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 1k0w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAN YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 2.030 123.249 121.223 -0.006 0.000 2.783 2 L HA 0.418 4.758 4.340 -0.000 0.000 0.265 2 L C 0.353 177.226 176.870 0.005 0.000 1.398 2 L CA -0.461 54.379 54.840 -0.001 0.000 0.802 2 L CB 0.924 42.981 42.059 -0.003 0.000 1.126 2 L HN 0.074 nan 8.230 nan 0.000 0.529 3 E N 0.207 120.410 120.200 0.005 0.000 2.097 3 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 3 E C 1.535 178.143 176.600 0.013 0.000 1.000 3 E CA 1.640 58.045 56.400 0.008 0.000 0.804 3 E CB 0.117 29.821 29.700 0.007 0.000 0.740 3 E HN 0.503 nan 8.360 nan 0.000 0.454 4 D N 0.002 120.410 120.400 0.013 0.000 2.078 4 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 4 D C 1.904 178.218 176.300 0.023 0.000 0.990 4 D CA 0.874 54.884 54.000 0.017 0.000 0.827 4 D CB -0.238 40.571 40.800 0.015 0.000 0.975 4 D HN 0.128 nan 8.370 nan 0.000 0.451 5 L N 0.067 121.304 121.223 0.023 0.000 2.043 5 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 5 L C 2.373 179.267 176.870 0.040 0.000 1.075 5 L CA 1.457 56.317 54.840 0.033 0.000 0.752 5 L CB -0.248 41.828 42.059 0.029 0.000 0.891 5 L HN 0.127 nan 8.230 nan 0.000 0.432 6 K N -1.033 119.386 120.400 0.031 0.000 2.097 6 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 6 K C 2.227 178.851 176.600 0.040 0.000 1.049 6 K CA 0.832 57.139 56.287 0.034 0.000 0.933 6 K CB -0.142 32.370 32.500 0.021 0.000 0.717 6 K HN 0.156 nan 8.250 nan 0.000 0.442 7 R N 1.638 122.159 120.500 0.035 0.000 2.075 7 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 7 R C 2.094 178.421 176.300 0.045 0.000 1.126 7 R CA 1.536 57.658 56.100 0.036 0.000 0.963 7 R CB -0.228 30.089 30.300 0.029 0.000 0.858 7 R HN 0.384 nan 8.270 nan 0.000 0.435 8 Q N -0.409 119.418 119.800 0.045 0.000 2.050 8 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 8 Q C 2.136 178.178 176.000 0.069 0.000 0.980 8 Q CA 1.636 57.469 55.803 0.051 0.000 0.840 8 Q CB -0.120 28.646 28.738 0.047 0.000 0.898 8 Q HN 0.103 nan 8.270 nan 0.000 0.424 9 V N 1.727 121.690 119.914 0.080 0.000 2.427 9 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 9 V C 2.174 178.330 176.094 0.104 0.000 1.051 9 V CA 1.181 63.544 62.300 0.105 0.000 1.048 9 V CB -0.627 31.264 31.823 0.113 0.000 0.666 9 V HN 0.431 nan 8.190 nan 0.000 0.456 10 L N 0.636 121.910 121.223 0.085 0.000 1.994 10 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 10 L C 2.459 179.384 176.870 0.093 0.000 1.071 10 L CA 2.234 57.126 54.840 0.087 0.000 0.745 10 L CB -0.985 41.113 42.059 0.065 0.000 0.892 10 L HN 0.434 nan 8.230 nan 0.000 0.431 11 E N 0.183 120.428 120.200 0.075 0.000 2.058 11 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 11 E C 2.194 178.843 176.600 0.081 0.000 0.997 11 E CA 1.347 57.789 56.400 0.069 0.000 0.801 11 E CB -0.183 29.550 29.700 0.056 0.000 0.746 11 E HN 0.668 nan 8.360 nan 0.000 0.450 12 A N 1.773 124.647 122.820 0.089 0.000 1.940 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 12 A C 1.933 179.585 177.584 0.114 0.000 1.176 12 A CA 1.397 53.494 52.037 0.099 0.000 0.631 12 A CB -0.453 18.608 19.000 0.102 0.000 0.814 12 A HN 0.161 nan 8.150 nan 0.000 0.446 13 N N -0.340 118.445 118.700 0.142 0.000 2.106 13 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 13 N C 1.452 177.036 175.510 0.124 0.000 1.029 13 N CA 1.310 54.481 53.050 0.202 0.000 0.848 13 N CB -0.303 38.346 38.487 0.270 0.000 1.007 13 N HN 0.302 nan 8.380 nan 0.000 0.423 14 L N 1.263 122.553 121.223 0.112 0.000 2.265 14 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 14 L C 2.182 179.007 176.870 -0.076 0.000 1.117 14 L CA 0.841 55.698 54.840 0.029 0.000 0.782 14 L CB -0.773 41.323 42.059 0.062 0.000 0.914 14 L HN 0.089 nan 8.230 nan 0.000 0.441 15 A N -1.650 121.166 122.820 -0.006 0.000 2.119 15 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 15 A C 2.084 179.699 177.584 0.051 0.000 1.152 15 A CA 0.576 52.638 52.037 0.042 0.000 0.708 15 A CB -0.338 18.779 19.000 0.196 0.000 0.805 15 A HN 0.244 nan 8.150 nan 0.000 0.460 16 L N 0.519 121.697 121.223 -0.076 0.000 1.970 16 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 16 L C -0.284 176.475 176.870 -0.185 0.000 1.071 16 L CA 2.514 57.288 54.840 -0.111 0.000 0.751 16 L CB -1.392 40.556 42.059 -0.185 0.000 0.889 16 L HN 0.252 nan 8.230 nan 0.000 0.432 17 P HA -0.166 nan 4.420 nan 0.000 0.221 17 P C 1.323 178.509 177.300 -0.190 0.000 1.150 17 P CA 1.344 64.273 63.100 -0.284 0.000 0.800 17 P CB 0.029 31.503 31.700 -0.377 0.000 0.787 18 K N -0.521 119.744 120.400 -0.225 0.000 2.097 18 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 18 K C 1.426 177.826 176.600 -0.335 0.000 1.049 18 K CA 1.240 57.355 56.287 -0.288 0.000 0.933 18 K CB -0.513 31.758 32.500 -0.382 0.000 0.717 18 K HN 0.411 nan 8.250 nan 0.000 0.442 19 H N 0.572 119.607 119.070 -0.060 0.000 2.567 19 H HA 0.181 4.737 4.556 -0.000 0.000 0.294 19 H C -0.443 174.862 175.328 -0.038 0.000 1.050 19 H CA -0.346 55.676 56.048 -0.042 0.000 1.168 19 H CB -0.012 29.733 29.762 -0.028 0.000 1.422 19 H HN 0.145 nan 8.280 nan 0.000 0.562 20 N N 0.839 119.546 118.700 0.012 0.000 2.716 20 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 20 N C 0.248 175.784 175.510 0.043 0.000 1.033 20 N CA 0.525 53.581 53.050 0.011 0.000 0.727 20 N CB -1.193 37.302 38.487 0.014 0.000 0.950 20 N HN 0.534 nan 8.380 nan 0.000 0.541 21 L N -1.354 119.894 121.223 0.042 0.000 2.585 21 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 21 L C 0.881 177.791 176.870 0.067 0.000 1.113 21 L CA 0.196 55.069 54.840 0.056 0.000 0.876 21 L CB 0.540 42.627 42.059 0.047 0.000 1.072 21 L HN 0.096 nan 8.230 nan 0.000 0.468 22 V N -1.594 118.345 119.914 0.042 0.000 3.206 22 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 22 V C -0.976 175.129 176.094 0.017 0.000 1.257 22 V CA -0.276 62.079 62.300 0.092 0.000 1.057 22 V CB 2.781 34.652 31.823 0.079 0.000 1.075 22 V HN -0.018 nan 8.190 nan 0.000 0.443 23 T N 3.034 117.559 114.554 -0.047 0.000 2.906 23 T HA 0.695 5.045 4.350 -0.000 0.000 0.295 23 T C -0.000 174.327 174.700 -0.621 0.000 1.075 23 T CA 0.109 61.991 62.100 -0.363 0.000 1.005 23 T CB 1.596 70.115 68.868 -0.582 0.000 1.136 23 T HN 0.820 nan 8.240 nan 0.000 0.498 24 L N 0.328 121.258 121.223 -0.488 0.000 6.032 24 L HA -0.329 4.011 4.340 -0.000 0.000 0.053 24 L C 1.877 178.634 176.870 -0.189 0.000 2.286 24 L CA 1.901 56.497 54.840 -0.407 0.000 1.682 24 L CB -1.591 40.066 42.059 -0.669 0.000 2.737 24 L HN 0.903 nan 8.230 nan 0.000 0.986 25 T N -3.744 110.682 114.554 -0.213 0.000 3.134 25 T HA 0.192 4.542 4.350 -0.000 0.000 0.260 25 T C 0.093 174.867 174.700 0.123 0.000 1.027 25 T CA -0.571 61.482 62.100 -0.078 0.000 0.913 25 T CB -0.146 68.655 68.868 -0.112 0.000 1.046 25 T HN 0.281 nan 8.240 nan 0.000 0.553 26 W N 2.103 123.439 121.300 0.060 0.000 2.089 26 W HA 0.516 5.176 4.660 0.000 0.000 0.355 26 W C 1.244 177.779 176.519 0.027 0.000 1.305 26 W CA 0.579 57.903 57.345 -0.035 0.000 1.281 26 W CB -0.837 28.547 29.460 -0.127 0.000 1.183 26 W HN 0.717 nan 8.180 nan 0.000 0.604 27 G N 1.808 110.681 108.800 0.121 0.000 2.733 27 G HA2 0.072 4.032 3.960 -0.000 0.000 0.686 27 G HA3 0.072 4.032 3.960 -0.000 0.000 0.686 27 G C -1.011 174.004 174.900 0.193 0.000 1.373 27 G CA -0.479 44.661 45.100 0.067 0.000 0.838 27 G HN 1.316 nan 8.290 nan 0.000 0.588 28 N N -2.248 116.569 118.700 0.195 0.000 3.049 28 N HA 0.608 5.348 4.740 -0.000 0.000 0.244 28 N C -1.154 174.537 175.510 0.303 0.000 1.203 28 N CA -0.502 52.697 53.050 0.248 0.000 0.945 28 N CB 1.772 40.390 38.487 0.219 0.000 1.616 28 N HN 1.027 nan 8.380 nan 0.000 0.505 29 V N 0.011 120.093 119.914 0.279 0.000 2.823 29 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 29 V C -0.368 175.913 176.094 0.312 0.000 1.072 29 V CA -0.535 61.952 62.300 0.311 0.000 0.937 29 V CB 1.595 33.553 31.823 0.225 0.000 1.013 29 V HN 1.077 nan 8.190 nan 0.000 0.430 30 S N 1.923 117.867 115.700 0.405 0.000 2.651 30 S HA 0.996 5.466 4.470 -0.000 0.000 0.279 30 S C -0.776 174.077 174.600 0.422 0.000 1.148 30 S CA -0.296 58.158 58.200 0.423 0.000 0.837 30 S CB 2.349 65.905 63.200 0.594 0.000 1.138 30 S HN 1.771 nan 8.310 nan 0.000 0.478 31 A N 0.476 123.511 122.820 0.358 0.000 2.520 31 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 31 A C -0.879 176.764 177.584 0.099 0.000 1.051 31 A CA -0.731 51.454 52.037 0.246 0.000 0.690 31 A CB 1.527 20.624 19.000 0.161 0.000 1.281 31 A HN 1.513 nan 8.150 nan 0.000 0.402 32 V N 0.792 120.644 119.914 -0.104 0.000 2.966 32 V HA 0.733 4.853 4.120 -0.000 0.000 0.317 32 V C -1.115 174.918 176.094 -0.101 0.000 1.070 32 V CA -0.385 61.745 62.300 -0.284 0.000 1.008 32 V CB 1.845 33.194 31.823 -0.790 0.000 1.070 32 V HN 0.926 nan 8.190 nan 0.000 0.457 33 D N 2.788 123.141 120.400 -0.078 0.000 2.346 33 D HA 0.358 4.998 4.640 -0.000 0.000 0.255 33 D C 0.742 177.022 176.300 -0.034 0.000 1.276 33 D CA -0.505 53.475 54.000 -0.034 0.000 0.941 33 D CB 1.423 42.216 40.800 -0.013 0.000 1.199 33 D HN 0.430 nan 8.370 nan 0.000 0.537 34 R N 1.262 121.741 120.500 -0.036 0.000 2.083 34 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 34 R C 1.712 178.009 176.300 -0.004 0.000 1.137 34 R CA 1.422 57.510 56.100 -0.020 0.000 0.951 34 R CB -0.052 30.242 30.300 -0.009 0.000 0.851 34 R HN 0.523 nan 8.270 nan 0.000 0.434 35 E N -0.106 120.093 120.200 -0.002 0.000 2.118 35 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 35 E C 1.461 178.062 176.600 0.001 0.000 0.992 35 E CA 1.119 57.520 56.400 0.001 0.000 0.804 35 E CB -0.054 29.647 29.700 0.002 0.000 0.741 35 E HN 0.324 nan 8.360 nan 0.000 0.458 36 R N -0.263 120.236 120.500 -0.001 0.000 2.359 36 R HA 0.112 4.452 4.340 -0.000 0.000 0.231 36 R C 0.808 177.110 176.300 0.002 0.000 0.913 36 R CA 0.406 56.505 56.100 -0.002 0.000 1.075 36 R CB 0.555 30.852 30.300 -0.006 0.000 1.087 36 R HN 0.124 nan 8.270 nan 0.000 0.515 37 G N 1.816 110.621 108.800 0.008 0.000 2.390 37 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.299 37 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.299 37 G C -0.194 174.730 174.900 0.039 0.000 1.002 37 G CA 0.808 45.922 45.100 0.024 0.000 0.979 37 G HN 0.286 nan 8.290 nan 0.000 0.513 38 V N -0.410 119.524 119.914 0.032 0.000 3.206 38 V HA 0.933 5.053 4.120 -0.000 0.000 0.305 38 V C -0.986 175.158 176.094 0.082 0.000 1.257 38 V CA -0.736 61.582 62.300 0.030 0.000 1.057 38 V CB 2.157 33.953 31.823 -0.044 0.000 1.075 38 V HN 1.177 nan 8.190 nan 0.000 0.443 39 F N 2.013 121.910 119.950 -0.088 0.000 2.599 39 F HA 0.907 5.434 4.527 -0.000 0.000 0.311 39 F C -1.199 174.592 175.800 -0.014 0.000 1.076 39 F CA -1.188 56.743 58.000 -0.115 0.000 0.937 39 F CB 1.636 40.514 39.000 -0.204 0.000 1.282 39 F HN 0.239 nan 8.300 nan 0.000 0.460 40 V N 4.029 124.030 119.914 0.145 0.000 2.384 40 V HA 0.546 4.666 4.120 -0.000 0.000 0.287 40 V C -0.383 175.814 176.094 0.172 0.000 1.020 40 V CA -0.611 61.727 62.300 0.063 0.000 0.850 40 V CB 1.356 33.210 31.823 0.052 0.000 0.987 40 V HN 0.884 nan 8.190 nan 0.000 0.436 41 I N 3.289 123.920 120.570 0.101 0.000 2.934 41 I HA 0.498 4.668 4.170 -0.000 0.000 0.306 41 I C 0.144 176.298 176.117 0.061 0.000 1.110 41 I CA -0.963 60.410 61.300 0.123 0.000 1.019 41 I CB 1.979 40.057 38.000 0.129 0.000 1.227 41 I HN 0.618 nan 8.210 nan 0.000 0.434 42 K N 6.622 127.066 120.400 0.072 0.000 2.485 42 K HA 0.211 4.531 4.320 -0.000 0.000 0.277 42 K C -2.418 174.196 176.600 0.023 0.000 0.990 42 K CA -0.890 55.431 56.287 0.058 0.000 0.994 42 K CB 0.524 33.076 32.500 0.088 0.000 0.906 42 K HN 0.281 nan 8.250 nan 0.000 0.488 43 P HA 0.038 nan 4.420 nan 0.000 0.278 43 P C -0.983 176.310 177.300 -0.012 0.000 1.258 43 P CA -0.519 62.577 63.100 -0.006 0.000 0.811 43 P CB 1.347 33.039 31.700 -0.014 0.000 1.063 44 S N -0.538 115.161 115.700 -0.001 0.000 2.541 44 S HA 0.546 5.016 4.470 -0.000 0.000 0.283 44 S C 0.885 175.480 174.600 -0.008 0.000 1.196 44 S CA 0.476 58.680 58.200 0.006 0.000 1.062 44 S CB -0.665 62.554 63.200 0.032 0.000 1.009 44 S HN 0.878 nan 8.310 nan 0.000 0.502 45 G N 2.143 110.933 108.800 -0.016 0.000 2.149 45 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.235 45 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.235 45 G C -0.328 174.544 174.900 -0.046 0.000 1.018 45 G CA 0.098 45.185 45.100 -0.021 0.000 0.728 45 G HN 1.102 nan 8.290 nan 0.000 0.508 46 V N 0.785 120.648 119.914 -0.086 0.000 2.525 46 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 46 V C -0.401 175.582 176.094 -0.185 0.000 1.034 46 V CA -1.424 60.814 62.300 -0.103 0.000 0.863 46 V CB 1.866 33.640 31.823 -0.082 0.000 0.999 46 V HN 0.246 nan 8.190 nan 0.000 0.423 47 D N 2.699 123.017 120.400 -0.137 0.000 2.414 47 D HA 0.106 4.746 4.640 -0.000 0.000 0.242 47 D C 0.707 176.928 176.300 -0.132 0.000 1.129 47 D CA 0.094 54.002 54.000 -0.153 0.000 0.885 47 D CB 1.075 41.840 40.800 -0.057 0.000 1.198 47 D HN 0.524 nan 8.370 nan 0.000 0.437 48 Y N 0.968 121.262 120.300 -0.010 0.000 2.193 48 Y HA -0.254 4.296 4.550 -0.000 0.000 0.285 48 Y C 2.636 178.533 175.900 -0.006 0.000 1.166 48 Y CA 1.530 59.627 58.100 -0.005 0.000 1.181 48 Y CB -0.526 37.928 38.460 -0.011 0.000 0.976 48 Y HN 0.379 nan 8.280 nan 0.000 0.520 49 S N -1.084 114.694 115.700 0.129 0.000 2.481 49 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 49 S C 1.557 176.181 174.600 0.040 0.000 0.996 49 S CA 1.006 59.248 58.200 0.070 0.000 0.942 49 S CB -0.307 62.920 63.200 0.044 0.000 0.768 49 S HN 0.333 nan 8.310 nan 0.000 0.520 50 I N 0.357 120.943 120.570 0.026 0.000 4.139 50 I HA 0.341 4.511 4.170 -0.000 0.000 0.320 50 I C 1.019 177.143 176.117 0.012 0.000 1.290 50 I CA 0.004 61.311 61.300 0.011 0.000 1.253 50 I CB -0.777 37.221 38.000 -0.004 0.000 1.122 50 I HN 0.407 nan 8.210 nan 0.000 0.421 51 M N 2.752 122.361 119.600 0.015 0.000 2.261 51 M HA -0.008 4.472 4.480 -0.000 0.000 0.350 51 M C 0.337 176.656 176.300 0.032 0.000 1.343 51 M CA 0.912 56.222 55.300 0.017 0.000 1.003 51 M CB 0.270 32.888 32.600 0.029 0.000 1.848 51 M HN 0.330 nan 8.290 nan 0.000 0.456 52 T N 1.701 116.269 114.554 0.023 0.000 2.887 52 T HA 0.696 5.046 4.350 -0.000 0.000 0.292 52 T C 0.696 175.411 174.700 0.026 0.000 1.087 52 T CA -0.474 61.641 62.100 0.025 0.000 1.009 52 T CB 1.539 70.417 68.868 0.017 0.000 1.203 52 T HN 0.688 nan 8.240 nan 0.000 0.518 53 A N 0.395 123.231 122.820 0.027 0.000 1.978 53 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 53 A C 1.832 179.427 177.584 0.018 0.000 1.170 53 A CA 2.237 54.289 52.037 0.026 0.000 0.636 53 A CB -1.300 17.715 19.000 0.024 0.000 0.810 53 A HN 0.990 nan 8.150 nan 0.000 0.448 54 D N -0.483 119.924 120.400 0.012 0.000 2.350 54 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 54 D C 0.843 177.144 176.300 0.003 0.000 0.968 54 D CA 1.082 55.085 54.000 0.006 0.000 0.894 54 D CB -0.117 40.685 40.800 0.004 0.000 0.909 54 D HN 0.357 nan 8.370 nan 0.000 0.520 55 D N -0.551 119.853 120.400 0.006 0.000 2.333 55 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 55 D C 0.476 176.776 176.300 0.002 0.000 0.984 55 D CA 0.177 54.178 54.000 0.001 0.000 0.873 55 D CB -0.017 40.783 40.800 0.000 0.000 0.935 55 D HN 0.254 nan 8.370 nan 0.000 0.521 56 M N 1.142 120.748 119.600 0.009 0.000 2.239 56 M HA 0.091 4.571 4.480 -0.000 0.000 0.348 56 M C 0.126 176.421 176.300 -0.009 0.000 1.239 56 M CA -0.249 55.058 55.300 0.011 0.000 1.114 56 M CB 0.656 33.271 32.600 0.026 0.000 1.641 56 M HN -0.335 nan 8.290 nan 0.000 0.453 57 V N 3.991 123.891 119.914 -0.022 0.000 2.472 57 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 57 V C 0.068 176.100 176.094 -0.104 0.000 1.037 57 V CA -0.940 61.326 62.300 -0.056 0.000 0.908 57 V CB 1.752 33.540 31.823 -0.059 0.000 0.985 57 V HN 0.618 nan 8.190 nan 0.000 0.454 58 V N 5.427 125.268 119.914 -0.122 0.000 2.383 58 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 58 V C -0.063 175.872 176.094 -0.264 0.000 1.036 58 V CA -0.352 61.843 62.300 -0.174 0.000 0.889 58 V CB 1.443 33.202 31.823 -0.106 0.000 0.985 58 V HN 0.631 nan 8.190 nan 0.000 0.459 59 V N 3.598 123.212 119.914 -0.500 0.000 2.604 59 V HA 0.427 4.547 4.120 -0.000 0.000 0.305 59 V C 0.349 176.169 176.094 -0.456 0.000 1.043 59 V CA -0.563 61.399 62.300 -0.563 0.000 0.888 59 V CB 2.161 33.454 31.823 -0.883 0.000 0.995 59 V HN 0.883 nan 8.190 nan 0.000 0.429 60 S N 3.668 119.259 115.700 -0.182 0.000 2.516 60 S HA 0.257 4.727 4.470 -0.000 0.000 0.282 60 S C 1.151 175.821 174.600 0.116 0.000 1.286 60 S CA -0.331 57.849 58.200 -0.034 0.000 1.066 60 S CB 0.123 63.316 63.200 -0.011 0.000 0.884 60 S HN 0.532 nan 8.310 nan 0.000 0.491 61 I N 3.950 124.646 120.570 0.209 0.000 2.252 61 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 61 I C 2.575 178.829 176.117 0.229 0.000 1.102 61 I CA 1.514 63.016 61.300 0.336 0.000 1.385 61 I CB -0.279 37.858 38.000 0.229 0.000 1.064 61 I HN 0.820 nan 8.210 nan 0.000 0.414 62 E N 0.718 120.998 120.200 0.134 0.000 2.047 62 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 62 E C 2.058 178.698 176.600 0.067 0.000 0.987 62 E CA 2.086 58.542 56.400 0.093 0.000 0.799 62 E CB 0.091 29.823 29.700 0.054 0.000 0.752 62 E HN 0.528 nan 8.360 nan 0.000 0.449 63 T N -4.162 110.421 114.554 0.049 0.000 3.015 63 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 63 T C 1.521 176.226 174.700 0.009 0.000 1.057 63 T CA 0.698 62.803 62.100 0.007 0.000 1.066 63 T CB 0.613 69.477 68.868 -0.008 0.000 0.959 63 T HN 0.370 nan 8.240 nan 0.000 0.488 64 G N 0.904 109.743 108.800 0.065 0.000 2.179 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 64 G C -0.145 174.763 174.900 0.013 0.000 0.977 64 G CA 0.226 45.378 45.100 0.087 0.000 0.641 64 G HN 0.711 nan 8.290 nan 0.000 0.533 65 E N -0.208 119.984 120.200 -0.015 0.000 2.366 65 E HA 0.499 4.849 4.350 -0.000 0.000 0.266 65 E C 0.668 177.232 176.600 -0.061 0.000 1.051 65 E CA -0.168 56.212 56.400 -0.033 0.000 0.884 65 E CB 1.493 31.175 29.700 -0.030 0.000 1.006 65 E HN 0.640 nan 8.360 nan 0.000 0.417 66 V N 5.243 125.121 119.914 -0.059 0.000 2.521 66 V HA 0.018 4.138 4.120 -0.000 0.000 0.286 66 V C 0.564 176.616 176.094 -0.070 0.000 1.034 66 V CA 0.193 62.446 62.300 -0.079 0.000 1.045 66 V CB 0.906 32.694 31.823 -0.058 0.000 0.974 66 V HN 0.650 nan 8.190 nan 0.000 0.480 67 V N 5.582 125.443 119.914 -0.088 0.000 2.825 67 V HA 0.278 4.398 4.120 -0.000 0.000 0.246 67 V C 0.760 176.821 176.094 -0.055 0.000 1.068 67 V CA 1.262 63.522 62.300 -0.068 0.000 1.088 67 V CB -0.234 31.543 31.823 -0.076 0.000 0.733 67 V HN 0.992 nan 8.190 nan 0.000 0.468 68 E N -1.111 119.052 120.200 -0.062 0.000 2.400 68 E HA 0.499 4.849 4.350 -0.000 0.000 0.285 68 E C -0.738 175.835 176.600 -0.046 0.000 1.005 68 E CA 0.176 56.549 56.400 -0.046 0.000 0.816 68 E CB 1.870 31.547 29.700 -0.040 0.000 1.220 68 E HN 0.304 nan 8.360 nan 0.000 0.426 69 G N 1.239 110.019 108.800 -0.033 0.000 2.521 69 G HA2 0.327 4.287 3.960 -0.000 0.000 0.589 69 G HA3 0.327 4.287 3.960 -0.000 0.000 0.589 69 G C -0.028 174.859 174.900 -0.023 0.000 1.501 69 G CA -0.106 44.977 45.100 -0.028 0.000 0.887 69 G HN 0.711 nan 8.290 nan 0.000 0.654 70 A N 1.280 124.090 122.820 -0.017 0.000 2.081 70 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 70 A C 1.309 178.886 177.584 -0.012 0.000 1.158 70 A CA 1.343 53.372 52.037 -0.013 0.000 0.724 70 A CB 0.023 19.017 19.000 -0.010 0.000 0.826 70 A HN 0.593 nan 8.150 nan 0.000 0.463 71 K N 0.373 120.766 120.400 -0.013 0.000 2.087 71 K HA 0.268 4.588 4.320 -0.000 0.000 0.255 71 K C -0.097 176.497 176.600 -0.011 0.000 0.988 71 K CA -0.751 55.530 56.287 -0.011 0.000 0.915 71 K CB 0.757 33.250 32.500 -0.011 0.000 1.043 71 K HN -0.029 nan 8.250 nan 0.000 0.457 72 K N 3.519 123.916 120.400 -0.004 0.000 2.322 72 K HA 0.152 4.472 4.320 -0.000 0.000 0.283 72 K C -2.314 174.289 176.600 0.004 0.000 1.042 72 K CA -1.675 54.613 56.287 0.001 0.000 0.958 72 K CB 0.690 33.196 32.500 0.010 0.000 0.984 72 K HN 0.389 nan 8.250 nan 0.000 0.473 73 P HA -0.038 nan 4.420 nan 0.000 0.272 73 P C -0.286 177.034 177.300 0.032 0.000 1.240 73 P CA -0.278 62.826 63.100 0.007 0.000 0.791 73 P CB 0.553 32.250 31.700 -0.005 0.000 0.978 74 S N 0.705 116.426 115.700 0.035 0.000 2.558 74 S HA -0.033 4.437 4.470 -0.000 0.000 0.291 74 S C 1.627 176.285 174.600 0.096 0.000 1.306 74 S CA 0.283 58.520 58.200 0.061 0.000 1.056 74 S CB -0.360 62.870 63.200 0.050 0.000 0.836 74 S HN 0.513 nan 8.310 nan 0.000 0.504 75 S N 2.387 118.159 115.700 0.120 0.000 2.507 75 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 75 S C 0.788 175.497 174.600 0.181 0.000 0.988 75 S CA 0.854 59.140 58.200 0.143 0.000 0.944 75 S CB -0.195 63.095 63.200 0.149 0.000 0.762 75 S HN 0.786 nan 8.310 nan 0.000 0.526 76 D N 1.253 121.779 120.400 0.210 0.000 2.340 76 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 76 D C 1.389 177.880 176.300 0.318 0.000 1.039 76 D CA 0.408 54.580 54.000 0.287 0.000 0.866 76 D CB -0.236 40.809 40.800 0.407 0.000 0.913 76 D HN 0.366 nan 8.370 nan 0.000 0.523 77 T N 1.477 116.157 114.554 0.210 0.000 2.685 77 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 77 T C -0.821 174.096 174.700 0.362 0.000 1.034 77 T CA 1.201 63.458 62.100 0.262 0.000 1.149 77 T CB -0.903 68.103 68.868 0.230 0.000 0.860 77 T HN 0.239 nan 8.240 nan 0.000 0.449 78 P HA -0.024 nan 4.420 nan 0.000 0.217 78 P C 1.572 179.015 177.300 0.239 0.000 1.150 78 P CA 1.126 64.453 63.100 0.379 0.000 0.832 78 P CB -0.215 31.698 31.700 0.356 0.000 0.787 79 T N -1.891 112.722 114.554 0.099 0.000 2.777 79 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 79 T C 1.608 176.158 174.700 -0.250 0.000 1.040 79 T CA 1.157 63.150 62.100 -0.179 0.000 1.141 79 T CB -0.981 67.744 68.868 -0.238 0.000 0.868 79 T HN 0.311 nan 8.240 nan 0.000 0.444 80 H N 0.763 119.731 119.070 -0.169 0.000 2.321 80 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 80 H C 2.740 177.732 175.328 -0.560 0.000 1.087 80 H CA 1.567 57.409 56.048 -0.343 0.000 1.319 80 H CB -0.020 29.670 29.762 -0.120 0.000 1.379 80 H HN 0.214 nan 8.280 nan 0.000 0.501 81 R N 0.908 121.308 120.500 -0.166 0.000 2.083 81 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 81 R C 2.442 178.654 176.300 -0.147 0.000 1.137 81 R CA 1.063 57.111 56.100 -0.087 0.000 0.951 81 R CB -0.284 30.269 30.300 0.422 0.000 0.851 81 R HN 0.202 nan 8.270 nan 0.000 0.434 82 L N 1.281 122.275 121.223 -0.382 0.000 2.017 82 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 82 L C 2.041 178.491 176.870 -0.700 0.000 1.073 82 L CA 1.758 56.112 54.840 -0.809 0.000 0.745 82 L CB -0.852 40.388 42.059 -1.365 0.000 0.894 82 L HN 0.382 nan 8.230 nan 0.000 0.432 83 L N -1.380 119.394 121.223 -0.748 0.000 2.083 83 L HA -0.279 4.061 4.340 -0.000 0.000 0.209 83 L C 2.619 179.070 176.870 -0.698 0.000 1.083 83 L CA 1.174 55.480 54.840 -0.889 0.000 0.752 83 L CB -0.782 40.741 42.059 -0.894 0.000 0.899 83 L HN 0.211 nan 8.230 nan 0.000 0.433 84 Y N 0.437 120.476 120.300 -0.435 0.000 2.242 84 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 84 Y C 2.767 178.522 175.900 -0.241 0.000 1.137 84 Y CA 1.034 58.953 58.100 -0.302 0.000 1.181 84 Y CB -0.525 37.759 38.460 -0.294 0.000 0.989 84 Y HN 0.261 nan 8.280 nan 0.000 0.527 85 Q N -0.972 118.761 119.800 -0.112 0.000 2.123 85 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 85 Q C 2.507 178.387 176.000 -0.201 0.000 0.966 85 Q CA 1.180 56.923 55.803 -0.100 0.000 0.845 85 Q CB -0.264 28.437 28.738 -0.061 0.000 0.907 85 Q HN 0.465 nan 8.270 nan 0.000 0.439 86 A N 0.583 123.150 122.820 -0.422 0.000 1.898 86 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 86 A C 0.356 177.674 177.584 -0.443 0.000 1.183 86 A CA 0.669 52.362 52.037 -0.572 0.000 0.622 86 A CB 0.097 18.482 19.000 -1.026 0.000 0.824 86 A HN 0.209 nan 8.150 nan 0.000 0.444 87 F N -0.326 119.434 119.950 -0.317 0.000 2.311 87 F HA 0.405 4.932 4.527 -0.000 0.000 0.371 87 F C -1.964 173.730 175.800 -0.177 0.000 1.083 87 F CA -3.066 54.751 58.000 -0.306 0.000 1.113 87 F CB 0.853 39.519 39.000 -0.557 0.000 1.349 87 F HN 0.033 nan 8.300 nan 0.000 0.470 88 P HA -0.207 nan 4.420 nan 0.000 0.216 88 P C 1.773 179.113 177.300 0.066 0.000 1.153 88 P CA 1.893 65.028 63.100 0.059 0.000 0.858 88 P CB 0.202 31.931 31.700 0.049 0.000 0.789 89 S N -0.343 115.395 115.700 0.063 0.000 2.447 89 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 89 S C 1.072 175.725 174.600 0.088 0.000 1.006 89 S CA 0.025 58.266 58.200 0.067 0.000 0.957 89 S CB -1.507 61.731 63.200 0.064 0.000 0.773 89 S HN 0.269 nan 8.310 nan 0.000 0.507 90 I N -0.851 119.765 120.570 0.078 0.000 2.575 90 I HA 0.672 4.842 4.170 -0.000 0.000 0.285 90 I C 1.006 177.256 176.117 0.221 0.000 1.085 90 I CA -0.220 61.157 61.300 0.128 0.000 1.403 90 I CB 1.019 39.006 38.000 -0.023 0.000 1.409 90 I HN 0.083 nan 8.210 nan 0.000 0.557 91 G N 4.013 112.953 108.800 0.233 0.000 2.944 91 G HA2 0.546 4.506 3.960 -0.000 0.000 0.223 91 G HA3 0.546 4.506 3.960 -0.000 0.000 0.223 91 G C 0.318 175.392 174.900 0.289 0.000 1.071 91 G CA 0.216 45.442 45.100 0.211 0.000 0.806 91 G HN 1.020 nan 8.290 nan 0.000 0.538 92 G N -0.188 108.816 108.800 0.340 0.000 2.733 92 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 92 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 92 G C -1.742 173.349 174.900 0.318 0.000 1.422 92 G CA -0.628 44.678 45.100 0.343 0.000 0.942 92 G HN 0.119 nan 8.290 nan 0.000 0.510 93 I N 0.778 121.529 120.570 0.302 0.000 2.533 93 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 93 I C -0.690 175.579 176.117 0.254 0.000 1.056 93 I CA -1.133 60.294 61.300 0.211 0.000 1.057 93 I CB 2.577 40.515 38.000 -0.104 0.000 1.240 93 I HN 0.183 nan 8.210 nan 0.000 0.423 94 V N 4.466 124.511 119.914 0.219 0.000 2.540 94 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 94 V C -1.058 175.099 176.094 0.106 0.000 1.035 94 V CA -0.639 61.772 62.300 0.184 0.000 0.873 94 V CB 1.843 33.741 31.823 0.125 0.000 0.992 94 V HN 0.676 nan 8.190 nan 0.000 0.428 95 H N 3.007 122.032 119.070 -0.075 0.000 2.658 95 H HA 0.790 5.346 4.556 -0.000 0.000 0.337 95 H C -0.280 174.929 175.328 -0.199 0.000 1.009 95 H CA 0.077 55.873 56.048 -0.420 0.000 1.231 95 H CB 1.764 31.105 29.762 -0.701 0.000 1.508 95 H HN 0.848 nan 8.280 nan 0.000 0.517 96 T N 0.807 114.995 114.554 -0.610 0.000 2.778 96 T HA 0.334 4.684 4.350 -0.000 0.000 0.293 96 T C -0.354 174.195 174.700 -0.251 0.000 1.144 96 T CA -0.874 60.981 62.100 -0.409 0.000 1.010 96 T CB 1.334 70.139 68.868 -0.104 0.000 1.325 96 T HN 0.807 nan 8.240 nan 0.000 0.515 97 H N 0.726 119.692 119.070 -0.174 0.000 2.528 97 H HA 0.376 4.932 4.556 -0.000 0.000 0.256 97 H C 0.392 175.732 175.328 0.020 0.000 1.204 97 H CA -0.760 55.235 56.048 -0.088 0.000 0.955 97 H CB 0.298 29.989 29.762 -0.119 0.000 1.817 97 H HN 0.768 nan 8.280 nan 0.000 0.579 98 S N 0.193 115.962 115.700 0.115 0.000 2.563 98 S HA -0.046 4.424 4.470 -0.000 0.000 0.294 98 S C 1.397 176.040 174.600 0.073 0.000 1.279 98 S CA -0.422 57.838 58.200 0.101 0.000 1.069 98 S CB 1.506 64.754 63.200 0.079 0.000 0.828 98 S HN 0.516 nan 8.310 nan 0.000 0.497 99 R N 2.042 122.559 120.500 0.029 0.000 2.136 99 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 99 R C 1.902 178.070 176.300 -0.219 0.000 1.131 99 R CA 2.721 58.743 56.100 -0.131 0.000 0.937 99 R CB -0.649 29.489 30.300 -0.270 0.000 0.863 99 R HN 0.887 nan 8.270 nan 0.000 0.435 100 H N -1.317 117.860 119.070 0.179 0.000 2.436 100 H HA 0.132 4.688 4.556 -0.000 0.000 0.294 100 H C 1.836 177.324 175.328 0.265 0.000 1.048 100 H CA 1.017 57.202 56.048 0.228 0.000 1.353 100 H CB -0.036 29.923 29.762 0.328 0.000 1.414 100 H HN 0.332 nan 8.280 nan 0.000 0.536 101 A N 0.158 123.119 122.820 0.236 0.000 1.930 101 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 101 A C 2.233 179.901 177.584 0.139 0.000 1.175 101 A CA 1.863 53.990 52.037 0.151 0.000 0.627 101 A CB -0.759 18.263 19.000 0.037 0.000 0.815 101 A HN 0.378 nan 8.150 nan 0.000 0.443 102 T N 0.072 114.671 114.554 0.075 0.000 2.904 102 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 102 T C 1.741 176.444 174.700 0.005 0.000 1.059 102 T CA 1.195 63.300 62.100 0.008 0.000 1.137 102 T CB -0.328 68.504 68.868 -0.060 0.000 0.879 102 T HN 0.403 nan 8.240 nan 0.000 0.467 103 I N -0.507 120.071 120.570 0.014 0.000 2.226 103 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 103 I C 2.114 178.184 176.117 -0.077 0.000 1.100 103 I CA 1.420 62.683 61.300 -0.063 0.000 1.374 103 I CB -0.187 37.753 38.000 -0.100 0.000 1.057 103 I HN 0.333 nan 8.210 nan 0.000 0.413 104 W N 0.425 121.679 121.300 -0.076 0.000 2.358 104 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 104 W C 2.720 179.170 176.519 -0.116 0.000 1.208 104 W CA 1.459 58.748 57.345 -0.094 0.000 1.274 104 W CB -0.600 28.809 29.460 -0.086 0.000 1.138 104 W HN 0.076 nan 8.180 nan 0.000 0.515 105 A N -0.104 122.792 122.820 0.125 0.000 1.908 105 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 105 A C 1.863 179.396 177.584 -0.085 0.000 1.181 105 A CA 1.903 53.954 52.037 0.024 0.000 0.627 105 A CB -0.863 18.165 19.000 0.046 0.000 0.818 105 A HN 0.431 nan 8.150 nan 0.000 0.445 106 Q N -0.980 118.777 119.800 -0.072 0.000 2.167 106 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 106 Q C 2.223 178.134 176.000 -0.148 0.000 0.970 106 Q CA 1.100 56.846 55.803 -0.095 0.000 0.855 106 Q CB -0.297 28.396 28.738 -0.075 0.000 0.911 106 Q HN 0.690 nan 8.270 nan 0.000 0.438 107 A N 0.147 122.870 122.820 -0.162 0.000 2.167 107 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 107 A C 1.534 179.000 177.584 -0.195 0.000 1.151 107 A CA 0.880 52.811 52.037 -0.177 0.000 0.735 107 A CB -0.468 18.386 19.000 -0.244 0.000 0.802 107 A HN 0.459 nan 8.150 nan 0.000 0.467 108 G N -1.108 107.502 108.800 -0.317 0.000 2.198 108 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 108 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 108 G C -0.126 174.708 174.900 -0.110 0.000 1.042 108 G CA 0.498 45.305 45.100 -0.489 0.000 0.791 108 G HN 0.664 nan 8.290 nan 0.000 0.502 109 Q N -0.209 119.602 119.800 0.019 0.000 2.365 109 Q HA 0.620 4.960 4.340 -0.000 0.000 0.269 109 Q C -0.158 175.996 176.000 0.257 0.000 1.061 109 Q CA -0.612 55.287 55.803 0.160 0.000 0.816 109 Q CB 1.867 30.720 28.738 0.193 0.000 1.325 109 Q HN 0.246 nan 8.270 nan 0.000 0.446 110 S N 1.557 117.336 115.700 0.131 0.000 2.584 110 S HA 0.369 4.839 4.470 -0.000 0.000 0.273 110 S C 0.092 174.587 174.600 -0.174 0.000 1.311 110 S CA -0.517 57.670 58.200 -0.022 0.000 1.034 110 S CB 0.389 63.556 63.200 -0.055 0.000 0.939 110 S HN 0.391 nan 8.310 nan 0.000 0.513 111 I N 4.971 125.255 120.570 -0.478 0.000 2.322 111 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 111 I C -1.933 173.963 176.117 -0.368 0.000 1.060 111 I CA -2.065 58.728 61.300 -0.844 0.000 1.309 111 I CB 0.735 38.132 38.000 -1.005 0.000 1.415 111 I HN 0.329 nan 8.210 nan 0.000 0.492 112 P HA 0.155 nan 4.420 nan 0.000 0.277 112 P C -0.738 176.425 177.300 -0.229 0.000 1.240 112 P CA -0.500 62.495 63.100 -0.176 0.000 0.798 112 P CB 1.217 32.854 31.700 -0.105 0.000 0.979 113 A N 2.216 124.791 122.820 -0.409 0.000 2.350 113 A HA 0.395 4.715 4.320 -0.000 0.000 0.293 113 A C 1.100 178.481 177.584 -0.338 0.000 1.231 113 A CA 0.075 51.650 52.037 -0.771 0.000 0.883 113 A CB -0.755 17.757 19.000 -0.814 0.000 1.133 113 A HN 0.619 nan 8.150 nan 0.000 0.533 114 T N -0.406 114.022 114.554 -0.210 0.000 3.091 114 T HA 0.531 4.881 4.350 -0.000 0.000 0.277 114 T C 0.511 175.178 174.700 -0.054 0.000 0.996 114 T CA 0.335 62.377 62.100 -0.095 0.000 0.897 114 T CB 0.129 68.973 68.868 -0.040 0.000 1.109 114 T HN 1.323 nan 8.240 nan 0.000 0.534 115 G N 0.464 109.231 108.800 -0.056 0.000 2.677 115 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 115 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 115 G C 0.548 175.422 174.900 -0.042 0.000 1.435 115 G CA -0.028 45.057 45.100 -0.025 0.000 0.826 115 G HN 0.097 nan 8.290 nan 0.000 0.491 116 T N -2.428 112.049 114.554 -0.128 0.000 2.962 116 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 116 T C 2.128 176.771 174.700 -0.095 0.000 1.088 116 T CA 2.280 64.184 62.100 -0.325 0.000 1.127 116 T CB -0.350 68.066 68.868 -0.753 0.000 0.883 116 T HN 0.348 nan 8.240 nan 0.000 0.493 117 T N 1.094 115.673 114.554 0.042 0.000 2.674 117 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 117 T C 1.612 176.510 174.700 0.329 0.000 1.039 117 T CA 1.813 64.015 62.100 0.171 0.000 1.150 117 T CB -0.607 68.342 68.868 0.135 0.000 0.864 117 T HN 0.785 nan 8.240 nan 0.000 0.427 118 H N 0.669 119.838 119.070 0.165 0.000 2.321 118 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 118 H C 2.336 177.851 175.328 0.312 0.000 1.087 118 H CA 1.141 57.332 56.048 0.239 0.000 1.319 118 H CB -0.195 29.615 29.762 0.080 0.000 1.379 118 H HN 0.340 nan 8.280 nan 0.000 0.501 119 A N 0.703 123.755 122.820 0.387 0.000 2.024 119 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 119 A C 2.023 179.832 177.584 0.376 0.000 1.164 119 A CA 1.610 53.846 52.037 0.331 0.000 0.643 119 A CB -0.328 18.773 19.000 0.170 0.000 0.806 119 A HN 0.559 nan 8.150 nan 0.000 0.451 120 N N -1.720 117.140 118.700 0.268 0.000 2.459 120 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 120 N C 0.649 176.068 175.510 -0.151 0.000 1.046 120 N CA 1.245 54.317 53.050 0.036 0.000 0.904 120 N CB -0.241 38.169 38.487 -0.128 0.000 0.964 120 N HN 0.725 nan 8.380 nan 0.000 0.444 121 Y N -1.998 118.433 120.300 0.217 0.000 2.452 121 Y HA 0.328 4.878 4.550 -0.000 0.000 0.262 121 Y C -0.303 175.381 175.900 -0.359 0.000 1.089 121 Y CA -0.332 57.729 58.100 -0.066 0.000 1.262 121 Y CB 0.587 38.862 38.460 -0.308 0.000 1.236 121 Y HN -0.204 nan 8.280 nan 0.000 0.512 122 F N -0.812 119.348 119.950 0.351 0.000 2.539 122 F HA 0.280 4.807 4.527 -0.000 0.000 0.328 122 F C -0.655 175.188 175.800 0.072 0.000 1.148 122 F CA -1.505 56.578 58.000 0.138 0.000 0.940 122 F CB 0.813 39.808 39.000 -0.009 0.000 1.194 122 F HN -0.189 nan 8.300 nan 0.000 0.438 123 Y N 3.535 123.576 120.300 -0.430 0.000 2.734 123 Y HA 0.496 5.046 4.550 -0.000 0.000 0.353 123 Y C 0.570 176.317 175.900 -0.256 0.000 1.244 123 Y CA 0.104 57.815 58.100 -0.649 0.000 1.950 123 Y CB -0.490 37.233 38.460 -1.228 0.000 2.028 123 Y HN 0.769 nan 8.280 nan 0.000 0.421 124 G N 0.866 109.612 108.800 -0.090 0.000 2.352 124 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.324 124 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.324 124 G C -0.650 174.214 174.900 -0.060 0.000 1.249 124 G CA -0.680 44.301 45.100 -0.197 0.000 1.053 124 G HN 0.274 nan 8.290 nan 0.000 0.492 125 T N 1.012 115.481 114.554 -0.142 0.000 2.908 125 T HA 0.374 4.724 4.350 -0.000 0.000 0.301 125 T C 0.948 175.574 174.700 -0.123 0.000 1.019 125 T CA 0.491 62.520 62.100 -0.119 0.000 1.152 125 T CB 0.172 68.951 68.868 -0.148 0.000 0.966 125 T HN 0.533 nan 8.240 nan 0.000 0.540 126 I N 7.384 127.858 120.570 -0.160 0.000 2.363 126 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 126 I C -1.601 174.383 176.117 -0.222 0.000 1.075 126 I CA -2.234 58.902 61.300 -0.273 0.000 1.333 126 I CB 0.629 38.312 38.000 -0.529 0.000 1.415 126 I HN 0.360 nan 8.210 nan 0.000 0.502 127 P HA -0.009 nan 4.420 nan 0.000 0.271 127 P C -0.716 176.562 177.300 -0.037 0.000 1.216 127 P CA -0.329 62.692 63.100 -0.131 0.000 0.776 127 P CB 1.381 32.953 31.700 -0.214 0.000 0.881 128 C N 3.951 123.251 119.300 -0.000 0.000 2.355 128 C HA 0.544 5.004 4.460 -0.000 0.000 0.332 128 C C 1.016 176.065 174.990 0.098 0.000 1.255 128 C CA 0.045 59.096 59.018 0.055 0.000 1.792 128 C CB 0.266 28.033 27.740 0.046 0.000 2.300 128 C HN 0.790 nan 8.230 nan 0.000 0.515 129 T N 3.506 118.148 114.554 0.145 0.000 2.788 129 T HA 0.415 4.765 4.350 -0.000 0.000 0.287 129 T C 0.307 175.127 174.700 0.200 0.000 1.007 129 T CA -0.459 61.735 62.100 0.157 0.000 1.005 129 T CB 0.390 69.350 68.868 0.153 0.000 1.012 129 T HN 0.933 nan 8.240 nan 0.000 0.530 130 R N 0.584 121.165 120.500 0.135 0.000 2.649 130 R HA 0.448 4.788 4.340 -0.000 0.000 0.270 130 R C -0.052 176.253 176.300 0.009 0.000 1.105 130 R CA -1.039 55.116 56.100 0.092 0.000 1.193 130 R CB 0.313 30.636 30.300 0.037 0.000 1.120 130 R HN 0.548 nan 8.270 nan 0.000 0.561 131 K N 0.667 120.942 120.400 -0.208 0.000 2.319 131 K HA 0.054 4.374 4.320 -0.000 0.000 0.265 131 K C 0.062 176.615 176.600 -0.079 0.000 1.000 131 K CA 0.201 56.310 56.287 -0.298 0.000 0.943 131 K CB 0.471 32.740 32.500 -0.384 0.000 0.950 131 K HN 0.381 nan 8.250 nan 0.000 0.485 132 M N 1.271 120.861 119.600 -0.017 0.000 2.288 132 M HA 0.099 4.579 4.480 -0.000 0.000 0.334 132 M C 0.605 176.912 176.300 0.011 0.000 1.150 132 M CA -0.497 54.822 55.300 0.032 0.000 1.118 132 M CB 1.327 33.990 32.600 0.106 0.000 1.501 132 M HN 0.708 nan 8.290 nan 0.000 0.462 133 T N -2.861 111.705 114.554 0.020 0.000 2.849 133 T HA 0.157 4.507 4.350 -0.000 0.000 0.284 133 T C 0.594 175.304 174.700 0.017 0.000 1.004 133 T CA -0.866 61.240 62.100 0.010 0.000 1.021 133 T CB 0.785 69.660 68.868 0.013 0.000 1.013 133 T HN 0.570 nan 8.240 nan 0.000 0.527 134 D N 0.962 121.365 120.400 0.005 0.000 2.117 134 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 134 D C 2.354 178.662 176.300 0.013 0.000 0.987 134 D CA 1.658 55.658 54.000 0.000 0.000 0.829 134 D CB -0.717 40.079 40.800 -0.007 0.000 0.961 134 D HN 0.752 nan 8.370 nan 0.000 0.460 135 A N 1.052 123.884 122.820 0.020 0.000 1.902 135 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 135 A C 2.111 179.726 177.584 0.052 0.000 1.181 135 A CA 1.547 53.601 52.037 0.029 0.000 0.623 135 A CB -0.494 18.522 19.000 0.027 0.000 0.818 135 A HN 0.206 nan 8.150 nan 0.000 0.443 136 E N -0.394 119.843 120.200 0.062 0.000 2.047 136 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 136 E C 1.891 178.582 176.600 0.152 0.000 0.987 136 E CA 1.264 57.724 56.400 0.100 0.000 0.799 136 E CB -0.259 29.494 29.700 0.090 0.000 0.752 136 E HN 0.700 nan 8.360 nan 0.000 0.449 137 I N 1.561 122.202 120.570 0.119 0.000 2.315 137 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 137 I C 1.674 177.794 176.117 0.005 0.000 1.117 137 I CA 0.738 62.085 61.300 0.077 0.000 1.404 137 I CB -0.197 37.777 38.000 -0.043 0.000 1.071 137 I HN 0.063 nan 8.210 nan 0.000 0.419 138 N N 0.855 119.563 118.700 0.014 0.000 2.467 138 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 138 N C 1.076 176.610 175.510 0.041 0.000 1.106 138 N CA 0.599 53.652 53.050 0.005 0.000 0.892 138 N CB 0.099 38.584 38.487 -0.003 0.000 0.969 138 N HN 0.369 nan 8.380 nan 0.000 0.454 139 G N 0.540 109.387 108.800 0.078 0.000 3.137 139 G HA2 0.045 4.005 3.960 -0.000 0.000 0.163 139 G HA3 0.045 4.005 3.960 -0.000 0.000 0.163 139 G C 0.067 175.040 174.900 0.123 0.000 1.602 139 G CA -0.214 44.938 45.100 0.086 0.000 1.067 139 G HN -0.000 nan 8.290 nan 0.000 0.568 140 E N 0.854 121.139 120.200 0.141 0.000 1.892 140 E HA 0.121 4.471 4.350 -0.000 0.000 0.271 140 E C 0.491 177.245 176.600 0.257 0.000 1.146 140 E CA -0.562 55.939 56.400 0.169 0.000 1.096 140 E CB 0.358 30.133 29.700 0.124 0.000 1.155 140 E HN 0.451 nan 8.360 nan 0.000 0.458 141 Y N 3.333 123.697 120.300 0.106 0.000 1.977 141 Y HA -0.381 4.169 4.550 -0.000 0.000 0.264 141 Y C 1.599 177.573 175.900 0.124 0.000 1.167 141 Y CA 2.547 60.707 58.100 0.100 0.000 1.102 141 Y CB -0.023 38.484 38.460 0.079 0.000 0.948 141 Y HN 0.307 nan 8.280 nan 0.000 0.489 142 E N -0.360 119.799 120.200 -0.068 0.000 2.097 142 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 142 E C 2.141 178.718 176.600 -0.039 0.000 1.000 142 E CA 1.628 57.933 56.400 -0.158 0.000 0.804 142 E CB -0.900 28.827 29.700 0.044 0.000 0.740 142 E HN 0.747 nan 8.360 nan 0.000 0.454 143 W N 1.295 122.542 121.300 -0.088 0.000 2.355 143 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 143 W C 1.753 178.201 176.519 -0.118 0.000 1.206 143 W CA 1.572 58.865 57.345 -0.088 0.000 1.284 143 W CB -0.016 29.422 29.460 -0.037 0.000 1.145 143 W HN 0.095 nan 8.180 nan 0.000 0.502 144 E N -0.018 120.230 120.200 0.080 0.000 2.153 144 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 144 E C 2.126 178.642 176.600 -0.139 0.000 0.988 144 E CA 2.248 58.643 56.400 -0.009 0.000 0.811 144 E CB -0.548 29.220 29.700 0.113 0.000 0.746 144 E HN 0.025 nan 8.360 nan 0.000 0.466 145 T N -0.859 113.570 114.554 -0.209 0.000 2.746 145 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 145 T C 1.727 176.213 174.700 -0.357 0.000 1.039 145 T CA 1.279 63.224 62.100 -0.259 0.000 1.142 145 T CB -0.626 68.030 68.868 -0.354 0.000 0.866 145 T HN 0.402 nan 8.240 nan 0.000 0.444 146 G N 1.940 110.459 108.800 -0.468 0.000 2.418 146 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 146 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 146 G C 1.675 176.255 174.900 -0.535 0.000 1.158 146 G CA 0.572 45.310 45.100 -0.604 0.000 0.771 146 G HN 0.383 nan 8.290 nan 0.000 0.545 147 N N 0.481 118.895 118.700 -0.476 0.000 2.104 147 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 147 N C 2.357 177.743 175.510 -0.207 0.000 1.024 147 N CA 1.287 54.131 53.050 -0.344 0.000 0.853 147 N CB -0.532 37.815 38.487 -0.233 0.000 1.008 147 N HN 0.202 nan 8.380 nan 0.000 0.424 148 V N 1.623 121.446 119.914 -0.153 0.000 2.407 148 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 148 V C 2.266 178.343 176.094 -0.028 0.000 1.055 148 V CA 1.045 63.308 62.300 -0.061 0.000 1.049 148 V CB -0.378 31.431 31.823 -0.024 0.000 0.662 148 V HN 0.230 nan 8.190 nan 0.000 0.455 149 I N -0.241 120.270 120.570 -0.098 0.000 2.202 149 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 149 I C 2.385 178.540 176.117 0.064 0.000 1.091 149 I CA 1.243 62.541 61.300 -0.003 0.000 1.368 149 I CB -0.379 37.522 38.000 -0.165 0.000 1.058 149 I HN 0.154 nan 8.210 nan 0.000 0.410 150 V N 0.843 120.663 119.914 -0.157 0.000 2.295 150 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 150 V C 2.498 178.631 176.094 0.065 0.000 1.049 150 V CA 2.226 64.442 62.300 -0.140 0.000 1.024 150 V CB -0.778 30.805 31.823 -0.400 0.000 0.648 150 V HN 0.525 nan 8.190 nan 0.000 0.447 151 E N 0.181 120.390 120.200 0.015 0.000 2.118 151 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 151 E C 2.156 178.827 176.600 0.119 0.000 0.992 151 E CA 1.942 58.372 56.400 0.050 0.000 0.804 151 E CB -0.167 29.542 29.700 0.015 0.000 0.741 151 E HN 0.634 nan 8.360 nan 0.000 0.458 152 T N 0.360 115.019 114.554 0.175 0.000 2.746 152 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 152 T C 1.375 176.197 174.700 0.204 0.000 1.039 152 T CA 1.428 63.640 62.100 0.186 0.000 1.142 152 T CB -0.359 68.648 68.868 0.232 0.000 0.866 152 T HN 0.161 nan 8.240 nan 0.000 0.444 153 F N 1.580 121.588 119.950 0.096 0.000 2.113 153 F HA 0.023 4.550 4.527 -0.000 0.000 0.297 153 F C 2.482 178.323 175.800 0.068 0.000 1.103 153 F CA 0.771 58.831 58.000 0.099 0.000 1.248 153 F CB -0.648 38.455 39.000 0.171 0.000 0.999 153 F HN 0.228 nan 8.300 nan 0.000 0.475 154 E N 0.136 120.494 120.200 0.264 0.000 2.038 154 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 154 E C 2.159 178.808 176.600 0.081 0.000 1.000 154 E CA 1.164 57.651 56.400 0.146 0.000 0.803 154 E CB -0.186 29.579 29.700 0.108 0.000 0.750 154 E HN 0.245 nan 8.360 nan 0.000 0.448 155 K N 0.689 121.130 120.400 0.068 0.000 2.152 155 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 155 K C 1.820 178.427 176.600 0.011 0.000 1.048 155 K CA 1.196 57.503 56.287 0.034 0.000 0.933 155 K CB -0.116 32.403 32.500 0.032 0.000 0.721 155 K HN 0.257 nan 8.250 nan 0.000 0.447 156 Q N -0.638 119.160 119.800 -0.004 0.000 2.280 156 Q HA 0.133 4.473 4.340 -0.000 0.000 0.201 156 Q C 0.233 176.201 176.000 -0.053 0.000 0.890 156 Q CA 0.138 55.913 55.803 -0.047 0.000 0.947 156 Q CB 0.786 29.467 28.738 -0.095 0.000 1.081 156 Q HN 0.424 nan 8.270 nan 0.000 0.502 157 G N 2.406 111.198 108.800 -0.013 0.000 2.338 157 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.296 157 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.296 157 G C -0.204 174.680 174.900 -0.026 0.000 1.040 157 G CA 0.337 45.434 45.100 -0.004 0.000 1.004 157 G HN 0.473 nan 8.290 nan 0.000 0.509 158 I N -0.649 119.903 120.570 -0.031 0.000 2.441 158 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 158 I C -0.773 175.404 176.117 0.101 0.000 0.994 158 I CA -1.181 60.075 61.300 -0.072 0.000 1.144 158 I CB 1.518 39.315 38.000 -0.339 0.000 1.314 158 I HN 0.035 nan 8.210 nan 0.000 0.445 159 D N 5.739 126.195 120.400 0.094 0.000 2.295 159 D HA 0.310 4.950 4.640 -0.000 0.000 0.248 159 D C 0.865 177.267 176.300 0.171 0.000 1.154 159 D CA 0.003 54.078 54.000 0.125 0.000 0.857 159 D CB 2.060 42.915 40.800 0.091 0.000 1.117 159 D HN 0.697 nan 8.370 nan 0.000 0.468 160 A N 3.820 126.648 122.820 0.014 0.000 2.076 160 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 160 A C 1.942 179.608 177.584 0.137 0.000 1.160 160 A CA 1.787 53.722 52.037 -0.171 0.000 0.653 160 A CB -0.337 17.775 19.000 -1.481 0.000 0.801 160 A HN 0.625 nan 8.150 nan 0.000 0.455 161 A N -1.247 121.625 122.820 0.087 0.000 2.119 161 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 161 A C 1.913 179.608 177.584 0.184 0.000 1.152 161 A CA 1.166 53.292 52.037 0.148 0.000 0.708 161 A CB -0.189 18.875 19.000 0.108 0.000 0.805 161 A HN 0.646 nan 8.150 nan 0.000 0.460 162 Q N -2.375 117.515 119.800 0.150 0.000 2.317 162 Q HA 0.294 4.634 4.340 -0.000 0.000 0.220 162 Q C -0.218 175.787 176.000 0.009 0.000 0.873 162 Q CA 0.110 55.951 55.803 0.063 0.000 0.936 162 Q CB 0.610 29.352 28.738 0.005 0.000 1.105 162 Q HN 0.476 nan 8.270 nan 0.000 0.520 163 M N 1.931 121.625 119.600 0.157 0.000 1.986 163 M HA 0.252 4.732 4.480 -0.000 0.000 0.247 163 M C -2.514 173.903 176.300 0.194 0.000 0.851 163 M CA -2.399 53.027 55.300 0.211 0.000 0.785 163 M CB 1.443 34.154 32.600 0.186 0.000 1.554 163 M HN -0.268 nan 8.290 nan 0.000 0.361 164 P HA 0.282 nan 4.420 nan 0.000 0.254 164 P C 0.004 176.793 177.300 -0.853 0.000 1.631 164 P CA 0.430 63.116 63.100 -0.690 0.000 0.861 164 P CB -0.218 31.262 31.700 -0.368 0.000 1.663 165 G N -1.554 106.868 108.800 -0.630 0.000 2.673 165 G HA2 0.500 4.460 3.960 -0.000 0.000 0.292 165 G HA3 0.500 4.460 3.960 -0.000 0.000 0.292 165 G C -2.229 172.547 174.900 -0.206 0.000 1.450 165 G CA -0.455 44.373 45.100 -0.453 0.000 0.837 165 G HN 0.073 nan 8.290 nan 0.000 0.505 166 V N 0.621 120.493 119.914 -0.071 0.000 3.098 166 V HA 0.658 4.778 4.120 -0.000 0.000 0.294 166 V C -1.534 174.636 176.094 0.127 0.000 1.351 166 V CA -0.857 61.536 62.300 0.155 0.000 0.999 166 V CB 1.975 34.084 31.823 0.478 0.000 1.104 166 V HN 0.790 nan 8.190 nan 0.000 0.438 167 L N 5.779 127.061 121.223 0.098 0.000 2.287 167 L HA 0.616 4.956 4.340 -0.000 0.000 0.287 167 L C -0.506 176.453 176.870 0.149 0.000 1.022 167 L CA -0.929 53.971 54.840 0.099 0.000 0.814 167 L CB 1.787 43.872 42.059 0.044 0.000 1.217 167 L HN 0.424 nan 8.230 nan 0.000 0.420 168 V N 2.989 123.013 119.914 0.185 0.000 2.385 168 V HA 0.104 4.224 4.120 -0.000 0.000 0.269 168 V C 0.555 176.793 176.094 0.240 0.000 1.043 168 V CA -0.585 61.841 62.300 0.210 0.000 0.906 168 V CB 0.698 32.651 31.823 0.217 0.000 0.995 168 V HN 0.597 nan 8.190 nan 0.000 0.467 169 H N 4.385 123.540 119.070 0.141 0.000 3.195 169 H HA -0.087 4.468 4.556 -0.000 0.000 0.302 169 H C 1.250 176.658 175.328 0.134 0.000 0.950 169 H CA 1.484 57.604 56.048 0.119 0.000 1.398 169 H CB 0.410 30.228 29.762 0.092 0.000 1.377 169 H HN 0.994 nan 8.280 nan 0.000 0.572 170 S N 1.952 117.760 115.700 0.180 0.000 3.358 170 S HA -0.286 4.184 4.470 -0.000 0.000 0.309 170 S C 0.889 175.584 174.600 0.158 0.000 1.247 170 S CA 1.587 59.891 58.200 0.173 0.000 0.961 170 S CB -1.579 61.781 63.200 0.267 0.000 1.074 170 S HN 0.968 nan 8.310 nan 0.000 0.625 171 H N -0.633 118.468 119.070 0.052 0.000 2.654 171 H HA 0.530 5.086 4.556 -0.000 0.000 0.170 171 H C 0.871 176.137 175.328 -0.103 0.000 1.045 171 H CA 0.429 56.494 56.048 0.027 0.000 1.178 171 H CB 0.985 30.852 29.762 0.176 0.000 1.162 171 H HN 0.504 nan 8.280 nan 0.000 0.399 172 G N 0.154 109.023 108.800 0.115 0.000 2.320 172 G HA2 0.203 4.163 3.960 -0.000 0.000 0.296 172 G HA3 0.203 4.163 3.960 -0.000 0.000 0.296 172 G C -3.126 171.815 174.900 0.069 0.000 1.306 172 G CA -0.810 44.297 45.100 0.013 0.000 0.836 172 G HN 0.214 nan 8.290 nan 0.000 0.517 173 P HA 0.645 nan 4.420 nan 0.000 0.286 173 P C -1.467 175.863 177.300 0.050 0.000 1.261 173 P CA -0.302 62.837 63.100 0.066 0.000 0.821 173 P CB 1.422 33.124 31.700 0.003 0.000 1.013 174 F N 1.016 121.014 119.950 0.081 0.000 2.540 174 F HA 0.636 5.163 4.527 0.000 0.000 0.317 174 F C 0.226 176.015 175.800 -0.019 0.000 1.104 174 F CA -0.260 57.807 58.000 0.112 0.000 0.913 174 F CB 2.216 41.289 39.000 0.121 0.000 1.170 174 F HN 0.385 nan 8.300 nan 0.000 0.450 175 A N 2.863 125.771 122.820 0.148 0.000 2.527 175 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 175 A C -2.033 175.624 177.584 0.121 0.000 1.117 175 A CA -0.673 51.300 52.037 -0.106 0.000 0.723 175 A CB 1.248 20.223 19.000 -0.041 0.000 1.313 175 A HN 0.873 nan 8.150 nan 0.000 0.411 176 W N -0.699 120.663 121.300 0.102 0.000 3.018 176 W HA 0.852 5.512 4.660 -0.000 0.000 0.352 176 W C -0.047 176.511 176.519 0.066 0.000 1.230 176 W CA -0.546 56.836 57.345 0.062 0.000 1.162 176 W CB 0.668 30.135 29.460 0.011 0.000 1.483 176 W HN 1.380 nan 8.180 nan 0.000 0.584 177 G N -0.336 108.676 108.800 0.353 0.000 2.634 177 G HA2 0.275 4.235 3.960 -0.000 0.000 0.309 177 G HA3 0.275 4.235 3.960 -0.000 0.000 0.309 177 G C -0.456 174.568 174.900 0.207 0.000 1.299 177 G CA -0.966 44.270 45.100 0.226 0.000 0.798 177 G HN 0.469 nan 8.290 nan 0.000 0.490 178 K N -0.270 120.213 120.400 0.138 0.000 2.288 178 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 178 K C 0.518 177.179 176.600 0.102 0.000 1.048 178 K CA 1.534 57.887 56.287 0.110 0.000 0.956 178 K CB -0.107 32.434 32.500 0.068 0.000 0.746 178 K HN 0.567 nan 8.250 nan 0.000 0.461 179 N N -3.037 115.722 118.700 0.099 0.000 3.308 179 N HA 0.251 4.991 4.740 -0.000 0.000 0.276 179 N C 0.124 175.693 175.510 0.098 0.000 1.533 179 N CA -0.192 52.914 53.050 0.092 0.000 0.878 179 N CB 0.401 38.918 38.487 0.049 0.000 1.566 179 N HN -0.193 nan 8.380 nan 0.000 0.546 180 A N -0.049 122.829 122.820 0.097 0.000 1.873 180 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 180 A C 1.822 179.429 177.584 0.039 0.000 1.193 180 A CA 2.206 54.304 52.037 0.101 0.000 0.629 180 A CB -1.256 17.805 19.000 0.101 0.000 0.826 180 A HN 0.835 nan 8.150 nan 0.000 0.447 181 E N -0.699 119.485 120.200 -0.028 0.000 2.058 181 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 181 E C 1.780 178.216 176.600 -0.274 0.000 0.997 181 E CA 1.475 57.779 56.400 -0.161 0.000 0.801 181 E CB -0.215 29.360 29.700 -0.207 0.000 0.746 181 E HN 0.590 nan 8.360 nan 0.000 0.450 182 D N -0.294 120.008 120.400 -0.163 0.000 2.149 182 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 182 D C 1.748 178.055 176.300 0.011 0.000 0.990 182 D CA 1.563 55.512 54.000 -0.085 0.000 0.839 182 D CB -0.123 40.680 40.800 0.004 0.000 0.948 182 D HN 0.274 nan 8.370 nan 0.000 0.460 183 A N -0.321 122.529 122.820 0.049 0.000 1.898 183 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 183 A C 2.521 180.145 177.584 0.067 0.000 1.181 183 A CA 1.415 53.509 52.037 0.095 0.000 0.620 183 A CB -0.768 18.327 19.000 0.159 0.000 0.819 183 A HN 0.205 nan 8.150 nan 0.000 0.442 184 V N -0.280 119.661 119.914 0.045 0.000 2.343 184 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 184 V C 2.287 178.415 176.094 0.055 0.000 1.051 184 V CA 2.220 64.546 62.300 0.043 0.000 1.036 184 V CB -1.106 30.742 31.823 0.041 0.000 0.654 184 V HN 0.717 nan 8.190 nan 0.000 0.451 185 H N -0.197 118.821 119.070 -0.086 0.000 2.387 185 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 185 H C 2.237 177.464 175.328 -0.168 0.000 1.090 185 H CA 1.316 57.281 56.048 -0.138 0.000 1.332 185 H CB 0.139 29.860 29.762 -0.069 0.000 1.386 185 H HN 0.409 nan 8.280 nan 0.000 0.516 186 N N 0.594 119.310 118.700 0.026 0.000 2.244 186 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 186 N C 1.975 177.507 175.510 0.038 0.000 1.016 186 N CA 0.911 53.932 53.050 -0.047 0.000 0.866 186 N CB -0.208 38.235 38.487 -0.074 0.000 0.980 186 N HN 0.320 nan 8.380 nan 0.000 0.430 187 A N 1.244 124.074 122.820 0.018 0.000 1.898 187 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 187 A C 2.201 179.770 177.584 -0.024 0.000 1.181 187 A CA 1.147 53.191 52.037 0.011 0.000 0.620 187 A CB -0.533 18.474 19.000 0.012 0.000 0.819 187 A HN 0.360 nan 8.150 nan 0.000 0.442 188 I N -1.748 118.778 120.570 -0.074 0.000 2.353 188 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 188 I C 1.857 177.902 176.117 -0.120 0.000 1.119 188 I CA 1.472 62.709 61.300 -0.106 0.000 1.417 188 I CB -0.600 37.279 38.000 -0.201 0.000 1.078 188 I HN -0.005 nan 8.210 nan 0.000 0.421 189 V N 0.846 120.654 119.914 -0.177 0.000 2.358 189 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 189 V C 2.570 178.631 176.094 -0.056 0.000 1.047 189 V CA 1.824 64.002 62.300 -0.203 0.000 1.035 189 V CB -0.906 30.612 31.823 -0.509 0.000 0.658 189 V HN 0.576 nan 8.190 nan 0.000 0.452 190 L N 0.893 122.118 121.223 0.002 0.000 2.042 190 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 190 L C 2.384 179.163 176.870 -0.152 0.000 1.076 190 L CA 2.461 57.180 54.840 -0.200 0.000 0.749 190 L CB -0.907 41.048 42.059 -0.173 0.000 0.893 190 L HN 0.421 nan 8.230 nan 0.000 0.432 191 E N -0.418 119.754 120.200 -0.046 0.000 2.110 191 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 191 E C 2.017 178.662 176.600 0.075 0.000 0.988 191 E CA 1.326 57.754 56.400 0.046 0.000 0.804 191 E CB -0.152 29.590 29.700 0.070 0.000 0.745 191 E HN 0.521 nan 8.360 nan 0.000 0.458 192 E N -0.034 120.173 120.200 0.012 0.000 2.031 192 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 192 E C 2.308 178.950 176.600 0.069 0.000 0.994 192 E CA 1.686 58.105 56.400 0.032 0.000 0.800 192 E CB -0.665 29.024 29.700 -0.017 0.000 0.752 192 E HN 0.425 nan 8.360 nan 0.000 0.447 193 V N -0.773 119.130 119.914 -0.018 0.000 2.626 193 V HA -0.011 4.109 4.120 -0.000 0.000 0.252 193 V C 2.257 178.310 176.094 -0.069 0.000 1.067 193 V CA 1.625 63.901 62.300 -0.040 0.000 1.081 193 V CB -0.850 30.881 31.823 -0.154 0.000 0.686 193 V HN 0.135 nan 8.190 nan 0.000 0.468 194 A N -0.288 122.482 122.820 -0.083 0.000 1.898 194 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 194 A C 2.168 179.952 177.584 0.333 0.000 1.181 194 A CA 1.791 53.810 52.037 -0.029 0.000 0.620 194 A CB -0.901 18.138 19.000 0.064 0.000 0.819 194 A HN 0.744 nan 8.150 nan 0.000 0.442 195 Y N 0.212 120.595 120.300 0.139 0.000 2.114 195 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 195 Y C 2.349 178.353 175.900 0.174 0.000 1.143 195 Y CA 2.272 60.385 58.100 0.021 0.000 1.135 195 Y CB -0.271 38.032 38.460 -0.263 0.000 0.980 195 Y HN 0.248 nan 8.280 nan 0.000 0.499 196 M N -0.495 119.247 119.600 0.238 0.000 2.296 196 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 196 M C 2.332 178.709 176.300 0.129 0.000 1.064 196 M CA 1.406 56.819 55.300 0.188 0.000 1.109 196 M CB -0.704 32.009 32.600 0.189 0.000 1.396 196 M HN 0.490 nan 8.290 nan 0.000 0.430 197 G N 0.730 109.621 108.800 0.150 0.000 2.408 197 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 197 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 197 G C 1.488 176.565 174.900 0.294 0.000 1.150 197 G CA 0.463 45.697 45.100 0.223 0.000 0.776 197 G HN 0.377 nan 8.290 nan 0.000 0.542 198 I N -0.285 120.365 120.570 0.134 0.000 2.179 198 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 198 I C 2.328 178.122 176.117 -0.538 0.000 1.088 198 I CA 1.069 62.152 61.300 -0.361 0.000 1.357 198 I CB -0.208 37.330 38.000 -0.770 0.000 1.051 198 I HN 0.094 nan 8.210 nan 0.000 0.409 199 F N 0.541 120.411 119.950 -0.133 0.000 2.335 199 F HA -0.112 4.415 4.527 0.000 0.000 0.296 199 F C 2.730 178.500 175.800 -0.049 0.000 1.091 199 F CA 0.816 58.743 58.000 -0.121 0.000 1.399 199 F CB -1.013 37.869 39.000 -0.197 0.000 1.067 199 F HN 0.296 nan 8.300 nan 0.000 0.520 200 C N 0.229 119.594 119.300 0.108 0.000 2.446 200 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 200 C C 2.713 177.731 174.990 0.048 0.000 1.366 200 C CA 0.289 59.356 59.018 0.081 0.000 1.763 200 C CB -1.434 26.351 27.740 0.074 0.000 1.929 200 C HN 0.525 nan 8.230 nan 0.000 0.509 201 R N 1.054 121.572 120.500 0.029 0.000 2.073 201 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 201 R C 2.531 178.819 176.300 -0.019 0.000 1.120 201 R CA 1.759 57.864 56.100 0.007 0.000 0.967 201 R CB -0.626 29.671 30.300 -0.006 0.000 0.862 201 R HN 0.742 nan 8.270 nan 0.000 0.436 202 Q N 0.521 120.299 119.800 -0.038 0.000 2.096 202 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 202 Q C 2.142 178.153 176.000 0.018 0.000 0.982 202 Q CA 1.657 57.449 55.803 -0.019 0.000 0.850 202 Q CB -0.035 28.710 28.738 0.011 0.000 0.901 202 Q HN 0.446 nan 8.270 nan 0.000 0.422 203 L N -0.493 120.754 121.223 0.041 0.000 2.093 203 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 203 L C 0.733 177.616 176.870 0.022 0.000 1.085 203 L CA 0.754 55.617 54.840 0.037 0.000 0.755 203 L CB -0.022 42.066 42.059 0.048 0.000 0.904 203 L HN 0.166 nan 8.230 nan 0.000 0.435 204 A N -0.593 122.238 122.820 0.018 0.000 2.943 204 A HA 0.390 4.710 4.320 -0.000 0.000 0.327 204 A C -1.839 175.749 177.584 0.006 0.000 1.141 204 A CA -0.945 51.098 52.037 0.011 0.000 0.773 204 A CB 0.226 19.233 19.000 0.013 0.000 1.143 204 A HN -0.067 nan 8.150 nan 0.000 0.463 205 P HA -0.153 nan 4.420 nan 0.000 0.221 205 P C 0.483 177.781 177.300 -0.004 0.000 1.145 205 P CA 1.317 64.412 63.100 -0.008 0.000 0.795 205 P CB 0.387 32.078 31.700 -0.016 0.000 0.775 206 Q N -0.807 118.992 119.800 -0.003 0.000 2.189 206 Q HA 0.254 4.594 4.340 -0.000 0.000 0.221 206 Q C 0.437 176.435 176.000 -0.002 0.000 0.848 206 Q CA -0.308 55.493 55.803 -0.003 0.000 1.007 206 Q CB -0.297 28.438 28.738 -0.005 0.000 1.116 206 Q HN 0.244 nan 8.270 nan 0.000 0.481 207 L N 3.468 124.692 121.223 0.001 0.000 2.534 207 L HA 0.141 4.481 4.340 -0.000 0.000 0.271 207 L C -1.810 175.056 176.870 -0.007 0.000 1.178 207 L CA -1.074 53.766 54.840 -0.000 0.000 0.907 207 L CB 0.565 42.628 42.059 0.006 0.000 1.164 207 L HN 0.170 nan 8.230 nan 0.000 0.482 208 P HA 0.171 nan 4.420 nan 0.000 0.276 208 P C -0.897 176.384 177.300 -0.032 0.000 1.244 208 P CA -0.642 62.446 63.100 -0.021 0.000 0.801 208 P CB 0.792 32.480 31.700 -0.020 0.000 1.006 209 D N 0.586 120.958 120.400 -0.047 0.000 2.378 209 D HA 0.076 4.716 4.640 -0.000 0.000 0.238 209 D C 0.824 177.085 176.300 -0.066 0.000 1.180 209 D CA 0.216 54.173 54.000 -0.072 0.000 0.895 209 D CB 0.125 40.869 40.800 -0.094 0.000 1.192 209 D HN 0.384 nan 8.370 nan 0.000 0.438 210 M N -0.269 119.281 119.600 -0.083 0.000 2.240 210 M HA 0.084 4.564 4.480 -0.000 0.000 0.317 210 M C -0.167 176.106 176.300 -0.045 0.000 1.087 210 M CA -0.140 55.124 55.300 -0.060 0.000 1.176 210 M CB 0.129 32.686 32.600 -0.072 0.000 1.439 210 M HN 0.143 nan 8.290 nan 0.000 0.452 211 Q N 1.768 121.556 119.800 -0.020 0.000 2.304 211 Q HA -0.105 4.235 4.340 -0.000 0.000 0.301 211 Q C 0.656 176.655 176.000 -0.001 0.000 1.063 211 Q CA 0.121 55.920 55.803 -0.007 0.000 0.947 211 Q CB 0.643 29.387 28.738 0.011 0.000 1.201 211 Q HN 0.736 nan 8.270 nan 0.000 0.389 212 Q N 1.751 121.546 119.800 -0.008 0.000 2.124 212 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 212 Q C 1.384 177.411 176.000 0.046 0.000 0.977 212 Q CA 2.370 58.171 55.803 -0.002 0.000 0.850 212 Q CB -0.048 28.678 28.738 -0.019 0.000 0.901 212 Q HN 0.837 nan 8.270 nan 0.000 0.429 213 T N 0.799 115.379 114.554 0.043 0.000 2.684 213 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 213 T C 1.542 176.293 174.700 0.086 0.000 1.036 213 T CA 1.314 63.448 62.100 0.058 0.000 1.148 213 T CB -0.396 68.496 68.868 0.040 0.000 0.863 213 T HN 0.229 nan 8.240 nan 0.000 0.436 214 L N 0.794 122.070 121.223 0.090 0.000 2.093 214 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 214 L C 2.163 179.154 176.870 0.202 0.000 1.085 214 L CA 1.336 56.265 54.840 0.148 0.000 0.755 214 L CB -0.750 41.377 42.059 0.113 0.000 0.904 214 L HN 0.253 nan 8.230 nan 0.000 0.435 215 L N -0.665 120.645 121.223 0.146 0.000 2.012 215 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 215 L C 2.249 179.308 176.870 0.315 0.000 1.073 215 L CA 1.680 56.635 54.840 0.192 0.000 0.748 215 L CB -0.454 41.667 42.059 0.103 0.000 0.891 215 L HN 0.424 nan 8.230 nan 0.000 0.431 216 N N 0.012 118.882 118.700 0.285 0.000 2.084 216 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 216 N C 1.757 177.355 175.510 0.146 0.000 1.030 216 N CA 0.898 54.109 53.050 0.269 0.000 0.849 216 N CB -0.442 38.165 38.487 0.200 0.000 1.012 216 N HN 0.149 nan 8.380 nan 0.000 0.423 217 K N 1.265 121.729 120.400 0.108 0.000 2.015 217 K HA -0.180 4.140 4.320 -0.000 0.000 0.216 217 K C 1.850 178.422 176.600 -0.046 0.000 1.052 217 K CA 1.581 57.871 56.287 0.006 0.000 0.937 217 K CB -0.692 31.797 32.500 -0.018 0.000 0.719 217 K HN 0.453 nan 8.250 nan 0.000 0.446 218 H N -1.891 117.211 119.070 0.054 0.000 2.363 218 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 218 H C 2.058 177.397 175.328 0.019 0.000 1.074 218 H CA 1.720 57.791 56.048 0.038 0.000 1.354 218 H CB -0.155 29.649 29.762 0.070 0.000 1.397 218 H HN 0.301 nan 8.280 nan 0.000 0.516 219 Y N 0.814 121.160 120.300 0.077 0.000 2.206 219 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 219 Y C 2.203 178.014 175.900 -0.149 0.000 1.123 219 Y CA 0.567 58.620 58.100 -0.079 0.000 1.142 219 Y CB -0.191 38.154 38.460 -0.191 0.000 1.006 219 Y HN -0.045 nan 8.280 nan 0.000 0.518 220 L N 0.647 121.807 121.223 -0.105 0.000 2.093 220 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 220 L C 2.559 179.344 176.870 -0.143 0.000 1.085 220 L CA 1.614 56.367 54.840 -0.145 0.000 0.755 220 L CB -1.181 40.836 42.059 -0.070 0.000 0.904 220 L HN 0.178 nan 8.230 nan 0.000 0.435 221 R N 0.480 120.908 120.500 -0.120 0.000 2.112 221 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 221 R C 0.920 177.129 176.300 -0.151 0.000 1.137 221 R CA 1.645 57.670 56.100 -0.125 0.000 0.944 221 R CB -0.064 30.153 30.300 -0.139 0.000 0.857 221 R HN 0.447 nan 8.270 nan 0.000 0.435 222 K N -0.995 119.292 120.400 -0.190 0.000 2.240 222 K HA 0.272 4.592 4.320 -0.000 0.000 0.237 222 K C -0.642 175.791 176.600 -0.278 0.000 1.027 222 K CA -0.576 55.544 56.287 -0.279 0.000 0.937 222 K CB 0.760 33.019 32.500 -0.402 0.000 1.171 222 K HN 0.260 nan 8.250 nan 0.000 0.479 223 H N 0.000 118.863 119.070 -0.345 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.855 56.048 -0.322 0.000 1.023 223 H CB 0.000 29.406 29.762 -0.593 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496