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 1dt5_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.700 176.600 0.167 0.000 1.382 1 E CA 0.000 56.475 56.400 0.125 0.000 0.976 1 E CB 0.000 29.779 29.700 0.132 0.000 0.812 2 V N -0.295 119.730 119.914 0.185 0.000 2.864 2 V HA 0.792 4.912 4.120 0.000 0.000 0.314 2 V C 0.636 176.796 176.094 0.109 0.000 1.073 2 V CA -0.449 61.964 62.300 0.190 0.000 0.956 2 V CB 1.838 33.818 31.823 0.262 0.000 1.023 2 V HN 0.184 nan 8.190 nan 0.000 0.435 3 S N 1.671 117.414 115.700 0.071 0.000 2.572 3 S HA 0.054 4.524 4.470 0.000 0.000 0.267 3 S C 0.940 175.565 174.600 0.041 0.000 1.361 3 S CA 0.989 59.212 58.200 0.037 0.000 1.009 3 S CB 0.844 64.056 63.200 0.020 0.000 0.888 3 S HN 1.093 nan 8.310 nan 0.000 0.553 4 Q N 0.701 120.517 119.800 0.026 0.000 2.172 4 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 4 Q C 1.570 177.611 176.000 0.069 0.000 0.964 4 Q CA 2.281 58.115 55.803 0.052 0.000 0.855 4 Q CB -0.694 28.047 28.738 0.006 0.000 0.918 4 Q HN 0.971 nan 8.270 nan 0.000 0.444 5 D N -1.085 119.317 120.400 0.004 0.000 2.117 5 D HA -0.179 4.461 4.640 0.000 0.000 0.197 5 D C 1.623 177.854 176.300 -0.116 0.000 0.987 5 D CA 1.096 55.072 54.000 -0.040 0.000 0.829 5 D CB -0.112 40.663 40.800 -0.041 0.000 0.961 5 D HN 0.326 nan 8.370 nan 0.000 0.460 6 L N -0.367 120.757 121.223 -0.164 0.000 2.109 6 L HA 0.034 4.374 4.340 0.000 0.000 0.207 6 L C 1.883 178.404 176.870 -0.581 0.000 1.086 6 L CA 1.382 55.954 54.840 -0.447 0.000 0.760 6 L CB -0.977 40.788 42.059 -0.491 0.000 0.910 6 L HN 0.205 nan 8.230 nan 0.000 0.437 7 F N 0.208 119.963 119.950 -0.325 0.000 2.134 7 F HA -0.225 4.302 4.527 0.000 0.000 0.299 7 F C 2.218 177.928 175.800 -0.151 0.000 1.097 7 F CA 1.729 59.659 58.000 -0.117 0.000 1.264 7 F CB -0.382 38.639 39.000 0.035 0.000 1.001 7 F HN 0.201 nan 8.300 nan 0.000 0.479 8 N N 0.676 119.281 118.700 -0.157 0.000 2.120 8 N HA -0.194 4.546 4.740 0.000 0.000 0.188 8 N C 1.856 177.126 175.510 -0.400 0.000 1.024 8 N CA 1.633 54.519 53.050 -0.274 0.000 0.852 8 N CB -0.657 37.767 38.487 -0.105 0.000 1.003 8 N HN 0.538 nan 8.380 nan 0.000 0.424 9 Q N -0.278 119.324 119.800 -0.331 0.000 2.030 9 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 9 Q C 1.821 177.650 176.000 -0.285 0.000 0.986 9 Q CA 1.148 56.759 55.803 -0.319 0.000 0.843 9 Q CB -0.269 28.391 28.738 -0.130 0.000 0.904 9 Q HN 0.285 nan 8.270 nan 0.000 0.420 10 F N 1.310 121.084 119.950 -0.293 0.000 2.091 10 F HA -0.232 4.295 4.527 0.000 0.000 0.299 10 F C 2.211 177.568 175.800 -0.738 0.000 1.103 10 F CA 1.446 59.316 58.000 -0.217 0.000 1.228 10 F CB -1.240 37.729 39.000 -0.051 0.000 0.984 10 F HN 0.198 nan 8.300 nan 0.000 0.477 11 N N 0.529 118.610 118.700 -1.031 0.000 2.120 11 N HA -0.184 4.556 4.740 0.000 0.000 0.188 11 N C 1.778 176.832 175.510 -0.760 0.000 1.024 11 N CA 0.997 53.276 53.050 -1.286 0.000 0.852 11 N CB -0.384 37.405 38.487 -1.163 0.000 1.003 11 N HN 0.189 nan 8.380 nan 0.000 0.424 12 L N -0.730 120.090 121.223 -0.672 0.000 2.093 12 L HA 0.088 4.428 4.340 0.000 0.000 0.208 12 L C 1.361 177.861 176.870 -0.617 0.000 1.085 12 L CA 1.560 55.991 54.840 -0.682 0.000 0.755 12 L CB -0.691 40.881 42.059 -0.812 0.000 0.904 12 L HN 0.120 nan 8.230 nan 0.000 0.435 13 F N -0.529 119.275 119.950 -0.243 0.000 2.558 13 F HA 0.145 4.672 4.527 0.000 0.000 0.298 13 F C 2.390 178.086 175.800 -0.173 0.000 1.119 13 F CA 0.594 58.541 58.000 -0.089 0.000 1.451 13 F CB -1.215 37.602 39.000 -0.304 0.000 1.091 13 F HN 0.155 nan 8.300 nan 0.000 0.563 14 A N -0.141 122.437 122.820 -0.404 0.000 1.898 14 A HA -0.196 4.124 4.320 0.000 0.000 0.216 14 A C 2.176 179.491 177.584 -0.449 0.000 1.181 14 A CA 1.389 52.902 52.037 -0.874 0.000 0.620 14 A CB -0.662 17.903 19.000 -0.725 0.000 0.819 14 A HN 0.390 nan 8.150 nan 0.000 0.442 15 Q N -1.783 117.799 119.800 -0.363 0.000 2.167 15 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 15 Q C 1.864 177.747 176.000 -0.195 0.000 0.970 15 Q CA 1.548 57.170 55.803 -0.301 0.000 0.855 15 Q CB -0.292 28.218 28.738 -0.380 0.000 0.911 15 Q HN 0.818 nan 8.270 nan 0.000 0.438 16 Y N 0.467 120.709 120.300 -0.097 0.000 2.181 16 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 16 Y C 2.706 178.629 175.900 0.038 0.000 1.146 16 Y CA 1.387 59.526 58.100 0.066 0.000 1.164 16 Y CB -0.195 38.355 38.460 0.150 0.000 0.982 16 Y HN 0.019 nan 8.280 nan 0.000 0.515 17 S N -0.373 115.406 115.700 0.131 0.000 2.356 17 S HA -0.224 4.246 4.470 0.000 0.000 0.223 17 S C 2.325 176.983 174.600 0.097 0.000 1.032 17 S CA 1.076 59.321 58.200 0.075 0.000 1.005 17 S CB -0.701 62.516 63.200 0.028 0.000 0.867 17 S HN 0.516 nan 8.310 nan 0.000 0.449 18 A N 1.449 124.275 122.820 0.008 0.000 1.972 18 A HA 0.122 4.442 4.320 0.000 0.000 0.219 18 A C 2.312 179.979 177.584 0.139 0.000 1.169 18 A CA 1.620 53.685 52.037 0.046 0.000 0.635 18 A CB -0.976 17.938 19.000 -0.143 0.000 0.810 18 A HN 0.512 nan 8.150 nan 0.000 0.446 19 A N -0.085 122.805 122.820 0.117 0.000 1.978 19 A HA 0.140 4.460 4.320 0.000 0.000 0.220 19 A C 2.363 180.124 177.584 0.296 0.000 1.170 19 A CA 1.852 53.998 52.037 0.182 0.000 0.636 19 A CB -0.839 18.278 19.000 0.195 0.000 0.810 19 A HN 1.104 nan 8.150 nan 0.000 0.448 20 A N -1.992 120.977 122.820 0.247 0.000 2.121 20 A HA -0.004 4.316 4.320 0.000 0.000 0.218 20 A C 1.838 179.382 177.584 -0.066 0.000 1.154 20 A CA 1.179 53.252 52.037 0.059 0.000 0.679 20 A CB -0.671 18.188 19.000 -0.234 0.000 0.795 20 A HN 0.613 nan 8.150 nan 0.000 0.458 21 Y N -0.725 119.592 120.300 0.029 0.000 2.475 21 Y HA 0.005 4.555 4.550 -0.000 0.000 0.289 21 Y C 1.183 177.089 175.900 0.010 0.000 1.121 21 Y CA -0.292 57.812 58.100 0.006 0.000 1.257 21 Y CB -0.302 38.148 38.460 -0.016 0.000 1.026 21 Y HN 0.246 nan 8.280 nan 0.000 0.555 22 c N 1.249 119.939 118.600 0.151 0.000 2.566 22 c HA 0.230 4.800 4.570 0.000 0.000 0.393 22 c C 2.284 176.405 174.090 0.050 0.000 1.309 22 c CA -0.343 56.038 56.329 0.086 0.000 1.801 22 c CB 0.084 42.631 42.510 0.062 0.000 2.493 22 c HN 0.775 nan 8.230 nan 0.000 0.575 23 G N 3.098 111.915 108.800 0.029 0.000 2.545 23 G HA2 -0.331 3.629 3.960 0.000 0.000 0.222 23 G HA3 -0.331 3.629 3.960 0.000 0.000 0.222 23 G C 1.649 176.528 174.900 -0.035 0.000 1.126 23 G CA 1.332 46.429 45.100 -0.005 0.000 0.754 23 G HN 0.891 nan 8.290 nan 0.000 0.583 24 K N 0.439 120.822 120.400 -0.030 0.000 2.152 24 K HA -0.117 4.203 4.320 0.000 0.000 0.206 24 K C 1.638 178.173 176.600 -0.109 0.000 1.048 24 K CA 1.557 57.805 56.287 -0.064 0.000 0.933 24 K CB -0.184 32.297 32.500 -0.032 0.000 0.721 24 K HN 0.216 nan 8.250 nan 0.000 0.447 25 N N 0.732 119.428 118.700 -0.008 0.000 2.398 25 N HA -0.013 4.727 4.740 0.000 0.000 0.188 25 N C 0.082 175.581 175.510 -0.018 0.000 1.122 25 N CA 0.587 53.702 53.050 0.107 0.000 0.866 25 N CB 0.129 38.786 38.487 0.283 0.000 0.970 25 N HN 0.472 nan 8.380 nan 0.000 0.462 26 N N -0.229 118.391 118.700 -0.133 0.000 2.322 26 N HA 0.037 4.777 4.740 0.000 0.000 0.181 26 N C -0.700 174.657 175.510 -0.255 0.000 1.088 26 N CA 0.283 53.216 53.050 -0.196 0.000 0.885 26 N CB 0.642 39.041 38.487 -0.147 0.000 1.013 26 N HN -0.055 nan 8.380 nan 0.000 0.472 27 D N 0.420 120.653 120.400 -0.278 0.000 2.668 27 D HA 0.321 4.961 4.640 0.000 0.000 0.247 27 D C -1.317 174.796 176.300 -0.312 0.000 1.268 27 D CA 0.033 53.879 54.000 -0.257 0.000 0.842 27 D CB 0.983 41.692 40.800 -0.153 0.000 1.399 27 D HN 0.121 nan 8.370 nan 0.000 0.530 28 A N 1.458 123.978 122.820 -0.500 0.000 2.413 28 A HA 0.845 5.165 4.320 0.000 0.000 0.307 28 A C -2.692 174.637 177.584 -0.425 0.000 1.087 28 A CA -1.495 50.211 52.037 -0.552 0.000 0.750 28 A CB 1.435 19.783 19.000 -1.087 0.000 1.296 28 A HN 0.015 nan 8.150 nan 0.000 0.423 29 P HA 0.421 nan 4.420 nan 0.000 0.276 29 P C -0.021 177.262 177.300 -0.028 0.000 1.235 29 P CA 0.042 63.080 63.100 -0.103 0.000 0.772 29 P CB 1.004 32.669 31.700 -0.058 0.000 0.871 30 A N 3.055 125.896 122.820 0.035 0.000 2.555 30 A HA 0.399 4.719 4.320 0.000 0.000 0.233 30 A C 1.609 179.261 177.584 0.112 0.000 1.060 30 A CA 0.891 53.001 52.037 0.122 0.000 0.759 30 A CB -1.182 17.895 19.000 0.129 0.000 0.995 30 A HN 0.892 nan 8.150 nan 0.000 0.506 31 G N 1.154 110.037 108.800 0.138 0.000 2.241 31 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 31 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 31 G C 0.641 175.598 174.900 0.095 0.000 0.998 31 G CA 0.683 45.841 45.100 0.097 0.000 0.621 31 G HN 1.173 nan 8.290 nan 0.000 0.519 32 T N 1.526 116.165 114.554 0.142 0.000 2.788 32 T HA 0.470 4.820 4.350 0.000 0.000 0.287 32 T C 0.697 175.495 174.700 0.163 0.000 1.007 32 T CA 0.217 62.401 62.100 0.141 0.000 1.005 32 T CB 0.553 69.496 68.868 0.124 0.000 1.012 32 T HN 0.726 nan 8.240 nan 0.000 0.530 33 N N 0.438 119.190 118.700 0.085 0.000 2.509 33 N HA 0.403 5.143 4.740 0.000 0.000 0.287 33 N C -0.891 174.596 175.510 -0.039 0.000 1.121 33 N CA -0.739 52.297 53.050 -0.023 0.000 0.977 33 N CB 0.842 39.304 38.487 -0.042 0.000 1.167 33 N HN 0.425 nan 8.380 nan 0.000 0.476 34 I N 1.480 121.871 120.570 -0.299 0.000 2.312 34 I HA 0.159 4.329 4.170 0.000 0.000 0.291 34 I C 0.220 176.198 176.117 -0.232 0.000 1.031 34 I CA -0.201 60.835 61.300 -0.440 0.000 1.293 34 I CB 0.846 38.349 38.000 -0.828 0.000 1.403 34 I HN 0.696 nan 8.210 nan 0.000 0.484 35 T N 2.027 116.511 114.554 -0.117 0.000 2.896 35 T HA 0.662 5.012 4.350 0.000 0.000 0.297 35 T C -0.804 173.854 174.700 -0.069 0.000 1.108 35 T CA -0.745 61.296 62.100 -0.098 0.000 1.004 35 T CB 1.731 70.564 68.868 -0.058 0.000 1.159 35 T HN 0.498 nan 8.240 nan 0.000 0.499 36 c N 2.190 120.747 118.600 -0.073 0.000 2.547 36 c HA 0.794 5.364 4.570 0.000 0.000 0.313 36 c C 0.822 174.887 174.090 -0.043 0.000 1.191 36 c CA -0.789 55.510 56.329 -0.050 0.000 1.474 36 c CB 1.311 43.779 42.510 -0.069 0.000 2.081 36 c HN 1.166 nan 8.230 nan 0.000 0.476 37 T N -0.635 113.904 114.554 -0.026 0.000 2.899 37 T HA 0.499 4.849 4.350 0.000 0.000 0.295 37 T C 1.159 175.842 174.700 -0.028 0.000 1.033 37 T CA 0.655 62.741 62.100 -0.023 0.000 1.084 37 T CB 0.912 69.773 68.868 -0.012 0.000 0.979 37 T HN 2.096 nan 8.240 nan 0.000 0.532 38 G N 1.764 110.548 108.800 -0.027 0.000 2.148 38 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 38 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 38 G C 0.409 175.287 174.900 -0.036 0.000 0.981 38 G CA 0.394 45.479 45.100 -0.025 0.000 0.670 38 G HN 1.554 nan 8.290 nan 0.000 0.528 39 N N -2.124 116.547 118.700 -0.048 0.000 2.780 39 N HA -0.116 4.624 4.740 0.000 0.000 0.248 39 N C 1.423 176.882 175.510 -0.086 0.000 1.102 39 N CA 2.118 55.130 53.050 -0.063 0.000 0.697 39 N CB -1.210 37.249 38.487 -0.047 0.000 1.028 39 N HN 1.628 nan 8.380 nan 0.000 0.554 40 A N -0.658 122.106 122.820 -0.093 0.000 2.067 40 A HA 0.165 4.485 4.320 0.000 0.000 0.217 40 A C 1.378 178.866 177.584 -0.159 0.000 1.156 40 A CA 1.190 53.156 52.037 -0.118 0.000 0.683 40 A CB -0.132 18.812 19.000 -0.093 0.000 0.808 40 A HN 1.194 nan 8.150 nan 0.000 0.455 41 c N -3.832 114.669 118.600 -0.165 0.000 3.421 41 c HA 0.502 5.072 4.570 0.000 0.000 0.194 41 c C -1.801 172.151 174.090 -0.231 0.000 1.418 41 c CA -1.272 54.922 56.329 -0.226 0.000 1.226 41 c CB 0.397 42.763 42.510 -0.239 0.000 1.875 41 c HN 0.248 nan 8.230 nan 0.000 0.561 42 P HA -0.069 nan 4.420 nan 0.000 0.221 42 P C 1.479 178.658 177.300 -0.201 0.000 1.150 42 P CA 1.696 64.693 63.100 -0.172 0.000 0.800 42 P CB 0.334 31.953 31.700 -0.135 0.000 0.787 43 E N -0.168 119.880 120.200 -0.253 0.000 2.152 43 E HA -0.046 4.304 4.350 0.000 0.000 0.192 43 E C 2.160 178.559 176.600 -0.335 0.000 0.983 43 E CA 0.688 56.919 56.400 -0.281 0.000 0.818 43 E CB -0.772 28.731 29.700 -0.328 0.000 0.758 43 E HN 0.126 nan 8.360 nan 0.000 0.467 44 V N 1.658 121.310 119.914 -0.436 0.000 2.307 44 V HA -0.218 3.902 4.120 0.000 0.000 0.245 44 V C 2.132 178.035 176.094 -0.318 0.000 1.045 44 V CA 1.729 63.716 62.300 -0.522 0.000 1.024 44 V CB -0.484 30.910 31.823 -0.715 0.000 0.651 44 V HN 0.225 nan 8.190 nan 0.000 0.449 45 E N 0.246 120.291 120.200 -0.259 0.000 2.110 45 E HA -0.282 4.068 4.350 0.000 0.000 0.193 45 E C 2.213 178.723 176.600 -0.150 0.000 0.988 45 E CA 1.348 57.637 56.400 -0.185 0.000 0.804 45 E CB -0.180 29.428 29.700 -0.153 0.000 0.745 45 E HN 0.539 nan 8.360 nan 0.000 0.458 46 K N 1.113 121.421 120.400 -0.154 0.000 2.152 46 K HA -0.080 4.240 4.320 0.000 0.000 0.206 46 K C 0.656 177.187 176.600 -0.116 0.000 1.048 46 K CA 0.905 57.118 56.287 -0.124 0.000 0.933 46 K CB 0.035 32.459 32.500 -0.126 0.000 0.721 46 K HN 0.055 nan 8.250 nan 0.000 0.447 47 A N 1.051 123.791 122.820 -0.134 0.000 2.287 47 A HA 0.106 4.426 4.320 0.000 0.000 0.273 47 A C -0.699 176.832 177.584 -0.089 0.000 1.091 47 A CA -0.331 51.643 52.037 -0.105 0.000 0.817 47 A CB 0.597 19.535 19.000 -0.103 0.000 1.069 47 A HN 0.366 nan 8.150 nan 0.000 0.492 48 D N 0.514 120.876 120.400 -0.063 0.000 2.551 48 D HA 0.441 5.081 4.640 0.000 0.000 0.223 48 D C -0.010 176.259 176.300 -0.051 0.000 1.144 48 D CA 0.390 54.359 54.000 -0.051 0.000 1.025 48 D CB -0.254 40.531 40.800 -0.026 0.000 1.085 48 D HN 0.651 nan 8.370 nan 0.000 0.506 49 A N 2.818 125.587 122.820 -0.085 0.000 2.276 49 A HA 0.682 5.002 4.320 0.000 0.000 0.316 49 A C 0.192 177.673 177.584 -0.171 0.000 1.229 49 A CA -0.575 51.404 52.037 -0.097 0.000 0.851 49 A CB 0.854 19.806 19.000 -0.080 0.000 1.165 49 A HN 0.487 nan 8.150 nan 0.000 0.513 50 T N -0.825 113.635 114.554 -0.157 0.000 2.906 50 T HA 0.692 5.042 4.350 0.000 0.000 0.295 50 T C -0.473 174.099 174.700 -0.214 0.000 1.075 50 T CA -0.602 61.397 62.100 -0.168 0.000 1.005 50 T CB 0.715 69.572 68.868 -0.019 0.000 1.136 50 T HN 0.238 nan 8.240 nan 0.000 0.498 51 F N 1.038 120.953 119.950 -0.059 0.000 2.484 51 F HA 0.358 4.885 4.527 0.000 0.000 0.360 51 F C 1.353 177.188 175.800 0.059 0.000 1.101 51 F CA -0.610 57.376 58.000 -0.023 0.000 1.251 51 F CB 0.468 39.434 39.000 -0.056 0.000 1.132 51 F HN 0.428 nan 8.300 nan 0.000 0.570 52 L N 2.191 123.591 121.223 0.295 0.000 2.467 52 L HA 0.153 4.493 4.340 0.000 0.000 0.213 52 L C -0.818 176.272 176.870 0.367 0.000 1.053 52 L CA 0.134 55.131 54.840 0.263 0.000 0.847 52 L CB 0.423 42.609 42.059 0.212 0.000 1.075 52 L HN 0.566 nan 8.230 nan 0.000 0.479 53 Y N -1.095 119.367 120.300 0.270 0.000 2.558 53 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 53 Y C -1.206 174.916 175.900 0.369 0.000 1.125 53 Y CA -1.251 57.007 58.100 0.264 0.000 1.039 53 Y CB 1.975 40.570 38.460 0.225 0.000 1.331 53 Y HN -0.301 nan 8.280 nan 0.000 0.456 54 S N 5.220 120.652 115.700 -0.446 0.000 2.575 54 S HA 0.845 5.315 4.470 0.000 0.000 0.278 54 S C -1.824 172.488 174.600 -0.481 0.000 1.139 54 S CA -0.485 57.503 58.200 -0.352 0.000 0.954 54 S CB 0.355 63.312 63.200 -0.405 0.000 1.054 54 S HN 0.573 nan 8.310 nan 0.000 0.483 55 F N 1.357 121.084 119.950 -0.371 0.000 2.619 55 F HA 0.854 5.381 4.527 0.000 0.000 0.308 55 F C -0.696 175.031 175.800 -0.122 0.000 1.097 55 F CA -0.874 56.960 58.000 -0.278 0.000 0.953 55 F CB 1.418 40.295 39.000 -0.205 0.000 1.287 55 F HN 0.493 nan 8.300 nan 0.000 0.446 56 E N 0.883 121.137 120.200 0.090 0.000 2.321 56 E HA 0.292 4.642 4.350 0.000 0.000 0.278 56 E C -1.417 175.234 176.600 0.085 0.000 0.902 56 E CA -0.629 55.791 56.400 0.033 0.000 0.758 56 E CB 1.345 31.027 29.700 -0.030 0.000 1.213 56 E HN 0.707 nan 8.360 nan 0.000 0.426 57 D N 1.600 122.050 120.400 0.084 0.000 2.740 57 D HA -0.172 4.468 4.640 0.000 0.000 0.231 57 D C -0.874 175.487 176.300 0.101 0.000 1.194 57 D CA 1.037 55.089 54.000 0.086 0.000 0.673 57 D CB -0.998 39.837 40.800 0.058 0.000 0.995 57 D HN 0.198 nan 8.370 nan 0.000 0.411 58 S N -1.200 114.585 115.700 0.141 0.000 2.616 58 S HA 0.601 5.071 4.470 0.000 0.000 0.277 58 S C 1.413 176.066 174.600 0.087 0.000 1.234 58 S CA 0.175 58.446 58.200 0.119 0.000 1.028 58 S CB 1.589 64.879 63.200 0.149 0.000 0.988 58 S HN 0.641 nan 8.310 nan 0.000 0.522 59 G N 2.060 110.889 108.800 0.049 0.000 2.629 59 G HA2 -0.272 3.688 3.960 0.000 0.000 0.335 59 G HA3 -0.272 3.688 3.960 0.000 0.000 0.335 59 G C 1.004 175.933 174.900 0.049 0.000 1.347 59 G CA 0.511 45.629 45.100 0.030 0.000 0.979 59 G HN 0.815 nan 8.290 nan 0.000 0.534 60 V N 1.028 120.971 119.914 0.050 0.000 2.719 60 V HA 0.238 4.358 4.120 0.000 0.000 0.252 60 V C 2.513 178.666 176.094 0.098 0.000 1.065 60 V CA 2.534 64.873 62.300 0.065 0.000 1.086 60 V CB 0.079 31.933 31.823 0.052 0.000 0.700 60 V HN 1.296 nan 8.190 nan 0.000 0.467 61 G N -1.203 107.673 108.800 0.127 0.000 3.774 61 G HA2 0.214 4.174 3.960 0.000 0.000 0.287 61 G HA3 0.214 4.174 3.960 0.000 0.000 0.287 61 G C -0.233 174.752 174.900 0.142 0.000 1.030 61 G CA -0.063 45.131 45.100 0.156 0.000 0.824 61 G HN 0.403 nan 8.290 nan 0.000 0.518 62 D N 0.045 120.518 120.400 0.121 0.000 2.705 62 D HA -0.155 4.485 4.640 0.000 0.000 0.240 62 D C 0.745 177.128 176.300 0.139 0.000 1.137 62 D CA 0.477 54.545 54.000 0.113 0.000 0.677 62 D CB -1.699 39.156 40.800 0.092 0.000 1.049 62 D HN 0.233 nan 8.370 nan 0.000 0.427 63 V N 0.696 120.723 119.914 0.188 0.000 2.509 63 V HA 0.104 4.224 4.120 0.000 0.000 0.297 63 V C 1.141 177.451 176.094 0.359 0.000 1.014 63 V CA 0.791 63.267 62.300 0.293 0.000 1.127 63 V CB 0.883 32.906 31.823 0.334 0.000 0.925 63 V HN 0.246 nan 8.190 nan 0.000 0.480 64 T N 3.912 118.620 114.554 0.257 0.000 2.886 64 T HA 0.823 5.173 4.350 0.000 0.000 0.292 64 T C 0.353 174.878 174.700 -0.292 0.000 1.012 64 T CA 0.182 62.289 62.100 0.013 0.000 0.982 64 T CB 1.927 70.761 68.868 -0.057 0.000 1.018 64 T HN 1.138 nan 8.240 nan 0.000 0.451 65 G N 1.684 109.910 108.800 -0.956 0.000 2.452 65 G HA2 0.519 4.479 3.960 0.000 0.000 0.224 65 G HA3 0.519 4.479 3.960 0.000 0.000 0.224 65 G C -2.211 171.943 174.900 -1.243 0.000 1.208 65 G CA -0.492 43.984 45.100 -1.040 0.000 0.946 65 G HN 1.000 nan 8.290 nan 0.000 0.481 66 F N -1.693 117.780 119.950 -0.796 0.000 2.719 66 F HA 0.824 5.352 4.527 0.000 0.000 0.309 66 F C -1.832 173.986 175.800 0.031 0.000 1.138 66 F CA -1.475 56.365 58.000 -0.265 0.000 0.943 66 F CB 1.572 40.624 39.000 0.087 0.000 1.304 66 F HN 0.701 nan 8.300 nan 0.000 0.445 67 L N 2.948 124.473 121.223 0.504 0.000 2.305 67 L HA 0.936 5.276 4.340 0.000 0.000 0.284 67 L C -0.661 176.429 176.870 0.367 0.000 1.013 67 L CA -0.609 54.448 54.840 0.361 0.000 0.819 67 L CB 0.794 43.057 42.059 0.340 0.000 1.227 67 L HN 1.093 nan 8.230 nan 0.000 0.417 68 A N 4.521 127.508 122.820 0.278 0.000 2.350 68 A HA 0.818 5.138 4.320 0.000 0.000 0.318 68 A C -1.580 176.047 177.584 0.072 0.000 1.132 68 A CA -0.623 51.495 52.037 0.136 0.000 0.811 68 A CB 1.366 20.454 19.000 0.148 0.000 1.313 68 A HN 0.678 nan 8.150 nan 0.000 0.454 69 L N 0.930 122.168 121.223 0.025 0.000 2.341 69 L HA 0.607 4.947 4.340 0.000 0.000 0.278 69 L C -1.214 175.673 176.870 0.028 0.000 1.005 69 L CA -0.103 54.749 54.840 0.020 0.000 0.818 69 L CB 1.740 43.787 42.059 -0.020 0.000 1.259 69 L HN 0.673 nan 8.230 nan 0.000 0.418 70 D N 3.218 123.643 120.400 0.040 0.000 2.420 70 D HA 0.244 4.884 4.640 0.000 0.000 0.255 70 D C 0.016 176.273 176.300 -0.071 0.000 1.185 70 D CA -0.179 53.824 54.000 0.004 0.000 0.904 70 D CB 0.772 41.593 40.800 0.035 0.000 1.102 70 D HN 0.543 nan 8.370 nan 0.000 0.534 71 N N 1.373 120.068 118.700 -0.008 0.000 2.396 71 N HA -0.082 4.658 4.740 0.000 0.000 0.180 71 N C 1.283 176.735 175.510 -0.098 0.000 1.028 71 N CA 0.738 53.782 53.050 -0.010 0.000 0.893 71 N CB 0.360 38.898 38.487 0.086 0.000 0.967 71 N HN 0.391 nan 8.380 nan 0.000 0.440 72 T N 1.371 115.872 114.554 -0.088 0.000 2.812 72 T HA 0.011 4.361 4.350 0.000 0.000 0.264 72 T C 1.369 175.994 174.700 -0.126 0.000 1.042 72 T CA 0.830 62.877 62.100 -0.089 0.000 1.140 72 T CB 0.013 68.833 68.868 -0.080 0.000 0.870 72 T HN 0.294 nan 8.240 nan 0.000 0.445 73 N N 0.826 119.435 118.700 -0.152 0.000 2.236 73 N HA 0.097 4.837 4.740 0.000 0.000 0.196 73 N C -0.430 174.927 175.510 -0.255 0.000 1.114 73 N CA 0.093 53.048 53.050 -0.159 0.000 0.859 73 N CB 0.293 38.708 38.487 -0.119 0.000 0.982 73 N HN 0.437 nan 8.380 nan 0.000 0.493 74 K N 0.901 121.018 120.400 -0.472 0.000 3.619 74 K HA -0.159 4.161 4.320 0.000 0.000 0.275 74 K C -0.866 175.321 176.600 -0.689 0.000 0.993 74 K CA 0.533 56.188 56.287 -1.054 0.000 0.787 74 K CB -1.717 30.336 32.500 -0.744 0.000 1.431 74 K HN 0.250 nan 8.250 nan 0.000 0.451 75 L N 0.620 121.604 121.223 -0.399 0.000 2.333 75 L HA 0.656 4.996 4.340 0.000 0.000 0.263 75 L C 0.187 177.119 176.870 0.104 0.000 1.014 75 L CA -1.259 53.546 54.840 -0.058 0.000 0.820 75 L CB 1.811 43.877 42.059 0.010 0.000 1.352 75 L HN 0.099 nan 8.230 nan 0.000 0.421 76 I N 1.965 122.613 120.570 0.131 0.000 2.390 76 I HA 0.330 4.500 4.170 0.000 0.000 0.283 76 I C -0.873 175.291 176.117 0.080 0.000 1.016 76 I CA -0.574 60.797 61.300 0.119 0.000 1.151 76 I CB 1.794 39.875 38.000 0.135 0.000 1.293 76 I HN 0.155 nan 8.210 nan 0.000 0.458 77 V N 7.169 127.091 119.914 0.013 0.000 2.347 77 V HA 0.305 4.425 4.120 0.000 0.000 0.280 77 V C -0.276 175.803 176.094 -0.026 0.000 1.021 77 V CA -0.651 61.608 62.300 -0.068 0.000 0.847 77 V CB 1.821 33.400 31.823 -0.407 0.000 0.990 77 V HN 0.399 nan 8.190 nan 0.000 0.444 78 L N 5.310 126.537 121.223 0.007 0.000 2.264 78 L HA 0.572 4.912 4.340 0.000 0.000 0.287 78 L C 0.196 176.873 176.870 -0.321 0.000 1.039 78 L CA 0.530 55.254 54.840 -0.194 0.000 0.829 78 L CB 1.286 43.080 42.059 -0.443 0.000 1.211 78 L HN 0.629 nan 8.230 nan 0.000 0.427 79 S N 5.229 120.597 115.700 -0.552 0.000 2.433 79 S HA 0.632 5.102 4.470 0.000 0.000 0.310 79 S C -0.687 173.576 174.600 -0.561 0.000 1.097 79 S CA -0.419 57.445 58.200 -0.560 0.000 1.103 79 S CB 0.062 62.678 63.200 -0.974 0.000 0.992 79 S HN 0.395 nan 8.310 nan 0.000 0.469 80 F N 3.641 123.476 119.950 -0.193 0.000 2.422 80 F HA 0.529 5.056 4.527 0.000 0.000 0.333 80 F C 0.941 176.607 175.800 -0.224 0.000 1.095 80 F CA -0.932 56.985 58.000 -0.138 0.000 1.038 80 F CB 0.970 39.942 39.000 -0.047 0.000 1.156 80 F HN 0.365 nan 8.300 nan 0.000 0.483 81 R N 1.379 121.805 120.500 -0.123 0.000 2.459 81 R HA 0.490 4.830 4.340 0.000 0.000 0.281 81 R C 0.256 176.355 176.300 -0.334 0.000 1.050 81 R CA -0.189 55.666 56.100 -0.407 0.000 1.055 81 R CB 1.098 31.102 30.300 -0.493 0.000 1.045 81 R HN 0.884 nan 8.270 nan 0.000 0.495 82 G N 0.770 109.306 108.800 -0.441 0.000 2.508 82 G HA2 0.041 4.001 3.960 0.000 0.000 0.278 82 G HA3 0.041 4.001 3.960 0.000 0.000 0.278 82 G C -0.420 174.343 174.900 -0.228 0.000 1.389 82 G CA -0.463 44.496 45.100 -0.235 0.000 1.050 82 G HN 0.614 nan 8.290 nan 0.000 0.522 83 S N -1.493 114.020 115.700 -0.311 0.000 2.584 83 S HA 0.108 4.578 4.470 0.000 0.000 0.270 83 S C 1.529 176.180 174.600 0.085 0.000 1.346 83 S CA -0.291 57.803 58.200 -0.175 0.000 1.018 83 S CB 1.080 64.100 63.200 -0.301 0.000 0.899 83 S HN 0.527 nan 8.310 nan 0.000 0.542 84 R N 1.555 122.110 120.500 0.093 0.000 2.307 84 R HA 0.202 4.542 4.340 0.000 0.000 0.199 84 R C 0.230 176.622 176.300 0.154 0.000 1.000 84 R CA 0.609 56.796 56.100 0.146 0.000 1.023 84 R CB -0.973 29.387 30.300 0.099 0.000 0.908 84 R HN 0.507 nan 8.270 nan 0.000 0.473 85 S N -0.295 115.503 115.700 0.164 0.000 2.385 85 S HA 0.316 4.786 4.470 0.000 0.000 0.191 85 S C 0.758 175.505 174.600 0.244 0.000 1.196 85 S CA -0.661 57.645 58.200 0.177 0.000 1.178 85 S CB -0.200 63.090 63.200 0.150 0.000 1.258 85 S HN 0.186 nan 8.310 nan 0.000 0.430 86 I N 2.525 123.252 120.570 0.262 0.000 2.286 86 I HA -0.136 4.034 4.170 0.000 0.000 0.248 86 I C 2.418 178.763 176.117 0.380 0.000 1.115 86 I CA 1.297 62.819 61.300 0.370 0.000 1.392 86 I CB -0.070 38.157 38.000 0.378 0.000 1.065 86 I HN 0.570 nan 8.210 nan 0.000 0.418 87 E N 0.675 121.030 120.200 0.259 0.000 2.077 87 E HA -0.236 4.114 4.350 0.000 0.000 0.193 87 E C 2.019 178.723 176.600 0.173 0.000 0.989 87 E CA 1.193 57.709 56.400 0.194 0.000 0.800 87 E CB -0.161 29.624 29.700 0.143 0.000 0.746 87 E HN 0.419 nan 8.360 nan 0.000 0.452 88 N N -0.403 118.409 118.700 0.186 0.000 2.188 88 N HA -0.170 4.570 4.740 0.000 0.000 0.184 88 N C 1.735 177.351 175.510 0.177 0.000 1.018 88 N CA 0.994 54.135 53.050 0.151 0.000 0.858 88 N CB -0.111 38.462 38.487 0.143 0.000 0.989 88 N HN 0.229 nan 8.380 nan 0.000 0.426 89 W N 1.907 123.253 121.300 0.076 0.000 2.363 89 W HA -0.003 4.657 4.660 0.000 0.000 0.296 89 W C 1.912 178.471 176.519 0.067 0.000 1.212 89 W CA 0.926 58.320 57.345 0.082 0.000 1.260 89 W CB -0.324 29.200 29.460 0.107 0.000 1.131 89 W HN -0.012 nan 8.180 nan 0.000 0.530 90 I N 0.716 121.304 120.570 0.030 0.000 2.226 90 I HA -0.224 3.946 4.170 0.000 0.000 0.245 90 I C 2.668 178.664 176.117 -0.202 0.000 1.100 90 I CA 1.772 62.953 61.300 -0.198 0.000 1.374 90 I CB -1.199 36.797 38.000 -0.006 0.000 1.057 90 I HN 0.184 nan 8.210 nan 0.000 0.413 91 G N 0.253 109.000 108.800 -0.087 0.000 2.422 91 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 91 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 91 G C 1.369 176.188 174.900 -0.137 0.000 1.140 91 G CA 0.499 45.549 45.100 -0.082 0.000 0.775 91 G HN 0.322 nan 8.290 nan 0.000 0.545 92 N N -0.121 118.488 118.700 -0.150 0.000 2.280 92 N HA 0.090 4.830 4.740 0.000 0.000 0.192 92 N C 0.201 175.565 175.510 -0.243 0.000 1.109 92 N CA -0.313 52.644 53.050 -0.155 0.000 0.855 92 N CB 0.615 39.066 38.487 -0.060 0.000 0.974 92 N HN 0.199 nan 8.380 nan 0.000 0.482 93 L N 2.958 123.961 121.223 -0.366 0.000 2.513 93 L HA 0.017 4.357 4.340 0.000 0.000 0.272 93 L C 0.387 176.995 176.870 -0.436 0.000 1.187 93 L CA -0.048 54.551 54.840 -0.401 0.000 0.895 93 L CB 0.155 41.893 42.059 -0.535 0.000 1.147 93 L HN 0.154 nan 8.230 nan 0.000 0.483 94 N N 3.822 122.345 118.700 -0.295 0.000 2.492 94 N HA 0.180 4.920 4.740 0.000 0.000 0.289 94 N C -0.331 175.055 175.510 -0.206 0.000 1.133 94 N CA -0.311 52.492 53.050 -0.412 0.000 0.961 94 N CB 0.842 39.179 38.487 -0.251 0.000 1.186 94 N HN 0.413 nan 8.380 nan 0.000 0.493 95 F N -0.727 119.090 119.950 -0.221 0.000 2.647 95 F HA 0.321 4.848 4.527 0.000 0.000 0.300 95 F C 0.044 175.853 175.800 0.016 0.000 1.106 95 F CA -1.031 56.852 58.000 -0.195 0.000 1.313 95 F CB -0.590 38.097 39.000 -0.521 0.000 1.007 95 F HN 0.234 nan 8.300 nan 0.000 0.536 96 D N 1.776 122.183 120.400 0.012 0.000 2.458 96 D HA 0.156 4.796 4.640 0.000 0.000 0.243 96 D C 0.195 176.467 176.300 -0.045 0.000 1.146 96 D CA 0.633 54.618 54.000 -0.025 0.000 0.877 96 D CB 1.254 41.981 40.800 -0.122 0.000 1.176 96 D HN 0.125 nan 8.370 nan 0.000 0.461 97 L N 2.579 123.808 121.223 0.010 0.000 2.331 97 L HA 0.450 4.790 4.340 0.000 0.000 0.275 97 L C 0.506 177.332 176.870 -0.073 0.000 1.022 97 L CA -0.653 54.159 54.840 -0.046 0.000 0.812 97 L CB 1.376 43.375 42.059 -0.100 0.000 1.257 97 L HN 0.316 nan 8.230 nan 0.000 0.435 98 K N 1.908 122.257 120.400 -0.084 0.000 2.482 98 K HA 0.437 4.757 4.320 0.000 0.000 0.257 98 K C -1.095 175.447 176.600 -0.096 0.000 0.969 98 K CA -0.862 55.377 56.287 -0.079 0.000 0.842 98 K CB 2.188 34.645 32.500 -0.071 0.000 1.359 98 K HN 0.584 nan 8.250 nan 0.000 0.441 99 E N 2.944 123.090 120.200 -0.090 0.000 2.366 99 E HA 0.218 4.568 4.350 0.000 0.000 0.266 99 E C -0.203 176.319 176.600 -0.131 0.000 1.051 99 E CA -0.659 55.675 56.400 -0.110 0.000 0.884 99 E CB 0.468 30.115 29.700 -0.088 0.000 1.006 99 E HN 0.650 nan 8.360 nan 0.000 0.417 100 I N 0.631 121.089 120.570 -0.186 0.000 2.948 100 I HA 0.274 4.444 4.170 0.000 0.000 0.308 100 I C 0.003 175.981 176.117 -0.232 0.000 1.478 100 I CA -0.866 60.303 61.300 -0.217 0.000 0.843 100 I CB 0.452 38.258 38.000 -0.322 0.000 2.100 100 I HN 0.297 nan 8.210 nan 0.000 0.625 101 N N 2.565 121.169 118.700 -0.161 0.000 2.309 101 N HA -0.164 4.576 4.740 0.000 0.000 0.182 101 N C 1.116 176.546 175.510 -0.135 0.000 1.018 101 N CA 1.517 54.480 53.050 -0.145 0.000 0.876 101 N CB 0.016 38.444 38.487 -0.100 0.000 0.972 101 N HN 0.652 nan 8.380 nan 0.000 0.434 102 D N 1.634 121.968 120.400 -0.110 0.000 2.177 102 D HA -0.218 4.422 4.640 0.000 0.000 0.189 102 D C 1.997 178.236 176.300 -0.103 0.000 1.002 102 D CA 1.172 55.126 54.000 -0.076 0.000 0.845 102 D CB -0.653 40.121 40.800 -0.044 0.000 0.960 102 D HN 0.319 nan 8.370 nan 0.000 0.447 103 I N 0.653 121.126 120.570 -0.162 0.000 2.163 103 I HA -0.125 4.045 4.170 0.000 0.000 0.240 103 I C 1.249 177.091 176.117 -0.459 0.000 1.081 103 I CA 0.847 62.010 61.300 -0.229 0.000 1.353 103 I CB -0.100 37.754 38.000 -0.243 0.000 1.054 103 I HN 0.258 nan 8.210 nan 0.000 0.407 104 C N -2.217 116.773 119.300 -0.517 0.000 3.170 104 C HA 0.568 5.028 4.460 0.000 0.000 0.319 104 C C 0.038 174.851 174.990 -0.295 0.000 1.260 104 C CA -1.345 57.335 59.018 -0.564 0.000 1.374 104 C CB 0.975 28.049 27.740 -1.110 0.000 1.739 104 C HN 0.211 nan 8.230 nan 0.000 0.479 105 S N 0.545 116.139 115.700 -0.177 0.000 2.531 105 S HA 0.468 4.938 4.470 0.000 0.000 0.279 105 S C 1.436 175.988 174.600 -0.080 0.000 1.305 105 S CA 1.518 59.657 58.200 -0.102 0.000 1.058 105 S CB -0.121 63.048 63.200 -0.051 0.000 0.899 105 S HN 2.873 nan 8.310 nan 0.000 0.493 106 G N 3.270 112.024 108.800 -0.076 0.000 2.189 106 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 106 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 106 G C 0.341 175.200 174.900 -0.069 0.000 0.975 106 G CA 0.228 45.294 45.100 -0.058 0.000 0.644 106 G HN 0.894 nan 8.290 nan 0.000 0.537 107 C N 0.945 120.175 119.300 -0.117 0.000 2.463 107 C HA 0.800 5.260 4.460 0.000 0.000 0.380 107 C C 0.816 175.687 174.990 -0.199 0.000 1.264 107 C CA -0.687 58.247 59.018 -0.140 0.000 2.161 107 C CB 0.701 28.291 27.740 -0.249 0.000 2.515 107 C HN 0.537 nan 8.230 nan 0.000 0.565 108 R N 1.196 121.599 120.500 -0.161 0.000 2.686 108 R HA 0.727 5.067 4.340 0.000 0.000 0.286 108 R C -0.229 175.978 176.300 -0.155 0.000 0.969 108 R CA -0.294 55.704 56.100 -0.169 0.000 0.898 108 R CB 2.055 32.274 30.300 -0.135 0.000 1.183 108 R HN 0.910 nan 8.270 nan 0.000 0.456 109 G N 0.065 108.785 108.800 -0.134 0.000 2.574 109 G HA2 0.162 4.122 3.960 0.000 0.000 0.299 109 G HA3 0.162 4.122 3.960 0.000 0.000 0.299 109 G C -1.336 173.615 174.900 0.086 0.000 1.298 109 G CA -0.512 44.598 45.100 0.018 0.000 0.952 109 G HN 0.596 nan 8.290 nan 0.000 0.477 110 H N 1.281 120.430 119.070 0.132 0.000 3.107 110 H HA -0.029 4.527 4.556 0.000 0.000 0.301 110 H C 0.922 176.219 175.328 -0.051 0.000 0.981 110 H CA 0.582 56.635 56.048 0.008 0.000 1.443 110 H CB 0.963 30.528 29.762 -0.328 0.000 1.479 110 H HN 0.691 nan 8.280 nan 0.000 0.564 111 D N 3.847 124.026 120.400 -0.367 0.000 2.103 111 D HA -0.161 4.479 4.640 0.000 0.000 0.190 111 D C 1.951 178.170 176.300 -0.134 0.000 0.997 111 D CA 1.759 55.624 54.000 -0.224 0.000 0.833 111 D CB -0.222 40.442 40.800 -0.227 0.000 0.961 111 D HN 0.881 nan 8.370 nan 0.000 0.447 112 G N -0.178 108.455 108.800 -0.278 0.000 2.491 112 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 112 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 112 G C 1.551 176.696 174.900 0.408 0.000 1.180 112 G CA 0.974 46.141 45.100 0.112 0.000 0.774 112 G HN 0.236 nan 8.290 nan 0.000 0.562 113 F N 1.236 121.545 119.950 0.599 0.000 2.113 113 F HA 0.029 4.556 4.527 0.000 0.000 0.297 113 F C 3.047 179.012 175.800 0.274 0.000 1.103 113 F CA 1.146 59.360 58.000 0.356 0.000 1.248 113 F CB -1.508 37.661 39.000 0.282 0.000 0.999 113 F HN 0.026 nan 8.300 nan 0.000 0.475 114 T N -0.186 114.614 114.554 0.410 0.000 2.665 114 T HA -0.199 4.151 4.350 0.000 0.000 0.268 114 T C 2.315 177.155 174.700 0.233 0.000 1.035 114 T CA 2.013 64.286 62.100 0.287 0.000 1.151 114 T CB -0.545 68.417 68.868 0.156 0.000 0.862 114 T HN 0.189 nan 8.240 nan 0.000 0.438 115 S N 0.888 116.688 115.700 0.166 0.000 2.356 115 S HA -0.133 4.337 4.470 0.000 0.000 0.223 115 S C 2.380 177.051 174.600 0.119 0.000 1.032 115 S CA 1.346 59.610 58.200 0.106 0.000 1.005 115 S CB -0.578 62.667 63.200 0.075 0.000 0.867 115 S HN 0.547 nan 8.310 nan 0.000 0.449 116 S N 0.677 116.492 115.700 0.192 0.000 2.359 116 S HA -0.171 4.299 4.470 0.000 0.000 0.224 116 S C 1.598 176.311 174.600 0.188 0.000 1.035 116 S CA 1.522 59.838 58.200 0.193 0.000 1.018 116 S CB -0.552 62.804 63.200 0.261 0.000 0.876 116 S HN 0.812 nan 8.310 nan 0.000 0.448 117 W N 2.060 123.414 121.300 0.091 0.000 2.388 117 W HA -0.132 4.528 4.660 -0.000 0.000 0.294 117 W C 2.219 178.775 176.519 0.063 0.000 1.212 117 W CA 1.317 58.697 57.345 0.060 0.000 1.271 117 W CB -0.450 29.030 29.460 0.035 0.000 1.126 117 W HN 0.341 nan 8.180 nan 0.000 0.535 118 R N 1.183 121.539 120.500 -0.240 0.000 2.083 118 R HA -0.178 4.162 4.340 0.000 0.000 0.237 118 R C 2.657 178.764 176.300 -0.322 0.000 1.137 118 R CA 2.393 58.297 56.100 -0.326 0.000 0.951 118 R CB -1.086 29.160 30.300 -0.090 0.000 0.851 118 R HN 0.001 nan 8.270 nan 0.000 0.434 119 S N -0.762 114.830 115.700 -0.180 0.000 2.390 119 S HA -0.194 4.276 4.470 0.000 0.000 0.234 119 S C 1.567 176.042 174.600 -0.209 0.000 1.063 119 S CA 1.928 60.044 58.200 -0.140 0.000 1.108 119 S CB -0.301 62.869 63.200 -0.051 0.000 0.975 119 S HN 0.432 nan 8.310 nan 0.000 0.442 120 V N -1.474 118.253 119.914 -0.311 0.000 3.578 120 V HA 0.636 4.756 4.120 0.000 0.000 0.290 120 V C 1.732 177.487 176.094 -0.564 0.000 1.376 120 V CA 0.608 62.712 62.300 -0.328 0.000 1.083 120 V CB -0.352 31.355 31.823 -0.194 0.000 0.911 120 V HN 0.382 nan 8.190 nan 0.000 0.433 121 A N 1.131 123.411 122.820 -0.899 0.000 1.865 121 A HA -0.200 4.120 4.320 0.000 0.000 0.217 121 A C 1.960 179.297 177.584 -0.412 0.000 1.191 121 A CA 2.339 53.687 52.037 -1.149 0.000 0.623 121 A CB -0.758 17.606 19.000 -1.060 0.000 0.826 121 A HN 0.542 nan 8.150 nan 0.000 0.444 122 D N -0.687 119.552 120.400 -0.268 0.000 2.104 122 D HA -0.107 4.533 4.640 0.000 0.000 0.194 122 D C 2.104 178.335 176.300 -0.114 0.000 0.994 122 D CA 1.970 55.894 54.000 -0.128 0.000 0.830 122 D CB -0.665 40.070 40.800 -0.108 0.000 0.959 122 D HN 0.414 nan 8.370 nan 0.000 0.452 123 T N 1.612 116.069 114.554 -0.161 0.000 2.622 123 T HA -0.110 4.240 4.350 0.000 0.000 0.266 123 T C 2.274 176.858 174.700 -0.194 0.000 1.047 123 T CA 0.668 62.660 62.100 -0.180 0.000 1.159 123 T CB -0.445 68.303 68.868 -0.200 0.000 0.863 123 T HN 0.112 nan 8.240 nan 0.000 0.422 124 L N 0.594 121.706 121.223 -0.184 0.000 2.127 124 L HA -0.107 4.233 4.340 0.000 0.000 0.211 124 L C 2.813 179.706 176.870 0.039 0.000 1.089 124 L CA 1.341 56.118 54.840 -0.105 0.000 0.757 124 L CB -0.476 41.557 42.059 -0.043 0.000 0.899 124 L HN 0.219 nan 8.230 nan 0.000 0.434 125 R N -0.158 120.402 120.500 0.101 0.000 2.092 125 R HA -0.193 4.147 4.340 0.000 0.000 0.231 125 R C 2.382 178.740 176.300 0.097 0.000 1.119 125 R CA 1.246 57.458 56.100 0.187 0.000 0.970 125 R CB -0.225 30.206 30.300 0.218 0.000 0.864 125 R HN 0.318 nan 8.270 nan 0.000 0.440 126 Q N 0.974 120.782 119.800 0.013 0.000 2.020 126 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 126 Q C 1.691 177.668 176.000 -0.038 0.000 0.982 126 Q CA 1.987 57.778 55.803 -0.020 0.000 0.838 126 Q CB -0.011 28.686 28.738 -0.068 0.000 0.899 126 Q HN 0.199 nan 8.270 nan 0.000 0.423 127 K N -0.370 119.977 120.400 -0.088 0.000 2.074 127 K HA -0.135 4.185 4.320 0.000 0.000 0.209 127 K C 2.054 178.653 176.600 -0.001 0.000 1.048 127 K CA 1.506 57.740 56.287 -0.088 0.000 0.926 127 K CB -0.316 32.065 32.500 -0.198 0.000 0.713 127 K HN 0.078 nan 8.250 nan 0.000 0.444 128 V N 0.515 120.452 119.914 0.038 0.000 2.379 128 V HA -0.194 3.926 4.120 0.000 0.000 0.245 128 V C 1.957 178.020 176.094 -0.050 0.000 1.044 128 V CA 1.670 64.003 62.300 0.055 0.000 1.036 128 V CB -0.322 31.610 31.823 0.182 0.000 0.664 128 V HN 0.336 nan 8.190 nan 0.000 0.453 129 E N -0.083 120.092 120.200 -0.041 0.000 2.110 129 E HA -0.219 4.131 4.350 0.000 0.000 0.193 129 E C 1.931 178.492 176.600 -0.065 0.000 0.988 129 E CA 1.343 57.691 56.400 -0.086 0.000 0.804 129 E CB -0.078 29.636 29.700 0.022 0.000 0.745 129 E HN 0.602 nan 8.360 nan 0.000 0.458 130 D N 0.249 120.629 120.400 -0.034 0.000 2.084 130 D HA -0.167 4.473 4.640 0.000 0.000 0.194 130 D C 1.887 178.172 176.300 -0.024 0.000 0.990 130 D CA 1.377 55.359 54.000 -0.030 0.000 0.826 130 D CB -0.369 40.418 40.800 -0.021 0.000 0.971 130 D HN 0.188 nan 8.370 nan 0.000 0.453 131 A N 0.758 123.585 122.820 0.012 0.000 1.940 131 A HA -0.154 4.166 4.320 0.000 0.000 0.219 131 A C 2.561 180.176 177.584 0.051 0.000 1.176 131 A CA 1.340 53.432 52.037 0.092 0.000 0.631 131 A CB -0.775 18.292 19.000 0.112 0.000 0.814 131 A HN 0.157 nan 8.150 nan 0.000 0.446 132 V N 1.244 121.121 119.914 -0.060 0.000 2.343 132 V HA -0.290 3.830 4.120 0.000 0.000 0.247 132 V C 2.724 178.772 176.094 -0.078 0.000 1.051 132 V CA 2.273 64.510 62.300 -0.106 0.000 1.036 132 V CB -0.935 30.701 31.823 -0.312 0.000 0.654 132 V HN 0.820 nan 8.190 nan 0.000 0.451 133 R N 0.706 121.157 120.500 -0.081 0.000 2.115 133 R HA -0.165 4.175 4.340 0.000 0.000 0.230 133 R C 2.033 178.258 176.300 -0.126 0.000 1.111 133 R CA 1.726 57.783 56.100 -0.072 0.000 0.976 133 R CB -0.437 29.833 30.300 -0.051 0.000 0.870 133 R HN 0.486 nan 8.270 nan 0.000 0.445 134 E N 1.369 121.453 120.200 -0.193 0.000 2.072 134 E HA -0.113 4.237 4.350 0.000 0.000 0.191 134 E C -0.041 176.172 176.600 -0.645 0.000 0.985 134 E CA 1.032 57.186 56.400 -0.410 0.000 0.801 134 E CB 0.247 29.669 29.700 -0.463 0.000 0.750 134 E HN 0.516 nan 8.360 nan 0.000 0.452 135 H N -0.612 118.318 119.070 -0.233 0.000 2.569 135 H HA 0.194 4.750 4.556 0.000 0.000 0.247 135 H C -2.043 173.168 175.328 -0.195 0.000 1.346 135 H CA -1.602 54.202 56.048 -0.408 0.000 1.502 135 H CB 1.395 30.603 29.762 -0.924 0.000 1.512 135 H HN 0.206 nan 8.280 nan 0.000 0.502 136 P HA -0.045 nan 4.420 nan 0.000 0.245 136 P C 0.752 178.115 177.300 0.104 0.000 1.206 136 P CA 0.586 63.709 63.100 0.038 0.000 0.781 136 P CB 0.456 32.163 31.700 0.010 0.000 0.994 137 D N -2.395 118.102 120.400 0.162 0.000 2.350 137 D HA -0.054 4.586 4.640 0.000 0.000 0.213 137 D C 0.370 176.876 176.300 0.344 0.000 1.031 137 D CA -0.063 54.069 54.000 0.221 0.000 0.861 137 D CB -0.720 40.206 40.800 0.211 0.000 0.926 137 D HN 0.068 nan 8.370 nan 0.000 0.520 138 Y N 1.621 121.968 120.300 0.078 0.000 2.301 138 Y HA 0.301 4.851 4.550 -0.000 0.000 0.328 138 Y C 1.208 177.144 175.900 0.059 0.000 1.242 138 Y CA -1.556 56.580 58.100 0.059 0.000 1.323 138 Y CB 0.621 39.105 38.460 0.040 0.000 1.266 138 Y HN -0.143 nan 8.280 nan 0.000 0.527 139 R N 1.455 122.058 120.500 0.171 0.000 2.346 139 R HA 0.624 4.964 4.340 0.000 0.000 0.311 139 R C -1.842 174.530 176.300 0.121 0.000 0.983 139 R CA -0.562 55.615 56.100 0.129 0.000 0.880 139 R CB 0.831 31.187 30.300 0.094 0.000 1.100 139 R HN 0.470 nan 8.270 nan 0.000 0.453 140 V N 5.073 125.058 119.914 0.119 0.000 2.432 140 V HA 0.290 4.410 4.120 0.000 0.000 0.275 140 V C -0.275 175.838 176.094 0.032 0.000 1.043 140 V CA -0.485 61.880 62.300 0.108 0.000 0.925 140 V CB 1.382 33.299 31.823 0.157 0.000 0.985 140 V HN 0.541 nan 8.190 nan 0.000 0.466 141 V N 5.791 125.737 119.914 0.053 0.000 2.525 141 V HA 0.527 4.647 4.120 0.000 0.000 0.299 141 V C -0.834 175.367 176.094 0.179 0.000 1.034 141 V CA -0.539 61.738 62.300 -0.037 0.000 0.863 141 V CB 1.733 33.363 31.823 -0.321 0.000 0.999 141 V HN 0.608 nan 8.190 nan 0.000 0.423 142 F N 2.439 122.377 119.950 -0.019 0.000 2.443 142 F HA 0.832 5.359 4.527 0.000 0.000 0.335 142 F C 0.508 176.345 175.800 0.063 0.000 1.104 142 F CA -0.935 57.093 58.000 0.047 0.000 1.013 142 F CB 1.937 41.009 39.000 0.120 0.000 1.136 142 F HN 0.476 nan 8.300 nan 0.000 0.470 143 T N 0.418 115.146 114.554 0.289 0.000 2.816 143 T HA 0.854 5.204 4.350 0.000 0.000 0.299 143 T C -0.761 174.107 174.700 0.280 0.000 1.230 143 T CA -0.286 61.981 62.100 0.278 0.000 1.007 143 T CB 1.949 70.975 68.868 0.264 0.000 1.289 143 T HN 1.064 nan 8.240 nan 0.000 0.508 144 G N 1.109 110.095 108.800 0.310 0.000 2.338 144 G HA2 0.424 4.384 3.960 0.000 0.000 0.295 144 G HA3 0.424 4.384 3.960 0.000 0.000 0.295 144 G C -2.075 173.012 174.900 0.311 0.000 1.461 144 G CA -0.663 44.588 45.100 0.251 0.000 0.817 144 G HN 0.956 nan 8.290 nan 0.000 0.556 145 H N 0.386 119.528 119.070 0.121 0.000 2.524 145 H HA 0.710 5.266 4.556 0.000 0.000 0.353 145 H C 0.754 176.105 175.328 0.038 0.000 1.136 145 H CA 0.609 56.707 56.048 0.083 0.000 1.193 145 H CB 1.943 31.752 29.762 0.078 0.000 1.558 145 H HN 1.045 nan 8.280 nan 0.000 0.515 146 S N 1.756 117.126 115.700 -0.550 0.000 4.064 146 S HA -0.334 4.136 4.470 0.000 0.000 0.625 146 S C 1.480 175.877 174.600 -0.338 0.000 2.010 146 S CA 1.326 59.310 58.200 -0.361 0.000 4.186 146 S CB -1.277 61.659 63.200 -0.439 0.000 0.211 146 S HN 0.703 nan 8.310 nan 0.000 0.605 147 L N 2.696 123.552 121.223 -0.612 0.000 2.191 147 L HA 0.187 4.527 4.340 0.000 0.000 0.212 147 L C 2.201 178.827 176.870 -0.408 0.000 1.103 147 L CA 2.868 57.331 54.840 -0.629 0.000 0.769 147 L CB -1.195 40.345 42.059 -0.865 0.000 0.908 147 L HN 0.646 nan 8.230 nan 0.000 0.438 148 G N -1.012 107.631 108.800 -0.261 0.000 2.422 148 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 148 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 148 G C 1.473 176.303 174.900 -0.117 0.000 1.140 148 G CA 0.432 45.462 45.100 -0.115 0.000 0.775 148 G HN 0.571 nan 8.290 nan 0.000 0.545 149 G N 0.920 109.653 108.800 -0.112 0.000 2.421 149 G HA2 0.126 4.086 3.960 0.000 0.000 0.217 149 G HA3 0.126 4.086 3.960 0.000 0.000 0.217 149 G C 1.968 176.772 174.900 -0.159 0.000 1.143 149 G CA 1.362 46.418 45.100 -0.073 0.000 0.784 149 G HN 0.567 nan 8.290 nan 0.000 0.541 150 A N 0.706 123.364 122.820 -0.270 0.000 1.873 150 A HA 0.135 4.455 4.320 0.000 0.000 0.215 150 A C 2.415 179.823 177.584 -0.293 0.000 1.186 150 A CA 1.115 52.959 52.037 -0.322 0.000 0.616 150 A CB -0.402 18.139 19.000 -0.764 0.000 0.823 150 A HN 0.332 nan 8.150 nan 0.000 0.442 151 L N -0.696 120.276 121.223 -0.419 0.000 2.017 151 L HA -0.200 4.140 4.340 0.000 0.000 0.208 151 L C 3.129 179.487 176.870 -0.852 0.000 1.073 151 L CA 1.135 55.608 54.840 -0.612 0.000 0.745 151 L CB -0.693 40.897 42.059 -0.781 0.000 0.894 151 L HN 0.433 nan 8.230 nan 0.000 0.432 152 A N -0.300 122.110 122.820 -0.683 0.000 1.948 152 A HA -0.233 4.087 4.320 0.000 0.000 0.220 152 A C 2.363 179.899 177.584 -0.080 0.000 1.177 152 A CA 2.515 54.414 52.037 -0.230 0.000 0.636 152 A CB -0.969 18.084 19.000 0.089 0.000 0.815 152 A HN 0.423 nan 8.150 nan 0.000 0.449 153 T N -0.552 113.930 114.554 -0.120 0.000 2.737 153 T HA -0.098 4.252 4.350 0.000 0.000 0.265 153 T C 1.885 176.548 174.700 -0.062 0.000 1.038 153 T CA 1.569 63.622 62.100 -0.078 0.000 1.144 153 T CB -0.386 68.438 68.868 -0.073 0.000 0.866 153 T HN 0.173 nan 8.240 nan 0.000 0.434 154 V N 1.610 121.466 119.914 -0.097 0.000 2.358 154 V HA -0.118 4.002 4.120 0.000 0.000 0.246 154 V C 2.868 178.770 176.094 -0.320 0.000 1.047 154 V CA 1.633 63.913 62.300 -0.033 0.000 1.035 154 V CB -1.155 30.690 31.823 0.036 0.000 0.658 154 V HN 0.513 nan 8.190 nan 0.000 0.452 155 A N 0.571 122.934 122.820 -0.761 0.000 1.898 155 A HA -0.066 4.254 4.320 0.000 0.000 0.216 155 A C 2.431 179.916 177.584 -0.166 0.000 1.181 155 A CA 1.883 53.207 52.037 -1.188 0.000 0.620 155 A CB -1.266 16.787 19.000 -1.577 0.000 0.819 155 A HN 0.514 nan 8.150 nan 0.000 0.442 156 G N -0.357 108.478 108.800 0.059 0.000 2.446 156 G HA2 -0.047 3.913 3.960 0.000 0.000 0.217 156 G HA3 -0.047 3.913 3.960 0.000 0.000 0.217 156 G C 1.760 176.647 174.900 -0.022 0.000 1.168 156 G CA 1.597 46.677 45.100 -0.033 0.000 0.771 156 G HN 0.824 nan 8.290 nan 0.000 0.551 157 A N 0.648 123.495 122.820 0.045 0.000 1.902 157 A HA -0.093 4.227 4.320 0.000 0.000 0.217 157 A C 2.123 179.838 177.584 0.219 0.000 1.181 157 A CA 2.271 54.425 52.037 0.194 0.000 0.623 157 A CB -0.499 18.739 19.000 0.397 0.000 0.818 157 A HN 0.360 nan 8.150 nan 0.000 0.443 158 D N -0.117 120.382 120.400 0.163 0.000 2.097 158 D HA -0.063 4.577 4.640 0.000 0.000 0.197 158 D C 1.776 178.200 176.300 0.207 0.000 0.984 158 D CA 1.070 55.197 54.000 0.212 0.000 0.826 158 D CB -0.185 40.813 40.800 0.331 0.000 0.973 158 D HN 0.392 nan 8.370 nan 0.000 0.460 159 L N -0.207 121.137 121.223 0.202 0.000 2.492 159 L HA 0.134 4.474 4.340 0.000 0.000 0.223 159 L C 1.237 178.105 176.870 -0.002 0.000 1.132 159 L CA 0.023 54.977 54.840 0.190 0.000 0.850 159 L CB -0.064 42.210 42.059 0.358 0.000 0.966 159 L HN -0.112 nan 8.230 nan 0.000 0.454 160 R N -0.069 120.400 120.500 -0.052 0.000 2.738 160 R HA 0.246 4.586 4.340 0.000 0.000 0.268 160 R C 1.089 177.313 176.300 -0.127 0.000 1.062 160 R CA 0.874 56.877 56.100 -0.163 0.000 1.158 160 R CB 0.167 30.390 30.300 -0.127 0.000 1.046 160 R HN 0.222 nan 8.270 nan 0.000 0.493 161 G N 0.902 109.597 108.800 -0.176 0.000 2.141 161 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 161 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 161 G C 0.010 174.844 174.900 -0.111 0.000 0.984 161 G CA 0.166 45.204 45.100 -0.104 0.000 0.660 161 G HN 0.691 nan 8.290 nan 0.000 0.525 162 N N -0.028 118.542 118.700 -0.218 0.000 2.467 162 N HA 0.475 5.215 4.740 0.000 0.000 0.278 162 N C 1.536 176.993 175.510 -0.088 0.000 1.306 162 N CA 1.116 54.085 53.050 -0.135 0.000 0.905 162 N CB 0.316 38.753 38.487 -0.084 0.000 1.236 162 N HN 1.163 nan 8.380 nan 0.000 0.509 163 G N 0.274 109.027 108.800 -0.079 0.000 2.268 163 G HA2 -0.282 3.678 3.960 0.000 0.000 0.240 163 G HA3 -0.282 3.678 3.960 0.000 0.000 0.240 163 G C -0.338 174.627 174.900 0.108 0.000 1.010 163 G CA 0.614 45.743 45.100 0.048 0.000 0.618 163 G HN 0.432 nan 8.290 nan 0.000 0.516 164 Y N 0.462 120.776 120.300 0.023 0.000 2.442 164 Y HA 0.773 5.323 4.550 0.000 0.000 0.344 164 Y C -0.559 175.335 175.900 -0.009 0.000 0.976 164 Y CA -2.277 55.835 58.100 0.019 0.000 1.040 164 Y CB 0.949 39.431 38.460 0.037 0.000 1.228 164 Y HN -0.040 nan 8.280 nan 0.000 0.451 165 D N 3.114 123.544 120.400 0.049 0.000 2.382 165 D HA 0.328 4.968 4.640 0.000 0.000 0.240 165 D C -0.447 175.838 176.300 -0.024 0.000 1.146 165 D CA 0.490 54.467 54.000 -0.039 0.000 0.897 165 D CB 1.197 41.992 40.800 -0.008 0.000 1.197 165 D HN 0.647 nan 8.370 nan 0.000 0.432 166 I N 1.678 122.161 120.570 -0.146 0.000 2.439 166 I HA 0.142 4.312 4.170 0.000 0.000 0.285 166 I C -0.457 175.529 176.117 -0.218 0.000 1.021 166 I CA -0.854 60.302 61.300 -0.241 0.000 1.091 166 I CB 1.728 39.426 38.000 -0.502 0.000 1.242 166 I HN -0.013 nan 8.210 nan 0.000 0.439 167 D N 5.416 125.734 120.400 -0.138 0.000 2.210 167 D HA 0.500 5.140 4.640 0.000 0.000 0.249 167 D C -0.593 175.645 176.300 -0.104 0.000 1.062 167 D CA -0.061 53.886 54.000 -0.090 0.000 0.891 167 D CB 2.374 43.231 40.800 0.094 0.000 1.186 167 D HN 0.031 nan 8.370 nan 0.000 0.432 168 V N 2.688 122.514 119.914 -0.147 0.000 2.531 168 V HA 0.415 4.535 4.120 0.000 0.000 0.301 168 V C -0.861 175.157 176.094 -0.128 0.000 1.034 168 V CA -0.776 61.491 62.300 -0.055 0.000 0.865 168 V CB 1.166 32.943 31.823 -0.077 0.000 0.995 168 V HN 0.345 nan 8.190 nan 0.000 0.424 169 F N 3.076 123.005 119.950 -0.035 0.000 2.382 169 F HA 0.565 5.092 4.527 0.000 0.000 0.361 169 F C 0.582 176.266 175.800 -0.195 0.000 1.109 169 F CA -0.440 57.510 58.000 -0.084 0.000 1.031 169 F CB 1.947 40.950 39.000 0.005 0.000 1.234 169 F HN 0.482 nan 8.300 nan 0.000 0.445 170 S N 2.188 117.751 115.700 -0.228 0.000 2.501 170 S HA 0.724 5.194 4.470 0.000 0.000 0.301 170 S C -1.363 172.928 174.600 -0.516 0.000 1.096 170 S CA -0.704 57.373 58.200 -0.205 0.000 1.063 170 S CB 1.113 64.249 63.200 -0.106 0.000 1.042 170 S HN 0.395 nan 8.310 nan 0.000 0.494 171 Y N 0.664 120.913 120.300 -0.084 0.000 2.338 171 Y HA 0.587 5.137 4.550 0.000 0.000 0.328 171 Y C 1.131 176.751 175.900 -0.467 0.000 0.965 171 Y CA -0.235 57.652 58.100 -0.355 0.000 1.208 171 Y CB 1.576 39.801 38.460 -0.393 0.000 1.132 171 Y HN 1.205 nan 8.280 nan 0.000 0.469 172 G N 1.886 110.539 108.800 -0.245 0.000 2.221 172 G HA2 -0.136 3.824 3.960 0.000 0.000 0.265 172 G HA3 -0.136 3.824 3.960 0.000 0.000 0.265 172 G C 0.155 175.139 174.900 0.139 0.000 1.041 172 G CA 0.044 45.230 45.100 0.143 0.000 0.807 172 G HN 0.979 nan 8.290 nan 0.000 0.502 173 A N 0.690 123.551 122.820 0.069 0.000 2.388 173 A HA 0.757 5.077 4.320 0.000 0.000 0.257 173 A C -0.832 176.853 177.584 0.169 0.000 1.095 173 A CA -0.777 51.298 52.037 0.063 0.000 0.791 173 A CB 0.759 19.766 19.000 0.013 0.000 1.029 173 A HN 0.328 nan 8.150 nan 0.000 0.489 174 P HA 0.178 nan 4.420 nan 0.000 0.274 174 P C -0.539 176.850 177.300 0.150 0.000 1.246 174 P CA -0.346 62.856 63.100 0.170 0.000 0.795 174 P CB 0.632 32.471 31.700 0.231 0.000 1.006 175 R N 0.121 120.605 120.500 -0.026 0.000 2.694 175 R HA 0.182 4.522 4.340 0.000 0.000 0.268 175 R C 0.834 177.267 176.300 0.221 0.000 1.061 175 R CA -0.334 55.676 56.100 -0.149 0.000 1.133 175 R CB 0.142 30.262 30.300 -0.300 0.000 1.020 175 R HN 0.280 nan 8.270 nan 0.000 0.475 176 V N 0.732 120.831 119.914 0.309 0.000 3.477 176 V HA 0.308 4.428 4.120 0.000 0.000 0.297 176 V C 0.336 176.788 176.094 0.597 0.000 1.433 176 V CA 1.173 63.786 62.300 0.521 0.000 1.052 176 V CB 0.693 32.741 31.823 0.374 0.000 0.895 176 V HN 1.022 nan 8.190 nan 0.000 0.438 177 G N 0.461 109.555 108.800 0.492 0.000 2.428 177 G HA2 0.209 4.169 3.960 0.000 0.000 0.305 177 G HA3 0.209 4.169 3.960 0.000 0.000 0.305 177 G C -1.046 173.849 174.900 -0.007 0.000 1.260 177 G CA -0.052 45.220 45.100 0.286 0.000 0.853 177 G HN 0.308 nan 8.290 nan 0.000 0.480 178 N N -0.680 118.003 118.700 -0.027 0.000 2.514 178 N HA 0.353 5.093 4.740 0.000 0.000 0.299 178 N C 1.223 176.755 175.510 0.036 0.000 1.292 178 N CA -0.503 52.498 53.050 -0.083 0.000 0.963 178 N CB 0.636 39.060 38.487 -0.106 0.000 1.124 178 N HN 0.496 nan 8.380 nan 0.000 0.580 179 R N -0.632 119.880 120.500 0.020 0.000 2.073 179 R HA 0.060 4.400 4.340 0.000 0.000 0.234 179 R C 2.071 178.417 176.300 0.077 0.000 1.134 179 R CA 1.970 58.095 56.100 0.041 0.000 0.952 179 R CB -1.113 29.200 30.300 0.021 0.000 0.850 179 R HN 0.723 nan 8.270 nan 0.000 0.433 180 A N -0.196 122.674 122.820 0.083 0.000 1.908 180 A HA -0.205 4.115 4.320 0.000 0.000 0.218 180 A C 2.092 179.817 177.584 0.236 0.000 1.181 180 A CA 1.559 53.666 52.037 0.117 0.000 0.627 180 A CB -0.864 18.176 19.000 0.066 0.000 0.818 180 A HN 0.460 nan 8.150 nan 0.000 0.445 181 F N 0.849 120.821 119.950 0.037 0.000 2.146 181 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 181 F C 2.566 178.454 175.800 0.147 0.000 1.096 181 F CA 0.588 58.640 58.000 0.088 0.000 1.275 181 F CB -0.854 38.169 39.000 0.038 0.000 1.008 181 F HN 0.262 nan 8.300 nan 0.000 0.480 182 A N -0.110 122.749 122.820 0.066 0.000 1.902 182 A HA -0.194 4.126 4.320 0.000 0.000 0.217 182 A C 2.167 179.750 177.584 -0.001 0.000 1.181 182 A CA 1.759 53.773 52.037 -0.038 0.000 0.623 182 A CB -0.825 18.179 19.000 0.006 0.000 0.818 182 A HN 0.488 nan 8.150 nan 0.000 0.443 183 E N -1.350 118.890 120.200 0.068 0.000 2.051 183 E HA -0.173 4.177 4.350 0.000 0.000 0.192 183 E C 1.738 178.382 176.600 0.073 0.000 0.991 183 E CA 1.313 57.749 56.400 0.060 0.000 0.799 183 E CB -0.298 29.451 29.700 0.082 0.000 0.748 183 E HN 0.663 nan 8.360 nan 0.000 0.449 184 F N 1.379 121.342 119.950 0.022 0.000 2.065 184 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 184 F C 1.880 177.661 175.800 -0.031 0.000 1.112 184 F CA 1.484 59.507 58.000 0.038 0.000 1.212 184 F CB -0.178 38.923 39.000 0.168 0.000 0.975 184 F HN -0.069 nan 8.300 nan 0.000 0.476 185 L N -0.650 120.518 121.223 -0.093 0.000 2.191 185 L HA -0.206 4.134 4.340 0.000 0.000 0.212 185 L C 2.240 178.960 176.870 -0.249 0.000 1.103 185 L CA 1.559 56.247 54.840 -0.254 0.000 0.769 185 L CB -1.044 40.839 42.059 -0.294 0.000 0.908 185 L HN 0.161 nan 8.230 nan 0.000 0.438 186 T N -0.691 113.755 114.554 -0.180 0.000 2.821 186 T HA -0.116 4.234 4.350 0.000 0.000 0.267 186 T C 1.728 176.320 174.700 -0.180 0.000 1.046 186 T CA 1.657 63.664 62.100 -0.155 0.000 1.139 186 T CB -0.083 68.727 68.868 -0.097 0.000 0.871 186 T HN 0.367 nan 8.240 nan 0.000 0.454 187 V N -0.996 118.793 119.914 -0.209 0.000 3.644 187 V HA 0.287 4.407 4.120 0.000 0.000 0.267 187 V C 0.912 176.840 176.094 -0.276 0.000 1.277 187 V CA -0.307 61.873 62.300 -0.201 0.000 1.096 187 V CB -0.736 31.009 31.823 -0.131 0.000 0.828 187 V HN 0.304 nan 8.190 nan 0.000 0.446 188 Q N 2.618 122.148 119.800 -0.450 0.000 2.304 188 Q HA 0.112 4.452 4.340 0.000 0.000 0.315 188 Q C 0.556 176.385 176.000 -0.284 0.000 1.075 188 Q CA 0.951 56.458 55.803 -0.492 0.000 0.988 188 Q CB 0.580 28.898 28.738 -0.699 0.000 1.146 188 Q HN 0.825 nan 8.270 nan 0.000 0.383 189 T N -0.038 114.391 114.554 -0.209 0.000 2.880 189 T HA 0.623 4.973 4.350 0.000 0.000 0.279 189 T C 0.629 175.246 174.700 -0.138 0.000 0.990 189 T CA -0.154 61.858 62.100 -0.146 0.000 0.938 189 T CB 1.344 70.151 68.868 -0.101 0.000 1.206 189 T HN 1.005 nan 8.240 nan 0.000 0.573 190 G N -0.626 108.106 108.800 -0.113 0.000 2.326 190 G HA2 0.401 4.361 3.960 0.000 0.000 0.286 190 G HA3 0.401 4.361 3.960 0.000 0.000 0.286 190 G C 0.602 175.420 174.900 -0.136 0.000 1.096 190 G CA 0.049 45.079 45.100 -0.116 0.000 1.003 190 G HN 2.421 nan 8.290 nan 0.000 0.503 191 G N -1.784 106.943 108.800 -0.122 0.000 2.539 191 G HA2 0.501 4.461 3.960 0.000 0.000 0.686 191 G HA3 0.501 4.461 3.960 0.000 0.000 0.686 191 G C -0.466 174.324 174.900 -0.184 0.000 1.258 191 G CA 0.049 45.068 45.100 -0.135 0.000 0.846 191 G HN 1.553 nan 8.290 nan 0.000 0.647 192 T N 1.053 115.474 114.554 -0.222 0.000 2.807 192 T HA 0.550 4.900 4.350 0.000 0.000 0.279 192 T C -0.104 174.295 174.700 -0.502 0.000 0.993 192 T CA -0.457 61.410 62.100 -0.390 0.000 0.970 192 T CB 1.685 70.240 68.868 -0.522 0.000 0.950 192 T HN 1.215 nan 8.240 nan 0.000 0.441 193 L N 4.281 125.220 121.223 -0.474 0.000 2.278 193 L HA 0.439 4.779 4.340 0.000 0.000 0.287 193 L C -1.448 175.114 176.870 -0.512 0.000 1.072 193 L CA -0.494 54.104 54.840 -0.405 0.000 0.819 193 L CB -0.341 41.559 42.059 -0.266 0.000 1.176 193 L HN 0.588 nan 8.230 nan 0.000 0.435 194 Y N 5.111 125.189 120.300 -0.371 0.000 2.595 194 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 194 Y C 0.394 176.143 175.900 -0.252 0.000 0.996 194 Y CA -0.375 57.549 58.100 -0.294 0.000 1.260 194 Y CB 0.504 38.605 38.460 -0.599 0.000 1.108 194 Y HN 0.550 nan 8.280 nan 0.000 0.509 195 R N 4.512 125.029 120.500 0.028 0.000 2.205 195 R HA 0.485 4.825 4.340 0.000 0.000 0.342 195 R C -1.215 175.086 176.300 0.002 0.000 1.058 195 R CA -0.182 55.891 56.100 -0.045 0.000 0.904 195 R CB 0.002 30.270 30.300 -0.055 0.000 1.089 195 R HN 0.660 nan 8.270 nan 0.000 0.471 196 I N 4.186 124.683 120.570 -0.122 0.000 2.354 196 I HA 0.274 4.444 4.170 0.000 0.000 0.292 196 I C 0.295 176.558 176.117 0.243 0.000 0.989 196 I CA -0.493 60.802 61.300 -0.008 0.000 1.188 196 I CB 2.028 39.891 38.000 -0.228 0.000 1.342 196 I HN 0.632 nan 8.210 nan 0.000 0.457 197 T N 1.329 116.127 114.554 0.406 0.000 2.916 197 T HA 0.428 4.778 4.350 0.000 0.000 0.292 197 T C -0.929 174.109 174.700 0.564 0.000 1.064 197 T CA -0.749 61.694 62.100 0.570 0.000 1.011 197 T CB 1.982 71.074 68.868 0.372 0.000 1.152 197 T HN 0.596 nan 8.240 nan 0.000 0.510 198 H N 1.464 120.725 119.070 0.318 0.000 2.547 198 H HA 0.340 4.896 4.556 0.000 0.000 0.342 198 H C 1.303 176.741 175.328 0.184 0.000 1.048 198 H CA 0.221 56.243 56.048 -0.043 0.000 1.204 198 H CB 1.572 30.979 29.762 -0.592 0.000 1.493 198 H HN 1.240 nan 8.280 nan 0.000 0.511 199 T N 2.904 117.288 114.554 -0.282 0.000 1.863 199 T HA -0.412 3.938 4.350 0.000 0.000 0.084 199 T C 0.969 175.845 174.700 0.293 0.000 1.787 199 T CA 2.017 64.124 62.100 0.012 0.000 0.730 199 T CB -1.174 67.449 68.868 -0.410 0.000 0.778 199 T HN 0.799 nan 8.240 nan 0.000 0.392 200 N N 1.973 120.732 118.700 0.100 0.000 2.458 200 N HA 0.241 4.981 4.740 0.000 0.000 0.274 200 N C -0.631 174.960 175.510 0.136 0.000 1.242 200 N CA 0.057 53.182 53.050 0.125 0.000 0.904 200 N CB -0.054 38.486 38.487 0.089 0.000 1.206 200 N HN 0.773 nan 8.380 nan 0.000 0.510 201 D N 0.918 121.437 120.400 0.198 0.000 2.533 201 D HA -0.089 4.551 4.640 0.000 0.000 0.236 201 D C 1.075 177.486 176.300 0.185 0.000 1.137 201 D CA -0.048 54.112 54.000 0.267 0.000 0.867 201 D CB 0.773 41.837 40.800 0.439 0.000 1.170 201 D HN 0.346 nan 8.370 nan 0.000 0.474 202 I N 3.740 124.388 120.570 0.131 0.000 2.546 202 I HA -0.191 3.979 4.170 0.000 0.000 0.255 202 I C 1.722 177.858 176.117 0.032 0.000 1.163 202 I CA 0.418 61.757 61.300 0.065 0.000 1.457 202 I CB 0.334 38.361 38.000 0.045 0.000 1.092 202 I HN 0.326 nan 8.210 nan 0.000 0.434 203 V N 2.241 122.152 119.914 -0.005 0.000 2.358 203 V HA -0.109 4.011 4.120 0.000 0.000 0.246 203 V C -0.586 175.567 176.094 0.098 0.000 1.047 203 V CA 1.765 64.060 62.300 -0.009 0.000 1.035 203 V CB -2.000 29.729 31.823 -0.157 0.000 0.658 203 V HN 0.371 nan 8.190 nan 0.000 0.452 204 P HA -0.042 nan 4.420 nan 0.000 0.234 204 P C 1.231 178.689 177.300 0.263 0.000 1.167 204 P CA 0.935 64.194 63.100 0.265 0.000 0.763 204 P CB -0.090 31.738 31.700 0.212 0.000 0.835 205 R N -1.318 119.252 120.500 0.116 0.000 2.359 205 R HA 0.278 4.618 4.340 0.000 0.000 0.231 205 R C 0.299 176.565 176.300 -0.057 0.000 0.913 205 R CA 0.121 56.248 56.100 0.044 0.000 1.075 205 R CB -0.073 30.243 30.300 0.027 0.000 1.087 205 R HN 0.198 nan 8.270 nan 0.000 0.515 206 L N 0.081 121.249 121.223 -0.091 0.000 2.354 206 L HA 0.544 4.884 4.340 0.000 0.000 0.264 206 L C -2.419 174.270 176.870 -0.301 0.000 1.008 206 L CA -2.729 51.966 54.840 -0.241 0.000 0.819 206 L CB 2.340 44.294 42.059 -0.175 0.000 1.339 206 L HN -0.226 nan 8.230 nan 0.000 0.420 207 P HA 0.174 nan 4.420 nan 0.000 0.273 207 P C -2.579 174.296 177.300 -0.707 0.000 1.250 207 P CA -1.071 61.439 63.100 -0.982 0.000 0.793 207 P CB -0.108 30.738 31.700 -1.424 0.000 1.011 208 P HA 0.141 nan 4.420 nan 0.000 0.272 208 P C 0.761 178.055 177.300 -0.010 0.000 1.230 208 P CA 0.002 62.971 63.100 -0.219 0.000 0.788 208 P CB 0.493 32.158 31.700 -0.058 0.000 0.949 209 R N 1.209 121.723 120.500 0.023 0.000 2.148 209 R HA -0.104 4.236 4.340 0.000 0.000 0.227 209 R C 1.452 177.785 176.300 0.055 0.000 1.103 209 R CA 1.286 57.421 56.100 0.059 0.000 0.983 209 R CB -0.520 29.794 30.300 0.024 0.000 0.874 209 R HN 0.525 nan 8.270 nan 0.000 0.451 210 E N 0.028 120.242 120.200 0.024 0.000 2.265 210 E HA -0.112 4.238 4.350 0.000 0.000 0.196 210 E C 0.870 177.355 176.600 -0.192 0.000 0.996 210 E CA 0.892 57.234 56.400 -0.097 0.000 0.832 210 E CB -0.201 29.394 29.700 -0.174 0.000 0.756 210 E HN 0.248 nan 8.360 nan 0.000 0.491 211 F N -0.550 119.419 119.950 0.031 0.000 2.731 211 F HA 0.269 4.796 4.527 0.000 0.000 0.304 211 F C 1.449 177.333 175.800 0.140 0.000 1.133 211 F CA 0.435 58.505 58.000 0.117 0.000 1.380 211 F CB 0.409 39.493 39.000 0.139 0.000 1.079 211 F HN 0.077 nan 8.300 nan 0.000 0.550 212 G N -0.746 108.148 108.800 0.157 0.000 2.132 212 G HA2 -0.304 3.656 3.960 0.000 0.000 0.228 212 G HA3 -0.304 3.656 3.960 0.000 0.000 0.228 212 G C -0.230 174.629 174.900 -0.067 0.000 1.000 212 G CA -0.547 44.564 45.100 0.018 0.000 0.693 212 G HN 0.300 nan 8.290 nan 0.000 0.515 213 Y N 0.478 120.791 120.300 0.021 0.000 2.352 213 Y HA 0.733 5.283 4.550 0.000 0.000 0.326 213 Y C 0.823 176.698 175.900 -0.041 0.000 1.166 213 Y CA -0.278 57.818 58.100 -0.007 0.000 1.182 213 Y CB 2.140 40.571 38.460 -0.047 0.000 1.216 213 Y HN 0.133 nan 8.280 nan 0.000 0.474 214 S N 0.425 116.174 115.700 0.082 0.000 2.632 214 S HA 0.447 4.917 4.470 0.000 0.000 0.289 214 S C -1.644 172.935 174.600 -0.036 0.000 1.115 214 S CA -0.739 57.477 58.200 0.028 0.000 0.889 214 S CB 1.084 64.304 63.200 0.034 0.000 1.116 214 S HN 0.522 nan 8.310 nan 0.000 0.486 215 H N 1.067 120.157 119.070 0.033 0.000 2.472 215 H HA 0.516 5.072 4.556 0.000 0.000 0.338 215 H C 0.287 175.595 175.328 -0.034 0.000 1.133 215 H CA -0.398 55.652 56.048 0.003 0.000 1.216 215 H CB 1.631 31.390 29.762 -0.006 0.000 1.497 215 H HN 0.720 nan 8.280 nan 0.000 0.500 216 S N 1.585 117.347 115.700 0.103 0.000 2.641 216 S HA 0.348 4.818 4.470 0.000 0.000 0.261 216 S C 0.400 174.986 174.600 -0.024 0.000 1.257 216 S CA -0.762 57.434 58.200 -0.006 0.000 0.983 216 S CB 1.351 64.503 63.200 -0.079 0.000 0.990 216 S HN 0.481 nan 8.310 nan 0.000 0.572 217 S N 1.162 116.823 115.700 -0.064 0.000 2.536 217 S HA 0.721 5.191 4.470 0.000 0.000 0.287 217 S C -2.804 171.731 174.600 -0.109 0.000 1.101 217 S CA -1.521 56.629 58.200 -0.084 0.000 0.950 217 S CB 1.350 64.507 63.200 -0.071 0.000 1.056 217 S HN 0.717 nan 8.310 nan 0.000 0.481 218 P HA 0.434 nan 4.420 nan 0.000 0.310 218 P C -1.311 175.885 177.300 -0.174 0.000 1.309 218 P CA -0.496 62.502 63.100 -0.171 0.000 0.769 218 P CB 0.726 32.276 31.700 -0.251 0.000 1.327 219 E N -0.681 119.389 120.200 -0.216 0.000 2.248 219 E HA 0.328 4.678 4.350 0.000 0.000 0.267 219 E C -1.581 174.940 176.600 -0.131 0.000 0.877 219 E CA -0.668 55.656 56.400 -0.126 0.000 0.759 219 E CB 1.120 30.748 29.700 -0.120 0.000 1.182 219 E HN 0.308 nan 8.360 nan 0.000 0.418 220 Y N 3.426 123.789 120.300 0.104 0.000 2.478 220 Y HA 0.259 4.809 4.550 0.000 0.000 0.329 220 Y C -0.836 175.217 175.900 0.254 0.000 0.967 220 Y CA -0.756 57.459 58.100 0.192 0.000 1.255 220 Y CB 0.704 39.257 38.460 0.154 0.000 1.103 220 Y HN 0.495 nan 8.280 nan 0.000 0.497 221 W N 6.681 128.080 121.300 0.166 0.000 2.335 221 W HA 0.578 5.238 4.660 0.000 0.000 0.307 221 W C -1.076 175.524 176.519 0.135 0.000 1.117 221 W CA -1.765 55.653 57.345 0.123 0.000 1.228 221 W CB 0.478 29.970 29.460 0.054 0.000 1.240 221 W HN 0.355 nan 8.180 nan 0.000 0.468 222 I N 8.051 128.534 120.570 -0.146 0.000 2.396 222 I HA 0.052 4.222 4.170 0.000 0.000 0.289 222 I C 1.130 176.814 176.117 -0.721 0.000 1.056 222 I CA 0.067 61.197 61.300 -0.283 0.000 1.365 222 I CB 0.950 38.893 38.000 -0.094 0.000 1.407 222 I HN 0.489 nan 8.210 nan 0.000 0.509 223 K N 3.231 123.212 120.400 -0.698 0.000 2.323 223 K HA 0.059 4.379 4.320 0.000 0.000 0.197 223 K C 0.777 177.143 176.600 -0.389 0.000 1.043 223 K CA 0.135 55.935 56.287 -0.811 0.000 0.997 223 K CB 0.175 32.274 32.500 -0.668 0.000 0.807 223 K HN 0.739 nan 8.250 nan 0.000 0.497 224 S N 1.007 116.589 115.700 -0.197 0.000 2.563 224 S HA 0.161 4.631 4.470 0.000 0.000 0.284 224 S C 0.717 175.345 174.600 0.047 0.000 1.331 224 S CA -0.656 57.514 58.200 -0.051 0.000 1.047 224 S CB 0.909 64.121 63.200 0.019 0.000 0.859 224 S HN 0.262 nan 8.310 nan 0.000 0.514 225 G N 0.856 109.666 108.800 0.017 0.000 2.616 225 G HA2 0.436 4.396 3.960 0.000 0.000 0.268 225 G HA3 0.436 4.396 3.960 0.000 0.000 0.268 225 G C -0.236 174.692 174.900 0.046 0.000 1.213 225 G CA -0.800 44.307 45.100 0.012 0.000 0.926 225 G HN 0.759 nan 8.290 nan 0.000 0.523 226 T N 1.178 115.724 114.554 -0.013 0.000 2.888 226 T HA 0.216 4.566 4.350 0.000 0.000 0.301 226 T C 1.143 175.358 174.700 -0.809 0.000 1.001 226 T CA 0.430 62.370 62.100 -0.266 0.000 1.147 226 T CB 0.025 68.851 68.868 -0.071 0.000 0.931 226 T HN 0.611 nan 8.240 nan 0.000 0.541 227 L N 1.564 121.588 121.223 -1.998 0.000 4.351 227 L HA -0.152 4.188 4.340 0.000 0.000 0.410 227 L C -0.206 176.120 176.870 -0.907 0.000 1.150 227 L CA -0.034 53.651 54.840 -1.924 0.000 0.961 227 L CB -1.993 39.513 42.059 -0.922 0.000 2.130 227 L HN 0.404 nan 8.230 nan 0.000 0.787 228 V N -0.465 119.159 119.914 -0.484 0.000 2.448 228 V HA 0.461 4.581 4.120 0.000 0.000 0.295 228 V C -1.817 174.461 176.094 0.307 0.000 1.025 228 V CA -1.572 60.712 62.300 -0.026 0.000 0.859 228 V CB 1.689 33.496 31.823 -0.026 0.000 0.988 228 V HN -0.127 nan 8.190 nan 0.000 0.431 229 P HA 0.091 nan 4.420 nan 0.000 0.266 229 P C -0.601 176.830 177.300 0.218 0.000 1.193 229 P CA 0.088 63.359 63.100 0.286 0.000 0.770 229 P CB 0.412 32.228 31.700 0.193 0.000 0.836 230 V N 2.604 122.662 119.914 0.240 0.000 2.481 230 V HA 0.452 4.572 4.120 0.000 0.000 0.286 230 V C 0.841 177.118 176.094 0.305 0.000 1.042 230 V CA -0.258 62.174 62.300 0.220 0.000 0.928 230 V CB 1.198 33.066 31.823 0.076 0.000 0.986 230 V HN 0.731 nan 8.190 nan 0.000 0.462 231 T N 1.364 115.970 114.554 0.086 0.000 2.938 231 T HA 0.422 4.772 4.350 0.000 0.000 0.285 231 T C 1.056 175.585 174.700 -0.286 0.000 1.028 231 T CA -0.688 61.262 62.100 -0.250 0.000 1.005 231 T CB 1.387 70.146 68.868 -0.182 0.000 1.157 231 T HN 0.698 nan 8.240 nan 0.000 0.550 232 R N 0.798 120.935 120.500 -0.606 0.000 2.241 232 R HA -0.033 4.307 4.340 0.000 0.000 0.224 232 R C 1.089 177.396 176.300 0.012 0.000 1.101 232 R CA 1.634 57.639 56.100 -0.157 0.000 0.995 232 R CB -0.907 29.275 30.300 -0.196 0.000 0.870 232 R HN 0.649 nan 8.270 nan 0.000 0.463 233 N N 0.518 119.197 118.700 -0.035 0.000 2.461 233 N HA -0.031 4.709 4.740 0.000 0.000 0.188 233 N C 0.099 175.620 175.510 0.018 0.000 1.134 233 N CA 0.525 53.578 53.050 0.005 0.000 0.878 233 N CB 0.330 38.806 38.487 -0.018 0.000 0.972 233 N HN 0.258 nan 8.380 nan 0.000 0.456 234 D N 0.208 120.625 120.400 0.029 0.000 2.349 234 D HA 0.126 4.766 4.640 0.000 0.000 0.214 234 D C 0.018 176.325 176.300 0.013 0.000 1.063 234 D CA 0.290 54.289 54.000 -0.003 0.000 0.847 234 D CB 0.889 41.681 40.800 -0.014 0.000 0.933 234 D HN 0.298 nan 8.370 nan 0.000 0.513 235 I N 1.721 122.376 120.570 0.142 0.000 2.328 235 I HA 0.162 4.332 4.170 0.000 0.000 0.287 235 I C -0.316 175.962 176.117 0.269 0.000 1.012 235 I CA -0.686 60.759 61.300 0.242 0.000 1.195 235 I CB 2.041 40.319 38.000 0.464 0.000 1.350 235 I HN -0.406 nan 8.210 nan 0.000 0.464 236 V N 6.771 126.834 119.914 0.248 0.000 2.370 236 V HA 0.212 4.332 4.120 0.000 0.000 0.279 236 V C 0.378 176.623 176.094 0.251 0.000 1.029 236 V CA -0.785 61.668 62.300 0.255 0.000 0.870 236 V CB 1.534 33.527 31.823 0.283 0.000 0.984 236 V HN 0.635 nan 8.190 nan 0.000 0.451 237 K N 5.819 126.309 120.400 0.149 0.000 2.310 237 K HA 0.449 4.769 4.320 0.000 0.000 0.290 237 K C -0.919 175.636 176.600 -0.075 0.000 1.077 237 K CA -0.269 55.962 56.287 -0.094 0.000 0.922 237 K CB 0.310 32.750 32.500 -0.101 0.000 1.057 237 K HN 0.619 nan 8.250 nan 0.000 0.479 238 I N 4.780 125.286 120.570 -0.106 0.000 2.355 238 I HA 0.167 4.337 4.170 0.000 0.000 0.288 238 I C 0.051 176.096 176.117 -0.121 0.000 0.999 238 I CA -0.582 60.671 61.300 -0.079 0.000 1.163 238 I CB 1.577 39.537 38.000 -0.067 0.000 1.316 238 I HN 0.546 nan 8.210 nan 0.000 0.454 239 E N 4.499 124.645 120.200 -0.091 0.000 2.283 239 E HA 0.709 5.059 4.350 0.000 0.000 0.267 239 E C -0.063 176.497 176.600 -0.067 0.000 1.045 239 E CA -0.745 55.604 56.400 -0.085 0.000 0.884 239 E CB 1.731 31.393 29.700 -0.064 0.000 1.106 239 E HN 0.813 nan 8.360 nan 0.000 0.408 240 G N 1.443 110.206 108.800 -0.060 0.000 3.069 240 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 240 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 240 G C -0.511 174.366 174.900 -0.038 0.000 1.161 240 G CA -1.034 44.039 45.100 -0.045 0.000 0.804 240 G HN 0.436 nan 8.290 nan 0.000 0.608 241 I N 2.496 123.051 120.570 -0.024 0.000 2.668 241 I HA 0.074 4.244 4.170 0.000 0.000 0.285 241 I C 0.814 176.934 176.117 0.005 0.000 1.168 241 I CA 0.776 62.073 61.300 -0.006 0.000 1.424 241 I CB 0.438 38.438 38.000 -0.002 0.000 1.377 241 I HN 0.735 nan 8.210 nan 0.000 0.560 242 D N 3.530 123.949 120.400 0.031 0.000 3.068 242 D HA -0.151 4.489 4.640 0.000 0.000 0.218 242 D C 0.248 176.547 176.300 -0.002 0.000 1.145 242 D CA 0.981 55.002 54.000 0.035 0.000 0.896 242 D CB -0.932 39.881 40.800 0.022 0.000 1.105 242 D HN 0.660 nan 8.370 nan 0.000 0.423 243 A N 0.295 123.099 122.820 -0.027 0.000 2.425 243 A HA 0.499 4.819 4.320 0.000 0.000 0.242 243 A C 1.128 178.660 177.584 -0.087 0.000 1.077 243 A CA 0.828 52.830 52.037 -0.058 0.000 0.781 243 A CB 0.503 19.457 19.000 -0.077 0.000 1.020 243 A HN 0.300 nan 8.150 nan 0.000 0.494 244 T N -1.763 112.733 114.554 -0.096 0.000 2.950 244 T HA 0.686 5.036 4.350 0.000 0.000 0.288 244 T C 0.799 175.393 174.700 -0.177 0.000 1.035 244 T CA 0.187 62.210 62.100 -0.129 0.000 1.028 244 T CB 1.602 70.415 68.868 -0.093 0.000 1.109 244 T HN 2.370 nan 8.240 nan 0.000 0.514 245 G N -0.651 107.997 108.800 -0.253 0.000 2.211 245 G HA2 0.070 4.030 3.960 0.000 0.000 0.201 245 G HA3 0.070 4.030 3.960 0.000 0.000 0.201 245 G C 0.460 174.964 174.900 -0.659 0.000 0.997 245 G CA 0.153 45.070 45.100 -0.305 0.000 0.652 245 G HN 1.303 nan 8.290 nan 0.000 0.500 246 G N -0.132 108.149 108.800 -0.865 0.000 3.069 246 G HA2 0.377 4.337 3.960 0.000 0.000 0.205 246 G HA3 0.377 4.337 3.960 0.000 0.000 0.205 246 G C 1.031 174.945 174.900 -1.644 0.000 1.771 246 G CA 1.057 45.073 45.100 -1.807 0.000 0.739 246 G HN 0.325 nan 8.290 nan 0.000 0.784 247 N N 0.764 118.918 118.700 -0.910 0.000 2.270 247 N HA -0.089 4.651 4.740 0.000 0.000 0.181 247 N C 0.295 175.673 175.510 -0.219 0.000 1.016 247 N CA 0.452 53.294 53.050 -0.346 0.000 0.870 247 N CB -0.134 38.318 38.487 -0.059 0.000 0.979 247 N HN 0.238 nan 8.380 nan 0.000 0.431 248 N N 1.726 120.291 118.700 -0.225 0.000 2.549 248 N HA 0.046 4.786 4.740 0.000 0.000 0.267 248 N C -1.322 174.099 175.510 -0.148 0.000 1.182 248 N CA 0.291 53.269 53.050 -0.120 0.000 1.019 248 N CB 0.013 38.459 38.487 -0.068 0.000 1.380 248 N HN 0.278 nan 8.380 nan 0.000 0.505 249 Q N 1.521 121.250 119.800 -0.117 0.000 2.451 249 Q HA 0.479 4.819 4.340 0.000 0.000 0.281 249 Q C -2.459 173.514 176.000 -0.045 0.000 1.099 249 Q CA -1.915 53.831 55.803 -0.095 0.000 0.806 249 Q CB 2.635 31.307 28.738 -0.110 0.000 1.419 249 Q HN 0.414 nan 8.270 nan 0.000 0.427 250 P HA 0.116 nan 4.420 nan 0.000 0.232 250 P C -1.631 175.666 177.300 -0.004 0.000 1.814 250 P CA 0.003 63.094 63.100 -0.015 0.000 1.085 250 P CB -0.147 31.544 31.700 -0.015 0.000 1.901 251 N N 1.719 120.421 118.700 0.003 0.000 3.204 251 N HA 0.340 5.080 4.740 0.000 0.000 0.285 251 N C -1.117 174.405 175.510 0.020 0.000 1.536 251 N CA -1.312 51.746 53.050 0.013 0.000 0.832 251 N CB 0.492 38.989 38.487 0.017 0.000 1.645 251 N HN 0.032 nan 8.380 nan 0.000 0.586 252 I N 0.724 121.310 120.570 0.025 0.000 2.395 252 I HA 0.464 4.634 4.170 0.000 0.000 0.289 252 I C -2.385 173.755 176.117 0.039 0.000 1.023 252 I CA -1.601 59.717 61.300 0.030 0.000 1.350 252 I CB 0.734 38.751 38.000 0.028 0.000 1.409 252 I HN 0.495 nan 8.210 nan 0.000 0.507 253 P HA 0.367 nan 4.420 nan 0.000 0.282 253 P C -1.616 175.725 177.300 0.068 0.000 1.287 253 P CA -0.240 62.896 63.100 0.059 0.000 0.792 253 P CB 0.812 32.544 31.700 0.054 0.000 1.163 254 D N -2.110 118.346 120.400 0.092 0.000 2.661 254 D HA 0.343 4.983 4.640 0.000 0.000 0.228 254 D C 0.612 176.999 176.300 0.144 0.000 1.210 254 D CA -0.575 53.488 54.000 0.105 0.000 0.826 254 D CB 1.265 42.125 40.800 0.101 0.000 1.542 254 D HN 0.109 nan 8.370 nan 0.000 0.447 255 I N 1.761 122.422 120.570 0.152 0.000 2.556 255 I HA 0.124 4.294 4.170 0.000 0.000 0.251 255 I C -1.058 175.212 176.117 0.255 0.000 1.105 255 I CA -0.225 61.197 61.300 0.203 0.000 1.436 255 I CB -0.731 37.369 38.000 0.166 0.000 1.139 255 I HN 0.367 nan 8.210 nan 0.000 0.438 256 P HA -0.194 nan 4.420 nan 0.000 0.216 256 P C 1.495 178.946 177.300 0.252 0.000 1.150 256 P CA 1.795 65.007 63.100 0.186 0.000 0.843 256 P CB -0.039 31.730 31.700 0.115 0.000 0.787 257 A N -0.771 122.218 122.820 0.282 0.000 1.972 257 A HA -0.252 4.068 4.320 0.000 0.000 0.219 257 A C 2.203 180.090 177.584 0.504 0.000 1.169 257 A CA 1.866 54.153 52.037 0.415 0.000 0.635 257 A CB -1.784 17.391 19.000 0.292 0.000 0.810 257 A HN 0.218 nan 8.150 nan 0.000 0.446 258 H N -0.358 118.934 119.070 0.371 0.000 2.521 258 H HA 0.119 4.675 4.556 0.000 0.000 0.286 258 H C 1.073 176.746 175.328 0.574 0.000 1.034 258 H CA 1.232 57.586 56.048 0.510 0.000 1.278 258 H CB -0.157 29.841 29.762 0.395 0.000 1.386 258 H HN 0.397 nan 8.280 nan 0.000 0.567 259 L N -0.716 120.698 121.223 0.318 0.000 2.769 259 L HA 0.138 4.478 4.340 0.000 0.000 0.240 259 L C -0.121 176.843 176.870 0.157 0.000 1.163 259 L CA -0.280 54.643 54.840 0.139 0.000 0.962 259 L CB 0.301 42.437 42.059 0.128 0.000 1.258 259 L HN 0.314 nan 8.230 nan 0.000 0.513 260 W N 0.509 121.746 121.300 -0.105 0.000 2.517 260 W HA 0.315 4.975 4.660 -0.000 0.000 0.301 260 W C -2.021 174.163 176.519 -0.559 0.000 1.002 260 W CA -0.500 56.676 57.345 -0.282 0.000 1.415 260 W CB 1.267 30.555 29.460 -0.286 0.000 1.275 260 W HN -0.068 nan 8.180 nan 0.000 0.413 261 Y N 7.432 127.361 120.300 -0.619 0.000 2.787 261 Y HA 0.203 4.753 4.550 -0.000 0.000 0.352 261 Y C 0.244 175.904 175.900 -0.401 0.000 1.027 261 Y CA -0.442 57.410 58.100 -0.414 0.000 1.219 261 Y CB -0.073 38.342 38.460 -0.076 0.000 1.110 261 Y HN 0.418 nan 8.280 nan 0.000 0.614 262 F N -0.906 118.691 119.950 -0.588 0.000 2.504 262 F HA -0.294 4.233 4.527 -0.000 0.000 0.597 262 F C 1.094 176.402 175.800 -0.820 0.000 0.505 262 F CA 1.281 58.992 58.000 -0.483 0.000 1.106 262 F CB -1.388 37.426 39.000 -0.309 0.000 1.874 262 F HN 0.547 nan 8.300 nan 0.000 0.260 263 G N -1.016 107.115 108.800 -1.115 0.000 2.488 263 G HA2 0.530 4.490 3.960 0.000 0.000 0.301 263 G HA3 0.530 4.490 3.960 0.000 0.000 0.301 263 G C -1.503 172.701 174.900 -1.160 0.000 1.339 263 G CA -0.877 43.356 45.100 -1.446 0.000 0.803 263 G HN 0.071 nan 8.290 nan 0.000 0.482 264 L N 0.289 121.158 121.223 -0.590 0.000 2.506 264 L HA 0.548 4.888 4.340 0.000 0.000 0.281 264 L C 0.366 177.057 176.870 -0.298 0.000 1.228 264 L CA 0.316 55.044 54.840 -0.186 0.000 0.850 264 L CB 0.756 42.812 42.059 -0.006 0.000 1.110 264 L HN 0.589 nan 8.230 nan 0.000 0.496 265 I N 0.454 120.825 120.570 -0.331 0.000 2.710 265 I HA 0.481 4.651 4.170 0.000 0.000 0.290 265 I C 0.436 176.103 176.117 -0.750 0.000 1.318 265 I CA 0.379 61.355 61.300 -0.540 0.000 1.045 265 I CB 1.839 39.462 38.000 -0.629 0.000 1.307 265 I HN 0.643 nan 8.210 nan 0.000 0.424 266 G N 3.456 111.595 108.800 -1.101 0.000 2.157 266 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 266 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 266 G C 0.489 174.929 174.900 -0.766 0.000 0.979 266 G CA 0.652 44.767 45.100 -1.642 0.000 0.650 266 G HN 1.077 nan 8.290 nan 0.000 0.529 267 T N -3.493 110.806 114.554 -0.425 0.000 3.040 267 T HA 0.405 4.755 4.350 0.000 0.000 0.266 267 T C 1.313 175.962 174.700 -0.086 0.000 1.005 267 T CA 0.611 62.607 62.100 -0.173 0.000 0.906 267 T CB 0.191 69.000 68.868 -0.098 0.000 1.082 267 T HN 0.966 nan 8.240 nan 0.000 0.531 268 c N 2.888 121.443 118.600 -0.075 0.000 2.642 268 c HA 0.534 5.104 4.570 0.000 0.000 0.420 268 c C 0.657 174.782 174.090 0.059 0.000 1.349 268 c CA -0.644 55.691 56.329 0.010 0.000 1.821 268 c CB -1.282 41.254 42.510 0.043 0.000 2.637 268 c HN 0.464 nan 8.230 nan 0.000 0.605 269 L N 0.000 121.247 121.223 0.039 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.865 54.840 0.042 0.000 0.813 269 L CB 0.000 42.074 42.059 0.025 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502