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 3lye_1_A DATA FIRST_RESID 69 DATA SEQUENCE EPFSGAKKLR HLLENTDELI VCPGVYDGLS ARTAMELGFK SLYMTGAGTT DATA SEQUENCE ASRLGQPDLA IAQLHDMRDN ADMIANLDPF GPPLIADMDT GYGGPIMVAR DATA SEQUENCE TVEHYIRSGV AGAHLEDQIL TXXXXXXXXK KVVSRDEYLV RIRAAVATKR DATA SEQUENCE RLRSDFVLIA RTDALQSLGY EECIERLRAA RDEGADVGLL EGFRSKEQAA DATA SEQUENCE AAVAALAPWP LLLNSVENGH SPLITVEEAK AMGFRIMIFS FATLAPAYAA DATA SEQUENCE IRETLVRLRD HGVVGTPDGI TPVRLFEVCG LQDAMEVDNG AGG 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 69 E HA 0.000 nan 4.350 nan 0.000 0.291 69 E C 0.000 176.553 176.600 -0.078 0.000 1.382 69 E CA 0.000 56.436 56.400 0.060 0.000 0.976 69 E CB 0.000 29.795 29.700 0.158 0.000 0.812 70 P HA 0.225 nan 4.420 nan 0.000 0.274 70 P C -0.449 176.478 177.300 -0.623 0.000 1.237 70 P CA 0.176 62.657 63.100 -1.031 0.000 0.793 70 P CB 0.080 30.886 31.700 -1.491 0.000 0.977 71 F N -1.191 118.601 119.950 -0.263 0.000 3.093 71 F HA -0.193 4.334 4.527 -0.000 0.000 0.287 71 F C 0.849 176.612 175.800 -0.062 0.000 0.882 71 F CA 1.126 59.046 58.000 -0.133 0.000 1.063 71 F CB -3.176 35.756 39.000 -0.114 0.000 1.097 71 F HN 0.318 nan 8.300 nan 0.000 0.604 72 S N -1.563 114.158 115.700 0.035 0.000 2.537 72 S HA 0.510 4.980 4.470 -0.001 0.000 0.246 72 S C 1.803 176.443 174.600 0.066 0.000 1.036 72 S CA -0.015 58.219 58.200 0.057 0.000 1.041 72 S CB 0.457 63.676 63.200 0.032 0.000 0.799 72 S HN 0.551 nan 8.310 nan 0.000 0.456 73 G N 2.072 110.918 108.800 0.077 0.000 2.469 73 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.220 73 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.220 73 G C 1.547 176.497 174.900 0.084 0.000 1.136 73 G CA 0.745 45.891 45.100 0.076 0.000 0.759 73 G HN 0.780 nan 8.290 nan 0.000 0.562 74 A N 0.633 123.519 122.820 0.110 0.000 1.877 74 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 74 A C 2.229 179.870 177.584 0.095 0.000 1.186 74 A CA 2.148 54.253 52.037 0.114 0.000 0.620 74 A CB -0.469 18.644 19.000 0.187 0.000 0.822 74 A HN 0.391 nan 8.150 nan 0.000 0.443 75 K N -0.095 120.363 120.400 0.096 0.000 2.057 75 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 75 K C 2.013 178.673 176.600 0.100 0.000 1.049 75 K CA 1.770 58.111 56.287 0.090 0.000 0.931 75 K CB -0.171 32.374 32.500 0.074 0.000 0.714 75 K HN 0.481 nan 8.250 nan 0.000 0.440 76 K N 0.409 120.862 120.400 0.087 0.000 2.057 76 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 76 K C 2.101 178.775 176.600 0.123 0.000 1.050 76 K CA 1.131 57.478 56.287 0.101 0.000 0.935 76 K CB -0.175 32.371 32.500 0.076 0.000 0.715 76 K HN 0.083 nan 8.250 nan 0.000 0.439 77 L N 1.486 122.760 121.223 0.085 0.000 2.056 77 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 77 L C 2.341 179.243 176.870 0.053 0.000 1.078 77 L CA 1.557 56.432 54.840 0.060 0.000 0.749 77 L CB -0.339 41.735 42.059 0.025 0.000 0.901 77 L HN 0.010 nan 8.230 nan 0.000 0.433 78 R N -1.747 118.791 120.500 0.064 0.000 2.096 78 R HA -0.254 4.086 4.340 -0.001 0.000 0.235 78 R C 2.440 178.781 176.300 0.068 0.000 1.127 78 R CA 1.668 57.801 56.100 0.056 0.000 0.968 78 R CB -0.403 29.939 30.300 0.070 0.000 0.861 78 R HN 0.642 nan 8.270 nan 0.000 0.440 79 H N 0.206 119.292 119.070 0.026 0.000 2.321 79 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 79 H C 1.853 177.194 175.328 0.022 0.000 1.087 79 H CA 2.098 58.161 56.048 0.026 0.000 1.319 79 H CB -0.193 29.586 29.762 0.028 0.000 1.379 79 H HN 0.175 nan 8.280 nan 0.000 0.501 80 L N -0.532 120.680 121.223 -0.018 0.000 2.046 80 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 80 L C 2.445 179.258 176.870 -0.096 0.000 1.077 80 L CA 1.017 55.817 54.840 -0.067 0.000 0.747 80 L CB -0.404 41.675 42.059 0.032 0.000 0.896 80 L HN 0.320 nan 8.230 nan 0.000 0.432 81 L N -0.321 120.867 121.223 -0.059 0.000 2.056 81 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 81 L C 2.319 179.147 176.870 -0.069 0.000 1.078 81 L CA 1.813 56.619 54.840 -0.057 0.000 0.749 81 L CB -0.307 41.726 42.059 -0.043 0.000 0.901 81 L HN 0.199 nan 8.230 nan 0.000 0.433 82 E N -1.188 118.965 120.200 -0.078 0.000 2.216 82 E HA 0.004 4.354 4.350 -0.001 0.000 0.192 82 E C 0.879 177.418 176.600 -0.102 0.000 0.973 82 E CA 0.526 56.889 56.400 -0.063 0.000 0.851 82 E CB 0.091 29.777 29.700 -0.023 0.000 0.804 82 E HN 0.485 nan 8.360 nan 0.000 0.477 83 N N 0.796 119.362 118.700 -0.223 0.000 2.230 83 N HA 0.009 4.748 4.740 -0.001 0.000 0.202 83 N C 0.038 175.418 175.510 -0.218 0.000 1.119 83 N CA 0.429 53.328 53.050 -0.252 0.000 0.851 83 N CB 1.189 39.444 38.487 -0.386 0.000 0.990 83 N HN 0.130 nan 8.380 nan 0.000 0.497 84 T N -3.079 111.370 114.554 -0.175 0.000 2.864 84 T HA 0.364 4.714 4.350 -0.001 0.000 0.299 84 T C -0.764 173.901 174.700 -0.059 0.000 1.166 84 T CA -0.678 61.362 62.100 -0.099 0.000 1.007 84 T CB 2.375 71.191 68.868 -0.087 0.000 1.219 84 T HN -0.247 nan 8.240 nan 0.000 0.506 85 D N 0.492 120.873 120.400 -0.031 0.000 2.462 85 D HA 0.148 4.787 4.640 -0.001 0.000 0.221 85 D C 0.424 176.722 176.300 -0.004 0.000 1.173 85 D CA -0.134 53.855 54.000 -0.018 0.000 0.831 85 D CB 0.591 41.384 40.800 -0.011 0.000 1.001 85 D HN 0.795 nan 8.370 nan 0.000 0.499 86 E N 0.528 120.727 120.200 -0.002 0.000 2.373 86 E HA 0.229 4.579 4.350 -0.001 0.000 0.263 86 E C -0.061 176.556 176.600 0.028 0.000 1.073 86 E CA -0.795 55.615 56.400 0.016 0.000 0.894 86 E CB 1.512 31.223 29.700 0.019 0.000 1.008 86 E HN -0.103 nan 8.360 nan 0.000 0.420 87 L N 2.795 124.046 121.223 0.047 0.000 2.278 87 L HA 0.271 4.610 4.340 -0.001 0.000 0.287 87 L C -0.789 176.126 176.870 0.076 0.000 1.072 87 L CA -0.098 54.783 54.840 0.068 0.000 0.819 87 L CB 0.313 42.425 42.059 0.089 0.000 1.176 87 L HN 0.514 nan 8.230 nan 0.000 0.435 88 I N 6.365 126.977 120.570 0.070 0.000 2.308 88 I HA 0.167 4.336 4.170 -0.001 0.000 0.293 88 I C -0.317 175.875 176.117 0.125 0.000 1.078 88 I CA -0.382 60.968 61.300 0.084 0.000 1.292 88 I CB 0.820 38.853 38.000 0.056 0.000 1.423 88 I HN 0.280 nan 8.210 nan 0.000 0.493 89 V N 6.544 126.566 119.914 0.181 0.000 2.406 89 V HA 0.172 4.292 4.120 -0.001 0.000 0.272 89 V C -0.167 176.101 176.094 0.289 0.000 1.043 89 V CA -0.285 62.185 62.300 0.283 0.000 0.915 89 V CB 0.986 32.982 31.823 0.288 0.000 0.988 89 V HN 0.807 nan 8.190 nan 0.000 0.466 90 C N 8.128 127.602 119.300 0.290 0.000 2.335 90 C HA 0.441 4.900 4.460 -0.001 0.000 0.318 90 C C -2.263 172.863 174.990 0.226 0.000 1.150 90 C CA -1.502 57.641 59.018 0.209 0.000 1.466 90 C CB 0.978 28.818 27.740 0.167 0.000 2.024 90 C HN 0.623 nan 8.230 nan 0.000 0.429 91 P HA 0.202 nan 4.420 nan 0.000 0.275 91 P C 0.178 177.518 177.300 0.067 0.000 1.227 91 P CA 0.669 63.706 63.100 -0.104 0.000 0.781 91 P CB 0.808 32.144 31.700 -0.607 0.000 0.906 92 G N 2.238 111.144 108.800 0.178 0.000 2.360 92 G HA2 0.450 4.410 3.960 -0.001 0.000 0.279 92 G HA3 0.450 4.410 3.960 -0.001 0.000 0.279 92 G C 0.063 174.979 174.900 0.026 0.000 1.189 92 G CA -0.338 44.847 45.100 0.142 0.000 0.941 92 G HN 0.473 nan 8.290 nan 0.000 0.445 93 V N 1.526 121.412 119.914 -0.047 0.000 2.919 93 V HA 0.813 4.933 4.120 -0.001 0.000 0.316 93 V C 0.093 176.166 176.094 -0.035 0.000 1.077 93 V CA -1.006 61.254 62.300 -0.066 0.000 0.977 93 V CB 1.674 33.418 31.823 -0.132 0.000 1.039 93 V HN 0.937 nan 8.190 nan 0.000 0.441 94 Y N -0.064 120.169 120.300 -0.111 0.000 2.795 94 Y HA 0.614 5.163 4.550 -0.000 0.000 0.274 94 Y C -0.290 175.564 175.900 -0.077 0.000 1.035 94 Y CA -0.166 57.867 58.100 -0.112 0.000 1.252 94 Y CB 0.123 38.523 38.460 -0.099 0.000 1.399 94 Y HN 0.818 nan 8.280 nan 0.000 0.579 95 D N -0.670 119.460 120.400 -0.450 0.000 2.779 95 D HA 0.239 4.879 4.640 -0.001 0.000 0.331 95 D C 0.975 177.118 176.300 -0.261 0.000 1.331 95 D CA -0.148 53.674 54.000 -0.297 0.000 0.866 95 D CB 0.810 41.445 40.800 -0.275 0.000 1.409 95 D HN 0.048 nan 8.370 nan 0.000 0.486 96 G N -0.289 108.415 108.800 -0.160 0.000 2.408 96 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 96 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 96 G C 1.364 176.194 174.900 -0.116 0.000 1.150 96 G CA 1.141 46.175 45.100 -0.110 0.000 0.776 96 G HN 0.331 nan 8.290 nan 0.000 0.542 97 L N 1.914 123.054 121.223 -0.138 0.000 2.027 97 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 97 L C 3.168 179.948 176.870 -0.152 0.000 1.074 97 L CA 2.615 57.389 54.840 -0.111 0.000 0.745 97 L CB -0.729 41.279 42.059 -0.086 0.000 0.898 97 L HN 0.327 nan 8.230 nan 0.000 0.433 98 S N -0.355 115.171 115.700 -0.290 0.000 2.368 98 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 98 S C 2.128 176.621 174.600 -0.178 0.000 1.030 98 S CA 0.957 58.994 58.200 -0.272 0.000 0.999 98 S CB -1.176 61.727 63.200 -0.496 0.000 0.844 98 S HN 0.518 nan 8.310 nan 0.000 0.459 99 A N 2.610 125.321 122.820 -0.182 0.000 1.902 99 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 99 A C 2.378 179.930 177.584 -0.053 0.000 1.181 99 A CA 1.153 53.126 52.037 -0.107 0.000 0.623 99 A CB -0.543 18.397 19.000 -0.100 0.000 0.818 99 A HN 0.376 nan 8.150 nan 0.000 0.443 100 R N -0.408 120.063 120.500 -0.048 0.000 2.120 100 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 100 R C 2.136 178.440 176.300 0.006 0.000 1.123 100 R CA 1.777 57.870 56.100 -0.011 0.000 0.975 100 R CB -1.371 28.925 30.300 -0.007 0.000 0.866 100 R HN 0.596 nan 8.270 nan 0.000 0.446 101 T N 1.031 115.579 114.554 -0.010 0.000 2.777 101 T HA -0.055 4.295 4.350 -0.001 0.000 0.266 101 T C 1.926 176.661 174.700 0.059 0.000 1.040 101 T CA 1.384 63.493 62.100 0.015 0.000 1.141 101 T CB -0.200 68.667 68.868 -0.001 0.000 0.868 101 T HN 0.333 nan 8.240 nan 0.000 0.444 102 A N 1.374 124.214 122.820 0.034 0.000 1.933 102 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 102 A C 2.310 180.025 177.584 0.217 0.000 1.175 102 A CA 1.548 53.647 52.037 0.103 0.000 0.628 102 A CB -0.702 18.249 19.000 -0.083 0.000 0.814 102 A HN 0.466 nan 8.150 nan 0.000 0.444 103 M N -1.118 118.548 119.600 0.110 0.000 2.132 103 M HA -0.145 4.335 4.480 -0.001 0.000 0.263 103 M C 2.183 178.534 176.300 0.086 0.000 1.065 103 M CA 1.882 57.242 55.300 0.099 0.000 1.122 103 M CB -0.381 32.254 32.600 0.059 0.000 1.365 103 M HN 0.632 nan 8.290 nan 0.000 0.411 104 E N 1.126 121.369 120.200 0.071 0.000 2.118 104 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 104 E C 1.639 178.269 176.600 0.050 0.000 0.992 104 E CA 1.130 57.560 56.400 0.051 0.000 0.804 104 E CB -0.094 29.631 29.700 0.042 0.000 0.741 104 E HN 0.526 nan 8.360 nan 0.000 0.458 105 L N -0.542 120.735 121.223 0.091 0.000 2.599 105 L HA 0.177 4.517 4.340 -0.001 0.000 0.230 105 L C 1.410 178.246 176.870 -0.057 0.000 1.141 105 L CA 0.407 55.277 54.840 0.050 0.000 0.877 105 L CB 0.170 42.320 42.059 0.151 0.000 1.009 105 L HN 0.415 nan 8.230 nan 0.000 0.447 106 G N -0.309 108.494 108.800 0.004 0.000 2.136 106 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.242 106 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.242 106 G C 0.146 174.996 174.900 -0.084 0.000 0.989 106 G CA -0.495 44.576 45.100 -0.049 0.000 0.682 106 G HN 0.153 nan 8.290 nan 0.000 0.522 107 F N 0.243 120.197 119.950 0.007 0.000 2.602 107 F HA 0.330 4.857 4.527 -0.000 0.000 0.367 107 F C 1.782 177.598 175.800 0.025 0.000 1.126 107 F CA 0.257 58.265 58.000 0.014 0.000 1.321 107 F CB 0.720 39.728 39.000 0.014 0.000 1.094 107 F HN -0.154 nan 8.300 nan 0.000 0.594 108 K N 0.600 121.110 120.400 0.183 0.000 2.400 108 K HA 0.111 4.431 4.320 -0.001 0.000 0.194 108 K C 0.161 176.841 176.600 0.133 0.000 1.033 108 K CA 0.346 56.708 56.287 0.124 0.000 1.021 108 K CB 0.283 32.835 32.500 0.087 0.000 0.808 108 K HN 0.457 nan 8.250 nan 0.000 0.505 109 S N -0.154 115.647 115.700 0.169 0.000 2.543 109 S HA 0.565 5.035 4.470 -0.001 0.000 0.274 109 S C -1.932 172.751 174.600 0.137 0.000 1.149 109 S CA -0.770 57.510 58.200 0.133 0.000 0.866 109 S CB 0.711 63.980 63.200 0.114 0.000 1.111 109 S HN -0.068 nan 8.310 nan 0.000 0.457 110 L N 3.004 124.289 121.223 0.103 0.000 2.323 110 L HA 0.649 4.988 4.340 -0.001 0.000 0.265 110 L C -0.855 176.101 176.870 0.145 0.000 1.012 110 L CA -0.575 54.314 54.840 0.081 0.000 0.820 110 L CB 1.597 43.675 42.059 0.031 0.000 1.334 110 L HN 0.804 nan 8.230 nan 0.000 0.427 111 Y N 2.167 122.466 120.300 -0.001 0.000 2.338 111 Y HA 0.573 5.122 4.550 -0.001 0.000 0.333 111 Y C -0.579 175.321 175.900 -0.001 0.000 0.968 111 Y CA -0.905 57.204 58.100 0.014 0.000 1.123 111 Y CB 1.663 40.148 38.460 0.042 0.000 1.165 111 Y HN 0.608 nan 8.280 nan 0.000 0.452 112 M N 7.808 127.158 119.600 -0.417 0.000 2.084 112 M HA 0.253 4.733 4.480 -0.001 0.000 0.351 112 M C -0.404 175.429 176.300 -0.778 0.000 1.240 112 M CA -0.403 54.624 55.300 -0.455 0.000 1.083 112 M CB 0.662 33.114 32.600 -0.247 0.000 1.593 112 M HN 0.853 nan 8.290 nan 0.000 0.463 113 T N 1.677 115.833 114.554 -0.662 0.000 2.910 113 T HA 0.427 4.777 4.350 -0.001 0.000 0.293 113 T C 1.056 175.610 174.700 -0.243 0.000 1.015 113 T CA -0.318 61.460 62.100 -0.537 0.000 1.094 113 T CB 1.485 70.109 68.868 -0.406 0.000 0.968 113 T HN 0.797 nan 8.240 nan 0.000 0.521 114 G N 0.932 109.655 108.800 -0.127 0.000 2.396 114 G HA2 0.139 4.099 3.960 -0.001 0.000 0.214 114 G HA3 0.139 4.099 3.960 -0.001 0.000 0.214 114 G C 1.737 176.610 174.900 -0.045 0.000 1.166 114 G CA 0.458 45.541 45.100 -0.028 0.000 0.793 114 G HN 1.045 nan 8.290 nan 0.000 0.533 115 A N 0.910 123.675 122.820 -0.093 0.000 1.902 115 A HA 0.157 4.476 4.320 -0.001 0.000 0.217 115 A C 2.651 180.160 177.584 -0.125 0.000 1.181 115 A CA 2.120 54.108 52.037 -0.083 0.000 0.623 115 A CB -0.981 17.958 19.000 -0.103 0.000 0.818 115 A HN 0.490 nan 8.150 nan 0.000 0.443 116 G N -1.257 107.417 108.800 -0.210 0.000 2.402 116 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.216 116 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.216 116 G C 1.561 176.427 174.900 -0.057 0.000 1.162 116 G CA 1.555 46.533 45.100 -0.203 0.000 0.777 116 G HN 0.421 nan 8.290 nan 0.000 0.539 117 T N 1.137 115.679 114.554 -0.021 0.000 2.720 117 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 117 T C 2.637 177.341 174.700 0.006 0.000 1.037 117 T CA 1.836 63.942 62.100 0.011 0.000 1.144 117 T CB -0.506 68.350 68.868 -0.020 0.000 0.864 117 T HN 0.296 nan 8.240 nan 0.000 0.444 118 T N 1.940 116.490 114.554 -0.007 0.000 2.737 118 T HA 0.008 4.358 4.350 -0.001 0.000 0.265 118 T C 2.432 177.131 174.700 -0.002 0.000 1.038 118 T CA 1.143 63.245 62.100 0.003 0.000 1.144 118 T CB -0.553 68.323 68.868 0.014 0.000 0.866 118 T HN 0.433 nan 8.240 nan 0.000 0.434 119 A N 0.870 123.673 122.820 -0.028 0.000 1.902 119 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 119 A C 2.570 180.140 177.584 -0.023 0.000 1.181 119 A CA 2.095 54.108 52.037 -0.041 0.000 0.623 119 A CB -0.947 17.997 19.000 -0.093 0.000 0.818 119 A HN 0.440 nan 8.150 nan 0.000 0.443 120 S N -1.016 114.679 115.700 -0.008 0.000 2.362 120 S HA -0.062 4.408 4.470 -0.001 0.000 0.221 120 S C 2.181 176.827 174.600 0.075 0.000 1.032 120 S CA 1.003 59.249 58.200 0.077 0.000 0.973 120 S CB -0.252 63.105 63.200 0.261 0.000 0.849 120 S HN 0.585 nan 8.310 nan 0.000 0.465 121 R N -0.007 120.529 120.500 0.060 0.000 2.153 121 R HA 0.221 4.560 4.340 -0.001 0.000 0.218 121 R C 1.577 177.899 176.300 0.036 0.000 1.072 121 R CA 0.949 57.076 56.100 0.044 0.000 0.990 121 R CB -0.075 30.242 30.300 0.028 0.000 0.889 121 R HN 0.403 nan 8.270 nan 0.000 0.452 122 L N -1.639 119.602 121.223 0.029 0.000 2.781 122 L HA 0.323 4.662 4.340 -0.001 0.000 0.245 122 L C 0.857 177.740 176.870 0.021 0.000 1.118 122 L CA 0.096 54.952 54.840 0.026 0.000 0.918 122 L CB 0.783 42.856 42.059 0.024 0.000 1.246 122 L HN 0.292 nan 8.230 nan 0.000 0.526 123 G N 1.075 109.886 108.800 0.018 0.000 2.249 123 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.273 123 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.273 123 G C 0.028 174.933 174.900 0.009 0.000 1.036 123 G CA 0.200 45.309 45.100 0.014 0.000 0.824 123 G HN 0.326 nan 8.290 nan 0.000 0.504 124 Q N -0.796 119.008 119.800 0.007 0.000 2.458 124 Q HA 0.581 4.920 4.340 -0.001 0.000 0.282 124 Q C -2.433 173.572 176.000 0.009 0.000 1.106 124 Q CA -1.737 54.072 55.803 0.009 0.000 0.814 124 Q CB 2.345 31.092 28.738 0.015 0.000 1.425 124 Q HN 0.251 nan 8.270 nan 0.000 0.437 125 P HA 0.074 nan 4.420 nan 0.000 0.276 125 P C -0.479 176.841 177.300 0.034 0.000 1.261 125 P CA -0.277 62.835 63.100 0.019 0.000 0.800 125 P CB 0.510 32.219 31.700 0.015 0.000 1.066 126 D N 0.589 121.021 120.400 0.052 0.000 2.608 126 D HA 0.150 4.789 4.640 -0.001 0.000 0.224 126 D C -0.270 176.067 176.300 0.062 0.000 1.123 126 D CA 0.227 54.266 54.000 0.065 0.000 1.030 126 D CB -1.233 39.625 40.800 0.096 0.000 1.093 126 D HN 0.189 nan 8.370 nan 0.000 0.497 127 L N 1.577 122.831 121.223 0.052 0.000 3.083 127 L HA 0.407 4.747 4.340 -0.001 0.000 0.286 127 L C 0.796 177.697 176.870 0.052 0.000 1.307 127 L CA -0.702 54.166 54.840 0.047 0.000 0.897 127 L CB 0.289 42.368 42.059 0.035 0.000 1.306 127 L HN 0.303 nan 8.230 nan 0.000 0.569 128 A N -0.108 122.753 122.820 0.069 0.000 2.822 128 A HA -0.228 4.092 4.320 -0.001 0.000 0.287 128 A C 1.084 178.714 177.584 0.077 0.000 1.479 128 A CA 1.300 53.390 52.037 0.088 0.000 0.779 128 A CB -2.029 17.017 19.000 0.078 0.000 1.022 128 A HN 0.595 nan 8.150 nan 0.000 0.532 129 I N -0.621 119.987 120.570 0.062 0.000 2.628 129 I HA 0.130 4.300 4.170 -0.001 0.000 0.255 129 I C 1.681 177.821 176.117 0.039 0.000 1.119 129 I CA 0.789 62.115 61.300 0.044 0.000 1.448 129 I CB -0.133 37.887 38.000 0.033 0.000 1.133 129 I HN 0.673 nan 8.210 nan 0.000 0.438 130 A N 1.612 124.457 122.820 0.042 0.000 2.477 130 A HA 0.296 4.616 4.320 -0.001 0.000 0.246 130 A C -0.044 177.525 177.584 -0.025 0.000 1.078 130 A CA 0.125 52.168 52.037 0.011 0.000 0.770 130 A CB 0.214 19.222 19.000 0.013 0.000 1.011 130 A HN 0.352 nan 8.150 nan 0.000 0.494 131 Q N 0.625 120.349 119.800 -0.126 0.000 2.990 131 Q HA 0.365 4.705 4.340 -0.001 0.000 0.255 131 Q C 0.866 176.482 176.000 -0.639 0.000 1.040 131 Q CA -1.079 54.542 55.803 -0.303 0.000 0.897 131 Q CB 0.502 29.175 28.738 -0.108 0.000 1.429 131 Q HN 0.620 nan 8.270 nan 0.000 0.497 132 L N 1.057 121.835 121.223 -0.742 0.000 2.013 132 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 132 L C 2.354 179.089 176.870 -0.225 0.000 1.073 132 L CA 2.194 56.677 54.840 -0.595 0.000 0.753 132 L CB -0.839 41.047 42.059 -0.288 0.000 0.890 132 L HN 0.755 nan 8.230 nan 0.000 0.432 133 H N -0.350 118.610 119.070 -0.183 0.000 2.319 133 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 133 H C 1.621 176.904 175.328 -0.075 0.000 1.092 133 H CA 2.165 58.161 56.048 -0.087 0.000 1.302 133 H CB -0.120 29.605 29.762 -0.062 0.000 1.373 133 H HN 0.497 nan 8.280 nan 0.000 0.497 134 D N 0.467 120.792 120.400 -0.125 0.000 2.117 134 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 134 D C 2.404 178.605 176.300 -0.165 0.000 0.987 134 D CA 0.961 54.872 54.000 -0.148 0.000 0.829 134 D CB 0.011 40.791 40.800 -0.032 0.000 0.961 134 D HN 0.393 nan 8.370 nan 0.000 0.460 135 M N 0.505 120.018 119.600 -0.145 0.000 2.099 135 M HA -0.080 4.400 4.480 -0.001 0.000 0.262 135 M C 2.254 178.520 176.300 -0.057 0.000 1.067 135 M CA 0.938 56.203 55.300 -0.058 0.000 1.124 135 M CB -0.926 31.691 32.600 0.028 0.000 1.353 135 M HN -0.016 nan 8.290 nan 0.000 0.410 136 R N 0.500 120.993 120.500 -0.011 0.000 2.075 136 R HA -0.162 4.178 4.340 -0.001 0.000 0.232 136 R C 1.468 177.686 176.300 -0.136 0.000 1.126 136 R CA 1.678 57.772 56.100 -0.010 0.000 0.963 136 R CB -0.122 30.254 30.300 0.128 0.000 0.858 136 R HN 0.250 nan 8.270 nan 0.000 0.435 137 D N 0.279 120.548 120.400 -0.218 0.000 2.117 137 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 137 D C 1.577 177.779 176.300 -0.163 0.000 0.987 137 D CA 1.156 55.020 54.000 -0.227 0.000 0.829 137 D CB -0.430 40.149 40.800 -0.369 0.000 0.961 137 D HN 0.212 nan 8.370 nan 0.000 0.460 138 N N 0.039 118.646 118.700 -0.154 0.000 2.188 138 N HA -0.050 4.690 4.740 -0.001 0.000 0.184 138 N C 1.506 176.932 175.510 -0.140 0.000 1.018 138 N CA 1.344 54.321 53.050 -0.122 0.000 0.858 138 N CB -0.147 38.282 38.487 -0.097 0.000 0.989 138 N HN 0.090 nan 8.380 nan 0.000 0.426 139 A N -0.070 122.636 122.820 -0.190 0.000 1.930 139 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 139 A C 1.997 179.473 177.584 -0.179 0.000 1.175 139 A CA 1.844 53.740 52.037 -0.236 0.000 0.627 139 A CB -0.868 17.859 19.000 -0.455 0.000 0.815 139 A HN 0.486 nan 8.150 nan 0.000 0.443 140 D N -1.099 119.204 120.400 -0.161 0.000 2.117 140 D HA -0.201 4.439 4.640 -0.001 0.000 0.197 140 D C 1.924 178.171 176.300 -0.088 0.000 0.987 140 D CA 1.681 55.611 54.000 -0.117 0.000 0.829 140 D CB -0.146 40.589 40.800 -0.109 0.000 0.961 140 D HN 0.300 nan 8.370 nan 0.000 0.460 141 M N 0.274 119.821 119.600 -0.088 0.000 2.067 141 M HA -0.127 4.353 4.480 -0.001 0.000 0.260 141 M C 2.056 178.323 176.300 -0.055 0.000 1.069 141 M CA 1.425 56.686 55.300 -0.065 0.000 1.117 141 M CB -0.496 32.064 32.600 -0.066 0.000 1.334 141 M HN 0.203 nan 8.290 nan 0.000 0.407 142 I N 0.573 121.100 120.570 -0.072 0.000 2.202 142 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 142 I C 2.556 178.651 176.117 -0.037 0.000 1.091 142 I CA 1.195 62.458 61.300 -0.062 0.000 1.368 142 I CB -0.657 37.291 38.000 -0.086 0.000 1.058 142 I HN 0.336 nan 8.210 nan 0.000 0.410 143 A N 0.699 123.495 122.820 -0.040 0.000 2.070 143 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 143 A C 1.656 179.258 177.584 0.030 0.000 1.159 143 A CA 1.892 53.925 52.037 -0.006 0.000 0.656 143 A CB -0.786 18.207 19.000 -0.012 0.000 0.800 143 A HN 0.544 nan 8.150 nan 0.000 0.453 144 N N -0.730 117.988 118.700 0.029 0.000 2.203 144 N HA 0.302 5.042 4.740 -0.001 0.000 0.207 144 N C 1.007 176.554 175.510 0.063 0.000 1.130 144 N CA -0.149 52.950 53.050 0.081 0.000 0.861 144 N CB 0.217 38.752 38.487 0.080 0.000 1.005 144 N HN 0.359 nan 8.380 nan 0.000 0.507 145 L N -0.095 121.146 121.223 0.031 0.000 2.043 145 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 145 L C 0.346 177.241 176.870 0.041 0.000 1.075 145 L CA 1.169 56.026 54.840 0.027 0.000 0.752 145 L CB -0.128 41.938 42.059 0.012 0.000 0.891 145 L HN 0.277 nan 8.230 nan 0.000 0.432 146 D N -1.455 118.968 120.400 0.040 0.000 2.505 146 D HA 0.205 4.844 4.640 -0.001 0.000 0.250 146 D C -1.968 174.317 176.300 -0.025 0.000 1.164 146 D CA -2.272 51.755 54.000 0.045 0.000 0.870 146 D CB 1.781 42.621 40.800 0.068 0.000 1.160 146 D HN -0.234 nan 8.370 nan 0.000 0.549 147 P HA -0.014 nan 4.420 nan 0.000 0.221 147 P C 0.354 177.179 177.300 -0.791 0.000 1.145 147 P CA 0.895 63.634 63.100 -0.601 0.000 0.795 147 P CB 0.020 31.081 31.700 -1.065 0.000 0.775 148 F N -1.797 118.064 119.950 -0.149 0.000 2.668 148 F HA 0.380 4.907 4.527 -0.000 0.000 0.301 148 F C 1.688 177.457 175.800 -0.050 0.000 1.106 148 F CA -0.550 57.384 58.000 -0.110 0.000 1.289 148 F CB -0.265 38.674 39.000 -0.102 0.000 1.006 148 F HN -0.187 nan 8.300 nan 0.000 0.535 149 G N 0.729 109.574 108.800 0.074 0.000 2.510 149 G HA2 0.415 4.375 3.960 -0.001 0.000 0.280 149 G HA3 0.415 4.375 3.960 -0.001 0.000 0.280 149 G C -2.420 172.516 174.900 0.061 0.000 1.386 149 G CA -1.238 43.906 45.100 0.072 0.000 1.047 149 G HN -0.134 nan 8.290 nan 0.000 0.527 150 P HA 0.244 nan 4.420 nan 0.000 0.271 150 P C -2.510 174.828 177.300 0.064 0.000 1.218 150 P CA -1.028 62.115 63.100 0.072 0.000 0.780 150 P CB 0.610 32.363 31.700 0.089 0.000 0.901 151 P HA 0.122 nan 4.420 nan 0.000 0.269 151 P C -0.706 176.629 177.300 0.059 0.000 1.215 151 P CA -0.091 63.046 63.100 0.061 0.000 0.780 151 P CB 0.430 32.167 31.700 0.061 0.000 0.898 152 L N 3.428 124.680 121.223 0.048 0.000 2.305 152 L HA 0.453 4.793 4.340 -0.001 0.000 0.284 152 L C -0.529 176.369 176.870 0.047 0.000 1.013 152 L CA -0.607 54.257 54.840 0.041 0.000 0.819 152 L CB 0.635 42.697 42.059 0.005 0.000 1.227 152 L HN 0.232 nan 8.230 nan 0.000 0.417 153 I N 4.944 125.569 120.570 0.092 0.000 2.353 153 I HA 0.648 4.818 4.170 -0.001 0.000 0.293 153 I C 0.078 176.308 176.117 0.188 0.000 0.992 153 I CA -0.352 61.022 61.300 0.124 0.000 1.268 153 I CB 1.559 39.654 38.000 0.157 0.000 1.387 153 I HN 0.789 nan 8.210 nan 0.000 0.478 154 A N 4.737 127.640 122.820 0.139 0.000 2.386 154 A HA 0.436 4.755 4.320 -0.001 0.000 0.311 154 A C -0.858 176.778 177.584 0.086 0.000 1.068 154 A CA -0.658 51.422 52.037 0.072 0.000 0.743 154 A CB 1.348 20.303 19.000 -0.074 0.000 1.258 154 A HN 0.653 nan 8.150 nan 0.000 0.429 155 D N 1.739 122.105 120.400 -0.056 0.000 2.455 155 D HA 0.219 4.858 4.640 -0.001 0.000 0.241 155 D C 0.814 177.133 176.300 0.032 0.000 1.138 155 D CA 0.293 54.100 54.000 -0.322 0.000 0.877 155 D CB 0.523 41.266 40.800 -0.094 0.000 1.187 155 D HN 0.502 nan 8.370 nan 0.000 0.451 156 M N 0.403 119.974 119.600 -0.049 0.000 2.416 156 M HA 0.247 4.727 4.480 -0.001 0.000 0.337 156 M C 0.154 176.335 176.300 -0.198 0.000 1.074 156 M CA -0.630 54.685 55.300 0.026 0.000 0.968 156 M CB 0.560 33.086 32.600 -0.124 0.000 1.472 156 M HN 0.105 nan 8.290 nan 0.000 0.539 157 D N 1.945 122.293 120.400 -0.088 0.000 3.574 157 D HA -0.266 4.374 4.640 -0.001 0.000 0.153 157 D C 0.752 176.946 176.300 -0.177 0.000 0.965 157 D CA 3.036 56.969 54.000 -0.111 0.000 1.047 157 D CB -0.919 39.796 40.800 -0.142 0.000 0.492 157 D HN 0.590 nan 8.370 nan 0.000 0.492 158 T N -1.973 112.400 114.554 -0.301 0.000 3.105 158 T HA 0.474 4.824 4.350 -0.001 0.000 0.253 158 T C 1.309 175.830 174.700 -0.298 0.000 1.047 158 T CA 1.094 63.075 62.100 -0.197 0.000 0.944 158 T CB 0.682 69.483 68.868 -0.113 0.000 1.016 158 T HN 1.124 nan 8.240 nan 0.000 0.544 159 G N 1.372 109.815 108.800 -0.595 0.000 2.175 159 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.244 159 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.244 159 G C 0.440 175.112 174.900 -0.381 0.000 0.982 159 G CA -0.054 44.763 45.100 -0.471 0.000 0.641 159 G HN 0.706 nan 8.290 nan 0.000 0.527 160 Y N -1.853 118.428 120.300 -0.031 0.000 4.490 160 Y HA -0.040 4.510 4.550 0.001 0.000 0.233 160 Y C 1.623 177.508 175.900 -0.025 0.000 1.101 160 Y CA 1.660 59.745 58.100 -0.026 0.000 2.010 160 Y CB -1.529 36.909 38.460 -0.037 0.000 1.622 160 Y HN 1.918 nan 8.280 nan 0.000 0.675 161 G N -1.474 107.336 108.800 0.017 0.000 2.368 161 G HA2 0.459 4.418 3.960 -0.001 0.000 0.269 161 G HA3 0.459 4.418 3.960 -0.001 0.000 0.269 161 G C 0.073 174.967 174.900 -0.011 0.000 1.291 161 G CA -0.221 44.888 45.100 0.015 0.000 0.903 161 G HN 0.684 nan 8.290 nan 0.000 0.483 162 G N -0.262 108.534 108.800 -0.006 0.000 2.553 162 G HA2 0.529 4.489 3.960 -0.001 0.000 0.278 162 G HA3 0.529 4.489 3.960 -0.001 0.000 0.278 162 G C -0.583 174.305 174.900 -0.020 0.000 1.349 162 G CA 0.130 45.223 45.100 -0.012 0.000 1.037 162 G HN 0.481 nan 8.290 nan 0.000 0.508 163 P HA -0.121 nan 4.420 nan 0.000 0.217 163 P C 1.928 179.211 177.300 -0.028 0.000 1.148 163 P CA 0.999 64.083 63.100 -0.028 0.000 0.828 163 P CB 0.093 31.779 31.700 -0.024 0.000 0.783 164 I N -1.582 118.976 120.570 -0.021 0.000 2.226 164 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 164 I C 2.466 178.566 176.117 -0.028 0.000 1.100 164 I CA 1.368 62.656 61.300 -0.021 0.000 1.374 164 I CB -0.520 37.471 38.000 -0.014 0.000 1.057 164 I HN -0.094 nan 8.210 nan 0.000 0.413 165 M N -0.310 119.275 119.600 -0.025 0.000 2.236 165 M HA -0.080 4.400 4.480 -0.001 0.000 0.266 165 M C 2.451 178.728 176.300 -0.040 0.000 1.070 165 M CA 1.273 56.559 55.300 -0.024 0.000 1.137 165 M CB -0.781 31.824 32.600 0.009 0.000 1.378 165 M HN 0.086 nan 8.290 nan 0.000 0.426 166 V N 0.662 120.545 119.914 -0.053 0.000 2.287 166 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 166 V C 2.700 178.745 176.094 -0.083 0.000 1.053 166 V CA 1.978 64.231 62.300 -0.079 0.000 1.027 166 V CB -1.419 30.362 31.823 -0.071 0.000 0.646 166 V HN 0.472 nan 8.190 nan 0.000 0.447 167 A N -0.040 122.743 122.820 -0.062 0.000 1.883 167 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 167 A C 2.408 179.957 177.584 -0.057 0.000 1.186 167 A CA 2.204 54.206 52.037 -0.057 0.000 0.624 167 A CB -0.617 18.361 19.000 -0.037 0.000 0.822 167 A HN 0.499 nan 8.150 nan 0.000 0.444 168 R N -0.891 119.573 120.500 -0.060 0.000 2.091 168 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 168 R C 2.166 178.391 176.300 -0.125 0.000 1.136 168 R CA 2.103 58.154 56.100 -0.081 0.000 0.959 168 R CB -0.608 29.601 30.300 -0.150 0.000 0.856 168 R HN 0.501 nan 8.270 nan 0.000 0.437 169 T N 0.264 114.733 114.554 -0.143 0.000 2.708 169 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 169 T C 1.825 176.365 174.700 -0.266 0.000 1.037 169 T CA 1.542 63.524 62.100 -0.196 0.000 1.146 169 T CB -0.177 68.591 68.868 -0.166 0.000 0.865 169 T HN 0.046 nan 8.240 nan 0.000 0.435 170 V N 1.442 121.211 119.914 -0.241 0.000 2.343 170 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 170 V C 2.535 178.479 176.094 -0.251 0.000 1.051 170 V CA 1.989 64.097 62.300 -0.321 0.000 1.036 170 V CB -0.608 31.058 31.823 -0.262 0.000 0.654 170 V HN 0.568 nan 8.190 nan 0.000 0.451 171 E N -0.545 119.599 120.200 -0.093 0.000 2.051 171 E HA -0.263 4.087 4.350 -0.001 0.000 0.192 171 E C 2.209 178.841 176.600 0.055 0.000 0.991 171 E CA 1.674 58.062 56.400 -0.020 0.000 0.799 171 E CB -0.222 29.514 29.700 0.061 0.000 0.748 171 E HN 0.746 nan 8.360 nan 0.000 0.449 172 H N -1.460 117.594 119.070 -0.026 0.000 2.353 172 H HA -0.140 4.416 4.556 0.001 0.000 0.300 172 H C 1.988 177.399 175.328 0.140 0.000 1.090 172 H CA 1.338 57.416 56.048 0.049 0.000 1.327 172 H CB 0.029 29.838 29.762 0.079 0.000 1.383 172 H HN 0.295 nan 8.280 nan 0.000 0.508 173 Y N 0.899 121.217 120.300 0.031 0.000 2.145 173 Y HA -0.172 4.378 4.550 0.001 0.000 0.286 173 Y C 2.662 178.541 175.900 -0.035 0.000 1.145 173 Y CA 0.585 58.696 58.100 0.018 0.000 1.148 173 Y CB -0.696 37.806 38.460 0.070 0.000 0.981 173 Y HN 0.122 nan 8.280 nan 0.000 0.507 174 I N -0.397 120.151 120.570 -0.037 0.000 2.163 174 I HA -0.371 3.798 4.170 -0.001 0.000 0.243 174 I C 2.458 178.568 176.117 -0.011 0.000 1.085 174 I CA 1.481 62.741 61.300 -0.066 0.000 1.347 174 I CB -0.361 37.525 38.000 -0.190 0.000 1.044 174 I HN 0.106 nan 8.210 nan 0.000 0.408 175 R N 0.051 120.524 120.500 -0.046 0.000 2.127 175 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 175 R C 2.029 178.269 176.300 -0.100 0.000 1.134 175 R CA 1.471 57.519 56.100 -0.087 0.000 0.975 175 R CB -0.269 29.943 30.300 -0.146 0.000 0.865 175 R HN 0.218 nan 8.270 nan 0.000 0.447 176 S N -0.637 115.027 115.700 -0.061 0.000 2.650 176 S HA 0.118 4.588 4.470 -0.001 0.000 0.219 176 S C 0.984 175.551 174.600 -0.055 0.000 0.960 176 S CA 0.598 58.749 58.200 -0.082 0.000 0.925 176 S CB 0.816 63.975 63.200 -0.068 0.000 0.775 176 S HN 0.676 nan 8.310 nan 0.000 0.525 177 G N 1.032 109.828 108.800 -0.005 0.000 2.148 177 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 177 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 177 G C 0.168 175.126 174.900 0.098 0.000 0.981 177 G CA 0.124 45.260 45.100 0.060 0.000 0.670 177 G HN 0.426 nan 8.290 nan 0.000 0.528 178 V N 0.495 120.481 119.914 0.120 0.000 2.637 178 V HA 0.467 4.587 4.120 -0.001 0.000 0.296 178 V C 1.734 178.002 176.094 0.291 0.000 1.046 178 V CA 0.803 63.199 62.300 0.161 0.000 1.066 178 V CB 1.192 33.100 31.823 0.141 0.000 0.968 178 V HN 0.793 nan 8.190 nan 0.000 0.483 179 A N 3.578 126.482 122.820 0.139 0.000 1.970 179 A HA 0.524 4.844 4.320 -0.001 0.000 0.216 179 A C 1.076 178.525 177.584 -0.226 0.000 1.170 179 A CA 1.153 53.223 52.037 0.055 0.000 0.645 179 A CB -0.157 18.860 19.000 0.028 0.000 0.816 179 A HN 1.226 nan 8.150 nan 0.000 0.447 180 G N -3.224 105.338 108.800 -0.396 0.000 2.506 180 G HA2 0.674 4.633 3.960 -0.001 0.000 0.292 180 G HA3 0.674 4.633 3.960 -0.001 0.000 0.292 180 G C -1.307 173.359 174.900 -0.390 0.000 1.425 180 G CA 0.124 44.691 45.100 -0.890 0.000 0.788 180 G HN 1.279 nan 8.290 nan 0.000 0.490 181 A N -0.371 122.283 122.820 -0.276 0.000 2.605 181 A HA 0.796 5.115 4.320 -0.001 0.000 0.294 181 A C -1.115 176.538 177.584 0.115 0.000 1.062 181 A CA -0.532 51.562 52.037 0.096 0.000 0.682 181 A CB 1.144 20.394 19.000 0.416 0.000 1.278 181 A HN 2.133 nan 8.150 nan 0.000 0.410 182 H N -0.287 118.866 119.070 0.139 0.000 2.458 182 H HA 0.781 5.336 4.556 -0.002 0.000 0.330 182 H C -1.019 174.372 175.328 0.104 0.000 1.111 182 H CA -1.030 55.077 56.048 0.097 0.000 1.245 182 H CB 1.336 31.133 29.762 0.059 0.000 1.456 182 H HN 0.655 nan 8.280 nan 0.000 0.488 183 L N 3.437 124.806 121.223 0.243 0.000 2.376 183 L HA 0.367 4.707 4.340 -0.001 0.000 0.275 183 L C -0.369 176.655 176.870 0.256 0.000 0.987 183 L CA -0.545 54.397 54.840 0.170 0.000 0.828 183 L CB 1.352 43.478 42.059 0.111 0.000 1.249 183 L HN 1.039 nan 8.230 nan 0.000 0.409 184 E N 2.255 122.576 120.200 0.202 0.000 2.259 184 E HA 0.366 4.715 4.350 -0.001 0.000 0.257 184 E C -0.937 175.730 176.600 0.112 0.000 0.998 184 E CA -0.493 55.995 56.400 0.147 0.000 0.866 184 E CB 1.376 31.112 29.700 0.060 0.000 1.220 184 E HN 0.640 nan 8.360 nan 0.000 0.415 185 D N 0.023 120.304 120.400 -0.197 0.000 2.342 185 D HA 0.011 4.651 4.640 -0.001 0.000 0.221 185 D C 0.012 176.233 176.300 -0.133 0.000 1.101 185 D CA -0.129 53.694 54.000 -0.295 0.000 0.837 185 D CB 0.065 40.344 40.800 -0.868 0.000 0.938 185 D HN 0.316 nan 8.370 nan 0.000 0.508 186 Q N -0.069 119.687 119.800 -0.074 0.000 2.443 186 Q HA 0.277 4.616 4.340 -0.001 0.000 0.232 186 Q C -0.033 175.953 176.000 -0.023 0.000 1.026 186 Q CA -0.723 55.051 55.803 -0.047 0.000 0.924 186 Q CB 1.161 29.883 28.738 -0.026 0.000 1.256 186 Q HN 0.106 nan 8.270 nan 0.000 0.519 187 I N 1.141 121.700 120.570 -0.018 0.000 2.779 187 I HA -0.145 4.025 4.170 -0.001 0.000 0.285 187 I C 1.245 177.360 176.117 -0.002 0.000 1.134 187 I CA 0.608 61.903 61.300 -0.007 0.000 1.398 187 I CB 0.557 38.553 38.000 -0.006 0.000 1.404 187 I HN 0.616 nan 8.210 nan 0.000 0.587 188 L N 2.160 123.383 121.223 0.001 0.000 2.270 188 L HA 0.137 4.476 4.340 -0.001 0.000 0.210 188 L C 0.942 177.824 176.870 0.020 0.000 1.104 188 L CA 0.435 55.278 54.840 0.005 0.000 0.804 188 L CB -0.489 41.571 42.059 0.002 0.000 0.937 188 L HN 0.595 nan 8.230 nan 0.000 0.450 199 K N 2.369 122.751 120.400 -0.030 0.000 2.156 199 K HA 0.520 4.839 4.320 -0.001 0.000 0.271 199 K C -0.791 175.784 176.600 -0.042 0.000 0.995 199 K CA -0.604 55.664 56.287 -0.032 0.000 0.890 199 K CB 1.535 34.022 32.500 -0.022 0.000 1.073 199 K HN 0.367 nan 8.250 nan 0.000 0.454 200 V N 1.463 121.347 119.914 -0.050 0.000 2.960 200 V HA 0.718 4.837 4.120 -0.001 0.000 0.315 200 V C -0.036 176.029 176.094 -0.048 0.000 1.087 200 V CA -1.061 61.197 62.300 -0.069 0.000 0.982 200 V CB 1.416 33.172 31.823 -0.112 0.000 1.039 200 V HN 0.527 nan 8.190 nan 0.000 0.437 201 V N 0.568 120.457 119.914 -0.042 0.000 3.336 201 V HA 0.672 4.792 4.120 -0.001 0.000 0.304 201 V C 0.894 176.985 176.094 -0.005 0.000 1.073 201 V CA 0.218 62.512 62.300 -0.009 0.000 1.074 201 V CB 0.953 32.788 31.823 0.020 0.000 1.161 201 V HN 1.604 nan 8.190 nan 0.000 0.460 202 S N 0.728 116.436 115.700 0.014 0.000 2.589 202 S HA 0.181 4.651 4.470 -0.001 0.000 0.265 202 S C 1.082 175.714 174.600 0.053 0.000 1.342 202 S CA 0.461 58.673 58.200 0.020 0.000 1.005 202 S CB 0.464 63.675 63.200 0.019 0.000 0.909 202 S HN 0.946 nan 8.310 nan 0.000 0.555 203 R N 0.467 120.997 120.500 0.050 0.000 2.083 203 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 203 R C 1.224 177.589 176.300 0.107 0.000 1.137 203 R CA 2.056 58.213 56.100 0.094 0.000 0.951 203 R CB -0.585 29.750 30.300 0.057 0.000 0.851 203 R HN 0.774 nan 8.270 nan 0.000 0.434 204 D N 0.333 120.767 120.400 0.056 0.000 2.117 204 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 204 D C 1.734 178.058 176.300 0.041 0.000 0.987 204 D CA 1.331 55.351 54.000 0.034 0.000 0.829 204 D CB -0.126 40.684 40.800 0.017 0.000 0.961 204 D HN 0.417 nan 8.370 nan 0.000 0.460 205 E N -0.603 119.631 120.200 0.057 0.000 2.110 205 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 205 E C 1.932 178.594 176.600 0.103 0.000 0.988 205 E CA 0.584 57.019 56.400 0.058 0.000 0.804 205 E CB -0.168 29.562 29.700 0.050 0.000 0.745 205 E HN 0.350 nan 8.360 nan 0.000 0.458 206 Y N 1.478 121.769 120.300 -0.015 0.000 2.200 206 Y HA -0.134 4.413 4.550 -0.004 0.000 0.290 206 Y C 1.832 177.726 175.900 -0.009 0.000 1.137 206 Y CA 1.171 59.264 58.100 -0.013 0.000 1.163 206 Y CB -0.243 38.210 38.460 -0.011 0.000 0.988 206 Y HN -0.069 nan 8.280 nan 0.000 0.518 207 L N -1.148 120.013 121.223 -0.103 0.000 2.191 207 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 207 L C 2.344 179.127 176.870 -0.145 0.000 1.103 207 L CA 0.754 55.470 54.840 -0.206 0.000 0.769 207 L CB -0.706 41.291 42.059 -0.103 0.000 0.908 207 L HN 0.095 nan 8.230 nan 0.000 0.438 208 V N 0.029 119.898 119.914 -0.075 0.000 2.343 208 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 208 V C 2.680 178.731 176.094 -0.072 0.000 1.051 208 V CA 1.739 64.006 62.300 -0.054 0.000 1.036 208 V CB -0.575 31.234 31.823 -0.023 0.000 0.654 208 V HN 0.454 nan 8.190 nan 0.000 0.451 209 R N -0.330 120.121 120.500 -0.082 0.000 2.073 209 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 209 R C 2.241 178.467 176.300 -0.123 0.000 1.134 209 R CA 1.439 57.490 56.100 -0.082 0.000 0.952 209 R CB -0.509 29.773 30.300 -0.031 0.000 0.850 209 R HN 0.366 nan 8.270 nan 0.000 0.433 210 I N 0.910 121.341 120.570 -0.231 0.000 2.179 210 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 210 I C 2.565 178.618 176.117 -0.106 0.000 1.088 210 I CA 1.302 62.481 61.300 -0.203 0.000 1.357 210 I CB -0.946 36.855 38.000 -0.333 0.000 1.051 210 I HN 0.194 nan 8.210 nan 0.000 0.409 211 R N 0.877 121.314 120.500 -0.105 0.000 2.083 211 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 211 R C 2.405 178.679 176.300 -0.044 0.000 1.137 211 R CA 1.834 57.896 56.100 -0.064 0.000 0.951 211 R CB -0.175 30.089 30.300 -0.061 0.000 0.851 211 R HN 0.353 nan 8.270 nan 0.000 0.434 212 A N 0.478 123.269 122.820 -0.048 0.000 1.902 212 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 212 A C 2.326 179.890 177.584 -0.033 0.000 1.181 212 A CA 1.775 53.789 52.037 -0.038 0.000 0.623 212 A CB -0.809 18.166 19.000 -0.041 0.000 0.818 212 A HN 0.538 nan 8.150 nan 0.000 0.443 213 A N -0.647 122.154 122.820 -0.032 0.000 1.877 213 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 213 A C 2.249 179.843 177.584 0.016 0.000 1.186 213 A CA 1.821 53.851 52.037 -0.011 0.000 0.620 213 A CB -0.989 18.019 19.000 0.014 0.000 0.822 213 A HN 0.396 nan 8.150 nan 0.000 0.443 214 V N -0.094 119.834 119.914 0.022 0.000 2.295 214 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 214 V C 3.068 179.176 176.094 0.023 0.000 1.049 214 V CA 1.926 64.251 62.300 0.041 0.000 1.024 214 V CB -1.239 30.602 31.823 0.030 0.000 0.648 214 V HN 0.618 nan 8.190 nan 0.000 0.447 215 A N -0.311 122.511 122.820 0.003 0.000 1.940 215 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 215 A C 2.391 179.972 177.584 -0.004 0.000 1.176 215 A CA 2.572 54.608 52.037 -0.001 0.000 0.631 215 A CB -0.944 18.050 19.000 -0.010 0.000 0.814 215 A HN 0.518 nan 8.150 nan 0.000 0.446 216 T N 0.507 115.053 114.554 -0.015 0.000 2.708 216 T HA -0.159 4.191 4.350 -0.001 0.000 0.266 216 T C 1.978 176.661 174.700 -0.029 0.000 1.037 216 T CA 1.751 63.833 62.100 -0.030 0.000 1.146 216 T CB -0.278 68.556 68.868 -0.056 0.000 0.865 216 T HN 0.832 nan 8.240 nan 0.000 0.435 217 K N 1.497 121.889 120.400 -0.015 0.000 2.097 217 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 217 K C 2.300 178.921 176.600 0.036 0.000 1.049 217 K CA 1.229 57.525 56.287 0.015 0.000 0.933 217 K CB -0.222 32.343 32.500 0.109 0.000 0.717 217 K HN 0.222 nan 8.250 nan 0.000 0.442 218 R N 0.692 121.213 120.500 0.034 0.000 2.075 218 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 218 R C 2.652 178.963 176.300 0.019 0.000 1.126 218 R CA 1.518 57.637 56.100 0.032 0.000 0.963 218 R CB -0.287 30.030 30.300 0.028 0.000 0.858 218 R HN 0.268 nan 8.270 nan 0.000 0.435 219 R N 1.047 121.552 120.500 0.008 0.000 2.120 219 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 219 R C 1.622 177.923 176.300 0.002 0.000 1.123 219 R CA 1.223 57.325 56.100 0.003 0.000 0.975 219 R CB -0.093 30.205 30.300 -0.004 0.000 0.866 219 R HN 0.195 nan 8.270 nan 0.000 0.446 220 L N 0.521 121.743 121.223 -0.001 0.000 2.591 220 L HA 0.187 4.527 4.340 -0.001 0.000 0.228 220 L C 0.206 177.085 176.870 0.014 0.000 1.133 220 L CA 0.069 54.907 54.840 -0.002 0.000 0.880 220 L CB -0.032 42.014 42.059 -0.021 0.000 1.033 220 L HN 0.205 nan 8.230 nan 0.000 0.450 221 R N 0.151 120.666 120.500 0.024 0.000 3.416 221 R HA -0.158 4.182 4.340 -0.001 0.000 0.263 221 R C 0.208 176.538 176.300 0.051 0.000 1.053 221 R CA 0.512 56.633 56.100 0.036 0.000 0.705 221 R CB -1.971 28.346 30.300 0.029 0.000 1.124 221 R HN 0.286 nan 8.270 nan 0.000 0.444 222 S N -0.666 115.073 115.700 0.065 0.000 2.593 222 S HA 0.281 4.751 4.470 -0.001 0.000 0.297 222 S C 0.603 175.285 174.600 0.136 0.000 1.112 222 S CA -0.904 57.355 58.200 0.099 0.000 1.043 222 S CB 1.471 64.730 63.200 0.099 0.000 1.054 222 S HN 0.188 nan 8.310 nan 0.000 0.516 223 D N 2.043 122.532 120.400 0.149 0.000 2.328 223 D HA 0.130 4.770 4.640 -0.001 0.000 0.226 223 D C 0.103 176.515 176.300 0.187 0.000 1.066 223 D CA 0.001 54.087 54.000 0.143 0.000 0.861 223 D CB -0.368 40.501 40.800 0.114 0.000 0.912 223 D HN 0.557 nan 8.370 nan 0.000 0.521 224 F N 1.245 121.236 119.950 0.067 0.000 2.604 224 F HA -0.148 4.378 4.527 -0.002 0.000 0.390 224 F C 0.263 176.108 175.800 0.076 0.000 1.053 224 F CA 0.237 58.283 58.000 0.077 0.000 1.256 224 F CB 0.590 39.639 39.000 0.081 0.000 0.996 224 F HN -0.314 nan 8.300 nan 0.000 0.564 225 V N 8.484 128.184 119.914 -0.356 0.000 2.348 225 V HA 0.162 4.282 4.120 -0.001 0.000 0.270 225 V C -0.295 175.608 176.094 -0.319 0.000 1.037 225 V CA -0.690 61.471 62.300 -0.231 0.000 0.872 225 V CB 0.962 32.677 31.823 -0.179 0.000 1.002 225 V HN 0.556 nan 8.190 nan 0.000 0.464 226 L N 7.546 128.742 121.223 -0.045 0.000 2.265 226 L HA 0.567 4.907 4.340 -0.001 0.000 0.288 226 L C -0.340 176.567 176.870 0.061 0.000 1.058 226 L CA 0.382 55.257 54.840 0.059 0.000 0.809 226 L CB 0.814 42.988 42.059 0.191 0.000 1.179 226 L HN 0.511 nan 8.230 nan 0.000 0.429 227 I N 5.583 126.190 120.570 0.063 0.000 2.321 227 I HA 0.468 4.638 4.170 -0.001 0.000 0.291 227 I C 0.260 176.468 176.117 0.153 0.000 0.998 227 I CA -0.313 61.030 61.300 0.070 0.000 1.227 227 I CB 1.576 39.609 38.000 0.055 0.000 1.368 227 I HN 0.754 nan 8.210 nan 0.000 0.466 228 A N 7.322 130.258 122.820 0.193 0.000 2.310 228 A HA 0.504 4.824 4.320 -0.001 0.000 0.300 228 A C 0.051 177.784 177.584 0.249 0.000 1.269 228 A CA -0.414 51.791 52.037 0.280 0.000 0.909 228 A CB 0.185 19.402 19.000 0.362 0.000 1.144 228 A HN 0.794 nan 8.150 nan 0.000 0.540 229 R N 1.939 122.576 120.500 0.227 0.000 2.407 229 R HA 0.568 4.908 4.340 -0.001 0.000 0.303 229 R C -0.743 175.553 176.300 -0.007 0.000 0.981 229 R CA -0.075 56.068 56.100 0.072 0.000 0.905 229 R CB 1.259 31.568 30.300 0.015 0.000 1.099 229 R HN 0.586 nan 8.270 nan 0.000 0.459 230 T N 1.605 116.098 114.554 -0.101 0.000 2.824 230 T HA 0.248 4.597 4.350 -0.001 0.000 0.282 230 T C -0.541 174.047 174.700 -0.186 0.000 0.993 230 T CA -0.695 61.273 62.100 -0.220 0.000 0.967 230 T CB 1.195 69.939 68.868 -0.207 0.000 0.960 230 T HN 0.663 nan 8.240 nan 0.000 0.441 231 D N 3.615 123.902 120.400 -0.189 0.000 2.424 231 D HA 0.245 4.884 4.640 -0.001 0.000 0.220 231 D C 1.467 177.691 176.300 -0.126 0.000 1.150 231 D CA -0.019 53.897 54.000 -0.140 0.000 0.831 231 D CB 0.760 41.495 40.800 -0.109 0.000 0.981 231 D HN 0.656 nan 8.370 nan 0.000 0.500 232 A N 0.472 123.207 122.820 -0.142 0.000 2.206 232 A HA -0.044 4.276 4.320 -0.001 0.000 0.211 232 A C 2.004 179.546 177.584 -0.070 0.000 1.158 232 A CA 0.166 52.139 52.037 -0.107 0.000 0.761 232 A CB -0.123 18.806 19.000 -0.118 0.000 0.801 232 A HN 0.205 nan 8.150 nan 0.000 0.473 233 L N -0.029 121.152 121.223 -0.070 0.000 1.990 233 L HA -0.277 4.062 4.340 -0.001 0.000 0.213 233 L C 2.500 179.365 176.870 -0.008 0.000 1.072 233 L CA 2.733 57.559 54.840 -0.023 0.000 0.755 233 L CB -0.626 41.418 42.059 -0.025 0.000 0.889 233 L HN 0.611 nan 8.230 nan 0.000 0.432 234 Q N -1.111 118.673 119.800 -0.027 0.000 2.020 234 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 234 Q C 2.204 178.192 176.000 -0.019 0.000 0.982 234 Q CA 2.506 58.296 55.803 -0.023 0.000 0.838 234 Q CB -0.145 28.571 28.738 -0.038 0.000 0.899 234 Q HN 0.733 nan 8.270 nan 0.000 0.423 235 S N -1.059 114.625 115.700 -0.027 0.000 2.446 235 S HA 0.046 4.515 4.470 -0.001 0.000 0.225 235 S C 1.618 176.208 174.600 -0.017 0.000 1.016 235 S CA 0.422 58.608 58.200 -0.023 0.000 0.943 235 S CB 0.132 63.315 63.200 -0.030 0.000 0.786 235 S HN 0.436 nan 8.310 nan 0.000 0.508 236 L N 0.332 121.544 121.223 -0.018 0.000 2.749 236 L HA 0.455 4.795 4.340 -0.001 0.000 0.242 236 L C 1.157 178.031 176.870 0.007 0.000 1.103 236 L CA 0.216 55.049 54.840 -0.011 0.000 0.906 236 L CB 0.165 42.209 42.059 -0.026 0.000 1.228 236 L HN 0.592 nan 8.230 nan 0.000 0.517 237 G N -0.446 108.366 108.800 0.020 0.000 2.661 237 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.685 237 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.685 237 G C -0.255 174.700 174.900 0.093 0.000 1.298 237 G CA 0.094 45.233 45.100 0.065 0.000 0.855 237 G HN 0.038 nan 8.290 nan 0.000 0.560 238 Y N 0.299 120.611 120.300 0.020 0.000 2.114 238 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 238 Y C 2.847 178.768 175.900 0.035 0.000 1.143 238 Y CA 2.802 60.925 58.100 0.039 0.000 1.135 238 Y CB -0.114 38.382 38.460 0.060 0.000 0.980 238 Y HN 0.754 nan 8.280 nan 0.000 0.499 239 E N -0.319 119.938 120.200 0.095 0.000 2.070 239 E HA -0.314 4.035 4.350 -0.001 0.000 0.197 239 E C 2.085 178.641 176.600 -0.073 0.000 1.004 239 E CA 1.538 57.935 56.400 -0.005 0.000 0.805 239 E CB -0.185 29.553 29.700 0.064 0.000 0.744 239 E HN 0.445 nan 8.360 nan 0.000 0.451 240 E N 0.502 120.677 120.200 -0.041 0.000 2.085 240 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 240 E C 1.959 178.510 176.600 -0.081 0.000 0.994 240 E CA 1.327 57.699 56.400 -0.048 0.000 0.801 240 E CB -0.360 29.321 29.700 -0.032 0.000 0.743 240 E HN 0.229 nan 8.360 nan 0.000 0.453 241 C N 0.349 119.576 119.300 -0.120 0.000 2.432 241 C HA -0.097 4.363 4.460 -0.001 0.000 0.277 241 C C 2.480 177.387 174.990 -0.139 0.000 1.249 241 C CA 0.533 59.468 59.018 -0.138 0.000 1.725 241 C CB -0.928 26.712 27.740 -0.166 0.000 2.028 241 C HN 0.474 nan 8.230 nan 0.000 0.477 242 I N 1.222 121.650 120.570 -0.236 0.000 2.226 242 I HA -0.154 4.016 4.170 -0.001 0.000 0.245 242 I C 2.435 178.502 176.117 -0.085 0.000 1.100 242 I CA 1.635 62.826 61.300 -0.182 0.000 1.374 242 I CB -1.608 36.229 38.000 -0.270 0.000 1.057 242 I HN 0.520 nan 8.210 nan 0.000 0.413 243 E N 0.319 120.474 120.200 -0.075 0.000 2.106 243 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 243 E C 2.333 178.921 176.600 -0.020 0.000 0.984 243 E CA 0.759 57.132 56.400 -0.044 0.000 0.806 243 E CB -0.095 29.585 29.700 -0.033 0.000 0.750 243 E HN 0.461 nan 8.360 nan 0.000 0.458 244 R N 0.455 120.955 120.500 -0.001 0.000 2.092 244 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 244 R C 2.443 178.814 176.300 0.119 0.000 1.119 244 R CA 0.819 56.964 56.100 0.075 0.000 0.970 244 R CB -0.185 30.143 30.300 0.047 0.000 0.864 244 R HN 0.167 nan 8.270 nan 0.000 0.440 245 L N 0.003 121.275 121.223 0.081 0.000 2.056 245 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 245 L C 2.566 179.374 176.870 -0.104 0.000 1.078 245 L CA 1.307 56.224 54.840 0.127 0.000 0.749 245 L CB -0.337 41.861 42.059 0.231 0.000 0.901 245 L HN 0.142 nan 8.230 nan 0.000 0.433 246 R N -0.089 120.334 120.500 -0.127 0.000 2.081 246 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 246 R C 2.414 178.573 176.300 -0.235 0.000 1.131 246 R CA 1.368 57.325 56.100 -0.238 0.000 0.960 246 R CB -0.459 29.756 30.300 -0.141 0.000 0.856 246 R HN 0.353 nan 8.270 nan 0.000 0.436 247 A N 1.153 123.899 122.820 -0.124 0.000 1.902 247 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 247 A C 2.357 179.862 177.584 -0.131 0.000 1.181 247 A CA 1.637 53.614 52.037 -0.100 0.000 0.623 247 A CB -0.569 18.410 19.000 -0.035 0.000 0.818 247 A HN 0.399 nan 8.150 nan 0.000 0.443 248 A N -0.249 122.507 122.820 -0.107 0.000 1.902 248 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 248 A C 2.258 179.740 177.584 -0.169 0.000 1.181 248 A CA 1.693 53.666 52.037 -0.108 0.000 0.623 248 A CB -0.528 18.495 19.000 0.038 0.000 0.818 248 A HN 0.564 nan 8.150 nan 0.000 0.443 249 R N -0.274 119.956 120.500 -0.450 0.000 2.083 249 R HA -0.193 4.147 4.340 -0.001 0.000 0.237 249 R C 1.275 177.358 176.300 -0.361 0.000 1.137 249 R CA 2.007 57.667 56.100 -0.734 0.000 0.951 249 R CB -0.441 28.929 30.300 -1.551 0.000 0.851 249 R HN 0.407 nan 8.270 nan 0.000 0.434 250 D N 0.541 120.768 120.400 -0.289 0.000 2.178 250 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 250 D C 1.534 177.766 176.300 -0.114 0.000 0.980 250 D CA 0.972 54.866 54.000 -0.175 0.000 0.842 250 D CB -0.091 40.622 40.800 -0.144 0.000 0.948 250 D HN 0.312 nan 8.370 nan 0.000 0.472 251 E N -0.571 119.564 120.200 -0.110 0.000 2.482 251 E HA 0.083 4.433 4.350 -0.001 0.000 0.196 251 E C 1.386 177.962 176.600 -0.039 0.000 1.047 251 E CA 0.727 57.083 56.400 -0.075 0.000 0.869 251 E CB 0.526 30.170 29.700 -0.093 0.000 0.836 251 E HN 0.368 nan 8.360 nan 0.000 0.520 252 G N 0.615 109.400 108.800 -0.024 0.000 2.205 252 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.180 252 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.180 252 G C 0.462 175.430 174.900 0.114 0.000 1.004 252 G CA -0.083 45.039 45.100 0.037 0.000 0.670 252 G HN 0.458 nan 8.290 nan 0.000 0.496 253 A N 0.378 123.287 122.820 0.148 0.000 2.483 253 A HA 0.521 4.840 4.320 -0.001 0.000 0.238 253 A C 1.131 179.000 177.584 0.476 0.000 1.070 253 A CA 0.944 53.153 52.037 0.286 0.000 0.770 253 A CB 0.299 19.508 19.000 0.348 0.000 1.008 253 A HN 0.208 nan 8.150 nan 0.000 0.497 254 D N 0.031 120.622 120.400 0.318 0.000 2.301 254 D HA 0.151 4.790 4.640 -0.001 0.000 0.206 254 D C 0.012 176.240 176.300 -0.120 0.000 0.979 254 D CA 1.154 55.285 54.000 0.218 0.000 0.874 254 D CB 0.397 41.242 40.800 0.075 0.000 0.968 254 D HN 0.249 nan 8.370 nan 0.000 0.510 255 V N -0.231 119.509 119.914 -0.290 0.000 3.087 255 V HA 0.603 4.723 4.120 -0.001 0.000 0.306 255 V C 0.097 175.755 176.094 -0.727 0.000 1.187 255 V CA -1.139 60.704 62.300 -0.762 0.000 0.999 255 V CB 2.246 33.859 31.823 -0.350 0.000 1.049 255 V HN 0.053 nan 8.190 nan 0.000 0.431 256 G N 1.486 109.707 108.800 -0.964 0.000 2.432 256 G HA2 0.707 4.667 3.960 -0.001 0.000 0.331 256 G HA3 0.707 4.667 3.960 -0.001 0.000 0.331 256 G C -1.754 173.094 174.900 -0.087 0.000 1.170 256 G CA -0.584 44.355 45.100 -0.269 0.000 0.943 256 G HN 0.708 nan 8.290 nan 0.000 0.483 257 L N 1.892 123.120 121.223 0.007 0.000 2.457 257 L HA 0.544 4.884 4.340 -0.001 0.000 0.266 257 L C -1.155 175.672 176.870 -0.072 0.000 0.979 257 L CA -0.809 54.006 54.840 -0.043 0.000 0.857 257 L CB 1.558 43.539 42.059 -0.131 0.000 1.213 257 L HN 0.458 nan 8.230 nan 0.000 0.418 258 L N 3.992 125.152 121.223 -0.105 0.000 2.259 258 L HA 0.502 4.841 4.340 -0.001 0.000 0.288 258 L C -0.103 176.438 176.870 -0.548 0.000 1.051 258 L CA -0.401 54.270 54.840 -0.281 0.000 0.824 258 L CB 0.917 42.836 42.059 -0.233 0.000 1.206 258 L HN 0.759 nan 8.230 nan 0.000 0.429 259 E N 3.866 123.837 120.200 -0.382 0.000 2.313 259 E HA 0.438 4.788 4.350 -0.001 0.000 0.276 259 E C 0.571 176.968 176.600 -0.338 0.000 1.031 259 E CA 0.548 56.746 56.400 -0.337 0.000 0.857 259 E CB 1.124 30.698 29.700 -0.209 0.000 1.040 259 E HN 0.728 nan 8.360 nan 0.000 0.408 260 G N 3.972 112.613 108.800 -0.265 0.000 2.289 260 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.280 260 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.280 260 G C -0.326 174.521 174.900 -0.088 0.000 1.089 260 G CA -0.070 44.950 45.100 -0.133 0.000 0.939 260 G HN 0.354 nan 8.290 nan 0.000 0.499 261 F N -0.663 119.303 119.950 0.028 0.000 2.595 261 F HA 0.282 4.810 4.527 0.002 0.000 0.359 261 F C 2.031 177.854 175.800 0.039 0.000 1.147 261 F CA 0.180 58.212 58.000 0.053 0.000 1.341 261 F CB 0.509 39.546 39.000 0.062 0.000 1.104 261 F HN 0.145 nan 8.300 nan 0.000 0.603 262 R N 0.144 120.793 120.500 0.248 0.000 2.254 262 R HA 0.118 4.458 4.340 -0.001 0.000 0.195 262 R C -0.085 176.280 176.300 0.109 0.000 0.957 262 R CA 0.719 56.901 56.100 0.137 0.000 1.024 262 R CB 0.196 30.552 30.300 0.094 0.000 0.952 262 R HN 0.701 nan 8.270 nan 0.000 0.484 263 S N -1.576 114.194 115.700 0.116 0.000 2.588 263 S HA 0.289 4.759 4.470 -0.001 0.000 0.269 263 S C -0.059 174.540 174.600 -0.003 0.000 1.157 263 S CA -1.057 57.171 58.200 0.046 0.000 0.824 263 S CB 2.060 65.269 63.200 0.015 0.000 1.126 263 S HN -0.086 nan 8.310 nan 0.000 0.464 264 K N 0.743 121.128 120.400 -0.025 0.000 2.148 264 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 264 K C 1.964 178.509 176.600 -0.092 0.000 1.050 264 K CA 1.439 57.689 56.287 -0.061 0.000 0.942 264 K CB -0.194 32.289 32.500 -0.029 0.000 0.724 264 K HN 0.804 nan 8.250 nan 0.000 0.446 265 E N 1.643 121.801 120.200 -0.070 0.000 2.077 265 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 265 E C 2.200 178.730 176.600 -0.117 0.000 0.989 265 E CA 1.255 57.606 56.400 -0.081 0.000 0.800 265 E CB 0.072 29.733 29.700 -0.065 0.000 0.746 265 E HN 0.280 nan 8.360 nan 0.000 0.452 266 Q N -0.188 119.544 119.800 -0.114 0.000 2.119 266 Q HA -0.155 4.185 4.340 -0.001 0.000 0.201 266 Q C 2.051 177.938 176.000 -0.189 0.000 0.972 266 Q CA 1.296 57.035 55.803 -0.107 0.000 0.847 266 Q CB -0.154 28.605 28.738 0.035 0.000 0.903 266 Q HN 0.391 nan 8.270 nan 0.000 0.433 267 A N 0.708 123.214 122.820 -0.523 0.000 1.877 267 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 267 A C 2.256 179.604 177.584 -0.394 0.000 1.186 267 A CA 1.593 53.002 52.037 -1.046 0.000 0.620 267 A CB -0.907 17.596 19.000 -0.827 0.000 0.822 267 A HN 0.527 nan 8.150 nan 0.000 0.443 268 A N -0.346 122.339 122.820 -0.225 0.000 1.969 268 A HA 0.221 4.541 4.320 -0.001 0.000 0.218 268 A C 2.412 179.915 177.584 -0.134 0.000 1.169 268 A CA 1.859 53.789 52.037 -0.178 0.000 0.635 268 A CB -0.783 18.153 19.000 -0.107 0.000 0.810 268 A HN 0.984 nan 8.150 nan 0.000 0.445 269 A N -0.214 122.560 122.820 -0.076 0.000 1.929 269 A HA 0.269 4.588 4.320 -0.001 0.000 0.216 269 A C 2.450 180.121 177.584 0.146 0.000 1.176 269 A CA 1.676 53.724 52.037 0.018 0.000 0.628 269 A CB -0.839 18.146 19.000 -0.024 0.000 0.816 269 A HN 0.942 nan 8.150 nan 0.000 0.444 270 A N -0.418 122.531 122.820 0.216 0.000 1.898 270 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 270 A C 2.202 179.830 177.584 0.073 0.000 1.181 270 A CA 1.707 53.910 52.037 0.277 0.000 0.620 270 A CB -0.897 18.389 19.000 0.477 0.000 0.819 270 A HN 0.352 nan 8.150 nan 0.000 0.442 271 V N -0.106 119.735 119.914 -0.123 0.000 2.287 271 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 271 V C 3.043 179.078 176.094 -0.098 0.000 1.053 271 V CA 2.043 64.195 62.300 -0.247 0.000 1.027 271 V CB -1.189 30.311 31.823 -0.539 0.000 0.646 271 V HN 0.612 nan 8.190 nan 0.000 0.447 272 A N -0.283 122.499 122.820 -0.064 0.000 1.969 272 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 272 A C 2.362 179.961 177.584 0.026 0.000 1.169 272 A CA 1.801 53.827 52.037 -0.019 0.000 0.635 272 A CB -0.603 18.387 19.000 -0.015 0.000 0.810 272 A HN 0.569 nan 8.150 nan 0.000 0.445 273 A N -0.757 122.099 122.820 0.061 0.000 1.968 273 A HA 0.140 4.459 4.320 -0.001 0.000 0.217 273 A C 1.920 179.545 177.584 0.068 0.000 1.169 273 A CA 1.291 53.372 52.037 0.075 0.000 0.638 273 A CB -0.329 18.735 19.000 0.107 0.000 0.812 273 A HN 0.444 nan 8.150 nan 0.000 0.446 274 L N -0.781 120.497 121.223 0.093 0.000 2.616 274 L HA 0.272 4.612 4.340 -0.001 0.000 0.229 274 L C 1.317 178.286 176.870 0.164 0.000 1.110 274 L CA -0.032 54.904 54.840 0.159 0.000 0.884 274 L CB -0.086 42.151 42.059 0.297 0.000 1.115 274 L HN 0.320 nan 8.230 nan 0.000 0.481 275 A N 1.403 124.275 122.820 0.086 0.000 2.561 275 A HA 0.127 4.447 4.320 -0.001 0.000 0.234 275 A C -1.178 176.456 177.584 0.082 0.000 1.055 275 A CA -0.496 51.581 52.037 0.066 0.000 0.756 275 A CB -0.361 18.650 19.000 0.018 0.000 0.986 275 A HN 0.144 nan 8.150 nan 0.000 0.505 276 P HA 0.041 nan 4.420 nan 0.000 0.257 276 P C -0.301 177.089 177.300 0.150 0.000 1.325 276 P CA -0.146 63.006 63.100 0.087 0.000 0.850 276 P CB -0.030 31.709 31.700 0.066 0.000 1.324 277 W N 4.417 125.709 121.300 -0.013 0.000 2.253 277 W HA 0.233 4.892 4.660 -0.001 0.000 0.322 277 W C -2.147 174.369 176.519 -0.005 0.000 1.342 277 W CA -2.004 55.338 57.345 -0.004 0.000 1.218 277 W CB 0.245 29.705 29.460 0.000 0.000 1.205 277 W HN -0.023 nan 8.180 nan 0.000 0.551 278 P HA 0.180 nan 4.420 nan 0.000 0.275 278 P C -0.940 176.076 177.300 -0.474 0.000 1.227 278 P CA 0.117 63.013 63.100 -0.340 0.000 0.781 278 P CB 1.088 32.620 31.700 -0.280 0.000 0.906 279 L N 2.336 123.432 121.223 -0.211 0.000 2.319 279 L HA 0.594 4.934 4.340 -0.001 0.000 0.267 279 L C 0.210 177.158 176.870 0.131 0.000 1.011 279 L CA -1.207 53.594 54.840 -0.066 0.000 0.818 279 L CB 1.942 44.047 42.059 0.077 0.000 1.316 279 L HN 0.293 nan 8.230 nan 0.000 0.432 280 L N 2.429 123.722 121.223 0.116 0.000 2.346 280 L HA 0.554 4.893 4.340 -0.001 0.000 0.276 280 L C -1.331 175.513 176.870 -0.043 0.000 1.006 280 L CA -0.750 54.102 54.840 0.021 0.000 0.817 280 L CB 2.046 44.043 42.059 -0.103 0.000 1.272 280 L HN 0.437 nan 8.230 nan 0.000 0.421 281 L N 4.842 125.864 121.223 -0.336 0.000 2.287 281 L HA 0.477 4.816 4.340 -0.001 0.000 0.287 281 L C -0.711 175.888 176.870 -0.450 0.000 1.022 281 L CA -0.005 54.474 54.840 -0.601 0.000 0.814 281 L CB 1.172 42.502 42.059 -1.215 0.000 1.217 281 L HN 0.674 nan 8.230 nan 0.000 0.420 282 N N 2.752 121.241 118.700 -0.351 0.000 2.485 282 N HA 0.228 4.968 4.740 -0.001 0.000 0.243 282 N C -1.086 174.253 175.510 -0.286 0.000 0.987 282 N CA 0.050 52.891 53.050 -0.349 0.000 0.940 282 N CB 1.024 39.332 38.487 -0.298 0.000 1.122 282 N HN 0.569 nan 8.380 nan 0.000 0.509 283 S N 3.140 118.603 115.700 -0.394 0.000 2.430 283 S HA 0.363 4.833 4.470 -0.001 0.000 0.289 283 S C -0.603 173.950 174.600 -0.078 0.000 1.143 283 S CA -0.605 57.423 58.200 -0.287 0.000 1.067 283 S CB 0.024 62.892 63.200 -0.553 0.000 0.964 283 S HN 0.311 nan 8.310 nan 0.000 0.485 284 V N 5.659 125.586 119.914 0.021 0.000 2.311 284 V HA 0.302 4.422 4.120 -0.001 0.000 0.275 284 V C 0.216 176.377 176.094 0.111 0.000 1.022 284 V CA -0.846 61.543 62.300 0.147 0.000 0.830 284 V CB 0.901 32.804 31.823 0.133 0.000 1.012 284 V HN 0.881 nan 8.190 nan 0.000 0.452 285 E N 5.534 125.845 120.200 0.186 0.000 2.415 285 E HA 0.066 4.416 4.350 -0.001 0.000 0.260 285 E C 0.723 177.304 176.600 -0.032 0.000 1.016 285 E CA 0.547 57.011 56.400 0.107 0.000 0.924 285 E CB -0.016 29.787 29.700 0.171 0.000 0.961 285 E HN 0.593 nan 8.360 nan 0.000 0.459 286 N N 2.164 120.831 118.700 -0.055 0.000 2.782 286 N HA -0.151 4.589 4.740 -0.001 0.000 0.251 286 N C 0.087 175.456 175.510 -0.234 0.000 1.101 286 N CA 1.125 54.100 53.050 -0.126 0.000 0.764 286 N CB -1.642 36.768 38.487 -0.128 0.000 1.122 286 N HN 0.550 nan 8.380 nan 0.000 0.561 287 G N -1.101 107.571 108.800 -0.213 0.000 2.531 287 G HA2 0.282 4.242 3.960 -0.001 0.000 0.253 287 G HA3 0.282 4.242 3.960 -0.001 0.000 0.253 287 G C 0.665 175.339 174.900 -0.377 0.000 1.439 287 G CA -0.180 44.721 45.100 -0.332 0.000 1.056 287 G HN 0.404 nan 8.290 nan 0.000 0.555 288 H N -0.857 118.204 119.070 -0.015 0.000 2.551 288 H HA 0.256 4.812 4.556 0.000 0.000 0.271 288 H C 0.628 175.962 175.328 0.010 0.000 0.984 288 H CA 0.108 56.153 56.048 -0.006 0.000 1.164 288 H CB 0.313 30.070 29.762 -0.008 0.000 1.437 288 H HN 0.120 nan 8.280 nan 0.000 0.550 289 S N 2.626 118.382 115.700 0.095 0.000 2.687 289 S HA 0.304 4.773 4.470 -0.001 0.000 0.283 289 S C -1.964 172.671 174.600 0.059 0.000 1.170 289 S CA -1.095 57.158 58.200 0.088 0.000 1.008 289 S CB 1.775 65.028 63.200 0.088 0.000 1.026 289 S HN 0.177 nan 8.310 nan 0.000 0.541 290 P HA 0.196 nan 4.420 nan 0.000 0.272 290 P C -0.830 176.489 177.300 0.031 0.000 1.230 290 P CA -0.627 62.498 63.100 0.041 0.000 0.788 290 P CB 0.318 32.043 31.700 0.040 0.000 0.949 291 L N 2.592 123.831 121.223 0.027 0.000 2.360 291 L HA 0.282 4.621 4.340 -0.001 0.000 0.276 291 L C -0.299 176.587 176.870 0.026 0.000 1.121 291 L CA 0.179 55.038 54.840 0.030 0.000 0.845 291 L CB -0.572 41.508 42.059 0.035 0.000 1.143 291 L HN 0.217 nan 8.230 nan 0.000 0.452 292 I N 4.504 125.088 120.570 0.023 0.000 2.447 292 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 292 I C 0.303 176.451 176.117 0.051 0.000 1.023 292 I CA -0.630 60.679 61.300 0.015 0.000 1.083 292 I CB 1.999 39.980 38.000 -0.032 0.000 1.245 292 I HN 0.696 nan 8.210 nan 0.000 0.434 293 T N 2.010 116.602 114.554 0.064 0.000 2.816 293 T HA 0.247 4.597 4.350 -0.001 0.000 0.282 293 T C 1.252 176.021 174.700 0.115 0.000 0.993 293 T CA -0.671 61.488 62.100 0.099 0.000 0.994 293 T CB 1.650 70.561 68.868 0.073 0.000 1.025 293 T HN 0.240 nan 8.240 nan 0.000 0.529 294 V N 1.326 121.333 119.914 0.154 0.000 2.343 294 V HA -0.145 3.975 4.120 -0.001 0.000 0.247 294 V C 2.861 179.017 176.094 0.103 0.000 1.051 294 V CA 2.107 64.504 62.300 0.163 0.000 1.036 294 V CB -0.980 30.941 31.823 0.164 0.000 0.654 294 V HN 0.940 nan 8.190 nan 0.000 0.451 295 E N -0.261 119.985 120.200 0.078 0.000 2.077 295 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 295 E C 2.252 178.887 176.600 0.059 0.000 0.989 295 E CA 1.522 57.957 56.400 0.059 0.000 0.800 295 E CB -0.137 29.589 29.700 0.043 0.000 0.746 295 E HN 0.691 nan 8.360 nan 0.000 0.452 296 E N 0.505 120.741 120.200 0.059 0.000 2.077 296 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 296 E C 2.088 178.738 176.600 0.082 0.000 0.989 296 E CA 0.892 57.325 56.400 0.055 0.000 0.800 296 E CB -0.108 29.618 29.700 0.043 0.000 0.746 296 E HN 0.215 nan 8.360 nan 0.000 0.452 297 A N 1.572 124.449 122.820 0.095 0.000 1.933 297 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 297 A C 2.060 179.769 177.584 0.209 0.000 1.175 297 A CA 1.862 53.999 52.037 0.167 0.000 0.628 297 A CB -0.335 18.687 19.000 0.036 0.000 0.814 297 A HN 0.044 nan 8.150 nan 0.000 0.444 298 K N 0.303 120.780 120.400 0.127 0.000 2.057 298 K HA 0.038 4.358 4.320 -0.001 0.000 0.206 298 K C 1.924 178.564 176.600 0.067 0.000 1.050 298 K CA 1.711 58.057 56.287 0.098 0.000 0.935 298 K CB -0.552 31.991 32.500 0.073 0.000 0.715 298 K HN 0.282 nan 8.250 nan 0.000 0.439 299 A N 0.455 123.309 122.820 0.056 0.000 1.969 299 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 299 A C 2.142 179.733 177.584 0.013 0.000 1.169 299 A CA 1.620 53.674 52.037 0.029 0.000 0.635 299 A CB -0.496 18.518 19.000 0.024 0.000 0.810 299 A HN 0.424 nan 8.150 nan 0.000 0.445 300 M N -1.729 117.892 119.600 0.034 0.000 2.374 300 M HA 0.044 4.524 4.480 -0.001 0.000 0.264 300 M C 1.502 177.723 176.300 -0.131 0.000 1.067 300 M CA 1.173 56.459 55.300 -0.024 0.000 1.103 300 M CB 0.044 32.684 32.600 0.066 0.000 1.402 300 M HN 0.673 nan 8.290 nan 0.000 0.444 301 G N -0.334 108.423 108.800 -0.072 0.000 2.179 301 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.220 301 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.220 301 G C -0.027 174.791 174.900 -0.137 0.000 0.990 301 G CA -0.698 44.333 45.100 -0.116 0.000 0.646 301 G HN 0.296 nan 8.290 nan 0.000 0.517 302 F N 0.507 120.439 119.950 -0.031 0.000 2.545 302 F HA 0.506 5.032 4.527 -0.001 0.000 0.348 302 F C 1.862 177.638 175.800 -0.040 0.000 1.163 302 F CA 0.015 57.992 58.000 -0.039 0.000 1.331 302 F CB 0.653 39.631 39.000 -0.038 0.000 1.138 302 F HN -0.125 nan 8.300 nan 0.000 0.602 303 R N 1.517 122.099 120.500 0.136 0.000 2.279 303 R HA 0.378 4.718 4.340 -0.001 0.000 0.195 303 R C -0.199 176.128 176.300 0.044 0.000 0.905 303 R CA 0.401 56.530 56.100 0.049 0.000 1.044 303 R CB 0.138 30.426 30.300 -0.020 0.000 1.056 303 R HN 0.501 nan 8.270 nan 0.000 0.535 304 I N 0.389 120.988 120.570 0.047 0.000 2.769 304 I HA 0.415 4.584 4.170 -0.001 0.000 0.298 304 I C -0.792 175.295 176.117 -0.050 0.000 1.128 304 I CA -0.798 60.503 61.300 0.001 0.000 1.031 304 I CB 2.660 40.636 38.000 -0.040 0.000 1.235 304 I HN -0.189 nan 8.210 nan 0.000 0.423 305 M N 7.263 126.824 119.600 -0.065 0.000 2.213 305 M HA 0.577 5.056 4.480 -0.001 0.000 0.286 305 M C -1.594 174.577 176.300 -0.215 0.000 1.008 305 M CA -0.554 54.616 55.300 -0.216 0.000 0.937 305 M CB 1.979 34.479 32.600 -0.166 0.000 1.600 305 M HN 0.590 nan 8.290 nan 0.000 0.450 306 I N 0.386 120.705 120.570 -0.418 0.000 2.525 306 I HA 0.585 4.754 4.170 -0.001 0.000 0.301 306 I C -1.732 174.099 176.117 -0.476 0.000 0.992 306 I CA -0.611 60.485 61.300 -0.341 0.000 1.162 306 I CB 1.705 39.299 38.000 -0.677 0.000 1.332 306 I HN 0.672 nan 8.210 nan 0.000 0.458 307 F N 3.193 123.143 119.950 -0.001 0.000 2.363 307 F HA 0.363 4.890 4.527 0.000 0.000 0.366 307 F C 0.446 176.325 175.800 0.132 0.000 1.083 307 F CA -0.487 57.544 58.000 0.052 0.000 1.176 307 F CB 1.334 40.351 39.000 0.029 0.000 1.432 307 F HN 0.451 nan 8.300 nan 0.000 0.482 308 S N 2.707 118.537 115.700 0.216 0.000 2.549 308 S HA 0.207 4.676 4.470 -0.001 0.000 0.283 308 S C 0.340 175.085 174.600 0.241 0.000 1.320 308 S CA -0.102 58.194 58.200 0.159 0.000 1.058 308 S CB -0.060 63.221 63.200 0.136 0.000 0.882 308 S HN 0.662 nan 8.310 nan 0.000 0.498 309 F N -1.177 118.845 119.950 0.121 0.000 2.914 309 F HA -0.335 4.191 4.527 -0.002 0.000 0.304 309 F C 1.743 177.599 175.800 0.093 0.000 0.712 309 F CA 0.437 58.480 58.000 0.072 0.000 1.211 309 F CB -2.032 36.989 39.000 0.035 0.000 1.515 309 F HN 0.659 nan 8.300 nan 0.000 0.350 310 A N -0.032 122.928 122.820 0.233 0.000 1.972 310 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 310 A C 2.138 179.801 177.584 0.132 0.000 1.169 310 A CA 2.497 54.638 52.037 0.172 0.000 0.635 310 A CB -0.623 18.452 19.000 0.124 0.000 0.810 310 A HN 0.645 nan 8.150 nan 0.000 0.446 311 T N -4.253 110.398 114.554 0.162 0.000 2.999 311 T HA 0.160 4.510 4.350 -0.001 0.000 0.247 311 T C 1.654 176.525 174.700 0.284 0.000 1.012 311 T CA 0.652 62.876 62.100 0.206 0.000 1.048 311 T CB -0.325 68.657 68.868 0.191 0.000 1.020 311 T HN 0.092 nan 8.240 nan 0.000 0.478 312 L N 2.052 123.386 121.223 0.186 0.000 2.056 312 L HA 0.311 4.650 4.340 -0.001 0.000 0.207 312 L C 2.842 179.769 176.870 0.096 0.000 1.078 312 L CA 1.855 56.656 54.840 -0.065 0.000 0.749 312 L CB -0.954 40.960 42.059 -0.243 0.000 0.901 312 L HN 0.381 nan 8.230 nan 0.000 0.433 313 A N 0.511 123.438 122.820 0.179 0.000 1.858 313 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 313 A C -0.029 177.656 177.584 0.168 0.000 1.190 313 A CA 1.883 54.023 52.037 0.171 0.000 0.617 313 A CB -2.158 16.929 19.000 0.145 0.000 0.827 313 A HN 0.477 nan 8.150 nan 0.000 0.443 314 P HA -0.059 nan 4.420 nan 0.000 0.219 314 P C 1.550 178.912 177.300 0.104 0.000 1.150 314 P CA 1.713 64.876 63.100 0.104 0.000 0.814 314 P CB -0.138 31.613 31.700 0.085 0.000 0.787 315 A N -0.191 122.713 122.820 0.141 0.000 1.877 315 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 315 A C 2.388 180.042 177.584 0.117 0.000 1.186 315 A CA 1.585 53.706 52.037 0.140 0.000 0.620 315 A CB -1.959 17.174 19.000 0.221 0.000 0.822 315 A HN 0.149 nan 8.150 nan 0.000 0.443 316 Y N 0.791 121.111 120.300 0.032 0.000 2.128 316 Y HA -0.136 4.415 4.550 0.000 0.000 0.284 316 Y C 2.634 178.544 175.900 0.017 0.000 1.154 316 Y CA 1.396 59.505 58.100 0.016 0.000 1.149 316 Y CB -0.744 37.717 38.460 0.001 0.000 0.976 316 Y HN 0.300 nan 8.280 nan 0.000 0.505 317 A N 0.620 123.376 122.820 -0.107 0.000 1.908 317 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 317 A C 2.443 179.910 177.584 -0.194 0.000 1.181 317 A CA 2.232 54.143 52.037 -0.210 0.000 0.627 317 A CB -1.536 17.452 19.000 -0.021 0.000 0.818 317 A HN 0.659 nan 8.150 nan 0.000 0.445 318 A N -0.214 122.547 122.820 -0.098 0.000 1.872 318 A HA -0.004 4.316 4.320 -0.001 0.000 0.214 318 A C 2.117 179.650 177.584 -0.086 0.000 1.187 318 A CA 1.363 53.360 52.037 -0.066 0.000 0.614 318 A CB -0.576 18.414 19.000 -0.018 0.000 0.826 318 A HN 0.473 nan 8.150 nan 0.000 0.442 319 I N -0.907 119.609 120.570 -0.091 0.000 2.208 319 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 319 I C 2.751 178.788 176.117 -0.134 0.000 1.097 319 I CA 1.708 62.962 61.300 -0.077 0.000 1.363 319 I CB -0.306 37.676 38.000 -0.029 0.000 1.051 319 I HN 0.363 nan 8.210 nan 0.000 0.413 320 R N 0.933 121.263 120.500 -0.283 0.000 2.073 320 R HA -0.241 4.099 4.340 -0.001 0.000 0.234 320 R C 2.280 178.487 176.300 -0.155 0.000 1.134 320 R CA 2.028 57.957 56.100 -0.285 0.000 0.952 320 R CB -0.206 29.762 30.300 -0.553 0.000 0.850 320 R HN 0.359 nan 8.270 nan 0.000 0.433 321 E N -0.780 119.334 120.200 -0.143 0.000 2.110 321 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 321 E C 1.471 178.046 176.600 -0.042 0.000 0.988 321 E CA 1.845 58.201 56.400 -0.074 0.000 0.804 321 E CB 0.072 29.734 29.700 -0.062 0.000 0.745 321 E HN 0.304 nan 8.360 nan 0.000 0.458 322 T N 1.058 115.585 114.554 -0.045 0.000 2.737 322 T HA -0.086 4.264 4.350 -0.001 0.000 0.265 322 T C 1.809 176.503 174.700 -0.011 0.000 1.038 322 T CA 1.037 63.124 62.100 -0.022 0.000 1.144 322 T CB -0.132 68.723 68.868 -0.022 0.000 0.866 322 T HN 0.160 nan 8.240 nan 0.000 0.434 323 L N 0.745 121.955 121.223 -0.023 0.000 2.141 323 L HA -0.048 4.292 4.340 -0.001 0.000 0.209 323 L C 2.601 179.468 176.870 -0.005 0.000 1.094 323 L CA 0.659 55.492 54.840 -0.011 0.000 0.763 323 L CB -0.592 41.458 42.059 -0.015 0.000 0.908 323 L HN 0.151 nan 8.230 nan 0.000 0.437 324 V N -0.078 119.830 119.914 -0.010 0.000 2.358 324 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 324 V C 2.693 178.807 176.094 0.033 0.000 1.047 324 V CA 1.761 64.061 62.300 0.001 0.000 1.035 324 V CB -0.579 31.243 31.823 -0.002 0.000 0.658 324 V HN 0.455 nan 8.190 nan 0.000 0.452 325 R N -0.319 120.218 120.500 0.061 0.000 2.081 325 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 325 R C 2.292 178.655 176.300 0.105 0.000 1.131 325 R CA 1.865 58.048 56.100 0.139 0.000 0.960 325 R CB -0.354 29.996 30.300 0.082 0.000 0.856 325 R HN 0.441 nan 8.270 nan 0.000 0.436 326 L N 1.274 122.525 121.223 0.048 0.000 2.046 326 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 326 L C 2.486 179.364 176.870 0.013 0.000 1.077 326 L CA 1.799 56.659 54.840 0.033 0.000 0.747 326 L CB -0.567 41.502 42.059 0.017 0.000 0.896 326 L HN 0.118 nan 8.230 nan 0.000 0.432 327 R N -0.808 119.690 120.500 -0.002 0.000 2.081 327 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 327 R C 1.365 177.626 176.300 -0.066 0.000 1.131 327 R CA 1.904 57.989 56.100 -0.025 0.000 0.960 327 R CB -0.147 30.139 30.300 -0.024 0.000 0.856 327 R HN 0.425 nan 8.270 nan 0.000 0.436 328 D N -1.514 118.818 120.400 -0.114 0.000 2.366 328 D HA 0.006 4.645 4.640 -0.001 0.000 0.205 328 D C 0.979 176.972 176.300 -0.511 0.000 1.022 328 D CA 0.784 54.605 54.000 -0.298 0.000 0.868 328 D CB 0.315 40.896 40.800 -0.366 0.000 0.953 328 D HN 0.393 nan 8.370 nan 0.000 0.514 329 H N -1.377 117.690 119.070 -0.006 0.000 3.241 329 H HA 0.284 4.839 4.556 -0.001 0.000 0.260 329 H C 1.298 176.623 175.328 -0.005 0.000 1.084 329 H CA 0.738 56.783 56.048 -0.005 0.000 1.203 329 H CB 1.504 31.262 29.762 -0.007 0.000 1.524 329 H HN 0.126 nan 8.280 nan 0.000 0.521 330 G N 1.734 110.576 108.800 0.070 0.000 2.148 330 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 330 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 330 G C 0.328 175.255 174.900 0.044 0.000 0.981 330 G CA 0.606 45.732 45.100 0.044 0.000 0.670 330 G HN 0.495 nan 8.290 nan 0.000 0.528 331 V N -3.644 116.305 119.914 0.057 0.000 2.971 331 V HA 0.797 4.916 4.120 -0.001 0.000 0.309 331 V C 0.960 177.072 176.094 0.030 0.000 1.130 331 V CA -0.284 62.038 62.300 0.035 0.000 0.964 331 V CB 1.613 33.452 31.823 0.026 0.000 1.029 331 V HN 0.312 nan 8.190 nan 0.000 0.427 332 V N 2.222 122.145 119.914 0.015 0.000 2.346 332 V HA 0.245 4.365 4.120 -0.001 0.000 0.244 332 V C 2.213 178.307 176.094 0.000 0.000 1.037 332 V CA 2.170 64.474 62.300 0.007 0.000 1.029 332 V CB -0.780 31.044 31.823 0.002 0.000 0.663 332 V HN 2.027 nan 8.190 nan 0.000 0.454 333 G N 1.208 110.005 108.800 -0.005 0.000 2.221 333 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.265 333 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.265 333 G C 0.175 175.064 174.900 -0.018 0.000 1.041 333 G CA 0.449 45.540 45.100 -0.014 0.000 0.807 333 G HN 0.504 nan 8.290 nan 0.000 0.502 334 T N 1.668 116.211 114.554 -0.017 0.000 2.869 334 T HA 0.470 4.820 4.350 -0.001 0.000 0.295 334 T C -1.604 173.083 174.700 -0.021 0.000 0.987 334 T CA -0.646 61.442 62.100 -0.019 0.000 1.109 334 T CB 1.327 70.183 68.868 -0.021 0.000 0.932 334 T HN 0.150 nan 8.240 nan 0.000 0.518 335 P HA 0.012 nan 4.420 nan 0.000 0.261 335 P C 0.285 177.572 177.300 -0.023 0.000 1.165 335 P CA 0.075 63.163 63.100 -0.020 0.000 0.759 335 P CB 0.392 32.081 31.700 -0.018 0.000 0.772 336 D N 2.178 122.565 120.400 -0.022 0.000 2.309 336 D HA -0.075 4.565 4.640 -0.001 0.000 0.212 336 D C 2.018 178.302 176.300 -0.027 0.000 0.968 336 D CA 1.374 55.360 54.000 -0.023 0.000 0.882 336 D CB -0.402 40.387 40.800 -0.019 0.000 0.918 336 D HN 0.540 nan 8.370 nan 0.000 0.503 337 G N -0.049 108.736 108.800 -0.025 0.000 2.744 337 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.211 337 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.211 337 G C 0.691 175.569 174.900 -0.037 0.000 1.143 337 G CA -0.142 44.942 45.100 -0.027 0.000 0.788 337 G HN 0.163 nan 8.290 nan 0.000 0.534 338 I N 3.522 124.068 120.570 -0.041 0.000 2.191 338 I HA 0.152 4.322 4.170 -0.001 0.000 0.289 338 I C 0.943 177.014 176.117 -0.077 0.000 1.141 338 I CA -0.420 60.847 61.300 -0.054 0.000 1.430 338 I CB -1.162 36.811 38.000 -0.045 0.000 1.497 338 I HN -0.022 nan 8.210 nan 0.000 0.636 339 T N 1.783 116.282 114.554 -0.091 0.000 2.874 339 T HA 0.383 4.733 4.350 -0.001 0.000 0.281 339 T C -1.637 172.933 174.700 -0.218 0.000 0.994 339 T CA -1.566 60.463 62.100 -0.118 0.000 1.015 339 T CB 1.633 70.449 68.868 -0.088 0.000 1.028 339 T HN 0.087 nan 8.240 nan 0.000 0.523 340 P HA -0.089 nan 4.420 nan 0.000 0.215 340 P C 1.780 178.586 177.300 -0.823 0.000 1.153 340 P CA 0.395 63.139 63.100 -0.593 0.000 0.853 340 P CB -0.143 31.328 31.700 -0.382 0.000 0.788 341 V N 0.026 119.742 119.914 -0.330 0.000 2.407 341 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 341 V C 2.535 178.568 176.094 -0.103 0.000 1.055 341 V CA 1.902 64.138 62.300 -0.106 0.000 1.049 341 V CB -0.736 31.108 31.823 0.035 0.000 0.662 341 V HN -0.030 nan 8.190 nan 0.000 0.455 342 R N -0.613 119.810 120.500 -0.127 0.000 2.081 342 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 342 R C 2.252 178.498 176.300 -0.090 0.000 1.131 342 R CA 2.039 58.093 56.100 -0.076 0.000 0.960 342 R CB -0.357 29.902 30.300 -0.068 0.000 0.856 342 R HN 0.557 nan 8.270 nan 0.000 0.436 343 L N -0.068 121.037 121.223 -0.196 0.000 2.083 343 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 343 L C 2.177 179.026 176.870 -0.034 0.000 1.083 343 L CA 1.048 55.790 54.840 -0.162 0.000 0.752 343 L CB -0.430 41.469 42.059 -0.267 0.000 0.899 343 L HN 0.165 nan 8.230 nan 0.000 0.433 344 F N 0.411 120.361 119.950 0.000 0.000 2.186 344 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 344 F C 2.519 178.320 175.800 0.001 0.000 1.090 344 F CA 0.879 58.879 58.000 0.000 0.000 1.307 344 F CB -0.905 38.096 39.000 0.001 0.000 1.019 344 F HN 0.120 nan 8.300 nan 0.000 0.489 345 E N 0.010 120.309 120.200 0.166 0.000 2.077 345 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 345 E C 2.379 179.020 176.600 0.068 0.000 0.989 345 E CA 1.369 57.826 56.400 0.096 0.000 0.800 345 E CB -0.357 29.378 29.700 0.057 0.000 0.746 345 E HN 0.151 nan 8.360 nan 0.000 0.452 346 V N 0.628 120.574 119.914 0.052 0.000 2.407 346 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 346 V C 1.763 177.886 176.094 0.048 0.000 1.055 346 V CA 1.164 63.486 62.300 0.037 0.000 1.049 346 V CB -0.181 31.652 31.823 0.017 0.000 0.662 346 V HN 0.424 nan 8.190 nan 0.000 0.455 347 C N 1.216 120.562 119.300 0.077 0.000 2.396 347 C HA 0.545 5.004 4.460 -0.001 0.000 0.334 347 C C 1.698 176.728 174.990 0.067 0.000 1.313 347 C CA 0.093 59.156 59.018 0.075 0.000 1.719 347 C CB -1.496 26.307 27.740 0.105 0.000 1.893 347 C HN 0.845 nan 8.230 nan 0.000 0.589 348 G N 0.913 109.749 108.800 0.059 0.000 2.132 348 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.228 348 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.228 348 G C 0.590 175.514 174.900 0.040 0.000 1.000 348 G CA 0.368 45.495 45.100 0.045 0.000 0.693 348 G HN 0.473 nan 8.290 nan 0.000 0.515 349 L N 0.228 121.487 121.223 0.061 0.000 2.046 349 L HA 0.062 4.402 4.340 -0.001 0.000 0.208 349 L C 2.713 179.602 176.870 0.031 0.000 1.077 349 L CA 3.258 58.127 54.840 0.048 0.000 0.747 349 L CB -0.409 41.709 42.059 0.100 0.000 0.896 349 L HN 0.391 nan 8.230 nan 0.000 0.432 350 Q N -0.317 119.504 119.800 0.036 0.000 2.084 350 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 350 Q C 1.842 177.853 176.000 0.018 0.000 0.978 350 Q CA 2.130 57.948 55.803 0.024 0.000 0.844 350 Q CB -0.326 28.426 28.738 0.022 0.000 0.898 350 Q HN 0.558 nan 8.270 nan 0.000 0.426 351 D N -0.517 119.896 120.400 0.022 0.000 2.144 351 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 351 D C 1.572 177.881 176.300 0.015 0.000 0.984 351 D CA 1.472 55.485 54.000 0.022 0.000 0.834 351 D CB -0.350 40.469 40.800 0.031 0.000 0.955 351 D HN 0.406 nan 8.370 nan 0.000 0.465 352 A N 0.354 123.179 122.820 0.009 0.000 1.930 352 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 352 A C 2.233 179.814 177.584 -0.004 0.000 1.175 352 A CA 1.095 53.130 52.037 -0.003 0.000 0.627 352 A CB -0.475 18.513 19.000 -0.019 0.000 0.815 352 A HN 0.152 nan 8.150 nan 0.000 0.443 353 M N -0.817 118.782 119.600 -0.001 0.000 2.229 353 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 353 M C 1.933 178.234 176.300 0.002 0.000 1.063 353 M CA 1.484 56.783 55.300 -0.000 0.000 1.114 353 M CB -0.365 32.238 32.600 0.005 0.000 1.387 353 M HN 0.481 nan 8.290 nan 0.000 0.420 354 E N -0.321 119.881 120.200 0.004 0.000 2.106 354 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 354 E C 2.069 178.671 176.600 0.005 0.000 0.984 354 E CA 1.060 57.463 56.400 0.004 0.000 0.806 354 E CB -0.007 29.696 29.700 0.005 0.000 0.750 354 E HN 0.275 nan 8.360 nan 0.000 0.458 355 V N 1.441 121.359 119.914 0.006 0.000 2.307 355 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 355 V C 1.985 178.080 176.094 0.002 0.000 1.045 355 V CA 2.100 64.404 62.300 0.007 0.000 1.024 355 V CB -0.371 31.458 31.823 0.009 0.000 0.651 355 V HN 0.231 nan 8.190 nan 0.000 0.449 356 D N 0.168 120.567 120.400 -0.002 0.000 2.097 356 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 356 D C 1.970 178.268 176.300 -0.003 0.000 0.989 356 D CA 1.921 55.918 54.000 -0.005 0.000 0.827 356 D CB -0.239 40.555 40.800 -0.009 0.000 0.966 356 D HN 0.558 nan 8.370 nan 0.000 0.456 357 N N -0.829 117.870 118.700 -0.002 0.000 2.142 357 N HA -0.066 4.674 4.740 -0.001 0.000 0.186 357 N C 1.930 177.440 175.510 -0.001 0.000 1.023 357 N CA 0.976 54.025 53.050 -0.001 0.000 0.852 357 N CB -0.214 38.273 38.487 -0.001 0.000 0.998 357 N HN 0.194 nan 8.380 nan 0.000 0.424 358 G N 0.601 109.402 108.800 0.000 0.000 2.432 358 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 358 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 358 G C 1.460 176.361 174.900 0.001 0.000 1.135 358 G CA 0.778 45.879 45.100 0.001 0.000 0.767 358 G HN 0.375 nan 8.290 nan 0.000 0.550 359 A N -0.103 122.718 122.820 0.002 0.000 2.119 359 A HA 0.400 4.719 4.320 -0.001 0.000 0.217 359 A C 2.179 179.763 177.584 0.000 0.000 1.153 359 A CA 1.484 53.522 52.037 0.001 0.000 0.692 359 A CB -0.571 18.430 19.000 0.001 0.000 0.799 359 A HN 1.617 nan 8.150 nan 0.000 0.458 360 G N -2.637 106.163 108.800 -0.000 0.000 2.160 360 G HA2 0.216 4.176 3.960 -0.001 0.000 0.251 360 G HA3 0.216 4.176 3.960 -0.001 0.000 0.251 360 G C 0.715 175.614 174.900 -0.001 0.000 1.008 360 G CA 0.627 45.727 45.100 -0.001 0.000 0.724 360 G HN 1.985 nan 8.290 nan 0.000 0.514 361 G N 0.000 108.799 108.800 -0.002 0.000 5.446 361 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 361 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 361 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 361 G HN 0.000 nan 8.290 nan 0.000 0.925