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 1ahw_1_C DATA FIRST_RESID 4 DATA SEQUENCE TNTVAAYNLT WKSTNFKTIL EWEPKPVNQV YTVQISTKSG DWKSKcFYTT DATA SEQUENCE DTEcDLTDEI VKDVKQTYLA RVFSYPAGNX XXXXXXXEPL YENSPEFTPY DATA SEQUENCE LETNLGQPTI QSFEQVGTKV NVTVEDERTL VRRNNTFLSL RDVFGKDLIY DATA SEQUENCE TLYYWKSSSS GKKTAKTNTN EFLIDVDKGE NYcFSVQAVI PSRTVNRKST DATA SEQUENCE DSPVEcMG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.717 174.700 0.028 0.000 1.109 4 T CA 0.000 62.118 62.100 0.030 0.000 1.349 4 T CB 0.000 68.892 68.868 0.040 0.000 0.612 5 N N 0.097 118.819 118.700 0.036 0.000 6.361 5 N HA 0.273 5.013 4.740 -0.000 0.000 0.121 5 N C -2.224 173.316 175.510 0.049 0.000 0.988 5 N CA 0.021 53.092 53.050 0.035 0.000 1.162 5 N CB 0.938 39.441 38.487 0.028 0.000 1.433 5 N HN 0.909 nan 8.380 nan 0.000 1.190 6 T N 2.121 116.708 114.554 0.056 0.000 3.395 6 T HA 0.289 4.639 4.350 -0.000 0.000 0.330 6 T C -0.438 174.308 174.700 0.078 0.000 1.076 6 T CA -0.420 61.728 62.100 0.081 0.000 1.070 6 T CB 1.483 70.409 68.868 0.095 0.000 1.119 6 T HN 0.202 nan 8.240 nan 0.000 0.462 7 V N 2.328 122.302 119.914 0.100 0.000 2.732 7 V HA 0.735 4.855 4.120 -0.000 0.000 0.297 7 V C 1.027 177.182 176.094 0.101 0.000 1.060 7 V CA -0.733 61.615 62.300 0.080 0.000 1.038 7 V CB 0.930 32.804 31.823 0.084 0.000 1.003 7 V HN 1.089 nan 8.190 nan 0.000 0.481 8 A N 3.117 125.954 122.820 0.029 0.000 2.249 8 A HA 0.827 5.147 4.320 -0.000 0.000 0.281 8 A C 0.472 178.058 177.584 0.004 0.000 1.127 8 A CA 0.096 52.122 52.037 -0.018 0.000 0.833 8 A CB 0.280 19.227 19.000 -0.088 0.000 1.140 8 A HN 1.372 nan 8.150 nan 0.000 0.502 9 A N -1.078 121.691 122.820 -0.086 0.000 2.264 9 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 9 A C -0.674 176.987 177.584 0.128 0.000 1.100 9 A CA -0.164 51.852 52.037 -0.035 0.000 0.839 9 A CB 0.285 19.077 19.000 -0.346 0.000 1.121 9 A HN 1.808 nan 8.150 nan 0.000 0.496 10 Y N -2.025 118.233 120.300 -0.071 0.000 2.552 10 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 10 Y C -0.499 175.407 175.900 0.009 0.000 1.094 10 Y CA -2.177 55.901 58.100 -0.037 0.000 1.028 10 Y CB 0.528 38.975 38.460 -0.022 0.000 1.321 10 Y HN 0.699 nan 8.280 nan 0.000 0.456 11 N N 0.277 118.956 118.700 -0.036 0.000 2.862 11 N HA -0.157 4.583 4.740 -0.000 0.000 0.246 11 N C -1.651 173.827 175.510 -0.053 0.000 1.111 11 N CA 0.534 53.519 53.050 -0.109 0.000 0.688 11 N CB -1.565 36.740 38.487 -0.304 0.000 1.018 11 N HN 0.767 nan 8.380 nan 0.000 0.556 12 L N 0.821 122.037 121.223 -0.012 0.000 2.385 12 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 12 L C 0.460 177.329 176.870 -0.001 0.000 1.106 12 L CA 0.762 55.596 54.840 -0.010 0.000 0.856 12 L CB 0.692 42.710 42.059 -0.068 0.000 1.186 12 L HN 0.119 nan 8.230 nan 0.000 0.453 13 T N 1.770 116.301 114.554 -0.038 0.000 2.824 13 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 13 T C -0.819 173.820 174.700 -0.101 0.000 0.993 13 T CA -0.509 61.590 62.100 -0.002 0.000 0.967 13 T CB 0.627 69.499 68.868 0.006 0.000 0.960 13 T HN 0.253 nan 8.240 nan 0.000 0.441 14 W N 3.249 124.567 121.300 0.029 0.000 2.322 14 W HA 0.461 5.121 4.660 -0.000 0.000 0.307 14 W C 0.430 176.921 176.519 -0.047 0.000 1.220 14 W CA -0.596 56.701 57.345 -0.079 0.000 1.210 14 W CB 0.746 30.136 29.460 -0.118 0.000 1.223 14 W HN 0.118 nan 8.180 nan 0.000 0.511 15 K N 3.151 123.567 120.400 0.027 0.000 2.376 15 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 15 K C -0.690 175.933 176.600 0.038 0.000 0.939 15 K CA -0.681 55.633 56.287 0.046 0.000 0.809 15 K CB 1.739 34.234 32.500 -0.009 0.000 1.121 15 K HN 0.419 nan 8.250 nan 0.000 0.425 16 S N 0.830 116.588 115.700 0.097 0.000 2.560 16 S HA 0.495 4.965 4.470 -0.000 0.000 0.283 16 S C -1.084 173.574 174.600 0.095 0.000 1.141 16 S CA -0.590 57.672 58.200 0.102 0.000 0.902 16 S CB 1.413 64.698 63.200 0.140 0.000 1.104 16 S HN 0.299 nan 8.310 nan 0.000 0.454 17 T N 3.184 117.772 114.554 0.058 0.000 2.863 17 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 17 T C -0.446 174.257 174.700 0.005 0.000 1.009 17 T CA -0.634 61.476 62.100 0.017 0.000 0.989 17 T CB 0.979 69.860 68.868 0.022 0.000 1.004 17 T HN 0.824 nan 8.240 nan 0.000 0.455 18 N N 1.540 120.192 118.700 -0.080 0.000 2.698 18 N HA -0.207 4.533 4.740 -0.000 0.000 0.258 18 N C 0.021 175.599 175.510 0.114 0.000 0.978 18 N CA 0.562 53.572 53.050 -0.067 0.000 0.777 18 N CB -1.498 37.031 38.487 0.070 0.000 0.907 18 N HN 0.765 nan 8.380 nan 0.000 0.543 19 F N -3.779 116.269 119.950 0.163 0.000 2.890 19 F HA -0.339 4.188 4.527 -0.000 0.000 0.346 19 F C 1.048 176.922 175.800 0.124 0.000 0.660 19 F CA 1.430 59.526 58.000 0.160 0.000 1.091 19 F CB -1.450 37.626 39.000 0.127 0.000 1.535 19 F HN 0.284 nan 8.300 nan 0.000 0.314 20 K N 1.880 122.414 120.400 0.224 0.000 2.262 20 K HA 0.378 4.698 4.320 -0.000 0.000 0.288 20 K C -0.209 176.454 176.600 0.105 0.000 1.090 20 K CA 0.168 56.545 56.287 0.151 0.000 0.918 20 K CB 0.439 33.008 32.500 0.114 0.000 1.139 20 K HN 0.100 nan 8.250 nan 0.000 0.462 21 T N 5.161 119.768 114.554 0.088 0.000 2.795 21 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 21 T C -0.128 174.557 174.700 -0.025 0.000 0.980 21 T CA -0.567 61.548 62.100 0.025 0.000 1.012 21 T CB 0.718 69.600 68.868 0.024 0.000 0.936 21 T HN 0.433 nan 8.240 nan 0.000 0.457 22 I N 2.938 123.456 120.570 -0.086 0.000 2.686 22 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 22 I C -1.375 174.589 176.117 -0.255 0.000 1.114 22 I CA -1.220 60.000 61.300 -0.134 0.000 1.038 22 I CB 2.446 40.393 38.000 -0.089 0.000 1.238 22 I HN 0.343 nan 8.210 nan 0.000 0.420 23 L N 6.580 127.631 121.223 -0.287 0.000 2.276 23 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 23 L C -0.182 176.666 176.870 -0.037 0.000 1.024 23 L CA -0.075 54.567 54.840 -0.329 0.000 0.826 23 L CB 0.712 42.484 42.059 -0.479 0.000 1.211 23 L HN 0.640 nan 8.230 nan 0.000 0.422 24 E N 4.078 124.209 120.200 -0.115 0.000 2.214 24 E HA 0.692 5.042 4.350 -0.000 0.000 0.274 24 E C -1.220 175.353 176.600 -0.044 0.000 0.977 24 E CA -0.784 55.469 56.400 -0.245 0.000 0.827 24 E CB 1.269 30.834 29.700 -0.226 0.000 1.130 24 E HN 0.649 nan 8.360 nan 0.000 0.394 25 W N 0.308 121.478 121.300 -0.216 0.000 2.940 25 W HA 0.583 5.243 4.660 -0.000 0.000 0.394 25 W C -1.403 174.938 176.519 -0.298 0.000 1.155 25 W CA -0.815 56.365 57.345 -0.275 0.000 1.165 25 W CB 0.734 30.008 29.460 -0.311 0.000 1.492 25 W HN 0.441 nan 8.180 nan 0.000 0.593 26 E N 0.769 120.923 120.200 -0.077 0.000 2.416 26 E HA 0.480 4.830 4.350 -0.000 0.000 0.273 26 E C -2.652 173.952 176.600 0.007 0.000 0.935 26 E CA -2.041 54.188 56.400 -0.286 0.000 0.784 26 E CB 3.026 32.150 29.700 -0.960 0.000 1.301 26 E HN 0.104 nan 8.360 nan 0.000 0.454 27 P HA 0.108 nan 4.420 nan 0.000 0.284 27 P C -0.721 176.736 177.300 0.263 0.000 1.287 27 P CA -0.710 62.567 63.100 0.294 0.000 0.824 27 P CB 0.836 32.846 31.700 0.516 0.000 1.180 28 K N 1.806 122.306 120.400 0.165 0.000 2.489 28 K HA 0.074 4.394 4.320 -0.000 0.000 0.278 28 K C -1.972 174.760 176.600 0.221 0.000 1.000 28 K CA -1.245 55.128 56.287 0.143 0.000 1.012 28 K CB -0.684 31.857 32.500 0.068 0.000 0.903 28 K HN 0.348 nan 8.250 nan 0.000 0.485 29 P HA -0.006 nan 4.420 nan 0.000 0.266 29 P C -0.581 176.758 177.300 0.065 0.000 1.215 29 P CA -0.097 63.060 63.100 0.095 0.000 0.763 29 P CB 0.413 32.018 31.700 -0.158 0.000 0.806 30 V N 4.528 124.496 119.914 0.089 0.000 2.217 30 V HA 0.164 4.284 4.120 -0.000 0.000 0.264 30 V C 0.799 176.922 176.094 0.048 0.000 1.107 30 V CA -0.392 61.947 62.300 0.065 0.000 0.913 30 V CB -0.743 31.126 31.823 0.077 0.000 1.153 30 V HN 0.675 nan 8.190 nan 0.000 0.469 31 N N 3.452 122.168 118.700 0.027 0.000 2.746 31 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 31 N C -0.215 175.314 175.510 0.031 0.000 1.055 31 N CA 1.411 54.476 53.050 0.026 0.000 0.699 31 N CB -0.333 38.173 38.487 0.032 0.000 0.919 31 N HN 1.071 nan 8.380 nan 0.000 0.548 32 Q N -2.597 117.204 119.800 0.002 0.000 2.594 32 Q HA 0.566 4.906 4.340 -0.000 0.000 0.278 32 Q C -1.293 174.629 176.000 -0.129 0.000 0.961 32 Q CA -1.020 54.782 55.803 -0.002 0.000 0.844 32 Q CB 1.288 30.053 28.738 0.045 0.000 1.475 32 Q HN 0.066 nan 8.270 nan 0.000 0.389 33 V N -0.533 119.361 119.914 -0.033 0.000 2.628 33 V HA 0.663 4.783 4.120 -0.000 0.000 0.306 33 V C -1.179 174.959 176.094 0.073 0.000 1.045 33 V CA -0.783 61.489 62.300 -0.047 0.000 0.905 33 V CB 0.944 32.872 31.823 0.175 0.000 0.997 33 V HN 0.728 nan 8.190 nan 0.000 0.436 34 Y N 0.800 121.296 120.300 0.327 0.000 2.420 34 Y HA 0.781 5.332 4.550 0.000 0.000 0.334 34 Y C 0.628 176.658 175.900 0.218 0.000 1.094 34 Y CA -0.983 57.288 58.100 0.286 0.000 1.126 34 Y CB 2.033 40.671 38.460 0.296 0.000 1.217 34 Y HN 0.761 nan 8.280 nan 0.000 0.462 35 T N 1.924 116.686 114.554 0.347 0.000 2.876 35 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 35 T C -1.477 173.289 174.700 0.109 0.000 1.014 35 T CA -0.553 61.605 62.100 0.096 0.000 0.986 35 T CB 0.836 69.626 68.868 -0.129 0.000 1.021 35 T HN 0.374 nan 8.240 nan 0.000 0.458 36 V N 4.789 124.680 119.914 -0.039 0.000 2.495 36 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 36 V C -0.209 175.877 176.094 -0.014 0.000 1.031 36 V CA -0.716 61.531 62.300 -0.089 0.000 0.871 36 V CB 1.764 33.495 31.823 -0.152 0.000 0.988 36 V HN 0.828 nan 8.190 nan 0.000 0.432 37 Q N 3.463 123.311 119.800 0.080 0.000 2.316 37 Q HA 0.674 5.014 4.340 -0.000 0.000 0.264 37 Q C -1.209 175.025 176.000 0.390 0.000 0.987 37 Q CA -0.428 55.520 55.803 0.241 0.000 0.852 37 Q CB 2.803 31.756 28.738 0.357 0.000 1.287 37 Q HN 0.748 nan 8.270 nan 0.000 0.448 38 I N 1.915 122.729 120.570 0.406 0.000 2.545 38 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 38 I C -0.916 175.307 176.117 0.178 0.000 1.040 38 I CA -0.216 61.316 61.300 0.387 0.000 1.068 38 I CB 1.623 39.793 38.000 0.283 0.000 1.251 38 I HN 0.793 nan 8.210 nan 0.000 0.424 39 S N 3.224 118.831 115.700 -0.156 0.000 2.720 39 S HA 0.595 5.065 4.470 -0.000 0.000 0.287 39 S C 0.087 174.492 174.600 -0.324 0.000 1.168 39 S CA -0.025 57.886 58.200 -0.483 0.000 0.832 39 S CB 1.574 63.946 63.200 -1.380 0.000 1.166 39 S HN 0.744 nan 8.310 nan 0.000 0.493 40 T N -0.593 113.721 114.554 -0.399 0.000 4.953 40 T HA 0.383 4.733 4.350 -0.000 0.000 0.320 40 T C 0.205 174.651 174.700 -0.422 0.000 1.042 40 T CA 0.197 61.983 62.100 -0.523 0.000 1.089 40 T CB -0.567 68.013 68.868 -0.480 0.000 1.879 40 T HN 0.656 nan 8.240 nan 0.000 0.417 41 K N 1.543 121.730 120.400 -0.356 0.000 2.263 41 K HA 0.392 4.712 4.320 -0.000 0.000 0.282 41 K C -0.585 175.902 176.600 -0.188 0.000 1.089 41 K CA 0.165 56.316 56.287 -0.228 0.000 0.907 41 K CB -0.877 31.511 32.500 -0.187 0.000 1.148 41 K HN 0.748 nan 8.250 nan 0.000 0.470 42 S N 1.851 117.460 115.700 -0.152 0.000 3.391 42 S HA -0.066 4.404 4.470 -0.000 0.000 0.458 42 S C 0.220 174.726 174.600 -0.156 0.000 0.812 42 S CA 0.581 58.734 58.200 -0.078 0.000 1.366 42 S CB -1.698 61.496 63.200 -0.010 0.000 0.943 42 S HN 1.039 nan 8.310 nan 0.000 0.680 43 G N 0.976 109.572 108.800 -0.339 0.000 2.561 43 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 43 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 43 G C -1.832 172.795 174.900 -0.455 0.000 1.292 43 G CA -0.888 44.024 45.100 -0.314 0.000 0.811 43 G HN 0.278 nan 8.290 nan 0.000 0.482 44 D N 0.742 121.003 120.400 -0.231 0.000 2.455 44 D HA 0.213 4.853 4.640 -0.000 0.000 0.265 44 D C -0.235 175.950 176.300 -0.192 0.000 1.284 44 D CA 0.811 54.750 54.000 -0.103 0.000 0.944 44 D CB 0.130 40.910 40.800 -0.033 0.000 1.121 44 D HN 0.283 nan 8.370 nan 0.000 0.525 45 W N 2.739 124.060 121.300 0.034 0.000 2.181 45 W HA 0.196 4.856 4.660 -0.001 0.000 0.335 45 W C 0.928 177.475 176.519 0.046 0.000 1.310 45 W CA -0.411 56.962 57.345 0.046 0.000 1.226 45 W CB 0.481 29.973 29.460 0.053 0.000 1.155 45 W HN 0.138 nan 8.180 nan 0.000 0.565 46 K N 2.310 122.852 120.400 0.236 0.000 2.450 46 K HA 0.381 4.701 4.320 -0.000 0.000 0.257 46 K C -0.577 176.098 176.600 0.125 0.000 0.953 46 K CA -0.443 55.934 56.287 0.150 0.000 0.844 46 K CB 0.747 33.301 32.500 0.089 0.000 1.103 46 K HN 0.420 nan 8.250 nan 0.000 0.429 47 S N 3.618 119.351 115.700 0.054 0.000 2.572 47 S HA 0.176 4.646 4.470 -0.000 0.000 0.279 47 S C 0.365 174.785 174.600 -0.300 0.000 1.341 47 S CA -0.609 57.491 58.200 -0.166 0.000 1.043 47 S CB 1.162 64.189 63.200 -0.288 0.000 0.887 47 S HN 0.646 nan 8.310 nan 0.000 0.516 48 K N 0.007 120.176 120.400 -0.384 0.000 2.665 48 K HA 0.182 4.502 4.320 -0.000 0.000 0.197 48 K C -0.169 176.266 176.600 -0.275 0.000 1.463 48 K CA 0.291 56.424 56.287 -0.256 0.000 1.107 48 K CB 0.079 32.537 32.500 -0.071 0.000 1.584 48 K HN 0.564 nan 8.250 nan 0.000 0.558 49 c N 3.848 122.306 118.600 -0.238 0.000 2.203 49 c HA 0.469 5.039 4.570 -0.000 0.000 0.413 49 c C -0.133 173.916 174.090 -0.068 0.000 1.054 49 c CA -0.993 55.296 56.329 -0.066 0.000 1.496 49 c CB -2.286 40.278 42.510 0.089 0.000 1.573 49 c HN 0.117 nan 8.230 nan 0.000 0.498 50 F N 1.563 121.550 119.950 0.061 0.000 2.602 50 F HA 0.113 4.640 4.527 0.000 0.000 0.385 50 F C 1.128 176.988 175.800 0.100 0.000 1.063 50 F CA 0.129 58.139 58.000 0.017 0.000 1.233 50 F CB -0.172 38.918 39.000 0.150 0.000 1.067 50 F HN 0.618 nan 8.300 nan 0.000 0.564 51 Y N 0.461 120.948 120.300 0.313 0.000 2.930 51 Y HA -0.337 4.213 4.550 -0.000 0.000 0.221 51 Y C 1.253 177.244 175.900 0.151 0.000 1.102 51 Y CA 0.722 58.933 58.100 0.185 0.000 1.079 51 Y CB -2.280 36.211 38.460 0.052 0.000 1.165 51 Y HN 0.665 nan 8.280 nan 0.000 0.573 52 T N -0.753 113.950 114.554 0.250 0.000 2.667 52 T HA 0.283 4.633 4.350 -0.000 0.000 0.305 52 T C 1.331 176.112 174.700 0.134 0.000 1.022 52 T CA 0.566 62.784 62.100 0.197 0.000 0.995 52 T CB 0.687 69.688 68.868 0.221 0.000 1.026 52 T HN 0.405 nan 8.240 nan 0.000 0.527 53 T N -0.165 114.440 114.554 0.085 0.000 3.087 53 T HA 0.266 4.616 4.350 -0.000 0.000 0.283 53 T C -0.369 174.350 174.700 0.031 0.000 0.956 53 T CA -0.543 61.562 62.100 0.008 0.000 0.894 53 T CB 0.237 69.102 68.868 -0.006 0.000 1.160 53 T HN 0.494 nan 8.240 nan 0.000 0.532 54 D N 3.162 123.593 120.400 0.052 0.000 2.304 54 D HA 0.255 4.895 4.640 -0.000 0.000 0.247 54 D C 0.921 177.131 176.300 -0.150 0.000 1.089 54 D CA 0.144 54.116 54.000 -0.047 0.000 0.910 54 D CB 1.596 42.358 40.800 -0.063 0.000 1.199 54 D HN 0.263 nan 8.370 nan 0.000 0.426 55 T N -1.720 112.574 114.554 -0.432 0.000 3.287 55 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 55 T C 0.186 173.844 174.700 -1.736 0.000 0.975 55 T CA -0.609 60.787 62.100 -1.174 0.000 0.912 55 T CB -0.503 67.873 68.868 -0.821 0.000 1.071 55 T HN 0.527 nan 8.240 nan 0.000 0.578 56 E N -0.502 119.014 120.200 -1.141 0.000 2.343 56 E HA 0.559 4.909 4.350 -0.000 0.000 0.278 56 E C -1.744 174.716 176.600 -0.234 0.000 0.910 56 E CA -1.207 54.775 56.400 -0.697 0.000 0.757 56 E CB 1.546 31.030 29.700 -0.361 0.000 1.218 56 E HN 0.174 nan 8.360 nan 0.000 0.435 57 c N 3.602 122.216 118.600 0.023 0.000 2.432 57 c HA 0.424 4.994 4.570 -0.000 0.000 0.334 57 c C -1.063 173.038 174.090 0.017 0.000 1.155 57 c CA -0.633 55.775 56.329 0.132 0.000 1.335 57 c CB 0.680 43.380 42.510 0.316 0.000 1.964 57 c HN 0.883 nan 8.230 nan 0.000 0.444 58 D N 4.804 125.210 120.400 0.009 0.000 2.374 58 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 58 D C 0.518 176.824 176.300 0.011 0.000 1.229 58 D CA 0.107 54.107 54.000 -0.001 0.000 0.895 58 D CB 0.753 41.561 40.800 0.012 0.000 1.046 58 D HN 0.727 nan 8.370 nan 0.000 0.498 59 L N 3.276 124.499 121.223 -0.000 0.000 2.685 59 L HA 0.039 4.379 4.340 -0.000 0.000 0.233 59 L C 2.092 178.980 176.870 0.029 0.000 1.173 59 L CA -0.138 54.716 54.840 0.024 0.000 0.961 59 L CB 0.062 42.150 42.059 0.048 0.000 1.217 59 L HN 0.286 nan 8.230 nan 0.000 0.478 60 T N -0.179 114.395 114.554 0.033 0.000 2.635 60 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 60 T C 1.472 176.181 174.700 0.014 0.000 1.040 60 T CA 2.019 64.143 62.100 0.040 0.000 1.156 60 T CB -0.272 68.639 68.868 0.071 0.000 0.863 60 T HN 0.549 nan 8.240 nan 0.000 0.430 61 D N 1.410 121.821 120.400 0.018 0.000 2.203 61 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 61 D C 1.872 178.167 176.300 -0.008 0.000 0.997 61 D CA 0.992 54.995 54.000 0.005 0.000 0.863 61 D CB -0.206 40.605 40.800 0.019 0.000 0.928 61 D HN 0.372 nan 8.370 nan 0.000 0.458 62 E N 1.029 121.225 120.200 -0.008 0.000 2.011 62 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 62 E C 2.610 179.126 176.600 -0.140 0.000 0.980 62 E CA 0.431 56.824 56.400 -0.011 0.000 0.814 62 E CB -0.572 29.145 29.700 0.027 0.000 0.775 62 E HN 0.492 nan 8.360 nan 0.000 0.454 63 I N 0.573 120.948 120.570 -0.325 0.000 2.194 63 I HA -0.231 3.938 4.170 -0.000 0.000 0.246 63 I C 2.291 178.269 176.117 -0.232 0.000 1.093 63 I CA 1.694 62.620 61.300 -0.623 0.000 1.355 63 I CB -1.157 36.616 38.000 -0.377 0.000 1.046 63 I HN -0.007 nan 8.210 nan 0.000 0.413 64 V N -0.949 118.901 119.914 -0.107 0.000 2.867 64 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 64 V C 2.294 178.332 176.094 -0.094 0.000 1.099 64 V CA 1.705 63.939 62.300 -0.110 0.000 1.122 64 V CB -1.599 30.172 31.823 -0.087 0.000 0.708 64 V HN 0.522 nan 8.190 nan 0.000 0.490 65 K N 0.618 120.996 120.400 -0.036 0.000 2.209 65 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 65 K C 0.510 177.115 176.600 0.009 0.000 1.048 65 K CA 1.408 57.690 56.287 -0.009 0.000 0.940 65 K CB -0.041 32.479 32.500 0.035 0.000 0.729 65 K HN 0.553 nan 8.250 nan 0.000 0.451 66 D N -0.440 120.002 120.400 0.071 0.000 2.474 66 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 66 D C 0.578 176.962 176.300 0.140 0.000 1.323 66 D CA -0.192 53.851 54.000 0.073 0.000 0.915 66 D CB 0.917 41.761 40.800 0.073 0.000 1.487 66 D HN -0.122 nan 8.370 nan 0.000 0.524 67 V N 1.073 120.991 119.914 0.007 0.000 2.828 67 V HA -0.092 4.028 4.120 -0.000 0.000 0.260 67 V C 1.663 177.852 176.094 0.158 0.000 1.101 67 V CA 1.082 63.404 62.300 0.037 0.000 1.123 67 V CB -0.464 31.194 31.823 -0.274 0.000 0.704 67 V HN 0.283 nan 8.190 nan 0.000 0.493 68 K N 0.099 120.544 120.400 0.074 0.000 2.426 68 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 68 K C 1.121 177.705 176.600 -0.027 0.000 1.028 68 K CA 0.027 56.310 56.287 -0.006 0.000 1.047 68 K CB 0.265 32.690 32.500 -0.125 0.000 0.821 68 K HN 0.644 nan 8.250 nan 0.000 0.513 69 Q N 0.521 120.327 119.800 0.010 0.000 2.318 69 Q HA 0.088 4.428 4.340 -0.000 0.000 0.222 69 Q C -0.894 175.019 176.000 -0.145 0.000 1.003 69 Q CA 0.329 56.040 55.803 -0.154 0.000 0.936 69 Q CB 1.252 29.773 28.738 -0.362 0.000 1.204 69 Q HN -0.188 nan 8.270 nan 0.000 0.524 70 T N 3.085 117.474 114.554 -0.275 0.000 2.788 70 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 70 T C -1.254 173.270 174.700 -0.292 0.000 1.009 70 T CA -0.230 61.762 62.100 -0.180 0.000 0.949 70 T CB -0.100 68.684 68.868 -0.141 0.000 0.946 70 T HN 0.354 nan 8.240 nan 0.000 0.453 71 Y N 2.486 122.714 120.300 -0.120 0.000 2.301 71 Y HA 0.606 5.156 4.550 -0.000 0.000 0.325 71 Y C 0.324 176.189 175.900 -0.058 0.000 1.203 71 Y CA -1.142 56.901 58.100 -0.095 0.000 1.255 71 Y CB 0.615 39.038 38.460 -0.062 0.000 1.232 71 Y HN 0.424 nan 8.280 nan 0.000 0.501 72 L N 1.881 123.198 121.223 0.156 0.000 2.370 72 L HA 0.918 5.258 4.340 -0.000 0.000 0.266 72 L C -0.573 176.620 176.870 0.538 0.000 1.002 72 L CA -0.783 54.237 54.840 0.300 0.000 0.818 72 L CB 2.122 44.315 42.059 0.224 0.000 1.325 72 L HN 0.798 nan 8.230 nan 0.000 0.418 73 A N 2.372 125.588 122.820 0.659 0.000 2.593 73 A HA 0.979 5.299 4.320 -0.000 0.000 0.290 73 A C -1.511 176.212 177.584 0.231 0.000 1.126 73 A CA -0.685 51.706 52.037 0.590 0.000 0.695 73 A CB 2.211 21.492 19.000 0.469 0.000 1.290 73 A HN 0.777 nan 8.150 nan 0.000 0.414 74 R N -0.867 119.607 120.500 -0.044 0.000 2.710 74 R HA 0.759 5.099 4.340 -0.000 0.000 0.270 74 R C -2.139 173.853 176.300 -0.512 0.000 1.021 74 R CA -0.813 55.082 56.100 -0.343 0.000 0.889 74 R CB 1.593 31.545 30.300 -0.580 0.000 1.243 74 R HN 0.496 nan 8.270 nan 0.000 0.464 75 V N 2.424 121.962 119.914 -0.626 0.000 2.376 75 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 75 V C -1.046 174.719 176.094 -0.548 0.000 1.015 75 V CA -0.595 61.300 62.300 -0.676 0.000 0.834 75 V CB 0.999 32.170 31.823 -1.086 0.000 1.001 75 V HN 0.553 nan 8.190 nan 0.000 0.428 76 F N 2.123 121.940 119.950 -0.222 0.000 2.410 76 F HA 0.421 4.948 4.527 0.000 0.000 0.348 76 F C 1.036 176.706 175.800 -0.218 0.000 1.106 76 F CA -0.030 57.825 58.000 -0.243 0.000 1.163 76 F CB 1.381 40.192 39.000 -0.315 0.000 1.129 76 F HN 0.374 nan 8.300 nan 0.000 0.516 77 S N 3.737 119.410 115.700 -0.046 0.000 2.420 77 S HA 0.433 4.903 4.470 -0.000 0.000 0.313 77 S C -1.109 173.446 174.600 -0.075 0.000 1.079 77 S CA -0.563 57.724 58.200 0.145 0.000 1.104 77 S CB -0.093 63.228 63.200 0.202 0.000 0.969 77 S HN 0.352 nan 8.310 nan 0.000 0.471 78 Y N 3.391 123.838 120.300 0.245 0.000 2.360 78 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 78 Y C -2.202 173.777 175.900 0.132 0.000 1.039 78 Y CA -2.718 55.498 58.100 0.193 0.000 1.109 78 Y CB 1.010 39.625 38.460 0.258 0.000 1.201 78 Y HN 0.409 nan 8.280 nan 0.000 0.458 79 P HA 0.142 nan 4.420 nan 0.000 0.271 79 P C -0.685 176.691 177.300 0.127 0.000 1.226 79 P CA 0.098 63.291 63.100 0.156 0.000 0.765 79 P CB 0.940 32.715 31.700 0.125 0.000 0.835 80 A N 3.686 126.557 122.820 0.085 0.000 2.322 80 A HA 0.668 4.988 4.320 -0.000 0.000 0.269 80 A C 0.902 178.509 177.584 0.037 0.000 1.094 80 A CA 0.499 52.568 52.037 0.054 0.000 0.807 80 A CB -0.581 18.439 19.000 0.032 0.000 1.047 80 A HN 0.857 nan 8.150 nan 0.000 0.487 81 G N 0.437 109.249 108.800 0.021 0.000 2.782 81 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.228 81 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.228 81 G C -0.250 174.657 174.900 0.011 0.000 1.372 81 G CA 0.221 45.328 45.100 0.013 0.000 0.862 81 G HN 1.647 nan 8.290 nan 0.000 0.547 92 P HA 0.164 nan 4.420 nan 0.000 0.269 92 P C 0.032 177.378 177.300 0.078 0.000 1.215 92 P CA -0.280 62.815 63.100 -0.009 0.000 0.780 92 P CB 0.909 32.438 31.700 -0.285 0.000 0.898 93 L N 1.917 123.154 121.223 0.023 0.000 2.418 93 L HA 0.371 4.711 4.340 -0.000 0.000 0.265 93 L C 0.183 177.079 176.870 0.045 0.000 1.143 93 L CA -0.624 54.228 54.840 0.021 0.000 0.809 93 L CB 0.077 42.119 42.059 -0.027 0.000 1.124 93 L HN 0.591 nan 8.230 nan 0.000 0.456 94 Y N -0.037 120.147 120.300 -0.192 0.000 2.581 94 Y HA 0.696 5.246 4.550 -0.000 0.000 0.337 94 Y C -1.222 174.465 175.900 -0.354 0.000 1.108 94 Y CA -1.253 56.603 58.100 -0.407 0.000 1.033 94 Y CB 1.691 39.667 38.460 -0.806 0.000 1.318 94 Y HN 0.512 nan 8.280 nan 0.000 0.459 95 E N 1.887 121.854 120.200 -0.387 0.000 2.293 95 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 95 E C -1.780 174.676 176.600 -0.241 0.000 0.879 95 E CA -0.686 55.494 56.400 -0.367 0.000 0.756 95 E CB 1.443 30.991 29.700 -0.254 0.000 1.208 95 E HN 0.701 nan 8.360 nan 0.000 0.428 96 N N 0.868 119.470 118.700 -0.163 0.000 2.492 96 N HA 0.327 5.067 4.740 -0.000 0.000 0.289 96 N C -0.711 174.801 175.510 0.002 0.000 1.133 96 N CA -0.248 52.777 53.050 -0.043 0.000 0.961 96 N CB 1.520 40.029 38.487 0.036 0.000 1.186 96 N HN 0.597 nan 8.380 nan 0.000 0.493 97 S N 0.786 116.544 115.700 0.097 0.000 2.669 97 S HA 0.604 5.073 4.470 -0.000 0.000 0.270 97 S C -2.415 172.369 174.600 0.306 0.000 1.225 97 S CA -0.906 57.422 58.200 0.213 0.000 0.991 97 S CB 1.219 64.653 63.200 0.391 0.000 0.987 97 S HN 0.258 nan 8.310 nan 0.000 0.552 98 P HA 0.292 nan 4.420 nan 0.000 0.277 98 P C -0.475 176.988 177.300 0.272 0.000 1.276 98 P CA -0.610 62.660 63.100 0.284 0.000 0.788 98 P CB 0.313 32.194 31.700 0.301 0.000 1.114 99 E N -0.306 119.966 120.200 0.120 0.000 2.349 99 E HA 0.366 4.715 4.350 -0.000 0.000 0.265 99 E C -1.003 175.519 176.600 -0.130 0.000 1.064 99 E CA -0.090 56.318 56.400 0.013 0.000 0.886 99 E CB 0.560 30.256 29.700 -0.007 0.000 1.036 99 E HN 0.277 nan 8.360 nan 0.000 0.413 100 F N 0.528 120.207 119.950 -0.452 0.000 2.557 100 F HA 0.251 4.778 4.527 0.000 0.000 0.316 100 F C -0.948 174.712 175.800 -0.234 0.000 1.141 100 F CA -0.433 57.214 58.000 -0.587 0.000 0.922 100 F CB 2.021 40.109 39.000 -1.520 0.000 1.194 100 F HN 0.155 nan 8.300 nan 0.000 0.443 101 T N 7.943 122.092 114.554 -0.676 0.000 3.155 101 T HA 0.225 4.574 4.350 -0.000 0.000 0.384 101 T C -2.075 172.311 174.700 -0.523 0.000 1.351 101 T CA -1.187 60.696 62.100 -0.362 0.000 1.198 101 T CB 1.213 69.950 68.868 -0.217 0.000 1.106 101 T HN 0.319 nan 8.240 nan 0.000 0.564 102 P HA -0.253 nan 4.420 nan 0.000 0.221 102 P C 1.075 178.497 177.300 0.204 0.000 1.160 102 P CA 1.280 64.415 63.100 0.057 0.000 0.933 102 P CB 0.017 31.950 31.700 0.388 0.000 0.793 103 Y N -0.688 119.693 120.300 0.135 0.000 2.384 103 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 103 Y C 1.784 177.751 175.900 0.112 0.000 1.152 103 Y CA 1.395 59.587 58.100 0.153 0.000 1.258 103 Y CB -0.509 37.955 38.460 0.007 0.000 0.979 103 Y HN -0.110 nan 8.280 nan 0.000 0.549 104 L N -0.830 120.485 121.223 0.154 0.000 2.766 104 L HA 0.173 4.513 4.340 -0.000 0.000 0.242 104 L C 0.777 177.623 176.870 -0.040 0.000 1.136 104 L CA 0.242 55.132 54.840 0.084 0.000 0.933 104 L CB 0.209 42.296 42.059 0.046 0.000 1.241 104 L HN 0.111 nan 8.230 nan 0.000 0.522 105 E N -1.609 118.504 120.200 -0.145 0.000 2.665 105 E HA 0.089 4.438 4.350 -0.000 0.000 0.225 105 E C 0.446 177.052 176.600 0.011 0.000 0.922 105 E CA -0.060 56.270 56.400 -0.116 0.000 1.242 105 E CB 0.753 30.308 29.700 -0.243 0.000 1.197 105 E HN -0.001 nan 8.360 nan 0.000 0.581 106 T N 2.256 116.813 114.554 0.005 0.000 2.870 106 T HA 0.098 4.448 4.350 -0.000 0.000 0.300 106 T C 0.111 174.788 174.700 -0.038 0.000 0.989 106 T CA -0.404 61.734 62.100 0.063 0.000 1.139 106 T CB 0.192 68.989 68.868 -0.119 0.000 0.920 106 T HN -0.015 nan 8.240 nan 0.000 0.537 107 N N 4.120 122.823 118.700 0.005 0.000 2.479 107 N HA 0.166 4.906 4.740 -0.000 0.000 0.257 107 N C -0.364 175.098 175.510 -0.081 0.000 1.232 107 N CA -0.107 52.929 53.050 -0.024 0.000 0.920 107 N CB 0.442 38.938 38.487 0.015 0.000 1.105 107 N HN 0.560 nan 8.380 nan 0.000 0.444 108 L N 1.288 122.455 121.223 -0.093 0.000 2.257 108 L HA 0.333 4.673 4.340 -0.000 0.000 0.290 108 L C 1.373 178.216 176.870 -0.046 0.000 1.044 108 L CA -0.751 54.019 54.840 -0.117 0.000 0.810 108 L CB 0.744 42.702 42.059 -0.169 0.000 1.193 108 L HN 0.537 nan 8.230 nan 0.000 0.425 109 G N 2.508 111.293 108.800 -0.026 0.000 2.559 109 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.235 109 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.235 109 G C -0.123 174.793 174.900 0.027 0.000 1.266 109 G CA -0.283 44.822 45.100 0.008 0.000 0.847 109 G HN 0.696 nan 8.290 nan 0.000 0.583 110 Q N 1.378 121.198 119.800 0.034 0.000 2.263 110 Q HA 0.073 4.413 4.340 -0.000 0.000 0.289 110 Q C -1.893 174.142 176.000 0.060 0.000 1.061 110 Q CA -0.967 54.865 55.803 0.049 0.000 0.927 110 Q CB 0.475 29.240 28.738 0.044 0.000 1.154 110 Q HN 0.223 nan 8.270 nan 0.000 0.378 111 P HA 0.140 nan 4.420 nan 0.000 0.273 111 P C -1.357 175.969 177.300 0.044 0.000 1.250 111 P CA -0.106 63.042 63.100 0.081 0.000 0.793 111 P CB 0.807 32.579 31.700 0.120 0.000 1.011 112 T N 0.350 114.910 114.554 0.010 0.000 3.172 112 T HA 0.382 4.732 4.350 -0.000 0.000 0.320 112 T C -0.131 174.558 174.700 -0.017 0.000 1.085 112 T CA -0.476 61.630 62.100 0.009 0.000 1.052 112 T CB 0.453 69.329 68.868 0.015 0.000 1.107 112 T HN 0.172 nan 8.240 nan 0.000 0.458 113 I N 3.277 123.847 120.570 -0.000 0.000 2.494 113 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 113 I C 1.860 177.995 176.117 0.029 0.000 1.106 113 I CA 0.048 61.346 61.300 -0.003 0.000 1.369 113 I CB 0.928 38.946 38.000 0.029 0.000 1.410 113 I HN 0.810 nan 8.210 nan 0.000 0.523 114 Q N 4.964 124.769 119.800 0.009 0.000 2.172 114 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 114 Q C -0.102 175.910 176.000 0.019 0.000 0.964 114 Q CA 0.930 56.739 55.803 0.010 0.000 0.855 114 Q CB 0.415 29.151 28.738 -0.003 0.000 0.918 114 Q HN 0.907 nan 8.270 nan 0.000 0.444 115 S N -1.768 113.966 115.700 0.058 0.000 2.701 115 S HA 0.444 4.914 4.470 -0.000 0.000 0.267 115 S C -1.509 173.193 174.600 0.168 0.000 1.034 115 S CA -0.649 57.569 58.200 0.030 0.000 0.867 115 S CB 0.374 63.563 63.200 -0.018 0.000 1.123 115 S HN 0.478 nan 8.310 nan 0.000 0.470 116 F N -1.042 118.856 119.950 -0.087 0.000 2.688 116 F HA 0.764 5.291 4.527 0.000 0.000 0.332 116 F C -1.400 174.345 175.800 -0.091 0.000 1.131 116 F CA -0.577 57.353 58.000 -0.117 0.000 1.113 116 F CB 1.141 40.015 39.000 -0.210 0.000 1.359 116 F HN 0.841 nan 8.300 nan 0.000 0.551 117 E N 4.795 125.064 120.200 0.115 0.000 2.263 117 E HA 0.258 4.608 4.350 -0.000 0.000 0.268 117 E C -1.415 175.211 176.600 0.044 0.000 0.884 117 E CA -0.541 55.888 56.400 0.049 0.000 0.766 117 E CB 2.103 31.793 29.700 -0.017 0.000 1.196 117 E HN 0.916 nan 8.360 nan 0.000 0.416 118 Q N 1.664 121.490 119.800 0.043 0.000 2.304 118 Q HA 0.068 4.408 4.340 -0.000 0.000 0.315 118 Q C -0.132 175.865 176.000 -0.004 0.000 1.075 118 Q CA 0.453 56.262 55.803 0.011 0.000 0.988 118 Q CB 0.692 29.435 28.738 0.009 0.000 1.146 118 Q HN 0.310 nan 8.270 nan 0.000 0.383 119 V N 3.259 123.163 119.914 -0.016 0.000 2.271 119 V HA 0.390 4.510 4.120 -0.000 0.000 0.259 119 V C 0.683 176.765 176.094 -0.019 0.000 1.030 119 V CA 0.570 62.861 62.300 -0.016 0.000 0.957 119 V CB -0.125 31.687 31.823 -0.018 0.000 1.186 119 V HN 1.097 nan 8.190 nan 0.000 0.471 120 G N 3.234 112.025 108.800 -0.015 0.000 2.503 120 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 120 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 120 G C 0.627 175.517 174.900 -0.018 0.000 1.179 120 G CA 0.049 45.141 45.100 -0.014 0.000 0.944 120 G HN 0.453 nan 8.290 nan 0.000 0.580 121 T N 2.171 116.714 114.554 -0.019 0.000 3.308 121 T HA 0.279 4.629 4.350 -0.000 0.000 0.255 121 T C 0.809 175.484 174.700 -0.041 0.000 1.162 121 T CA 1.814 63.900 62.100 -0.022 0.000 1.031 121 T CB -0.320 68.540 68.868 -0.014 0.000 0.973 121 T HN 0.610 nan 8.240 nan 0.000 0.544 122 K N 0.046 120.415 120.400 -0.051 0.000 2.372 122 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 122 K C -1.293 175.253 176.600 -0.090 0.000 1.055 122 K CA -1.006 55.232 56.287 -0.082 0.000 0.879 122 K CB 2.279 34.737 32.500 -0.070 0.000 1.384 122 K HN -0.249 nan 8.250 nan 0.000 0.465 123 V N 1.751 121.581 119.914 -0.140 0.000 2.276 123 V HA 0.123 4.243 4.120 -0.000 0.000 0.268 123 V C -0.317 175.679 176.094 -0.162 0.000 1.032 123 V CA -0.834 61.380 62.300 -0.143 0.000 0.810 123 V CB 0.505 32.181 31.823 -0.244 0.000 1.060 123 V HN 0.740 nan 8.190 nan 0.000 0.446 124 N N 3.642 122.296 118.700 -0.076 0.000 2.394 124 N HA 0.059 4.799 4.740 -0.000 0.000 0.282 124 N C -0.256 175.208 175.510 -0.077 0.000 1.351 124 N CA -0.174 52.840 53.050 -0.059 0.000 0.936 124 N CB 0.563 39.041 38.487 -0.016 0.000 1.274 124 N HN 0.415 nan 8.380 nan 0.000 0.489 125 V N 2.934 122.741 119.914 -0.178 0.000 2.863 125 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 125 V C 0.537 176.616 176.094 -0.025 0.000 1.061 125 V CA -0.207 61.927 62.300 -0.277 0.000 1.024 125 V CB 1.835 33.225 31.823 -0.721 0.000 1.049 125 V HN 0.623 nan 8.190 nan 0.000 0.471 126 T N 1.653 116.194 114.554 -0.020 0.000 2.982 126 T HA 0.496 4.846 4.350 -0.000 0.000 0.321 126 T C -1.021 173.666 174.700 -0.022 0.000 1.229 126 T CA -0.366 61.752 62.100 0.030 0.000 1.044 126 T CB 1.852 70.733 68.868 0.021 0.000 1.184 126 T HN 0.382 nan 8.240 nan 0.000 0.477 127 V N 2.087 121.959 119.914 -0.070 0.000 2.547 127 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 127 V C 0.521 176.543 176.094 -0.121 0.000 1.040 127 V CA -0.953 61.238 62.300 -0.183 0.000 0.913 127 V CB 1.669 33.166 31.823 -0.542 0.000 0.992 127 V HN 0.888 nan 8.190 nan 0.000 0.449 128 E N 2.340 122.494 120.200 -0.077 0.000 2.376 128 E HA -0.030 4.320 4.350 -0.000 0.000 0.266 128 E C -0.588 176.013 176.600 0.002 0.000 1.009 128 E CA -0.317 56.069 56.400 -0.022 0.000 0.902 128 E CB 0.637 30.335 29.700 -0.004 0.000 0.972 128 E HN 0.716 nan 8.360 nan 0.000 0.439 129 D N 4.685 125.104 120.400 0.031 0.000 2.845 129 D HA 0.038 4.678 4.640 -0.000 0.000 0.235 129 D C -0.338 176.014 176.300 0.087 0.000 1.158 129 D CA -0.201 53.846 54.000 0.077 0.000 0.990 129 D CB -0.471 40.375 40.800 0.078 0.000 1.094 129 D HN 0.450 nan 8.370 nan 0.000 0.486 130 E N 0.901 121.154 120.200 0.089 0.000 3.120 130 E HA -0.222 4.128 4.350 -0.000 0.000 0.292 130 E C 0.252 176.915 176.600 0.104 0.000 0.914 130 E CA 0.775 57.228 56.400 0.087 0.000 0.988 130 E CB 0.453 30.213 29.700 0.101 0.000 0.994 130 E HN 0.454 nan 8.360 nan 0.000 0.493 131 R N 1.039 121.589 120.500 0.083 0.000 2.536 131 R HA 0.633 4.973 4.340 -0.000 0.000 0.279 131 R C -0.838 175.549 176.300 0.146 0.000 1.001 131 R CA -0.521 55.636 56.100 0.096 0.000 1.027 131 R CB 1.459 31.767 30.300 0.013 0.000 1.096 131 R HN 0.416 nan 8.270 nan 0.000 0.502 132 T N 0.132 114.824 114.554 0.230 0.000 2.907 132 T HA 0.301 4.651 4.350 -0.000 0.000 0.292 132 T C 1.068 176.030 174.700 0.437 0.000 1.043 132 T CA -1.117 61.171 62.100 0.313 0.000 1.003 132 T CB 1.323 70.432 68.868 0.402 0.000 1.084 132 T HN 0.536 nan 8.240 nan 0.000 0.483 133 L N 0.678 122.149 121.223 0.412 0.000 2.261 133 L HA 0.002 4.342 4.340 -0.000 0.000 0.216 133 L C 0.973 177.947 176.870 0.174 0.000 1.114 133 L CA 0.396 55.511 54.840 0.458 0.000 0.777 133 L CB -0.574 41.667 42.059 0.303 0.000 0.910 133 L HN 0.519 nan 8.230 nan 0.000 0.440 134 V N 1.188 121.160 119.914 0.096 0.000 2.584 134 V HA -0.139 3.981 4.120 -0.000 0.000 0.303 134 V C 0.740 176.740 176.094 -0.157 0.000 1.035 134 V CA 0.560 62.793 62.300 -0.111 0.000 1.172 134 V CB 0.178 31.883 31.823 -0.197 0.000 0.896 134 V HN 0.336 nan 8.190 nan 0.000 0.486 135 R N 5.287 125.634 120.500 -0.254 0.000 2.407 135 R HA 0.370 4.710 4.340 -0.000 0.000 0.298 135 R C -0.061 176.125 176.300 -0.190 0.000 1.166 135 R CA -0.678 55.224 56.100 -0.330 0.000 1.006 135 R CB 0.590 30.552 30.300 -0.564 0.000 1.145 135 R HN 0.821 nan 8.270 nan 0.000 0.538 136 R N 4.257 124.685 120.500 -0.120 0.000 2.357 136 R HA 0.181 4.521 4.340 -0.000 0.000 0.296 136 R C -0.287 175.975 176.300 -0.064 0.000 1.052 136 R CA -0.033 56.020 56.100 -0.078 0.000 0.988 136 R CB 0.516 30.787 30.300 -0.047 0.000 1.025 136 R HN 0.774 nan 8.270 nan 0.000 0.469 137 N N 2.281 120.948 118.700 -0.055 0.000 1.279 137 N HA -0.281 4.459 4.740 -0.000 0.000 0.104 137 N C -0.702 174.775 175.510 -0.055 0.000 0.824 137 N CA 1.411 54.437 53.050 -0.040 0.000 0.843 137 N CB -0.785 37.691 38.487 -0.020 0.000 0.916 137 N HN 0.783 nan 8.380 nan 0.000 0.671 138 N N 0.461 119.142 118.700 -0.032 0.000 2.455 138 N HA 0.186 4.926 4.740 -0.000 0.000 0.258 138 N C -0.594 174.911 175.510 -0.008 0.000 1.158 138 N CA 0.327 53.357 53.050 -0.033 0.000 0.893 138 N CB 0.230 38.714 38.487 -0.005 0.000 1.173 138 N HN 0.313 nan 8.380 nan 0.000 0.503 139 T N 0.188 114.726 114.554 -0.026 0.000 2.893 139 T HA 0.444 4.794 4.350 -0.000 0.000 0.291 139 T C -0.637 174.072 174.700 0.016 0.000 1.028 139 T CA -0.454 61.678 62.100 0.053 0.000 0.995 139 T CB 1.179 70.083 68.868 0.061 0.000 1.051 139 T HN -0.093 nan 8.240 nan 0.000 0.470 140 F N 2.693 122.654 119.950 0.019 0.000 2.411 140 F HA 0.447 4.974 4.527 -0.000 0.000 0.355 140 F C 0.448 176.266 175.800 0.030 0.000 1.117 140 F CA -0.837 57.178 58.000 0.024 0.000 1.139 140 F CB 0.372 39.394 39.000 0.036 0.000 1.120 140 F HN 0.226 nan 8.300 nan 0.000 0.493 141 L N 2.866 124.193 121.223 0.174 0.000 2.418 141 L HA 0.363 4.703 4.340 -0.000 0.000 0.265 141 L C 0.755 177.727 176.870 0.170 0.000 1.143 141 L CA -0.606 54.311 54.840 0.129 0.000 0.809 141 L CB 0.820 42.914 42.059 0.059 0.000 1.124 141 L HN 0.677 nan 8.230 nan 0.000 0.456 142 S N 0.982 116.773 115.700 0.151 0.000 2.661 142 S HA 0.173 4.642 4.470 -0.000 0.000 0.265 142 S C 0.848 175.577 174.600 0.215 0.000 1.225 142 S CA -0.602 57.699 58.200 0.168 0.000 0.986 142 S CB 0.840 64.122 63.200 0.136 0.000 1.008 142 S HN 0.532 nan 8.310 nan 0.000 0.565 143 L N 0.861 122.223 121.223 0.232 0.000 1.989 143 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 143 L C 2.746 179.807 176.870 0.318 0.000 1.071 143 L CA 2.090 57.110 54.840 0.300 0.000 0.749 143 L CB -1.164 41.017 42.059 0.204 0.000 0.890 143 L HN 0.902 nan 8.230 nan 0.000 0.431 144 R N -0.271 120.364 120.500 0.223 0.000 2.193 144 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 144 R C 1.631 178.036 176.300 0.176 0.000 1.110 144 R CA 1.432 57.648 56.100 0.193 0.000 0.988 144 R CB -0.573 29.822 30.300 0.157 0.000 0.871 144 R HN 0.434 nan 8.270 nan 0.000 0.458 145 D N -1.022 119.474 120.400 0.160 0.000 2.194 145 D HA -0.055 4.584 4.640 -0.000 0.000 0.204 145 D C 1.651 178.010 176.300 0.097 0.000 0.964 145 D CA 0.984 55.051 54.000 0.112 0.000 0.846 145 D CB 0.104 40.961 40.800 0.094 0.000 0.962 145 D HN 0.088 nan 8.370 nan 0.000 0.490 146 V N 0.005 119.996 119.914 0.130 0.000 2.446 146 V HA -0.114 4.006 4.120 -0.000 0.000 0.244 146 V C 1.698 177.758 176.094 -0.057 0.000 1.039 146 V CA 1.166 63.464 62.300 -0.003 0.000 1.045 146 V CB -0.320 31.462 31.823 -0.068 0.000 0.681 146 V HN 0.066 nan 8.190 nan 0.000 0.459 147 F N 0.125 120.120 119.950 0.075 0.000 2.619 147 F HA 0.491 5.017 4.527 -0.000 0.000 0.293 147 F C 1.779 177.641 175.800 0.104 0.000 1.119 147 F CA 0.597 58.647 58.000 0.083 0.000 1.445 147 F CB -0.670 38.309 39.000 -0.035 0.000 1.119 147 F HN 0.272 nan 8.300 nan 0.000 0.573 148 G N 0.957 109.895 108.800 0.230 0.000 2.564 148 G HA2 -0.438 3.521 3.960 -0.000 0.000 0.273 148 G HA3 -0.438 3.521 3.960 -0.000 0.000 0.273 148 G C 1.015 175.985 174.900 0.117 0.000 1.242 148 G CA 0.393 45.579 45.100 0.145 0.000 0.951 148 G HN 0.346 nan 8.290 nan 0.000 0.564 149 K N 0.621 121.072 120.400 0.084 0.000 2.574 149 K HA -0.045 4.274 4.320 -0.000 0.000 0.193 149 K C 1.109 177.744 176.600 0.059 0.000 1.035 149 K CA 1.325 57.642 56.287 0.051 0.000 0.982 149 K CB -0.156 32.365 32.500 0.036 0.000 0.795 149 K HN 0.389 nan 8.250 nan 0.000 0.491 150 D N 1.076 121.549 120.400 0.121 0.000 2.881 150 D HA 0.049 4.689 4.640 -0.000 0.000 0.240 150 D C -1.392 174.964 176.300 0.092 0.000 1.249 150 D CA -0.150 53.941 54.000 0.153 0.000 0.839 150 D CB -0.073 40.907 40.800 0.300 0.000 1.042 150 D HN 0.107 nan 8.370 nan 0.000 0.475 151 L N 1.054 122.258 121.223 -0.030 0.000 2.661 151 L HA 0.423 4.763 4.340 -0.000 0.000 0.263 151 L C -1.872 174.845 176.870 -0.255 0.000 0.956 151 L CA -0.533 54.178 54.840 -0.214 0.000 0.918 151 L CB 1.291 43.191 42.059 -0.265 0.000 1.280 151 L HN -0.097 nan 8.230 nan 0.000 0.416 152 I N 4.392 124.804 120.570 -0.263 0.000 2.493 152 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 152 I C -1.096 174.868 176.117 -0.255 0.000 0.998 152 I CA -0.761 60.428 61.300 -0.185 0.000 1.137 152 I CB 1.914 39.867 38.000 -0.079 0.000 1.310 152 I HN 0.531 nan 8.210 nan 0.000 0.445 153 Y N 2.591 122.896 120.300 0.009 0.000 2.335 153 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 153 Y C 0.388 176.396 175.900 0.180 0.000 0.977 153 Y CA -0.572 57.590 58.100 0.105 0.000 1.114 153 Y CB 2.000 40.565 38.460 0.175 0.000 1.182 153 Y HN 0.344 nan 8.280 nan 0.000 0.463 154 T N 5.683 120.412 114.554 0.292 0.000 2.756 154 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 154 T C -1.018 173.700 174.700 0.030 0.000 0.985 154 T CA -0.477 61.691 62.100 0.114 0.000 0.955 154 T CB 0.159 69.020 68.868 -0.012 0.000 0.930 154 T HN 0.389 nan 8.240 nan 0.000 0.451 155 L N 5.294 126.508 121.223 -0.015 0.000 2.272 155 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 155 L C -1.566 175.194 176.870 -0.182 0.000 1.032 155 L CA -0.562 54.170 54.840 -0.181 0.000 0.810 155 L CB 0.188 41.884 42.059 -0.606 0.000 1.205 155 L HN 0.506 nan 8.230 nan 0.000 0.422 156 Y N 5.759 126.171 120.300 0.187 0.000 2.330 156 Y HA 0.588 5.138 4.550 -0.001 0.000 0.336 156 Y C -0.435 175.715 175.900 0.416 0.000 1.036 156 Y CA -0.160 58.087 58.100 0.245 0.000 1.125 156 Y CB 1.161 39.804 38.460 0.305 0.000 1.194 156 Y HN 0.647 nan 8.280 nan 0.000 0.469 157 Y N -0.216 120.370 120.300 0.477 0.000 2.638 157 Y HA 0.867 5.417 4.550 0.000 0.000 0.339 157 Y C -1.500 174.678 175.900 0.463 0.000 1.084 157 Y CA -2.460 55.793 58.100 0.255 0.000 1.068 157 Y CB 1.654 40.295 38.460 0.302 0.000 1.294 157 Y HN 0.643 nan 8.280 nan 0.000 0.480 158 W N 0.035 121.472 121.300 0.229 0.000 3.338 158 W HA 0.482 5.142 4.660 0.000 0.000 0.299 158 W C -2.308 174.111 176.519 -0.165 0.000 1.226 158 W CA -1.703 55.666 57.345 0.040 0.000 1.183 158 W CB 0.623 30.056 29.460 -0.044 0.000 1.360 158 W HN 0.718 nan 8.180 nan 0.000 0.569 159 K N 1.478 121.754 120.400 -0.207 0.000 2.262 159 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 159 K C 1.002 177.498 176.600 -0.173 0.000 1.066 159 K CA 0.282 56.218 56.287 -0.585 0.000 0.901 159 K CB 1.789 33.698 32.500 -0.985 0.000 1.089 159 K HN 0.732 nan 8.250 nan 0.000 0.476 160 S N 3.104 118.704 115.700 -0.167 0.000 2.461 160 S HA -0.376 4.094 4.470 -0.000 0.000 0.266 160 S C 1.657 176.250 174.600 -0.011 0.000 1.138 160 S CA 2.132 60.312 58.200 -0.032 0.000 1.146 160 S CB -1.089 62.060 63.200 -0.084 0.000 1.042 160 S HN 0.752 nan 8.310 nan 0.000 0.448 161 S N 1.567 117.227 115.700 -0.065 0.000 2.393 161 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 161 S C 1.377 175.965 174.600 -0.021 0.000 1.061 161 S CA 1.502 59.675 58.200 -0.045 0.000 1.129 161 S CB -0.703 62.457 63.200 -0.066 0.000 1.011 161 S HN 0.711 nan 8.310 nan 0.000 0.436 162 S N -0.752 114.939 115.700 -0.015 0.000 2.767 162 S HA 0.462 4.931 4.470 -0.000 0.000 0.300 162 S C 1.071 175.665 174.600 -0.009 0.000 1.123 162 S CA -0.273 57.922 58.200 -0.009 0.000 0.992 162 S CB 1.405 64.597 63.200 -0.014 0.000 1.138 162 S HN 0.373 nan 8.310 nan 0.000 0.550 163 S N 0.245 115.915 115.700 -0.050 0.000 2.492 163 S HA 0.263 4.733 4.470 -0.000 0.000 0.218 163 S C 0.953 175.460 174.600 -0.156 0.000 1.016 163 S CA -0.021 58.111 58.200 -0.114 0.000 0.916 163 S CB -0.257 62.884 63.200 -0.098 0.000 0.791 163 S HN 0.825 nan 8.310 nan 0.000 0.513 164 G N 2.102 110.850 108.800 -0.087 0.000 2.349 164 G HA2 0.431 4.391 3.960 -0.000 0.000 0.281 164 G HA3 0.431 4.391 3.960 -0.000 0.000 0.281 164 G C -0.217 174.656 174.900 -0.044 0.000 1.182 164 G CA -0.521 44.533 45.100 -0.077 0.000 0.899 164 G HN 0.244 nan 8.290 nan 0.000 0.455 165 K N 1.276 121.629 120.400 -0.079 0.000 2.440 165 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 165 K C 0.223 176.823 176.600 -0.000 0.000 1.044 165 K CA -0.271 56.022 56.287 0.011 0.000 0.962 165 K CB 0.755 33.221 32.500 -0.056 0.000 1.269 165 K HN 0.386 nan 8.250 nan 0.000 0.505 166 K N -0.173 120.179 120.400 -0.080 0.000 2.556 166 K HA 0.382 4.701 4.320 -0.000 0.000 0.274 166 K C -1.340 175.019 176.600 -0.401 0.000 0.966 166 K CA -0.732 55.385 56.287 -0.284 0.000 0.865 166 K CB 2.438 34.662 32.500 -0.459 0.000 1.444 166 K HN 0.498 nan 8.250 nan 0.000 0.433 167 T N 0.360 114.744 114.554 -0.283 0.000 2.906 167 T HA 0.786 5.136 4.350 -0.000 0.000 0.295 167 T C -1.565 173.116 174.700 -0.033 0.000 1.075 167 T CA -0.787 61.181 62.100 -0.220 0.000 1.005 167 T CB 1.915 70.671 68.868 -0.187 0.000 1.136 167 T HN 0.684 nan 8.240 nan 0.000 0.498 168 A N 1.886 124.741 122.820 0.058 0.000 2.540 168 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 168 A C -1.101 176.641 177.584 0.263 0.000 1.056 168 A CA -0.817 51.347 52.037 0.212 0.000 0.700 168 A CB 1.580 20.809 19.000 0.382 0.000 1.280 168 A HN 0.700 nan 8.150 nan 0.000 0.398 169 K N 0.430 120.935 120.400 0.175 0.000 2.156 169 K HA 0.810 5.130 4.320 -0.000 0.000 0.250 169 K C -0.886 175.709 176.600 -0.008 0.000 0.955 169 K CA -0.232 56.123 56.287 0.114 0.000 0.855 169 K CB 1.820 34.345 32.500 0.042 0.000 1.101 169 K HN 0.751 nan 8.250 nan 0.000 0.434 170 T N 1.116 115.602 114.554 -0.113 0.000 3.012 170 T HA 0.222 4.571 4.350 -0.000 0.000 0.330 170 T C -1.411 173.202 174.700 -0.145 0.000 1.321 170 T CA -0.836 61.087 62.100 -0.294 0.000 1.067 170 T CB 0.598 68.920 68.868 -0.910 0.000 1.235 170 T HN 0.799 nan 8.240 nan 0.000 0.479 171 N N 1.907 120.540 118.700 -0.111 0.000 2.480 171 N HA 0.233 4.973 4.740 -0.000 0.000 0.281 171 N C 0.132 175.626 175.510 -0.026 0.000 1.381 171 N CA -0.411 52.604 53.050 -0.058 0.000 0.903 171 N CB 0.447 38.907 38.487 -0.045 0.000 1.274 171 N HN 0.688 nan 8.380 nan 0.000 0.505 172 T N -2.251 112.283 114.554 -0.032 0.000 2.544 172 T HA 0.400 4.750 4.350 -0.000 0.000 0.244 172 T C 0.031 174.750 174.700 0.032 0.000 0.829 172 T CA -0.471 61.626 62.100 -0.006 0.000 1.210 172 T CB 0.421 69.255 68.868 -0.057 0.000 1.487 172 T HN -0.046 nan 8.240 nan 0.000 0.488 173 N N 0.950 119.636 118.700 -0.024 0.000 2.171 173 N HA 0.230 4.970 4.740 -0.000 0.000 0.212 173 N C -0.406 175.054 175.510 -0.084 0.000 1.184 173 N CA -0.364 52.659 53.050 -0.045 0.000 0.888 173 N CB 0.844 39.327 38.487 -0.007 0.000 1.038 173 N HN 0.756 nan 8.380 nan 0.000 0.517 174 E N -0.149 119.963 120.200 -0.147 0.000 2.369 174 E HA 0.434 4.783 4.350 -0.000 0.000 0.270 174 E C -1.324 175.166 176.600 -0.182 0.000 0.909 174 E CA -0.713 55.661 56.400 -0.043 0.000 0.775 174 E CB 1.434 31.124 29.700 -0.017 0.000 1.270 174 E HN -0.212 nan 8.360 nan 0.000 0.445 175 F N 0.596 120.473 119.950 -0.122 0.000 2.579 175 F HA 0.485 5.012 4.527 -0.000 0.000 0.324 175 F C -0.437 175.272 175.800 -0.152 0.000 1.058 175 F CA -1.232 56.692 58.000 -0.126 0.000 0.944 175 F CB 1.534 40.435 39.000 -0.164 0.000 1.245 175 F HN 0.299 nan 8.300 nan 0.000 0.477 176 L N 3.627 124.882 121.223 0.053 0.000 2.488 176 L HA 0.448 4.788 4.340 -0.000 0.000 0.250 176 L C -0.535 176.302 176.870 -0.055 0.000 1.280 176 L CA -0.364 54.459 54.840 -0.029 0.000 0.929 176 L CB 0.634 42.679 42.059 -0.024 0.000 1.200 176 L HN 0.519 nan 8.230 nan 0.000 0.495 177 I N -1.669 118.815 120.570 -0.143 0.000 2.342 177 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 177 I C 0.098 176.081 176.117 -0.223 0.000 1.010 177 I CA -0.094 61.078 61.300 -0.213 0.000 1.308 177 I CB 0.776 38.471 38.000 -0.508 0.000 1.400 177 I HN 0.233 nan 8.210 nan 0.000 0.488 178 D N 5.963 126.283 120.400 -0.134 0.000 2.368 178 D HA 0.392 5.032 4.640 -0.000 0.000 0.240 178 D C -0.048 176.130 176.300 -0.204 0.000 1.169 178 D CA 0.259 54.188 54.000 -0.119 0.000 0.906 178 D CB 2.064 42.840 40.800 -0.039 0.000 1.187 178 D HN 0.566 nan 8.370 nan 0.000 0.435 179 V N -2.063 117.718 119.914 -0.223 0.000 3.216 179 V HA 0.374 4.494 4.120 -0.000 0.000 0.302 179 V C -1.106 174.912 176.094 -0.127 0.000 1.286 179 V CA -1.143 60.914 62.300 -0.406 0.000 1.048 179 V CB 2.274 33.617 31.823 -0.800 0.000 1.081 179 V HN 0.236 nan 8.190 nan 0.000 0.442 180 D N 1.832 122.283 120.400 0.085 0.000 2.351 180 D HA 0.207 4.846 4.640 -0.000 0.000 0.251 180 D C 0.050 176.430 176.300 0.132 0.000 1.137 180 D CA -0.014 54.088 54.000 0.170 0.000 0.879 180 D CB 1.470 42.423 40.800 0.256 0.000 1.181 180 D HN 0.754 nan 8.370 nan 0.000 0.448 181 K N 1.160 121.606 120.400 0.077 0.000 2.440 181 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 181 K C 0.524 177.169 176.600 0.074 0.000 1.082 181 K CA 0.371 56.693 56.287 0.058 0.000 1.135 181 K CB -0.117 32.408 32.500 0.041 0.000 0.864 181 K HN 0.677 nan 8.250 nan 0.000 0.479 182 G N 3.839 112.683 108.800 0.073 0.000 2.381 182 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.281 182 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.281 182 G C -0.809 174.146 174.900 0.092 0.000 0.984 182 G CA 0.091 45.234 45.100 0.072 0.000 1.339 182 G HN 0.625 nan 8.290 nan 0.000 0.485 183 E N -0.133 120.152 120.200 0.142 0.000 2.392 183 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 183 E C -0.565 176.131 176.600 0.160 0.000 0.964 183 E CA -0.911 55.575 56.400 0.143 0.000 0.777 183 E CB 1.235 31.088 29.700 0.256 0.000 1.249 183 E HN 0.375 nan 8.360 nan 0.000 0.449 184 N N 1.750 120.455 118.700 0.009 0.000 2.419 184 N HA 0.246 4.986 4.740 -0.000 0.000 0.264 184 N C -1.323 174.082 175.510 -0.175 0.000 1.031 184 N CA -0.066 52.972 53.050 -0.020 0.000 0.951 184 N CB 0.474 38.926 38.487 -0.059 0.000 1.101 184 N HN 0.234 nan 8.380 nan 0.000 0.488 185 Y N 2.446 122.572 120.300 -0.290 0.000 2.331 185 Y HA 0.326 4.876 4.550 -0.000 0.000 0.334 185 Y C 0.239 175.464 175.900 -1.124 0.000 0.960 185 Y CA -0.679 57.075 58.100 -0.576 0.000 1.130 185 Y CB 1.030 39.187 38.460 -0.506 0.000 1.164 185 Y HN 0.449 nan 8.280 nan 0.000 0.458 186 c N 3.883 121.824 118.600 -1.098 0.000 2.422 186 c HA 0.642 5.212 4.570 -0.000 0.000 0.364 186 c C -0.239 172.868 174.090 -1.640 0.000 1.251 186 c CA -0.613 54.959 56.329 -1.262 0.000 2.441 186 c CB -0.295 41.567 42.510 -1.080 0.000 2.393 186 c HN 0.640 nan 8.230 nan 0.000 0.606 187 F N 0.154 119.755 119.950 -0.582 0.000 2.650 187 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 187 F C 0.186 175.863 175.800 -0.205 0.000 1.091 187 F CA -0.654 57.102 58.000 -0.408 0.000 0.962 187 F CB 1.332 40.115 39.000 -0.362 0.000 1.363 187 F HN 0.521 nan 8.300 nan 0.000 0.482 188 S N 0.547 116.366 115.700 0.198 0.000 2.579 188 S HA 0.613 5.083 4.470 -0.000 0.000 0.290 188 S C -2.350 172.394 174.600 0.240 0.000 1.123 188 S CA -0.588 57.762 58.200 0.250 0.000 0.894 188 S CB 1.281 64.740 63.200 0.432 0.000 1.095 188 S HN 1.035 nan 8.310 nan 0.000 0.450 189 V N 5.326 125.347 119.914 0.178 0.000 2.888 189 V HA 0.843 4.963 4.120 -0.000 0.000 0.309 189 V C -1.373 174.850 176.094 0.216 0.000 1.114 189 V CA -0.293 62.099 62.300 0.153 0.000 0.940 189 V CB 1.797 33.629 31.823 0.015 0.000 1.021 189 V HN 1.036 nan 8.190 nan 0.000 0.426 190 Q N 5.536 125.491 119.800 0.258 0.000 2.365 190 Q HA 0.877 5.217 4.340 -0.000 0.000 0.269 190 Q C -0.933 175.205 176.000 0.231 0.000 1.061 190 Q CA -0.708 55.236 55.803 0.235 0.000 0.816 190 Q CB 2.379 31.250 28.738 0.223 0.000 1.325 190 Q HN 1.180 nan 8.270 nan 0.000 0.446 191 A N 2.573 125.488 122.820 0.158 0.000 2.301 191 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 191 A C -0.726 176.807 177.584 -0.085 0.000 1.185 191 A CA -0.581 51.447 52.037 -0.015 0.000 0.830 191 A CB 1.080 20.038 19.000 -0.070 0.000 1.112 191 A HN 0.532 nan 8.150 nan 0.000 0.508 192 V N 4.448 124.268 119.914 -0.156 0.000 2.483 192 V HA 0.286 4.406 4.120 -0.000 0.000 0.297 192 V C -0.546 175.441 176.094 -0.178 0.000 1.027 192 V CA -0.527 61.703 62.300 -0.118 0.000 0.855 192 V CB 1.569 33.360 31.823 -0.053 0.000 0.995 192 V HN 0.728 nan 8.190 nan 0.000 0.424 193 I N 6.856 127.324 120.570 -0.171 0.000 2.301 193 I HA 0.275 4.444 4.170 -0.000 0.000 0.292 193 I C -1.596 174.504 176.117 -0.029 0.000 1.046 193 I CA -2.110 59.106 61.300 -0.140 0.000 1.282 193 I CB 1.414 39.333 38.000 -0.136 0.000 1.409 193 I HN 0.398 nan 8.210 nan 0.000 0.484 194 P HA -0.120 nan 4.420 nan 0.000 0.219 194 P C 1.832 179.159 177.300 0.044 0.000 1.150 194 P CA 0.947 64.056 63.100 0.015 0.000 0.814 194 P CB 0.368 32.075 31.700 0.012 0.000 0.787 195 S N -0.725 115.027 115.700 0.087 0.000 2.419 195 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 195 S C 1.136 175.790 174.600 0.089 0.000 1.019 195 S CA 0.694 58.954 58.200 0.101 0.000 0.982 195 S CB -0.643 62.657 63.200 0.167 0.000 0.789 195 S HN 0.004 nan 8.310 nan 0.000 0.490 196 R N 0.233 120.788 120.500 0.093 0.000 2.726 196 R HA 0.258 4.598 4.340 -0.000 0.000 0.272 196 R C 1.357 177.679 176.300 0.037 0.000 1.097 196 R CA 0.735 56.877 56.100 0.071 0.000 1.198 196 R CB 0.144 30.482 30.300 0.063 0.000 1.114 196 R HN 0.492 nan 8.270 nan 0.000 0.550 197 T N -3.572 110.998 114.554 0.027 0.000 3.043 197 T HA 0.158 4.508 4.350 -0.000 0.000 0.272 197 T C 1.080 175.788 174.700 0.013 0.000 0.990 197 T CA 0.194 62.304 62.100 0.017 0.000 0.897 197 T CB 0.198 69.073 68.868 0.012 0.000 1.111 197 T HN 0.447 nan 8.240 nan 0.000 0.529 198 V N -1.115 118.808 119.914 0.014 0.000 4.771 198 V HA 0.472 4.592 4.120 -0.000 0.000 0.148 198 V C 0.530 176.630 176.094 0.009 0.000 1.138 198 V CA -0.358 61.949 62.300 0.012 0.000 1.282 198 V CB -0.469 31.361 31.823 0.012 0.000 1.742 198 V HN 0.154 nan 8.190 nan 0.000 0.563 199 N N 1.380 120.083 118.700 0.006 0.000 3.105 199 N HA 0.170 4.910 4.740 -0.000 0.000 0.309 199 N C 1.202 176.700 175.510 -0.020 0.000 1.291 199 N CA -0.092 52.956 53.050 -0.003 0.000 1.153 199 N CB -0.122 38.362 38.487 -0.005 0.000 1.447 199 N HN 0.417 nan 8.380 nan 0.000 0.555 200 R N 0.001 120.493 120.500 -0.013 0.000 2.148 200 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 200 R C 0.223 176.497 176.300 -0.044 0.000 1.088 200 R CA 0.899 56.984 56.100 -0.025 0.000 0.985 200 R CB 0.057 30.353 30.300 -0.007 0.000 0.880 200 R HN 0.146 nan 8.270 nan 0.000 0.451 201 K N 0.415 120.800 120.400 -0.025 0.000 2.295 201 K HA 0.270 4.590 4.320 -0.000 0.000 0.239 201 K C -0.379 176.210 176.600 -0.017 0.000 0.991 201 K CA -0.587 55.690 56.287 -0.017 0.000 0.845 201 K CB 2.041 34.551 32.500 0.017 0.000 1.197 201 K HN -0.026 nan 8.250 nan 0.000 0.441 202 S N -1.031 114.669 115.700 -0.001 0.000 2.766 202 S HA 0.479 4.949 4.470 -0.000 0.000 0.307 202 S C -0.206 174.416 174.600 0.037 0.000 1.121 202 S CA -0.885 57.321 58.200 0.009 0.000 0.980 202 S CB 1.140 64.351 63.200 0.018 0.000 1.159 202 S HN 0.534 nan 8.310 nan 0.000 0.546 203 T N 0.969 115.547 114.554 0.039 0.000 2.868 203 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 203 T C -0.831 173.913 174.700 0.073 0.000 1.028 203 T CA -0.589 61.540 62.100 0.048 0.000 1.059 203 T CB -0.210 68.682 68.868 0.039 0.000 0.991 203 T HN 0.602 nan 8.240 nan 0.000 0.531 204 D N 1.726 122.174 120.400 0.080 0.000 2.350 204 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 204 D C 0.470 176.832 176.300 0.103 0.000 1.119 204 D CA -0.080 53.988 54.000 0.113 0.000 0.886 204 D CB 0.457 41.324 40.800 0.112 0.000 1.195 204 D HN 0.609 nan 8.370 nan 0.000 0.437 205 S N 1.716 117.484 115.700 0.113 0.000 2.560 205 S HA 0.236 4.705 4.470 -0.000 0.000 0.284 205 S C -2.409 172.250 174.600 0.097 0.000 1.327 205 S CA -1.343 56.912 58.200 0.092 0.000 1.055 205 S CB 0.376 63.624 63.200 0.080 0.000 0.868 205 S HN 0.135 nan 8.310 nan 0.000 0.506 206 P HA 0.039 nan 4.420 nan 0.000 0.258 206 P C -0.268 177.090 177.300 0.097 0.000 1.172 206 P CA -0.094 63.055 63.100 0.081 0.000 0.762 206 P CB 0.095 31.833 31.700 0.063 0.000 0.764 207 V N 4.441 124.423 119.914 0.113 0.000 2.928 207 V HA -0.086 4.034 4.120 -0.000 0.000 0.307 207 V C 0.904 177.041 176.094 0.071 0.000 1.105 207 V CA 0.899 63.264 62.300 0.108 0.000 1.223 207 V CB -0.193 31.721 31.823 0.151 0.000 0.930 207 V HN 0.574 nan 8.190 nan 0.000 0.499 208 E N 1.993 122.221 120.200 0.046 0.000 2.304 208 E HA 0.460 4.810 4.350 -0.000 0.000 0.277 208 E C -1.517 175.100 176.600 0.028 0.000 0.898 208 E CA -0.594 55.866 56.400 0.100 0.000 0.764 208 E CB 1.957 31.802 29.700 0.241 0.000 1.216 208 E HN 0.703 nan 8.360 nan 0.000 0.419 209 c N 2.454 121.068 118.600 0.022 0.000 2.595 209 c HA 0.561 5.130 4.570 -0.000 0.000 0.338 209 c C 0.857 175.013 174.090 0.110 0.000 1.219 209 c CA -0.632 55.649 56.329 -0.080 0.000 1.811 209 c CB 1.094 43.520 42.510 -0.140 0.000 2.313 209 c HN 0.774 nan 8.230 nan 0.000 0.499 210 M N 0.681 120.331 119.600 0.083 0.000 2.315 210 M HA 0.417 4.897 4.480 -0.000 0.000 0.213 210 M C 0.914 177.276 176.300 0.103 0.000 0.751 210 M CA 0.180 55.613 55.300 0.222 0.000 1.861 210 M CB 0.109 32.891 32.600 0.303 0.000 1.113 210 M HN 0.946 nan 8.290 nan 0.000 0.902 211 G N 0.000 108.864 108.800 0.107 0.000 5.446 211 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 211 G CA 0.000 45.139 45.100 0.064 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925