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 1mxu_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.524 175.510 0.023 0.000 1.280 3 N CA 0.000 53.066 53.050 0.026 0.000 0.885 3 N CB 0.000 38.513 38.487 0.043 0.000 1.341 4 K N 0.028 120.438 120.400 0.017 0.000 2.350 4 K HA 0.949 5.269 4.320 0.000 0.000 0.241 4 K C 0.326 176.941 176.600 0.024 0.000 0.994 4 K CA -0.229 56.066 56.287 0.013 0.000 0.839 4 K CB 0.990 33.487 32.500 -0.004 0.000 1.244 4 K HN 0.937 nan 8.250 nan 0.000 0.443 5 T N 1.888 116.459 114.554 0.028 0.000 2.834 5 T HA 0.285 4.635 4.350 0.000 0.000 0.298 5 T C 0.215 174.932 174.700 0.029 0.000 0.966 5 T CA -0.280 61.850 62.100 0.051 0.000 1.141 5 T CB 0.377 69.268 68.868 0.038 0.000 0.905 5 T HN 0.395 nan 8.240 nan 0.000 0.535 6 V N 5.133 125.073 119.914 0.042 0.000 2.508 6 V HA 0.097 4.217 4.120 0.000 0.000 0.281 6 V C 0.509 176.618 176.094 0.024 0.000 1.041 6 V CA -0.458 61.804 62.300 -0.064 0.000 1.016 6 V CB 0.991 32.612 31.823 -0.337 0.000 0.984 6 V HN 0.641 nan 8.190 nan 0.000 0.478 7 V N 6.712 126.614 119.914 -0.021 0.000 2.408 7 V HA 0.216 4.336 4.120 0.000 0.000 0.267 7 V C 0.148 176.238 176.094 -0.007 0.000 1.047 7 V CA -0.262 62.042 62.300 0.008 0.000 0.937 7 V CB 1.401 33.218 31.823 -0.010 0.000 0.999 7 V HN 0.619 nan 8.190 nan 0.000 0.472 8 V N 4.546 124.484 119.914 0.041 0.000 2.407 8 V HA 0.366 4.486 4.120 0.000 0.000 0.278 8 V C 0.454 176.534 176.094 -0.023 0.000 1.037 8 V CA -0.181 62.125 62.300 0.009 0.000 0.900 8 V CB 1.722 33.581 31.823 0.060 0.000 0.983 8 V HN 0.897 nan 8.190 nan 0.000 0.459 9 T N 3.748 118.269 114.554 -0.055 0.000 2.829 9 T HA 0.639 4.990 4.350 0.000 0.000 0.282 9 T C -0.282 174.359 174.700 -0.098 0.000 0.990 9 T CA 0.007 62.063 62.100 -0.072 0.000 1.028 9 T CB 1.397 70.224 68.868 -0.068 0.000 0.951 9 T HN 0.932 nan 8.240 nan 0.000 0.460 10 T N 3.400 117.874 114.554 -0.132 0.000 2.671 10 T HA 0.689 5.039 4.350 0.000 0.000 0.300 10 T C -1.710 172.871 174.700 -0.199 0.000 1.238 10 T CA -0.669 61.334 62.100 -0.162 0.000 1.020 10 T CB 1.180 69.949 68.868 -0.166 0.000 1.503 10 T HN 0.688 nan 8.240 nan 0.000 0.497 11 I N 1.301 121.739 120.570 -0.220 0.000 2.730 11 I HA 0.536 4.707 4.170 0.000 0.000 0.298 11 I C -1.070 174.954 176.117 -0.155 0.000 1.089 11 I CA -1.326 59.836 61.300 -0.230 0.000 1.041 11 I CB 1.757 39.518 38.000 -0.399 0.000 1.235 11 I HN 0.590 nan 8.210 nan 0.000 0.423 12 L N 6.007 127.165 121.223 -0.108 0.000 2.462 12 L HA 0.250 4.590 4.340 0.000 0.000 0.283 12 L C -0.634 176.234 176.870 -0.003 0.000 1.166 12 L CA 0.375 55.188 54.840 -0.044 0.000 0.964 12 L CB -0.361 41.694 42.059 -0.005 0.000 1.294 12 L HN 0.480 nan 8.230 nan 0.000 0.449 13 E N 1.792 122.005 120.200 0.022 0.000 2.265 13 E HA 0.286 4.636 4.350 0.000 0.000 0.262 13 E C -0.971 175.664 176.600 0.057 0.000 0.889 13 E CA -0.341 56.118 56.400 0.097 0.000 0.789 13 E CB 1.455 31.261 29.700 0.176 0.000 1.221 13 E HN 0.308 nan 8.360 nan 0.000 0.414 14 S N 5.541 121.218 115.700 -0.039 0.000 2.565 14 S HA 0.267 4.737 4.470 0.000 0.000 0.276 14 S C -1.887 172.299 174.600 -0.690 0.000 1.326 14 S CA -0.854 57.181 58.200 -0.275 0.000 1.045 14 S CB 0.964 64.093 63.200 -0.118 0.000 0.918 14 S HN 0.513 nan 8.310 nan 0.000 0.505 15 P HA 0.204 nan 4.420 nan 0.000 0.259 15 P C -0.124 176.674 177.300 -0.836 0.000 1.530 15 P CA -0.071 62.424 63.100 -1.008 0.000 1.022 15 P CB -0.016 30.932 31.700 -1.254 0.000 1.514 16 Y N 0.168 120.239 120.300 -0.381 0.000 2.153 16 Y HA 0.006 4.556 4.550 0.000 0.000 0.289 16 Y C 1.430 177.168 175.900 -0.271 0.000 1.127 16 Y CA 1.079 59.050 58.100 -0.215 0.000 1.131 16 Y CB -0.237 38.174 38.460 -0.083 0.000 0.995 16 Y HN -0.241 nan 8.280 nan 0.000 0.505 17 V N 1.350 121.217 119.914 -0.079 0.000 2.612 17 V HA 0.375 4.495 4.120 0.000 0.000 0.301 17 V C -0.692 175.357 176.094 -0.075 0.000 1.059 17 V CA -0.912 61.317 62.300 -0.118 0.000 0.886 17 V CB 1.640 33.380 31.823 -0.139 0.000 1.007 17 V HN 0.076 nan 8.190 nan 0.000 0.426 18 M N 4.759 124.337 119.600 -0.037 0.000 2.501 18 M HA 0.619 5.099 4.480 0.000 0.000 0.293 18 M C -0.758 175.615 176.300 0.123 0.000 1.192 18 M CA -0.830 54.487 55.300 0.028 0.000 0.886 18 M CB 2.457 35.037 32.600 -0.033 0.000 1.710 18 M HN 0.604 nan 8.290 nan 0.000 0.457 19 M N 2.966 122.638 119.600 0.119 0.000 2.188 19 M HA 0.287 4.767 4.480 0.000 0.000 0.354 19 M C -0.656 175.620 176.300 -0.040 0.000 1.342 19 M CA 0.357 55.683 55.300 0.042 0.000 1.117 19 M CB 0.223 32.851 32.600 0.047 0.000 1.670 19 M HN 0.426 nan 8.290 nan 0.000 0.466 20 K N 3.973 124.268 120.400 -0.175 0.000 2.436 20 K HA 0.045 4.365 4.320 0.000 0.000 0.275 20 K C -0.180 176.367 176.600 -0.088 0.000 0.999 20 K CA -0.099 56.013 56.287 -0.291 0.000 0.980 20 K CB 0.396 32.342 32.500 -0.923 0.000 0.919 20 K HN 0.620 nan 8.250 nan 0.000 0.484 21 K N 2.935 123.346 120.400 0.019 0.000 2.491 21 K HA -0.175 4.145 4.320 0.000 0.000 0.279 21 K C -0.276 176.475 176.600 0.251 0.000 1.026 21 K CA 0.430 56.785 56.287 0.112 0.000 1.070 21 K CB 0.125 32.676 32.500 0.086 0.000 0.887 21 K HN 0.604 nan 8.250 nan 0.000 0.481 22 N N 2.569 121.358 118.700 0.149 0.000 2.741 22 N HA -0.201 4.539 4.740 0.000 0.000 0.251 22 N C -0.594 174.948 175.510 0.054 0.000 1.112 22 N CA 1.101 54.204 53.050 0.087 0.000 0.750 22 N CB -1.359 37.152 38.487 0.040 0.000 1.119 22 N HN 0.655 nan 8.380 nan 0.000 0.561 23 H N -0.258 118.786 119.070 -0.043 0.000 2.586 23 H HA 0.200 4.756 4.556 0.000 0.000 0.273 23 H C 1.299 176.572 175.328 -0.092 0.000 0.997 23 H CA 0.120 56.125 56.048 -0.072 0.000 1.177 23 H CB 0.492 30.194 29.762 -0.100 0.000 1.471 23 H HN 0.193 nan 8.280 nan 0.000 0.538 24 E N 0.136 120.356 120.200 0.035 0.000 2.219 24 E HA -0.165 4.185 4.350 0.000 0.000 0.198 24 E C 1.015 177.604 176.600 -0.018 0.000 0.998 24 E CA 1.183 57.582 56.400 -0.002 0.000 0.818 24 E CB -0.080 29.626 29.700 0.010 0.000 0.741 24 E HN 0.464 nan 8.360 nan 0.000 0.477 25 M N -0.258 119.326 119.600 -0.027 0.000 2.383 25 M HA 0.177 4.657 4.480 0.000 0.000 0.247 25 M C 0.020 176.293 176.300 -0.044 0.000 1.117 25 M CA -0.082 55.198 55.300 -0.032 0.000 0.995 25 M CB 0.547 33.128 32.600 -0.032 0.000 1.480 25 M HN -0.016 nan 8.290 nan 0.000 0.485 26 L N -0.333 120.857 121.223 -0.055 0.000 2.770 26 L HA 0.407 4.747 4.340 0.000 0.000 0.229 26 L C 0.482 177.326 176.870 -0.043 0.000 1.173 26 L CA -0.502 54.304 54.840 -0.057 0.000 0.871 26 L CB 0.961 42.980 42.059 -0.067 0.000 1.682 26 L HN 0.037 nan 8.230 nan 0.000 0.523 27 E N -1.565 118.614 120.200 -0.035 0.000 2.433 27 E HA 0.714 5.064 4.350 0.000 0.000 0.278 27 E C -0.426 176.163 176.600 -0.017 0.000 0.976 27 E CA -0.532 55.854 56.400 -0.024 0.000 0.793 27 E CB 1.035 30.727 29.700 -0.013 0.000 1.311 27 E HN 1.272 nan 8.360 nan 0.000 0.460 28 G N 0.972 109.773 108.800 0.002 0.000 2.728 28 G HA2 -0.225 3.735 3.960 0.000 0.000 0.294 28 G HA3 -0.225 3.735 3.960 0.000 0.000 0.294 28 G C 0.199 175.125 174.900 0.043 0.000 1.342 28 G CA 0.010 45.117 45.100 0.012 0.000 0.866 28 G HN 0.675 nan 8.290 nan 0.000 0.534 29 N N 0.557 119.285 118.700 0.047 0.000 2.381 29 N HA -0.046 4.694 4.740 0.000 0.000 0.182 29 N C 2.045 177.618 175.510 0.106 0.000 1.025 29 N CA 1.631 54.757 53.050 0.127 0.000 0.888 29 N CB -0.200 38.311 38.487 0.041 0.000 0.965 29 N HN 0.876 nan 8.380 nan 0.000 0.438 30 E N 1.498 121.722 120.200 0.040 0.000 2.409 30 E HA -0.089 4.261 4.350 0.000 0.000 0.198 30 E C 1.555 178.156 176.600 0.002 0.000 1.024 30 E CA 0.845 57.270 56.400 0.042 0.000 0.861 30 E CB -0.102 29.629 29.700 0.052 0.000 0.788 30 E HN 0.229 nan 8.360 nan 0.000 0.521 31 R N -0.728 119.704 120.500 -0.112 0.000 2.115 31 R HA -0.008 4.332 4.340 0.000 0.000 0.230 31 R C 0.029 176.057 176.300 -0.453 0.000 1.111 31 R CA 0.880 56.799 56.100 -0.300 0.000 0.976 31 R CB -0.142 29.804 30.300 -0.589 0.000 0.870 31 R HN 0.239 nan 8.270 nan 0.000 0.445 32 Y N 0.636 120.922 120.300 -0.023 0.000 2.453 32 Y HA 0.254 4.804 4.550 0.000 0.000 0.326 32 Y C 0.210 176.075 175.900 -0.058 0.000 1.186 32 Y CA -1.182 56.889 58.100 -0.048 0.000 1.200 32 Y CB 1.098 39.542 38.460 -0.027 0.000 1.247 32 Y HN 0.037 nan 8.280 nan 0.000 0.482 33 E N -0.104 120.143 120.200 0.079 0.000 2.433 33 E HA 0.841 5.191 4.350 0.000 0.000 0.278 33 E C -0.729 175.664 176.600 -0.346 0.000 0.976 33 E CA -1.235 55.153 56.400 -0.021 0.000 0.793 33 E CB 2.558 32.319 29.700 0.103 0.000 1.311 33 E HN 0.884 nan 8.360 nan 0.000 0.460 34 G N -0.069 108.212 108.800 -0.864 0.000 2.351 34 G HA2 -0.137 3.823 3.960 0.000 0.000 0.353 34 G HA3 -0.137 3.823 3.960 0.000 0.000 0.353 34 G C -0.624 173.518 174.900 -1.263 0.000 1.358 34 G CA -0.332 43.817 45.100 -1.584 0.000 0.995 34 G HN 0.616 nan 8.290 nan 0.000 0.611 35 Y N -0.089 119.427 120.300 -1.306 0.000 2.128 35 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 35 Y C 2.977 178.788 175.900 -0.149 0.000 1.154 35 Y CA 3.122 60.938 58.100 -0.474 0.000 1.149 35 Y CB -0.379 38.036 38.460 -0.074 0.000 0.976 35 Y HN 0.563 nan 8.280 nan 0.000 0.505 36 C N -1.074 118.306 119.300 0.134 0.000 2.448 36 C HA -0.048 4.412 4.460 0.000 0.000 0.280 36 C C 2.749 177.682 174.990 -0.095 0.000 1.398 36 C CA 0.761 59.803 59.018 0.040 0.000 1.774 36 C CB -1.111 26.687 27.740 0.096 0.000 1.888 36 C HN 0.497 nan 8.230 nan 0.000 0.519 37 V N 1.063 120.910 119.914 -0.111 0.000 2.379 37 V HA -0.161 3.959 4.120 0.000 0.000 0.245 37 V C 2.085 178.163 176.094 -0.027 0.000 1.044 37 V CA 2.089 64.362 62.300 -0.046 0.000 1.036 37 V CB -0.581 31.230 31.823 -0.020 0.000 0.664 37 V HN 0.440 nan 8.190 nan 0.000 0.453 38 D N -0.095 120.276 120.400 -0.048 0.000 2.144 38 D HA -0.123 4.517 4.640 0.000 0.000 0.200 38 D C 1.934 178.170 176.300 -0.106 0.000 0.978 38 D CA 0.974 54.969 54.000 -0.009 0.000 0.833 38 D CB -0.250 40.599 40.800 0.081 0.000 0.961 38 D HN 0.322 nan 8.370 nan 0.000 0.470 39 L N 1.018 122.109 121.223 -0.220 0.000 2.017 39 L HA -0.065 4.275 4.340 0.000 0.000 0.208 39 L C 2.106 178.843 176.870 -0.222 0.000 1.073 39 L CA 1.804 56.480 54.840 -0.273 0.000 0.745 39 L CB -0.872 40.945 42.059 -0.403 0.000 0.894 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.429 122.258 122.820 -0.222 0.000 1.908 40 A HA -0.144 4.176 4.320 0.000 0.000 0.218 40 A C 2.461 179.803 177.584 -0.404 0.000 1.181 40 A CA 1.976 53.819 52.037 -0.324 0.000 0.627 40 A CB -1.225 17.582 19.000 -0.322 0.000 0.818 40 A HN 0.598 nan 8.150 nan 0.000 0.445 41 A N -0.634 122.083 122.820 -0.172 0.000 1.902 41 A HA -0.162 4.158 4.320 0.000 0.000 0.217 41 A C 2.005 179.530 177.584 -0.100 0.000 1.181 41 A CA 1.693 53.708 52.037 -0.037 0.000 0.623 41 A CB -0.412 18.634 19.000 0.077 0.000 0.818 41 A HN 0.491 nan 8.150 nan 0.000 0.443 42 E N -0.186 119.962 120.200 -0.086 0.000 2.072 42 E HA -0.125 4.225 4.350 0.000 0.000 0.191 42 E C 2.083 178.678 176.600 -0.007 0.000 0.985 42 E CA 0.866 57.258 56.400 -0.013 0.000 0.801 42 E CB -0.299 29.411 29.700 0.016 0.000 0.750 42 E HN 0.543 nan 8.360 nan 0.000 0.452 43 I N 1.154 121.651 120.570 -0.121 0.000 2.179 43 I HA -0.228 3.942 4.170 0.000 0.000 0.242 43 I C 2.478 178.383 176.117 -0.352 0.000 1.088 43 I CA 1.098 62.318 61.300 -0.134 0.000 1.357 43 I CB -1.442 36.492 38.000 -0.110 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.409 44 A N 1.079 123.506 122.820 -0.654 0.000 1.902 44 A HA -0.252 4.068 4.320 0.000 0.000 0.217 44 A C 2.667 179.855 177.584 -0.659 0.000 1.181 44 A CA 2.846 54.134 52.037 -1.250 0.000 0.623 44 A CB -0.917 17.582 19.000 -0.836 0.000 0.818 44 A HN 0.435 nan 8.150 nan 0.000 0.443 45 K N -0.814 119.386 120.400 -0.335 0.000 2.026 45 K HA -0.200 4.120 4.320 0.000 0.000 0.208 45 K C 1.979 178.421 176.600 -0.263 0.000 1.048 45 K CA 1.787 57.924 56.287 -0.250 0.000 0.929 45 K CB -1.292 31.074 32.500 -0.224 0.000 0.713 45 K HN 0.780 nan 8.250 nan 0.000 0.439 46 H N -0.865 118.109 119.070 -0.160 0.000 2.423 46 H HA -0.010 4.546 4.556 0.000 0.000 0.297 46 H C 2.120 177.399 175.328 -0.081 0.000 1.075 46 H CA 1.568 57.558 56.048 -0.097 0.000 1.342 46 H CB -0.146 29.572 29.762 -0.073 0.000 1.395 46 H HN 0.542 nan 8.280 nan 0.000 0.530 47 C N -0.317 118.966 119.300 -0.028 0.000 2.673 47 C HA 0.255 4.715 4.460 0.000 0.000 0.264 47 C C 1.560 176.581 174.990 0.051 0.000 1.304 47 C CA 0.572 59.619 59.018 0.048 0.000 1.727 47 C CB -0.460 27.398 27.740 0.196 0.000 1.932 47 C HN 0.789 nan 8.230 nan 0.000 0.563 48 G N 1.714 110.461 108.800 -0.089 0.000 2.289 48 G HA2 -0.209 3.751 3.960 0.000 0.000 0.280 48 G HA3 -0.209 3.751 3.960 0.000 0.000 0.280 48 G C -0.370 174.588 174.900 0.096 0.000 1.089 48 G CA 0.429 45.517 45.100 -0.020 0.000 0.939 48 G HN 0.762 nan 8.290 nan 0.000 0.499 49 F N -1.904 118.080 119.950 0.056 0.000 2.613 49 F HA 0.898 5.425 4.527 0.000 0.000 0.314 49 F C -0.262 175.625 175.800 0.145 0.000 1.075 49 F CA -2.002 56.043 58.000 0.076 0.000 0.945 49 F CB 1.023 40.060 39.000 0.062 0.000 1.310 49 F HN 0.084 nan 8.300 nan 0.000 0.467 50 K N 1.246 121.905 120.400 0.432 0.000 2.098 50 K HA 0.691 5.011 4.320 0.000 0.000 0.261 50 K C -1.360 175.522 176.600 0.470 0.000 0.987 50 K CA -0.499 55.972 56.287 0.306 0.000 0.916 50 K CB 1.567 34.139 32.500 0.121 0.000 1.039 50 K HN 0.838 nan 8.250 nan 0.000 0.455 51 Y N -1.739 118.682 120.300 0.203 0.000 2.625 51 Y HA 0.668 5.218 4.550 0.000 0.000 0.338 51 Y C -0.806 175.155 175.900 0.100 0.000 1.123 51 Y CA -1.514 56.693 58.100 0.179 0.000 1.046 51 Y CB 1.548 40.182 38.460 0.290 0.000 1.299 51 Y HN 0.522 nan 8.280 nan 0.000 0.464 52 K N 2.672 123.167 120.400 0.157 0.000 2.463 52 K HA 0.559 4.879 4.320 0.000 0.000 0.255 52 K C -1.873 174.824 176.600 0.161 0.000 0.942 52 K CA -0.582 55.748 56.287 0.072 0.000 0.814 52 K CB 1.255 33.781 32.500 0.043 0.000 1.122 52 K HN 0.899 nan 8.250 nan 0.000 0.425 53 L N 3.941 125.264 121.223 0.167 0.000 2.331 53 L HA 0.305 4.645 4.340 0.000 0.000 0.278 53 L C 0.263 177.152 176.870 0.032 0.000 1.106 53 L CA -0.201 54.704 54.840 0.109 0.000 0.824 53 L CB 1.178 43.291 42.059 0.090 0.000 1.142 53 L HN 0.797 nan 8.230 nan 0.000 0.443 54 T N 0.717 115.251 114.554 -0.034 0.000 2.900 54 T HA 0.581 4.931 4.350 0.000 0.000 0.295 54 T C -0.481 174.155 174.700 -0.106 0.000 1.044 54 T CA -0.868 61.209 62.100 -0.038 0.000 0.995 54 T CB 1.861 70.726 68.868 -0.005 0.000 1.072 54 T HN 0.150 nan 8.240 nan 0.000 0.473 55 I N 3.103 123.617 120.570 -0.093 0.000 2.342 55 I HA 0.249 4.419 4.170 0.000 0.000 0.291 55 I C 1.055 177.129 176.117 -0.071 0.000 1.010 55 I CA -1.150 60.083 61.300 -0.112 0.000 1.308 55 I CB 1.143 39.094 38.000 -0.081 0.000 1.400 55 I HN 0.711 nan 8.210 nan 0.000 0.488 56 V N 7.831 127.690 119.914 -0.091 0.000 2.625 56 V HA -0.032 4.088 4.120 0.000 0.000 0.305 56 V C 1.685 177.755 176.094 -0.040 0.000 1.055 56 V CA 1.057 63.317 62.300 -0.068 0.000 1.209 56 V CB 0.801 32.565 31.823 -0.098 0.000 0.877 56 V HN 1.050 nan 8.190 nan 0.000 0.489 57 G N 5.217 114.007 108.800 -0.017 0.000 2.505 57 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 57 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 57 G C 0.856 175.755 174.900 -0.001 0.000 1.145 57 G CA 1.032 46.129 45.100 -0.004 0.000 0.761 57 G HN 1.054 nan 8.290 nan 0.000 0.571 58 D N -0.839 119.562 120.400 0.002 0.000 2.340 58 D HA 0.250 4.890 4.640 0.000 0.000 0.217 58 D C 1.610 177.911 176.300 0.002 0.000 1.081 58 D CA 0.326 54.331 54.000 0.009 0.000 0.842 58 D CB -0.655 40.159 40.800 0.024 0.000 0.934 58 D HN 0.500 nan 8.370 nan 0.000 0.511 59 G N 0.469 109.254 108.800 -0.025 0.000 2.258 59 G HA2 -0.347 3.613 3.960 0.000 0.000 0.274 59 G HA3 -0.347 3.613 3.960 0.000 0.000 0.274 59 G C 0.063 174.928 174.900 -0.057 0.000 1.021 59 G CA 0.649 45.720 45.100 -0.049 0.000 0.798 59 G HN 0.496 nan 8.290 nan 0.000 0.507 60 K N -1.966 118.406 120.400 -0.048 0.000 2.238 60 K HA 0.615 4.935 4.320 0.000 0.000 0.239 60 K C 0.604 177.167 176.600 -0.062 0.000 0.987 60 K CA -1.086 55.207 56.287 0.010 0.000 0.857 60 K CB 1.108 33.658 32.500 0.084 0.000 1.154 60 K HN -0.005 nan 8.250 nan 0.000 0.439 61 Y N 0.214 120.546 120.300 0.053 0.000 2.201 61 Y HA 0.140 4.690 4.550 0.000 0.000 0.292 61 Y C 1.050 177.005 175.900 0.091 0.000 1.119 61 Y CA 0.886 59.016 58.100 0.050 0.000 1.127 61 Y CB 0.627 39.112 38.460 0.042 0.000 1.019 61 Y HN 0.766 nan 8.280 nan 0.000 0.514 62 G N -0.582 108.395 108.800 0.295 0.000 2.163 62 G HA2 0.491 4.451 3.960 0.000 0.000 0.191 62 G HA3 0.491 4.451 3.960 0.000 0.000 0.191 62 G C -1.708 173.417 174.900 0.375 0.000 1.517 62 G CA -0.416 44.874 45.100 0.317 0.000 1.024 62 G HN 0.415 nan 8.290 nan 0.000 0.664 63 A N 2.438 125.441 122.820 0.306 0.000 2.572 63 A HA 0.938 5.258 4.320 0.000 0.000 0.295 63 A C -0.328 177.091 177.584 -0.274 0.000 1.072 63 A CA -0.817 51.260 52.037 0.066 0.000 0.691 63 A CB 1.847 20.854 19.000 0.011 0.000 1.291 63 A HN 1.106 nan 8.150 nan 0.000 0.404 64 R N 1.580 121.573 120.500 -0.845 0.000 2.294 64 R HA 0.247 4.587 4.340 0.000 0.000 0.319 64 R C -1.044 174.961 176.300 -0.491 0.000 0.984 64 R CA -0.465 54.988 56.100 -1.078 0.000 0.861 64 R CB 0.811 30.030 30.300 -1.802 0.000 1.104 64 R HN 0.855 nan 8.270 nan 0.000 0.451 65 D N 3.617 123.831 120.400 -0.309 0.000 2.401 65 D HA -0.000 4.640 4.640 0.000 0.000 0.254 65 D C 0.823 177.026 176.300 -0.161 0.000 1.192 65 D CA 0.247 54.143 54.000 -0.173 0.000 0.885 65 D CB 1.483 42.223 40.800 -0.101 0.000 1.147 65 D HN 0.713 nan 8.370 nan 0.000 0.478 66 A N 3.801 126.546 122.820 -0.125 0.000 1.940 66 A HA -0.224 4.096 4.320 0.000 0.000 0.219 66 A C 1.927 179.471 177.584 -0.067 0.000 1.176 66 A CA 2.551 54.531 52.037 -0.095 0.000 0.631 66 A CB -0.732 18.228 19.000 -0.067 0.000 0.814 66 A HN 0.773 nan 8.150 nan 0.000 0.446 67 D N -1.318 119.049 120.400 -0.056 0.000 2.146 67 D HA -0.043 4.597 4.640 0.000 0.000 0.209 67 D C 2.181 178.460 176.300 -0.036 0.000 0.973 67 D CA 2.164 56.142 54.000 -0.038 0.000 0.860 67 D CB -1.248 nan 40.800 nan 0.000 1.015 67 D HN 0.645 nan 8.370 nan 0.000 0.465 68 T N -3.812 110.718 114.554 -0.040 0.000 3.023 68 T HA 0.269 4.620 4.350 0.000 0.000 0.266 68 T C 1.999 176.684 174.700 -0.026 0.000 1.093 68 T CA 2.836 64.918 62.100 -0.029 0.000 1.129 68 T CB -0.150 68.701 68.868 -0.028 0.000 0.899 68 T HN 1.425 nan 8.240 nan 0.000 0.491 69 K N 0.083 120.446 120.400 -0.062 0.000 3.446 69 K HA -0.126 4.194 4.320 0.000 0.000 0.312 69 K C 0.266 176.838 176.600 -0.047 0.000 1.329 69 K CA 1.332 57.575 56.287 -0.074 0.000 0.935 69 K CB -2.911 nan 32.500 nan 0.000 1.281 69 K HN 0.768 nan 8.250 nan 0.000 0.457 70 I N -0.144 120.410 120.570 -0.027 0.000 2.428 70 I HA 0.488 4.658 4.170 0.000 0.000 0.289 70 I C 0.731 176.888 176.117 0.066 0.000 1.019 70 I CA -0.914 60.450 61.300 0.107 0.000 1.351 70 I CB 1.021 39.052 38.000 0.051 0.000 1.412 70 I HN 0.354 nan 8.210 nan 0.000 0.513 71 W N 6.120 127.586 121.300 0.277 0.000 2.316 71 W HA 0.228 4.888 4.660 0.000 0.000 0.311 71 W C 0.372 177.013 176.519 0.203 0.000 1.217 71 W CA -0.143 57.307 57.345 0.176 0.000 1.199 71 W CB 0.721 30.216 29.460 0.058 0.000 1.202 71 W HN 0.515 nan 8.180 nan 0.000 0.528 72 N N 1.577 120.477 118.700 0.332 0.000 2.813 72 N HA 0.796 5.536 4.740 0.000 0.000 0.320 72 N C 0.567 176.207 175.510 0.217 0.000 1.315 72 N CA 0.021 53.206 53.050 0.227 0.000 0.871 72 N CB -0.043 38.521 38.487 0.127 0.000 1.241 72 N HN 0.684 nan 8.380 nan 0.000 0.602 73 G N -0.799 108.082 108.800 0.135 0.000 2.641 73 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 73 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 73 G C 0.628 175.565 174.900 0.062 0.000 1.315 73 G CA 0.507 45.660 45.100 0.088 0.000 0.907 73 G HN 0.672 nan 8.290 nan 0.000 0.572 74 M N -0.627 118.980 119.600 0.010 0.000 2.159 74 M HA -0.099 4.381 4.480 0.000 0.000 0.263 74 M C 2.792 179.076 176.300 -0.026 0.000 1.063 74 M CA 1.984 57.269 55.300 -0.026 0.000 1.110 74 M CB -0.531 32.031 32.600 -0.065 0.000 1.374 74 M HN 0.380 nan 8.290 nan 0.000 0.411 75 V N 0.281 120.199 119.914 0.006 0.000 2.343 75 V HA -0.208 3.912 4.120 0.000 0.000 0.247 75 V C 2.583 178.604 176.094 -0.122 0.000 1.051 75 V CA 2.209 64.447 62.300 -0.103 0.000 1.036 75 V CB -1.661 30.116 31.823 -0.077 0.000 0.654 75 V HN 0.631 nan 8.190 nan 0.000 0.451 76 G N -0.512 108.333 108.800 0.076 0.000 2.418 76 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 76 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 76 G C 1.438 176.406 174.900 0.113 0.000 1.158 76 G CA 0.792 45.991 45.100 0.164 0.000 0.771 76 G HN 0.579 nan 8.290 nan 0.000 0.545 77 E N 0.113 120.356 120.200 0.072 0.000 2.153 77 E HA -0.069 4.281 4.350 0.000 0.000 0.194 77 E C 2.544 179.127 176.600 -0.028 0.000 0.988 77 E CA 0.574 57.003 56.400 0.048 0.000 0.811 77 E CB -0.162 29.544 29.700 0.011 0.000 0.746 77 E HN 0.438 nan 8.360 nan 0.000 0.466 78 L N 0.340 121.496 121.223 -0.112 0.000 2.068 78 L HA -0.121 4.219 4.340 0.000 0.000 0.204 78 L C 2.530 179.257 176.870 -0.238 0.000 1.076 78 L CA 0.515 55.251 54.840 -0.174 0.000 0.753 78 L CB -0.434 41.487 42.059 -0.229 0.000 0.910 78 L HN -0.008 nan 8.230 nan 0.000 0.439 79 V N -0.807 118.885 119.914 -0.370 0.000 2.332 79 V HA -0.301 3.819 4.120 0.000 0.000 0.248 79 V C 1.831 177.598 176.094 -0.545 0.000 1.055 79 V CA 1.842 63.802 62.300 -0.565 0.000 1.038 79 V CB -0.633 30.668 31.823 -0.869 0.000 0.651 79 V HN 0.376 nan 8.190 nan 0.000 0.450 80 Y N 0.062 120.337 120.300 -0.042 0.000 2.468 80 Y HA 0.463 5.013 4.550 0.000 0.000 0.268 80 Y C 1.831 177.713 175.900 -0.030 0.000 1.177 80 Y CA 0.070 58.159 58.100 -0.019 0.000 1.265 80 Y CB -0.220 38.245 38.460 0.008 0.000 1.103 80 Y HN 0.300 nan 8.280 nan 0.000 0.522 81 G N 0.175 108.987 108.800 0.020 0.000 2.143 81 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 81 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 81 G C 1.279 176.185 174.900 0.011 0.000 0.991 81 G CA 0.472 45.571 45.100 -0.001 0.000 0.689 81 G HN 0.239 nan 8.290 nan 0.000 0.522 82 K N -0.281 120.138 120.400 0.032 0.000 2.366 82 K HA 0.478 4.798 4.320 0.000 0.000 0.198 82 K C 1.210 177.807 176.600 -0.005 0.000 1.044 82 K CA 1.276 57.577 56.287 0.023 0.000 0.973 82 K CB 0.177 32.704 32.500 0.045 0.000 0.767 82 K HN 1.180 nan 8.250 nan 0.000 0.475 83 A N 0.665 123.469 122.820 -0.027 0.000 2.515 83 A HA 0.452 4.772 4.320 0.000 0.000 0.296 83 A C -0.485 177.053 177.584 -0.077 0.000 1.094 83 A CA -0.668 51.341 52.037 -0.047 0.000 0.718 83 A CB 1.246 20.216 19.000 -0.051 0.000 1.307 83 A HN -0.072 nan 8.150 nan 0.000 0.408 84 D N -0.081 120.263 120.400 -0.092 0.000 2.355 84 D HA 0.224 4.864 4.640 0.000 0.000 0.206 84 D C 0.019 176.228 176.300 -0.152 0.000 1.010 84 D CA 1.100 55.022 54.000 -0.129 0.000 0.875 84 D CB 0.835 41.542 40.800 -0.155 0.000 0.966 84 D HN 0.477 nan 8.370 nan 0.000 0.512 85 I N -0.292 120.198 120.570 -0.133 0.000 2.828 85 I HA 0.427 4.597 4.170 0.000 0.000 0.295 85 I C -2.087 173.971 176.117 -0.097 0.000 1.459 85 I CA -0.795 60.429 61.300 -0.127 0.000 1.015 85 I CB 2.077 39.993 38.000 -0.140 0.000 1.345 85 I HN -0.198 nan 8.210 nan 0.000 0.449 86 A N 7.853 130.620 122.820 -0.089 0.000 2.304 86 A HA 0.809 5.129 4.320 0.000 0.000 0.314 86 A C -1.096 176.469 177.584 -0.031 0.000 1.187 86 A CA -0.401 51.596 52.037 -0.067 0.000 0.810 86 A CB 0.692 19.648 19.000 -0.072 0.000 1.183 86 A HN 0.559 nan 8.150 nan 0.000 0.487 87 I N 2.580 123.121 120.570 -0.048 0.000 2.464 87 I HA 0.608 4.778 4.170 0.000 0.000 0.277 87 I C 0.219 176.303 176.117 -0.055 0.000 1.040 87 I CA 0.081 61.349 61.300 -0.053 0.000 1.153 87 I CB 1.264 39.197 38.000 -0.111 0.000 1.274 87 I HN 0.809 nan 8.210 nan 0.000 0.469 88 A N 7.528 130.350 122.820 0.002 0.000 2.511 88 A HA 0.716 5.036 4.320 0.000 0.000 0.293 88 A C -2.812 174.706 177.584 -0.109 0.000 1.098 88 A CA -0.914 51.080 52.037 -0.072 0.000 0.643 88 A CB 1.259 20.182 19.000 -0.127 0.000 1.302 88 A HN 0.336 nan 8.150 nan 0.000 0.446 89 P HA 0.285 nan 4.420 nan 0.000 0.230 89 P C -0.899 175.862 177.300 -0.899 0.000 1.791 89 P CA 0.226 62.556 63.100 -1.284 0.000 1.020 89 P CB -0.375 30.345 31.700 -1.634 0.000 1.977 90 L N 2.405 123.413 121.223 -0.358 0.000 2.257 90 L HA 0.328 4.668 4.340 0.000 0.000 0.290 90 L C 0.119 177.023 176.870 0.057 0.000 1.044 90 L CA 0.031 54.886 54.840 0.025 0.000 0.810 90 L CB 0.916 43.118 42.059 0.238 0.000 1.193 90 L HN -0.026 nan 8.230 nan 0.000 0.425 91 T N 6.233 120.818 114.554 0.052 0.000 2.888 91 T HA 0.297 4.647 4.350 0.000 0.000 0.301 91 T C 0.533 175.064 174.700 -0.281 0.000 1.001 91 T CA 0.094 62.194 62.100 -0.001 0.000 1.147 91 T CB 0.010 68.865 68.868 -0.022 0.000 0.931 91 T HN 0.395 nan 8.240 nan 0.000 0.541 92 I N 4.414 124.654 120.570 -0.550 0.000 2.436 92 I HA 0.215 4.385 4.170 0.000 0.000 0.289 92 I C 1.101 176.943 176.117 -0.459 0.000 1.083 92 I CA -0.031 60.659 61.300 -1.017 0.000 1.372 92 I CB 0.196 37.706 38.000 -0.817 0.000 1.408 92 I HN 0.723 nan 8.210 nan 0.000 0.516 93 T N 2.864 117.246 114.554 -0.287 0.000 2.906 93 T HA 0.329 4.679 4.350 0.000 0.000 0.295 93 T C 0.496 175.209 174.700 0.022 0.000 1.075 93 T CA -0.896 61.161 62.100 -0.072 0.000 1.005 93 T CB 1.835 70.712 68.868 0.014 0.000 1.136 93 T HN 0.358 nan 8.240 nan 0.000 0.498 94 L N 2.690 123.928 121.223 0.026 0.000 1.970 94 L HA -0.054 4.286 4.340 0.000 0.000 0.212 94 L C 2.737 179.667 176.870 0.099 0.000 1.071 94 L CA 2.745 57.615 54.840 0.051 0.000 0.751 94 L CB -1.137 40.941 42.059 0.031 0.000 0.889 94 L HN 0.806 nan 8.230 nan 0.000 0.432 95 V N -2.033 117.958 119.914 0.129 0.000 2.392 95 V HA -0.277 3.843 4.120 0.000 0.000 0.249 95 V C 2.581 178.825 176.094 0.250 0.000 1.059 95 V CA 2.113 64.541 62.300 0.214 0.000 1.051 95 V CB -1.133 30.845 31.823 0.258 0.000 0.658 95 V HN 0.516 nan 8.190 nan 0.000 0.455 96 R N 0.325 120.958 120.500 0.222 0.000 2.090 96 R HA -0.068 4.272 4.340 0.000 0.000 0.228 96 R C 2.419 178.756 176.300 0.062 0.000 1.110 96 R CA 1.498 57.658 56.100 0.100 0.000 0.973 96 R CB -0.359 30.132 30.300 0.318 0.000 0.869 96 R HN 0.621 nan 8.270 nan 0.000 0.440 97 E N 1.187 121.516 120.200 0.214 0.000 2.265 97 E HA -0.178 4.172 4.350 0.000 0.000 0.196 97 E C 1.222 177.841 176.600 0.032 0.000 0.996 97 E CA 1.116 57.620 56.400 0.173 0.000 0.832 97 E CB 0.162 29.972 29.700 0.183 0.000 0.756 97 E HN 0.327 nan 8.360 nan 0.000 0.491 98 E N -0.890 119.324 120.200 0.023 0.000 2.285 98 E HA -0.098 4.253 4.350 0.000 0.000 0.194 98 E C 1.759 178.320 176.600 -0.064 0.000 0.997 98 E CA 1.141 57.544 56.400 0.005 0.000 0.845 98 E CB 0.421 30.157 29.700 0.060 0.000 0.782 98 E HN 0.365 nan 8.360 nan 0.000 0.491 99 V N -1.575 118.231 119.914 -0.179 0.000 3.570 99 V HA 0.272 4.393 4.120 0.000 0.000 0.257 99 V C 0.743 176.617 176.094 -0.366 0.000 1.272 99 V CA -0.259 61.853 62.300 -0.314 0.000 1.079 99 V CB -0.207 31.259 31.823 -0.595 0.000 0.829 99 V HN 0.110 nan 8.190 nan 0.000 0.454 100 I N -2.737 117.614 120.570 -0.366 0.000 3.174 100 I HA 0.736 4.906 4.170 0.000 0.000 0.313 100 I C -1.620 174.293 176.117 -0.340 0.000 1.155 100 I CA -0.845 60.218 61.300 -0.394 0.000 0.977 100 I CB 2.202 39.878 38.000 -0.540 0.000 1.248 100 I HN -0.194 nan 8.210 nan 0.000 0.453 101 D N 1.920 122.123 120.400 -0.328 0.000 2.163 101 D HA 0.548 5.188 4.640 0.000 0.000 0.248 101 D C -1.302 174.823 176.300 -0.291 0.000 1.035 101 D CA 0.254 54.128 54.000 -0.209 0.000 0.872 101 D CB 1.898 42.625 40.800 -0.121 0.000 1.183 101 D HN 0.277 nan 8.370 nan 0.000 0.445 102 F N 0.549 120.481 119.950 -0.031 0.000 2.508 102 F HA 0.252 4.779 4.527 0.000 0.000 0.325 102 F C 1.124 176.932 175.800 0.012 0.000 1.090 102 F CA -0.782 57.215 58.000 -0.004 0.000 0.945 102 F CB 1.509 40.506 39.000 -0.005 0.000 1.156 102 F HN 0.139 nan 8.300 nan 0.000 0.463 103 S N 2.246 118.105 115.700 0.265 0.000 2.634 103 S HA 0.410 4.880 4.470 0.000 0.000 0.261 103 S C -0.021 174.676 174.600 0.161 0.000 1.271 103 S CA -1.028 57.276 58.200 0.174 0.000 0.985 103 S CB 0.633 63.939 63.200 0.176 0.000 0.968 103 S HN 0.381 nan 8.310 nan 0.000 0.568 104 K N 1.787 122.251 120.400 0.106 0.000 2.336 104 K HA 0.271 4.591 4.320 0.000 0.000 0.262 104 K C -2.290 174.354 176.600 0.074 0.000 0.992 104 K CA -1.754 54.570 56.287 0.062 0.000 0.927 104 K CB -0.450 32.076 32.500 0.043 0.000 0.956 104 K HN 0.547 nan 8.250 nan 0.000 0.495 105 P HA -0.003 nan 4.420 nan 0.000 0.268 105 P C 0.070 177.384 177.300 0.023 0.000 1.205 105 P CA 0.098 63.155 63.100 -0.072 0.000 0.771 105 P CB 0.165 31.763 31.700 -0.171 0.000 0.858 106 F N 0.720 120.721 119.950 0.084 0.000 2.721 106 F HA 0.522 5.049 4.527 0.000 0.000 0.301 106 F C 0.504 176.378 175.800 0.123 0.000 1.096 106 F CA -0.513 57.557 58.000 0.116 0.000 1.308 106 F CB 0.208 39.312 39.000 0.173 0.000 1.086 106 F HN 0.121 nan 8.300 nan 0.000 0.587 107 M N 0.734 120.148 119.600 -0.310 0.000 2.365 107 M HA 0.505 4.986 4.480 0.000 0.000 0.287 107 M C -1.665 174.389 176.300 -0.410 0.000 1.154 107 M CA -0.291 54.849 55.300 -0.267 0.000 0.941 107 M CB 2.065 34.526 32.600 -0.231 0.000 1.704 107 M HN -0.108 nan 8.290 nan 0.000 0.479 108 S N 5.378 120.890 115.700 -0.313 0.000 2.475 108 S HA 0.888 5.358 4.470 0.000 0.000 0.298 108 S C -0.937 173.446 174.600 -0.362 0.000 1.119 108 S CA -0.792 57.216 58.200 -0.320 0.000 1.085 108 S CB 1.416 64.494 63.200 -0.203 0.000 1.028 108 S HN 0.595 nan 8.310 nan 0.000 0.489 109 L N -0.239 120.747 121.223 -0.395 0.000 2.828 109 L HA 1.048 5.388 4.340 0.000 0.000 0.264 109 L C -0.389 176.301 176.870 -0.300 0.000 1.106 109 L CA -0.797 53.832 54.840 -0.352 0.000 0.955 109 L CB 0.862 42.640 42.059 -0.468 0.000 1.558 109 L HN 0.780 nan 8.230 nan 0.000 0.386 110 G N -0.308 108.337 108.800 -0.258 0.000 2.646 110 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 110 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 110 G C -1.403 173.339 174.900 -0.263 0.000 1.445 110 G CA -0.802 44.134 45.100 -0.273 0.000 0.814 110 G HN 0.635 nan 8.290 nan 0.000 0.495 111 I N 1.515 121.865 120.570 -0.366 0.000 2.692 111 I HA 0.356 4.527 4.170 0.000 0.000 0.284 111 I C 0.896 176.882 176.117 -0.219 0.000 1.159 111 I CA 0.355 61.459 61.300 -0.328 0.000 1.423 111 I CB 1.220 38.892 38.000 -0.548 0.000 1.380 111 I HN 0.625 nan 8.210 nan 0.000 0.580 112 S N 6.077 121.701 115.700 -0.127 0.000 2.685 112 S HA 0.699 5.169 4.470 0.000 0.000 0.282 112 S C -0.794 173.781 174.600 -0.041 0.000 1.159 112 S CA -0.977 57.181 58.200 -0.069 0.000 0.833 112 S CB 1.703 64.883 63.200 -0.034 0.000 1.151 112 S HN 0.392 nan 8.310 nan 0.000 0.485 113 I N 1.587 122.146 120.570 -0.017 0.000 2.354 113 I HA 0.417 4.587 4.170 0.000 0.000 0.292 113 I C -0.277 175.854 176.117 0.023 0.000 0.989 113 I CA -0.496 60.797 61.300 -0.012 0.000 1.188 113 I CB 1.685 39.670 38.000 -0.024 0.000 1.342 113 I HN 0.639 nan 8.210 nan 0.000 0.457 114 M N 8.520 128.153 119.600 0.054 0.000 2.294 114 M HA 0.650 5.130 4.480 0.000 0.000 0.335 114 M C -1.193 175.159 176.300 0.086 0.000 1.079 114 M CA -0.525 54.837 55.300 0.102 0.000 0.982 114 M CB 1.502 34.219 32.600 0.195 0.000 1.651 114 M HN 0.632 nan 8.290 nan 0.000 0.437 115 I N 0.960 121.572 120.570 0.069 0.000 2.934 115 I HA 0.651 4.821 4.170 0.000 0.000 0.306 115 I C -1.143 175.012 176.117 0.063 0.000 1.110 115 I CA -1.211 60.122 61.300 0.055 0.000 1.019 115 I CB 1.884 39.901 38.000 0.029 0.000 1.227 115 I HN 0.601 nan 8.210 nan 0.000 0.434 116 K N 3.076 123.514 120.400 0.063 0.000 2.298 116 K HA 0.267 4.587 4.320 0.000 0.000 0.280 116 K C -0.491 176.134 176.600 0.041 0.000 1.032 116 K CA -0.050 56.271 56.287 0.057 0.000 0.958 116 K CB 0.723 33.259 32.500 0.061 0.000 0.978 116 K HN 0.573 nan 8.250 nan 0.000 0.472 117 K N 2.396 122.818 120.400 0.035 0.000 2.511 117 K HA 0.046 4.366 4.320 0.000 0.000 0.280 117 K C 0.767 177.382 176.600 0.024 0.000 1.008 117 K CA 1.294 57.598 56.287 0.027 0.000 1.050 117 K CB 0.128 32.642 32.500 0.024 0.000 0.889 117 K HN 0.927 nan 8.250 nan 0.000 0.484 118 G N 2.122 110.934 108.800 0.020 0.000 2.213 118 G HA2 -0.244 3.716 3.960 0.000 0.000 0.226 118 G HA3 -0.244 3.716 3.960 0.000 0.000 0.226 118 G C 0.223 175.133 174.900 0.016 0.000 0.992 118 G CA -0.043 45.067 45.100 0.017 0.000 0.632 118 G HN 0.582 nan 8.290 nan 0.000 0.511 119 T N 3.386 117.951 114.554 0.019 0.000 2.867 119 T HA 0.423 4.774 4.350 0.000 0.000 0.297 119 T C -1.891 172.812 174.700 0.006 0.000 0.989 119 T CA 0.172 62.281 62.100 0.016 0.000 1.159 119 T CB 1.304 70.183 68.868 0.019 0.000 0.928 119 T HN 0.105 nan 8.240 nan 0.000 0.538 120 P HA 0.286 nan 4.420 nan 0.000 0.231 120 P C -0.821 176.471 177.300 -0.012 0.000 1.756 120 P CA 0.028 63.126 63.100 -0.003 0.000 0.990 120 P CB -0.241 31.458 31.700 -0.002 0.000 1.973 121 I N 0.788 121.349 120.570 -0.015 0.000 2.607 121 I HA 0.291 4.461 4.170 0.000 0.000 0.290 121 I C 0.917 177.021 176.117 -0.021 0.000 1.129 121 I CA -0.674 60.608 61.300 -0.029 0.000 1.042 121 I CB 1.941 39.913 38.000 -0.048 0.000 1.242 121 I HN 0.043 nan 8.210 nan 0.000 0.421 122 E N 3.335 123.523 120.200 -0.021 0.000 2.606 122 E HA 0.395 4.745 4.350 0.000 0.000 0.224 122 E C 0.363 176.958 176.600 -0.008 0.000 0.930 122 E CA 0.608 57.002 56.400 -0.010 0.000 1.125 122 E CB 0.818 30.515 29.700 -0.005 0.000 1.123 122 E HN 0.711 nan 8.360 nan 0.000 0.522 123 S N -2.902 112.788 115.700 -0.016 0.000 2.615 123 S HA 0.714 5.184 4.470 0.000 0.000 0.269 123 S C 1.319 175.914 174.600 -0.010 0.000 1.161 123 S CA 0.077 58.278 58.200 0.002 0.000 0.817 123 S CB 1.135 64.343 63.200 0.014 0.000 1.131 123 S HN 0.852 nan 8.310 nan 0.000 0.467 124 A N 0.640 123.491 122.820 0.052 0.000 1.930 124 A HA 0.202 4.522 4.320 0.000 0.000 0.217 124 A C 2.259 179.869 177.584 0.044 0.000 1.175 124 A CA 2.120 54.208 52.037 0.084 0.000 0.627 124 A CB -1.929 17.277 19.000 0.344 0.000 0.815 124 A HN 1.365 nan 8.150 nan 0.000 0.443 125 E N 0.380 120.611 120.200 0.051 0.000 2.085 125 E HA -0.285 4.065 4.350 0.000 0.000 0.194 125 E C 1.632 178.219 176.600 -0.021 0.000 0.994 125 E CA 1.713 58.121 56.400 0.013 0.000 0.801 125 E CB -0.940 28.762 29.700 0.003 0.000 0.743 125 E HN 0.641 nan 8.360 nan 0.000 0.453 126 D N 0.160 120.538 120.400 -0.036 0.000 2.104 126 D HA -0.087 4.553 4.640 0.000 0.000 0.194 126 D C 2.096 178.337 176.300 -0.098 0.000 0.994 126 D CA 1.053 55.020 54.000 -0.054 0.000 0.830 126 D CB -0.286 40.484 40.800 -0.050 0.000 0.959 126 D HN 0.434 nan 8.370 nan 0.000 0.452 127 L N 0.835 121.950 121.223 -0.181 0.000 2.046 127 L HA -0.181 4.159 4.340 0.000 0.000 0.208 127 L C 2.528 179.245 176.870 -0.255 0.000 1.077 127 L CA 1.453 56.074 54.840 -0.364 0.000 0.747 127 L CB -0.539 41.046 42.059 -0.790 0.000 0.896 127 L HN 0.091 nan 8.230 nan 0.000 0.432 128 S N -0.740 114.880 115.700 -0.135 0.000 2.447 128 S HA -0.184 4.286 4.470 0.000 0.000 0.233 128 S C 1.764 176.370 174.600 0.011 0.000 1.006 128 S CA 0.846 59.054 58.200 0.013 0.000 0.957 128 S CB -0.250 62.990 63.200 0.068 0.000 0.773 128 S HN 0.361 nan 8.310 nan 0.000 0.507 129 K N 0.955 121.344 120.400 -0.018 0.000 2.437 129 K HA 0.145 4.465 4.320 0.000 0.000 0.198 129 K C 0.159 176.746 176.600 -0.022 0.000 1.024 129 K CA -0.009 56.270 56.287 -0.014 0.000 1.148 129 K CB 0.220 32.711 32.500 -0.015 0.000 0.860 129 K HN 0.723 nan 8.250 nan 0.000 0.515 130 Q N -2.724 117.056 119.800 -0.033 0.000 2.553 130 Q HA 0.337 4.677 4.340 0.000 0.000 0.293 130 Q C -0.005 175.955 176.000 -0.066 0.000 1.038 130 Q CA -0.834 54.946 55.803 -0.038 0.000 0.777 130 Q CB 1.377 30.094 28.738 -0.034 0.000 1.487 130 Q HN -0.182 nan 8.270 nan 0.000 0.426 131 T N -1.227 113.289 114.554 -0.064 0.000 2.986 131 T HA 0.185 4.535 4.350 0.000 0.000 0.264 131 T C 1.404 176.068 174.700 -0.059 0.000 0.964 131 T CA 0.561 62.602 62.100 -0.099 0.000 0.895 131 T CB 0.318 69.148 68.868 -0.062 0.000 1.163 131 T HN 0.659 nan 8.240 nan 0.000 0.517 132 E N 1.647 121.831 120.200 -0.027 0.000 2.077 132 E HA 0.067 4.417 4.350 0.000 0.000 0.193 132 E C 0.825 177.433 176.600 0.014 0.000 0.989 132 E CA 0.791 57.189 56.400 -0.003 0.000 0.800 132 E CB -0.542 29.159 29.700 0.001 0.000 0.746 132 E HN 0.640 nan 8.360 nan 0.000 0.452 133 I N 0.739 121.319 120.570 0.017 0.000 2.321 133 I HA 0.542 4.712 4.170 0.000 0.000 0.291 133 I C 0.403 176.575 176.117 0.092 0.000 0.998 133 I CA -0.913 60.421 61.300 0.056 0.000 1.227 133 I CB 1.701 39.727 38.000 0.044 0.000 1.368 133 I HN 0.341 nan 8.210 nan 0.000 0.466 134 A N 6.872 129.766 122.820 0.122 0.000 2.304 134 A HA 0.741 5.061 4.320 0.000 0.000 0.271 134 A C -0.974 176.682 177.584 0.119 0.000 1.091 134 A CA -0.071 52.047 52.037 0.135 0.000 0.812 134 A CB 0.500 19.652 19.000 0.252 0.000 1.056 134 A HN 0.708 nan 8.150 nan 0.000 0.489 135 Y N -2.207 118.113 120.300 0.033 0.000 2.552 135 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 135 Y C -0.025 175.815 175.900 -0.099 0.000 1.094 135 Y CA -0.562 57.383 58.100 -0.258 0.000 1.028 135 Y CB 0.711 39.050 38.460 -0.202 0.000 1.321 135 Y HN 1.093 nan 8.280 nan 0.000 0.456 136 G N 0.088 108.878 108.800 -0.018 0.000 2.782 136 G HA2 0.685 4.645 3.960 0.000 0.000 0.304 136 G HA3 0.685 4.645 3.960 0.000 0.000 0.304 136 G C -1.234 173.790 174.900 0.207 0.000 1.315 136 G CA -0.415 44.708 45.100 0.038 0.000 0.791 136 G HN 1.223 nan 8.290 nan 0.000 0.519 137 T N -2.758 112.013 114.554 0.361 0.000 2.804 137 T HA 0.637 4.987 4.350 0.000 0.000 0.290 137 T C -0.840 174.199 174.700 0.566 0.000 1.099 137 T CA -0.640 61.660 62.100 0.333 0.000 1.011 137 T CB 1.442 70.531 68.868 0.369 0.000 1.291 137 T HN 0.994 nan 8.240 nan 0.000 0.523 138 L N 1.818 123.279 121.223 0.395 0.000 2.455 138 L HA 0.311 4.651 4.340 0.000 0.000 0.272 138 L C 1.311 178.372 176.870 0.317 0.000 1.174 138 L CA 0.372 55.448 54.840 0.392 0.000 0.869 138 L CB 0.357 42.578 42.059 0.270 0.000 1.130 138 L HN 0.893 nan 8.230 nan 0.000 0.474 139 D N 1.167 121.739 120.400 0.286 0.000 2.263 139 D HA -0.101 4.539 4.640 0.000 0.000 0.208 139 D C 0.329 176.646 176.300 0.028 0.000 0.971 139 D CA 1.347 55.429 54.000 0.137 0.000 0.867 139 D CB 0.402 41.294 40.800 0.154 0.000 0.929 139 D HN 0.574 nan 8.370 nan 0.000 0.492 140 S N -0.696 115.058 115.700 0.090 0.000 2.665 140 S HA 0.582 5.052 4.470 0.000 0.000 0.235 140 S C 0.108 174.766 174.600 0.096 0.000 1.084 140 S CA -0.369 57.873 58.200 0.070 0.000 1.151 140 S CB 1.274 64.525 63.200 0.085 0.000 1.151 140 S HN 0.313 nan 8.310 nan 0.000 0.461 141 G N 1.296 110.131 108.800 0.059 0.000 3.222 141 G HA2 0.506 4.466 3.960 0.000 0.000 0.263 141 G HA3 0.506 4.466 3.960 0.000 0.000 0.263 141 G C 0.755 175.656 174.900 0.001 0.000 1.312 141 G CA -0.050 45.057 45.100 0.013 0.000 0.934 141 G HN 0.273 nan 8.290 nan 0.000 0.577 142 S N -1.114 114.563 115.700 -0.037 0.000 2.423 142 S HA -0.087 4.383 4.470 0.000 0.000 0.231 142 S C 2.012 176.614 174.600 0.003 0.000 1.014 142 S CA 2.126 60.315 58.200 -0.019 0.000 0.965 142 S CB -0.496 62.677 63.200 -0.046 0.000 0.785 142 S HN 0.439 nan 8.310 nan 0.000 0.495 143 T N 2.345 116.902 114.554 0.004 0.000 2.737 143 T HA -0.043 4.307 4.350 0.000 0.000 0.265 143 T C 1.757 176.610 174.700 0.256 0.000 1.038 143 T CA 1.596 63.740 62.100 0.075 0.000 1.144 143 T CB -0.299 68.609 68.868 0.068 0.000 0.866 143 T HN 0.557 nan 8.240 nan 0.000 0.434 144 K N 0.773 121.305 120.400 0.219 0.000 2.057 144 K HA -0.174 4.146 4.320 0.000 0.000 0.207 144 K C 2.351 178.986 176.600 0.059 0.000 1.049 144 K CA 1.531 57.969 56.287 0.252 0.000 0.931 144 K CB -0.085 32.470 32.500 0.091 0.000 0.714 144 K HN 0.104 nan 8.250 nan 0.000 0.440 145 E N 0.295 120.482 120.200 -0.020 0.000 2.118 145 E HA -0.204 4.146 4.350 0.000 0.000 0.195 145 E C 1.625 178.127 176.600 -0.163 0.000 0.992 145 E CA 1.227 57.551 56.400 -0.127 0.000 0.804 145 E CB -0.397 29.265 29.700 -0.063 0.000 0.741 145 E HN 0.390 nan 8.360 nan 0.000 0.458 146 F N -0.310 119.507 119.950 -0.221 0.000 2.095 146 F HA -0.194 4.333 4.527 0.000 0.000 0.298 146 F C 1.667 177.221 175.800 -0.409 0.000 1.104 146 F CA 1.579 59.376 58.000 -0.340 0.000 1.232 146 F CB -0.426 38.290 39.000 -0.474 0.000 0.987 146 F HN 0.053 nan 8.300 nan 0.000 0.475 147 F N 0.408 120.232 119.950 -0.209 0.000 2.206 147 F HA -0.018 4.509 4.527 0.000 0.000 0.298 147 F C 2.640 178.020 175.800 -0.701 0.000 1.090 147 F CA 1.527 59.380 58.000 -0.246 0.000 1.323 147 F CB -0.806 38.335 39.000 0.234 0.000 1.028 147 F HN -0.109 nan 8.300 nan 0.000 0.492 148 R N 0.329 120.201 120.500 -1.046 0.000 2.115 148 R HA -0.067 4.273 4.340 0.000 0.000 0.230 148 R C 1.980 177.822 176.300 -0.763 0.000 1.111 148 R CA 1.200 56.313 56.100 -1.645 0.000 0.976 148 R CB 0.026 29.555 30.300 -1.285 0.000 0.870 148 R HN -0.017 nan 8.270 nan 0.000 0.445 149 R N 0.079 120.267 120.500 -0.520 0.000 2.254 149 R HA 0.134 4.474 4.340 0.000 0.000 0.195 149 R C 0.618 176.729 176.300 -0.314 0.000 0.957 149 R CA 0.210 56.107 56.100 -0.337 0.000 1.024 149 R CB -0.087 30.056 30.300 -0.262 0.000 0.952 149 R HN 0.068 nan 8.270 nan 0.000 0.484 150 S N 1.235 116.674 115.700 -0.435 0.000 2.549 150 S HA -0.002 4.468 4.470 0.000 0.000 0.286 150 S C 0.883 175.399 174.600 -0.141 0.000 1.314 150 S CA 0.075 58.057 58.200 -0.363 0.000 1.062 150 S CB 0.803 63.690 63.200 -0.523 0.000 0.865 150 S HN 0.047 nan 8.310 nan 0.000 0.498 151 K N 3.786 124.129 120.400 -0.095 0.000 2.358 151 K HA 0.327 4.647 4.320 0.000 0.000 0.200 151 K C 0.320 176.899 176.600 -0.036 0.000 1.030 151 K CA -0.173 56.088 56.287 -0.043 0.000 1.097 151 K CB -0.205 32.270 32.500 -0.041 0.000 0.862 151 K HN 0.737 nan 8.250 nan 0.000 0.534 152 I N 1.490 122.031 120.570 -0.048 0.000 2.533 152 I HA 0.085 4.255 4.170 0.000 0.000 0.284 152 I C 1.905 177.946 176.117 -0.126 0.000 1.109 152 I CA -0.168 61.057 61.300 -0.124 0.000 1.412 152 I CB 1.102 38.956 38.000 -0.244 0.000 1.396 152 I HN 0.186 nan 8.210 nan 0.000 0.543 153 A N 6.658 129.408 122.820 -0.117 0.000 1.882 153 A HA -0.202 4.118 4.320 0.000 0.000 0.220 153 A C 2.179 179.734 177.584 -0.048 0.000 1.253 153 A CA 2.373 54.372 52.037 -0.063 0.000 0.664 153 A CB -0.908 18.053 19.000 -0.065 0.000 0.838 153 A HN 0.626 nan 8.150 nan 0.000 0.460 154 V N -0.984 118.831 119.914 -0.165 0.000 2.287 154 V HA -0.263 3.857 4.120 0.000 0.000 0.248 154 V C 2.401 178.599 176.094 0.173 0.000 1.053 154 V CA 2.297 64.549 62.300 -0.080 0.000 1.027 154 V CB -1.050 30.646 31.823 -0.212 0.000 0.646 154 V HN 0.562 nan 8.190 nan 0.000 0.447 155 F N 0.502 120.577 119.950 0.209 0.000 2.259 155 F HA -0.050 4.477 4.527 0.000 0.000 0.298 155 F C 2.204 178.225 175.800 0.369 0.000 1.088 155 F CA 1.154 59.366 58.000 0.354 0.000 1.358 155 F CB -1.111 37.995 39.000 0.177 0.000 1.040 155 F HN 0.290 nan 8.300 nan 0.000 0.505 156 D N 0.332 120.951 120.400 0.365 0.000 2.183 156 D HA -0.163 4.477 4.640 0.000 0.000 0.203 156 D C 2.199 178.707 176.300 0.346 0.000 0.969 156 D CA 1.067 55.263 54.000 0.326 0.000 0.842 156 D CB -0.041 40.867 40.800 0.179 0.000 0.957 156 D HN 0.184 nan 8.370 nan 0.000 0.484 157 K N -0.558 120.008 120.400 0.277 0.000 2.097 157 K HA -0.087 4.233 4.320 0.000 0.000 0.205 157 K C 2.094 178.883 176.600 0.314 0.000 1.050 157 K CA 0.906 57.334 56.287 0.236 0.000 0.938 157 K CB -0.033 32.566 32.500 0.166 0.000 0.718 157 K HN 0.170 nan 8.250 nan 0.000 0.442 158 M N -0.350 119.500 119.600 0.416 0.000 2.132 158 M HA -0.176 4.304 4.480 0.000 0.000 0.263 158 M C 2.044 178.606 176.300 0.437 0.000 1.065 158 M CA 1.472 57.074 55.300 0.503 0.000 1.122 158 M CB -0.406 32.496 32.600 0.503 0.000 1.365 158 M HN 0.408 nan 8.290 nan 0.000 0.411 159 W N 1.100 122.569 121.300 0.283 0.000 2.358 159 W HA -0.182 4.478 4.660 0.000 0.000 0.303 159 W C 1.616 178.220 176.519 0.142 0.000 1.208 159 W CA 1.706 59.181 57.345 0.217 0.000 1.274 159 W CB -0.328 29.288 29.460 0.261 0.000 1.138 159 W HN 0.152 nan 8.180 nan 0.000 0.515 160 T N 0.438 115.035 114.554 0.071 0.000 2.759 160 T HA -0.311 4.039 4.350 0.000 0.000 0.269 160 T C 1.299 175.913 174.700 -0.144 0.000 1.042 160 T CA 2.051 64.103 62.100 -0.080 0.000 1.140 160 T CB -0.784 68.129 68.868 0.075 0.000 0.864 160 T HN 0.408 nan 8.240 nan 0.000 0.455 161 Y N 1.367 121.585 120.300 -0.137 0.000 2.176 161 Y HA 0.063 4.613 4.550 0.000 0.000 0.291 161 Y C 2.237 177.943 175.900 -0.322 0.000 1.122 161 Y CA 1.055 59.039 58.100 -0.194 0.000 1.128 161 Y CB -0.477 37.889 38.460 -0.157 0.000 1.005 161 Y HN 0.077 nan 8.280 nan 0.000 0.509 162 M N 0.416 119.509 119.600 -0.846 0.000 2.117 162 M HA -0.200 4.280 4.480 0.000 0.000 0.262 162 M C 2.423 178.284 176.300 -0.732 0.000 1.065 162 M CA 2.251 56.965 55.300 -0.977 0.000 1.114 162 M CB -0.352 31.947 32.600 -0.502 0.000 1.361 162 M HN 0.332 nan 8.290 nan 0.000 0.408 163 R N -0.028 119.994 120.500 -0.796 0.000 2.159 163 R HA -0.038 4.302 4.340 0.000 0.000 0.237 163 R C 1.571 177.646 176.300 -0.374 0.000 1.131 163 R CA 1.639 57.315 56.100 -0.707 0.000 0.982 163 R CB -2.005 27.571 30.300 -1.207 0.000 0.868 163 R HN 0.674 nan 8.270 nan 0.000 0.453 164 S N -1.389 114.070 115.700 -0.403 0.000 2.701 164 S HA 0.571 5.041 4.470 0.000 0.000 0.242 164 S C 0.699 175.127 174.600 -0.286 0.000 1.025 164 S CA -0.158 57.883 58.200 -0.266 0.000 1.016 164 S CB 0.483 63.564 63.200 -0.199 0.000 0.977 164 S HN 0.807 nan 8.310 nan 0.000 0.546 165 A N 1.939 124.480 122.820 -0.465 0.000 2.462 165 A HA 0.555 4.875 4.320 0.000 0.000 0.243 165 A C 0.181 177.613 177.584 -0.253 0.000 1.076 165 A CA 0.061 51.828 52.037 -0.451 0.000 0.773 165 A CB 0.229 18.728 19.000 -0.835 0.000 1.010 165 A HN 0.431 nan 8.150 nan 0.000 0.493 166 E N 2.219 122.329 120.200 -0.151 0.000 2.256 166 E HA 0.435 4.785 4.350 0.000 0.000 0.268 166 E C -2.312 174.250 176.600 -0.062 0.000 0.877 166 E CA -1.337 55.007 56.400 -0.094 0.000 0.757 166 E CB 1.350 31.011 29.700 -0.066 0.000 1.183 166 E HN 0.738 nan 8.360 nan 0.000 0.418 167 P HA 0.088 nan 4.420 nan 0.000 0.273 167 P C 0.113 177.356 177.300 -0.095 0.000 1.250 167 P CA -0.442 62.620 63.100 -0.063 0.000 0.793 167 P CB 0.649 32.317 31.700 -0.053 0.000 1.011 168 S N -0.378 115.277 115.700 -0.074 0.000 2.573 168 S HA -0.010 4.460 4.470 0.000 0.000 0.297 168 S C 1.197 175.704 174.600 -0.154 0.000 1.280 168 S CA -0.199 57.950 58.200 -0.085 0.000 1.061 168 S CB -0.200 63.028 63.200 0.048 0.000 0.812 168 S HN 0.350 nan 8.310 nan 0.000 0.500 169 V N 3.436 123.134 119.914 -0.360 0.000 3.649 169 V HA 0.408 4.528 4.120 0.000 0.000 0.275 169 V C 0.173 176.135 176.094 -0.220 0.000 1.281 169 V CA -0.095 62.039 62.300 -0.277 0.000 1.143 169 V CB -1.142 30.451 31.823 -0.384 0.000 0.892 169 V HN 0.612 nan 8.190 nan 0.000 0.441 170 F N 1.757 121.770 119.950 0.105 0.000 2.375 170 F HA 0.690 5.217 4.527 0.000 0.000 0.333 170 F C 0.324 176.202 175.800 0.130 0.000 1.104 170 F CA -0.869 57.226 58.000 0.158 0.000 1.149 170 F CB 1.478 40.553 39.000 0.124 0.000 1.190 170 F HN 0.031 nan 8.300 nan 0.000 0.533 171 V N 0.576 120.712 119.914 0.371 0.000 2.960 171 V HA 0.579 4.699 4.120 0.000 0.000 0.315 171 V C 0.609 176.829 176.094 0.210 0.000 1.087 171 V CA -1.147 61.281 62.300 0.213 0.000 0.982 171 V CB 1.997 33.899 31.823 0.131 0.000 1.039 171 V HN 0.773 nan 8.190 nan 0.000 0.437 172 R N 0.990 121.572 120.500 0.137 0.000 2.115 172 R HA 0.154 4.494 4.340 0.000 0.000 0.226 172 R C 0.746 177.133 176.300 0.145 0.000 1.100 172 R CA 1.461 57.637 56.100 0.127 0.000 0.980 172 R CB -0.071 30.279 30.300 0.084 0.000 0.875 172 R HN 1.001 nan 8.270 nan 0.000 0.445 173 T N -5.236 109.401 114.554 0.139 0.000 2.843 173 T HA 0.202 4.552 4.350 0.000 0.000 0.302 173 T C 0.776 175.576 174.700 0.167 0.000 1.232 173 T CA -0.853 61.342 62.100 0.158 0.000 1.009 173 T CB 1.931 70.866 68.868 0.110 0.000 1.254 173 T HN -0.185 nan 8.240 nan 0.000 0.504 174 T N 1.310 115.993 114.554 0.214 0.000 2.684 174 T HA -0.075 4.275 4.350 0.000 0.000 0.267 174 T C 2.390 177.152 174.700 0.105 0.000 1.036 174 T CA 1.930 64.172 62.100 0.238 0.000 1.148 174 T CB -0.896 68.139 68.868 0.278 0.000 0.863 174 T HN 0.878 nan 8.240 nan 0.000 0.436 175 A N 1.177 124.052 122.820 0.092 0.000 1.940 175 A HA -0.189 4.131 4.320 0.000 0.000 0.219 175 A C 2.200 179.778 177.584 -0.011 0.000 1.176 175 A CA 2.043 54.109 52.037 0.049 0.000 0.631 175 A CB -0.615 18.419 19.000 0.056 0.000 0.814 175 A HN 0.641 nan 8.150 nan 0.000 0.446 176 E N -0.717 119.471 120.200 -0.020 0.000 2.072 176 E HA -0.093 4.257 4.350 0.000 0.000 0.191 176 E C 2.088 178.584 176.600 -0.173 0.000 0.985 176 E CA 0.929 57.290 56.400 -0.065 0.000 0.801 176 E CB -0.380 29.304 29.700 -0.026 0.000 0.750 176 E HN 0.525 nan 8.360 nan 0.000 0.452 177 G N 0.447 109.064 108.800 -0.305 0.000 2.402 177 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 177 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 177 G C 1.646 176.240 174.900 -0.510 0.000 1.162 177 G CA 0.868 45.522 45.100 -0.744 0.000 0.777 177 G HN 0.216 nan 8.290 nan 0.000 0.539 178 V N 1.638 121.378 119.914 -0.290 0.000 2.343 178 V HA -0.143 3.977 4.120 0.000 0.000 0.247 178 V C 3.330 179.399 176.094 -0.041 0.000 1.051 178 V CA 2.029 64.286 62.300 -0.072 0.000 1.036 178 V CB -0.882 30.954 31.823 0.021 0.000 0.654 178 V HN 0.465 nan 8.190 nan 0.000 0.451 179 A N -0.155 122.628 122.820 -0.061 0.000 1.972 179 A HA -0.250 4.070 4.320 0.000 0.000 0.219 179 A C 2.395 179.943 177.584 -0.061 0.000 1.169 179 A CA 2.012 54.022 52.037 -0.045 0.000 0.635 179 A CB -0.549 18.424 19.000 -0.045 0.000 0.810 179 A HN 0.499 nan 8.150 nan 0.000 0.446 180 R N -0.510 119.917 120.500 -0.121 0.000 2.075 180 R HA -0.073 4.267 4.340 0.000 0.000 0.232 180 R C 1.918 178.208 176.300 -0.015 0.000 1.126 180 R CA 1.613 57.602 56.100 -0.185 0.000 0.963 180 R CB -0.360 29.650 30.300 -0.483 0.000 0.858 180 R HN 0.298 nan 8.270 nan 0.000 0.435 181 V N 0.971 120.961 119.914 0.127 0.000 2.295 181 V HA -0.242 3.878 4.120 0.000 0.000 0.246 181 V C 2.331 178.492 176.094 0.112 0.000 1.049 181 V CA 2.011 64.448 62.300 0.228 0.000 1.024 181 V CB -0.488 31.457 31.823 0.204 0.000 0.648 181 V HN 0.380 nan 8.190 nan 0.000 0.447 182 R N 0.424 120.961 120.500 0.060 0.000 2.120 182 R HA -0.116 4.224 4.340 0.000 0.000 0.234 182 R C 2.230 178.546 176.300 0.027 0.000 1.123 182 R CA 1.710 57.833 56.100 0.038 0.000 0.975 182 R CB -0.324 29.989 30.300 0.022 0.000 0.866 182 R HN 0.570 nan 8.270 nan 0.000 0.446 183 K N 0.051 120.460 120.400 0.015 0.000 2.358 183 K HA 0.160 4.480 4.320 0.000 0.000 0.197 183 K C 1.324 177.932 176.600 0.012 0.000 1.025 183 K CA 0.366 56.656 56.287 0.005 0.000 1.104 183 K CB 0.445 32.936 32.500 -0.015 0.000 0.855 183 K HN 0.020 nan 8.250 nan 0.000 0.531 184 S N 1.070 116.792 115.700 0.037 0.000 2.605 184 S HA 0.120 4.590 4.470 0.000 0.000 0.217 184 S C 0.066 174.702 174.600 0.060 0.000 0.958 184 S CA -0.041 58.191 58.200 0.055 0.000 0.919 184 S CB -0.155 63.112 63.200 0.111 0.000 0.780 184 S HN 0.630 nan 8.310 nan 0.000 0.507 185 K N 0.368 120.796 120.400 0.048 0.000 3.069 185 K HA -0.221 4.099 4.320 0.000 0.000 0.267 185 K C 0.788 177.417 176.600 0.049 0.000 1.082 185 K CA 0.310 56.621 56.287 0.041 0.000 0.782 185 K CB -2.197 30.321 32.500 0.031 0.000 1.230 185 K HN 0.596 nan 8.250 nan 0.000 0.488 186 G N -0.061 108.778 108.800 0.065 0.000 2.159 186 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 186 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 186 G C 0.532 175.477 174.900 0.075 0.000 0.977 186 G CA 0.509 45.647 45.100 0.064 0.000 0.652 186 G HN 0.209 nan 8.290 nan 0.000 0.531 187 K N -0.814 119.646 120.400 0.098 0.000 2.374 187 K HA 0.288 4.608 4.320 0.000 0.000 0.196 187 K C -0.126 176.588 176.600 0.190 0.000 1.023 187 K CA -0.144 56.209 56.287 0.111 0.000 1.103 187 K CB 0.371 32.924 32.500 0.088 0.000 0.848 187 K HN 0.579 nan 8.250 nan 0.000 0.528 188 Y N 0.226 120.563 120.300 0.061 0.000 2.386 188 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 188 Y C -1.416 174.555 175.900 0.118 0.000 1.002 188 Y CA -1.328 56.825 58.100 0.088 0.000 1.068 188 Y CB 1.523 40.018 38.460 0.059 0.000 1.203 188 Y HN -0.019 nan 8.280 nan 0.000 0.443 189 A N 4.908 127.475 122.820 -0.422 0.000 2.355 189 A HA 0.676 4.996 4.320 0.000 0.000 0.324 189 A C -2.416 174.927 177.584 -0.401 0.000 1.117 189 A CA -0.578 51.315 52.037 -0.240 0.000 0.785 189 A CB 0.937 19.867 19.000 -0.116 0.000 1.254 189 A HN 0.698 nan 8.150 nan 0.000 0.453 190 Y N 1.478 121.642 120.300 -0.227 0.000 2.350 190 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 190 Y C -1.047 174.859 175.900 0.010 0.000 0.961 190 Y CA -1.167 56.878 58.100 -0.092 0.000 1.100 190 Y CB 1.462 39.990 38.460 0.115 0.000 1.179 190 Y HN 0.558 nan 8.280 nan 0.000 0.454 191 L N 8.101 129.124 121.223 -0.332 0.000 2.257 191 L HA 0.577 4.917 4.340 0.000 0.000 0.290 191 L C -0.614 175.968 176.870 -0.480 0.000 1.044 191 L CA -0.439 54.254 54.840 -0.246 0.000 0.810 191 L CB 0.541 42.580 42.059 -0.033 0.000 1.193 191 L HN 0.661 nan 8.230 nan 0.000 0.425 192 L N -0.099 120.940 121.223 -0.307 0.000 2.491 192 L HA 0.612 4.952 4.340 0.000 0.000 0.254 192 L C -0.840 175.982 176.870 -0.080 0.000 1.048 192 L CA -1.085 53.614 54.840 -0.235 0.000 0.855 192 L CB 1.876 43.818 42.059 -0.197 0.000 1.466 192 L HN 0.354 nan 8.230 nan 0.000 0.409 193 E N 0.916 121.102 120.200 -0.023 0.000 2.415 193 E HA 0.036 4.386 4.350 0.000 0.000 0.263 193 E C 0.943 177.569 176.600 0.045 0.000 0.995 193 E CA 0.509 56.902 56.400 -0.012 0.000 0.915 193 E CB 1.269 30.998 29.700 0.048 0.000 0.951 193 E HN 0.773 nan 8.360 nan 0.000 0.449 194 S N 2.310 118.001 115.700 -0.014 0.000 2.372 194 S HA -0.298 4.172 4.470 0.000 0.000 0.227 194 S C 1.984 176.656 174.600 0.121 0.000 1.044 194 S CA 2.117 60.332 58.200 0.024 0.000 1.050 194 S CB -0.971 62.203 63.200 -0.043 0.000 0.901 194 S HN 0.734 nan 8.310 nan 0.000 0.447 195 T N -0.927 113.707 114.554 0.132 0.000 2.881 195 T HA -0.020 4.330 4.350 0.000 0.000 0.270 195 T C 1.656 176.702 174.700 0.577 0.000 1.068 195 T CA 1.417 63.690 62.100 0.288 0.000 1.131 195 T CB -0.512 68.471 68.868 0.191 0.000 0.871 195 T HN 0.358 nan 8.240 nan 0.000 0.479 196 M N 2.153 122.016 119.600 0.439 0.000 2.156 196 M HA 0.151 4.631 4.480 0.000 0.000 0.264 196 M C 1.967 178.487 176.300 0.365 0.000 1.067 196 M CA 1.189 56.740 55.300 0.418 0.000 1.131 196 M CB -0.974 31.839 32.600 0.355 0.000 1.368 196 M HN 0.152 nan 8.290 nan 0.000 0.416 197 N N 0.592 119.460 118.700 0.279 0.000 2.069 197 N HA -0.185 4.555 4.740 0.000 0.000 0.191 197 N C 1.462 177.111 175.510 0.231 0.000 1.031 197 N CA 2.002 55.184 53.050 0.220 0.000 0.852 197 N CB -0.200 38.377 38.487 0.150 0.000 1.018 197 N HN 0.589 nan 8.380 nan 0.000 0.423 198 E N -1.268 119.107 120.200 0.292 0.000 2.110 198 E HA -0.222 4.128 4.350 0.000 0.000 0.193 198 E C 1.687 178.514 176.600 0.378 0.000 0.988 198 E CA 0.957 57.557 56.400 0.334 0.000 0.804 198 E CB -0.288 29.640 29.700 0.379 0.000 0.745 198 E HN 0.510 nan 8.360 nan 0.000 0.458 199 Y N 1.598 122.055 120.300 0.262 0.000 2.163 199 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 199 Y C 1.995 177.872 175.900 -0.038 0.000 1.136 199 Y CA 1.206 59.251 58.100 -0.092 0.000 1.147 199 Y CB -0.084 38.101 38.460 -0.459 0.000 0.987 199 Y HN -0.074 nan 8.280 nan 0.000 0.509 200 I N 1.021 121.530 120.570 -0.101 0.000 2.361 200 I HA -0.260 3.910 4.170 0.000 0.000 0.251 200 I C 2.361 178.408 176.117 -0.117 0.000 1.133 200 I CA 1.670 62.865 61.300 -0.175 0.000 1.413 200 I CB -1.375 36.657 38.000 0.054 0.000 1.073 200 I HN 0.443 nan 8.210 nan 0.000 0.424 201 E N 0.596 120.789 120.200 -0.012 0.000 2.265 201 E HA -0.210 4.140 4.350 0.000 0.000 0.196 201 E C 1.297 177.889 176.600 -0.013 0.000 0.996 201 E CA 0.810 57.220 56.400 0.017 0.000 0.832 201 E CB 0.274 30.019 29.700 0.074 0.000 0.756 201 E HN 0.414 nan 8.360 nan 0.000 0.491 202 Q N 0.360 120.122 119.800 -0.064 0.000 2.220 202 Q HA 0.119 4.460 4.340 0.000 0.000 0.205 202 Q C -0.398 175.514 176.000 -0.147 0.000 0.865 202 Q CA 0.152 55.920 55.803 -0.058 0.000 0.960 202 Q CB 0.665 29.413 28.738 0.016 0.000 1.097 202 Q HN 0.030 nan 8.270 nan 0.000 0.493 203 R N 0.655 121.029 120.500 -0.211 0.000 2.589 203 R HA 0.418 4.758 4.340 0.000 0.000 0.293 203 R C 0.197 176.435 176.300 -0.104 0.000 0.963 203 R CA -0.606 55.368 56.100 -0.210 0.000 0.905 203 R CB 1.255 31.356 30.300 -0.333 0.000 1.144 203 R HN -0.051 nan 8.270 nan 0.000 0.459 204 K N 2.669 123.028 120.400 -0.068 0.000 2.319 204 K HA 0.087 4.407 4.320 0.000 0.000 0.265 204 K C -1.311 175.271 176.600 -0.030 0.000 1.000 204 K CA -1.107 55.159 56.287 -0.035 0.000 0.943 204 K CB 0.463 32.951 32.500 -0.021 0.000 0.950 204 K HN 0.346 nan 8.250 nan 0.000 0.485 205 P HA 0.037 nan 4.420 nan 0.000 0.253 205 P C -0.667 176.630 177.300 -0.006 0.000 1.281 205 P CA 0.095 63.190 63.100 -0.008 0.000 0.792 205 P CB -0.422 31.278 31.700 -0.001 0.000 1.193 206 c N 1.118 119.710 118.600 -0.013 0.000 4.300 206 c HA -0.111 4.459 4.570 0.000 0.000 0.304 206 c C 1.040 175.133 174.090 0.006 0.000 1.367 206 c CA 0.915 57.241 56.329 -0.006 0.000 2.032 206 c CB -3.108 39.401 42.510 -0.003 0.000 1.285 206 c HN 0.527 nan 8.230 nan 0.000 0.737 207 D N -0.554 119.851 120.400 0.009 0.000 2.431 207 D HA 0.193 4.833 4.640 0.000 0.000 0.213 207 D C 0.524 176.841 176.300 0.029 0.000 1.130 207 D CA 0.769 54.780 54.000 0.018 0.000 0.834 207 D CB 0.090 40.901 40.800 0.018 0.000 0.985 207 D HN 0.703 nan 8.370 nan 0.000 0.504 208 T N -1.835 112.738 114.554 0.031 0.000 2.916 208 T HA 0.760 5.110 4.350 0.000 0.000 0.292 208 T C -0.047 174.682 174.700 0.047 0.000 1.064 208 T CA -0.943 61.185 62.100 0.047 0.000 1.011 208 T CB 2.328 71.233 68.868 0.063 0.000 1.152 208 T HN 0.236 nan 8.240 nan 0.000 0.510 209 M N -0.519 119.114 119.600 0.056 0.000 2.643 209 M HA 0.571 5.051 4.480 0.000 0.000 0.276 209 M C -1.472 174.863 176.300 0.059 0.000 1.200 209 M CA -1.114 54.218 55.300 0.054 0.000 0.863 209 M CB 2.255 34.880 32.600 0.042 0.000 1.711 209 M HN 0.688 nan 8.290 nan 0.000 0.492 210 K N 2.203 122.639 120.400 0.061 0.000 2.234 210 K HA 0.658 4.978 4.320 0.000 0.000 0.282 210 K C -1.095 175.526 176.600 0.036 0.000 1.039 210 K CA -0.593 55.727 56.287 0.054 0.000 0.928 210 K CB 1.173 33.711 32.500 0.064 0.000 1.039 210 K HN 0.691 nan 8.250 nan 0.000 0.470 211 V N 0.549 120.478 119.914 0.024 0.000 2.823 211 V HA 0.864 4.984 4.120 0.000 0.000 0.312 211 V C 0.156 176.255 176.094 0.008 0.000 1.072 211 V CA -0.003 62.305 62.300 0.014 0.000 0.937 211 V CB 0.742 32.570 31.823 0.008 0.000 1.013 211 V HN 1.097 nan 8.190 nan 0.000 0.430 212 G N 2.047 110.852 108.800 0.008 0.000 2.796 212 G HA2 0.331 4.292 3.960 0.000 0.000 0.226 212 G HA3 0.331 4.292 3.960 0.000 0.000 0.226 212 G C 0.214 175.118 174.900 0.006 0.000 1.381 212 G CA 0.022 45.127 45.100 0.009 0.000 0.867 212 G HN 2.085 nan 8.290 nan 0.000 0.552 213 G N -0.677 108.127 108.800 0.007 0.000 2.535 213 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 213 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 213 G C 0.018 174.908 174.900 -0.018 0.000 1.237 213 G CA -0.220 44.877 45.100 -0.004 0.000 0.986 213 G HN 0.840 nan 8.290 nan 0.000 0.494 214 N N -0.753 117.921 118.700 -0.044 0.000 2.508 214 N HA 0.145 4.885 4.740 0.000 0.000 0.264 214 N C 1.053 176.506 175.510 -0.095 0.000 1.216 214 N CA -0.590 52.405 53.050 -0.092 0.000 0.943 214 N CB 1.590 40.003 38.487 -0.122 0.000 1.113 214 N HN 0.132 nan 8.380 nan 0.000 0.447 215 L N 0.442 121.550 121.223 -0.190 0.000 2.341 215 L HA 0.060 4.400 4.340 0.000 0.000 0.214 215 L C 0.649 177.364 176.870 -0.258 0.000 1.115 215 L CA 1.170 55.877 54.840 -0.222 0.000 0.820 215 L CB -0.625 41.093 42.059 -0.570 0.000 0.944 215 L HN 0.676 nan 8.230 nan 0.000 0.452 216 D N -3.803 116.381 120.400 -0.360 0.000 2.759 216 D HA 0.381 5.021 4.640 0.000 0.000 0.321 216 D C -0.895 175.261 176.300 -0.239 0.000 1.267 216 D CA -0.670 53.154 54.000 -0.295 0.000 0.933 216 D CB 1.155 41.650 40.800 -0.507 0.000 1.431 216 D HN -0.258 nan 8.370 nan 0.000 0.504 217 S N -0.958 114.628 115.700 -0.190 0.000 2.557 217 S HA 0.733 5.203 4.470 0.000 0.000 0.291 217 S C -0.658 173.828 174.600 -0.190 0.000 1.116 217 S CA -0.890 57.203 58.200 -0.178 0.000 0.992 217 S CB 1.532 64.657 63.200 -0.125 0.000 1.028 217 S HN 0.688 nan 8.310 nan 0.000 0.484 218 K N 0.690 120.951 120.400 -0.231 0.000 2.544 218 K HA 0.798 5.118 4.320 0.000 0.000 0.282 218 K C -0.698 175.716 176.600 -0.311 0.000 1.020 218 K CA -1.258 54.883 56.287 -0.243 0.000 0.830 218 K CB 0.786 33.142 32.500 -0.240 0.000 1.521 218 K HN 0.680 nan 8.250 nan 0.000 0.376 219 G N -0.330 108.273 108.800 -0.328 0.000 2.695 219 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 219 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 219 G C -2.016 172.660 174.900 -0.372 0.000 1.410 219 G CA -0.594 44.260 45.100 -0.410 0.000 0.844 219 G HN 0.277 nan 8.290 nan 0.000 0.478 220 Y N -0.337 119.648 120.300 -0.525 0.000 2.334 220 Y HA 0.720 5.270 4.550 0.000 0.000 0.328 220 Y C 0.868 176.385 175.900 -0.640 0.000 1.130 220 Y CA -1.038 56.691 58.100 -0.619 0.000 1.163 220 Y CB 2.053 39.981 38.460 -0.888 0.000 1.207 220 Y HN 0.736 nan 8.280 nan 0.000 0.471 221 G N 2.115 110.907 108.800 -0.013 0.000 2.619 221 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 221 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 221 G C -1.409 173.851 174.900 0.601 0.000 1.334 221 G CA -0.934 44.343 45.100 0.294 0.000 0.934 221 G HN 0.536 nan 8.290 nan 0.000 0.476 222 I N 1.269 122.152 120.570 0.521 0.000 2.395 222 I HA 0.450 4.620 4.170 0.000 0.000 0.289 222 I C 0.726 176.951 176.117 0.180 0.000 1.023 222 I CA -0.293 61.191 61.300 0.306 0.000 1.350 222 I CB 1.520 39.624 38.000 0.173 0.000 1.409 222 I HN 0.519 nan 8.210 nan 0.000 0.507 223 A N 4.915 127.741 122.820 0.009 0.000 2.340 223 A HA 0.866 5.186 4.320 0.000 0.000 0.331 223 A C -0.189 177.262 177.584 -0.221 0.000 1.140 223 A CA -0.408 51.464 52.037 -0.274 0.000 0.801 223 A CB 1.278 19.936 19.000 -0.570 0.000 1.234 223 A HN 0.718 nan 8.150 nan 0.000 0.469 224 T N -0.380 114.019 114.554 -0.258 0.000 2.896 224 T HA 0.747 5.098 4.350 0.000 0.000 0.297 224 T C -3.222 171.339 174.700 -0.233 0.000 1.108 224 T CA -1.981 59.998 62.100 -0.203 0.000 1.004 224 T CB 1.551 70.333 68.868 -0.144 0.000 1.159 224 T HN 0.312 nan 8.240 nan 0.000 0.499 225 P HA 0.264 nan 4.420 nan 0.000 0.272 225 P C -0.343 176.854 177.300 -0.172 0.000 1.223 225 P CA -0.578 62.399 63.100 -0.205 0.000 0.784 225 P CB 0.404 32.002 31.700 -0.170 0.000 0.923 226 K N 1.166 121.463 120.400 -0.172 0.000 2.436 226 K HA 0.236 4.556 4.320 0.000 0.000 0.275 226 K C 1.279 177.819 176.600 -0.099 0.000 0.999 226 K CA 1.088 57.298 56.287 -0.128 0.000 0.980 226 K CB -0.432 31.996 32.500 -0.121 0.000 0.919 226 K HN 0.843 nan 8.250 nan 0.000 0.484 227 G N 1.287 110.041 108.800 -0.077 0.000 2.162 227 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 227 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 227 G C 0.222 175.085 174.900 -0.063 0.000 0.976 227 G CA 0.520 45.584 45.100 -0.061 0.000 0.655 227 G HN 0.605 nan 8.290 nan 0.000 0.533 228 S N 0.220 115.874 115.700 -0.077 0.000 2.560 228 S HA 0.457 4.927 4.470 0.000 0.000 0.284 228 S C 1.880 176.442 174.600 -0.062 0.000 1.327 228 S CA 0.908 59.060 58.200 -0.081 0.000 1.055 228 S CB 0.861 63.999 63.200 -0.103 0.000 0.868 228 S HN 1.490 nan 8.310 nan 0.000 0.506 229 S N 4.437 120.101 115.700 -0.061 0.000 2.561 229 S HA 0.092 4.562 4.470 0.000 0.000 0.225 229 S C 1.370 175.949 174.600 -0.035 0.000 0.977 229 S CA 0.175 58.350 58.200 -0.041 0.000 0.926 229 S CB -0.402 62.776 63.200 -0.036 0.000 0.769 229 S HN 0.725 nan 8.310 nan 0.000 0.533 230 L N 0.711 121.897 121.223 -0.061 0.000 2.416 230 L HA 0.302 4.642 4.340 0.000 0.000 0.216 230 L C 2.768 179.629 176.870 -0.014 0.000 1.098 230 L CA 0.408 55.221 54.840 -0.046 0.000 0.840 230 L CB -1.048 40.929 42.059 -0.136 0.000 0.981 230 L HN 0.450 nan 8.230 nan 0.000 0.462 231 G N 1.373 110.154 108.800 -0.033 0.000 2.631 231 G HA2 -0.442 3.518 3.960 0.000 0.000 0.219 231 G HA3 -0.442 3.518 3.960 0.000 0.000 0.219 231 G C 1.289 176.193 174.900 0.007 0.000 1.214 231 G CA 1.689 46.776 45.100 -0.020 0.000 0.785 231 G HN 0.404 nan 8.290 nan 0.000 0.596 232 N N 1.112 119.817 118.700 0.009 0.000 2.043 232 N HA -0.025 4.715 4.740 0.000 0.000 0.193 232 N C 2.423 177.952 175.510 0.032 0.000 1.037 232 N CA 2.216 55.277 53.050 0.018 0.000 0.851 232 N CB -0.528 37.967 38.487 0.015 0.000 1.027 232 N HN 0.319 nan 8.380 nan 0.000 0.422 233 A N -0.068 122.778 122.820 0.043 0.000 1.902 233 A HA -0.084 4.236 4.320 0.000 0.000 0.217 233 A C 2.462 180.087 177.584 0.069 0.000 1.181 233 A CA 1.693 53.767 52.037 0.062 0.000 0.623 233 A CB -0.972 18.082 19.000 0.090 0.000 0.818 233 A HN 0.211 nan 8.150 nan 0.000 0.443 234 V N 0.799 120.760 119.914 0.078 0.000 2.343 234 V HA -0.265 3.855 4.120 0.000 0.000 0.247 234 V C 2.453 178.582 176.094 0.058 0.000 1.051 234 V CA 2.362 64.711 62.300 0.081 0.000 1.036 234 V CB -1.060 30.809 31.823 0.077 0.000 0.654 234 V HN 0.779 nan 8.190 nan 0.000 0.451 235 N N 0.290 119.021 118.700 0.052 0.000 2.084 235 N HA -0.130 4.610 4.740 0.000 0.000 0.190 235 N C 1.662 177.193 175.510 0.035 0.000 1.030 235 N CA 1.627 54.709 53.050 0.052 0.000 0.849 235 N CB -0.278 38.236 38.487 0.046 0.000 1.012 235 N HN 0.442 nan 8.380 nan 0.000 0.423 236 L N -0.393 120.844 121.223 0.024 0.000 2.141 236 L HA -0.008 4.332 4.340 0.000 0.000 0.209 236 L C 2.391 179.248 176.870 -0.021 0.000 1.094 236 L CA 0.988 55.832 54.840 0.007 0.000 0.763 236 L CB -0.605 41.461 42.059 0.012 0.000 0.908 236 L HN 0.238 nan 8.230 nan 0.000 0.437 237 A N -0.118 122.689 122.820 -0.021 0.000 1.898 237 A HA -0.125 4.195 4.320 0.000 0.000 0.216 237 A C 2.351 179.873 177.584 -0.104 0.000 1.181 237 A CA 1.508 53.489 52.037 -0.093 0.000 0.620 237 A CB -0.717 18.260 19.000 -0.038 0.000 0.819 237 A HN 0.168 nan 8.150 nan 0.000 0.442 238 V N 0.321 120.223 119.914 -0.020 0.000 2.287 238 V HA -0.274 3.846 4.120 0.000 0.000 0.248 238 V C 2.569 178.669 176.094 0.011 0.000 1.053 238 V CA 2.021 64.334 62.300 0.022 0.000 1.027 238 V CB -0.779 31.107 31.823 0.105 0.000 0.646 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.291 120.934 121.223 0.003 0.000 2.083 239 L HA -0.217 4.123 4.340 0.000 0.000 0.209 239 L C 2.563 179.415 176.870 -0.030 0.000 1.083 239 L CA 1.925 56.765 54.840 -0.001 0.000 0.752 239 L CB -0.625 41.434 42.059 0.001 0.000 0.899 239 L HN 0.331 nan 8.230 nan 0.000 0.433 240 K N 0.728 121.082 120.400 -0.076 0.000 2.057 240 K HA -0.144 4.176 4.320 0.000 0.000 0.206 240 K C 2.173 178.700 176.600 -0.121 0.000 1.050 240 K CA 1.077 57.296 56.287 -0.113 0.000 0.935 240 K CB -0.027 32.353 32.500 -0.199 0.000 0.715 240 K HN 0.199 nan 8.250 nan 0.000 0.439 241 L N 1.087 122.219 121.223 -0.151 0.000 2.042 241 L HA -0.221 4.119 4.340 0.000 0.000 0.210 241 L C 2.394 179.252 176.870 -0.020 0.000 1.076 241 L CA 1.356 56.137 54.840 -0.097 0.000 0.749 241 L CB -0.651 41.354 42.059 -0.089 0.000 0.893 241 L HN 0.352 nan 8.230 nan 0.000 0.432 242 N N 0.470 119.172 118.700 0.004 0.000 2.106 242 N HA -0.204 4.536 4.740 0.000 0.000 0.188 242 N C 1.723 177.243 175.510 0.016 0.000 1.029 242 N CA 1.485 54.554 53.050 0.031 0.000 0.848 242 N CB 0.021 38.534 38.487 0.043 0.000 1.007 242 N HN 0.274 nan 8.380 nan 0.000 0.423 243 E N -0.424 119.776 120.200 0.001 0.000 2.268 243 E HA -0.130 4.220 4.350 0.000 0.000 0.195 243 E C 1.593 178.195 176.600 0.004 0.000 0.995 243 E CA 0.665 57.066 56.400 0.001 0.000 0.836 243 E CB -0.011 29.686 29.700 -0.005 0.000 0.763 243 E HN 0.564 nan 8.360 nan 0.000 0.491 244 Q N -0.954 118.846 119.800 0.000 0.000 2.432 244 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 244 Q C 1.076 177.088 176.000 0.020 0.000 0.945 244 Q CA 0.475 56.284 55.803 0.010 0.000 0.924 244 Q CB 0.781 29.525 28.738 0.011 0.000 1.016 244 Q HN 0.387 nan 8.270 nan 0.000 0.503 245 G N 1.053 109.867 108.800 0.023 0.000 2.159 245 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 245 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 245 G C 0.528 175.454 174.900 0.043 0.000 0.977 245 G CA 0.432 45.552 45.100 0.034 0.000 0.652 245 G HN 0.393 nan 8.290 nan 0.000 0.531 246 L N 0.193 121.437 121.223 0.036 0.000 2.093 246 L HA 0.214 4.555 4.340 0.000 0.000 0.208 246 L C 2.793 179.692 176.870 0.048 0.000 1.085 246 L CA 2.048 56.909 54.840 0.035 0.000 0.755 246 L CB -0.206 41.864 42.059 0.019 0.000 0.904 246 L HN 0.387 nan 8.230 nan 0.000 0.435 247 L N -0.607 120.655 121.223 0.066 0.000 2.083 247 L HA -0.208 4.132 4.340 0.000 0.000 0.209 247 L C 2.111 179.088 176.870 0.179 0.000 1.083 247 L CA 1.088 56.007 54.840 0.132 0.000 0.752 247 L CB -0.883 41.289 42.059 0.188 0.000 0.899 247 L HN 0.308 nan 8.230 nan 0.000 0.433 248 D N 0.552 121.028 120.400 0.126 0.000 2.178 248 D HA -0.138 4.502 4.640 0.000 0.000 0.202 248 D C 2.450 178.835 176.300 0.142 0.000 0.974 248 D CA 1.661 55.734 54.000 0.123 0.000 0.841 248 D CB 0.083 40.933 40.800 0.083 0.000 0.953 248 D HN 0.326 nan 8.370 nan 0.000 0.478 249 K N 1.131 121.601 120.400 0.116 0.000 2.057 249 K HA -0.035 4.285 4.320 0.000 0.000 0.206 249 K C 2.322 179.011 176.600 0.149 0.000 1.050 249 K CA 0.695 57.048 56.287 0.109 0.000 0.935 249 K CB -1.167 31.376 32.500 0.070 0.000 0.715 249 K HN 0.165 nan 8.250 nan 0.000 0.439 250 L N -0.046 121.281 121.223 0.173 0.000 2.093 250 L HA -0.146 4.194 4.340 0.000 0.000 0.208 250 L C 2.830 180.034 176.870 0.556 0.000 1.085 250 L CA 1.651 56.661 54.840 0.282 0.000 0.755 250 L CB -0.251 41.794 42.059 -0.023 0.000 0.904 250 L HN 0.388 nan 8.230 nan 0.000 0.435 251 K N 1.238 121.918 120.400 0.466 0.000 2.002 251 K HA -0.198 4.122 4.320 0.000 0.000 0.209 251 K C 2.057 178.811 176.600 0.256 0.000 1.048 251 K CA 2.131 58.587 56.287 0.281 0.000 0.930 251 K CB -0.827 31.697 32.500 0.041 0.000 0.714 251 K HN 0.305 nan 8.250 nan 0.000 0.438 252 N N 1.195 120.057 118.700 0.269 0.000 2.069 252 N HA -0.255 4.485 4.740 0.000 0.000 0.191 252 N C 1.959 177.591 175.510 0.202 0.000 1.031 252 N CA 2.127 55.376 53.050 0.331 0.000 0.852 252 N CB -0.615 38.038 38.487 0.278 0.000 1.018 252 N HN 0.492 nan 8.380 nan 0.000 0.423 253 K N -1.030 119.436 120.400 0.110 0.000 2.020 253 K HA -0.175 4.146 4.320 0.000 0.000 0.212 253 K C 1.628 178.076 176.600 -0.252 0.000 1.050 253 K CA 2.017 58.219 56.287 -0.141 0.000 0.929 253 K CB -0.369 31.948 32.500 -0.304 0.000 0.714 253 K HN 0.741 nan 8.250 nan 0.000 0.443 254 W N -1.118 120.314 121.300 0.220 0.000 2.863 254 W HA 0.074 4.734 4.660 0.000 0.000 0.258 254 W C 1.882 178.400 176.519 -0.002 0.000 1.298 254 W CA -0.628 56.781 57.345 0.108 0.000 1.451 254 W CB 0.096 29.608 29.460 0.086 0.000 1.107 254 W HN 0.213 nan 8.180 nan 0.000 0.641 255 W N -1.842 119.434 121.300 -0.041 0.000 2.846 255 W HA -0.040 4.620 4.660 0.000 0.000 0.273 255 W C 1.609 177.974 176.519 -0.256 0.000 1.081 255 W CA 0.791 57.981 57.345 -0.259 0.000 1.692 255 W CB -0.821 28.125 29.460 -0.855 0.000 1.106 255 W HN -0.124 nan 8.180 nan 0.000 0.577 256 Y N 0.413 120.926 120.300 0.356 0.000 2.343 256 Y HA 0.001 4.551 4.550 0.000 0.000 0.294 256 Y C 2.002 177.965 175.900 0.105 0.000 1.122 256 Y CA 0.380 58.595 58.100 0.192 0.000 1.173 256 Y CB -1.241 37.315 38.460 0.160 0.000 1.077 256 Y HN -0.186 nan 8.280 nan 0.000 0.542 257 D N 0.151 120.670 120.400 0.198 0.000 2.310 257 D HA -0.092 4.548 4.640 0.000 0.000 0.212 257 D C 1.557 177.879 176.300 0.036 0.000 0.965 257 D CA 0.782 54.833 54.000 0.084 0.000 0.879 257 D CB -0.066 40.741 40.800 0.011 0.000 0.921 257 D HN 0.209 nan 8.370 nan 0.000 0.510 258 K N -0.010 120.416 120.400 0.043 0.000 2.374 258 K HA 0.236 4.556 4.320 0.000 0.000 0.196 258 K C 1.179 177.802 176.600 0.038 0.000 1.023 258 K CA 0.126 56.429 56.287 0.026 0.000 1.103 258 K CB 0.337 32.865 32.500 0.047 0.000 0.848 258 K HN 0.242 nan 8.250 nan 0.000 0.528 259 G N 1.270 110.111 108.800 0.070 0.000 2.287 259 G HA2 -0.074 3.886 3.960 0.000 0.000 0.235 259 G HA3 -0.074 3.886 3.960 0.000 0.000 0.235 259 G C 0.197 175.110 174.900 0.022 0.000 1.258 259 G CA -0.025 45.108 45.100 0.056 0.000 0.884 259 G HN 0.464 nan 8.290 nan 0.000 0.518 260 E N 0.472 120.669 120.200 -0.006 0.000 2.511 260 E HA 0.098 4.448 4.350 0.000 0.000 0.209 260 E C 0.550 177.149 176.600 -0.003 0.000 0.986 260 E CA -0.281 56.114 56.400 -0.009 0.000 0.974 260 E CB 0.524 30.207 29.700 -0.028 0.000 1.030 260 E HN 0.488 nan 8.360 nan 0.000 0.490 261 c N 0.000 118.602 118.600 0.003 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.334 56.329 0.009 0.000 1.963 261 c CB 0.000 42.514 42.510 0.007 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568