0.062 0.000 2.301 212 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 212 D C 1.298 177.578 176.300 -0.033 0.000 0.979 212 D CA 0.192 54.202 54.000 0.017 0.000 0.874 212 D CB -0.516 40.291 40.800 0.011 0.000 0.968 212 D HN 0.060 nan 8.370 nan 0.000 0.510 213 R N 0.416 120.911 120.500 -0.009 0.000 4.141 213 R HA 0.252 4.592 4.340 -0.000 0.000 0.281 213 R C 0.172 176.479 176.300 0.011 0.000 1.608 213 R CA 0.270 56.310 56.100 -0.100 0.000 1.426 213 R CB 0.102 30.285 30.300 -0.194 0.000 1.432 213 R HN 0.321 nan 8.270 nan 0.000 0.708 214 T N -3.638 110.911 114.554 -0.008 0.000 3.058 214 T HA 0.224 4.574 4.350 -0.000 0.000 0.278 214 T C 0.506 175.416 174.700 0.351 0.000 0.974 214 T CA -0.378 61.874 62.100 0.253 0.000 0.893 214 T CB -0.081 68.944 68.868 0.261 0.000 1.138 214 T HN 0.165 nan 8.240 nan 0.000 0.529 215 F N 2.758 122.858 119.950 0.250 0.000 2.183 215 F HA -0.299 4.228 4.527 -0.000 0.000 0.318 215 F C 1.330 177.235 175.800 0.176 0.000 0.287 215 F CA 1.429 59.554 58.000 0.208 0.000 0.912 215 F CB -1.195 37.951 39.000 0.244 0.000 4.135 215 F HN 0.412 nan 8.300 nan 0.000 0.137 216 N N 0.965 119.910 118.700 0.408 0.000 2.214 216 N HA 0.304 5.044 4.740 -0.000 0.000 0.214 216 N C -0.207 175.471 175.510 0.281 0.000 1.132 216 N CA 0.390 53.611 53.050 0.284 0.000 0.856 216 N CB 1.398 40.035 38.487 0.249 0.000 1.020 216 N HN 0.626 nan 8.380 nan 0.000 0.509 217 M N 1.230 120.994 119.600 0.274 0.000 2.322 217 M HA 0.289 4.769 4.480 -0.000 0.000 0.285 217 M C -2.284 174.146 176.300 0.218 0.000 1.119 217 M CA -0.539 54.872 55.300 0.185 0.000 0.953 217 M CB 2.623 35.219 32.600 -0.005 0.000 1.701 217 M HN -0.257 nan 8.290 nan 0.000 0.479 218 V N 4.734 124.743 119.914 0.159 0.000 2.435 218 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 218 V C -0.394 175.798 176.094 0.163 0.000 1.030 218 V CA -0.626 61.783 62.300 0.182 0.000 0.881 218 V CB 2.013 33.907 31.823 0.118 0.000 0.983 218 V HN 0.786 nan 8.190 nan 0.000 0.445 219 R N 4.168 124.804 120.500 0.227 0.000 2.233 219 R HA 0.363 4.703 4.340 -0.000 0.000 0.334 219 R C -1.203 175.275 176.300 0.296 0.000 1.037 219 R CA -0.363 55.861 56.100 0.207 0.000 0.920 219 R CB 0.878 31.304 30.300 0.209 0.000 1.137 219 R HN 0.522 nan 8.270 nan 0.000 0.492 220 F N 2.227 122.202 119.950 0.041 0.000 2.391 220 F HA 0.443 4.970 4.527 0.000 0.000 0.359 220 F C 0.576 176.347 175.800 -0.048 0.000 1.122 220 F CA -0.310 57.694 58.000 0.007 0.000 1.120 220 F CB 1.211 40.188 39.000 -0.038 0.000 1.142 220 F HN 0.547 nan 8.300 nan 0.000 0.483 221 G N 4.803 113.440 108.800 -0.271 0.000 2.851 221 G HA2 0.034 3.994 3.960 -0.000 0.000 0.208 221 G HA3 0.034 3.994 3.960 -0.000 0.000 0.208 221 G C 0.997 175.587 174.900 -0.517 0.000 1.894 221 G CA 0.150 45.059 45.100 -0.318 0.000 0.732 221 G HN 0.560 nan 8.290 nan 0.000 0.802 222 I N 2.012 122.488 120.570 -0.156 0.000 2.147 222 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 222 I C 2.934 178.864 176.117 -0.312 0.000 1.059 222 I CA 2.307 63.523 61.300 -0.139 0.000 1.320 222 I CB -0.289 37.521 38.000 -0.316 0.000 1.021 222 I HN 0.298 nan 8.210 nan 0.000 0.415 223 A N -0.469 122.043 122.820 -0.512 0.000 2.019 223 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 223 A C 2.427 179.650 177.584 -0.602 0.000 1.164 223 A CA 1.929 53.658 52.037 -0.512 0.000 0.644 223 A CB -0.839 17.897 19.000 -0.440 0.000 0.805 223 A HN 0.659 nan 8.150 nan 0.000 0.449 224 M N -1.586 117.384 119.600 -1.050 0.000 2.213 224 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 224 M C 1.148 177.077 176.300 -0.618 0.000 1.062 224 M CA 1.659 56.513 55.300 -0.744 0.000 1.105 224 M CB -0.173 31.868 32.600 -0.933 0.000 1.385 224 M HN 0.450 nan 8.290 nan 0.000 0.417 225 Y N 0.316 120.393 120.300 -0.370 0.000 2.529 225 Y HA 0.302 4.852 4.550 0.000 0.000 0.290 225 Y C 1.596 177.426 175.900 -0.117 0.000 1.177 225 Y CA 0.520 58.424 58.100 -0.327 0.000 1.305 225 Y CB -0.506 37.647 38.460 -0.512 0.000 1.047 225 Y HN 0.516 nan 8.280 nan 0.000 0.522 226 G N 0.380 109.163 108.800 -0.029 0.000 2.136 226 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 226 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 226 G C -0.296 174.611 174.900 0.012 0.000 0.989 226 G CA -0.068 45.047 45.100 0.024 0.000 0.682 226 G HN 0.276 nan 8.290 nan 0.000 0.522 227 L N 0.354 121.557 121.223 -0.033 0.000 2.329 227 L HA 0.786 5.126 4.340 -0.000 0.000 0.279 227 L C 0.858 177.670 176.870 -0.097 0.000 1.014 227 L CA -0.729 54.078 54.840 -0.055 0.000 0.814 227 L CB 1.917 43.928 42.059 -0.079 0.000 1.257 227 L HN 0.271 nan 8.230 nan 0.000 0.424 228 A N 3.940 126.721 122.820 -0.065 0.000 2.440 228 A HA 0.394 4.714 4.320 -0.000 0.000 0.251 228 A C -1.729 175.835 177.584 -0.033 0.000 1.089 228 A CA -1.059 50.945 52.037 -0.055 0.000 0.779 228 A CB 0.149 19.128 19.000 -0.034 0.000 1.022 228 A HN 0.625 nan 8.150 nan 0.000 0.492 229 P HA -0.080 nan 4.420 nan 0.000 0.218 229 P C 0.300 177.699 177.300 0.166 0.000 1.148 229 P CA 1.953 65.130 63.100 0.129 0.000 0.822 229 P CB 0.136 31.905 31.700 0.116 0.000 0.784 230 S N -5.657 110.087 115.700 0.074 0.000 2.567 230 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 230 S C -2.706 171.909 174.600 0.024 0.000 1.152 230 S CA -1.266 56.971 58.200 0.062 0.000 0.835 230 S CB 1.327 64.556 63.200 0.050 0.000 1.115 230 S HN -0.304 nan 8.310 nan 0.000 0.459 231 P HA 0.128 nan 4.420 nan 0.000 0.219 231 P C 1.618 178.915 177.300 -0.004 0.000 1.150 231 P CA 1.516 64.621 63.100 0.008 0.000 0.814 231 P CB -0.296 31.412 31.700 0.013 0.000 0.787 232 G N -0.498 108.299 108.800 -0.004 0.000 2.422 232 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 232 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 232 G C 1.472 176.353 174.900 -0.031 0.000 1.140 232 G CA 0.135 45.227 45.100 -0.015 0.000 0.775 232 G HN 0.268 nan 8.290 nan 0.000 0.545 233 I N -0.278 120.270 120.570 -0.037 0.000 2.761 233 I HA 0.018 4.188 4.170 -0.000 0.000 0.261 233 I C 2.536 178.610 176.117 -0.072 0.000 1.198 233 I CA 0.423 61.683 61.300 -0.067 0.000 1.482 233 I CB -0.008 37.949 38.000 -0.071 0.000 1.100 233 I HN 0.079 nan 8.210 nan 0.000 0.445 234 K N 1.235 121.604 120.400 -0.051 0.000 2.071 234 K HA -0.199 4.121 4.320 -0.000 0.000 0.217 234 K C -0.865 175.700 176.600 -0.059 0.000 1.054 234 K CA 1.998 58.254 56.287 -0.052 0.000 0.937 234 K CB -1.411 31.070 32.500 -0.031 0.000 0.719 234 K HN 0.385 nan 8.250 nan 0.000 0.454 235 P HA 0.022 nan 4.420 nan 0.000 0.255 235 P C 0.476 177.738 177.300 -0.063 0.000 1.301 235 P CA 0.740 63.811 63.100 -0.048 0.000 0.817 235 P CB 0.055 31.735 31.700 -0.034 0.000 1.259 236 L N -1.623 119.547 121.223 -0.088 0.000 2.731 236 L HA 0.203 4.543 4.340 -0.000 0.000 0.240 236 L C 0.438 177.223 176.870 -0.142 0.000 1.120 236 L CA -0.401 54.371 54.840 -0.113 0.000 0.913 236 L CB -0.036 41.939 42.059 -0.139 0.000 1.213 236 L HN -0.096 nan 8.230 nan 0.000 0.515 237 L N 2.105 123.242 121.223 -0.143 0.000 2.380 237 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 237 L C -0.600 176.173 176.870 -0.161 0.000 1.138 237 L CA -1.305 53.422 54.840 -0.189 0.000 0.832 237 L CB -0.086 41.838 42.059 -0.224 0.000 1.124 237 L HN -0.116 nan 8.230 nan 0.000 0.454 238 P HA -0.123 nan 4.420 nan 0.000 0.220 238 P C -0.592 176.751 177.300 0.072 0.000 1.148 238 P CA 1.305 64.387 63.100 -0.030 0.000 0.803 238 P CB 0.143 31.868 31.700 0.042 0.000 0.782 239 Y N -2.120 118.173 120.300 -0.012 0.000 2.588 239 Y HA 0.752 5.302 4.550 -0.000 0.000 0.343 239 Y C -2.957 172.948 175.900 0.008 0.000 1.065 239 Y CA -3.478 54.621 58.100 -0.002 0.000 1.038 239 Y CB -0.337 38.123 38.460 -0.001 0.000 1.297 239 Y HN -0.311 nan 8.280 nan 0.000 0.467 240 P HA 0.264 nan 4.420 nan 0.000 0.276 240 P C -0.966 176.442 177.300 0.180 0.000 1.230 240 P CA -0.042 63.124 63.100 0.110 0.000 0.776 240 P CB 1.563 33.321 31.700 0.096 0.000 0.888 241 L N 2.834 124.105 121.223 0.081 0.000 2.334 241 L HA 0.374 4.714 4.340 -0.000 0.000 0.277 241 L C 0.732 177.659 176.870 0.096 0.000 1.075 241 L CA -0.813 54.088 54.840 0.103 0.000 0.804 241 L CB 0.726 42.796 42.059 0.019 0.000 1.174 241 L HN 0.217 nan 8.230 nan 0.000 0.438 242 K N 2.059 122.526 120.400 0.112 0.000 2.234 242 K HA 0.239 4.559 4.320 -0.000 0.000 0.277 242 K C -0.476 176.184 176.600 0.100 0.000 1.038 242 K CA -0.370 55.975 56.287 0.097 0.000 0.888 242 K CB 1.203 33.764 32.500 0.101 0.000 1.091 242 K HN 0.360 nan 8.250 nan 0.000 0.467 243 E N 1.814 122.073 120.200 0.099 0.000 2.344 243 E HA 0.123 4.473 4.350 -0.000 0.000 0.270 243 E C 0.052 176.751 176.600 0.166 0.000 1.021 243 E CA -0.051 56.427 56.400 0.131 0.000 0.887 243 E CB 0.817 30.587 29.700 0.115 0.000 0.997 243 E HN 0.715 nan 8.360 nan 0.000 0.429 244 A N 5.135 128.108 122.820 0.255 0.000 2.140 244 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 244 A C 0.063 177.848 177.584 0.334 0.000 1.181 244 A CA -0.180 52.035 52.037 0.297 0.000 0.824 244 A CB 0.268 19.481 19.000 0.355 0.000 0.879 244 A HN 0.595 nan 8.150 nan 0.000 0.480 245 F N 1.657 121.711 119.950 0.173 0.000 2.420 245 F HA 0.546 5.073 4.527 -0.000 0.000 0.342 245 F C 0.353 176.120 175.800 -0.054 0.000 1.113 245 F CA -0.228 57.764 58.000 -0.014 0.000 1.059 245 F CB 1.490 40.371 39.000 -0.198 0.000 1.128 245 F HN 0.084 nan 8.300 nan 0.000 0.475 246 S N 6.312 121.801 115.700 -0.351 0.000 2.569 246 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 246 S C -1.906 172.275 174.600 -0.699 0.000 1.111 246 S CA -0.844 57.161 58.200 -0.324 0.000 0.887 246 S CB 1.978 65.084 63.200 -0.156 0.000 1.095 246 S HN 0.784 nan 8.310 nan 0.000 0.476 247 L N 2.430 123.170 121.223 -0.804 0.000 2.410 247 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 247 L C -1.317 174.815 176.870 -1.230 0.000 0.983 247 L CA -0.061 54.262 54.840 -0.861 0.000 0.822 247 L CB 1.703 43.510 42.059 -0.421 0.000 1.285 247 L HN 0.980 nan 8.230 nan 0.000 0.409 248 H N 2.281 120.831 119.070 -0.866 0.000 2.946 248 H HA 0.781 5.337 4.556 -0.000 0.000 0.365 248 H C -1.122 173.587 175.328 -1.032 0.000 1.197 248 H CA -0.732 54.723 56.048 -0.988 0.000 1.131 248 H CB 2.242 31.227 29.762 -1.295 0.000 1.849 248 H HN 0.609 nan 8.280 nan 0.000 0.555 249 S N 0.008 115.388 115.700 -0.533 0.000 2.752 249 S HA 0.655 5.125 4.470 -0.000 0.000 0.284 249 S C -1.329 173.241 174.600 -0.050 0.000 1.189 249 S CA -0.780 57.261 58.200 -0.264 0.000 0.835 249 S CB 1.964 65.022 63.200 -0.237 0.000 1.192 249 S HN 0.631 nan 8.310 nan 0.000 0.506 250 R N 0.599 121.131 120.500 0.054 0.000 2.740 250 R HA 0.502 4.842 4.340 -0.000 0.000 0.273 250 R C -1.215 175.112 176.300 0.046 0.000 0.998 250 R CA -0.811 55.339 56.100 0.083 0.000 0.900 250 R CB 1.339 31.736 30.300 0.162 0.000 1.223 250 R HN 0.537 nan 8.270 nan 0.000 0.466 251 L N 2.582 123.825 121.223 0.035 0.000 2.462 251 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 251 L C 1.399 178.304 176.870 0.058 0.000 1.166 251 L CA -0.103 54.757 54.840 0.033 0.000 0.880 251 L CB 0.821 42.893 42.059 0.021 0.000 1.142 251 L HN 0.608 nan 8.230 nan 0.000 0.473 252 V N -1.116 118.842 119.914 0.074 0.000 3.578 252 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 252 V C -0.054 176.137 176.094 0.162 0.000 1.376 252 V CA 0.091 62.445 62.300 0.090 0.000 1.083 252 V CB -0.278 31.584 31.823 0.065 0.000 0.911 252 V HN 0.858 nan 8.190 nan 0.000 0.433 253 H N -0.834 118.250 119.070 0.023 0.000 3.112 253 H HA 0.745 5.301 4.556 -0.000 0.000 0.347 253 H C -1.817 173.541 175.328 0.050 0.000 1.188 253 H CA -0.424 55.644 56.048 0.033 0.000 1.240 253 H CB 2.101 31.878 29.762 0.025 0.000 1.920 253 H HN -0.001 nan 8.280 nan 0.000 0.535 254 V N 4.911 124.655 119.914 -0.283 0.000 2.760 254 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 254 V C -0.920 175.017 176.094 -0.261 0.000 1.077 254 V CA -0.829 61.373 62.300 -0.163 0.000 0.910 254 V CB 1.986 33.811 31.823 0.003 0.000 1.008 254 V HN 0.878 nan 8.190 nan 0.000 0.424 255 K N 2.133 122.490 120.400 -0.071 0.000 2.568 255 K HA 0.644 4.964 4.320 -0.000 0.000 0.273 255 K C -1.455 175.060 176.600 -0.141 0.000 0.951 255 K CA -1.111 55.130 56.287 -0.076 0.000 0.854 255 K CB 2.753 35.126 32.500 -0.212 0.000 1.424 255 K HN 0.462 nan 8.250 nan 0.000 0.427 256 K N 3.190 123.303 120.400 -0.479 0.000 2.234 256 K HA 0.333 4.653 4.320 -0.000 0.000 0.277 256 K C -0.931 175.402 176.600 -0.445 0.000 1.038 256 K CA -0.653 55.092 56.287 -0.902 0.000 0.888 256 K CB 0.742 32.354 32.500 -1.479 0.000 1.091 256 K HN 0.583 nan 8.250 nan 0.000 0.467 257 L N 3.710 124.738 121.223 -0.326 0.000 2.343 257 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 257 L C 0.208 176.974 176.870 -0.174 0.000 1.056 257 L CA -1.011 53.723 54.840 -0.178 0.000 0.804 257 L CB 1.612 43.623 42.059 -0.079 0.000 1.203 257 L HN 0.608 nan 8.230 nan 0.000 0.440 258 Q N 1.735 121.462 119.800 -0.122 0.000 2.205 258 Q HA 0.417 4.757 4.340 -0.000 0.000 0.249 258 Q C -2.286 173.668 176.000 -0.076 0.000 0.948 258 Q CA -2.114 53.628 55.803 -0.101 0.000 0.895 258 Q CB 1.134 29.822 28.738 -0.083 0.000 1.249 258 Q HN 0.271 nan 8.270 nan 0.000 0.458 259 P HA 0.008 nan 4.420 nan 0.000 0.265 259 P C 0.594 177.859 177.300 -0.060 0.000 1.187 259 P CA 1.264 64.326 63.100 -0.063 0.000 0.766 259 P CB 0.369 32.037 31.700 -0.053 0.000 0.820 260 G N 1.241 109.999 108.800 -0.070 0.000 2.241 260 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 260 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 260 G C 0.088 174.956 174.900 -0.054 0.000 0.998 260 G CA -0.306 44.758 45.100 -0.061 0.000 0.621 260 G HN 0.562 nan 8.290 nan 0.000 0.519 261 E N 0.968 121.138 120.200 -0.050 0.000 2.373 261 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 261 E C 0.095 176.683 176.600 -0.020 0.000 1.032 261 E CA 0.173 56.555 56.400 -0.031 0.000 0.889 261 E CB 0.629 30.312 29.700 -0.028 0.000 0.984 261 E HN 0.302 nan 8.360 nan 0.000 0.425 262 K N 0.878 121.279 120.400 0.003 0.000 2.118 262 K HA 0.463 4.783 4.320 -0.000 0.000 0.254 262 K C -1.047 175.595 176.600 0.070 0.000 0.961 262 K CA -0.598 55.708 56.287 0.032 0.000 0.876 262 K CB 1.746 34.259 32.500 0.021 0.000 1.077 262 K HN 0.143 nan 8.250 nan 0.000 0.440 263 V N 1.656 121.650 119.914 0.132 0.000 2.588 263 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 263 V C -0.019 176.106 176.094 0.052 0.000 1.042 263 V CA -0.610 61.751 62.300 0.102 0.000 0.877 263 V CB 1.298 33.214 31.823 0.155 0.000 0.996 263 V HN 0.990 nan 8.190 nan 0.000 0.425 264 S N 3.056 118.734 115.700 -0.038 0.000 3.585 264 S HA -0.206 4.264 4.470 -0.000 0.000 0.638 264 S C -0.482 174.065 174.600 -0.090 0.000 2.340 264 S CA 0.071 58.196 58.200 -0.126 0.000 2.517 264 S CB -0.619 62.548 63.200 -0.055 0.000 0.329 264 S HN 0.722 nan 8.310 nan 0.000 1.795 265 Y N 1.666 122.002 120.300 0.060 0.000 2.717 265 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 265 Y C 1.884 177.817 175.900 0.056 0.000 1.217 265 Y CA 1.221 59.356 58.100 0.058 0.000 1.506 265 Y CB -0.333 38.167 38.460 0.066 0.000 1.268 265 Y HN 1.429 nan 8.280 nan 0.000 0.561 266 G N 2.106 111.048 108.800 0.237 0.000 2.189 266 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.267 266 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.267 266 G C 0.723 175.686 174.900 0.105 0.000 0.975 266 G CA 0.273 45.459 45.100 0.144 0.000 0.644 266 G HN 1.882 nan 8.290 nan 0.000 0.537 267 A N -1.115 121.765 122.820 0.098 0.000 2.596 267 A HA -0.003 4.317 4.320 -0.000 0.000 0.300 267 A C 1.990 179.623 177.584 0.081 0.000 1.495 267 A CA 2.486 54.568 52.037 0.075 0.000 0.769 267 A CB -2.201 16.829 19.000 0.050 0.000 1.047 267 A HN 2.416 nan 8.150 nan 0.000 0.436 268 T N -3.525 111.096 114.554 0.111 0.000 3.148 268 T HA 0.337 4.687 4.350 -0.000 0.000 0.253 268 T C 0.168 174.964 174.700 0.160 0.000 1.134 268 T CA 1.034 63.205 62.100 0.118 0.000 1.051 268 T CB -0.155 68.790 68.868 0.128 0.000 0.959 268 T HN 1.226 nan 8.240 nan 0.000 0.525 269 Y N 1.337 121.655 120.300 0.031 0.000 2.391 269 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 269 Y C -1.051 174.857 175.900 0.013 0.000 0.965 269 Y CA -0.915 57.200 58.100 0.026 0.000 1.067 269 Y CB 2.062 40.529 38.460 0.013 0.000 1.199 269 Y HN -0.003 nan 8.280 nan 0.000 0.450 270 T N 5.583 119.736 114.554 -0.670 0.000 2.812 270 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 270 T C -0.562 173.712 174.700 -0.710 0.000 0.990 270 T CA -0.557 61.260 62.100 -0.472 0.000 0.960 270 T CB 1.148 69.864 68.868 -0.254 0.000 0.948 270 T HN 0.845 nan 8.240 nan 0.000 0.438 271 A N 2.571 125.173 122.820 -0.363 0.000 2.454 271 A HA 0.332 4.652 4.320 -0.000 0.000 0.260 271 A C 1.033 178.519 177.584 -0.162 0.000 1.106 271 A CA -0.123 51.795 52.037 -0.199 0.000 0.780 271 A CB 0.350 19.331 19.000 -0.032 0.000 1.044 271 A HN 0.817 nan 8.150 nan 0.000 0.498 272 Q N 0.536 120.262 119.800 -0.123 0.000 2.349 272 Q HA 0.115 4.455 4.340 -0.000 0.000 0.209 272 Q C 0.948 176.921 176.000 -0.045 0.000 0.920 272 Q CA 1.652 57.407 55.803 -0.081 0.000 0.901 272 Q CB 0.474 29.173 28.738 -0.066 0.000 1.021 272 Q HN 0.941 nan 8.270 nan 0.000 0.519 273 T N -2.585 111.953 114.554 -0.027 0.000 2.678 273 T HA 0.417 4.767 4.350 -0.000 0.000 0.260 273 T C -0.529 174.147 174.700 -0.041 0.000 0.932 273 T CA -0.899 61.188 62.100 -0.021 0.000 1.043 273 T CB 0.693 69.563 68.868 0.004 0.000 1.413 273 T HN -0.150 nan 8.240 nan 0.000 0.568 274 E N 1.208 121.379 120.200 -0.048 0.000 1.963 274 E HA 0.242 4.592 4.350 -0.000 0.000 0.274 274 E C -0.768 175.759 176.600 -0.122 0.000 1.061 274 E CA -0.113 56.219 56.400 -0.113 0.000 0.847 274 E CB 0.313 29.947 29.700 -0.109 0.000 1.083 274 E HN 0.403 nan 8.360 nan 0.000 0.402 275 E N 2.472 122.587 120.200 -0.142 0.000 2.191 275 E HA 0.267 4.617 4.350 -0.000 0.000 0.274 275 E C -1.138 175.339 176.600 -0.204 0.000 0.948 275 E CA -0.724 55.633 56.400 -0.072 0.000 0.802 275 E CB 1.269 30.994 29.700 0.041 0.000 1.137 275 E HN 0.318 nan 8.360 nan 0.000 0.397 276 W N 3.049 124.348 121.300 -0.001 0.000 2.390 276 W HA 0.352 5.012 4.660 0.000 0.000 0.312 276 W C -0.420 176.078 176.519 -0.035 0.000 1.123 276 W CA -0.425 56.905 57.345 -0.026 0.000 1.202 276 W CB 0.764 30.206 29.460 -0.029 0.000 1.251 276 W HN 0.192 nan 8.180 nan 0.000 0.511 277 I N 3.444 124.090 120.570 0.127 0.000 2.433 277 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 277 I C 0.517 176.648 176.117 0.025 0.000 1.001 277 I CA -0.582 60.744 61.300 0.043 0.000 1.119 277 I CB 1.126 39.122 38.000 -0.007 0.000 1.289 277 I HN 0.528 nan 8.210 nan 0.000 0.438 278 G N 3.703 112.508 108.800 0.009 0.000 2.420 278 G HA2 0.624 4.584 3.960 -0.000 0.000 0.331 278 G HA3 0.624 4.584 3.960 -0.000 0.000 0.331 278 G C -0.842 174.058 174.900 0.000 0.000 1.168 278 G CA -0.249 44.852 45.100 0.002 0.000 0.936 278 G HN 0.486 nan 8.290 nan 0.000 0.479 279 T N 1.929 116.500 114.554 0.030 0.000 2.770 279 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 279 T C 0.261 174.977 174.700 0.026 0.000 0.988 279 T CA -0.165 61.958 62.100 0.038 0.000 0.957 279 T CB 0.812 69.736 68.868 0.093 0.000 0.930 279 T HN 0.590 nan 8.240 nan 0.000 0.443 280 I N 1.302 121.867 120.570 -0.008 0.000 2.493 280 I HA 0.599 4.769 4.170 -0.000 0.000 0.298 280 I C -2.447 173.649 176.117 -0.035 0.000 0.998 280 I CA -3.304 57.979 61.300 -0.029 0.000 1.137 280 I CB 2.366 40.319 38.000 -0.079 0.000 1.310 280 I HN 0.243 nan 8.210 nan 0.000 0.445 281 P HA 0.308 nan 4.420 nan 0.000 0.225 281 P C -0.611 176.655 177.300 -0.057 0.000 1.768 281 P CA 0.361 63.448 63.100 -0.022 0.000 0.943 281 P CB 0.050 31.760 31.700 0.015 0.000 1.936 282 I N -0.115 120.401 120.570 -0.090 0.000 2.656 282 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 282 I C -0.673 175.417 176.117 -0.045 0.000 1.144 282 I CA -0.612 60.618 61.300 -0.115 0.000 1.038 282 I CB 2.388 40.232 38.000 -0.259 0.000 1.244 282 I HN 0.154 nan 8.210 nan 0.000 0.420 283 G N 3.885 112.685 108.800 -0.001 0.000 2.870 283 G HA2 0.218 4.178 3.960 -0.000 0.000 0.299 283 G HA3 0.218 4.178 3.960 -0.000 0.000 0.299 283 G C -0.396 174.579 174.900 0.125 0.000 1.324 283 G CA -0.121 45.005 45.100 0.042 0.000 0.808 283 G HN 0.692 nan 8.290 nan 0.000 0.535 284 Y N -1.187 119.191 120.300 0.131 0.000 2.333 284 Y HA 0.229 4.779 4.550 -0.000 0.000 0.290 284 Y C 2.471 178.411 175.900 0.067 0.000 1.144 284 Y CA 1.324 59.478 58.100 0.090 0.000 1.228 284 Y CB -0.820 37.670 38.460 0.050 0.000 0.985 284 Y HN 0.356 nan 8.280 nan 0.000 0.542 285 A N 0.343 123.196 122.820 0.054 0.000 2.209 285 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 285 A C 1.334 178.934 177.584 0.026 0.000 1.158 285 A CA 1.304 53.390 52.037 0.082 0.000 0.742 285 A CB -0.557 18.433 19.000 -0.016 0.000 0.790 285 A HN 0.554 nan 8.150 nan 0.000 0.472 286 D N -1.550 118.869 120.400 0.032 0.000 2.369 286 D HA 0.255 4.895 4.640 -0.000 0.000 0.211 286 D C 1.289 177.633 176.300 0.075 0.000 1.077 286 D CA 0.968 54.967 54.000 -0.003 0.000 0.842 286 D CB 0.537 41.326 40.800 -0.018 0.000 0.947 286 D HN 0.536 nan 8.370 nan 0.000 0.509 287 G N 0.899 109.778 108.800 0.130 0.000 2.176 287 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 287 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 287 G C -0.022 174.984 174.900 0.176 0.000 0.986 287 G CA -0.293 44.882 45.100 0.125 0.000 0.643 287 G HN 0.363 nan 8.290 nan 0.000 0.522 288 W N 3.743 125.046 121.300 0.005 0.000 2.085 288 W HA 0.565 5.225 4.660 -0.000 0.000 0.392 288 W C 0.505 177.055 176.519 0.051 0.000 0.862 288 W CA -0.776 56.564 57.345 -0.008 0.000 1.542 288 W CB -0.367 29.079 29.460 -0.024 0.000 1.672 288 W HN 0.082 nan 8.180 nan 0.000 0.309 289 L N 4.162 125.309 121.223 -0.128 0.000 2.516 289 L HA -0.078 4.262 4.340 -0.000 0.000 0.288 289 L C 1.884 178.688 176.870 -0.109 0.000 1.246 289 L CA 0.403 55.189 54.840 -0.090 0.000 0.844 289 L CB 0.259 42.231 42.059 -0.146 0.000 1.106 289 L HN 0.377 nan 8.230 nan 0.000 0.509 290 R N 0.839 121.318 120.500 -0.037 0.000 2.159 290 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 290 R C 2.142 178.419 176.300 -0.039 0.000 1.131 290 R CA 1.289 57.384 56.100 -0.007 0.000 0.982 290 R CB -0.243 30.026 30.300 -0.051 0.000 0.868 290 R HN 0.472 nan 8.270 nan 0.000 0.453 291 R N 0.805 121.259 120.500 -0.077 0.000 2.293 291 R HA -0.075 4.265 4.340 -0.000 0.000 0.219 291 R C 1.128 177.446 176.300 0.030 0.000 1.091 291 R CA 0.840 56.915 56.100 -0.042 0.000 1.004 291 R CB -0.041 30.207 30.300 -0.085 0.000 0.865 291 R HN 0.206 nan 8.270 nan 0.000 0.469 292 L N 0.551 121.713 121.223 -0.101 0.000 2.627 292 L HA 0.041 4.381 4.340 -0.000 0.000 0.232 292 L C 2.050 178.911 176.870 -0.015 0.000 1.150 292 L CA 0.108 54.856 54.840 -0.152 0.000 0.917 292 L CB -0.115 41.502 42.059 -0.736 0.000 1.104 292 L HN 0.310 nan 8.230 nan 0.000 0.445 293 Q N 0.093 119.911 119.800 0.031 0.000 2.248 293 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 293 Q C 0.842 176.689 176.000 -0.255 0.000 0.984 293 Q CA 1.661 57.404 55.803 -0.101 0.000 0.875 293 Q CB 0.094 28.724 28.738 -0.179 0.000 0.910 293 Q HN 0.622 nan 8.270 nan 0.000 0.433 294 H N -1.841 117.339 119.070 0.183 0.000 2.592 294 H HA 0.188 4.744 4.556 -0.000 0.000 0.279 294 H C -0.812 174.539 175.328 0.039 0.000 1.089 294 H CA -0.590 55.535 56.048 0.129 0.000 1.150 294 H CB 0.295 30.189 29.762 0.220 0.000 1.575 294 H HN 0.112 nan 8.280 nan 0.000 0.547 295 F N 1.312 121.110 119.950 -0.253 0.000 2.444 295 F HA 0.219 4.746 4.527 -0.000 0.000 0.331 295 F C 0.164 175.890 175.800 -0.123 0.000 1.167 295 F CA -0.376 57.411 58.000 -0.355 0.000 1.262 295 F CB 0.526 39.209 39.000 -0.529 0.000 1.196 295 F HN 0.140 nan 8.300 nan 0.000 0.583 296 H N 2.196 120.770 119.070 -0.826 0.000 2.459 296 H HA 0.512 5.068 4.556 -0.000 0.000 0.332 296 H C -0.420 174.683 175.328 -0.376 0.000 1.094 296 H CA -0.539 55.231 56.048 -0.464 0.000 1.224 296 H CB 1.273 30.792 29.762 -0.406 0.000 1.449 296 H HN 0.475 nan 8.280 nan 0.000 0.484 297 V N 1.396 121.299 119.914 -0.019 0.000 3.302 297 V HA 0.566 4.686 4.120 -0.000 0.000 0.316 297 V C -0.228 175.866 176.094 -0.001 0.000 1.111 297 V CA -1.128 61.193 62.300 0.035 0.000 1.029 297 V CB 1.465 33.300 31.823 0.021 0.000 1.170 297 V HN 0.530 nan 8.190 nan 0.000 0.452 298 L N 1.246 122.465 121.223 -0.007 0.000 2.322 298 L HA 0.764 5.104 4.340 -0.000 0.000 0.281 298 L C -1.141 175.721 176.870 -0.013 0.000 1.014 298 L CA -0.689 54.147 54.840 -0.006 0.000 0.815 298 L CB 1.872 43.931 42.059 0.001 0.000 1.247 298 L HN 0.549 nan 8.230 nan 0.000 0.421 299 V N 0.907 120.815 119.914 -0.010 0.000 2.567 299 V HA 0.239 4.359 4.120 -0.000 0.000 0.298 299 V C -0.298 175.788 176.094 -0.013 0.000 1.047 299 V CA -0.610 61.682 62.300 -0.014 0.000 0.880 299 V CB 1.474 33.286 31.823 -0.019 0.000 1.009 299 V HN 0.870 nan 8.190 nan 0.000 0.429 300 D N 4.014 124.406 120.400 -0.013 0.000 2.699 300 D HA -0.132 4.508 4.640 -0.000 0.000 0.239 300 D C 1.320 177.613 176.300 -0.012 0.000 1.136 300 D CA 2.098 56.089 54.000 -0.016 0.000 0.668 300 D CB -1.046 39.739 40.800 -0.025 0.000 1.060 300 D HN 1.861 nan 8.370 nan 0.000 0.429 301 G N -0.573 108.222 108.800 -0.008 0.000 2.189 301 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 301 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 301 G C 0.277 175.173 174.900 -0.007 0.000 0.975 301 G CA 0.901 45.997 45.100 -0.007 0.000 0.644 301 G HN 0.665 nan 8.290 nan 0.000 0.537 302 Q N -0.619 119.178 119.800 -0.005 0.000 2.387 302 Q HA 0.637 4.977 4.340 -0.000 0.000 0.273 302 Q C -0.079 175.926 176.000 0.008 0.000 1.089 302 Q CA -0.753 55.050 55.803 -0.000 0.000 0.824 302 Q CB 1.428 30.168 28.738 0.004 0.000 1.367 302 Q HN 0.270 nan 8.270 nan 0.000 0.443 303 K N 0.830 121.241 120.400 0.017 0.000 2.322 303 K HA 0.611 4.931 4.320 -0.000 0.000 0.283 303 K C -1.078 175.596 176.600 0.124 0.000 1.042 303 K CA -0.178 56.144 56.287 0.058 0.000 0.958 303 K CB 0.838 33.346 32.500 0.014 0.000 0.984 303 K HN 0.556 nan 8.250 nan 0.000 0.473 304 A N 5.226 128.094 122.820 0.081 0.000 2.359 304 A HA 0.481 4.801 4.320 -0.000 0.000 0.303 304 A C -2.586 174.892 177.584 -0.176 0.000 1.066 304 A CA -1.745 50.290 52.037 -0.003 0.000 0.730 304 A CB 1.059 20.047 19.000 -0.020 0.000 1.211 304 A HN 0.446 nan 8.150 nan 0.000 0.439 305 P HA 0.292 nan 4.420 nan 0.000 0.275 305 P C -0.542 176.587 177.300 -0.285 0.000 1.228 305 P CA -0.025 62.730 63.100 -0.575 0.000 0.786 305 P CB 0.903 32.278 31.700 -0.542 0.000 0.927 306 I N 2.700 123.139 120.570 -0.218 0.000 2.379 306 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 306 I C 0.554 176.536 176.117 -0.225 0.000 1.063 306 I CA -0.393 60.832 61.300 -0.125 0.000 1.351 306 I CB 0.852 38.864 38.000 0.021 0.000 1.410 306 I HN 0.041 nan 8.210 nan 0.000 0.505 307 V N 6.687 126.422 119.914 -0.297 0.000 2.472 307 V HA 0.743 4.863 4.120 -0.000 0.000 0.290 307 V C 0.621 176.494 176.094 -0.368 0.000 1.037 307 V CA 0.281 62.272 62.300 -0.516 0.000 0.908 307 V CB 1.152 32.429 31.823 -0.910 0.000 0.985 307 V HN 1.074 nan 8.190 nan 0.000 0.454 308 G N 5.689 114.333 108.800 -0.259 0.000 2.828 308 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.463 308 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.463 308 G C -0.352 174.529 174.900 -0.031 0.000 1.394 308 G CA -0.587 44.485 45.100 -0.048 0.000 0.862 308 G HN 0.786 nan 8.290 nan 0.000 0.540 309 R N -0.793 119.738 120.500 0.052 0.000 2.590 309 R HA 0.338 4.678 4.340 -0.000 0.000 0.274 309 R C 0.833 177.210 176.300 0.129 0.000 1.061 309 R CA -0.201 55.960 56.100 0.102 0.000 1.081 309 R CB 0.400 30.815 30.300 0.192 0.000 0.984 309 R HN 0.439 nan 8.270 nan 0.000 0.448 310 I N 2.921 123.584 120.570 0.156 0.000 2.496 310 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 310 I C 0.407 176.712 176.117 0.312 0.000 1.080 310 I CA -0.239 61.185 61.300 0.206 0.000 1.404 310 I CB 0.681 38.816 38.000 0.226 0.000 1.403 310 I HN 0.574 nan 8.210 nan 0.000 0.539 311 C N 5.418 124.842 119.300 0.207 0.000 2.328 311 C HA 0.204 4.664 4.460 -0.000 0.000 0.378 311 C C 1.944 176.744 174.990 -0.316 0.000 1.249 311 C CA -0.573 58.539 59.018 0.156 0.000 2.204 311 C CB 1.408 29.229 27.740 0.135 0.000 2.218 311 C HN 0.903 nan 8.230 nan 0.000 0.564 312 M N 1.007 120.187 119.600 -0.700 0.000 2.149 312 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 312 M C 0.634 176.632 176.300 -0.503 0.000 1.064 312 M CA 2.035 56.619 55.300 -1.193 0.000 1.102 312 M CB -0.114 32.094 32.600 -0.654 0.000 1.369 312 M HN 0.719 nan 8.290 nan 0.000 0.408 313 D N -1.345 118.911 120.400 -0.239 0.000 2.514 313 D HA 0.162 4.802 4.640 -0.000 0.000 0.225 313 D C -0.147 176.112 176.300 -0.069 0.000 1.159 313 D CA 0.136 54.063 54.000 -0.122 0.000 0.823 313 D CB 0.588 41.344 40.800 -0.074 0.000 1.097 313 D HN 0.448 nan 8.370 nan 0.000 0.519 314 Q N 0.215 119.982 119.800 -0.054 0.000 2.501 314 Q HA 0.643 4.982 4.340 -0.000 0.000 0.288 314 Q C -0.764 175.242 176.000 0.010 0.000 1.051 314 Q CA -0.919 54.871 55.803 -0.021 0.000 0.788 314 Q CB 3.150 31.878 28.738 -0.016 0.000 1.469 314 Q HN 0.247 nan 8.270 nan 0.000 0.416 315 C N -1.135 118.172 119.300 0.011 0.000 3.288 315 C HA 0.886 5.346 4.460 -0.000 0.000 0.318 315 C C -1.288 173.700 174.990 -0.003 0.000 1.356 315 C CA -0.836 58.201 59.018 0.032 0.000 1.359 315 C CB 0.919 28.721 27.740 0.103 0.000 1.688 315 C HN 0.834 nan 8.230 nan 0.000 0.467 316 M N 2.350 121.936 119.600 -0.024 0.000 2.528 316 M HA 0.806 5.286 4.480 -0.000 0.000 0.321 316 M C -0.240 176.006 176.300 -0.089 0.000 1.153 316 M CA -0.832 54.435 55.300 -0.055 0.000 0.951 316 M CB 1.620 34.176 32.600 -0.073 0.000 1.705 316 M HN 0.827 nan 8.290 nan 0.000 0.451 317 I N -1.452 119.067 120.570 -0.085 0.000 2.828 317 I HA 0.698 4.868 4.170 -0.000 0.000 0.302 317 I C -0.688 175.374 176.117 -0.091 0.000 1.101 317 I CA -1.118 60.120 61.300 -0.102 0.000 1.031 317 I CB 2.212 40.172 38.000 -0.067 0.000 1.231 317 I HN 0.656 nan 8.210 nan 0.000 0.427 318 R N 4.962 125.399 120.500 -0.105 0.000 2.202 318 R HA 0.575 4.915 4.340 -0.000 0.000 0.334 318 R C -1.114 175.192 176.300 0.010 0.000 1.036 318 R CA -0.491 55.586 56.100 -0.039 0.000 0.878 318 R CB 0.632 30.909 30.300 -0.037 0.000 1.067 318 R HN 0.719 nan 8.270 nan 0.000 0.457 319 L N 6.752 128.011 121.223 0.060 0.000 2.418 319 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 319 L C -0.937 175.978 176.870 0.075 0.000 1.143 319 L CA -1.849 53.027 54.840 0.060 0.000 0.809 319 L CB 0.931 43.034 42.059 0.073 0.000 1.124 319 L HN 0.605 nan 8.230 nan 0.000 0.456 320 P HA -0.004 nan 4.420 nan 0.000 0.221 320 P C 0.454 177.773 177.300 0.032 0.000 1.150 320 P CA 0.836 63.956 63.100 0.033 0.000 0.800 320 P CB 0.519 32.222 31.700 0.005 0.000 0.787 321 G N -0.428 108.352 108.800 -0.033 0.000 2.561 321 G HA2 0.365 4.325 3.960 -0.000 0.000 0.310 321 G HA3 0.365 4.325 3.960 -0.000 0.000 0.310 321 G C -3.248 171.343 174.900 -0.514 0.000 1.292 321 G CA -0.768 44.222 45.100 -0.183 0.000 0.811 321 G HN -0.233 nan 8.290 nan 0.000 0.482 322 P HA 0.364 nan 4.420 nan 0.000 0.273 322 P C -0.442 176.530 177.300 -0.546 0.000 1.428 322 P CA 0.011 62.378 63.100 -1.221 0.000 0.995 322 P CB 0.563 31.123 31.700 -1.899 0.000 1.286 323 L N 6.175 127.204 121.223 -0.324 0.000 2.360 323 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 323 L C -1.579 175.208 176.870 -0.139 0.000 1.057 323 L CA -2.436 52.293 54.840 -0.185 0.000 0.803 323 L CB 1.168 43.159 42.059 -0.113 0.000 1.207 323 L HN 0.196 nan 8.230 nan 0.000 0.445 324 P HA 0.069 nan 4.420 nan 0.000 0.275 324 P C -0.428 176.857 177.300 -0.025 0.000 1.228 324 P CA -0.307 62.758 63.100 -0.059 0.000 0.786 324 P CB 1.078 32.749 31.700 -0.048 0.000 0.927 325 V N 2.036 121.950 119.914 -0.000 0.000 2.763 325 V HA 0.264 4.384 4.120 -0.000 0.000 0.306 325 V C 1.725 177.832 176.094 0.022 0.000 1.059 325 V CA 2.151 64.467 62.300 0.027 0.000 1.138 325 V CB -0.103 31.752 31.823 0.053 0.000 0.940 325 V HN 1.104 nan 8.190 nan 0.000 0.489 326 G N 3.506 112.326 108.800 0.033 0.000 2.218 326 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 326 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 326 G C 0.347 175.271 174.900 0.040 0.000 0.994 326 G CA 0.003 45.126 45.100 0.037 0.000 0.637 326 G HN 0.762 nan 8.290 nan 0.000 0.505 327 T N 1.980 116.548 114.554 0.022 0.000 2.902 327 T HA 0.343 4.693 4.350 -0.000 0.000 0.301 327 T C 0.568 175.288 174.700 0.033 0.000 1.012 327 T CA 0.702 62.812 62.100 0.016 0.000 1.151 327 T CB 1.292 70.156 68.868 -0.008 0.000 0.946 327 T HN 0.522 nan 8.240 nan 0.000 0.542 328 K N 2.915 123.342 120.400 0.045 0.000 2.368 328 K HA 0.295 4.615 4.320 -0.000 0.000 0.282 328 K C -0.963 175.643 176.600 0.011 0.000 1.035 328 K CA -0.377 55.945 56.287 0.058 0.000 0.973 328 K CB 0.366 32.911 32.500 0.075 0.000 0.957 328 K HN 0.321 nan 8.250 nan 0.000 0.474 329 V N 3.835 123.736 119.914 -0.021 0.000 2.448 329 V HA 0.221 4.341 4.120 -0.000 0.000 0.295 329 V C -0.478 175.565 176.094 -0.085 0.000 1.025 329 V CA -0.795 61.471 62.300 -0.057 0.000 0.859 329 V CB 1.895 33.663 31.823 -0.091 0.000 0.988 329 V HN 0.839 nan 8.190 nan 0.000 0.431 330 T N 6.194 120.719 114.554 -0.049 0.000 2.756 330 T HA 0.421 4.771 4.350 -0.000 0.000 0.290 330 T C 0.765 175.379 174.700 -0.143 0.000 0.985 330 T CA -0.241 61.820 62.100 -0.066 0.000 0.955 330 T CB 1.284 70.190 68.868 0.063 0.000 0.930 330 T HN 0.355 nan 8.240 nan 0.000 0.451 331 L N 3.536 124.581 121.223 -0.297 0.000 2.162 331 L HA 0.392 4.732 4.340 -0.000 0.000 0.205 331 L C 0.547 177.417 176.870 -0.001 0.000 1.086 331 L CA 1.183 55.875 54.840 -0.247 0.000 0.778 331 L CB -0.081 41.503 42.059 -0.792 0.000 0.928 331 L HN 0.586 nan 8.230 nan 0.000 0.446 332 I N -0.873 119.616 120.570 -0.135 0.000 2.512 332 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 332 I C 0.157 176.205 176.117 -0.116 0.000 1.069 332 I CA -0.433 60.860 61.300 -0.013 0.000 1.056 332 I CB 1.635 39.673 38.000 0.064 0.000 1.229 332 I HN 0.155 nan 8.210 nan 0.000 0.429 333 G N 5.226 114.022 108.800 -0.008 0.000 2.278 333 G HA2 0.072 4.032 3.960 -0.000 0.000 0.265 333 G HA3 0.072 4.032 3.960 -0.000 0.000 0.265 333 G C -1.675 173.251 174.900 0.043 0.000 1.329 333 G CA -0.970 44.137 45.100 0.010 0.000 1.017 333 G HN 0.543 nan 8.290 nan 0.000 0.472 334 R N 0.140 120.675 120.500 0.059 0.000 2.562 334 R HA 0.640 4.980 4.340 -0.000 0.000 0.298 334 R C -0.856 175.468 176.300 0.039 0.000 0.961 334 R CA -0.508 55.617 56.100 0.040 0.000 0.881 334 R CB 1.533 31.849 30.300 0.026 0.000 1.159 334 R HN 0.487 nan 8.270 nan 0.000 0.450 335 Q N 2.361 122.175 119.800 0.023 0.000 2.771 335 Q HA 0.224 4.564 4.340 -0.000 0.000 0.247 335 Q C 0.201 176.203 176.000 0.004 0.000 0.986 335 Q CA 0.203 56.015 55.803 0.014 0.000 0.713 335 Q CB 1.689 30.436 28.738 0.014 0.000 1.241 335 Q HN 1.023 nan 8.270 nan 0.000 0.488 336 G N 3.161 111.961 108.800 -0.000 0.000 3.099 336 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.331 336 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.331 336 G C 0.631 175.530 174.900 -0.001 0.000 1.216 336 G CA 1.018 46.116 45.100 -0.003 0.000 0.977 336 G HN 0.639 nan 8.290 nan 0.000 0.600 337 D N 0.905 121.303 120.400 -0.003 0.000 2.271 337 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 337 D C 0.985 177.283 176.300 -0.002 0.000 0.967 337 D CA 0.901 54.899 54.000 -0.003 0.000 0.867 337 D CB 0.125 40.922 40.800 -0.006 0.000 0.960 337 D HN 0.386 nan 8.370 nan 0.000 0.509 338 E N 0.045 120.244 120.200 -0.002 0.000 2.250 338 E HA 0.416 4.766 4.350 -0.000 0.000 0.269 338 E C -1.007 175.598 176.600 0.007 0.000 1.018 338 E CA -0.684 55.715 56.400 -0.003 0.000 0.873 338 E CB 2.487 32.181 29.700 -0.010 0.000 1.134 338 E HN -0.135 nan 8.360 nan 0.000 0.403 339 V N 2.821 122.741 119.914 0.011 0.000 2.851 339 V HA 0.463 4.583 4.120 -0.000 0.000 0.307 339 V C -1.374 174.744 176.094 0.040 0.000 1.129 339 V CA -0.583 61.733 62.300 0.027 0.000 0.932 339 V CB 1.700 33.541 31.823 0.030 0.000 1.024 339 V HN 0.531 nan 8.190 nan 0.000 0.426 340 I N 6.120 126.730 120.570 0.066 0.000 2.410 340 I HA 0.515 4.685 4.170 -0.000 0.000 0.286 340 I C 0.293 176.486 176.117 0.126 0.000 1.009 340 I CA -0.261 61.111 61.300 0.121 0.000 1.111 340 I CB 2.149 40.258 38.000 0.181 0.000 1.262 340 I HN 0.771 nan 8.210 nan 0.000 0.443 341 S N 5.432 121.209 115.700 0.128 0.000 2.730 341 S HA 0.523 4.992 4.470 -0.000 0.000 0.284 341 S C 0.971 175.643 174.600 0.119 0.000 1.153 341 S CA -0.764 57.501 58.200 0.108 0.000 0.995 341 S CB 1.748 64.997 63.200 0.082 0.000 1.058 341 S HN 0.574 nan 8.310 nan 0.000 0.552 342 I N 0.632 121.256 120.570 0.090 0.000 2.614 342 I HA -0.130 4.040 4.170 -0.000 0.000 0.258 342 I C 1.383 177.522 176.117 0.037 0.000 1.189 342 I CA 1.009 62.343 61.300 0.055 0.000 1.462 342 I CB -0.306 37.707 38.000 0.021 0.000 1.092 342 I HN 0.645 nan 8.210 nan 0.000 0.442 343 D N 0.739 121.171 120.400 0.052 0.000 2.219 343 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 343 D C 1.655 177.999 176.300 0.075 0.000 0.970 343 D CA 1.012 55.041 54.000 0.048 0.000 0.851 343 D CB -0.149 40.679 40.800 0.045 0.000 0.943 343 D HN 0.320 nan 8.370 nan 0.000 0.488 344 D N -0.039 120.434 120.400 0.121 0.000 2.123 344 D HA -0.073 4.566 4.640 -0.000 0.000 0.200 344 D C 2.304 178.732 176.300 0.213 0.000 0.976 344 D CA 0.394 54.521 54.000 0.212 0.000 0.831 344 D CB -0.038 40.934 40.800 0.287 0.000 0.974 344 D HN 0.080 nan 8.370 nan 0.000 0.469 345 V N 1.584 121.528 119.914 0.050 0.000 2.358 345 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 345 V C 2.567 178.548 176.094 -0.189 0.000 1.047 345 V CA 1.658 63.779 62.300 -0.298 0.000 1.035 345 V CB -0.808 30.844 31.823 -0.286 0.000 0.658 345 V HN 0.152 nan 8.190 nan 0.000 0.452 346 A N 0.100 122.874 122.820 -0.077 0.000 1.933 346 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 346 A C 2.418 179.988 177.584 -0.022 0.000 1.175 346 A CA 2.064 54.068 52.037 -0.055 0.000 0.628 346 A CB -0.577 18.413 19.000 -0.018 0.000 0.814 346 A HN 0.488 nan 8.150 nan 0.000 0.444 347 R N -1.535 118.982 120.500 0.029 0.000 2.081 347 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 347 R C 2.151 178.486 176.300 0.057 0.000 1.131 347 R CA 1.988 58.120 56.100 0.054 0.000 0.960 347 R CB -0.433 29.926 30.300 0.099 0.000 0.856 347 R HN 0.724 nan 8.270 nan 0.000 0.436 348 H N -0.095 118.972 119.070 -0.005 0.000 2.389 348 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 348 H C 1.660 176.935 175.328 -0.088 0.000 1.081 348 H CA 1.541 57.586 56.048 -0.005 0.000 1.345 348 H CB 0.071 29.838 29.762 0.009 0.000 1.393 348 H HN 0.154 nan 8.280 nan 0.000 0.520 349 L N 0.258 121.431 121.223 -0.083 0.000 2.599 349 L HA 0.014 4.354 4.340 -0.000 0.000 0.230 349 L C 0.125 176.929 176.870 -0.110 0.000 1.141 349 L CA 0.520 55.282 54.840 -0.131 0.000 0.877 349 L CB -0.060 41.901 42.059 -0.164 0.000 1.009 349 L HN 0.365 nan 8.230 nan 0.000 0.447 350 E N 0.271 120.418 120.200 -0.089 0.000 2.271 350 E HA -0.212 4.138 4.350 -0.000 0.000 0.223 350 E C 0.188 176.754 176.600 -0.057 0.000 1.223 350 E CA 0.595 56.954 56.400 -0.069 0.000 0.704 350 E CB -1.185 28.468 29.700 -0.079 0.000 1.194 350 E HN 0.401 nan 8.360 nan 0.000 0.375 351 T N -1.075 113.450 114.554 -0.048 0.000 2.618 351 T HA 0.741 5.091 4.350 -0.000 0.000 0.286 351 T C -0.855 173.840 174.700 -0.009 0.000 1.027 351 T CA -0.468 61.610 62.100 -0.037 0.000 1.063 351 T CB 1.134 69.970 68.868 -0.053 0.000 1.440 351 T HN 0.324 nan 8.240 nan 0.000 0.505 352 I N 1.135 121.714 120.570 0.015 0.000 2.607 352 I HA 0.544 4.714 4.170 -0.000 0.000 0.305 352 I C 1.254 177.426 176.117 0.092 0.000 0.995 352 I CA -1.053 60.293 61.300 0.077 0.000 1.148 352 I CB 1.642 39.719 38.000 0.128 0.000 1.323 352 I HN 0.739 nan 8.210 nan 0.000 0.461 353 N N 2.943 121.698 118.700 0.091 0.000 2.192 353 N HA -0.304 4.436 4.740 -0.000 0.000 0.188 353 N C 1.270 176.785 175.510 0.008 0.000 1.013 353 N CA 1.766 54.827 53.050 0.018 0.000 0.863 353 N CB -1.026 37.447 38.487 -0.025 0.000 0.990 353 N HN 0.796 nan 8.380 nan 0.000 0.430 354 Y N 0.708 120.982 120.300 -0.044 0.000 2.139 354 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 354 Y C 2.663 178.468 175.900 -0.159 0.000 1.179 354 Y CA 1.833 59.877 58.100 -0.093 0.000 1.161 354 Y CB -0.526 37.868 38.460 -0.109 0.000 0.970 354 Y HN 0.297 nan 8.280 nan 0.000 0.511 355 E N -0.120 120.108 120.200 0.047 0.000 2.150 355 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 355 E C 2.050 178.596 176.600 -0.090 0.000 0.985 355 E CA 1.007 57.381 56.400 -0.043 0.000 0.814 355 E CB -0.029 29.646 29.700 -0.043 0.000 0.752 355 E HN 0.255 nan 8.360 nan 0.000 0.466 356 V N 2.182 122.033 119.914 -0.104 0.000 2.216 356 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 356 V C -0.654 175.305 176.094 -0.225 0.000 1.044 356 V CA 2.313 64.525 62.300 -0.146 0.000 0.995 356 V CB -1.663 30.078 31.823 -0.137 0.000 0.633 356 V HN 0.379 nan 8.190 nan 0.000 0.446 357 P HA -0.142 nan 4.420 nan 0.000 0.219 357 P C 1.754 178.841 177.300 -0.355 0.000 1.146 357 P CA 1.581 64.287 63.100 -0.657 0.000 0.808 357 P CB -0.297 30.862 31.700 -0.901 0.000 0.779 358 C N -0.415 118.757 119.300 -0.214 0.000 2.422 358 C HA -0.055 4.405 4.460 -0.000 0.000 0.279 358 C C 2.753 177.703 174.990 -0.066 0.000 1.305 358 C CA 1.684 60.630 59.018 -0.120 0.000 1.757 358 C CB -1.946 25.719 27.740 -0.124 0.000 1.962 358 C HN 0.324 nan 8.230 nan 0.000 0.499 359 T N 0.725 115.234 114.554 -0.075 0.000 3.043 359 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 359 T C 0.665 175.369 174.700 0.008 0.000 1.094 359 T CA 0.443 62.527 62.100 -0.026 0.000 1.127 359 T CB -0.129 68.716 68.868 -0.039 0.000 0.905 359 T HN 0.202 nan 8.240 nan 0.000 0.490 360 I N 4.404 124.970 120.570 -0.007 0.000 2.671 360 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 360 I C 1.282 177.427 176.117 0.046 0.000 1.148 360 I CA -0.224 61.107 61.300 0.051 0.000 1.386 360 I CB -1.121 36.949 38.000 0.116 0.000 1.406 360 I HN 0.255 nan 8.210 nan 0.000 0.540 361 S N 7.088 122.803 115.700 0.024 0.000 2.606 361 S HA 0.027 4.497 4.470 -0.000 0.000 0.257 361 S C 1.352 175.922 174.600 -0.051 0.000 1.327 361 S CA -0.196 58.010 58.200 0.010 0.000 0.984 361 S CB 0.276 63.444 63.200 -0.054 0.000 0.941 361 S HN 0.584 nan 8.310 nan 0.000 0.576 362 Y N -0.421 119.914 120.300 0.058 0.000 2.315 362 Y HA 0.021 4.571 4.550 -0.000 0.000 0.288 362 Y C 2.349 178.278 175.900 0.048 0.000 1.154 362 Y CA 1.211 59.346 58.100 0.058 0.000 1.229 362 Y CB -0.575 37.921 38.460 0.060 0.000 0.980 362 Y HN 0.585 nan 8.280 nan 0.000 0.540 363 R N 0.674 120.558 120.500 -1.028 0.000 2.189 363 R HA 0.048 4.388 4.340 -0.000 0.000 0.223 363 R C -0.300 175.843 176.300 -0.262 0.000 1.092 363 R CA 0.548 56.250 56.100 -0.664 0.000 0.989 363 R CB -0.055 29.830 30.300 -0.692 0.000 0.876 363 R HN 0.224 nan 8.270 nan 0.000 0.457 364 V N 3.117 122.908 119.914 -0.205 0.000 2.385 364 V HA 0.217 4.337 4.120 -0.000 0.000 0.269 364 V C -2.145 173.861 176.094 -0.147 0.000 1.043 364 V CA -1.993 60.216 62.300 -0.151 0.000 0.906 364 V CB 1.279 33.030 31.823 -0.119 0.000 0.995 364 V HN 0.061 nan 8.190 nan 0.000 0.467 365 P HA 0.318 nan 4.420 nan 0.000 0.269 365 P C -0.619 176.521 177.300 -0.266 0.000 1.215 365 P CA -0.428 62.505 63.100 -0.278 0.000 0.780 365 P CB 0.564 31.876 31.700 -0.647 0.000 0.898 366 R N 2.134 122.495 120.500 -0.232 0.000 2.387 366 R HA 0.526 4.866 4.340 -0.000 0.000 0.314 366 R C -0.531 175.455 176.300 -0.523 0.000 0.958 366 R CA -0.364 55.490 56.100 -0.410 0.000 0.846 366 R CB 0.511 30.535 30.300 -0.459 0.000 1.147 366 R HN 0.458 nan 8.270 nan 0.000 0.447 367 I N 4.664 124.968 120.570 -0.443 0.000 2.354 367 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 367 I C -0.622 175.243 176.117 -0.419 0.000 0.989 367 I CA -0.581 60.540 61.300 -0.299 0.000 1.188 367 I CB 0.892 38.854 38.000 -0.064 0.000 1.342 367 I HN 0.387 nan 8.210 nan 0.000 0.457 368 F N 5.863 125.772 119.950 -0.069 0.000 2.421 368 F HA 0.489 5.016 4.527 -0.000 0.000 0.337 368 F C -0.266 175.435 175.800 -0.165 0.000 1.105 368 F CA -0.480 57.518 58.000 -0.002 0.000 1.049 368 F CB 1.006 40.016 39.000 0.016 0.000 1.139 368 F HN 0.163 nan 8.300 nan 0.000 0.479 369 F N 2.019 122.085 119.950 0.194 0.000 2.495 369 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 369 F C -0.147 175.708 175.800 0.091 0.000 1.103 369 F CA -0.857 57.214 58.000 0.117 0.000 0.949 369 F CB 2.056 41.102 39.000 0.077 0.000 1.142 369 F HN 0.281 nan 8.300 nan 0.000 0.457 370 R N 0.804 121.416 120.500 0.186 0.000 2.548 370 R HA 0.411 4.751 4.340 -0.000 0.000 0.280 370 R C -1.007 175.309 176.300 0.026 0.000 1.061 370 R CA -0.959 55.148 56.100 0.012 0.000 0.915 370 R CB 0.359 30.634 30.300 -0.043 0.000 1.210 370 R HN 0.742 nan 8.270 nan 0.000 0.442 371 H N 3.869 122.969 119.070 0.050 0.000 2.791 371 H HA -0.193 4.363 4.556 -0.000 0.000 0.302 371 H C -0.414 174.950 175.328 0.060 0.000 1.198 371 H CA 1.208 57.267 56.048 0.019 0.000 1.145 371 H CB -0.664 29.094 29.762 -0.007 0.000 1.385 371 H HN 0.733 nan 8.280 nan 0.000 0.409 372 K N -1.879 118.624 120.400 0.172 0.000 3.130 372 K HA -0.255 4.065 4.320 -0.000 0.000 0.282 372 K C -0.058 176.688 176.600 0.243 0.000 1.145 372 K CA 1.566 57.962 56.287 0.182 0.000 0.831 372 K CB -0.843 31.724 32.500 0.113 0.000 1.226 372 K HN 0.584 nan 8.250 nan 0.000 0.478 373 R N -0.010 120.641 120.500 0.253 0.000 2.837 373 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 373 R C 0.262 176.596 176.300 0.057 0.000 0.993 373 R CA -1.084 55.125 56.100 0.181 0.000 0.931 373 R CB 1.325 31.684 30.300 0.098 0.000 1.206 373 R HN -0.029 nan 8.270 nan 0.000 0.474 374 I N 2.341 122.822 120.570 -0.149 0.000 2.618 374 I HA -0.071 4.099 4.170 -0.000 0.000 0.284 374 I C 1.113 177.104 176.117 -0.209 0.000 1.146 374 I CA 0.624 61.627 61.300 -0.496 0.000 1.425 374 I CB 0.808 38.546 38.000 -0.436 0.000 1.383 374 I HN 0.657 nan 8.210 nan 0.000 0.562 375 M N 4.521 124.017 119.600 -0.175 0.000 2.838 375 M HA 0.213 4.693 4.480 -0.000 0.000 0.251 375 M C 0.374 176.667 176.300 -0.011 0.000 1.393 375 M CA 0.854 56.130 55.300 -0.041 0.000 1.196 375 M CB 0.980 33.590 32.600 0.017 0.000 1.276 375 M HN 0.658 nan 8.290 nan 0.000 0.541 376 E N -0.205 120.021 120.200 0.043 0.000 2.407 376 E HA 0.393 4.743 4.350 -0.000 0.000 0.279 376 E C -1.864 174.863 176.600 0.211 0.000 1.012 376 E CA -0.591 55.878 56.400 0.115 0.000 0.800 376 E CB 2.730 32.490 29.700 0.099 0.000 1.276 376 E HN -0.010 nan 8.360 nan 0.000 0.452 377 V N 3.012 123.025 119.914 0.164 0.000 2.444 377 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 377 V C -0.406 175.800 176.094 0.188 0.000 1.022 377 V CA -0.627 61.761 62.300 0.147 0.000 0.850 377 V CB 1.575 33.471 31.823 0.122 0.000 0.992 377 V HN 0.562 nan 8.190 nan 0.000 0.426 378 R N 4.269 124.902 120.500 0.221 0.000 2.288 378 R HA 0.433 4.773 4.340 -0.000 0.000 0.326 378 R C -0.498 175.871 176.300 0.115 0.000 0.959 378 R CA -0.266 55.966 56.100 0.221 0.000 0.834 378 R CB 0.739 31.282 30.300 0.404 0.000 1.157 378 R HN 0.850 nan 8.270 nan 0.000 0.470 379 N N 3.044 121.811 118.700 0.111 0.000 2.524 379 N HA 0.182 4.922 4.740 -0.000 0.000 0.261 379 N C 0.512 176.095 175.510 0.122 0.000 0.998 379 N CA -0.173 52.932 53.050 0.092 0.000 0.915 379 N CB 1.573 40.133 38.487 0.122 0.000 1.187 379 N HN 0.706 nan 8.380 nan 0.000 0.507 380 A N 4.237 127.139 122.820 0.138 0.000 2.024 380 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 380 A C 1.032 178.731 177.584 0.192 0.000 1.164 380 A CA 1.026 53.171 52.037 0.180 0.000 0.643 380 A CB -0.580 18.574 19.000 0.256 0.000 0.806 380 A HN 0.758 nan 8.150 nan 0.000 0.451 381 I N 0.000 120.691 120.570 0.201 0.000 2.984 381 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 381 I CA 0.000 61.413 61.300 0.189 0.000 1.566 381 I CB 0.000 38.149 38.000 0.248 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494