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 1obg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SITKTELDGI LPLVARGKVR DIYEVDAGTL LFVATDRISA YDVIMENSIP DATA SEQUENCE EKGILLTKLS EFWFKFLSND VRNHLVDIAP GKTIFDYLPA KLSEPKYKTQ DATA SEQUENCE LEDRSLLVHK HKLIPLEVIV RGYITGSAWK EYVKTGTVHG LKQPQGLKES DATA SEQUENCE QEFPEPIFTP STKAEQGEHD ENISPAQAAE LVGEDLSRRV AELAVKLYSK DATA SEQUENCE CKDYAKEKGI IIADTKFEFG IDEKTNEIIL VDEVLTPDSS RFWNGASYKV DATA SEQUENCE GESQDSYDKQ FLRDWLTANK LNGVNGVKMP QDIVDRTRAK YIEAYETLTG DATA SEQUENCE SKWSH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.024 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 I N 4.791 125.376 120.570 0.025 0.000 2.410 3 I HA 0.345 4.514 4.170 -0.002 0.000 0.286 3 I C 1.118 177.251 176.117 0.026 0.000 1.009 3 I CA -0.318 61.002 61.300 0.033 0.000 1.111 3 I CB 1.008 39.037 38.000 0.048 0.000 1.262 3 I HN 0.692 nan 8.210 nan 0.000 0.443 4 T N 4.309 118.879 114.554 0.027 0.000 3.033 4 T HA 0.088 4.437 4.350 -0.002 0.000 0.248 4 T C 0.727 175.446 174.700 0.031 0.000 1.040 4 T CA 0.687 62.801 62.100 0.023 0.000 1.133 4 T CB 0.516 69.396 68.868 0.021 0.000 0.895 4 T HN 0.426 nan 8.240 nan 0.000 0.465 5 K N 2.257 122.684 120.400 0.045 0.000 2.565 5 K HA 0.315 4.634 4.320 -0.002 0.000 0.251 5 K C -1.056 175.598 176.600 0.089 0.000 0.956 5 K CA -0.468 55.855 56.287 0.059 0.000 0.809 5 K CB 1.595 34.123 32.500 0.048 0.000 1.267 5 K HN 0.132 nan 8.250 nan 0.000 0.438 6 T N 0.676 115.309 114.554 0.133 0.000 2.910 6 T HA 0.390 4.739 4.350 -0.002 0.000 0.293 6 T C -0.325 174.497 174.700 0.203 0.000 1.015 6 T CA -0.644 61.563 62.100 0.179 0.000 1.094 6 T CB 1.176 70.196 68.868 0.254 0.000 0.968 6 T HN 0.395 nan 8.240 nan 0.000 0.521 7 E N 2.682 122.993 120.200 0.184 0.000 2.325 7 E HA 0.270 4.619 4.350 -0.002 0.000 0.248 7 E C -0.056 176.682 176.600 0.231 0.000 0.912 7 E CA -0.381 56.132 56.400 0.188 0.000 0.782 7 E CB 1.629 31.411 29.700 0.137 0.000 1.264 7 E HN 0.659 nan 8.360 nan 0.000 0.417 8 L N 1.100 122.429 121.223 0.177 0.000 2.728 8 L HA 0.113 4.452 4.340 -0.002 0.000 0.238 8 L C -0.312 176.553 176.870 -0.008 0.000 1.143 8 L CA -0.099 54.762 54.840 0.034 0.000 0.937 8 L CB 0.102 42.007 42.059 -0.258 0.000 1.225 8 L HN 0.339 nan 8.230 nan 0.000 0.507 9 D N 0.923 121.389 120.400 0.109 0.000 2.870 9 D HA -0.197 4.442 4.640 -0.002 0.000 0.228 9 D C 1.306 177.625 176.300 0.033 0.000 1.147 9 D CA 1.198 55.254 54.000 0.092 0.000 0.757 9 D CB -1.304 39.586 40.800 0.151 0.000 1.091 9 D HN 0.604 nan 8.370 nan 0.000 0.429 10 G N -0.761 108.062 108.800 0.039 0.000 2.179 10 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.260 10 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.260 10 G C 1.218 176.108 174.900 -0.018 0.000 0.977 10 G CA 0.421 45.538 45.100 0.028 0.000 0.641 10 G HN 0.525 nan 8.290 nan 0.000 0.533 11 I N -0.895 119.619 120.570 -0.093 0.000 2.394 11 I HA 0.103 4.272 4.170 -0.002 0.000 0.251 11 I C 0.881 176.938 176.117 -0.101 0.000 1.136 11 I CA 0.873 62.085 61.300 -0.146 0.000 1.425 11 I CB -0.023 37.785 38.000 -0.320 0.000 1.079 11 I HN 0.181 nan 8.210 nan 0.000 0.425 12 L N 0.131 121.308 121.223 -0.076 0.000 2.401 12 L HA 0.487 4.826 4.340 -0.002 0.000 0.266 12 L C -2.567 174.399 176.870 0.160 0.000 0.991 12 L CA -2.238 52.608 54.840 0.010 0.000 0.818 12 L CB 1.396 43.408 42.059 -0.079 0.000 1.321 12 L HN -0.279 nan 8.230 nan 0.000 0.413 13 P HA 0.171 nan 4.420 nan 0.000 0.271 13 P C -0.655 176.767 177.300 0.204 0.000 1.233 13 P CA -0.396 62.794 63.100 0.151 0.000 0.764 13 P CB 0.432 32.182 31.700 0.083 0.000 0.825 14 L N 5.369 126.662 121.223 0.116 0.000 2.455 14 L HA -0.022 4.317 4.340 -0.002 0.000 0.272 14 L C 0.924 177.702 176.870 -0.152 0.000 1.174 14 L CA 0.651 55.367 54.840 -0.207 0.000 0.869 14 L CB 0.498 42.458 42.059 -0.165 0.000 1.130 14 L HN 0.208 nan 8.230 nan 0.000 0.474 15 V N 4.549 124.332 119.914 -0.217 0.000 2.521 15 V HA 0.513 4.632 4.120 -0.002 0.000 0.239 15 V C 0.699 176.716 176.094 -0.128 0.000 1.053 15 V CA 0.926 63.157 62.300 -0.114 0.000 1.073 15 V CB -0.183 31.601 31.823 -0.064 0.000 0.746 15 V HN 0.960 nan 8.190 nan 0.000 0.476 16 A N -0.313 122.394 122.820 -0.188 0.000 2.608 16 A HA 0.722 5.041 4.320 -0.002 0.000 0.292 16 A C -1.113 176.359 177.584 -0.186 0.000 1.066 16 A CA -0.761 51.185 52.037 -0.152 0.000 0.676 16 A CB 1.179 20.111 19.000 -0.112 0.000 1.277 16 A HN 0.235 nan 8.150 nan 0.000 0.413 17 R N 0.934 121.355 120.500 -0.132 0.000 2.343 17 R HA 0.541 4.880 4.340 -0.002 0.000 0.320 17 R C 0.572 176.818 176.300 -0.090 0.000 0.956 17 R CA -0.132 55.901 56.100 -0.112 0.000 0.836 17 R CB 1.940 32.196 30.300 -0.074 0.000 1.151 17 R HN 0.912 nan 8.270 nan 0.000 0.450 18 G N 1.324 110.064 108.800 -0.101 0.000 2.509 18 G HA2 0.063 4.022 3.960 -0.002 0.000 0.269 18 G HA3 0.063 4.022 3.960 -0.002 0.000 0.269 18 G C 0.445 175.312 174.900 -0.055 0.000 1.416 18 G CA -0.497 44.555 45.100 -0.081 0.000 1.052 18 G HN 0.477 nan 8.290 nan 0.000 0.542 19 K N -1.759 118.615 120.400 -0.044 0.000 2.063 19 K HA -0.057 4.262 4.320 -0.002 0.000 0.208 19 K C 2.052 178.634 176.600 -0.029 0.000 1.048 19 K CA 1.423 57.694 56.287 -0.028 0.000 0.928 19 K CB -0.146 32.342 32.500 -0.021 0.000 0.713 19 K HN 0.175 nan 8.250 nan 0.000 0.442 20 V N -0.517 119.372 119.914 -0.041 0.000 3.250 20 V HA 0.083 4.202 4.120 -0.002 0.000 0.240 20 V C 0.280 176.348 176.094 -0.042 0.000 1.275 20 V CA -0.009 62.267 62.300 -0.040 0.000 1.206 20 V CB 0.387 32.184 31.823 -0.044 0.000 0.976 20 V HN 0.086 nan 8.190 nan 0.000 0.467 21 R N 1.062 121.520 120.500 -0.069 0.000 2.474 21 R HA 0.510 4.849 4.340 -0.002 0.000 0.295 21 R C -1.335 174.903 176.300 -0.103 0.000 0.980 21 R CA -0.521 55.528 56.100 -0.085 0.000 0.934 21 R CB 1.168 31.364 30.300 -0.172 0.000 1.101 21 R HN 0.165 nan 8.270 nan 0.000 0.469 22 D N 2.302 122.668 120.400 -0.057 0.000 2.193 22 D HA 0.352 4.991 4.640 -0.002 0.000 0.244 22 D C -0.349 175.868 176.300 -0.137 0.000 1.064 22 D CA -0.188 53.751 54.000 -0.101 0.000 0.845 22 D CB 1.451 42.269 40.800 0.030 0.000 1.148 22 D HN 0.280 nan 8.370 nan 0.000 0.464 23 I N 2.428 122.814 120.570 -0.307 0.000 2.406 23 I HA 0.306 4.475 4.170 -0.002 0.000 0.290 23 I C -0.814 175.102 176.117 -0.334 0.000 0.999 23 I CA -0.821 60.362 61.300 -0.195 0.000 1.124 23 I CB 1.004 38.867 38.000 -0.228 0.000 1.289 23 I HN 0.186 nan 8.210 nan 0.000 0.441 24 Y N 3.431 123.779 120.300 0.080 0.000 2.509 24 Y HA 0.390 4.940 4.550 0.000 0.000 0.341 24 Y C 0.085 176.020 175.900 0.058 0.000 1.038 24 Y CA -0.802 57.329 58.100 0.052 0.000 1.089 24 Y CB 1.764 40.244 38.460 0.034 0.000 1.241 24 Y HN 0.472 nan 8.280 nan 0.000 0.468 25 E N 1.065 121.375 120.200 0.183 0.000 2.197 25 E HA 0.409 4.758 4.350 -0.002 0.000 0.281 25 E C -0.754 175.903 176.600 0.095 0.000 0.995 25 E CA -0.259 56.209 56.400 0.113 0.000 0.808 25 E CB 1.224 30.968 29.700 0.074 0.000 1.093 25 E HN 0.592 nan 8.360 nan 0.000 0.394 26 V N 3.606 123.553 119.914 0.056 0.000 2.581 26 V HA 0.070 4.189 4.120 -0.002 0.000 0.240 26 V C 0.183 176.291 176.094 0.023 0.000 1.054 26 V CA 1.463 63.781 62.300 0.029 0.000 1.076 26 V CB -0.246 31.578 31.823 0.001 0.000 0.748 26 V HN 0.885 nan 8.190 nan 0.000 0.474 27 D N -2.459 117.952 120.400 0.018 0.000 2.812 27 D HA 0.495 5.134 4.640 -0.002 0.000 0.318 27 D C 0.859 177.170 176.300 0.018 0.000 1.234 27 D CA 0.083 54.094 54.000 0.019 0.000 0.989 27 D CB 0.923 41.734 40.800 0.018 0.000 1.442 27 D HN -0.004 nan 8.370 nan 0.000 0.537 28 A N -0.653 122.177 122.820 0.017 0.000 1.978 28 A HA 0.148 4.467 4.320 -0.002 0.000 0.220 28 A C 1.838 179.427 177.584 0.010 0.000 1.170 28 A CA 2.005 54.051 52.037 0.015 0.000 0.636 28 A CB -1.308 17.700 19.000 0.013 0.000 0.810 28 A HN 0.674 nan 8.150 nan 0.000 0.448 29 G N -2.351 106.453 108.800 0.007 0.000 3.159 29 G HA2 0.406 4.365 3.960 -0.002 0.000 0.232 29 G HA3 0.406 4.365 3.960 -0.002 0.000 0.232 29 G C 0.123 175.017 174.900 -0.010 0.000 1.116 29 G CA 0.696 45.795 45.100 -0.003 0.000 0.767 29 G HN 0.327 nan 8.290 nan 0.000 0.547 30 T N 0.808 115.349 114.554 -0.023 0.000 2.928 30 T HA 0.584 4.933 4.350 -0.002 0.000 0.296 30 T C -0.750 173.919 174.700 -0.051 0.000 1.000 30 T CA -0.330 61.724 62.100 -0.077 0.000 0.989 30 T CB 2.124 70.946 68.868 -0.077 0.000 1.005 30 T HN -0.015 nan 8.240 nan 0.000 0.442 31 L N 2.571 123.740 121.223 -0.090 0.000 2.319 31 L HA 0.755 5.094 4.340 -0.002 0.000 0.267 31 L C -1.004 175.847 176.870 -0.032 0.000 1.011 31 L CA -1.283 53.564 54.840 0.012 0.000 0.818 31 L CB 1.813 43.951 42.059 0.132 0.000 1.316 31 L HN 0.404 nan 8.230 nan 0.000 0.432 32 L N 1.505 122.813 121.223 0.141 0.000 2.325 32 L HA 0.504 4.843 4.340 -0.002 0.000 0.281 32 L C -1.324 175.797 176.870 0.419 0.000 1.004 32 L CA 0.271 55.198 54.840 0.146 0.000 0.823 32 L CB 0.874 42.996 42.059 0.105 0.000 1.236 32 L HN 0.278 nan 8.230 nan 0.000 0.415 33 F N 5.279 125.244 119.950 0.026 0.000 2.404 33 F HA 0.514 5.041 4.527 0.000 0.000 0.354 33 F C -0.182 175.661 175.800 0.073 0.000 1.122 33 F CA -1.152 56.882 58.000 0.058 0.000 1.080 33 F CB 1.667 40.700 39.000 0.055 0.000 1.131 33 F HN 0.121 nan 8.300 nan 0.000 0.471 34 V N 3.908 123.967 119.914 0.241 0.000 2.378 34 V HA 0.452 4.571 4.120 -0.002 0.000 0.288 34 V C 0.046 176.209 176.094 0.116 0.000 1.016 34 V CA -0.857 61.550 62.300 0.179 0.000 0.840 34 V CB 1.335 33.286 31.823 0.213 0.000 0.994 34 V HN 0.811 nan 8.190 nan 0.000 0.431 35 A N 4.058 126.939 122.820 0.101 0.000 2.302 35 A HA 0.648 4.967 4.320 -0.002 0.000 0.295 35 A C 0.734 178.338 177.584 0.032 0.000 1.235 35 A CA -0.047 52.022 52.037 0.054 0.000 0.876 35 A CB 0.218 19.251 19.000 0.054 0.000 1.133 35 A HN 0.947 nan 8.150 nan 0.000 0.533 36 T N -0.562 114.000 114.554 0.013 0.000 2.814 36 T HA 0.354 4.703 4.350 -0.002 0.000 0.284 36 T C -0.008 174.673 174.700 -0.031 0.000 0.998 36 T CA -0.294 61.811 62.100 0.007 0.000 0.935 36 T CB 0.670 69.546 68.868 0.014 0.000 1.167 36 T HN 0.399 nan 8.240 nan 0.000 0.545 37 D N -0.182 120.201 120.400 -0.029 0.000 2.358 37 D HA 0.178 4.817 4.640 -0.002 0.000 0.224 37 D C 0.570 176.840 176.300 -0.050 0.000 1.123 37 D CA -0.075 53.890 54.000 -0.059 0.000 0.833 37 D CB 0.015 40.792 40.800 -0.038 0.000 0.946 37 D HN 0.396 nan 8.370 nan 0.000 0.505 38 R N 0.548 121.028 120.500 -0.034 0.000 2.641 38 R HA 0.490 4.829 4.340 -0.002 0.000 0.269 38 R C 0.135 176.420 176.300 -0.026 0.000 1.074 38 R CA -0.055 56.035 56.100 -0.018 0.000 1.133 38 R CB 1.453 31.748 30.300 -0.008 0.000 1.029 38 R HN 0.079 nan 8.270 nan 0.000 0.488 39 I N -0.130 120.443 120.570 0.005 0.000 2.686 39 I HA 0.255 4.424 4.170 -0.002 0.000 0.295 39 I C -0.974 175.167 176.117 0.041 0.000 1.114 39 I CA -0.340 60.975 61.300 0.024 0.000 1.038 39 I CB 2.259 40.297 38.000 0.062 0.000 1.238 39 I HN 0.605 nan 8.210 nan 0.000 0.420 40 S N 5.264 120.986 115.700 0.036 0.000 2.607 40 S HA 0.963 5.432 4.470 -0.002 0.000 0.303 40 S C -1.028 173.590 174.600 0.029 0.000 1.086 40 S CA -0.096 58.127 58.200 0.038 0.000 0.995 40 S CB 1.797 65.009 63.200 0.019 0.000 1.084 40 S HN 0.942 nan 8.310 nan 0.000 0.507 41 A N 1.924 124.768 122.820 0.042 0.000 2.517 41 A HA 0.654 4.973 4.320 -0.002 0.000 0.297 41 A C -1.298 176.319 177.584 0.056 0.000 1.050 41 A CA -0.587 51.423 52.037 -0.045 0.000 0.694 41 A CB 0.197 19.219 19.000 0.037 0.000 1.277 41 A HN 1.404 nan 8.150 nan 0.000 0.400 42 Y N 0.621 120.950 120.300 0.048 0.000 3.234 42 Y HA -0.242 4.307 4.550 -0.003 0.000 0.207 42 Y C 0.712 176.631 175.900 0.032 0.000 1.316 42 Y CA 1.624 59.747 58.100 0.038 0.000 1.309 42 Y CB -1.887 36.592 38.460 0.031 0.000 1.408 42 Y HN 1.144 nan 8.280 nan 0.000 0.544 43 D N -1.924 118.536 120.400 0.100 0.000 3.059 43 D HA -0.161 4.478 4.640 -0.002 0.000 0.220 43 D C -0.633 175.705 176.300 0.063 0.000 1.169 43 D CA 1.315 55.356 54.000 0.068 0.000 0.902 43 D CB -0.675 40.164 40.800 0.064 0.000 1.116 43 D HN 0.287 nan 8.370 nan 0.000 0.417 44 V N 0.619 120.584 119.914 0.084 0.000 2.656 44 V HA 0.525 4.644 4.120 -0.002 0.000 0.307 44 V C 0.366 176.502 176.094 0.071 0.000 1.051 44 V CA -0.917 61.428 62.300 0.075 0.000 0.893 44 V CB 1.854 33.732 31.823 0.092 0.000 0.999 44 V HN 0.046 nan 8.190 nan 0.000 0.426 45 I N 5.778 126.379 120.570 0.052 0.000 2.474 45 I HA 0.262 4.431 4.170 -0.002 0.000 0.287 45 I C 0.516 176.672 176.117 0.066 0.000 1.048 45 I CA 0.226 61.556 61.300 0.049 0.000 1.383 45 I CB 0.944 38.961 38.000 0.029 0.000 1.412 45 I HN 0.418 nan 8.210 nan 0.000 0.531 46 M N 4.118 123.763 119.600 0.075 0.000 2.226 46 M HA 0.109 4.588 4.480 -0.002 0.000 0.324 46 M C 1.347 177.685 176.300 0.064 0.000 1.112 46 M CA -0.004 55.350 55.300 0.089 0.000 1.176 46 M CB 0.450 33.109 32.600 0.099 0.000 1.430 46 M HN 0.512 nan 8.290 nan 0.000 0.462 47 E N 1.338 121.578 120.200 0.067 0.000 2.072 47 E HA -0.059 4.290 4.350 -0.002 0.000 0.190 47 E C 0.213 176.835 176.600 0.036 0.000 0.982 47 E CA 0.939 57.368 56.400 0.049 0.000 0.803 47 E CB 0.044 29.776 29.700 0.053 0.000 0.755 47 E HN 0.726 nan 8.360 nan 0.000 0.453 48 N N -0.278 118.441 118.700 0.033 0.000 2.530 48 N HA 0.175 4.914 4.740 -0.002 0.000 0.283 48 N C -0.248 175.272 175.510 0.016 0.000 1.238 48 N CA -0.506 52.555 53.050 0.018 0.000 0.971 48 N CB 0.938 39.428 38.487 0.005 0.000 1.195 48 N HN -0.131 nan 8.380 nan 0.000 0.583 49 S N -1.184 114.520 115.700 0.007 0.000 2.704 49 S HA 0.610 5.079 4.470 -0.002 0.000 0.305 49 S C -0.329 174.270 174.600 -0.001 0.000 1.107 49 S CA -0.976 57.225 58.200 0.002 0.000 0.993 49 S CB 0.727 63.926 63.200 -0.002 0.000 1.110 49 S HN 0.450 nan 8.310 nan 0.000 0.534 50 I N 2.068 122.632 120.570 -0.010 0.000 2.306 50 I HA 0.381 4.550 4.170 -0.002 0.000 0.288 50 I C -2.601 173.497 176.117 -0.033 0.000 1.036 50 I CA -2.585 58.711 61.300 -0.007 0.000 1.221 50 I CB 0.325 38.334 38.000 0.015 0.000 1.385 50 I HN 0.413 nan 8.210 nan 0.000 0.472 51 P HA 0.094 nan 4.420 nan 0.000 0.263 51 P C 0.162 177.447 177.300 -0.026 0.000 1.195 51 P CA 0.546 63.643 63.100 -0.006 0.000 0.762 51 P CB 0.421 32.131 31.700 0.016 0.000 0.799 52 E N 0.694 120.880 120.200 -0.024 0.000 4.028 52 E HA -0.281 4.068 4.350 -0.002 0.000 0.343 52 E C 1.148 177.650 176.600 -0.165 0.000 0.700 52 E CA 1.398 57.773 56.400 -0.042 0.000 1.288 52 E CB -1.773 27.949 29.700 0.036 0.000 1.677 52 E HN 0.551 nan 8.360 nan 0.000 0.424 53 K N 0.431 120.710 120.400 -0.202 0.000 2.074 53 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 53 K C 2.065 178.492 176.600 -0.289 0.000 1.048 53 K CA 1.988 58.056 56.287 -0.365 0.000 0.926 53 K CB -0.525 31.702 32.500 -0.456 0.000 0.713 53 K HN 0.309 nan 8.250 nan 0.000 0.444 54 G N 0.890 109.593 108.800 -0.162 0.000 2.421 54 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.217 54 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.217 54 G C 1.477 176.354 174.900 -0.039 0.000 1.143 54 G CA 0.641 45.690 45.100 -0.085 0.000 0.784 54 G HN 0.264 nan 8.290 nan 0.000 0.541 55 I N 0.292 120.842 120.570 -0.034 0.000 2.163 55 I HA -0.118 4.051 4.170 -0.002 0.000 0.240 55 I C 2.690 178.770 176.117 -0.061 0.000 1.081 55 I CA 0.665 61.972 61.300 0.012 0.000 1.353 55 I CB -0.263 37.794 38.000 0.095 0.000 1.054 55 I HN 0.109 nan 8.210 nan 0.000 0.407 56 L N -0.120 120.968 121.223 -0.224 0.000 2.013 56 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 56 L C 2.470 179.299 176.870 -0.067 0.000 1.073 56 L CA 1.260 55.910 54.840 -0.316 0.000 0.753 56 L CB -0.578 41.231 42.059 -0.416 0.000 0.890 56 L HN 0.235 nan 8.230 nan 0.000 0.432 57 L N -0.966 120.222 121.223 -0.059 0.000 2.141 57 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 57 L C 2.534 179.472 176.870 0.113 0.000 1.094 57 L CA 1.745 56.604 54.840 0.032 0.000 0.763 57 L CB -1.137 40.899 42.059 -0.039 0.000 0.908 57 L HN 0.195 nan 8.230 nan 0.000 0.437 58 T N -1.077 113.537 114.554 0.100 0.000 2.812 58 T HA -0.139 4.210 4.350 -0.002 0.000 0.264 58 T C 1.946 176.768 174.700 0.203 0.000 1.042 58 T CA 1.048 63.243 62.100 0.159 0.000 1.140 58 T CB 0.024 68.971 68.868 0.132 0.000 0.870 58 T HN 0.256 nan 8.240 nan 0.000 0.445 59 K N 0.485 120.998 120.400 0.188 0.000 2.097 59 K HA -0.002 4.317 4.320 -0.002 0.000 0.206 59 K C 2.151 178.958 176.600 0.345 0.000 1.049 59 K CA 0.776 57.228 56.287 0.275 0.000 0.933 59 K CB -0.305 32.356 32.500 0.269 0.000 0.717 59 K HN 0.115 nan 8.250 nan 0.000 0.442 60 L N 1.185 122.601 121.223 0.322 0.000 2.017 60 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 60 L C 2.018 179.069 176.870 0.302 0.000 1.073 60 L CA 1.769 56.768 54.840 0.264 0.000 0.745 60 L CB -0.583 41.644 42.059 0.281 0.000 0.894 60 L HN -0.005 nan 8.230 nan 0.000 0.432 61 S N -0.480 115.410 115.700 0.317 0.000 2.370 61 S HA -0.221 4.248 4.470 -0.002 0.000 0.226 61 S C 1.776 176.546 174.600 0.282 0.000 1.033 61 S CA 1.581 59.945 58.200 0.273 0.000 1.011 61 S CB -0.328 63.023 63.200 0.252 0.000 0.852 61 S HN 0.547 nan 8.310 nan 0.000 0.457 62 E N 0.189 120.606 120.200 0.361 0.000 2.077 62 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 62 E C 1.769 178.550 176.600 0.302 0.000 0.989 62 E CA 1.088 57.721 56.400 0.388 0.000 0.800 62 E CB -0.254 29.621 29.700 0.292 0.000 0.746 62 E HN 0.570 nan 8.360 nan 0.000 0.452 63 F N 0.150 120.153 119.950 0.089 0.000 2.065 63 F HA -0.254 4.272 4.527 -0.002 0.000 0.298 63 F C 1.673 177.458 175.800 -0.025 0.000 1.112 63 F CA 1.765 59.729 58.000 -0.061 0.000 1.212 63 F CB -0.382 38.441 39.000 -0.295 0.000 0.975 63 F HN 0.046 nan 8.300 nan 0.000 0.476 64 W N -0.828 120.504 121.300 0.053 0.000 2.388 64 W HA -0.154 4.505 4.660 -0.002 0.000 0.294 64 W C 2.254 178.744 176.519 -0.049 0.000 1.212 64 W CA 0.490 57.783 57.345 -0.087 0.000 1.271 64 W CB -0.743 28.698 29.460 -0.032 0.000 1.126 64 W HN -0.009 nan 8.180 nan 0.000 0.535 65 F N 1.087 121.201 119.950 0.274 0.000 2.126 65 F HA -0.213 4.312 4.527 -0.002 0.000 0.299 65 F C 2.602 178.443 175.800 0.068 0.000 1.096 65 F CA 2.230 60.332 58.000 0.169 0.000 1.255 65 F CB -1.472 37.623 39.000 0.158 0.000 0.997 65 F HN -0.085 nan 8.300 nan 0.000 0.479 66 K N -0.070 120.447 120.400 0.194 0.000 2.026 66 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 66 K C 1.996 178.566 176.600 -0.050 0.000 1.048 66 K CA 1.593 57.902 56.287 0.036 0.000 0.929 66 K CB -1.988 30.503 32.500 -0.016 0.000 0.713 66 K HN 0.300 nan 8.250 nan 0.000 0.439 67 F N 0.825 120.563 119.950 -0.354 0.000 2.192 67 F HA -0.012 4.514 4.527 -0.002 0.000 0.301 67 F C 1.628 177.347 175.800 -0.135 0.000 1.079 67 F CA 1.441 59.216 58.000 -0.375 0.000 1.303 67 F CB 0.093 38.728 39.000 -0.607 0.000 1.024 67 F HN 0.082 nan 8.300 nan 0.000 0.494 68 L N -0.289 120.952 121.223 0.029 0.000 2.700 68 L HA 0.091 4.430 4.340 -0.002 0.000 0.234 68 L C 2.048 178.910 176.870 -0.013 0.000 1.156 68 L CA 0.485 55.318 54.840 -0.012 0.000 0.946 68 L CB -0.442 41.693 42.059 0.127 0.000 1.216 68 L HN 0.107 nan 8.230 nan 0.000 0.493 69 S N -1.187 114.502 115.700 -0.019 0.000 2.419 69 S HA -0.168 4.300 4.470 -0.002 0.000 0.233 69 S C 1.375 175.949 174.600 -0.043 0.000 1.016 69 S CA 1.305 59.503 58.200 -0.005 0.000 0.974 69 S CB -0.496 62.702 63.200 -0.004 0.000 0.786 69 S HN 0.567 nan 8.310 nan 0.000 0.492 70 N N 1.150 119.800 118.700 -0.084 0.000 2.463 70 N HA 0.071 4.810 4.740 -0.002 0.000 0.181 70 N C 0.681 176.140 175.510 -0.085 0.000 1.078 70 N CA 0.763 53.762 53.050 -0.085 0.000 0.902 70 N CB 0.124 38.548 38.487 -0.104 0.000 0.970 70 N HN 0.438 nan 8.380 nan 0.000 0.451 71 D N -0.145 120.203 120.400 -0.087 0.000 2.388 71 D HA 0.096 4.735 4.640 -0.002 0.000 0.208 71 D C -0.067 176.182 176.300 -0.085 0.000 1.035 71 D CA 0.498 54.445 54.000 -0.089 0.000 0.875 71 D CB 1.238 41.981 40.800 -0.094 0.000 0.984 71 D HN -0.062 nan 8.370 nan 0.000 0.508 72 V N 0.459 120.338 119.914 -0.058 0.000 3.023 72 V HA 0.228 4.347 4.120 -0.002 0.000 0.294 72 V C -1.357 174.723 176.094 -0.023 0.000 1.324 72 V CA -0.859 61.404 62.300 -0.061 0.000 0.979 72 V CB 2.679 34.462 31.823 -0.066 0.000 1.093 72 V HN -0.177 nan 8.190 nan 0.000 0.434 73 R N 4.185 124.658 120.500 -0.045 0.000 2.594 73 R HA 0.398 4.737 4.340 -0.002 0.000 0.272 73 R C 0.100 176.400 176.300 0.001 0.000 1.074 73 R CA 0.123 56.204 56.100 -0.030 0.000 1.105 73 R CB 0.540 30.802 30.300 -0.063 0.000 1.008 73 R HN 0.911 nan 8.270 nan 0.000 0.472 74 N N 0.851 119.554 118.700 0.004 0.000 2.545 74 N HA 0.086 4.825 4.740 -0.002 0.000 0.289 74 N C 0.106 175.636 175.510 0.034 0.000 1.279 74 N CA -0.732 52.310 53.050 -0.013 0.000 0.824 74 N CB 0.958 39.359 38.487 -0.144 0.000 1.395 74 N HN 0.640 nan 8.380 nan 0.000 0.526 75 H N -0.367 118.618 119.070 -0.142 0.000 2.547 75 H HA 0.306 4.861 4.556 -0.002 0.000 0.266 75 H C 0.323 175.555 175.328 -0.159 0.000 0.988 75 H CA -0.495 55.543 56.048 -0.016 0.000 1.147 75 H CB -0.585 29.214 29.762 0.061 0.000 1.365 75 H HN 0.334 nan 8.280 nan 0.000 0.589 76 L N 1.665 122.748 121.223 -0.234 0.000 2.490 76 L HA 0.041 4.380 4.340 -0.002 0.000 0.274 76 L C 0.230 176.916 176.870 -0.306 0.000 1.201 76 L CA -0.377 54.230 54.840 -0.388 0.000 0.869 76 L CB 0.846 42.688 42.059 -0.362 0.000 1.123 76 L HN -0.047 nan 8.230 nan 0.000 0.484 77 V N 2.668 122.283 119.914 -0.497 0.000 2.585 77 V HA -0.066 4.053 4.120 -0.002 0.000 0.296 77 V C 0.442 176.360 176.094 -0.294 0.000 1.035 77 V CA -0.125 61.864 62.300 -0.518 0.000 1.084 77 V CB 0.677 32.104 31.823 -0.660 0.000 0.953 77 V HN 0.632 nan 8.190 nan 0.000 0.483 78 D N 4.984 125.297 120.400 -0.144 0.000 2.348 78 D HA 0.162 4.801 4.640 -0.002 0.000 0.259 78 D C 0.069 176.288 176.300 -0.135 0.000 1.296 78 D CA 0.048 53.991 54.000 -0.094 0.000 0.931 78 D CB 0.590 41.385 40.800 -0.008 0.000 1.067 78 D HN 0.259 nan 8.370 nan 0.000 0.503 79 I N 2.097 122.564 120.570 -0.171 0.000 2.441 79 I HA 0.106 4.275 4.170 -0.002 0.000 0.287 79 I C 1.104 177.245 176.117 0.040 0.000 1.049 79 I CA -0.604 60.602 61.300 -0.156 0.000 1.381 79 I CB 0.719 38.620 38.000 -0.165 0.000 1.409 79 I HN 0.205 nan 8.210 nan 0.000 0.523 80 A N 9.296 132.224 122.820 0.180 0.000 2.462 80 A HA 0.353 4.672 4.320 -0.002 0.000 0.243 80 A C -2.125 175.518 177.584 0.097 0.000 1.076 80 A CA -0.925 51.192 52.037 0.133 0.000 0.773 80 A CB -0.669 18.419 19.000 0.147 0.000 1.010 80 A HN 0.494 nan 8.150 nan 0.000 0.493 81 P HA 0.152 nan 4.420 nan 0.000 0.261 81 P C 1.051 178.383 177.300 0.054 0.000 1.173 81 P CA 2.035 65.166 63.100 0.051 0.000 0.760 81 P CB 0.345 32.067 31.700 0.037 0.000 0.783 82 G N 1.672 110.504 108.800 0.054 0.000 2.162 82 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 82 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 82 G C 0.151 175.091 174.900 0.066 0.000 0.976 82 G CA 0.139 45.270 45.100 0.052 0.000 0.655 82 G HN 0.554 nan 8.290 nan 0.000 0.533 83 K N 0.010 120.467 120.400 0.095 0.000 2.258 83 K HA 0.737 5.056 4.320 -0.002 0.000 0.236 83 K C 0.441 177.139 176.600 0.163 0.000 1.008 83 K CA -0.062 56.304 56.287 0.132 0.000 0.869 83 K CB 1.637 34.243 32.500 0.177 0.000 1.171 83 K HN 0.320 nan 8.250 nan 0.000 0.447 84 T N -3.084 111.593 114.554 0.204 0.000 2.888 84 T HA 0.313 4.662 4.350 -0.002 0.000 0.288 84 T C 1.447 176.272 174.700 0.209 0.000 1.063 84 T CA -0.927 61.290 62.100 0.194 0.000 1.010 84 T CB 0.477 69.499 68.868 0.258 0.000 1.214 84 T HN 0.645 nan 8.240 nan 0.000 0.533 85 I N -1.661 118.918 120.570 0.015 0.000 2.454 85 I HA 0.029 4.198 4.170 -0.002 0.000 0.254 85 I C 1.892 177.958 176.117 -0.085 0.000 1.156 85 I CA 1.225 62.450 61.300 -0.125 0.000 1.433 85 I CB -0.857 36.930 38.000 -0.355 0.000 1.082 85 I HN 0.491 nan 8.210 nan 0.000 0.432 86 F N 2.113 122.127 119.950 0.107 0.000 2.333 86 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 86 F C 2.057 177.895 175.800 0.063 0.000 1.083 86 F CA 1.264 59.307 58.000 0.071 0.000 1.395 86 F CB -0.528 38.499 39.000 0.045 0.000 1.056 86 F HN 0.159 nan 8.300 nan 0.000 0.529 87 D N -1.349 119.181 120.400 0.216 0.000 2.363 87 D HA -0.117 4.522 4.640 -0.002 0.000 0.220 87 D C 0.881 177.080 176.300 -0.169 0.000 0.994 87 D CA 1.009 55.015 54.000 0.010 0.000 0.890 87 D CB -0.093 40.658 40.800 -0.082 0.000 0.906 87 D HN 0.379 nan 8.370 nan 0.000 0.530 88 Y N -0.004 120.285 120.300 -0.018 0.000 2.481 88 Y HA 0.308 4.857 4.550 -0.002 0.000 0.247 88 Y C 0.767 176.637 175.900 -0.051 0.000 1.151 88 Y CA -0.091 57.983 58.100 -0.044 0.000 1.238 88 Y CB 0.668 39.082 38.460 -0.078 0.000 1.179 88 Y HN -0.220 nan 8.280 nan 0.000 0.524 89 L N 0.194 121.467 121.223 0.084 0.000 2.303 89 L HA 0.531 4.870 4.340 -0.002 0.000 0.266 89 L C -2.336 174.552 176.870 0.030 0.000 1.011 89 L CA -2.421 52.440 54.840 0.035 0.000 0.818 89 L CB 1.407 43.470 42.059 0.007 0.000 1.326 89 L HN -0.210 nan 8.230 nan 0.000 0.435 90 P HA -0.026 nan 4.420 nan 0.000 0.262 90 P C 0.194 177.504 177.300 0.017 0.000 1.182 90 P CA 0.141 63.236 63.100 -0.008 0.000 0.761 90 P CB 0.764 32.438 31.700 -0.045 0.000 0.795 91 A N 4.477 127.306 122.820 0.014 0.000 1.958 91 A HA -0.284 4.035 4.320 -0.002 0.000 0.221 91 A C 2.069 179.672 177.584 0.031 0.000 1.178 91 A CA 1.969 54.023 52.037 0.027 0.000 0.642 91 A CB -0.976 18.030 19.000 0.010 0.000 0.816 91 A HN 0.561 nan 8.150 nan 0.000 0.453 92 K N -0.412 119.992 120.400 0.007 0.000 2.211 92 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 92 K C 1.569 178.192 176.600 0.039 0.000 1.047 92 K CA 1.052 57.346 56.287 0.011 0.000 0.935 92 K CB -0.339 32.133 32.500 -0.046 0.000 0.728 92 K HN 0.549 nan 8.250 nan 0.000 0.452 93 L N 0.235 121.468 121.223 0.016 0.000 2.456 93 L HA -0.114 4.225 4.340 -0.002 0.000 0.224 93 L C 1.767 178.757 176.870 0.200 0.000 1.148 93 L CA 0.638 55.547 54.840 0.115 0.000 0.825 93 L CB -0.120 42.014 42.059 0.125 0.000 0.937 93 L HN 0.107 nan 8.230 nan 0.000 0.450 94 S N -1.049 114.703 115.700 0.086 0.000 2.527 94 S HA -0.011 4.458 4.470 -0.002 0.000 0.222 94 S C 0.563 175.113 174.600 -0.083 0.000 0.985 94 S CA 0.148 58.279 58.200 -0.115 0.000 0.921 94 S CB -0.184 62.955 63.200 -0.101 0.000 0.772 94 S HN 0.444 nan 8.310 nan 0.000 0.529 95 E N 1.894 122.121 120.200 0.046 0.000 2.414 95 E HA 0.024 4.373 4.350 -0.002 0.000 0.263 95 E C -1.798 174.791 176.600 -0.017 0.000 1.000 95 E CA -1.565 54.854 56.400 0.031 0.000 0.914 95 E CB 0.260 30.019 29.700 0.100 0.000 0.948 95 E HN 0.012 nan 8.360 nan 0.000 0.444 96 P HA -0.292 nan 4.420 nan 0.000 0.217 96 P C 1.104 178.337 177.300 -0.111 0.000 1.151 96 P CA 1.781 64.829 63.100 -0.086 0.000 0.849 96 P CB 0.076 31.729 31.700 -0.078 0.000 0.787 97 K N -1.933 118.350 120.400 -0.195 0.000 2.209 97 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 97 K C 1.373 177.728 176.600 -0.407 0.000 1.048 97 K CA 1.560 57.646 56.287 -0.335 0.000 0.940 97 K CB -0.781 31.438 32.500 -0.470 0.000 0.729 97 K HN 0.158 nan 8.250 nan 0.000 0.451 98 Y N 1.030 121.330 120.300 -0.001 0.000 2.396 98 Y HA 0.197 4.746 4.550 -0.002 0.000 0.292 98 Y C 2.298 178.231 175.900 0.054 0.000 1.128 98 Y CA 0.094 58.207 58.100 0.021 0.000 1.194 98 Y CB -0.055 38.418 38.460 0.022 0.000 1.124 98 Y HN -0.084 nan 8.280 nan 0.000 0.543 99 K N 0.449 120.934 120.400 0.142 0.000 2.063 99 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 99 K C 1.929 178.586 176.600 0.094 0.000 1.048 99 K CA 2.110 58.421 56.287 0.039 0.000 0.928 99 K CB -0.271 32.083 32.500 -0.244 0.000 0.713 99 K HN 0.473 nan 8.250 nan 0.000 0.442 100 T N -1.471 113.105 114.554 0.038 0.000 3.007 100 T HA -0.097 4.252 4.350 -0.002 0.000 0.270 100 T C 1.635 176.382 174.700 0.079 0.000 1.107 100 T CA 0.908 63.034 62.100 0.044 0.000 1.118 100 T CB -0.048 68.822 68.868 0.004 0.000 0.889 100 T HN 0.333 nan 8.240 nan 0.000 0.506 101 Q N 0.030 119.891 119.800 0.101 0.000 2.389 101 Q HA 0.294 4.633 4.340 -0.002 0.000 0.204 101 Q C 1.917 177.996 176.000 0.133 0.000 0.944 101 Q CA 0.645 56.513 55.803 0.109 0.000 0.908 101 Q CB 0.011 28.820 28.738 0.118 0.000 1.002 101 Q HN 0.531 nan 8.270 nan 0.000 0.493 102 L N -0.687 120.648 121.223 0.186 0.000 2.609 102 L HA 0.192 4.531 4.340 -0.002 0.000 0.230 102 L C 0.710 177.709 176.870 0.215 0.000 1.064 102 L CA -0.137 54.815 54.840 0.186 0.000 0.873 102 L CB 0.445 42.628 42.059 0.207 0.000 1.139 102 L HN 0.081 nan 8.230 nan 0.000 0.490 103 E N 1.416 121.806 120.200 0.316 0.000 2.415 103 E HA -0.113 4.236 4.350 -0.002 0.000 0.263 103 E C -0.205 176.504 176.600 0.181 0.000 0.995 103 E CA 0.300 56.889 56.400 0.315 0.000 0.915 103 E CB 0.296 30.149 29.700 0.254 0.000 0.951 103 E HN 0.161 nan 8.360 nan 0.000 0.449 104 D N 1.980 122.474 120.400 0.158 0.000 2.911 104 D HA -0.231 4.408 4.640 -0.002 0.000 0.199 104 D C 0.577 176.944 176.300 0.112 0.000 1.041 104 D CA 1.660 55.737 54.000 0.128 0.000 1.013 104 D CB -0.667 40.211 40.800 0.130 0.000 1.093 104 D HN 0.768 nan 8.370 nan 0.000 0.431 105 R N -0.648 119.913 120.500 0.102 0.000 2.572 105 R HA 0.421 4.760 4.340 -0.002 0.000 0.370 105 R C -0.174 176.182 176.300 0.094 0.000 1.005 105 R CA -0.337 55.818 56.100 0.093 0.000 1.146 105 R CB 0.771 31.121 30.300 0.083 0.000 1.390 105 R HN -0.075 nan 8.270 nan 0.000 0.553 106 S N 1.343 117.084 115.700 0.068 0.000 2.482 106 S HA 0.552 5.021 4.470 -0.002 0.000 0.303 106 S C -0.765 173.843 174.600 0.013 0.000 1.091 106 S CA -0.693 57.534 58.200 0.045 0.000 1.057 106 S CB 1.835 65.016 63.200 -0.033 0.000 1.031 106 S HN 0.161 nan 8.310 nan 0.000 0.485 107 L N 2.922 124.163 121.223 0.029 0.000 2.356 107 L HA 0.549 4.888 4.340 -0.002 0.000 0.277 107 L C -0.989 175.754 176.870 -0.212 0.000 0.996 107 L CA -0.887 53.904 54.840 -0.081 0.000 0.822 107 L CB 1.479 43.509 42.059 -0.048 0.000 1.256 107 L HN 0.424 nan 8.230 nan 0.000 0.413 108 L N 5.441 126.488 121.223 -0.293 0.000 2.265 108 L HA 0.615 4.954 4.340 -0.002 0.000 0.288 108 L C -0.296 176.261 176.870 -0.522 0.000 1.058 108 L CA -0.099 54.522 54.840 -0.365 0.000 0.809 108 L CB 1.344 43.184 42.059 -0.366 0.000 1.179 108 L HN 0.419 nan 8.230 nan 0.000 0.429 109 V N 0.964 120.521 119.914 -0.595 0.000 3.007 109 V HA 0.568 4.687 4.120 -0.002 0.000 0.311 109 V C -0.552 175.214 176.094 -0.547 0.000 1.120 109 V CA -0.897 60.958 62.300 -0.743 0.000 0.980 109 V CB 1.629 32.702 31.823 -1.250 0.000 1.033 109 V HN 0.756 nan 8.190 nan 0.000 0.429 110 H N 1.445 120.333 119.070 -0.304 0.000 2.646 110 H HA 0.400 4.955 4.556 -0.002 0.000 0.325 110 H C 0.177 175.330 175.328 -0.292 0.000 1.075 110 H CA 0.046 55.931 56.048 -0.271 0.000 1.421 110 H CB 1.025 30.630 29.762 -0.261 0.000 1.461 110 H HN 0.729 nan 8.280 nan 0.000 0.525 111 K N 3.282 123.597 120.400 -0.141 0.000 2.368 111 K HA 0.075 4.394 4.320 -0.002 0.000 0.282 111 K C -0.711 175.728 176.600 -0.269 0.000 1.035 111 K CA -0.102 56.129 56.287 -0.094 0.000 0.973 111 K CB 0.285 32.766 32.500 -0.031 0.000 0.957 111 K HN 0.668 nan 8.250 nan 0.000 0.474 112 H N 2.016 121.154 119.070 0.113 0.000 2.865 112 H HA 0.162 4.716 4.556 -0.002 0.000 0.372 112 H C -0.691 174.687 175.328 0.083 0.000 1.173 112 H CA -0.827 55.273 56.048 0.087 0.000 1.147 112 H CB 1.666 31.482 29.762 0.090 0.000 1.805 112 H HN 0.438 nan 8.280 nan 0.000 0.553 113 K N 2.546 123.078 120.400 0.219 0.000 2.416 113 K HA 0.144 4.463 4.320 -0.002 0.000 0.283 113 K C -0.428 176.257 176.600 0.143 0.000 1.037 113 K CA -0.202 56.171 56.287 0.143 0.000 0.995 113 K CB 0.121 32.684 32.500 0.105 0.000 0.938 113 K HN 0.421 nan 8.250 nan 0.000 0.475 114 L N 5.677 126.977 121.223 0.128 0.000 2.350 114 L HA 0.336 4.675 4.340 -0.002 0.000 0.275 114 L C 0.599 177.534 176.870 0.109 0.000 1.099 114 L CA -0.759 54.157 54.840 0.126 0.000 0.808 114 L CB 0.867 42.998 42.059 0.120 0.000 1.149 114 L HN 0.500 nan 8.230 nan 0.000 0.442 115 I N 4.619 125.264 120.570 0.125 0.000 2.471 115 I HA 0.107 4.276 4.170 -0.002 0.000 0.286 115 I C -1.570 174.616 176.117 0.116 0.000 1.079 115 I CA -1.388 59.985 61.300 0.121 0.000 1.398 115 I CB 0.902 38.995 38.000 0.155 0.000 1.403 115 I HN 0.399 nan 8.210 nan 0.000 0.530 116 P HA 0.253 nan 4.420 nan 0.000 0.226 116 P C -0.842 176.509 177.300 0.085 0.000 1.783 116 P CA 0.301 63.450 63.100 0.082 0.000 0.980 116 P CB -0.111 31.628 31.700 0.066 0.000 1.967 117 L N 0.404 121.688 121.223 0.103 0.000 2.434 117 L HA 0.417 4.756 4.340 -0.002 0.000 0.260 117 L C 0.145 177.068 176.870 0.090 0.000 0.983 117 L CA -0.953 53.951 54.840 0.107 0.000 0.820 117 L CB 2.766 44.931 42.059 0.175 0.000 1.361 117 L HN -0.127 nan 8.230 nan 0.000 0.410 118 E N 2.272 122.509 120.200 0.061 0.000 2.130 118 E HA 0.220 4.569 4.350 -0.002 0.000 0.284 118 E C -0.773 175.867 176.600 0.066 0.000 1.018 118 E CA -0.359 56.062 56.400 0.035 0.000 0.817 118 E CB 2.025 31.728 29.700 0.004 0.000 1.078 118 E HN 0.172 nan 8.360 nan 0.000 0.396 119 V N 6.129 126.095 119.914 0.086 0.000 2.267 119 V HA 0.209 4.328 4.120 -0.002 0.000 0.254 119 V C 0.446 176.616 176.094 0.127 0.000 1.144 119 V CA -0.219 62.222 62.300 0.236 0.000 0.992 119 V CB -0.517 31.451 31.823 0.242 0.000 1.199 119 V HN 0.492 nan 8.190 nan 0.000 0.493 120 I N 4.469 125.070 120.570 0.051 0.000 2.353 120 I HA 0.441 4.610 4.170 -0.002 0.000 0.293 120 I C -0.253 175.818 176.117 -0.076 0.000 0.992 120 I CA -0.383 60.863 61.300 -0.090 0.000 1.268 120 I CB 1.846 39.765 38.000 -0.136 0.000 1.387 120 I HN 0.221 nan 8.210 nan 0.000 0.478 121 V N 6.767 126.561 119.914 -0.199 0.000 2.604 121 V HA 0.528 4.647 4.120 -0.002 0.000 0.305 121 V C -0.213 175.560 176.094 -0.535 0.000 1.043 121 V CA -0.808 61.318 62.300 -0.290 0.000 0.888 121 V CB 1.899 33.560 31.823 -0.270 0.000 0.995 121 V HN 0.645 nan 8.190 nan 0.000 0.429 122 R N 2.477 122.714 120.500 -0.438 0.000 2.439 122 R HA 0.531 4.870 4.340 -0.002 0.000 0.310 122 R C 0.917 177.136 176.300 -0.134 0.000 0.955 122 R CA -0.392 55.550 56.100 -0.265 0.000 0.853 122 R CB 1.942 32.222 30.300 -0.034 0.000 1.171 122 R HN 0.905 nan 8.270 nan 0.000 0.449 123 G N 1.750 110.567 108.800 0.028 0.000 2.744 123 G HA2 0.016 3.975 3.960 -0.002 0.000 0.211 123 G HA3 0.016 3.975 3.960 -0.002 0.000 0.211 123 G C -0.322 174.647 174.900 0.115 0.000 1.146 123 G CA 0.568 45.828 45.100 0.266 0.000 0.787 123 G HN 0.386 nan 8.290 nan 0.000 0.534 124 Y N -1.200 119.216 120.300 0.194 0.000 2.524 124 Y HA 0.504 5.053 4.550 -0.002 0.000 0.347 124 Y C -0.454 175.398 175.900 -0.080 0.000 1.005 124 Y CA -1.606 56.499 58.100 0.009 0.000 1.025 124 Y CB 1.937 40.469 38.460 0.120 0.000 1.275 124 Y HN -0.093 nan 8.280 nan 0.000 0.460 125 I N 2.437 122.846 120.570 -0.269 0.000 2.352 125 I HA 0.498 4.667 4.170 -0.002 0.000 0.290 125 I C -0.301 175.893 176.117 0.127 0.000 1.036 125 I CA 0.704 61.889 61.300 -0.191 0.000 1.336 125 I CB 0.313 38.009 38.000 -0.507 0.000 1.407 125 I HN 0.771 nan 8.210 nan 0.000 0.497 126 T N 3.619 118.340 114.554 0.278 0.000 2.700 126 T HA 0.571 4.920 4.350 -0.002 0.000 0.307 126 T C 0.082 174.974 174.700 0.320 0.000 1.580 126 T CA 0.410 62.686 62.100 0.294 0.000 0.992 126 T CB 0.689 69.820 68.868 0.438 0.000 1.577 126 T HN 1.124 nan 8.240 nan 0.000 0.496 127 G N 1.911 110.886 108.800 0.292 0.000 2.596 127 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.295 127 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.295 127 G C 1.375 176.429 174.900 0.257 0.000 1.240 127 G CA 1.644 46.888 45.100 0.240 0.000 0.985 127 G HN 2.020 nan 8.290 nan 0.000 0.555 128 S N 0.220 116.036 115.700 0.193 0.000 2.402 128 S HA 0.197 4.666 4.470 -0.002 0.000 0.229 128 S C 2.679 177.406 174.600 0.210 0.000 1.021 128 S CA 2.167 60.468 58.200 0.169 0.000 0.974 128 S CB -0.594 62.678 63.200 0.120 0.000 0.800 128 S HN 2.045 nan 8.310 nan 0.000 0.484 129 A N 1.690 124.666 122.820 0.260 0.000 1.902 129 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 129 A C 1.944 179.757 177.584 0.382 0.000 1.181 129 A CA 1.209 53.437 52.037 0.318 0.000 0.623 129 A CB -1.413 17.803 19.000 0.360 0.000 0.818 129 A HN 0.844 nan 8.150 nan 0.000 0.443 130 W N 0.683 122.095 121.300 0.188 0.000 2.381 130 W HA -0.185 4.474 4.660 -0.002 0.000 0.301 130 W C 1.731 178.368 176.519 0.197 0.000 1.205 130 W CA 1.927 59.384 57.345 0.187 0.000 1.285 130 W CB -0.081 29.462 29.460 0.138 0.000 1.133 130 W HN 0.207 nan 8.180 nan 0.000 0.521 131 K N 0.791 121.266 120.400 0.124 0.000 2.002 131 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 131 K C 1.931 178.494 176.600 -0.062 0.000 1.048 131 K CA 2.016 58.285 56.287 -0.030 0.000 0.930 131 K CB -1.116 31.422 32.500 0.064 0.000 0.714 131 K HN 0.213 nan 8.250 nan 0.000 0.438 132 E N -0.911 119.310 120.200 0.035 0.000 2.085 132 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 132 E C 1.972 178.583 176.600 0.019 0.000 0.994 132 E CA 1.235 57.654 56.400 0.031 0.000 0.801 132 E CB -0.194 29.558 29.700 0.086 0.000 0.743 132 E HN 0.363 nan 8.360 nan 0.000 0.453 133 Y N 0.645 120.904 120.300 -0.069 0.000 2.145 133 Y HA -0.207 4.341 4.550 -0.002 0.000 0.286 133 Y C 2.075 177.834 175.900 -0.236 0.000 1.145 133 Y CA 1.413 59.458 58.100 -0.092 0.000 1.148 133 Y CB -0.401 38.052 38.460 -0.012 0.000 0.981 133 Y HN -0.123 nan 8.280 nan 0.000 0.507 134 V N 1.142 120.762 119.914 -0.490 0.000 2.332 134 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 134 V C 2.333 178.185 176.094 -0.404 0.000 1.055 134 V CA 2.371 64.305 62.300 -0.610 0.000 1.038 134 V CB -0.582 30.828 31.823 -0.690 0.000 0.651 134 V HN 0.376 nan 8.190 nan 0.000 0.450 135 K N 0.194 120.427 120.400 -0.278 0.000 1.984 135 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 135 K C 2.135 178.628 176.600 -0.178 0.000 1.046 135 K CA 2.084 58.260 56.287 -0.185 0.000 0.934 135 K CB -0.457 31.970 32.500 -0.122 0.000 0.717 135 K HN 0.664 nan 8.250 nan 0.000 0.438 136 T N -3.853 110.602 114.554 -0.165 0.000 2.985 136 T HA 0.218 4.567 4.350 -0.002 0.000 0.254 136 T C 1.272 175.889 174.700 -0.138 0.000 1.021 136 T CA 0.537 62.566 62.100 -0.118 0.000 0.957 136 T CB 0.849 69.681 68.868 -0.061 0.000 1.047 136 T HN 0.385 nan 8.240 nan 0.000 0.511 137 G N 1.700 110.350 108.800 -0.251 0.000 2.148 137 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.254 137 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.254 137 G C 0.222 175.168 174.900 0.078 0.000 0.981 137 G CA 0.689 45.634 45.100 -0.259 0.000 0.670 137 G HN 1.299 nan 8.290 nan 0.000 0.528 138 T N -3.165 111.453 114.554 0.106 0.000 2.916 138 T HA 0.763 5.112 4.350 -0.002 0.000 0.292 138 T C -0.721 174.101 174.700 0.203 0.000 1.064 138 T CA -0.501 61.694 62.100 0.157 0.000 1.011 138 T CB 3.107 72.021 68.868 0.076 0.000 1.152 138 T HN 0.903 nan 8.240 nan 0.000 0.510 139 V N 2.547 122.568 119.914 0.178 0.000 2.482 139 V HA 0.425 4.544 4.120 -0.002 0.000 0.295 139 V C 0.123 176.335 176.094 0.198 0.000 1.026 139 V CA -0.710 61.707 62.300 0.195 0.000 0.856 139 V CB 0.442 32.362 31.823 0.161 0.000 1.001 139 V HN 1.169 nan 8.190 nan 0.000 0.424 140 H N 3.603 122.660 119.070 -0.021 0.000 2.626 140 H HA -0.248 4.307 4.556 -0.001 0.000 0.317 140 H C 1.548 176.848 175.328 -0.046 0.000 1.140 140 H CA 0.701 56.714 56.048 -0.057 0.000 1.134 140 H CB -0.645 29.049 29.762 -0.113 0.000 1.486 140 H HN 1.368 nan 8.280 nan 0.000 0.417 141 G N -0.168 108.665 108.800 0.056 0.000 2.196 141 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.268 141 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.268 141 G C 0.425 175.348 174.900 0.039 0.000 0.975 141 G CA 0.570 45.689 45.100 0.031 0.000 0.648 141 G HN 0.444 nan 8.290 nan 0.000 0.538 142 L N 0.731 121.984 121.223 0.049 0.000 2.319 142 L HA 0.342 4.681 4.340 -0.002 0.000 0.280 142 L C 1.051 177.960 176.870 0.064 0.000 1.099 142 L CA -0.532 54.328 54.840 0.034 0.000 0.828 142 L CB 1.106 43.163 42.059 -0.004 0.000 1.150 142 L HN 0.053 nan 8.230 nan 0.000 0.442 143 K N 3.242 123.678 120.400 0.061 0.000 2.447 143 K HA 0.061 4.380 4.320 -0.002 0.000 0.281 143 K C -0.413 176.258 176.600 0.119 0.000 1.031 143 K CA -0.303 56.036 56.287 0.086 0.000 1.019 143 K CB 0.501 33.038 32.500 0.062 0.000 0.918 143 K HN 0.438 nan 8.250 nan 0.000 0.476 144 Q N 3.382 123.301 119.800 0.198 0.000 2.248 144 Q HA 0.409 4.748 4.340 -0.002 0.000 0.263 144 Q C -2.189 173.964 176.000 0.255 0.000 1.007 144 Q CA -2.222 53.732 55.803 0.253 0.000 0.877 144 Q CB 0.968 29.935 28.738 0.380 0.000 1.315 144 Q HN 0.549 nan 8.270 nan 0.000 0.454 145 P HA 0.006 nan 4.420 nan 0.000 0.267 145 P C -0.355 177.106 177.300 0.268 0.000 1.200 145 P CA 0.008 63.216 63.100 0.181 0.000 0.772 145 P CB 0.641 32.419 31.700 0.130 0.000 0.855 146 Q N 0.406 120.325 119.800 0.199 0.000 2.386 146 Q HA 0.246 4.585 4.340 -0.002 0.000 0.282 146 Q C 1.226 177.358 176.000 0.220 0.000 1.050 146 Q CA 1.242 57.163 55.803 0.195 0.000 0.918 146 Q CB 0.031 28.831 28.738 0.104 0.000 1.266 146 Q HN 0.893 nan 8.270 nan 0.000 0.423 147 G N 1.869 110.826 108.800 0.261 0.000 2.143 147 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.249 147 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.249 147 G C 0.106 175.142 174.900 0.226 0.000 0.981 147 G CA -0.149 45.078 45.100 0.213 0.000 0.665 147 G HN 0.491 nan 8.290 nan 0.000 0.528 148 L N 0.349 121.735 121.223 0.271 0.000 2.514 148 L HA 0.251 4.590 4.340 -0.002 0.000 0.280 148 L C 0.796 177.845 176.870 0.298 0.000 1.223 148 L CA 0.142 55.054 54.840 0.119 0.000 0.864 148 L CB 0.339 42.256 42.059 -0.236 0.000 1.118 148 L HN 0.009 nan 8.230 nan 0.000 0.494 149 K N 2.411 122.879 120.400 0.112 0.000 2.139 149 K HA 0.287 4.606 4.320 -0.002 0.000 0.243 149 K C -0.429 175.924 176.600 -0.413 0.000 0.983 149 K CA -0.829 55.473 56.287 0.025 0.000 0.890 149 K CB 1.008 33.484 32.500 -0.040 0.000 1.090 149 K HN 0.452 nan 8.250 nan 0.000 0.445 150 E N 0.527 120.208 120.200 -0.864 0.000 2.415 150 E HA -0.033 4.316 4.350 -0.002 0.000 0.263 150 E C -0.544 175.650 176.600 -0.677 0.000 0.995 150 E CA 0.554 56.099 56.400 -1.425 0.000 0.915 150 E CB 0.151 29.089 29.700 -1.269 0.000 0.951 150 E HN 0.596 nan 8.360 nan 0.000 0.449 151 S N 1.199 116.614 115.700 -0.474 0.000 3.018 151 S HA -0.265 4.204 4.470 -0.002 0.000 0.274 151 S C 0.262 174.991 174.600 0.215 0.000 1.300 151 S CA 1.102 59.269 58.200 -0.055 0.000 1.179 151 S CB -1.281 61.721 63.200 -0.331 0.000 1.427 151 S HN 0.806 nan 8.310 nan 0.000 0.668 152 Q N 1.357 121.150 119.800 -0.012 0.000 2.392 152 Q HA 0.252 4.591 4.340 -0.002 0.000 0.262 152 Q C 0.237 176.217 176.000 -0.032 0.000 1.003 152 Q CA 0.005 55.832 55.803 0.041 0.000 0.888 152 Q CB 0.474 29.150 28.738 -0.104 0.000 1.260 152 Q HN 0.491 nan 8.270 nan 0.000 0.435 153 E N 2.271 122.416 120.200 -0.092 0.000 2.414 153 E HA -0.003 4.346 4.350 -0.002 0.000 0.263 153 E C -0.931 175.462 176.600 -0.344 0.000 1.000 153 E CA -0.231 55.849 56.400 -0.533 0.000 0.914 153 E CB 0.466 29.858 29.700 -0.513 0.000 0.948 153 E HN 0.352 nan 8.360 nan 0.000 0.444 154 F N 4.771 124.593 119.950 -0.213 0.000 2.496 154 F HA 0.086 4.612 4.527 -0.002 0.000 0.344 154 F C -1.103 174.636 175.800 -0.103 0.000 1.155 154 F CA -1.681 56.248 58.000 -0.118 0.000 1.302 154 F CB -0.002 38.942 39.000 -0.094 0.000 1.159 154 F HN 0.553 nan 8.300 nan 0.000 0.595 155 P HA -0.143 nan 4.420 nan 0.000 0.216 155 P C -0.415 176.926 177.300 0.068 0.000 1.153 155 P CA 1.711 64.859 63.100 0.080 0.000 0.858 155 P CB 0.241 31.989 31.700 0.081 0.000 0.789 156 E N -2.351 117.899 120.200 0.083 0.000 2.393 156 E HA 0.387 4.736 4.350 -0.002 0.000 0.273 156 E C -2.731 173.900 176.600 0.051 0.000 0.918 156 E CA -2.703 53.732 56.400 0.059 0.000 0.773 156 E CB 0.454 30.174 29.700 0.034 0.000 1.275 156 E HN -0.129 nan 8.360 nan 0.000 0.451 157 P HA 0.121 nan 4.420 nan 0.000 0.266 157 P C -0.353 176.884 177.300 -0.104 0.000 1.195 157 P CA 0.199 63.309 63.100 0.016 0.000 0.768 157 P CB 0.233 32.023 31.700 0.151 0.000 0.838 158 I N -0.671 119.739 120.570 -0.266 0.000 2.530 158 I HA 0.528 4.697 4.170 -0.002 0.000 0.297 158 I C -0.706 175.317 176.117 -0.156 0.000 1.011 158 I CA -1.295 59.843 61.300 -0.269 0.000 1.107 158 I CB 1.865 39.547 38.000 -0.531 0.000 1.285 158 I HN 0.158 nan 8.210 nan 0.000 0.436 159 F N 5.380 125.200 119.950 -0.215 0.000 2.413 159 F HA 0.445 4.971 4.527 -0.001 0.000 0.359 159 F C 0.193 175.857 175.800 -0.226 0.000 1.122 159 F CA -0.317 57.584 58.000 -0.164 0.000 1.160 159 F CB 0.885 39.839 39.000 -0.075 0.000 1.146 159 F HN 0.681 nan 8.300 nan 0.000 0.514 160 T N 5.432 119.637 114.554 -0.581 0.000 3.327 160 T HA 0.398 4.747 4.350 -0.002 0.000 0.373 160 T C -2.936 171.353 174.700 -0.684 0.000 1.589 160 T CA -2.114 59.465 62.100 -0.868 0.000 1.497 160 T CB 0.580 68.778 68.868 -1.116 0.000 1.032 160 T HN 0.305 nan 8.240 nan 0.000 0.640 161 P HA 0.341 nan 4.420 nan 0.000 0.274 161 P C -0.157 177.109 177.300 -0.057 0.000 1.237 161 P CA -0.103 62.778 63.100 -0.365 0.000 0.793 161 P CB 1.158 32.587 31.700 -0.452 0.000 0.977 162 S N -0.294 115.400 115.700 -0.010 0.000 2.634 162 S HA 0.591 5.060 4.470 -0.002 0.000 0.296 162 S C 0.018 174.620 174.600 0.003 0.000 1.104 162 S CA -0.507 57.697 58.200 0.007 0.000 0.920 162 S CB 0.697 63.898 63.200 0.002 0.000 1.111 162 S HN 0.575 nan 8.310 nan 0.000 0.493 163 T N -0.746 113.805 114.554 -0.005 0.000 2.802 163 T HA 0.301 4.650 4.350 -0.002 0.000 0.305 163 T C -0.113 174.599 174.700 0.020 0.000 1.053 163 T CA -0.500 61.608 62.100 0.012 0.000 1.058 163 T CB 0.080 68.952 68.868 0.006 0.000 0.988 163 T HN 0.797 nan 8.240 nan 0.000 0.539 164 K N 0.875 121.295 120.400 0.034 0.000 2.419 164 K HA 0.549 4.868 4.320 -0.002 0.000 0.244 164 K C -0.273 176.353 176.600 0.043 0.000 1.045 164 K CA -0.681 55.630 56.287 0.040 0.000 1.004 164 K CB 0.157 32.687 32.500 0.050 0.000 1.376 164 K HN 0.828 nan 8.250 nan 0.000 0.460 165 A N 3.717 126.566 122.820 0.048 0.000 2.450 165 A HA 0.132 4.451 4.320 -0.002 0.000 0.255 165 A C -0.232 177.380 177.584 0.046 0.000 1.096 165 A CA -0.194 51.874 52.037 0.051 0.000 0.778 165 A CB 0.185 19.228 19.000 0.071 0.000 1.031 165 A HN 0.811 nan 8.150 nan 0.000 0.494 166 E N 1.240 121.463 120.200 0.038 0.000 2.404 166 E HA 0.115 4.464 4.350 -0.002 0.000 0.261 166 E C -0.165 176.451 176.600 0.026 0.000 1.074 166 E CA -0.140 56.278 56.400 0.031 0.000 0.917 166 E CB 0.331 30.047 29.700 0.027 0.000 0.965 166 E HN 0.674 nan 8.360 nan 0.000 0.433 167 Q N 0.182 119.993 119.800 0.018 0.000 2.368 167 Q HA 0.077 4.416 4.340 -0.002 0.000 0.331 167 Q C 0.697 176.701 176.000 0.007 0.000 1.086 167 Q CA 1.904 57.713 55.803 0.009 0.000 1.031 167 Q CB 0.397 29.136 28.738 0.002 0.000 1.125 167 Q HN 0.803 nan 8.270 nan 0.000 0.389 168 G N 1.582 110.383 108.800 0.001 0.000 2.192 168 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.193 168 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.193 168 G C -0.385 174.518 174.900 0.005 0.000 0.999 168 G CA -0.089 45.010 45.100 -0.001 0.000 0.659 168 G HN 0.501 nan 8.290 nan 0.000 0.503 169 E N -0.619 119.591 120.200 0.017 0.000 2.401 169 E HA 0.382 4.731 4.350 -0.002 0.000 0.280 169 E C -1.607 175.054 176.600 0.102 0.000 1.039 169 E CA -0.941 55.485 56.400 0.043 0.000 0.814 169 E CB 1.326 31.052 29.700 0.042 0.000 1.275 169 E HN 0.136 nan 8.360 nan 0.000 0.448 170 H N 0.780 119.851 119.070 0.001 0.000 2.483 170 H HA 0.236 4.793 4.556 0.002 0.000 0.338 170 H C -0.824 174.504 175.328 -0.001 0.000 1.152 170 H CA -0.383 55.665 56.048 0.001 0.000 1.264 170 H CB 0.908 30.671 29.762 0.002 0.000 1.510 170 H HN 0.263 nan 8.280 nan 0.000 0.530 171 D N 2.349 122.742 120.400 -0.012 0.000 2.401 171 D HA 0.023 4.662 4.640 -0.002 0.000 0.254 171 D C 0.208 176.422 176.300 -0.143 0.000 1.192 171 D CA 0.216 54.165 54.000 -0.084 0.000 0.885 171 D CB 0.536 41.279 40.800 -0.095 0.000 1.147 171 D HN 0.341 nan 8.370 nan 0.000 0.478 172 E N 1.749 121.902 120.200 -0.079 0.000 2.259 172 E HA 0.097 4.446 4.350 -0.002 0.000 0.281 172 E C -0.321 176.211 176.600 -0.112 0.000 1.027 172 E CA -0.411 55.933 56.400 -0.094 0.000 0.838 172 E CB 0.771 30.433 29.700 -0.063 0.000 1.066 172 E HN 0.344 nan 8.360 nan 0.000 0.401 173 N N 3.279 121.869 118.700 -0.183 0.000 2.475 173 N HA 0.151 4.890 4.740 -0.002 0.000 0.267 173 N C -0.097 175.243 175.510 -0.285 0.000 1.169 173 N CA 0.108 52.967 53.050 -0.318 0.000 0.947 173 N CB 0.509 38.588 38.487 -0.679 0.000 1.061 173 N HN 0.346 nan 8.380 nan 0.000 0.466 174 I N -1.846 118.641 120.570 -0.139 0.000 3.002 174 I HA 0.597 4.766 4.170 -0.002 0.000 0.310 174 I C 0.007 176.133 176.117 0.014 0.000 1.087 174 I CA -1.173 60.084 61.300 -0.071 0.000 1.017 174 I CB 1.954 39.930 38.000 -0.041 0.000 1.226 174 I HN 0.350 nan 8.210 nan 0.000 0.443 175 S N 1.291 116.982 115.700 -0.015 0.000 2.632 175 S HA 0.510 4.979 4.470 -0.002 0.000 0.271 175 S C -2.001 172.568 174.600 -0.050 0.000 1.260 175 S CA -1.122 57.072 58.200 -0.010 0.000 1.010 175 S CB 1.119 64.317 63.200 -0.002 0.000 0.965 175 S HN 0.588 nan 8.310 nan 0.000 0.534 176 P HA -0.113 nan 4.420 nan 0.000 0.217 176 P C 1.450 178.787 177.300 0.062 0.000 1.148 176 P CA 1.973 65.082 63.100 0.015 0.000 0.834 176 P CB -0.200 31.555 31.700 0.092 0.000 0.783 177 A N -0.557 122.284 122.820 0.035 0.000 1.930 177 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 177 A C 2.228 179.830 177.584 0.030 0.000 1.175 177 A CA 1.417 53.475 52.037 0.035 0.000 0.627 177 A CB -1.183 17.830 19.000 0.022 0.000 0.815 177 A HN 0.191 nan 8.150 nan 0.000 0.443 178 Q N -0.520 119.291 119.800 0.017 0.000 2.124 178 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 178 Q C 2.389 178.407 176.000 0.029 0.000 0.977 178 Q CA 1.332 57.144 55.803 0.014 0.000 0.850 178 Q CB -0.396 28.341 28.738 -0.002 0.000 0.901 178 Q HN 0.684 nan 8.270 nan 0.000 0.429 179 A N 1.180 124.025 122.820 0.041 0.000 1.902 179 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 179 A C 2.316 179.954 177.584 0.091 0.000 1.181 179 A CA 1.554 53.639 52.037 0.081 0.000 0.623 179 A CB -0.782 18.301 19.000 0.138 0.000 0.818 179 A HN 0.400 nan 8.150 nan 0.000 0.443 180 A N -0.249 122.622 122.820 0.086 0.000 1.908 180 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 180 A C 1.934 179.545 177.584 0.045 0.000 1.181 180 A CA 1.746 53.823 52.037 0.066 0.000 0.627 180 A CB -0.532 18.502 19.000 0.057 0.000 0.818 180 A HN 0.641 nan 8.150 nan 0.000 0.445 181 E N -0.888 119.335 120.200 0.037 0.000 2.106 181 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 181 E C 1.940 178.558 176.600 0.030 0.000 0.984 181 E CA 1.015 57.432 56.400 0.028 0.000 0.806 181 E CB -0.184 29.528 29.700 0.021 0.000 0.750 181 E HN 0.487 nan 8.360 nan 0.000 0.458 182 L N 0.696 121.941 121.223 0.037 0.000 2.027 182 L HA -0.094 4.245 4.340 -0.002 0.000 0.206 182 L C 2.138 179.035 176.870 0.044 0.000 1.074 182 L CA 1.773 56.637 54.840 0.039 0.000 0.745 182 L CB -0.494 41.591 42.059 0.043 0.000 0.898 182 L HN 0.128 nan 8.230 nan 0.000 0.433 183 V N -2.967 116.980 119.914 0.054 0.000 3.605 183 V HA 0.680 4.799 4.120 -0.002 0.000 0.284 183 V C 0.727 176.844 176.094 0.038 0.000 1.386 183 V CA 0.189 62.521 62.300 0.052 0.000 1.053 183 V CB -0.521 31.344 31.823 0.071 0.000 0.857 183 V HN 0.704 nan 8.190 nan 0.000 0.436 184 G N 0.961 109.782 108.800 0.035 0.000 2.906 184 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.686 184 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.686 184 G C -0.138 174.776 174.900 0.025 0.000 1.170 184 G CA 0.174 45.288 45.100 0.024 0.000 0.775 184 G HN 0.450 nan 8.290 nan 0.000 0.630 185 E N 0.966 121.177 120.200 0.019 0.000 2.038 185 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 185 E C 1.847 178.451 176.600 0.006 0.000 1.000 185 E CA 2.537 58.948 56.400 0.018 0.000 0.803 185 E CB -0.160 29.547 29.700 0.012 0.000 0.750 185 E HN 0.630 nan 8.360 nan 0.000 0.448 186 D N -1.131 119.267 120.400 -0.004 0.000 2.117 186 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 186 D C 1.907 178.189 176.300 -0.031 0.000 0.982 186 D CA 1.071 55.060 54.000 -0.019 0.000 0.828 186 D CB -0.210 40.577 40.800 -0.022 0.000 0.967 186 D HN 0.257 nan 8.370 nan 0.000 0.464 187 L N 0.429 121.638 121.223 -0.023 0.000 2.046 187 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 187 L C 2.291 179.141 176.870 -0.034 0.000 1.077 187 L CA 2.233 57.053 54.840 -0.033 0.000 0.747 187 L CB -0.999 41.053 42.059 -0.013 0.000 0.896 187 L HN 0.209 nan 8.230 nan 0.000 0.432 188 S N -1.172 114.530 115.700 0.004 0.000 2.402 188 S HA -0.177 4.292 4.470 -0.002 0.000 0.229 188 S C 2.148 176.725 174.600 -0.039 0.000 1.021 188 S CA 0.809 59.029 58.200 0.033 0.000 0.974 188 S CB -0.517 62.748 63.200 0.108 0.000 0.800 188 S HN 0.502 nan 8.310 nan 0.000 0.484 189 R N 1.007 121.481 120.500 -0.044 0.000 2.075 189 R HA 0.151 4.490 4.340 -0.002 0.000 0.232 189 R C 2.827 179.046 176.300 -0.136 0.000 1.126 189 R CA 1.377 57.431 56.100 -0.076 0.000 0.963 189 R CB -0.221 30.051 30.300 -0.046 0.000 0.858 189 R HN 0.430 nan 8.270 nan 0.000 0.435 190 R N -0.030 120.390 120.500 -0.133 0.000 2.096 190 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 190 R C 2.244 178.391 176.300 -0.256 0.000 1.127 190 R CA 1.182 57.178 56.100 -0.174 0.000 0.968 190 R CB -0.325 29.880 30.300 -0.158 0.000 0.861 190 R HN 0.059 nan 8.270 nan 0.000 0.440 191 V N 0.953 120.711 119.914 -0.260 0.000 2.295 191 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 191 V C 2.420 178.258 176.094 -0.427 0.000 1.049 191 V CA 2.017 64.125 62.300 -0.320 0.000 1.024 191 V CB -0.644 31.093 31.823 -0.144 0.000 0.648 191 V HN 0.417 nan 8.190 nan 0.000 0.447 192 A N -0.346 122.118 122.820 -0.594 0.000 1.877 192 A HA -0.279 4.040 4.320 -0.002 0.000 0.216 192 A C 2.299 179.670 177.584 -0.354 0.000 1.186 192 A CA 2.016 53.579 52.037 -0.789 0.000 0.620 192 A CB -0.568 18.058 19.000 -0.624 0.000 0.822 192 A HN 0.645 nan 8.150 nan 0.000 0.443 193 E N -0.494 119.558 120.200 -0.246 0.000 2.058 193 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 193 E C 1.933 178.441 176.600 -0.153 0.000 0.997 193 E CA 1.628 57.934 56.400 -0.157 0.000 0.801 193 E CB -0.237 29.382 29.700 -0.135 0.000 0.746 193 E HN 0.461 nan 8.360 nan 0.000 0.450 194 L N 0.769 121.860 121.223 -0.221 0.000 2.072 194 L HA 0.012 4.351 4.340 -0.002 0.000 0.205 194 L C 2.313 179.096 176.870 -0.146 0.000 1.079 194 L CA 2.130 56.827 54.840 -0.239 0.000 0.752 194 L CB -0.668 41.137 42.059 -0.424 0.000 0.906 194 L HN 0.179 nan 8.230 nan 0.000 0.436 195 A N -0.943 121.839 122.820 -0.064 0.000 1.902 195 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 195 A C 2.248 179.964 177.584 0.219 0.000 1.181 195 A CA 1.983 54.117 52.037 0.162 0.000 0.623 195 A CB -1.111 18.078 19.000 0.316 0.000 0.818 195 A HN 0.312 nan 8.150 nan 0.000 0.443 196 V N 0.371 120.344 119.914 0.100 0.000 2.343 196 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 196 V C 2.543 178.732 176.094 0.157 0.000 1.051 196 V CA 2.374 64.763 62.300 0.149 0.000 1.036 196 V CB -0.668 31.193 31.823 0.063 0.000 0.654 196 V HN 0.741 nan 8.190 nan 0.000 0.451 197 K N 0.097 120.533 120.400 0.059 0.000 2.032 197 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 197 K C 2.117 178.753 176.600 0.059 0.000 1.048 197 K CA 1.772 58.079 56.287 0.032 0.000 0.927 197 K CB -0.238 32.243 32.500 -0.032 0.000 0.712 197 K HN 0.405 nan 8.250 nan 0.000 0.441 198 L N -0.133 121.120 121.223 0.049 0.000 2.056 198 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 198 L C 2.598 179.609 176.870 0.234 0.000 1.078 198 L CA 1.256 56.130 54.840 0.056 0.000 0.749 198 L CB -0.663 41.271 42.059 -0.209 0.000 0.901 198 L HN 0.283 nan 8.230 nan 0.000 0.433 199 Y N 0.730 121.200 120.300 0.282 0.000 2.145 199 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 199 Y C 2.765 178.739 175.900 0.123 0.000 1.145 199 Y CA 1.819 60.067 58.100 0.247 0.000 1.148 199 Y CB -0.256 38.338 38.460 0.222 0.000 0.981 199 Y HN 0.040 nan 8.280 nan 0.000 0.507 200 S N 0.448 116.157 115.700 0.015 0.000 2.356 200 S HA -0.226 4.243 4.470 -0.002 0.000 0.223 200 S C 2.001 176.562 174.600 -0.065 0.000 1.032 200 S CA 1.559 59.715 58.200 -0.074 0.000 1.005 200 S CB -0.425 62.819 63.200 0.074 0.000 0.867 200 S HN 0.475 nan 8.310 nan 0.000 0.449 201 K N 0.459 120.879 120.400 0.034 0.000 2.020 201 K HA -0.167 4.152 4.320 -0.002 0.000 0.212 201 K C 2.176 178.913 176.600 0.229 0.000 1.050 201 K CA 1.857 58.224 56.287 0.133 0.000 0.929 201 K CB -0.367 32.213 32.500 0.135 0.000 0.714 201 K HN 0.391 nan 8.250 nan 0.000 0.443 202 C N 1.085 120.463 119.300 0.129 0.000 2.457 202 C HA 0.012 4.471 4.460 -0.002 0.000 0.278 202 C C 2.586 177.540 174.990 -0.061 0.000 1.309 202 C CA 0.352 59.413 59.018 0.072 0.000 1.735 202 C CB -0.515 27.030 27.740 -0.325 0.000 1.992 202 C HN 0.541 nan 8.230 nan 0.000 0.493 203 K N 1.427 121.632 120.400 -0.325 0.000 2.026 203 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 203 K C 1.409 177.928 176.600 -0.134 0.000 1.048 203 K CA 1.955 58.015 56.287 -0.378 0.000 0.929 203 K CB -0.556 31.495 32.500 -0.747 0.000 0.713 203 K HN 0.391 nan 8.250 nan 0.000 0.439 204 D N -0.320 120.051 120.400 -0.049 0.000 2.117 204 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 204 D C 1.825 178.169 176.300 0.073 0.000 0.987 204 D CA 1.060 55.076 54.000 0.026 0.000 0.829 204 D CB -0.487 40.352 40.800 0.066 0.000 0.961 204 D HN 0.318 nan 8.370 nan 0.000 0.460 205 Y N 1.513 121.843 120.300 0.051 0.000 2.145 205 Y HA -0.161 4.387 4.550 -0.002 0.000 0.286 205 Y C 2.247 178.135 175.900 -0.020 0.000 1.145 205 Y CA 1.925 60.062 58.100 0.062 0.000 1.148 205 Y CB -0.327 38.193 38.460 0.100 0.000 0.981 205 Y HN -0.055 nan 8.280 nan 0.000 0.507 206 A N 0.359 123.173 122.820 -0.009 0.000 1.930 206 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 206 A C 2.259 179.693 177.584 -0.251 0.000 1.175 206 A CA 1.768 53.701 52.037 -0.173 0.000 0.627 206 A CB -0.766 18.165 19.000 -0.116 0.000 0.815 206 A HN 0.543 nan 8.150 nan 0.000 0.443 207 K N 0.189 120.480 120.400 -0.181 0.000 2.063 207 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 207 K C 1.780 178.292 176.600 -0.147 0.000 1.048 207 K CA 1.794 57.990 56.287 -0.151 0.000 0.928 207 K CB -0.210 32.236 32.500 -0.090 0.000 0.713 207 K HN 0.626 nan 8.250 nan 0.000 0.442 208 E N 0.056 120.156 120.200 -0.166 0.000 2.204 208 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 208 E C 1.443 177.916 176.600 -0.211 0.000 0.990 208 E CA 0.778 57.080 56.400 -0.163 0.000 0.821 208 E CB 0.141 29.742 29.700 -0.164 0.000 0.750 208 E HN 0.204 nan 8.360 nan 0.000 0.477 209 K N -0.568 119.647 120.400 -0.308 0.000 2.426 209 K HA 0.074 4.393 4.320 -0.002 0.000 0.193 209 K C 1.157 177.645 176.600 -0.186 0.000 1.028 209 K CA 0.739 56.852 56.287 -0.288 0.000 1.047 209 K CB 1.085 33.332 32.500 -0.421 0.000 0.821 209 K HN 0.274 nan 8.250 nan 0.000 0.513 210 G N 1.451 110.156 108.800 -0.158 0.000 2.148 210 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.203 210 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.203 210 G C -0.024 174.819 174.900 -0.095 0.000 0.993 210 G CA -0.414 44.630 45.100 -0.092 0.000 0.661 210 G HN 0.227 nan 8.290 nan 0.000 0.518 211 I N 1.130 121.583 120.570 -0.195 0.000 2.465 211 I HA 0.482 4.651 4.170 -0.002 0.000 0.291 211 I C 0.176 176.105 176.117 -0.313 0.000 1.014 211 I CA -1.095 60.037 61.300 -0.279 0.000 1.093 211 I CB 1.861 39.557 38.000 -0.507 0.000 1.267 211 I HN -0.059 nan 8.210 nan 0.000 0.431 212 I N 6.953 127.359 120.570 -0.273 0.000 2.315 212 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 212 I C -0.129 175.696 176.117 -0.486 0.000 1.006 212 I CA -0.412 60.666 61.300 -0.370 0.000 1.265 212 I CB 1.069 38.818 38.000 -0.417 0.000 1.387 212 I HN 0.362 nan 8.210 nan 0.000 0.475 213 I N 6.453 126.748 120.570 -0.457 0.000 2.281 213 I HA 0.183 4.352 4.170 -0.002 0.000 0.293 213 I C 1.304 177.258 176.117 -0.273 0.000 1.085 213 I CA 0.024 61.091 61.300 -0.389 0.000 1.257 213 I CB 1.413 39.217 38.000 -0.326 0.000 1.430 213 I HN 0.728 nan 8.210 nan 0.000 0.489 214 A N 5.211 127.676 122.820 -0.591 0.000 1.968 214 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 214 A C 0.397 177.900 177.584 -0.134 0.000 1.169 214 A CA 1.406 53.059 52.037 -0.640 0.000 0.638 214 A CB -0.344 17.733 19.000 -1.540 0.000 0.812 214 A HN 0.838 nan 8.150 nan 0.000 0.446 215 D N -5.430 114.871 120.400 -0.165 0.000 2.710 215 D HA 0.535 5.174 4.640 -0.002 0.000 0.276 215 D C -0.618 175.569 176.300 -0.187 0.000 1.267 215 D CA -0.069 53.810 54.000 -0.200 0.000 0.772 215 D CB 0.795 41.486 40.800 -0.180 0.000 1.299 215 D HN -0.045 nan 8.370 nan 0.000 0.421 216 T N -1.283 113.087 114.554 -0.307 0.000 2.840 216 T HA 0.506 4.855 4.350 -0.002 0.000 0.317 216 T C -1.991 172.429 174.700 -0.467 0.000 1.401 216 T CA -0.926 60.952 62.100 -0.371 0.000 1.028 216 T CB 1.457 70.051 68.868 -0.456 0.000 1.317 216 T HN 0.610 nan 8.240 nan 0.000 0.495 217 K N 3.055 123.200 120.400 -0.425 0.000 2.339 217 K HA 0.595 4.914 4.320 -0.002 0.000 0.264 217 K C -1.318 175.047 176.600 -0.392 0.000 0.986 217 K CA -0.544 55.548 56.287 -0.325 0.000 0.866 217 K CB 0.439 32.834 32.500 -0.176 0.000 1.103 217 K HN 0.344 nan 8.250 nan 0.000 0.441 218 F N 1.939 121.762 119.950 -0.212 0.000 2.432 218 F HA 0.392 4.918 4.527 -0.002 0.000 0.329 218 F C 0.343 175.877 175.800 -0.443 0.000 1.076 218 F CA -0.564 57.202 58.000 -0.390 0.000 1.018 218 F CB 1.579 40.180 39.000 -0.665 0.000 1.201 218 F HN 0.459 nan 8.300 nan 0.000 0.489 219 E N 1.186 121.245 120.200 -0.236 0.000 2.266 219 E HA 0.501 4.850 4.350 -0.002 0.000 0.268 219 E C -1.667 174.748 176.600 -0.309 0.000 0.879 219 E CA -0.713 55.549 56.400 -0.229 0.000 0.762 219 E CB 2.166 31.845 29.700 -0.034 0.000 1.199 219 E HN 0.227 nan 8.360 nan 0.000 0.422 220 F N 0.425 120.414 119.950 0.064 0.000 2.532 220 F HA 0.566 5.092 4.527 -0.001 0.000 0.321 220 F C 0.746 176.552 175.800 0.010 0.000 1.089 220 F CA -0.707 57.297 58.000 0.006 0.000 0.926 220 F CB 2.018 41.006 39.000 -0.020 0.000 1.168 220 F HN 0.468 nan 8.300 nan 0.000 0.459 221 G N 1.430 110.343 108.800 0.189 0.000 2.552 221 G HA2 0.717 4.676 3.960 -0.002 0.000 0.324 221 G HA3 0.717 4.676 3.960 -0.002 0.000 0.324 221 G C -1.743 173.156 174.900 -0.003 0.000 1.217 221 G CA -0.780 44.377 45.100 0.094 0.000 0.989 221 G HN 0.691 nan 8.290 nan 0.000 0.490 222 I N -0.136 120.422 120.570 -0.020 0.000 2.569 222 I HA 0.314 4.483 4.170 -0.002 0.000 0.290 222 I C -1.436 174.650 176.117 -0.053 0.000 1.088 222 I CA -0.896 60.371 61.300 -0.056 0.000 1.047 222 I CB 2.265 40.256 38.000 -0.015 0.000 1.237 222 I HN 0.365 nan 8.210 nan 0.000 0.421 223 D N 6.104 126.446 120.400 -0.095 0.000 2.339 223 D HA 0.089 4.728 4.640 -0.002 0.000 0.241 223 D C 0.605 176.894 176.300 -0.018 0.000 1.183 223 D CA 0.343 54.319 54.000 -0.040 0.000 0.859 223 D CB 1.391 42.147 40.800 -0.072 0.000 1.067 223 D HN 0.644 nan 8.370 nan 0.000 0.484 224 E N 2.622 122.828 120.200 0.010 0.000 2.358 224 E HA -0.082 4.267 4.350 -0.002 0.000 0.195 224 E C 1.396 177.993 176.600 -0.004 0.000 1.010 224 E CA 0.392 56.794 56.400 0.003 0.000 0.856 224 E CB 0.483 30.192 29.700 0.015 0.000 0.795 224 E HN 0.338 nan 8.360 nan 0.000 0.504 225 K N -0.236 120.162 120.400 -0.004 0.000 1.973 225 K HA -0.085 4.234 4.320 -0.002 0.000 0.210 225 K C 2.290 178.878 176.600 -0.020 0.000 1.045 225 K CA 1.871 58.151 56.287 -0.010 0.000 0.937 225 K CB -0.741 31.754 32.500 -0.009 0.000 0.721 225 K HN 0.219 nan 8.250 nan 0.000 0.438 226 T N -1.845 112.693 114.554 -0.028 0.000 3.100 226 T HA 0.049 4.398 4.350 -0.002 0.000 0.253 226 T C 0.808 175.480 174.700 -0.047 0.000 1.118 226 T CA 0.387 62.464 62.100 -0.038 0.000 1.058 226 T CB -0.259 68.582 68.868 -0.045 0.000 0.953 226 T HN 0.355 nan 8.240 nan 0.000 0.515 227 N N 0.648 119.320 118.700 -0.046 0.000 2.815 227 N HA -0.170 4.569 4.740 -0.002 0.000 0.247 227 N C -0.891 174.570 175.510 -0.081 0.000 1.030 227 N CA 0.517 53.533 53.050 -0.055 0.000 0.881 227 N CB -0.791 37.666 38.487 -0.050 0.000 1.134 227 N HN 0.684 nan 8.380 nan 0.000 0.582 228 E N 0.821 120.966 120.200 -0.092 0.000 2.338 228 E HA 0.227 4.575 4.350 -0.002 0.000 0.272 228 E C 0.269 176.779 176.600 -0.151 0.000 1.029 228 E CA -0.058 56.270 56.400 -0.120 0.000 0.872 228 E CB 1.001 30.633 29.700 -0.114 0.000 1.015 228 E HN 0.227 nan 8.360 nan 0.000 0.417 229 I N 4.104 124.559 120.570 -0.191 0.000 2.474 229 I HA 0.118 4.287 4.170 -0.002 0.000 0.287 229 I C -0.077 175.913 176.117 -0.212 0.000 1.048 229 I CA -0.290 60.867 61.300 -0.239 0.000 1.383 229 I CB 0.495 38.252 38.000 -0.404 0.000 1.412 229 I HN 0.256 nan 8.210 nan 0.000 0.531 230 I N 6.581 127.062 120.570 -0.149 0.000 2.474 230 I HA 0.260 4.429 4.170 -0.002 0.000 0.294 230 I C -0.298 175.872 176.117 0.088 0.000 1.005 230 I CA -0.918 60.319 61.300 -0.105 0.000 1.113 230 I CB 1.607 39.428 38.000 -0.297 0.000 1.289 230 I HN 0.326 nan 8.210 nan 0.000 0.436 231 L N 7.883 129.183 121.223 0.129 0.000 2.361 231 L HA 0.370 4.709 4.340 -0.002 0.000 0.278 231 L C 0.165 177.031 176.870 -0.007 0.000 1.113 231 L CA 0.390 55.360 54.840 0.216 0.000 0.849 231 L CB 0.639 42.864 42.059 0.277 0.000 1.155 231 L HN 0.505 nan 8.230 nan 0.000 0.452 232 V N 1.936 121.794 119.914 -0.093 0.000 3.221 232 V HA 0.777 4.896 4.120 -0.002 0.000 0.305 232 V C 0.174 176.126 176.094 -0.237 0.000 1.263 232 V CA -0.353 61.649 62.300 -0.496 0.000 1.048 232 V CB 1.088 32.841 31.823 -0.117 0.000 1.203 232 V HN 0.862 nan 8.190 nan 0.000 0.476 233 D N -0.166 120.235 120.400 0.001 0.000 3.582 233 D HA -0.210 4.429 4.640 -0.002 0.000 0.258 233 D C -0.119 176.433 176.300 0.420 0.000 1.930 233 D CA 1.587 55.798 54.000 0.352 0.000 1.144 233 D CB -0.459 40.454 40.800 0.188 0.000 0.858 233 D HN 1.283 nan 8.370 nan 0.000 1.045 234 E N -0.625 119.758 120.200 0.305 0.000 2.248 234 E HA 0.531 4.880 4.350 -0.002 0.000 0.272 234 E C -1.034 175.611 176.600 0.075 0.000 1.008 234 E CA -0.955 55.587 56.400 0.237 0.000 0.856 234 E CB 1.833 31.648 29.700 0.192 0.000 1.120 234 E HN 0.328 nan 8.360 nan 0.000 0.397 235 V N 5.484 125.365 119.914 -0.056 0.000 2.487 235 V HA 0.256 4.375 4.120 -0.002 0.000 0.298 235 V C -0.275 175.736 176.094 -0.138 0.000 1.028 235 V CA -0.778 61.448 62.300 -0.124 0.000 0.860 235 V CB 1.037 32.661 31.823 -0.331 0.000 0.991 235 V HN 0.875 nan 8.190 nan 0.000 0.427 236 L N 5.102 126.189 121.223 -0.227 0.000 3.634 236 L HA -0.113 4.226 4.340 -0.002 0.000 0.423 236 L C 0.639 177.566 176.870 0.096 0.000 1.253 236 L CA 1.844 56.493 54.840 -0.319 0.000 0.885 236 L CB -2.691 38.641 42.059 -1.212 0.000 1.789 236 L HN 1.130 nan 8.230 nan 0.000 0.904 237 T N -4.329 110.251 114.554 0.043 0.000 2.936 237 T HA 0.665 5.014 4.350 -0.002 0.000 0.282 237 T C -1.300 173.146 174.700 -0.423 0.000 1.003 237 T CA -1.490 60.602 62.100 -0.015 0.000 1.005 237 T CB 1.937 70.814 68.868 0.015 0.000 1.097 237 T HN -0.052 nan 8.240 nan 0.000 0.532 238 P HA 0.023 nan 4.420 nan 0.000 0.225 238 P C 0.646 177.756 177.300 -0.317 0.000 1.148 238 P CA 0.751 63.336 63.100 -0.858 0.000 0.779 238 P CB 0.019 31.362 31.700 -0.594 0.000 0.780 239 D N -1.262 119.035 120.400 -0.171 0.000 2.289 239 D HA -0.044 4.595 4.640 -0.002 0.000 0.207 239 D C 1.730 177.970 176.300 -0.101 0.000 0.966 239 D CA 1.199 55.144 54.000 -0.092 0.000 0.868 239 D CB -0.172 40.595 40.800 -0.055 0.000 0.943 239 D HN 0.247 nan 8.370 nan 0.000 0.514 240 S N -1.523 114.101 115.700 -0.127 0.000 2.559 240 S HA 0.266 4.735 4.470 -0.002 0.000 0.226 240 S C 0.551 175.061 174.600 -0.151 0.000 1.000 240 S CA -0.398 57.730 58.200 -0.120 0.000 0.948 240 S CB 0.645 63.781 63.200 -0.106 0.000 0.870 240 S HN -0.113 nan 8.310 nan 0.000 0.497 241 S N 0.713 116.322 115.700 -0.152 0.000 2.588 241 S HA 0.544 5.013 4.470 -0.002 0.000 0.275 241 S C -1.044 173.507 174.600 -0.082 0.000 1.130 241 S CA -0.928 57.213 58.200 -0.098 0.000 0.855 241 S CB 1.811 65.047 63.200 0.060 0.000 1.116 241 S HN 0.392 nan 8.310 nan 0.000 0.472 242 R N 1.151 121.602 120.500 -0.080 0.000 2.198 242 R HA 0.441 4.780 4.340 -0.002 0.000 0.339 242 R C -1.604 174.634 176.300 -0.103 0.000 1.020 242 R CA -0.242 55.772 56.100 -0.143 0.000 0.864 242 R CB 0.108 30.225 30.300 -0.305 0.000 1.105 242 R HN 0.418 nan 8.270 nan 0.000 0.463 243 F N 3.883 123.674 119.950 -0.264 0.000 2.420 243 F HA 0.424 4.951 4.527 -0.001 0.000 0.342 243 F C -0.318 175.468 175.800 -0.024 0.000 1.113 243 F CA -1.041 56.814 58.000 -0.241 0.000 1.059 243 F CB 1.031 39.892 39.000 -0.231 0.000 1.128 243 F HN 0.383 nan 8.300 nan 0.000 0.475 244 W N 2.024 123.355 121.300 0.051 0.000 2.761 244 W HA 0.290 4.949 4.660 -0.002 0.000 0.340 244 W C 0.039 176.629 176.519 0.119 0.000 1.072 244 W CA -1.587 55.806 57.345 0.080 0.000 1.215 244 W CB 1.077 30.516 29.460 -0.035 0.000 1.420 244 W HN 0.418 nan 8.180 nan 0.000 0.519 245 N N 0.962 119.940 118.700 0.465 0.000 2.438 245 N HA 0.072 4.811 4.740 -0.002 0.000 0.267 245 N C 1.307 176.932 175.510 0.191 0.000 1.222 245 N CA 0.463 53.710 53.050 0.329 0.000 0.930 245 N CB 0.795 39.390 38.487 0.179 0.000 1.083 245 N HN 0.684 nan 8.380 nan 0.000 0.476 246 G N 2.942 111.811 108.800 0.116 0.000 2.422 246 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 246 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 246 G C 1.369 176.327 174.900 0.097 0.000 1.146 246 G CA 0.881 46.019 45.100 0.064 0.000 0.769 246 G HN 0.707 nan 8.290 nan 0.000 0.547 247 A N 1.054 123.919 122.820 0.075 0.000 1.930 247 A HA 0.039 4.358 4.320 -0.002 0.000 0.217 247 A C 2.552 180.165 177.584 0.048 0.000 1.175 247 A CA 2.264 54.333 52.037 0.053 0.000 0.627 247 A CB -0.470 18.551 19.000 0.036 0.000 0.815 247 A HN 0.771 nan 8.150 nan 0.000 0.443 248 S N -2.111 113.616 115.700 0.045 0.000 2.605 248 S HA 0.144 4.613 4.470 -0.002 0.000 0.217 248 S C 0.303 174.894 174.600 -0.014 0.000 0.958 248 S CA -0.480 57.719 58.200 -0.001 0.000 0.919 248 S CB -0.637 62.543 63.200 -0.032 0.000 0.780 248 S HN 0.440 nan 8.310 nan 0.000 0.507 249 Y N 2.840 123.092 120.300 -0.081 0.000 2.544 249 Y HA 0.439 4.988 4.550 -0.002 0.000 0.330 249 Y C -0.040 175.788 175.900 -0.119 0.000 1.136 249 Y CA -0.015 58.011 58.100 -0.124 0.000 1.417 249 Y CB 0.313 38.740 38.460 -0.053 0.000 1.229 249 Y HN 0.094 nan 8.280 nan 0.000 0.532 250 K N 5.568 125.457 120.400 -0.851 0.000 2.565 250 K HA 0.391 4.710 4.320 -0.002 0.000 0.249 250 K C -1.429 174.675 176.600 -0.828 0.000 0.958 250 K CA -0.854 55.006 56.287 -0.713 0.000 0.806 250 K CB 1.802 34.077 32.500 -0.376 0.000 1.194 250 K HN 0.495 nan 8.250 nan 0.000 0.434 251 V N 2.100 121.597 119.914 -0.694 0.000 2.673 251 V HA 0.155 4.274 4.120 -0.002 0.000 0.303 251 V C 1.351 177.255 176.094 -0.318 0.000 1.046 251 V CA 1.523 63.564 62.300 -0.432 0.000 1.126 251 V CB 0.841 32.538 31.823 -0.211 0.000 0.934 251 V HN 1.120 nan 8.190 nan 0.000 0.487 252 G N 3.284 111.898 108.800 -0.310 0.000 2.141 252 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.231 252 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.231 252 G C -0.123 174.626 174.900 -0.252 0.000 0.984 252 G CA 0.219 45.175 45.100 -0.241 0.000 0.660 252 G HN 0.709 nan 8.290 nan 0.000 0.525 253 E N -0.492 119.507 120.200 -0.335 0.000 2.416 253 E HA 0.585 4.934 4.350 -0.002 0.000 0.273 253 E C -0.554 175.821 176.600 -0.375 0.000 0.935 253 E CA -0.723 55.496 56.400 -0.302 0.000 0.784 253 E CB 1.652 31.179 29.700 -0.289 0.000 1.301 253 E HN 0.072 nan 8.360 nan 0.000 0.454 254 S N 0.967 116.491 115.700 -0.293 0.000 2.576 254 S HA 0.086 4.555 4.470 -0.002 0.000 0.276 254 S C -0.591 173.774 174.600 -0.391 0.000 1.339 254 S CA -0.438 57.585 58.200 -0.296 0.000 1.039 254 S CB 0.357 63.457 63.200 -0.166 0.000 0.902 254 S HN 0.225 nan 8.310 nan 0.000 0.516 255 Q N 2.507 121.989 119.800 -0.531 0.000 2.274 255 Q HA 0.369 4.708 4.340 -0.002 0.000 0.260 255 Q C -0.834 174.955 176.000 -0.351 0.000 0.974 255 Q CA -0.780 54.626 55.803 -0.662 0.000 0.876 255 Q CB 0.926 28.703 28.738 -1.601 0.000 1.297 255 Q HN 0.584 nan 8.270 nan 0.000 0.446 256 D N 0.931 121.186 120.400 -0.242 0.000 2.423 256 D HA -0.018 4.621 4.640 -0.002 0.000 0.238 256 D C 0.126 176.430 176.300 0.007 0.000 1.142 256 D CA 0.258 54.181 54.000 -0.129 0.000 0.884 256 D CB 0.731 41.431 40.800 -0.166 0.000 1.199 256 D HN 0.322 nan 8.370 nan 0.000 0.438 257 S N 1.884 117.600 115.700 0.026 0.000 2.516 257 S HA -0.067 4.402 4.470 -0.002 0.000 0.282 257 S C 1.081 175.714 174.600 0.054 0.000 1.286 257 S CA -0.338 57.924 58.200 0.104 0.000 1.066 257 S CB 0.087 63.299 63.200 0.020 0.000 0.884 257 S HN 0.427 nan 8.310 nan 0.000 0.491 258 Y N 4.249 124.585 120.300 0.061 0.000 2.128 258 Y HA -0.189 4.359 4.550 -0.002 0.000 0.284 258 Y C 2.098 177.937 175.900 -0.103 0.000 1.154 258 Y CA 2.637 60.750 58.100 0.022 0.000 1.149 258 Y CB -0.008 38.542 38.460 0.150 0.000 0.976 258 Y HN 0.868 nan 8.280 nan 0.000 0.505 259 D N -1.296 119.126 120.400 0.036 0.000 2.324 259 D HA -0.046 4.593 4.640 -0.002 0.000 0.212 259 D C 1.155 177.350 176.300 -0.176 0.000 0.984 259 D CA 0.849 54.720 54.000 -0.216 0.000 0.885 259 D CB -0.392 40.130 40.800 -0.464 0.000 0.996 259 D HN 0.318 nan 8.370 nan 0.000 0.505 260 K N -0.433 119.906 120.400 -0.101 0.000 2.387 260 K HA 0.132 4.451 4.320 -0.002 0.000 0.203 260 K C 1.495 178.052 176.600 -0.073 0.000 1.030 260 K CA -0.165 56.096 56.287 -0.044 0.000 1.099 260 K CB 0.807 33.294 32.500 -0.023 0.000 0.863 260 K HN -0.126 nan 8.250 nan 0.000 0.529 261 Q N 0.437 120.101 119.800 -0.226 0.000 2.124 261 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 261 Q C 1.194 177.061 176.000 -0.221 0.000 0.977 261 Q CA 1.835 57.467 55.803 -0.285 0.000 0.850 261 Q CB -0.106 28.352 28.738 -0.467 0.000 0.901 261 Q HN 0.228 nan 8.270 nan 0.000 0.429 262 F N -0.571 119.390 119.950 0.018 0.000 2.146 262 F HA -0.118 4.407 4.527 -0.002 0.000 0.298 262 F C 1.929 177.802 175.800 0.123 0.000 1.096 262 F CA 0.811 58.838 58.000 0.045 0.000 1.275 262 F CB -0.883 38.114 39.000 -0.006 0.000 1.008 262 F HN 0.163 nan 8.300 nan 0.000 0.480 263 L N 0.546 121.942 121.223 0.288 0.000 2.027 263 L HA -0.111 4.228 4.340 -0.002 0.000 0.206 263 L C 2.416 179.491 176.870 0.341 0.000 1.074 263 L CA 1.693 56.717 54.840 0.306 0.000 0.745 263 L CB -0.649 41.543 42.059 0.223 0.000 0.898 263 L HN -0.030 nan 8.230 nan 0.000 0.433 264 R N -0.307 120.329 120.500 0.227 0.000 2.091 264 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 264 R C 1.935 178.384 176.300 0.248 0.000 1.136 264 R CA 1.650 57.910 56.100 0.267 0.000 0.959 264 R CB -0.601 29.785 30.300 0.142 0.000 0.856 264 R HN 0.461 nan 8.270 nan 0.000 0.437 265 D N -0.446 120.068 120.400 0.190 0.000 2.117 265 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 265 D C 1.464 177.874 176.300 0.182 0.000 0.982 265 D CA 0.824 54.916 54.000 0.154 0.000 0.828 265 D CB -0.339 40.543 40.800 0.137 0.000 0.967 265 D HN 0.290 nan 8.370 nan 0.000 0.464 266 W N 1.561 122.917 121.300 0.093 0.000 2.355 266 W HA -0.114 4.545 4.660 -0.002 0.000 0.309 266 W C 1.955 178.512 176.519 0.063 0.000 1.206 266 W CA 1.141 58.532 57.345 0.077 0.000 1.284 266 W CB -0.465 29.046 29.460 0.085 0.000 1.145 266 W HN -0.091 nan 8.180 nan 0.000 0.502 267 L N 0.295 121.494 121.223 -0.040 0.000 2.017 267 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 267 L C 2.840 179.545 176.870 -0.276 0.000 1.073 267 L CA 2.181 56.856 54.840 -0.274 0.000 0.745 267 L CB -1.542 40.551 42.059 0.056 0.000 0.894 267 L HN 0.138 nan 8.230 nan 0.000 0.432 268 T N -2.546 111.928 114.554 -0.133 0.000 2.821 268 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 268 T C 1.910 176.521 174.700 -0.149 0.000 1.046 268 T CA 0.881 62.892 62.100 -0.150 0.000 1.139 268 T CB -0.449 68.382 68.868 -0.062 0.000 0.871 268 T HN 0.298 nan 8.240 nan 0.000 0.454 269 A N 1.973 124.712 122.820 -0.136 0.000 2.070 269 A HA -0.005 4.314 4.320 -0.002 0.000 0.220 269 A C 2.199 179.672 177.584 -0.184 0.000 1.159 269 A CA 1.146 53.109 52.037 -0.123 0.000 0.656 269 A CB -0.475 18.483 19.000 -0.070 0.000 0.800 269 A HN 0.580 nan 8.150 nan 0.000 0.453 270 N N -0.760 117.757 118.700 -0.305 0.000 2.184 270 N HA 0.060 4.799 4.740 -0.002 0.000 0.206 270 N C -0.511 174.847 175.510 -0.254 0.000 1.151 270 N CA 0.101 52.961 53.050 -0.316 0.000 0.878 270 N CB 0.318 38.479 38.487 -0.543 0.000 1.014 270 N HN 0.376 nan 8.380 nan 0.000 0.512 271 K N 0.552 120.816 120.400 -0.228 0.000 3.016 271 K HA -0.167 4.152 4.320 -0.002 0.000 0.262 271 K C 0.490 176.965 176.600 -0.208 0.000 1.043 271 K CA 0.303 56.472 56.287 -0.195 0.000 0.761 271 K CB -1.643 30.774 32.500 -0.139 0.000 1.230 271 K HN 0.272 nan 8.250 nan 0.000 0.485 272 L N 0.461 121.524 121.223 -0.266 0.000 2.591 272 L HA -0.007 4.332 4.340 -0.002 0.000 0.228 272 L C 0.560 177.326 176.870 -0.174 0.000 1.133 272 L CA -0.078 54.628 54.840 -0.223 0.000 0.880 272 L CB -0.433 41.440 42.059 -0.309 0.000 1.033 272 L HN 0.322 nan 8.230 nan 0.000 0.450 273 N N -0.043 118.502 118.700 -0.259 0.000 2.454 273 N HA 0.231 4.970 4.740 -0.002 0.000 0.260 273 N C 1.195 176.593 175.510 -0.187 0.000 1.218 273 N CA 0.588 53.430 53.050 -0.347 0.000 0.904 273 N CB 0.570 38.486 38.487 -0.952 0.000 1.065 273 N HN 0.137 nan 8.380 nan 0.000 0.462 274 G N -0.019 108.759 108.800 -0.036 0.000 2.179 274 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 274 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 274 G C -0.062 174.842 174.900 0.007 0.000 0.977 274 G CA 0.285 45.392 45.100 0.012 0.000 0.641 274 G HN 0.597 nan 8.290 nan 0.000 0.533 275 V N 2.252 122.164 119.914 -0.004 0.000 2.498 275 V HA 0.345 4.464 4.120 -0.002 0.000 0.279 275 V C 0.562 176.673 176.094 0.030 0.000 1.048 275 V CA -0.997 61.303 62.300 -0.000 0.000 0.967 275 V CB 1.387 33.196 31.823 -0.025 0.000 0.988 275 V HN 0.360 nan 8.190 nan 0.000 0.473 276 N N 3.045 121.761 118.700 0.027 0.000 2.503 276 N HA 0.290 5.029 4.740 -0.002 0.000 0.267 276 N C 1.121 176.656 175.510 0.043 0.000 1.214 276 N CA 0.811 53.883 53.050 0.036 0.000 0.959 276 N CB 1.337 39.839 38.487 0.026 0.000 1.142 276 N HN 1.084 nan 8.380 nan 0.000 0.455 277 G N -0.261 108.570 108.800 0.051 0.000 2.160 277 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.251 277 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.251 277 G C -0.117 174.828 174.900 0.074 0.000 1.008 277 G CA -0.074 45.058 45.100 0.054 0.000 0.724 277 G HN 0.428 nan 8.290 nan 0.000 0.514 278 V N 1.022 120.997 119.914 0.100 0.000 2.488 278 V HA 0.364 4.483 4.120 -0.002 0.000 0.277 278 V C 0.901 177.096 176.094 0.169 0.000 1.046 278 V CA -0.079 62.315 62.300 0.156 0.000 0.986 278 V CB 1.661 33.601 31.823 0.194 0.000 0.989 278 V HN 0.409 nan 8.190 nan 0.000 0.475 279 K N 6.266 126.768 120.400 0.170 0.000 2.234 279 K HA 0.465 4.784 4.320 -0.002 0.000 0.277 279 K C -0.312 176.326 176.600 0.064 0.000 1.038 279 K CA -0.542 55.807 56.287 0.104 0.000 0.888 279 K CB 0.686 33.225 32.500 0.065 0.000 1.091 279 K HN 0.643 nan 8.250 nan 0.000 0.467 280 M N 5.992 125.565 119.600 -0.046 0.000 2.228 280 M HA 0.163 4.642 4.480 -0.002 0.000 0.351 280 M C -1.953 174.135 176.300 -0.354 0.000 1.233 280 M CA -1.748 53.362 55.300 -0.316 0.000 1.129 280 M CB 0.518 33.001 32.600 -0.196 0.000 1.604 280 M HN 0.422 nan 8.290 nan 0.000 0.457 281 P HA -0.008 nan 4.420 nan 0.000 0.269 281 P C -0.058 177.076 177.300 -0.277 0.000 1.215 281 P CA -0.071 62.803 63.100 -0.375 0.000 0.780 281 P CB 0.548 31.966 31.700 -0.469 0.000 0.898 282 Q N 2.081 121.777 119.800 -0.174 0.000 2.135 282 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 282 Q C 1.538 177.449 176.000 -0.148 0.000 0.981 282 Q CA 2.289 58.014 55.803 -0.131 0.000 0.856 282 Q CB -0.828 27.856 28.738 -0.089 0.000 0.902 282 Q HN 0.594 nan 8.270 nan 0.000 0.425 283 D N -0.965 119.332 120.400 -0.172 0.000 2.224 283 D HA -0.153 4.486 4.640 -0.002 0.000 0.205 283 D C 1.555 177.723 176.300 -0.220 0.000 0.965 283 D CA 0.737 54.630 54.000 -0.178 0.000 0.852 283 D CB -0.001 40.704 40.800 -0.158 0.000 0.947 283 D HN 0.297 nan 8.370 nan 0.000 0.494 284 I N 1.458 121.871 120.570 -0.261 0.000 2.179 284 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 284 I C 2.838 178.868 176.117 -0.146 0.000 1.088 284 I CA 0.459 61.621 61.300 -0.230 0.000 1.357 284 I CB -1.104 36.682 38.000 -0.357 0.000 1.051 284 I HN -0.017 nan 8.210 nan 0.000 0.409 285 V N 1.338 121.168 119.914 -0.140 0.000 2.252 285 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 285 V C 2.255 178.311 176.094 -0.064 0.000 1.056 285 V CA 2.131 64.387 62.300 -0.074 0.000 1.022 285 V CB -0.706 31.076 31.823 -0.068 0.000 0.641 285 V HN 0.333 nan 8.190 nan 0.000 0.445 286 D N -0.392 119.948 120.400 -0.099 0.000 2.117 286 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 286 D C 2.427 178.649 176.300 -0.130 0.000 0.987 286 D CA 1.155 55.098 54.000 -0.096 0.000 0.829 286 D CB -0.283 40.454 40.800 -0.105 0.000 0.961 286 D HN 0.399 nan 8.370 nan 0.000 0.460 287 R N 0.056 120.423 120.500 -0.222 0.000 2.092 287 R HA -0.036 4.303 4.340 -0.002 0.000 0.231 287 R C 2.249 178.438 176.300 -0.186 0.000 1.119 287 R CA 1.271 57.146 56.100 -0.375 0.000 0.970 287 R CB -0.409 29.399 30.300 -0.821 0.000 0.864 287 R HN 0.144 nan 8.270 nan 0.000 0.440 288 T N 0.619 115.148 114.554 -0.041 0.000 2.770 288 T HA -0.119 4.230 4.350 -0.002 0.000 0.263 288 T C 1.770 176.512 174.700 0.070 0.000 1.039 288 T CA 1.037 63.181 62.100 0.073 0.000 1.142 288 T CB -0.150 68.794 68.868 0.126 0.000 0.868 288 T HN 0.272 nan 8.240 nan 0.000 0.435 289 R N 1.117 121.669 120.500 0.088 0.000 2.103 289 R HA -0.121 4.218 4.340 -0.002 0.000 0.242 289 R C 2.557 178.883 176.300 0.043 0.000 1.142 289 R CA 1.606 57.772 56.100 0.110 0.000 0.960 289 R CB -0.511 29.807 30.300 0.030 0.000 0.858 289 R HN 0.371 nan 8.270 nan 0.000 0.439 290 A N 1.124 123.935 122.820 -0.015 0.000 1.940 290 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 290 A C 1.877 179.456 177.584 -0.007 0.000 1.176 290 A CA 1.536 53.556 52.037 -0.028 0.000 0.631 290 A CB -0.297 18.668 19.000 -0.059 0.000 0.814 290 A HN 0.204 nan 8.150 nan 0.000 0.446 291 K N -0.956 119.427 120.400 -0.029 0.000 2.097 291 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 291 K C 1.690 178.306 176.600 0.026 0.000 1.050 291 K CA 1.306 57.561 56.287 -0.054 0.000 0.938 291 K CB -0.769 31.622 32.500 -0.181 0.000 0.718 291 K HN 0.637 nan 8.250 nan 0.000 0.442 292 Y N 1.081 121.427 120.300 0.077 0.000 2.242 292 Y HA -0.051 4.497 4.550 -0.002 0.000 0.291 292 Y C 2.244 178.137 175.900 -0.012 0.000 1.137 292 Y CA 0.716 58.836 58.100 0.034 0.000 1.181 292 Y CB -0.504 37.919 38.460 -0.062 0.000 0.989 292 Y HN -0.070 nan 8.280 nan 0.000 0.527 293 I N -0.218 120.378 120.570 0.042 0.000 2.226 293 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 293 I C 2.513 178.698 176.117 0.113 0.000 1.100 293 I CA 1.685 62.942 61.300 -0.072 0.000 1.374 293 I CB -0.321 37.568 38.000 -0.185 0.000 1.057 293 I HN 0.245 nan 8.210 nan 0.000 0.413 294 E N 1.235 121.512 120.200 0.130 0.000 2.077 294 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 294 E C 2.279 179.009 176.600 0.216 0.000 0.989 294 E CA 1.285 57.786 56.400 0.168 0.000 0.800 294 E CB -0.023 29.771 29.700 0.156 0.000 0.746 294 E HN 0.482 nan 8.360 nan 0.000 0.452 295 A N 0.518 123.517 122.820 0.299 0.000 1.883 295 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 295 A C 2.067 179.716 177.584 0.109 0.000 1.186 295 A CA 1.648 53.801 52.037 0.193 0.000 0.624 295 A CB -1.061 18.090 19.000 0.253 0.000 0.822 295 A HN 0.613 nan 8.150 nan 0.000 0.444 296 Y N 0.680 120.998 120.300 0.029 0.000 2.114 296 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 296 Y C 2.337 178.190 175.900 -0.078 0.000 1.143 296 Y CA 2.378 60.453 58.100 -0.042 0.000 1.135 296 Y CB -0.247 38.184 38.460 -0.048 0.000 0.980 296 Y HN 0.460 nan 8.280 nan 0.000 0.499 297 E N -0.740 119.437 120.200 -0.039 0.000 2.072 297 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 297 E C 2.098 178.586 176.600 -0.187 0.000 0.985 297 E CA 1.714 58.052 56.400 -0.103 0.000 0.801 297 E CB -0.228 29.531 29.700 0.099 0.000 0.750 297 E HN 0.468 nan 8.360 nan 0.000 0.452 298 T N 1.612 116.092 114.554 -0.124 0.000 2.652 298 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 298 T C 1.951 176.483 174.700 -0.280 0.000 1.039 298 T CA 1.009 63.018 62.100 -0.152 0.000 1.153 298 T CB -0.190 68.628 68.868 -0.084 0.000 0.863 298 T HN 0.081 nan 8.240 nan 0.000 0.428 299 L N -0.035 120.967 121.223 -0.369 0.000 2.179 299 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 299 L C 2.781 179.165 176.870 -0.809 0.000 1.096 299 L CA 0.963 55.497 54.840 -0.510 0.000 0.779 299 L CB -0.404 41.350 42.059 -0.508 0.000 0.922 299 L HN 0.258 nan 8.230 nan 0.000 0.443 300 T N -1.350 112.664 114.554 -0.899 0.000 3.044 300 T HA 0.114 4.463 4.350 -0.002 0.000 0.255 300 T C 1.393 175.819 174.700 -0.457 0.000 1.073 300 T CA 0.907 62.399 62.100 -1.013 0.000 1.125 300 T CB 0.192 68.363 68.868 -1.163 0.000 0.908 300 T HN 0.577 nan 8.240 nan 0.000 0.480 301 G N 1.180 109.783 108.800 -0.329 0.000 2.184 301 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.264 301 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.264 301 G C 0.352 175.189 174.900 -0.104 0.000 0.975 301 G CA 0.509 45.515 45.100 -0.156 0.000 0.642 301 G HN 0.568 nan 8.290 nan 0.000 0.536 302 S N 0.967 116.573 115.700 -0.157 0.000 2.585 302 S HA 0.604 5.073 4.470 -0.002 0.000 0.277 302 S C 0.282 174.936 174.600 0.089 0.000 1.241 302 S CA -0.650 57.542 58.200 -0.013 0.000 1.041 302 S CB 1.444 64.666 63.200 0.037 0.000 0.987 302 S HN 0.308 nan 8.310 nan 0.000 0.512 303 K N 1.765 122.254 120.400 0.148 0.000 2.143 303 K HA 0.122 4.441 4.320 -0.002 0.000 0.272 303 K C 0.741 177.535 176.600 0.323 0.000 1.001 303 K CA -0.520 55.894 56.287 0.211 0.000 0.915 303 K CB 1.060 33.644 32.500 0.139 0.000 1.047 303 K HN 0.831 nan 8.250 nan 0.000 0.458 304 W N 2.056 123.459 121.300 0.171 0.000 2.501 304 W HA -0.052 4.607 4.660 -0.001 0.000 0.309 304 W C 0.331 176.897 176.519 0.079 0.000 1.165 304 W CA 1.004 58.429 57.345 0.133 0.000 1.381 304 W CB 0.613 30.134 29.460 0.102 0.000 1.142 304 W HN 0.529 nan 8.180 nan 0.000 0.509 305 S N -1.918 113.849 115.700 0.111 0.000 2.755 305 S HA 0.215 4.684 4.470 -0.002 0.000 0.286 305 S C -0.996 173.692 174.600 0.147 0.000 1.207 305 S CA -0.634 57.568 58.200 0.003 0.000 0.892 305 S CB 0.235 63.364 63.200 -0.119 0.000 1.240 305 S HN 0.270 nan 8.310 nan 0.000 0.525 306 H N 0.000 119.093 119.070 0.039 0.000 2.539 306 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 306 H CA 0.000 56.078 56.048 0.050 0.000 1.023 306 H CB 0.000 29.776 29.762 0.024 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496