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 1hbr_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWTAEEKQL ITGLWGKVNV AECGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFSK DFTPECQAAW QKLVRVVAHA LARKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.866 176.094 -0.381 0.000 1.182 1 V CA 0.000 62.002 62.300 -0.496 0.000 1.235 1 V CB 0.000 31.675 31.823 -0.247 0.000 1.184 2 H N 0.792 119.559 119.070 -0.506 0.000 2.673 2 H HA 0.327 4.884 4.556 0.001 0.000 0.293 2 H C -1.325 173.777 175.328 -0.376 0.000 1.065 2 H CA -0.481 55.382 56.048 -0.309 0.000 1.236 2 H CB 0.672 30.313 29.762 -0.203 0.000 1.389 2 H HN 0.553 nan 8.280 nan 0.000 0.481 3 W N 4.701 125.712 121.300 -0.481 0.000 2.338 3 W HA 0.163 4.823 4.660 0.001 0.000 0.307 3 W C 0.636 176.880 176.519 -0.458 0.000 1.167 3 W CA -0.691 56.426 57.345 -0.379 0.000 1.208 3 W CB 1.329 30.640 29.460 -0.249 0.000 1.228 3 W HN 0.511 nan 8.180 nan 0.000 0.499 4 T N -0.013 114.502 114.554 -0.066 0.000 2.899 4 T HA 0.476 4.827 4.350 0.002 0.000 0.284 4 T C 1.151 175.856 174.700 0.008 0.000 1.004 4 T CA -0.184 61.883 62.100 -0.056 0.000 1.043 4 T CB 1.711 70.581 68.868 0.002 0.000 1.013 4 T HN 0.525 nan 8.240 nan 0.000 0.518 5 A N 1.451 124.270 122.820 -0.002 0.000 1.908 5 A HA -0.088 4.233 4.320 0.002 0.000 0.218 5 A C 2.133 179.715 177.584 -0.002 0.000 1.181 5 A CA 1.954 53.989 52.037 -0.004 0.000 0.627 5 A CB -1.094 17.907 19.000 0.001 0.000 0.818 5 A HN 0.948 nan 8.150 nan 0.000 0.445 6 E N 0.147 120.353 120.200 0.009 0.000 2.051 6 E HA -0.171 4.180 4.350 0.002 0.000 0.192 6 E C 1.957 178.562 176.600 0.009 0.000 0.991 6 E CA 1.616 58.022 56.400 0.010 0.000 0.799 6 E CB -0.283 29.426 29.700 0.016 0.000 0.748 6 E HN 0.772 nan 8.360 nan 0.000 0.449 7 E N 0.783 121.002 120.200 0.030 0.000 2.017 7 E HA -0.183 4.168 4.350 0.002 0.000 0.193 7 E C 1.998 178.563 176.600 -0.058 0.000 0.997 7 E CA 1.185 57.612 56.400 0.045 0.000 0.804 7 E CB -0.089 29.736 29.700 0.208 0.000 0.757 7 E HN 0.143 nan 8.360 nan 0.000 0.448 8 K N 0.593 120.943 120.400 -0.083 0.000 2.113 8 K HA -0.215 4.106 4.320 0.002 0.000 0.208 8 K C 2.328 178.847 176.600 -0.134 0.000 1.047 8 K CA 1.057 57.223 56.287 -0.202 0.000 0.928 8 K CB -0.112 32.288 32.500 -0.166 0.000 0.716 8 K HN 0.112 nan 8.250 nan 0.000 0.446 9 Q N 0.733 120.495 119.800 -0.063 0.000 1.993 9 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 9 Q C 2.237 178.234 176.000 -0.004 0.000 0.984 9 Q CA 1.381 57.169 55.803 -0.026 0.000 0.837 9 Q CB -0.253 28.481 28.738 -0.007 0.000 0.902 9 Q HN 0.176 nan 8.270 nan 0.000 0.423 10 L N 0.637 121.860 121.223 -0.000 0.000 2.079 10 L HA -0.194 4.147 4.340 0.002 0.000 0.210 10 L C 2.277 179.214 176.870 0.112 0.000 1.081 10 L CA 1.399 56.269 54.840 0.051 0.000 0.752 10 L CB -0.696 41.388 42.059 0.042 0.000 0.896 10 L HN 0.227 nan 8.230 nan 0.000 0.433 11 I N -1.768 118.768 120.570 -0.056 0.000 2.162 11 I HA -0.266 3.905 4.170 0.002 0.000 0.238 11 I C 2.259 178.428 176.117 0.086 0.000 1.076 11 I CA 1.464 62.651 61.300 -0.188 0.000 1.353 11 I CB -0.654 36.976 38.000 -0.615 0.000 1.063 11 I HN 0.201 nan 8.210 nan 0.000 0.408 12 T N 0.675 115.230 114.554 0.001 0.000 2.652 12 T HA -0.145 4.206 4.350 0.002 0.000 0.267 12 T C 1.919 176.733 174.700 0.190 0.000 1.039 12 T CA 1.587 63.746 62.100 0.098 0.000 1.153 12 T CB -0.919 67.958 68.868 0.014 0.000 0.863 12 T HN 0.579 nan 8.240 nan 0.000 0.428 13 G N 1.400 110.275 108.800 0.124 0.000 2.514 13 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 13 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 13 G C 1.519 176.491 174.900 0.120 0.000 1.198 13 G CA 0.658 45.822 45.100 0.106 0.000 0.780 13 G HN 0.430 nan 8.290 nan 0.000 0.565 14 L N -0.727 120.581 121.223 0.142 0.000 2.046 14 L HA -0.060 4.281 4.340 0.002 0.000 0.208 14 L C 2.638 179.575 176.870 0.111 0.000 1.077 14 L CA 1.273 56.109 54.840 -0.006 0.000 0.747 14 L CB -0.315 41.741 42.059 -0.005 0.000 0.896 14 L HN 0.570 nan 8.230 nan 0.000 0.432 15 W N 0.836 122.254 121.300 0.197 0.000 2.321 15 W HA -0.224 4.436 4.660 0.001 0.000 0.306 15 W C 1.896 178.498 176.519 0.138 0.000 1.217 15 W CA 1.488 58.965 57.345 0.221 0.000 1.257 15 W CB -0.354 29.259 29.460 0.255 0.000 1.145 15 W HN 0.264 nan 8.180 nan 0.000 0.509 16 G N 0.633 109.483 108.800 0.082 0.000 2.479 16 G HA2 -0.288 3.673 3.960 0.002 0.000 0.220 16 G HA3 -0.288 3.673 3.960 0.002 0.000 0.220 16 G C 1.417 176.281 174.900 -0.060 0.000 1.115 16 G CA 0.872 45.958 45.100 -0.024 0.000 0.757 16 G HN 0.324 nan 8.290 nan 0.000 0.560 17 K N -0.239 120.169 120.400 0.013 0.000 2.358 17 K HA 0.257 4.578 4.320 0.002 0.000 0.197 17 K C -0.038 176.632 176.600 0.116 0.000 1.025 17 K CA -0.328 56.025 56.287 0.109 0.000 1.104 17 K CB 1.312 33.999 32.500 0.312 0.000 0.855 17 K HN 0.107 nan 8.250 nan 0.000 0.531 18 V N 2.802 122.679 119.914 -0.061 0.000 2.555 18 V HA 0.000 4.121 4.120 0.002 0.000 0.286 18 V C 0.415 176.349 176.094 -0.266 0.000 1.044 18 V CA -0.593 61.606 62.300 -0.168 0.000 1.026 18 V CB 0.915 32.459 31.823 -0.467 0.000 0.981 18 V HN 0.265 nan 8.190 nan 0.000 0.480 19 N N 4.593 123.184 118.700 -0.182 0.000 2.719 19 N HA 0.094 4.835 4.740 0.002 0.000 0.243 19 N C 0.986 176.408 175.510 -0.146 0.000 1.104 19 N CA -0.001 52.962 53.050 -0.146 0.000 0.981 19 N CB 1.257 39.687 38.487 -0.095 0.000 1.290 19 N HN 0.452 nan 8.380 nan 0.000 0.513 20 V N 3.257 123.066 119.914 -0.175 0.000 2.250 20 V HA -0.364 3.756 4.120 0.002 0.000 0.253 20 V C 2.395 178.468 176.094 -0.035 0.000 1.065 20 V CA 2.572 64.815 62.300 -0.095 0.000 1.039 20 V CB -0.949 30.854 31.823 -0.033 0.000 0.647 20 V HN 0.716 nan 8.190 nan 0.000 0.446 21 A N -0.924 121.876 122.820 -0.034 0.000 1.898 21 A HA -0.223 4.098 4.320 0.002 0.000 0.216 21 A C 2.175 179.744 177.584 -0.026 0.000 1.181 21 A CA 2.013 54.038 52.037 -0.019 0.000 0.620 21 A CB -0.470 18.519 19.000 -0.019 0.000 0.819 21 A HN 0.540 nan 8.150 nan 0.000 0.442 22 E N -0.698 119.481 120.200 -0.034 0.000 2.076 22 E HA -0.075 4.276 4.350 0.002 0.000 0.190 22 E C 1.988 178.570 176.600 -0.029 0.000 0.979 22 E CA 1.228 57.618 56.400 -0.015 0.000 0.807 22 E CB -0.531 29.171 29.700 0.004 0.000 0.761 22 E HN 0.586 nan 8.360 nan 0.000 0.454 23 C N -0.384 118.856 119.300 -0.099 0.000 2.446 23 C HA 0.048 4.509 4.460 0.002 0.000 0.277 23 C C 2.589 177.495 174.990 -0.140 0.000 1.275 23 C CA 0.838 59.718 59.018 -0.231 0.000 1.727 23 C CB -1.211 26.334 27.740 -0.324 0.000 2.010 23 C HN 0.613 nan 8.230 nan 0.000 0.486 24 G N 0.584 109.344 108.800 -0.067 0.000 2.418 24 G HA2 -0.070 3.891 3.960 0.002 0.000 0.217 24 G HA3 -0.070 3.891 3.960 0.002 0.000 0.217 24 G C 1.870 176.754 174.900 -0.027 0.000 1.158 24 G CA 1.075 46.162 45.100 -0.022 0.000 0.771 24 G HN 0.608 nan 8.290 nan 0.000 0.545 25 A N 0.297 123.101 122.820 -0.026 0.000 1.930 25 A HA 0.037 4.358 4.320 0.002 0.000 0.217 25 A C 2.195 179.761 177.584 -0.030 0.000 1.175 25 A CA 1.750 53.775 52.037 -0.020 0.000 0.627 25 A CB -0.277 18.714 19.000 -0.015 0.000 0.815 25 A HN 0.361 nan 8.150 nan 0.000 0.443 26 E N -0.283 119.890 120.200 -0.045 0.000 2.107 26 E HA -0.081 4.269 4.350 0.002 0.000 0.191 26 E C 2.386 178.947 176.600 -0.065 0.000 0.982 26 E CA 0.907 57.277 56.400 -0.050 0.000 0.809 26 E CB -0.224 29.445 29.700 -0.051 0.000 0.756 26 E HN 0.566 nan 8.360 nan 0.000 0.459 27 A N 1.916 124.688 122.820 -0.079 0.000 1.845 27 A HA -0.169 4.152 4.320 0.002 0.000 0.215 27 A C 2.216 179.784 177.584 -0.026 0.000 1.195 27 A CA 0.961 52.961 52.037 -0.062 0.000 0.616 27 A CB -0.826 18.135 19.000 -0.064 0.000 0.832 27 A HN 0.238 nan 8.150 nan 0.000 0.443 28 L N -0.579 120.634 121.223 -0.018 0.000 2.042 28 L HA -0.208 4.133 4.340 0.002 0.000 0.210 28 L C 2.877 179.723 176.870 -0.040 0.000 1.076 28 L CA 2.168 56.997 54.840 -0.019 0.000 0.749 28 L CB -1.108 40.932 42.059 -0.032 0.000 0.893 28 L HN 0.468 nan 8.230 nan 0.000 0.432 29 A N -0.045 122.753 122.820 -0.038 0.000 1.877 29 A HA -0.244 4.077 4.320 0.002 0.000 0.216 29 A C 2.280 179.831 177.584 -0.055 0.000 1.186 29 A CA 1.622 53.635 52.037 -0.040 0.000 0.620 29 A CB -0.525 18.456 19.000 -0.031 0.000 0.822 29 A HN 0.419 nan 8.150 nan 0.000 0.443 30 R N -1.158 119.304 120.500 -0.063 0.000 2.096 30 R HA -0.120 4.221 4.340 0.002 0.000 0.235 30 R C 2.114 178.336 176.300 -0.130 0.000 1.127 30 R CA 1.346 57.388 56.100 -0.097 0.000 0.968 30 R CB -0.598 29.648 30.300 -0.091 0.000 0.861 30 R HN 0.501 nan 8.270 nan 0.000 0.440 31 L N 1.276 122.461 121.223 -0.064 0.000 1.989 31 L HA -0.181 4.160 4.340 0.002 0.000 0.211 31 L C 1.938 178.766 176.870 -0.071 0.000 1.071 31 L CA 1.781 56.611 54.840 -0.016 0.000 0.749 31 L CB -0.491 41.613 42.059 0.076 0.000 0.890 31 L HN 0.137 nan 8.230 nan 0.000 0.431 32 L N -0.765 120.431 121.223 -0.046 0.000 2.191 32 L HA -0.188 4.153 4.340 0.002 0.000 0.212 32 L C 2.513 179.335 176.870 -0.081 0.000 1.103 32 L CA 1.690 56.508 54.840 -0.036 0.000 0.769 32 L CB -0.605 41.450 42.059 -0.006 0.000 0.908 32 L HN 0.490 nan 8.230 nan 0.000 0.438 33 I N -1.601 118.902 120.570 -0.112 0.000 2.867 33 I HA -0.085 4.086 4.170 0.002 0.000 0.265 33 I C 2.015 178.014 176.117 -0.198 0.000 1.162 33 I CA 0.599 61.828 61.300 -0.119 0.000 1.471 33 I CB 0.389 38.338 38.000 -0.086 0.000 1.123 33 I HN -0.099 nan 8.210 nan 0.000 0.440 34 V N 0.657 120.366 119.914 -0.341 0.000 2.788 34 V HA -0.062 4.059 4.120 0.002 0.000 0.251 34 V C 0.105 175.753 176.094 -0.743 0.000 1.068 34 V CA 0.979 62.940 62.300 -0.566 0.000 1.090 34 V CB -0.618 30.742 31.823 -0.771 0.000 0.710 34 V HN 0.393 nan 8.190 nan 0.000 0.467 35 Y N -0.789 119.293 120.300 -0.362 0.000 2.748 35 Y HA 0.408 4.958 4.550 -0.000 0.000 0.359 35 Y C -1.906 173.522 175.900 -0.787 0.000 1.030 35 Y CA -3.495 54.084 58.100 -0.869 0.000 1.169 35 Y CB 0.371 38.179 38.460 -1.087 0.000 1.127 35 Y HN 0.151 nan 8.280 nan 0.000 0.644 36 P HA -0.228 nan 4.420 nan 0.000 0.217 36 P C 1.445 178.767 177.300 0.037 0.000 1.151 36 P CA 2.205 65.268 63.100 -0.061 0.000 0.849 36 P CB -0.053 31.682 31.700 0.058 0.000 0.787 37 W N 0.204 121.602 121.300 0.164 0.000 2.359 37 W HA -0.175 4.486 4.660 0.003 0.000 0.275 37 W C 1.529 178.184 176.519 0.228 0.000 1.217 37 W CA 1.744 59.181 57.345 0.154 0.000 1.196 37 W CB -2.662 26.877 29.460 0.131 0.000 1.129 37 W HN -0.027 nan 8.180 nan 0.000 0.566 38 T N -1.815 112.730 114.554 -0.015 0.000 3.035 38 T HA -0.140 4.211 4.350 0.002 0.000 0.268 38 T C 1.539 176.461 174.700 0.370 0.000 1.109 38 T CA 1.435 63.676 62.100 0.235 0.000 1.119 38 T CB -0.522 68.373 68.868 0.045 0.000 0.900 38 T HN 0.478 nan 8.240 nan 0.000 0.503 39 Q N 1.203 121.148 119.800 0.242 0.000 2.226 39 Q HA -0.105 4.236 4.340 0.002 0.000 0.204 39 Q C 2.516 178.626 176.000 0.183 0.000 0.975 39 Q CA 1.382 57.325 55.803 0.234 0.000 0.866 39 Q CB -0.307 28.516 28.738 0.141 0.000 0.915 39 Q HN 0.772 nan 8.270 nan 0.000 0.440 40 R N -0.251 120.328 120.500 0.131 0.000 2.241 40 R HA -0.124 4.217 4.340 0.002 0.000 0.224 40 R C 1.074 177.255 176.300 -0.197 0.000 1.101 40 R CA 1.339 57.412 56.100 -0.045 0.000 0.995 40 R CB -0.306 29.922 30.300 -0.121 0.000 0.870 40 R HN 0.159 nan 8.270 nan 0.000 0.463 41 F N -0.465 119.387 119.950 -0.164 0.000 2.743 41 F HA 0.204 4.732 4.527 0.001 0.000 0.297 41 F C 0.477 175.853 175.800 -0.706 0.000 1.131 41 F CA 0.237 57.981 58.000 -0.427 0.000 1.426 41 F CB 0.370 39.017 39.000 -0.588 0.000 1.116 41 F HN -0.087 nan 8.300 nan 0.000 0.583 42 F N -0.981 118.918 119.950 -0.085 0.000 2.855 42 F HA 0.438 4.966 4.527 0.001 0.000 0.317 42 F C 1.548 177.214 175.800 -0.223 0.000 1.169 42 F CA -0.615 57.127 58.000 -0.429 0.000 1.299 42 F CB -0.650 37.951 39.000 -0.666 0.000 0.962 42 F HN -0.083 nan 8.300 nan 0.000 0.506 43 A N 0.057 122.893 122.820 0.027 0.000 1.933 43 A HA -0.192 4.129 4.320 0.002 0.000 0.218 43 A C 2.313 179.983 177.584 0.142 0.000 1.175 43 A CA 2.033 54.115 52.037 0.075 0.000 0.628 43 A CB -0.840 18.176 19.000 0.027 0.000 0.814 43 A HN 0.376 nan 8.150 nan 0.000 0.444 44 S N -1.439 114.362 115.700 0.169 0.000 2.595 44 S HA 0.008 4.479 4.470 0.002 0.000 0.235 44 S C 1.079 175.946 174.600 0.444 0.000 0.974 44 S CA 0.615 58.965 58.200 0.250 0.000 0.942 44 S CB -0.606 62.728 63.200 0.223 0.000 0.766 44 S HN 0.327 nan 8.310 nan 0.000 0.536 45 F N 2.132 122.142 119.950 0.100 0.000 2.664 45 F HA 0.410 4.939 4.527 0.003 0.000 0.296 45 F C 2.012 177.843 175.800 0.051 0.000 1.125 45 F CA -0.397 57.649 58.000 0.076 0.000 1.444 45 F CB -0.490 38.562 39.000 0.088 0.000 1.114 45 F HN 0.475 nan 8.300 nan 0.000 0.576 46 G N 0.373 109.314 108.800 0.235 0.000 2.936 46 G HA2 -0.263 3.698 3.960 0.002 0.000 0.237 46 G HA3 -0.263 3.698 3.960 0.002 0.000 0.237 46 G C -0.014 174.955 174.900 0.114 0.000 1.403 46 G CA -0.221 44.959 45.100 0.133 0.000 1.011 46 G HN 0.287 nan 8.290 nan 0.000 0.568 47 N N 1.204 119.957 118.700 0.088 0.000 2.408 47 N HA 0.521 5.262 4.740 0.002 0.000 0.257 47 N C 0.150 175.708 175.510 0.079 0.000 1.064 47 N CA -0.175 52.917 53.050 0.070 0.000 0.952 47 N CB 0.050 38.564 38.487 0.046 0.000 1.093 47 N HN 0.442 nan 8.380 nan 0.000 0.490 48 L N 3.301 124.570 121.223 0.076 0.000 3.320 48 L HA 0.116 4.457 4.340 0.002 0.000 0.331 48 L C 1.258 178.160 176.870 0.053 0.000 1.306 48 L CA -0.158 54.725 54.840 0.072 0.000 0.892 48 L CB 0.544 42.660 42.059 0.096 0.000 1.337 48 L HN 0.507 nan 8.230 nan 0.000 0.604 49 S N -1.554 114.172 115.700 0.043 0.000 2.496 49 S HA 0.096 4.566 4.470 0.002 0.000 0.224 49 S C 0.811 175.426 174.600 0.025 0.000 0.996 49 S CA 0.282 58.502 58.200 0.034 0.000 0.927 49 S CB 0.091 63.309 63.200 0.031 0.000 0.774 49 S HN 0.457 nan 8.310 nan 0.000 0.524 50 S N -0.077 115.635 115.700 0.021 0.000 2.579 50 S HA 0.539 5.010 4.470 0.002 0.000 0.272 50 S C -2.740 171.863 174.600 0.005 0.000 1.141 50 S CA -1.270 56.937 58.200 0.011 0.000 0.843 50 S CB 1.562 64.767 63.200 0.009 0.000 1.122 50 S HN -0.029 nan 8.310 nan 0.000 0.468 51 P HA -0.087 nan 4.420 nan 0.000 0.218 51 P C 1.257 178.552 177.300 -0.009 0.000 1.148 51 P CA 1.562 64.654 63.100 -0.013 0.000 0.822 51 P CB -0.546 31.142 31.700 -0.021 0.000 0.784 52 T N 0.466 115.017 114.554 -0.006 0.000 2.701 52 T HA -0.067 4.283 4.350 0.002 0.000 0.263 52 T C 2.201 176.901 174.700 0.000 0.000 1.040 52 T CA 1.662 63.759 62.100 -0.005 0.000 1.147 52 T CB -1.028 67.838 68.868 -0.004 0.000 0.865 52 T HN 0.075 nan 8.240 nan 0.000 0.426 53 A N 1.174 123.998 122.820 0.007 0.000 1.933 53 A HA -0.013 4.308 4.320 0.002 0.000 0.218 53 A C 2.341 179.936 177.584 0.019 0.000 1.175 53 A CA 1.235 53.280 52.037 0.014 0.000 0.628 53 A CB -0.869 18.144 19.000 0.022 0.000 0.814 53 A HN 0.536 nan 8.150 nan 0.000 0.444 54 I N -0.654 119.927 120.570 0.019 0.000 2.202 54 I HA -0.189 3.982 4.170 0.002 0.000 0.242 54 I C 2.276 178.399 176.117 0.010 0.000 1.091 54 I CA 0.640 61.953 61.300 0.022 0.000 1.368 54 I CB -0.275 37.733 38.000 0.012 0.000 1.058 54 I HN 0.208 nan 8.210 nan 0.000 0.410 55 L N 0.718 121.940 121.223 -0.002 0.000 2.083 55 L HA -0.112 4.229 4.340 0.002 0.000 0.209 55 L C 2.441 179.306 176.870 -0.008 0.000 1.083 55 L CA 2.147 56.982 54.840 -0.009 0.000 0.752 55 L CB -1.784 40.266 42.059 -0.014 0.000 0.899 55 L HN 0.287 nan 8.230 nan 0.000 0.433 56 G N -1.153 107.644 108.800 -0.005 0.000 2.683 56 G HA2 -0.161 3.800 3.960 0.002 0.000 0.213 56 G HA3 -0.161 3.800 3.960 0.002 0.000 0.213 56 G C 0.890 175.785 174.900 -0.008 0.000 1.142 56 G CA -0.254 44.841 45.100 -0.008 0.000 0.793 56 G HN 0.336 nan 8.290 nan 0.000 0.534 57 N N 1.373 120.074 118.700 0.001 0.000 2.414 57 N HA 0.054 4.795 4.740 0.002 0.000 0.268 57 N C -1.450 174.041 175.510 -0.031 0.000 1.286 57 N CA -1.109 51.940 53.050 -0.002 0.000 0.896 57 N CB 1.706 40.214 38.487 0.035 0.000 1.093 57 N HN -0.070 nan 8.380 nan 0.000 0.480 58 P HA -0.114 nan 4.420 nan 0.000 0.216 58 P C 1.429 178.650 177.300 -0.132 0.000 1.153 58 P CA 1.588 64.643 63.100 -0.075 0.000 0.858 58 P CB 0.216 31.872 31.700 -0.072 0.000 0.789 59 M N -1.760 117.697 119.600 -0.239 0.000 2.254 59 M HA -0.095 4.386 4.480 0.002 0.000 0.265 59 M C 1.881 177.939 176.300 -0.404 0.000 1.066 59 M CA 1.197 56.190 55.300 -0.510 0.000 1.123 59 M CB -0.544 31.447 32.600 -1.015 0.000 1.388 59 M HN -0.202 nan 8.290 nan 0.000 0.425 60 V N 0.519 120.365 119.914 -0.112 0.000 2.261 60 V HA -0.280 3.841 4.120 0.002 0.000 0.246 60 V C 2.288 178.414 176.094 0.054 0.000 1.047 60 V CA 1.872 64.235 62.300 0.104 0.000 1.015 60 V CB -0.706 31.166 31.823 0.081 0.000 0.642 60 V HN 0.439 nan 8.190 nan 0.000 0.446 61 R N 0.363 120.863 120.500 0.001 0.000 2.096 61 R HA -0.174 4.167 4.340 0.002 0.000 0.240 61 R C 2.355 178.660 176.300 0.008 0.000 1.139 61 R CA 1.668 57.767 56.100 -0.002 0.000 0.952 61 R CB -0.689 29.601 30.300 -0.017 0.000 0.854 61 R HN 0.541 nan 8.270 nan 0.000 0.436 62 A N 0.258 123.074 122.820 -0.007 0.000 2.014 62 A HA -0.167 4.154 4.320 0.002 0.000 0.218 62 A C 1.862 179.498 177.584 0.087 0.000 1.163 62 A CA 1.377 53.421 52.037 0.011 0.000 0.652 62 A CB -0.465 18.517 19.000 -0.031 0.000 0.808 62 A HN 0.329 nan 8.150 nan 0.000 0.449 63 H N -0.263 118.809 119.070 0.003 0.000 2.343 63 H HA 0.068 4.625 4.556 0.001 0.000 0.303 63 H C 2.211 177.608 175.328 0.114 0.000 1.068 63 H CA 1.549 57.662 56.048 0.109 0.000 1.359 63 H CB -0.692 29.227 29.762 0.262 0.000 1.402 63 H HN 0.293 nan 8.280 nan 0.000 0.515 64 G N 0.820 109.626 108.800 0.009 0.000 2.469 64 G HA2 -0.367 3.594 3.960 0.002 0.000 0.219 64 G HA3 -0.367 3.594 3.960 0.002 0.000 0.219 64 G C 1.745 176.642 174.900 -0.006 0.000 1.150 64 G CA 1.028 46.104 45.100 -0.039 0.000 0.763 64 G HN 0.478 nan 8.290 nan 0.000 0.561 65 K N 0.505 120.917 120.400 0.019 0.000 2.097 65 K HA -0.075 4.246 4.320 0.002 0.000 0.206 65 K C 2.434 179.074 176.600 0.067 0.000 1.049 65 K CA 1.291 57.604 56.287 0.044 0.000 0.933 65 K CB -0.194 32.328 32.500 0.036 0.000 0.717 65 K HN 0.220 nan 8.250 nan 0.000 0.442 66 K N 0.286 120.715 120.400 0.047 0.000 2.097 66 K HA -0.089 4.232 4.320 0.002 0.000 0.205 66 K C 2.042 178.677 176.600 0.058 0.000 1.050 66 K CA 1.259 57.583 56.287 0.062 0.000 0.938 66 K CB 0.013 32.574 32.500 0.101 0.000 0.718 66 K HN 0.011 nan 8.250 nan 0.000 0.442 67 V N 1.891 121.805 119.914 -0.001 0.000 2.261 67 V HA -0.246 3.875 4.120 0.002 0.000 0.246 67 V C 2.266 178.540 176.094 0.301 0.000 1.047 67 V CA 1.544 63.900 62.300 0.092 0.000 1.015 67 V CB -0.328 31.524 31.823 0.047 0.000 0.642 67 V HN 0.323 nan 8.190 nan 0.000 0.446 68 L N -0.353 121.045 121.223 0.293 0.000 2.141 68 L HA -0.164 4.177 4.340 0.002 0.000 0.209 68 L C 2.580 179.743 176.870 0.489 0.000 1.094 68 L CA 1.690 56.791 54.840 0.435 0.000 0.763 68 L CB -0.486 41.746 42.059 0.288 0.000 0.908 68 L HN 0.423 nan 8.230 nan 0.000 0.437 69 T N -1.635 113.108 114.554 0.316 0.000 2.788 69 T HA -0.194 4.157 4.350 0.002 0.000 0.268 69 T C 2.089 176.914 174.700 0.209 0.000 1.044 69 T CA 1.666 63.933 62.100 0.279 0.000 1.139 69 T CB -0.048 68.918 68.868 0.163 0.000 0.867 69 T HN 0.236 nan 8.240 nan 0.000 0.454 70 S N 0.086 115.868 115.700 0.138 0.000 2.383 70 S HA -0.006 4.465 4.470 0.002 0.000 0.227 70 S C 1.649 176.297 174.600 0.079 0.000 1.026 70 S CA 0.665 58.863 58.200 -0.004 0.000 0.981 70 S CB -0.481 62.638 63.200 -0.134 0.000 0.818 70 S HN 0.426 nan 8.310 nan 0.000 0.472 71 F N 1.823 121.849 119.950 0.127 0.000 2.154 71 F HA -0.066 4.462 4.527 0.001 0.000 0.301 71 F C 2.481 178.097 175.800 -0.306 0.000 1.087 71 F CA 1.194 59.203 58.000 0.014 0.000 1.274 71 F CB -0.907 38.113 39.000 0.034 0.000 1.009 71 F HN 0.329 nan 8.300 nan 0.000 0.485 72 G N -0.807 107.904 108.800 -0.148 0.000 2.432 72 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 72 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 72 G C 1.416 176.198 174.900 -0.197 0.000 1.135 72 G CA 1.068 45.930 45.100 -0.396 0.000 0.767 72 G HN 0.254 nan 8.290 nan 0.000 0.550 73 D N 0.850 121.216 120.400 -0.057 0.000 2.178 73 D HA -0.006 4.635 4.640 0.002 0.000 0.202 73 D C 2.762 179.046 176.300 -0.026 0.000 0.974 73 D CA 1.036 55.008 54.000 -0.047 0.000 0.841 73 D CB -0.094 40.647 40.800 -0.098 0.000 0.953 73 D HN 0.339 nan 8.370 nan 0.000 0.478 74 A N 0.660 123.489 122.820 0.016 0.000 1.929 74 A HA -0.074 4.247 4.320 0.002 0.000 0.216 74 A C 2.477 179.911 177.584 -0.251 0.000 1.176 74 A CA 0.660 52.674 52.037 -0.038 0.000 0.628 74 A CB -0.552 18.381 19.000 -0.112 0.000 0.816 74 A HN 0.112 nan 8.150 nan 0.000 0.444 75 V N 0.954 120.640 119.914 -0.380 0.000 2.490 75 V HA -0.222 3.899 4.120 0.002 0.000 0.250 75 V C 2.133 178.021 176.094 -0.343 0.000 1.061 75 V CA 2.252 64.251 62.300 -0.503 0.000 1.064 75 V CB -0.724 30.606 31.823 -0.823 0.000 0.670 75 V HN 0.857 nan 8.190 nan 0.000 0.461 76 K N -0.053 120.210 120.400 -0.229 0.000 2.440 76 K HA 0.308 4.629 4.320 0.002 0.000 0.206 76 K C 0.569 177.099 176.600 -0.118 0.000 1.025 76 K CA 0.759 56.961 56.287 -0.141 0.000 1.135 76 K CB -0.123 32.337 32.500 -0.067 0.000 0.856 76 K HN 0.386 nan 8.250 nan 0.000 0.502 77 N N 1.246 119.861 118.700 -0.142 0.000 2.142 77 N HA 0.198 4.939 4.740 0.002 0.000 0.233 77 N C 1.231 176.671 175.510 -0.118 0.000 1.335 77 N CA -0.234 52.761 53.050 -0.092 0.000 0.837 77 N CB -0.305 38.162 38.487 -0.034 0.000 1.238 77 N HN 0.074 nan 8.380 nan 0.000 0.501 78 L N 0.183 121.259 121.223 -0.245 0.000 2.149 78 L HA -0.312 4.029 4.340 0.002 0.000 0.223 78 L C 1.099 177.933 176.870 -0.061 0.000 1.089 78 L CA 2.175 56.802 54.840 -0.356 0.000 0.800 78 L CB -0.158 41.409 42.059 -0.820 0.000 0.897 78 L HN 0.473 nan 8.230 nan 0.000 0.443 79 D N -1.150 119.237 120.400 -0.022 0.000 2.347 79 D HA -0.069 4.572 4.640 0.002 0.000 0.213 79 D C 0.914 177.246 176.300 0.053 0.000 0.985 79 D CA 0.670 54.718 54.000 0.080 0.000 0.879 79 D CB -0.130 40.702 40.800 0.053 0.000 0.919 79 D HN 0.286 nan 8.370 nan 0.000 0.526 80 N N 0.569 119.285 118.700 0.026 0.000 2.553 80 N HA 0.131 4.872 4.740 0.002 0.000 0.298 80 N C 0.859 176.397 175.510 0.047 0.000 1.596 80 N CA -0.134 52.934 53.050 0.030 0.000 0.910 80 N CB -0.026 38.471 38.487 0.018 0.000 1.336 80 N HN -0.034 nan 8.380 nan 0.000 0.497 81 I N 0.603 121.200 120.570 0.045 0.000 2.202 81 I HA -0.200 3.971 4.170 0.002 0.000 0.242 81 I C 2.664 178.843 176.117 0.103 0.000 1.091 81 I CA 1.428 62.759 61.300 0.052 0.000 1.368 81 I CB -0.304 37.658 38.000 -0.064 0.000 1.058 81 I HN 0.408 nan 8.210 nan 0.000 0.410 82 K N 0.820 121.253 120.400 0.056 0.000 2.034 82 K HA -0.276 4.045 4.320 0.002 0.000 0.214 82 K C 1.795 178.458 176.600 0.106 0.000 1.051 82 K CA 2.352 58.686 56.287 0.078 0.000 0.931 82 K CB -1.459 31.080 32.500 0.065 0.000 0.715 82 K HN 0.321 nan 8.250 nan 0.000 0.446 83 N N -0.046 118.702 118.700 0.080 0.000 2.149 83 N HA -0.097 4.644 4.740 0.002 0.000 0.188 83 N C 2.021 177.571 175.510 0.066 0.000 1.019 83 N CA 1.953 55.039 53.050 0.061 0.000 0.857 83 N CB -0.625 37.886 38.487 0.039 0.000 0.997 83 N HN 0.611 nan 8.380 nan 0.000 0.426 84 T N -0.312 114.306 114.554 0.107 0.000 2.833 84 T HA -0.051 4.300 4.350 0.002 0.000 0.269 84 T C 0.894 175.582 174.700 -0.020 0.000 1.054 84 T CA 0.887 63.028 62.100 0.068 0.000 1.135 84 T CB -0.182 68.778 68.868 0.153 0.000 0.869 84 T HN 0.165 nan 8.240 nan 0.000 0.466 85 F N 1.217 121.126 119.950 -0.069 0.000 2.639 85 F HA 0.269 4.797 4.527 0.001 0.000 0.302 85 F C 2.182 177.949 175.800 -0.055 0.000 1.097 85 F CA -0.720 57.229 58.000 -0.085 0.000 1.294 85 F CB -0.445 38.470 39.000 -0.141 0.000 1.027 85 F HN 0.113 nan 8.300 nan 0.000 0.550 86 S N 0.115 115.872 115.700 0.095 0.000 2.351 86 S HA -0.304 4.167 4.470 0.002 0.000 0.220 86 S C 2.318 176.942 174.600 0.040 0.000 1.035 86 S CA 1.664 59.900 58.200 0.061 0.000 1.031 86 S CB -1.042 62.182 63.200 0.041 0.000 0.928 86 S HN 0.409 nan 8.310 nan 0.000 0.433 87 Q N 1.477 121.282 119.800 0.009 0.000 2.077 87 Q HA 0.068 4.409 4.340 0.002 0.000 0.206 87 Q C 2.414 178.426 176.000 0.020 0.000 0.989 87 Q CA 1.903 57.706 55.803 0.001 0.000 0.853 87 Q CB -1.425 27.298 28.738 -0.026 0.000 0.907 87 Q HN 0.742 nan 8.270 nan 0.000 0.418 88 L N 0.463 121.697 121.223 0.019 0.000 2.191 88 L HA -0.161 4.180 4.340 0.002 0.000 0.212 88 L C 2.872 179.867 176.870 0.207 0.000 1.103 88 L CA 1.346 56.250 54.840 0.108 0.000 0.769 88 L CB -0.270 41.822 42.059 0.055 0.000 0.908 88 L HN 0.562 nan 8.230 nan 0.000 0.438 89 S N -0.114 115.655 115.700 0.115 0.000 2.348 89 S HA -0.209 4.262 4.470 0.002 0.000 0.221 89 S C 1.807 176.478 174.600 0.118 0.000 1.033 89 S CA 1.489 59.749 58.200 0.100 0.000 1.010 89 S CB -0.068 63.172 63.200 0.067 0.000 0.891 89 S HN 0.444 nan 8.310 nan 0.000 0.442 90 E N 0.459 120.703 120.200 0.074 0.000 2.070 90 E HA -0.211 4.140 4.350 0.002 0.000 0.197 90 E C 2.113 178.732 176.600 0.031 0.000 1.004 90 E CA 1.537 57.966 56.400 0.048 0.000 0.805 90 E CB -0.388 29.328 29.700 0.025 0.000 0.744 90 E HN 0.438 nan 8.360 nan 0.000 0.451 91 L N 0.679 121.911 121.223 0.016 0.000 1.970 91 L HA -0.222 4.119 4.340 0.002 0.000 0.212 91 L C 2.054 178.867 176.870 -0.094 0.000 1.071 91 L CA 2.117 56.916 54.840 -0.068 0.000 0.751 91 L CB -0.514 41.470 42.059 -0.125 0.000 0.889 91 L HN 0.103 nan 8.230 nan 0.000 0.432 92 H N -1.933 117.173 119.070 0.060 0.000 2.423 92 H HA -0.085 4.472 4.556 0.001 0.000 0.297 92 H C 2.165 177.590 175.328 0.162 0.000 1.075 92 H CA 1.775 57.908 56.048 0.141 0.000 1.342 92 H CB -0.267 29.631 29.762 0.227 0.000 1.395 92 H HN 0.433 nan 8.280 nan 0.000 0.530 93 C N -0.143 119.302 119.300 0.242 0.000 2.668 93 C HA -0.007 4.454 4.460 0.002 0.000 0.283 93 C C 2.190 177.226 174.990 0.077 0.000 1.317 93 C CA 0.390 59.521 59.018 0.189 0.000 1.696 93 C CB -0.128 27.725 27.740 0.188 0.000 2.138 93 C HN 0.569 nan 8.230 nan 0.000 0.520 94 D N 1.421 121.833 120.400 0.021 0.000 2.087 94 D HA 0.006 4.647 4.640 0.002 0.000 0.201 94 D C 2.443 178.588 176.300 -0.258 0.000 0.980 94 D CA 2.214 56.191 54.000 -0.038 0.000 0.849 94 D CB -0.684 40.118 40.800 0.004 0.000 1.001 94 D HN 0.500 nan 8.370 nan 0.000 0.452 95 K N 0.707 120.994 120.400 -0.189 0.000 2.057 95 K HA -0.018 4.303 4.320 0.002 0.000 0.207 95 K C 2.297 178.702 176.600 -0.324 0.000 1.049 95 K CA 1.233 57.391 56.287 -0.215 0.000 0.931 95 K CB -1.058 31.371 32.500 -0.118 0.000 0.714 95 K HN 0.205 nan 8.250 nan 0.000 0.440 96 L N -1.738 119.328 121.223 -0.261 0.000 2.515 96 L HA 0.154 4.495 4.340 0.002 0.000 0.223 96 L C 0.002 176.893 176.870 0.036 0.000 1.079 96 L CA -0.137 54.637 54.840 -0.110 0.000 0.857 96 L CB -0.022 42.033 42.059 -0.008 0.000 1.050 96 L HN 0.563 nan 8.230 nan 0.000 0.476 97 H N -0.962 118.208 119.070 0.167 0.000 2.839 97 H HA -0.104 4.454 4.556 0.002 0.000 0.298 97 H C -0.186 175.276 175.328 0.223 0.000 1.224 97 H CA 0.146 56.294 56.048 0.166 0.000 1.144 97 H CB -2.238 27.599 29.762 0.125 0.000 1.372 97 H HN 0.027 nan 8.280 nan 0.000 0.408 98 V N 1.584 121.626 119.914 0.213 0.000 2.439 98 V HA -0.005 4.116 4.120 0.002 0.000 0.271 98 V C 1.297 177.247 176.094 -0.238 0.000 1.040 98 V CA -0.205 62.038 62.300 -0.094 0.000 1.002 98 V CB 1.344 33.053 31.823 -0.189 0.000 1.000 98 V HN 0.330 nan 8.190 nan 0.000 0.477 99 D N 7.039 127.331 120.400 -0.179 0.000 2.458 99 D HA 0.038 4.679 4.640 0.002 0.000 0.243 99 D C -1.556 174.405 176.300 -0.565 0.000 1.146 99 D CA -1.184 52.678 54.000 -0.230 0.000 0.877 99 D CB 1.972 42.706 40.800 -0.110 0.000 1.176 99 D HN 0.256 nan 8.370 nan 0.000 0.461 100 P HA -0.160 nan 4.420 nan 0.000 0.218 100 P C 0.958 178.073 177.300 -0.309 0.000 1.148 100 P CA 0.949 63.729 63.100 -0.534 0.000 0.822 100 P CB 0.255 31.913 31.700 -0.070 0.000 0.784 101 E N 0.284 120.366 120.200 -0.196 0.000 2.209 101 E HA -0.216 4.135 4.350 0.002 0.000 0.196 101 E C 1.421 177.972 176.600 -0.082 0.000 0.993 101 E CA 1.703 58.047 56.400 -0.093 0.000 0.819 101 E CB -1.055 28.598 29.700 -0.078 0.000 0.745 101 E HN 0.302 nan 8.360 nan 0.000 0.477 102 N N -1.069 117.526 118.700 -0.175 0.000 2.270 102 N HA -0.070 4.671 4.740 0.002 0.000 0.181 102 N C 1.183 176.704 175.510 0.019 0.000 1.016 102 N CA 1.078 54.074 53.050 -0.090 0.000 0.870 102 N CB -0.188 38.210 38.487 -0.148 0.000 0.979 102 N HN 0.110 nan 8.380 nan 0.000 0.431 103 F N 1.416 121.375 119.950 0.015 0.000 2.095 103 F HA -0.097 4.432 4.527 0.004 0.000 0.298 103 F C 2.468 178.303 175.800 0.060 0.000 1.104 103 F CA 0.969 58.980 58.000 0.019 0.000 1.232 103 F CB -0.915 38.076 39.000 -0.016 0.000 0.987 103 F HN 0.049 nan 8.300 nan 0.000 0.475 104 R N 0.876 121.514 120.500 0.230 0.000 2.096 104 R HA -0.127 4.214 4.340 0.002 0.000 0.235 104 R C 1.928 178.310 176.300 0.137 0.000 1.127 104 R CA 1.470 57.667 56.100 0.162 0.000 0.968 104 R CB -0.925 29.440 30.300 0.109 0.000 0.861 104 R HN 0.340 nan 8.270 nan 0.000 0.440 105 L N 0.324 121.603 121.223 0.093 0.000 2.083 105 L HA -0.126 4.215 4.340 0.002 0.000 0.209 105 L C 2.379 179.362 176.870 0.188 0.000 1.083 105 L CA 0.731 55.614 54.840 0.071 0.000 0.752 105 L CB -0.497 41.479 42.059 -0.138 0.000 0.899 105 L HN 0.287 nan 8.230 nan 0.000 0.433 106 L N 0.123 121.464 121.223 0.196 0.000 2.056 106 L HA -0.026 4.315 4.340 0.002 0.000 0.207 106 L C 2.343 179.321 176.870 0.179 0.000 1.078 106 L CA 2.004 56.968 54.840 0.206 0.000 0.749 106 L CB -1.049 41.156 42.059 0.243 0.000 0.901 106 L HN 0.103 nan 8.230 nan 0.000 0.433 107 G N -1.039 107.884 108.800 0.205 0.000 2.440 107 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 107 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 107 G C 1.250 176.231 174.900 0.135 0.000 1.154 107 G CA 0.900 46.110 45.100 0.183 0.000 0.767 107 G HN 0.410 nan 8.290 nan 0.000 0.552 108 D N 0.442 120.930 120.400 0.147 0.000 2.123 108 D HA -0.072 4.569 4.640 0.002 0.000 0.196 108 D C 2.462 178.826 176.300 0.106 0.000 0.992 108 D CA 0.464 54.546 54.000 0.137 0.000 0.833 108 D CB -0.192 40.701 40.800 0.155 0.000 0.954 108 D HN 0.363 nan 8.370 nan 0.000 0.455 109 I N 0.151 120.786 120.570 0.108 0.000 2.252 109 I HA -0.224 3.947 4.170 0.002 0.000 0.245 109 I C 2.230 178.332 176.117 -0.026 0.000 1.102 109 I CA 0.409 61.738 61.300 0.048 0.000 1.385 109 I CB -0.054 37.983 38.000 0.062 0.000 1.064 109 I HN 0.028 nan 8.210 nan 0.000 0.414 110 L N 0.821 122.021 121.223 -0.039 0.000 2.042 110 L HA -0.235 4.106 4.340 0.002 0.000 0.210 110 L C 2.296 179.063 176.870 -0.172 0.000 1.076 110 L CA 1.941 56.695 54.840 -0.143 0.000 0.749 110 L CB -0.570 41.358 42.059 -0.219 0.000 0.893 110 L HN 0.114 nan 8.230 nan 0.000 0.432 111 I N -0.207 120.328 120.570 -0.059 0.000 2.226 111 I HA -0.308 3.863 4.170 0.002 0.000 0.245 111 I C 2.607 178.643 176.117 -0.136 0.000 1.100 111 I CA 1.607 62.893 61.300 -0.024 0.000 1.374 111 I CB -0.972 37.131 38.000 0.171 0.000 1.057 111 I HN 0.314 nan 8.210 nan 0.000 0.413 112 I N -0.113 120.415 120.570 -0.069 0.000 2.394 112 I HA -0.210 3.961 4.170 0.002 0.000 0.251 112 I C 2.555 178.579 176.117 -0.155 0.000 1.136 112 I CA 0.721 61.976 61.300 -0.075 0.000 1.425 112 I CB -0.284 37.703 38.000 -0.022 0.000 1.079 112 I HN -0.002 nan 8.210 nan 0.000 0.425 113 V N 1.182 120.970 119.914 -0.211 0.000 2.307 113 V HA -0.243 3.878 4.120 0.002 0.000 0.245 113 V C 2.405 178.251 176.094 -0.414 0.000 1.045 113 V CA 1.583 63.706 62.300 -0.296 0.000 1.024 113 V CB -0.375 31.240 31.823 -0.346 0.000 0.651 113 V HN 0.352 nan 8.190 nan 0.000 0.449 114 L N 0.107 121.029 121.223 -0.502 0.000 2.079 114 L HA -0.194 4.147 4.340 0.002 0.000 0.210 114 L C 2.678 179.192 176.870 -0.594 0.000 1.081 114 L CA 1.635 56.134 54.840 -0.568 0.000 0.752 114 L CB -0.835 40.660 42.059 -0.940 0.000 0.896 114 L HN 0.391 nan 8.230 nan 0.000 0.433 115 A N -0.038 122.335 122.820 -0.744 0.000 1.930 115 A HA -0.057 4.264 4.320 0.002 0.000 0.217 115 A C 2.473 179.999 177.584 -0.097 0.000 1.175 115 A CA 1.474 53.255 52.037 -0.427 0.000 0.627 115 A CB -0.501 18.410 19.000 -0.147 0.000 0.815 115 A HN 0.387 nan 8.150 nan 0.000 0.443 116 A N -1.631 121.151 122.820 -0.062 0.000 2.066 116 A HA -0.064 4.257 4.320 0.002 0.000 0.218 116 A C 1.797 179.383 177.584 0.003 0.000 1.157 116 A CA 1.121 53.165 52.037 0.013 0.000 0.670 116 A CB -0.723 18.310 19.000 0.056 0.000 0.804 116 A HN 0.735 nan 8.150 nan 0.000 0.453 117 H N -3.452 115.469 119.070 -0.249 0.000 2.592 117 H HA 0.188 4.744 4.556 0.001 0.000 0.265 117 H C 0.298 175.250 175.328 -0.627 0.000 0.955 117 H CA 0.498 56.289 56.048 -0.427 0.000 1.175 117 H CB 0.349 29.792 29.762 -0.531 0.000 1.433 117 H HN 0.578 nan 8.280 nan 0.000 0.537 118 F N -0.143 119.778 119.950 -0.047 0.000 2.817 118 F HA 0.085 4.613 4.527 0.001 0.000 0.333 118 F C 1.248 177.063 175.800 0.025 0.000 1.085 118 F CA -0.035 57.954 58.000 -0.020 0.000 1.170 118 F CB 0.600 39.591 39.000 -0.015 0.000 1.066 118 F HN -0.076 nan 8.300 nan 0.000 0.564 119 S N 0.737 116.527 115.700 0.150 0.000 3.917 119 S HA -0.372 4.099 4.470 0.002 0.000 0.601 119 S C 1.523 176.235 174.600 0.187 0.000 2.206 119 S CA 1.282 59.558 58.200 0.126 0.000 4.167 119 S CB -0.911 62.326 63.200 0.062 0.000 0.372 119 S HN 0.274 nan 8.310 nan 0.000 0.766 120 K N 1.719 122.198 120.400 0.131 0.000 2.228 120 K HA -0.176 4.145 4.320 0.002 0.000 0.205 120 K C 1.601 178.282 176.600 0.135 0.000 1.045 120 K CA 2.033 58.390 56.287 0.116 0.000 0.931 120 K CB -0.771 31.775 32.500 0.076 0.000 0.727 120 K HN 0.580 nan 8.250 nan 0.000 0.458 121 D N -0.240 120.265 120.400 0.174 0.000 2.264 121 D HA -0.106 4.535 4.640 0.002 0.000 0.208 121 D C 0.153 176.563 176.300 0.183 0.000 0.966 121 D CA 0.451 54.551 54.000 0.166 0.000 0.864 121 D CB -0.125 40.801 40.800 0.210 0.000 0.933 121 D HN 0.027 nan 8.370 nan 0.000 0.499 122 F N 2.094 122.076 119.950 0.053 0.000 2.605 122 F HA 0.160 4.688 4.527 0.001 0.000 0.352 122 F C 0.637 176.456 175.800 0.032 0.000 1.236 122 F CA -0.851 57.157 58.000 0.013 0.000 1.267 122 F CB -0.791 38.228 39.000 0.032 0.000 1.632 122 F HN -0.242 nan 8.300 nan 0.000 0.639 123 T N 2.322 116.803 114.554 -0.121 0.000 2.813 123 T HA 0.209 4.560 4.350 0.002 0.000 0.297 123 T C -1.666 172.903 174.700 -0.220 0.000 1.036 123 T CA -1.475 60.556 62.100 -0.113 0.000 1.044 123 T CB 1.163 69.996 68.868 -0.057 0.000 0.993 123 T HN 0.202 nan 8.240 nan 0.000 0.535 124 P HA -0.068 nan 4.420 nan 0.000 0.218 124 P C 1.227 178.456 177.300 -0.118 0.000 1.148 124 P CA 0.979 64.013 63.100 -0.110 0.000 0.822 124 P CB 0.055 31.728 31.700 -0.046 0.000 0.784 125 E N -1.510 118.634 120.200 -0.094 0.000 2.106 125 E HA -0.134 4.217 4.350 0.002 0.000 0.192 125 E C 2.085 178.636 176.600 -0.081 0.000 0.984 125 E CA 0.796 57.159 56.400 -0.062 0.000 0.806 125 E CB -1.422 28.257 29.700 -0.035 0.000 0.750 125 E HN 0.206 nan 8.360 nan 0.000 0.458 126 C N 0.516 119.722 119.300 -0.156 0.000 2.453 126 C HA -0.106 4.354 4.460 0.002 0.000 0.277 126 C C 2.689 177.525 174.990 -0.256 0.000 1.262 126 C CA 1.211 60.131 59.018 -0.163 0.000 1.718 126 C CB -0.767 26.817 27.740 -0.260 0.000 2.031 126 C HN 0.506 nan 8.230 nan 0.000 0.480 127 Q N 0.362 119.793 119.800 -0.614 0.000 2.061 127 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 127 Q C 2.294 178.275 176.000 -0.031 0.000 0.984 127 Q CA 2.168 57.682 55.803 -0.481 0.000 0.846 127 Q CB -0.339 28.178 28.738 -0.368 0.000 0.902 127 Q HN 0.715 nan 8.270 nan 0.000 0.421 128 A N 0.683 123.479 122.820 -0.040 0.000 1.940 128 A HA -0.151 4.170 4.320 0.002 0.000 0.219 128 A C 2.253 179.874 177.584 0.061 0.000 1.176 128 A CA 1.836 53.885 52.037 0.021 0.000 0.631 128 A CB -0.930 18.069 19.000 -0.002 0.000 0.814 128 A HN 0.586 nan 8.150 nan 0.000 0.446 129 A N -1.815 121.042 122.820 0.062 0.000 1.930 129 A HA -0.076 4.245 4.320 0.002 0.000 0.217 129 A C 1.941 179.548 177.584 0.039 0.000 1.175 129 A CA 1.267 53.344 52.037 0.066 0.000 0.627 129 A CB -0.743 18.267 19.000 0.017 0.000 0.815 129 A HN 0.716 nan 8.150 nan 0.000 0.443 130 W N -0.562 120.787 121.300 0.082 0.000 2.409 130 W HA -0.049 4.612 4.660 0.001 0.000 0.299 130 W C 2.510 179.111 176.519 0.137 0.000 1.203 130 W CA 1.495 58.917 57.345 0.129 0.000 1.298 130 W CB -0.306 29.284 29.460 0.216 0.000 1.127 130 W HN 0.394 nan 8.180 nan 0.000 0.528 131 Q N 1.003 120.991 119.800 0.315 0.000 2.181 131 Q HA -0.217 4.124 4.340 0.002 0.000 0.205 131 Q C 2.109 178.202 176.000 0.155 0.000 0.980 131 Q CA 1.906 57.842 55.803 0.220 0.000 0.862 131 Q CB -0.240 28.596 28.738 0.164 0.000 0.905 131 Q HN 0.238 nan 8.270 nan 0.000 0.429 132 K N -0.673 119.805 120.400 0.130 0.000 2.031 132 K HA -0.143 4.178 4.320 0.002 0.000 0.205 132 K C 1.905 178.598 176.600 0.156 0.000 1.049 132 K CA 1.085 57.421 56.287 0.081 0.000 0.939 132 K CB -0.244 32.271 32.500 0.025 0.000 0.717 132 K HN 0.283 nan 8.250 nan 0.000 0.438 133 L N 1.320 122.682 121.223 0.232 0.000 2.012 133 L HA -0.168 4.173 4.340 0.002 0.000 0.210 133 L C 2.079 179.037 176.870 0.146 0.000 1.073 133 L CA 1.471 56.419 54.840 0.180 0.000 0.748 133 L CB -0.530 41.425 42.059 -0.173 0.000 0.891 133 L HN 0.022 nan 8.230 nan 0.000 0.431 134 V N 0.042 120.080 119.914 0.207 0.000 2.287 134 V HA -0.338 3.783 4.120 0.002 0.000 0.248 134 V C 2.823 179.011 176.094 0.158 0.000 1.053 134 V CA 2.230 64.685 62.300 0.259 0.000 1.027 134 V CB -0.677 31.301 31.823 0.258 0.000 0.646 134 V HN 0.589 nan 8.190 nan 0.000 0.447 135 R N -0.266 120.305 120.500 0.120 0.000 2.081 135 R HA -0.144 4.197 4.340 0.002 0.000 0.235 135 R C 2.126 178.451 176.300 0.042 0.000 1.131 135 R CA 1.911 58.060 56.100 0.081 0.000 0.960 135 R CB -0.377 29.954 30.300 0.052 0.000 0.856 135 R HN 0.379 nan 8.270 nan 0.000 0.436 136 V N 0.205 120.123 119.914 0.006 0.000 2.358 136 V HA -0.188 3.933 4.120 0.002 0.000 0.246 136 V C 2.296 178.319 176.094 -0.118 0.000 1.047 136 V CA 1.538 63.800 62.300 -0.064 0.000 1.035 136 V CB -0.076 31.743 31.823 -0.008 0.000 0.658 136 V HN 0.220 nan 8.190 nan 0.000 0.452 137 V N 0.340 120.146 119.914 -0.180 0.000 2.515 137 V HA -0.192 3.929 4.120 0.002 0.000 0.250 137 V C 2.660 178.545 176.094 -0.348 0.000 1.058 137 V CA 1.771 63.791 62.300 -0.467 0.000 1.064 137 V CB -1.032 30.436 31.823 -0.592 0.000 0.675 137 V HN 0.547 nan 8.190 nan 0.000 0.461 138 A N -0.252 122.496 122.820 -0.120 0.000 1.930 138 A HA -0.274 4.047 4.320 0.002 0.000 0.217 138 A C 2.128 179.726 177.584 0.024 0.000 1.175 138 A CA 2.065 54.082 52.037 -0.034 0.000 0.627 138 A CB -0.834 18.240 19.000 0.124 0.000 0.815 138 A HN 0.790 nan 8.150 nan 0.000 0.443 139 H N -0.859 118.173 119.070 -0.063 0.000 2.428 139 H HA 0.195 4.752 4.556 0.002 0.000 0.296 139 H C 2.007 177.294 175.328 -0.067 0.000 1.062 139 H CA 1.153 57.180 56.048 -0.034 0.000 1.350 139 H CB -0.035 29.708 29.762 -0.032 0.000 1.403 139 H HN 0.403 nan 8.280 nan 0.000 0.533 140 A N 0.710 123.597 122.820 0.111 0.000 1.968 140 A HA -0.023 4.298 4.320 0.002 0.000 0.217 140 A C 2.270 179.833 177.584 -0.035 0.000 1.169 140 A CA 0.918 52.977 52.037 0.037 0.000 0.638 140 A CB -0.484 18.423 19.000 -0.154 0.000 0.812 140 A HN 0.506 nan 8.150 nan 0.000 0.446 141 L N -1.225 119.902 121.223 -0.161 0.000 2.341 141 L HA 0.043 4.384 4.340 0.002 0.000 0.214 141 L C 1.949 178.759 176.870 -0.101 0.000 1.115 141 L CA 0.647 55.337 54.840 -0.250 0.000 0.820 141 L CB -0.110 41.497 42.059 -0.753 0.000 0.944 141 L HN 0.388 nan 8.230 nan 0.000 0.452 142 A N -0.208 122.607 122.820 -0.010 0.000 2.988 142 A HA 0.355 4.676 4.320 0.002 0.000 0.288 142 A C 1.827 179.404 177.584 -0.012 0.000 1.385 142 A CA 0.227 52.322 52.037 0.097 0.000 1.001 142 A CB -0.507 18.574 19.000 0.134 0.000 1.071 142 A HN 0.311 nan 8.150 nan 0.000 0.608 143 R N -0.288 120.210 120.500 -0.003 0.000 2.210 143 R HA 0.221 4.562 4.340 0.002 0.000 0.203 143 R C 1.796 178.105 176.300 0.016 0.000 1.010 143 R CA 1.409 57.499 56.100 -0.016 0.000 1.008 143 R CB -1.104 29.203 30.300 0.012 0.000 0.923 143 R HN 0.658 nan 8.270 nan 0.000 0.469 144 K N -0.539 119.891 120.400 0.049 0.000 2.522 144 K HA 0.301 4.622 4.320 0.002 0.000 0.194 144 K C 1.824 178.462 176.600 0.064 0.000 1.026 144 K CA 0.912 57.235 56.287 0.060 0.000 1.119 144 K CB -1.455 31.091 32.500 0.077 0.000 0.856 144 K HN 0.917 nan 8.250 nan 0.000 0.513 145 Y N -2.147 118.184 120.300 0.053 0.000 2.498 145 Y HA 0.470 5.021 4.550 0.002 0.000 0.259 145 Y C 1.176 177.088 175.900 0.021 0.000 1.086 145 Y CA 1.635 59.762 58.100 0.045 0.000 1.287 145 Y CB -0.295 38.191 38.460 0.042 0.000 1.146 145 Y HN 1.190 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.076 119.070 0.009 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 146 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496