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 1u6s_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGAAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.300 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 -9 T N 0.954 115.507 114.554 -0.001 0.000 2.916 -9 T HA 0.694 5.046 4.350 0.003 0.000 0.292 -9 T C -1.599 173.100 174.700 -0.001 0.000 1.055 -9 T CA -0.352 61.747 62.100 -0.001 0.000 1.009 -9 T CB 1.799 70.666 68.868 -0.001 0.000 1.118 -9 T HN 0.727 nan 8.240 nan 0.000 0.497 -8 E N 1.859 122.059 120.200 -0.001 0.000 2.214 -8 E HA 0.543 4.895 4.350 0.003 0.000 0.274 -8 E C -0.580 176.020 176.600 -0.001 0.000 0.977 -8 E CA -0.721 55.678 56.400 -0.001 0.000 0.827 -8 E CB 0.807 30.506 29.700 -0.000 0.000 1.130 -8 E HN 0.594 nan 8.360 nan 0.000 0.394 -7 I N 2.841 123.411 120.570 -0.001 0.000 2.529 -7 I HA 0.233 4.405 4.170 0.003 0.000 0.284 -7 I C 0.433 176.550 176.117 -0.000 0.000 1.082 -7 I CA -0.478 60.821 61.300 -0.001 0.000 1.406 -7 I CB 1.109 39.109 38.000 -0.001 0.000 1.405 -7 I HN 0.581 nan 8.210 nan 0.000 0.548 -6 A N 4.977 127.797 122.820 0.000 0.000 2.540 -6 A HA 0.231 4.553 4.320 0.003 0.000 0.239 -6 A C 0.214 177.798 177.584 0.001 0.000 1.061 -6 A CA 0.133 52.171 52.037 0.000 0.000 0.758 -6 A CB -0.190 18.810 19.000 0.001 0.000 0.991 -6 A HN 0.706 nan 8.150 nan 0.000 0.502 -5 T N 2.585 117.140 114.554 0.001 0.000 2.744 -5 T HA 0.556 4.908 4.350 0.003 0.000 0.291 -5 T C 0.519 175.220 174.700 0.002 0.000 0.957 -5 T CA 0.230 62.331 62.100 0.002 0.000 1.002 -5 T CB 0.714 69.583 68.868 0.002 0.000 0.919 -5 T HN 0.968 nan 8.240 nan 0.000 0.468 -4 T N -0.113 114.442 114.554 0.002 0.000 2.910 -4 T HA 0.855 5.206 4.350 0.003 0.000 0.287 -4 T C -0.451 174.251 174.700 0.003 0.000 1.050 -4 T CA -0.940 61.162 62.100 0.003 0.000 1.011 -4 T CB 2.121 70.991 68.868 0.003 0.000 1.195 -4 T HN 0.440 nan 8.240 nan 0.000 0.540 -3 S N -1.532 114.170 115.700 0.003 0.000 2.552 -3 S HA 0.708 5.180 4.470 0.003 0.000 0.272 -3 S C -0.048 174.553 174.600 0.002 0.000 1.150 -3 S CA -0.241 57.961 58.200 0.003 0.000 0.849 -3 S CB 1.172 64.374 63.200 0.002 0.000 1.113 -3 S HN 1.319 nan 8.310 nan 0.000 0.458 -2 G N 1.300 110.101 108.800 0.002 0.000 2.890 -2 G HA2 0.772 4.733 3.960 0.003 0.000 0.189 -2 G HA3 0.772 4.733 3.960 0.003 0.000 0.189 -2 G C 0.267 175.165 174.900 -0.003 0.000 1.342 -2 G CA -0.040 45.059 45.100 -0.000 0.000 1.026 -2 G HN 1.084 nan 8.290 nan 0.000 0.579 2 S N 1.574 117.272 115.700 -0.003 0.000 2.416 2 S HA 0.620 5.092 4.470 0.003 0.000 0.287 2 S C -0.462 174.140 174.600 0.002 0.000 1.139 2 S CA -0.080 58.121 58.200 0.003 0.000 1.058 2 S CB 0.561 63.748 63.200 -0.021 0.000 0.967 2 S HN 0.586 nan 8.310 nan 0.000 0.495 3 V N 4.347 124.270 119.914 0.015 0.000 2.735 3 V HA 0.918 5.039 4.120 0.003 0.000 0.310 3 V C 0.699 176.808 176.094 0.025 0.000 1.061 3 V CA -0.311 61.997 62.300 0.013 0.000 0.913 3 V CB 1.929 33.757 31.823 0.009 0.000 1.005 3 V HN 0.976 nan 8.190 nan 0.000 0.428 4 G N 2.379 111.194 108.800 0.024 0.000 2.682 4 G HA2 0.650 4.612 3.960 0.003 0.000 0.290 4 G HA3 0.650 4.612 3.960 0.003 0.000 0.290 4 G C -1.675 173.246 174.900 0.034 0.000 1.425 4 G CA -0.914 44.208 45.100 0.036 0.000 0.807 4 G HN 0.600 nan 8.290 nan 0.000 0.482 5 L N 1.427 122.678 121.223 0.047 0.000 2.278 5 L HA 0.293 4.635 4.340 0.003 0.000 0.287 5 L C 1.216 178.115 176.870 0.048 0.000 1.072 5 L CA -0.508 54.365 54.840 0.054 0.000 0.819 5 L CB 1.111 43.215 42.059 0.076 0.000 1.176 5 L HN 0.406 nan 8.230 nan 0.000 0.435 6 L N 1.988 123.235 121.223 0.041 0.000 2.307 6 L HA 0.097 4.438 4.340 0.003 0.000 0.211 6 L C 0.795 177.687 176.870 0.037 0.000 1.099 6 L CA 0.457 55.317 54.840 0.034 0.000 0.816 6 L CB -0.019 42.055 42.059 0.025 0.000 0.952 6 L HN 0.844 nan 8.230 nan 0.000 0.455 7 S N -2.186 113.541 115.700 0.044 0.000 2.643 7 S HA 0.486 4.958 4.470 0.003 0.000 0.266 7 S C -1.222 173.411 174.600 0.054 0.000 1.130 7 S CA -0.811 57.415 58.200 0.043 0.000 0.817 7 S CB 2.322 65.543 63.200 0.035 0.000 1.107 7 S HN -0.188 nan 8.310 nan 0.000 0.471 8 V N -0.058 119.884 119.914 0.048 0.000 2.876 8 V HA 0.919 5.041 4.120 0.003 0.000 0.312 8 V C -0.085 176.033 176.094 0.040 0.000 1.085 8 V CA 0.408 62.738 62.300 0.049 0.000 0.945 8 V CB 1.769 33.616 31.823 0.040 0.000 1.017 8 V HN 1.716 nan 8.190 nan 0.000 0.428 9 G N 3.766 112.592 108.800 0.043 0.000 2.687 9 G HA2 0.816 4.778 3.960 0.003 0.000 0.301 9 G HA3 0.816 4.778 3.960 0.003 0.000 0.301 9 G C -1.085 173.847 174.900 0.053 0.000 1.416 9 G CA -0.096 45.032 45.100 0.046 0.000 1.005 9 G HN 1.358 nan 8.290 nan 0.000 0.509 10 A N 1.503 124.359 122.820 0.060 0.000 2.355 10 A HA 0.738 5.059 4.320 0.003 0.000 0.317 10 A C -1.735 175.925 177.584 0.126 0.000 1.094 10 A CA -0.712 51.365 52.037 0.067 0.000 0.764 10 A CB 1.537 20.550 19.000 0.022 0.000 1.230 10 A HN 1.099 nan 8.150 nan 0.000 0.448 11 Y N 2.112 122.421 120.300 0.016 0.000 2.328 11 Y HA 0.667 5.217 4.550 0.001 0.000 0.336 11 Y C -0.259 175.661 175.900 0.033 0.000 0.960 11 Y CA -0.700 57.414 58.100 0.024 0.000 1.134 11 Y CB 1.313 39.789 38.460 0.027 0.000 1.166 11 Y HN 0.685 nan 8.280 nan 0.000 0.464 12 R N 7.147 127.236 120.500 -0.684 0.000 2.393 12 R HA 0.442 4.783 4.340 0.003 0.000 0.315 12 R C -2.721 173.124 176.300 -0.759 0.000 0.952 12 R CA -1.942 53.833 56.100 -0.542 0.000 0.842 12 R CB 1.155 31.318 30.300 -0.227 0.000 1.163 12 R HN 0.496 nan 8.270 nan 0.000 0.450 13 P HA -0.124 nan 4.420 nan 0.000 0.267 13 P C 0.309 177.544 177.300 -0.109 0.000 1.201 13 P CA -0.009 62.948 63.100 -0.239 0.000 0.775 13 P CB 0.773 32.485 31.700 0.019 0.000 0.854 14 E N 2.540 122.731 120.200 -0.015 0.000 2.017 14 E HA -0.187 4.165 4.350 0.003 0.000 0.193 14 E C 0.742 177.346 176.600 0.007 0.000 0.997 14 E CA 0.527 56.928 56.400 0.002 0.000 0.804 14 E CB 0.025 29.750 29.700 0.041 0.000 0.757 14 E HN 0.265 nan 8.360 nan 0.000 0.448 15 R N 1.325 121.849 120.500 0.040 0.000 2.480 15 R HA 0.032 4.374 4.340 0.003 0.000 0.303 15 R C -1.032 175.265 176.300 -0.005 0.000 0.985 15 R CA -0.212 55.908 56.100 0.032 0.000 1.051 15 R CB 0.465 30.810 30.300 0.075 0.000 0.935 15 R HN -0.036 nan 8.270 nan 0.000 0.410 16 V N 6.062 125.954 119.914 -0.036 0.000 2.407 16 V HA 0.211 4.333 4.120 0.003 0.000 0.278 16 V C -0.134 175.891 176.094 -0.116 0.000 1.037 16 V CA -0.550 61.711 62.300 -0.066 0.000 0.900 16 V CB 1.736 33.528 31.823 -0.052 0.000 0.983 16 V HN 0.488 nan 8.190 nan 0.000 0.459 17 V N 4.732 124.529 119.914 -0.195 0.000 2.334 17 V HA 0.347 4.468 4.120 0.003 0.000 0.281 17 V C 0.566 176.564 176.094 -0.159 0.000 1.016 17 V CA -0.524 61.616 62.300 -0.266 0.000 0.832 17 V CB 1.672 33.115 31.823 -0.633 0.000 0.999 17 V HN 1.036 nan 8.190 nan 0.000 0.439 18 T N 1.235 115.731 114.554 -0.097 0.000 2.828 18 T HA 0.155 4.506 4.350 0.003 0.000 0.290 18 T C 1.169 175.844 174.700 -0.042 0.000 1.019 18 T CA -0.420 61.648 62.100 -0.053 0.000 1.031 18 T CB 0.749 69.592 68.868 -0.042 0.000 1.001 18 T HN 0.436 nan 8.240 nan 0.000 0.531 19 N N 1.148 119.837 118.700 -0.018 0.000 2.104 19 N HA -0.123 4.618 4.740 0.003 0.000 0.190 19 N C 1.454 176.960 175.510 -0.008 0.000 1.024 19 N CA 1.260 54.311 53.050 0.003 0.000 0.853 19 N CB -0.543 37.947 38.487 0.006 0.000 1.008 19 N HN 0.652 nan 8.380 nan 0.000 0.424 20 D N 0.873 121.259 120.400 -0.023 0.000 2.149 20 D HA -0.144 4.497 4.640 0.003 0.000 0.198 20 D C 1.666 177.942 176.300 -0.039 0.000 0.990 20 D CA 0.832 54.814 54.000 -0.031 0.000 0.839 20 D CB -0.044 40.736 40.800 -0.034 0.000 0.948 20 D HN 0.460 nan 8.370 nan 0.000 0.460 21 E N -0.142 120.034 120.200 -0.040 0.000 2.072 21 E HA -0.117 4.235 4.350 0.003 0.000 0.191 21 E C 2.147 178.731 176.600 -0.026 0.000 0.985 21 E CA 0.261 56.634 56.400 -0.044 0.000 0.801 21 E CB 0.171 29.836 29.700 -0.058 0.000 0.750 21 E HN 0.152 nan 8.360 nan 0.000 0.452 22 I N 0.650 121.219 120.570 -0.002 0.000 2.394 22 I HA -0.235 3.937 4.170 0.003 0.000 0.251 22 I C 2.026 178.173 176.117 0.051 0.000 1.136 22 I CA 0.858 62.193 61.300 0.058 0.000 1.425 22 I CB -0.869 37.203 38.000 0.120 0.000 1.079 22 I HN 0.253 nan 8.210 nan 0.000 0.425 23 C N 0.880 120.185 119.300 0.008 0.000 2.539 23 C HA 0.009 4.471 4.460 0.003 0.000 0.271 23 C C 2.793 177.729 174.990 -0.090 0.000 1.412 23 C CA 0.765 59.770 59.018 -0.022 0.000 1.729 23 C CB -1.805 25.914 27.740 -0.035 0.000 1.739 23 C HN 0.655 nan 8.230 nan 0.000 0.570 24 Q N -0.506 119.203 119.800 -0.151 0.000 2.541 24 Q HA -0.111 4.231 4.340 0.003 0.000 0.215 24 Q C 1.271 176.874 176.000 -0.660 0.000 0.977 24 Q CA 1.394 56.989 55.803 -0.347 0.000 0.934 24 Q CB -0.734 27.786 28.738 -0.364 0.000 0.988 24 Q HN 0.883 nan 8.270 nan 0.000 0.521 25 H N -2.165 116.808 119.070 -0.161 0.000 3.650 25 H HA 0.293 4.851 4.556 0.003 0.000 0.260 25 H C 0.192 175.431 175.328 -0.148 0.000 1.194 25 H CA 0.242 56.123 56.048 -0.278 0.000 1.135 25 H CB 0.565 29.853 29.762 -0.790 0.000 1.612 25 H HN 0.654 nan 8.280 nan 0.000 0.703 26 I N -1.440 119.128 120.570 -0.002 0.000 2.740 26 I HA 0.417 4.588 4.170 0.003 0.000 0.303 26 I C -0.483 175.618 176.117 -0.026 0.000 1.044 26 I CA -1.244 60.066 61.300 0.017 0.000 1.064 26 I CB 2.623 40.653 38.000 0.050 0.000 1.249 26 I HN -0.276 nan 8.210 nan 0.000 0.433 27 D N 3.508 123.881 120.400 -0.044 0.000 2.402 27 D HA 0.505 5.147 4.640 0.003 0.000 0.235 27 D C -0.531 175.674 176.300 -0.159 0.000 1.226 27 D CA 0.547 54.497 54.000 -0.084 0.000 0.918 27 D CB 0.533 41.288 40.800 -0.075 0.000 1.043 27 D HN 0.731 nan 8.370 nan 0.000 0.506 28 S N 1.864 117.475 115.700 -0.150 0.000 2.661 28 S HA 0.705 5.177 4.470 0.003 0.000 0.268 28 S C -1.580 172.953 174.600 -0.111 0.000 1.162 28 S CA -0.575 57.497 58.200 -0.213 0.000 0.817 28 S CB 0.721 63.772 63.200 -0.249 0.000 1.141 28 S HN 0.468 nan 8.310 nan 0.000 0.477 29 S N 0.364 116.027 115.700 -0.062 0.000 2.595 29 S HA 0.476 4.948 4.470 0.003 0.000 0.281 29 S C 0.251 174.878 174.600 0.045 0.000 1.117 29 S CA -0.255 57.949 58.200 0.006 0.000 0.873 29 S CB 1.470 64.691 63.200 0.036 0.000 1.108 29 S HN 0.758 nan 8.310 nan 0.000 0.477 30 D N 0.706 121.121 120.400 0.026 0.000 2.123 30 D HA -0.198 4.444 4.640 0.003 0.000 0.196 30 D C 1.517 177.859 176.300 0.071 0.000 0.992 30 D CA 1.781 55.798 54.000 0.027 0.000 0.833 30 D CB -0.028 40.770 40.800 -0.004 0.000 0.954 30 D HN 0.670 nan 8.370 nan 0.000 0.455 31 E N -0.901 119.349 120.200 0.082 0.000 2.051 31 E HA -0.178 4.173 4.350 0.003 0.000 0.192 31 E C 1.924 178.598 176.600 0.124 0.000 0.991 31 E CA 0.943 57.410 56.400 0.112 0.000 0.799 31 E CB -0.413 29.338 29.700 0.086 0.000 0.748 31 E HN 0.506 nan 8.360 nan 0.000 0.449 32 W N 1.373 122.640 121.300 -0.055 0.000 2.333 32 W HA -0.197 4.464 4.660 0.002 0.000 0.316 32 W C 2.118 178.542 176.519 -0.158 0.000 1.215 32 W CA 1.862 59.146 57.345 -0.102 0.000 1.278 32 W CB -0.415 28.970 29.460 -0.126 0.000 1.154 32 W HN 0.012 nan 8.180 nan 0.000 0.486 33 I N -0.658 120.006 120.570 0.157 0.000 2.151 33 I HA -0.403 3.768 4.170 0.003 0.000 0.243 33 I C 2.395 178.433 176.117 -0.132 0.000 1.080 33 I CA 2.058 63.292 61.300 -0.110 0.000 1.339 33 I CB -1.016 36.889 38.000 -0.158 0.000 1.039 33 I HN 0.133 nan 8.210 nan 0.000 0.409 34 Y N 1.844 122.055 120.300 -0.148 0.000 2.145 34 Y HA -0.348 4.203 4.550 0.002 0.000 0.286 34 Y C 2.935 178.728 175.900 -0.177 0.000 1.145 34 Y CA 2.312 60.331 58.100 -0.136 0.000 1.148 34 Y CB -0.281 38.121 38.460 -0.097 0.000 0.981 34 Y HN 0.290 nan 8.280 nan 0.000 0.507 35 T N -2.031 112.298 114.554 -0.375 0.000 2.962 35 T HA -0.072 4.279 4.350 0.003 0.000 0.270 35 T C 1.662 176.064 174.700 -0.497 0.000 1.088 35 T CA 1.124 62.939 62.100 -0.475 0.000 1.127 35 T CB -0.182 68.495 68.868 -0.318 0.000 0.883 35 T HN 0.150 nan 8.240 nan 0.000 0.493 36 R N 0.996 121.138 120.500 -0.596 0.000 2.189 36 R HA 0.203 4.544 4.340 0.003 0.000 0.203 36 R C 2.601 178.720 176.300 -0.303 0.000 1.012 36 R CA 1.457 57.187 56.100 -0.616 0.000 1.015 36 R CB -0.230 29.340 30.300 -1.217 0.000 0.938 36 R HN 0.692 nan 8.270 nan 0.000 0.472 37 T N -6.073 108.344 114.554 -0.228 0.000 2.964 37 T HA 0.276 4.628 4.350 0.003 0.000 0.250 37 T C 1.360 175.997 174.700 -0.105 0.000 0.982 37 T CA 0.457 62.515 62.100 -0.070 0.000 0.959 37 T CB 0.854 69.762 68.868 0.065 0.000 1.141 37 T HN 0.219 nan 8.240 nan 0.000 0.494 38 G N 1.688 110.365 108.800 -0.206 0.000 2.176 38 G HA2 -0.172 3.790 3.960 0.003 0.000 0.253 38 G HA3 -0.172 3.790 3.960 0.003 0.000 0.253 38 G C -0.030 174.888 174.900 0.031 0.000 0.979 38 G CA 0.065 45.033 45.100 -0.219 0.000 0.641 38 G HN 0.677 nan 8.290 nan 0.000 0.530 39 I N 0.279 120.894 120.570 0.075 0.000 2.428 39 I HA 0.349 4.521 4.170 0.003 0.000 0.289 39 I C 1.326 177.520 176.117 0.128 0.000 1.019 39 I CA -0.313 61.037 61.300 0.082 0.000 1.351 39 I CB 1.476 39.524 38.000 0.080 0.000 1.412 39 I HN 0.008 nan 8.210 nan 0.000 0.513 40 K N 2.559 122.942 120.400 -0.027 0.000 2.286 40 K HA 0.167 4.489 4.320 0.003 0.000 0.203 40 K C 0.302 176.891 176.600 -0.018 0.000 1.078 40 K CA 0.641 56.869 56.287 -0.097 0.000 0.957 40 K CB 0.655 32.988 32.500 -0.279 0.000 1.018 40 K HN 0.841 nan 8.250 nan 0.000 0.484 41 T N -0.526 114.040 114.554 0.019 0.000 2.787 41 T HA 0.515 4.867 4.350 0.003 0.000 0.297 41 T C -1.291 173.438 174.700 0.048 0.000 1.221 41 T CA -1.164 60.968 62.100 0.054 0.000 1.006 41 T CB 2.313 71.247 68.868 0.110 0.000 1.328 41 T HN 0.145 nan 8.240 nan 0.000 0.509 42 R N -0.365 120.138 120.500 0.004 0.000 2.764 42 R HA 0.610 4.952 4.340 0.003 0.000 0.270 42 R C -1.542 174.751 176.300 -0.012 0.000 1.014 42 R CA -1.081 55.038 56.100 0.031 0.000 0.904 42 R CB 1.244 31.597 30.300 0.089 0.000 1.236 42 R HN 0.554 nan 8.270 nan 0.000 0.466 43 R N 1.313 121.864 120.500 0.085 0.000 2.368 43 R HA 0.476 4.818 4.340 0.003 0.000 0.302 43 R C -0.777 175.747 176.300 0.375 0.000 1.002 43 R CA -0.624 55.542 56.100 0.111 0.000 0.929 43 R CB 0.277 30.610 30.300 0.055 0.000 1.073 43 R HN 0.398 nan 8.270 nan 0.000 0.464 44 F N 0.514 120.497 119.950 0.054 0.000 2.458 44 F HA 0.503 5.033 4.527 0.005 0.000 0.336 44 F C 0.764 176.609 175.800 0.075 0.000 1.114 44 F CA -1.931 56.115 58.000 0.076 0.000 0.987 44 F CB 1.484 40.532 39.000 0.080 0.000 1.130 44 F HN 0.556 nan 8.300 nan 0.000 0.458 45 A N 2.059 125.025 122.820 0.243 0.000 2.313 45 A HA 0.715 5.037 4.320 0.003 0.000 0.261 45 A C 0.163 177.849 177.584 0.169 0.000 1.090 45 A CA -0.005 52.148 52.037 0.194 0.000 0.807 45 A CB 0.100 19.214 19.000 0.190 0.000 1.055 45 A HN 0.921 nan 8.150 nan 0.000 0.492 46 A N -0.037 122.874 122.820 0.151 0.000 2.327 46 A HA 0.385 4.706 4.320 0.003 0.000 0.255 46 A C 0.755 178.397 177.584 0.096 0.000 1.099 46 A CA 0.109 52.217 52.037 0.119 0.000 0.801 46 A CB -0.016 19.047 19.000 0.106 0.000 1.062 46 A HN 0.805 nan 8.150 nan 0.000 0.496 47 D N 0.282 120.728 120.400 0.076 0.000 2.144 47 D HA -0.150 4.492 4.640 0.003 0.000 0.199 47 D C 1.101 177.432 176.300 0.051 0.000 0.984 47 D CA 1.751 55.784 54.000 0.055 0.000 0.834 47 D CB -0.229 40.596 40.800 0.042 0.000 0.955 47 D HN 0.754 nan 8.370 nan 0.000 0.465 48 D N 0.639 121.071 120.400 0.053 0.000 2.378 48 D HA -0.085 4.557 4.640 0.003 0.000 0.227 48 D C 0.212 176.544 176.300 0.054 0.000 1.012 48 D CA 0.303 54.331 54.000 0.045 0.000 0.905 48 D CB -0.222 40.601 40.800 0.039 0.000 0.895 48 D HN 0.234 nan 8.370 nan 0.000 0.532 49 E N -0.268 119.977 120.200 0.074 0.000 2.222 49 E HA 0.492 4.843 4.350 0.003 0.000 0.267 49 E C -0.303 176.358 176.600 0.101 0.000 0.963 49 E CA -0.756 55.695 56.400 0.086 0.000 0.837 49 E CB 1.690 31.465 29.700 0.126 0.000 1.183 49 E HN 0.217 nan 8.360 nan 0.000 0.403 50 S N -0.407 115.353 115.700 0.099 0.000 2.685 50 S HA 0.582 5.053 4.470 0.003 0.000 0.282 50 S C 0.573 175.238 174.600 0.108 0.000 1.159 50 S CA -0.297 57.976 58.200 0.122 0.000 0.833 50 S CB 1.256 64.523 63.200 0.112 0.000 1.151 50 S HN 0.511 nan 8.310 nan 0.000 0.485 51 A N 0.738 123.618 122.820 0.101 0.000 1.933 51 A HA 0.247 4.569 4.320 0.003 0.000 0.218 51 A C 2.271 179.888 177.584 0.055 0.000 1.175 51 A CA 1.967 54.044 52.037 0.067 0.000 0.628 51 A CB -1.626 17.383 19.000 0.016 0.000 0.814 51 A HN 1.433 nan 8.150 nan 0.000 0.444 52 A N 0.266 123.130 122.820 0.074 0.000 1.898 52 A HA -0.066 4.256 4.320 0.003 0.000 0.216 52 A C 2.541 180.127 177.584 0.003 0.000 1.181 52 A CA 2.286 54.339 52.037 0.027 0.000 0.620 52 A CB -0.952 18.080 19.000 0.053 0.000 0.819 52 A HN 0.964 nan 8.150 nan 0.000 0.442 53 S N -0.130 115.576 115.700 0.009 0.000 2.368 53 S HA -0.165 4.307 4.470 0.003 0.000 0.224 53 S C 2.054 176.590 174.600 -0.107 0.000 1.029 53 S CA 1.709 59.886 58.200 -0.038 0.000 0.988 53 S CB -0.654 62.532 63.200 -0.024 0.000 0.838 53 S HN 0.489 nan 8.310 nan 0.000 0.462 54 M N 1.634 121.193 119.600 -0.067 0.000 2.175 54 M HA 0.039 4.521 4.480 0.003 0.000 0.264 54 M C 2.747 179.024 176.300 -0.038 0.000 1.063 54 M CA 1.375 56.615 55.300 -0.100 0.000 1.119 54 M CB -0.813 31.897 32.600 0.184 0.000 1.377 54 M HN 0.563 nan 8.290 nan 0.000 0.415 55 A N 0.189 123.009 122.820 -0.001 0.000 1.908 55 A HA -0.155 4.166 4.320 0.003 0.000 0.218 55 A C 2.221 179.791 177.584 -0.023 0.000 1.181 55 A CA 2.286 54.326 52.037 0.004 0.000 0.627 55 A CB -1.147 17.851 19.000 -0.004 0.000 0.818 55 A HN 0.432 nan 8.150 nan 0.000 0.445 56 T N -0.442 114.080 114.554 -0.052 0.000 2.708 56 T HA -0.131 4.220 4.350 0.003 0.000 0.266 56 T C 1.954 176.610 174.700 -0.074 0.000 1.037 56 T CA 1.487 63.551 62.100 -0.059 0.000 1.146 56 T CB -0.246 68.584 68.868 -0.063 0.000 0.865 56 T HN 0.425 nan 8.240 nan 0.000 0.435 57 E N 1.055 121.170 120.200 -0.141 0.000 2.058 57 E HA -0.095 4.257 4.350 0.003 0.000 0.194 57 E C 2.485 179.059 176.600 -0.043 0.000 0.997 57 E CA 1.339 57.641 56.400 -0.162 0.000 0.801 57 E CB -0.548 28.882 29.700 -0.450 0.000 0.746 57 E HN 0.469 nan 8.360 nan 0.000 0.450 58 A N 0.422 123.244 122.820 0.003 0.000 1.908 58 A HA -0.224 4.098 4.320 0.003 0.000 0.218 58 A C 2.721 180.328 177.584 0.039 0.000 1.181 58 A CA 1.703 53.780 52.037 0.068 0.000 0.627 58 A CB -1.010 18.044 19.000 0.090 0.000 0.818 58 A HN 0.413 nan 8.150 nan 0.000 0.445 59 C N -0.972 118.338 119.300 0.016 0.000 2.432 59 C HA -0.085 4.377 4.460 0.003 0.000 0.277 59 C C 2.845 177.839 174.990 0.007 0.000 1.249 59 C CA 0.957 59.981 59.018 0.010 0.000 1.725 59 C CB -1.280 26.456 27.740 -0.006 0.000 2.028 59 C HN 0.552 nan 8.230 nan 0.000 0.477 60 R N 0.646 121.144 120.500 -0.003 0.000 2.103 60 R HA -0.135 4.207 4.340 0.003 0.000 0.242 60 R C 2.320 178.627 176.300 0.011 0.000 1.142 60 R CA 1.451 57.549 56.100 -0.002 0.000 0.960 60 R CB -0.461 29.831 30.300 -0.013 0.000 0.858 60 R HN 0.622 nan 8.270 nan 0.000 0.439 61 R N -0.147 120.367 120.500 0.023 0.000 2.090 61 R HA -0.005 4.337 4.340 0.003 0.000 0.228 61 R C 2.311 178.630 176.300 0.032 0.000 1.110 61 R CA 1.171 57.291 56.100 0.035 0.000 0.973 61 R CB -0.236 30.098 30.300 0.056 0.000 0.869 61 R HN 0.186 nan 8.270 nan 0.000 0.440 62 A N 1.048 123.888 122.820 0.033 0.000 1.930 62 A HA -0.094 4.227 4.320 0.003 0.000 0.217 62 A C 2.113 179.712 177.584 0.025 0.000 1.175 62 A CA 1.012 53.069 52.037 0.033 0.000 0.627 62 A CB -0.439 18.585 19.000 0.040 0.000 0.815 62 A HN 0.157 nan 8.150 nan 0.000 0.443 63 L N -0.696 120.538 121.223 0.018 0.000 2.017 63 L HA -0.170 4.172 4.340 0.003 0.000 0.208 63 L C 2.936 179.814 176.870 0.013 0.000 1.073 63 L CA 1.545 56.392 54.840 0.012 0.000 0.745 63 L CB -0.555 41.508 42.059 0.006 0.000 0.894 63 L HN 0.512 nan 8.230 nan 0.000 0.432 64 S N 0.494 116.203 115.700 0.015 0.000 2.359 64 S HA -0.201 4.271 4.470 0.003 0.000 0.224 64 S C 1.763 176.373 174.600 0.017 0.000 1.035 64 S CA 1.916 60.125 58.200 0.015 0.000 1.018 64 S CB -0.277 62.933 63.200 0.017 0.000 0.876 64 S HN 0.438 nan 8.310 nan 0.000 0.448 65 N N 1.356 120.069 118.700 0.021 0.000 2.453 65 N HA 0.119 4.860 4.740 0.003 0.000 0.183 65 N C 1.257 176.780 175.510 0.021 0.000 1.041 65 N CA 1.004 54.068 53.050 0.022 0.000 0.900 65 N CB -0.431 38.071 38.487 0.026 0.000 0.961 65 N HN 0.529 nan 8.380 nan 0.000 0.443 66 A N -0.554 122.277 122.820 0.019 0.000 2.267 66 A HA 0.464 4.786 4.320 0.003 0.000 0.213 66 A C 1.357 178.949 177.584 0.014 0.000 1.192 66 A CA 0.434 52.482 52.037 0.018 0.000 0.851 66 A CB -0.246 18.765 19.000 0.018 0.000 0.881 66 A HN 0.191 nan 8.150 nan 0.000 0.494 67 G N -0.358 108.450 108.800 0.012 0.000 2.273 67 G HA2 -0.212 3.750 3.960 0.003 0.000 0.280 67 G HA3 -0.212 3.750 3.960 0.003 0.000 0.280 67 G C -0.096 174.808 174.900 0.007 0.000 1.047 67 G CA 0.785 45.890 45.100 0.010 0.000 0.869 67 G HN 0.500 nan 8.290 nan 0.000 0.502 68 L N -0.414 120.813 121.223 0.007 0.000 2.301 68 L HA 0.854 5.195 4.340 0.003 0.000 0.264 68 L C 0.715 177.587 176.870 0.003 0.000 1.016 68 L CA -0.567 54.276 54.840 0.004 0.000 0.821 68 L CB 2.186 44.247 42.059 0.004 0.000 1.346 68 L HN 0.388 nan 8.230 nan 0.000 0.429 69 S N -0.417 115.284 115.700 0.000 0.000 2.726 69 S HA 0.625 5.097 4.470 0.003 0.000 0.308 69 S C 0.804 175.401 174.600 -0.004 0.000 1.115 69 S CA -0.076 58.123 58.200 -0.002 0.000 0.965 69 S CB 1.675 64.874 63.200 -0.002 0.000 1.145 69 S HN 0.727 nan 8.310 nan 0.000 0.532 70 A N 1.224 124.040 122.820 -0.006 0.000 1.940 70 A HA -0.039 4.283 4.320 0.003 0.000 0.221 70 A C 2.360 179.938 177.584 -0.010 0.000 1.190 70 A CA 2.493 54.524 52.037 -0.010 0.000 0.647 70 A CB -1.845 17.148 19.000 -0.011 0.000 0.821 70 A HN 1.599 nan 8.150 nan 0.000 0.457 71 A N -0.549 122.267 122.820 -0.007 0.000 2.084 71 A HA -0.206 4.115 4.320 0.003 0.000 0.221 71 A C 1.630 179.210 177.584 -0.007 0.000 1.161 71 A CA 1.830 53.862 52.037 -0.007 0.000 0.653 71 A CB -0.480 18.517 19.000 -0.005 0.000 0.802 71 A HN 0.558 nan 8.150 nan 0.000 0.457 72 D N -0.566 119.830 120.400 -0.007 0.000 2.323 72 D HA 0.064 4.705 4.640 0.003 0.000 0.209 72 D C 0.328 176.623 176.300 -0.009 0.000 0.973 72 D CA 0.308 54.304 54.000 -0.006 0.000 0.874 72 D CB 0.080 40.877 40.800 -0.004 0.000 0.930 72 D HN 0.259 nan 8.370 nan 0.000 0.521 73 I N 1.699 122.262 120.570 -0.011 0.000 2.396 73 I HA 0.046 4.218 4.170 0.003 0.000 0.292 73 I C 1.086 177.192 176.117 -0.018 0.000 0.999 73 I CA -0.081 61.209 61.300 -0.016 0.000 1.310 73 I CB 1.338 39.326 38.000 -0.020 0.000 1.404 73 I HN -0.203 nan 8.210 nan 0.000 0.496 74 D N 3.828 124.215 120.400 -0.021 0.000 2.392 74 D HA 0.228 4.869 4.640 0.003 0.000 0.206 74 D C 0.852 177.136 176.300 -0.027 0.000 1.046 74 D CA 0.470 54.458 54.000 -0.019 0.000 0.865 74 D CB 1.651 42.443 40.800 -0.013 0.000 0.969 74 D HN 0.724 nan 8.370 nan 0.000 0.509 75 G N 0.174 108.947 108.800 -0.043 0.000 2.667 75 G HA2 0.413 4.374 3.960 0.003 0.000 0.294 75 G HA3 0.413 4.374 3.960 0.003 0.000 0.294 75 G C -2.037 172.802 174.900 -0.103 0.000 1.467 75 G CA -0.462 44.595 45.100 -0.071 0.000 0.852 75 G HN -0.012 nan 8.290 nan 0.000 0.521 76 V N 1.764 121.589 119.914 -0.148 0.000 2.577 76 V HA 0.734 4.855 4.120 0.003 0.000 0.303 76 V C -0.902 175.010 176.094 -0.303 0.000 1.042 76 V CA -0.893 61.305 62.300 -0.171 0.000 0.872 76 V CB 1.226 32.979 31.823 -0.116 0.000 0.998 76 V HN 0.646 nan 8.190 nan 0.000 0.423 77 I N 7.065 127.438 120.570 -0.329 0.000 2.330 77 I HA 0.427 4.599 4.170 0.003 0.000 0.289 77 I C -0.310 175.676 176.117 -0.218 0.000 1.001 77 I CA -0.735 60.292 61.300 -0.455 0.000 1.193 77 I CB 1.859 39.552 38.000 -0.512 0.000 1.345 77 I HN 0.319 nan 8.210 nan 0.000 0.461 78 V N 5.302 125.109 119.914 -0.178 0.000 2.407 78 V HA 0.281 4.402 4.120 0.003 0.000 0.278 78 V C 0.318 176.395 176.094 -0.028 0.000 1.037 78 V CA -0.200 62.050 62.300 -0.083 0.000 0.900 78 V CB 1.548 33.309 31.823 -0.103 0.000 0.983 78 V HN 0.732 nan 8.190 nan 0.000 0.459 79 T N 3.944 118.513 114.554 0.026 0.000 2.807 79 T HA 0.681 5.032 4.350 0.003 0.000 0.279 79 T C -0.523 174.211 174.700 0.057 0.000 0.993 79 T CA -0.091 62.048 62.100 0.064 0.000 0.970 79 T CB 1.231 70.168 68.868 0.114 0.000 0.950 79 T HN 0.958 nan 8.240 nan 0.000 0.441 80 T N 3.188 117.764 114.554 0.037 0.000 2.770 80 T HA 0.378 4.729 4.350 0.003 0.000 0.323 80 T C -0.746 173.952 174.700 -0.004 0.000 1.683 80 T CA -0.656 61.452 62.100 0.012 0.000 1.024 80 T CB 0.969 69.829 68.868 -0.013 0.000 1.557 80 T HN 0.578 nan 8.240 nan 0.000 0.494 81 N N 0.526 119.204 118.700 -0.036 0.000 2.143 81 N HA 0.120 4.862 4.740 0.003 0.000 0.222 81 N C 0.358 175.782 175.510 -0.144 0.000 1.264 81 N CA 0.277 53.296 53.050 -0.051 0.000 0.897 81 N CB 1.209 39.675 38.487 -0.035 0.000 1.092 81 N HN 0.736 nan 8.380 nan 0.000 0.516 82 T N -2.759 111.641 114.554 -0.257 0.000 3.339 82 T HA 0.101 4.453 4.350 0.003 0.000 0.292 82 T C -0.199 173.946 174.700 -0.926 0.000 1.012 82 T CA -0.348 61.331 62.100 -0.701 0.000 0.937 82 T CB -0.455 68.143 68.868 -0.451 0.000 1.164 82 T HN 0.052 nan 8.240 nan 0.000 0.509 83 H N 1.137 119.887 119.070 -0.533 0.000 3.015 83 H HA 0.367 4.925 4.556 0.004 0.000 0.268 83 H C -0.395 174.724 175.328 -0.349 0.000 1.113 83 H CA -1.517 54.315 56.048 -0.359 0.000 1.479 83 H CB -0.278 29.391 29.762 -0.154 0.000 1.493 83 H HN 0.341 nan 8.280 nan 0.000 0.486 84 F N 6.166 125.935 119.950 -0.301 0.000 2.913 84 F HA 0.208 4.746 4.527 0.018 0.000 0.293 84 F C -0.315 175.230 175.800 -0.426 0.000 1.223 84 F CA -0.188 57.639 58.000 -0.288 0.000 1.393 84 F CB -0.102 38.764 39.000 -0.224 0.000 1.102 84 F HN 0.271 nan 8.300 nan 0.000 0.524 85 L N 0.138 121.121 121.223 -0.399 0.000 2.436 85 L HA 0.293 4.635 4.340 0.003 0.000 0.268 85 L C 0.822 177.632 176.870 -0.100 0.000 0.974 85 L CA -0.836 53.833 54.840 -0.285 0.000 0.826 85 L CB 2.036 43.894 42.059 -0.336 0.000 1.291 85 L HN -0.092 nan 8.230 nan 0.000 0.406 86 Q N 0.320 120.086 119.800 -0.057 0.000 2.135 86 Q HA -0.013 4.328 4.340 0.003 0.000 0.204 86 Q C 0.586 176.617 176.000 0.051 0.000 0.981 86 Q CA 1.134 56.946 55.803 0.015 0.000 0.856 86 Q CB 0.161 28.902 28.738 0.005 0.000 0.902 86 Q HN 0.706 nan 8.270 nan 0.000 0.425 87 T N -0.079 114.499 114.554 0.040 0.000 2.830 87 T HA 0.390 4.742 4.350 0.003 0.000 0.322 87 T C -2.752 171.985 174.700 0.062 0.000 1.501 87 T CA -1.273 60.869 62.100 0.070 0.000 1.036 87 T CB 1.843 70.735 68.868 0.041 0.000 1.379 87 T HN -0.107 nan 8.240 nan 0.000 0.493 88 P HA 0.482 nan 4.420 nan 0.000 0.276 88 P C -2.831 174.556 177.300 0.145 0.000 1.252 88 P CA -1.426 61.729 63.100 0.092 0.000 0.802 88 P CB -0.533 31.204 31.700 0.062 0.000 1.035 89 P HA 0.075 nan 4.420 nan 0.000 0.272 89 P C 0.467 177.641 177.300 -0.210 0.000 1.230 89 P CA -0.030 63.036 63.100 -0.057 0.000 0.788 89 P CB 0.213 31.901 31.700 -0.021 0.000 0.949 90 A N 1.891 124.400 122.820 -0.517 0.000 1.930 90 A HA 0.011 4.333 4.320 0.003 0.000 0.215 90 A C 2.110 179.571 177.584 -0.204 0.000 1.176 90 A CA 1.685 53.435 52.037 -0.479 0.000 0.632 90 A CB -1.600 17.024 19.000 -0.628 0.000 0.819 90 A HN 0.535 nan 8.150 nan 0.000 0.445 91 A N 0.759 123.480 122.820 -0.165 0.000 1.873 91 A HA -0.117 4.204 4.320 0.003 0.000 0.218 91 A C 0.264 177.800 177.584 -0.081 0.000 1.193 91 A CA 2.123 54.089 52.037 -0.118 0.000 0.629 91 A CB -1.846 17.077 19.000 -0.128 0.000 0.826 91 A HN 0.443 nan 8.150 nan 0.000 0.447 92 P HA -0.152 nan 4.420 nan 0.000 0.216 92 P C 1.668 178.949 177.300 -0.032 0.000 1.150 92 P CA 1.453 64.532 63.100 -0.035 0.000 0.837 92 P CB -0.198 31.492 31.700 -0.017 0.000 0.786 93 M N -1.283 118.296 119.600 -0.035 0.000 2.067 93 M HA -0.151 4.331 4.480 0.003 0.000 0.260 93 M C 2.030 178.313 176.300 -0.029 0.000 1.069 93 M CA 1.695 56.981 55.300 -0.022 0.000 1.117 93 M CB -1.104 31.490 32.600 -0.010 0.000 1.334 93 M HN -0.222 nan 8.290 nan 0.000 0.407 94 V N 0.490 120.376 119.914 -0.045 0.000 2.282 94 V HA -0.323 3.799 4.120 0.003 0.000 0.249 94 V C 2.615 178.685 176.094 -0.039 0.000 1.057 94 V CA 2.144 64.417 62.300 -0.045 0.000 1.032 94 V CB -1.302 30.486 31.823 -0.058 0.000 0.645 94 V HN 0.564 nan 8.190 nan 0.000 0.447 95 A N -0.108 122.687 122.820 -0.042 0.000 1.883 95 A HA -0.165 4.156 4.320 0.003 0.000 0.217 95 A C 2.434 180.002 177.584 -0.026 0.000 1.186 95 A CA 2.339 54.355 52.037 -0.035 0.000 0.624 95 A CB -0.891 18.087 19.000 -0.038 0.000 0.822 95 A HN 0.607 nan 8.150 nan 0.000 0.444 96 A N -0.799 122.008 122.820 -0.022 0.000 1.902 96 A HA -0.061 4.260 4.320 0.003 0.000 0.217 96 A C 2.401 179.975 177.584 -0.016 0.000 1.181 96 A CA 2.017 54.044 52.037 -0.016 0.000 0.623 96 A CB -0.836 18.157 19.000 -0.012 0.000 0.818 96 A HN 0.448 nan 8.150 nan 0.000 0.443 97 S N -0.368 115.321 115.700 -0.019 0.000 2.447 97 S HA 0.002 4.474 4.470 0.003 0.000 0.233 97 S C 1.541 176.128 174.600 -0.022 0.000 1.006 97 S CA 1.030 59.218 58.200 -0.020 0.000 0.957 97 S CB -0.312 62.873 63.200 -0.025 0.000 0.773 97 S HN 0.516 nan 8.310 nan 0.000 0.507 98 L N 0.253 121.462 121.223 -0.022 0.000 2.492 98 L HA 0.187 4.529 4.340 0.003 0.000 0.223 98 L C 1.661 178.522 176.870 -0.016 0.000 1.132 98 L CA 0.479 55.307 54.840 -0.020 0.000 0.850 98 L CB -0.357 41.688 42.059 -0.022 0.000 0.966 98 L HN 0.487 nan 8.230 nan 0.000 0.454 99 G N 0.221 109.012 108.800 -0.015 0.000 2.131 99 G HA2 -0.208 3.754 3.960 0.003 0.000 0.223 99 G HA3 -0.208 3.754 3.960 0.003 0.000 0.223 99 G C 0.283 175.176 174.900 -0.012 0.000 0.990 99 G CA 0.009 45.102 45.100 -0.012 0.000 0.671 99 G HN 0.438 nan 8.290 nan 0.000 0.521 100 A N 0.354 123.166 122.820 -0.014 0.000 3.248 100 A HA 0.670 4.992 4.320 0.003 0.000 0.315 100 A C 1.255 178.830 177.584 -0.016 0.000 0.974 100 A CA 0.763 52.792 52.037 -0.015 0.000 0.939 100 A CB -0.036 18.954 19.000 -0.017 0.000 1.061 100 A HN 0.877 nan 8.150 nan 0.000 0.481 101 K N -0.567 119.826 120.400 -0.013 0.000 2.280 101 K HA -0.063 4.259 4.320 0.003 0.000 0.202 101 K C 1.307 177.901 176.600 -0.011 0.000 1.047 101 K CA 1.901 58.181 56.287 -0.012 0.000 0.942 101 K CB -0.090 32.405 32.500 -0.009 0.000 0.739 101 K HN 0.378 nan 8.250 nan 0.000 0.457 102 G N 2.189 110.984 108.800 -0.009 0.000 2.683 102 G HA2 0.076 4.037 3.960 0.003 0.000 0.213 102 G HA3 0.076 4.037 3.960 0.003 0.000 0.213 102 G C 0.790 175.686 174.900 -0.008 0.000 1.142 102 G CA 0.049 45.145 45.100 -0.007 0.000 0.793 102 G HN 0.473 nan 8.290 nan 0.000 0.534 103 I N 0.288 120.850 120.570 -0.013 0.000 2.836 103 I HA 0.441 4.613 4.170 0.003 0.000 0.285 103 I C 0.712 176.819 176.117 -0.017 0.000 1.174 103 I CA -1.228 60.063 61.300 -0.016 0.000 1.405 103 I CB 0.637 38.622 38.000 -0.024 0.000 1.385 103 I HN 0.028 nan 8.210 nan 0.000 0.594 104 L N 4.042 125.258 121.223 -0.012 0.000 2.479 104 L HA 0.863 5.204 4.340 0.003 0.000 0.270 104 L C 0.353 177.201 176.870 -0.038 0.000 1.236 104 L CA 0.501 55.342 54.840 0.001 0.000 0.823 104 L CB -0.310 41.764 42.059 0.025 0.000 1.098 104 L HN 1.073 nan 8.230 nan 0.000 0.500 105 G N 0.357 109.147 108.800 -0.017 0.000 2.340 105 G HA2 0.494 4.456 3.960 0.003 0.000 0.300 105 G HA3 0.494 4.456 3.960 0.003 0.000 0.300 105 G C -1.494 173.399 174.900 -0.011 0.000 1.488 105 G CA -0.389 44.622 45.100 -0.147 0.000 0.878 105 G HN 1.307 nan 8.290 nan 0.000 0.618 106 F N -1.395 118.533 119.950 -0.037 0.000 2.741 106 F HA 0.779 5.274 4.527 -0.053 0.000 0.313 106 F C -1.458 174.310 175.800 -0.053 0.000 1.153 106 F CA -1.422 56.552 58.000 -0.044 0.000 0.931 106 F CB 1.147 40.126 39.000 -0.036 0.000 1.335 106 F HN 0.352 nan 8.300 nan 0.000 0.460 107 D N 1.860 122.395 120.400 0.225 0.000 2.175 107 D HA 0.542 5.183 4.640 0.003 0.000 0.248 107 D C -1.152 175.283 176.300 0.225 0.000 1.047 107 D CA -0.039 54.032 54.000 0.118 0.000 0.883 107 D CB 2.238 43.044 40.800 0.010 0.000 1.180 107 D HN 0.779 nan 8.370 nan 0.000 0.438 108 L N 0.963 122.284 121.223 0.163 0.000 2.376 108 L HA 0.479 4.821 4.340 0.003 0.000 0.275 108 L C -1.081 175.832 176.870 0.071 0.000 0.987 108 L CA -0.279 54.648 54.840 0.145 0.000 0.828 108 L CB 1.307 43.494 42.059 0.213 0.000 1.249 108 L HN 0.203 nan 8.230 nan 0.000 0.409 109 S N 3.599 119.316 115.700 0.029 0.000 2.473 109 S HA 0.854 5.325 4.470 0.003 0.000 0.307 109 S C -0.093 174.505 174.600 -0.003 0.000 1.094 109 S CA -0.159 58.053 58.200 0.021 0.000 1.070 109 S CB 1.830 65.039 63.200 0.015 0.000 1.019 109 S HN 0.760 nan 8.310 nan 0.000 0.480 110 A N 2.076 124.918 122.820 0.037 0.000 3.224 110 A HA 0.624 4.946 4.320 0.003 0.000 0.198 110 A C 0.649 178.295 177.584 0.103 0.000 1.080 110 A CA -0.013 52.060 52.037 0.059 0.000 1.184 110 A CB -0.756 18.295 19.000 0.085 0.000 1.277 110 A HN 1.685 nan 8.150 nan 0.000 0.680 111 G N 0.668 109.502 108.800 0.057 0.000 2.582 111 G HA2 0.054 4.016 3.960 0.003 0.000 0.288 111 G HA3 0.054 4.016 3.960 0.003 0.000 0.288 111 G C 1.362 176.270 174.900 0.013 0.000 1.247 111 G CA 0.978 46.102 45.100 0.041 0.000 0.972 111 G HN 1.955 nan 8.290 nan 0.000 0.557 112 A N -0.499 122.271 122.820 -0.083 0.000 2.168 112 A HA 0.509 4.831 4.320 0.003 0.000 0.215 112 A C 2.657 180.158 177.584 -0.138 0.000 1.152 112 A CA 2.123 53.983 52.037 -0.295 0.000 0.716 112 A CB -0.566 17.815 19.000 -1.030 0.000 0.794 112 A HN 2.193 nan 8.150 nan 0.000 0.465 113 A N -0.568 122.273 122.820 0.036 0.000 2.206 113 A HA 0.321 4.643 4.320 0.003 0.000 0.211 113 A C 2.104 179.819 177.584 0.218 0.000 1.158 113 A CA 1.081 53.198 52.037 0.134 0.000 0.761 113 A CB -0.877 18.257 19.000 0.223 0.000 0.801 113 A HN 0.590 nan 8.150 nan 0.000 0.473 114 G N -0.506 108.422 108.800 0.213 0.000 2.442 114 G HA2 -0.277 3.685 3.960 0.003 0.000 0.219 114 G HA3 -0.277 3.685 3.960 0.003 0.000 0.219 114 G C 1.354 176.387 174.900 0.221 0.000 1.141 114 G CA 1.226 46.466 45.100 0.233 0.000 0.763 114 G HN 0.501 nan 8.290 nan 0.000 0.554 115 F N 2.348 122.339 119.950 0.069 0.000 2.102 115 F HA 0.025 4.553 4.527 0.002 0.000 0.298 115 F C 2.600 178.432 175.800 0.053 0.000 1.105 115 F CA 1.629 59.660 58.000 0.052 0.000 1.239 115 F CB -0.515 38.504 39.000 0.031 0.000 0.991 115 F HN 0.117 nan 8.300 nan 0.000 0.474 116 G N -1.310 107.519 108.800 0.050 0.000 2.418 116 G HA2 -0.307 3.655 3.960 0.003 0.000 0.217 116 G HA3 -0.307 3.655 3.960 0.003 0.000 0.217 116 G C 1.437 176.259 174.900 -0.129 0.000 1.158 116 G CA 1.011 46.061 45.100 -0.083 0.000 0.771 116 G HN 0.417 nan 8.290 nan 0.000 0.545 117 Y N 1.153 121.439 120.300 -0.023 0.000 2.220 117 Y HA 0.134 4.709 4.550 0.041 0.000 0.291 117 Y C 3.088 178.964 175.900 -0.040 0.000 1.129 117 Y CA 0.616 58.705 58.100 -0.018 0.000 1.161 117 Y CB -0.430 38.035 38.460 0.008 0.000 0.997 117 Y HN 0.261 nan 8.280 nan 0.000 0.522 118 A N -0.533 122.338 122.820 0.084 0.000 1.898 118 A HA -0.139 4.182 4.320 0.003 0.000 0.216 118 A C 2.164 179.666 177.584 -0.137 0.000 1.181 118 A CA 1.419 53.449 52.037 -0.011 0.000 0.620 118 A CB -1.024 17.948 19.000 -0.047 0.000 0.819 118 A HN 0.377 nan 8.150 nan 0.000 0.442 119 L N 0.321 121.351 121.223 -0.323 0.000 1.994 119 L HA -0.047 4.294 4.340 0.003 0.000 0.208 119 L C 2.439 179.225 176.870 -0.140 0.000 1.071 119 L CA 2.433 57.073 54.840 -0.333 0.000 0.745 119 L CB -1.314 40.434 42.059 -0.518 0.000 0.892 119 L HN 0.313 nan 8.230 nan 0.000 0.431 120 G N -1.178 107.570 108.800 -0.087 0.000 2.442 120 G HA2 -0.283 3.679 3.960 0.003 0.000 0.219 120 G HA3 -0.283 3.679 3.960 0.003 0.000 0.219 120 G C 1.588 176.499 174.900 0.019 0.000 1.141 120 G CA 1.012 46.101 45.100 -0.018 0.000 0.763 120 G HN 0.670 nan 8.290 nan 0.000 0.554 121 A N 1.145 123.993 122.820 0.047 0.000 1.873 121 A HA 0.307 4.628 4.320 0.003 0.000 0.215 121 A C 2.847 180.467 177.584 0.059 0.000 1.186 121 A CA 2.226 54.315 52.037 0.088 0.000 0.616 121 A CB -0.856 18.245 19.000 0.170 0.000 0.823 121 A HN 0.806 nan 8.150 nan 0.000 0.442 122 A N -0.012 122.812 122.820 0.007 0.000 1.883 122 A HA 0.111 4.433 4.320 0.003 0.000 0.217 122 A C 2.529 180.109 177.584 -0.006 0.000 1.186 122 A CA 2.306 54.333 52.037 -0.017 0.000 0.624 122 A CB -1.116 17.848 19.000 -0.061 0.000 0.822 122 A HN 1.093 nan 8.150 nan 0.000 0.444 123 A N -0.046 122.767 122.820 -0.012 0.000 1.883 123 A HA -0.220 4.102 4.320 0.003 0.000 0.217 123 A C 1.824 179.414 177.584 0.010 0.000 1.186 123 A CA 1.992 54.027 52.037 -0.003 0.000 0.624 123 A CB -0.658 18.338 19.000 -0.006 0.000 0.822 123 A HN 0.481 nan 8.150 nan 0.000 0.444 124 D N -0.787 119.625 120.400 0.020 0.000 2.097 124 D HA -0.173 4.469 4.640 0.003 0.000 0.195 124 D C 1.951 178.267 176.300 0.026 0.000 0.989 124 D CA 1.638 55.653 54.000 0.025 0.000 0.827 124 D CB -0.399 40.421 40.800 0.034 0.000 0.966 124 D HN 0.525 nan 8.370 nan 0.000 0.456 125 M N 0.236 119.857 119.600 0.035 0.000 2.080 125 M HA -0.167 4.315 4.480 0.003 0.000 0.260 125 M C 2.090 178.403 176.300 0.021 0.000 1.068 125 M CA 1.392 56.714 55.300 0.036 0.000 1.109 125 M CB -0.035 32.597 32.600 0.055 0.000 1.342 125 M HN -0.058 nan 8.290 nan 0.000 0.405 126 I N -0.330 120.248 120.570 0.013 0.000 2.179 126 I HA -0.317 3.855 4.170 0.003 0.000 0.242 126 I C 2.495 178.616 176.117 0.006 0.000 1.088 126 I CA 1.381 62.684 61.300 0.006 0.000 1.357 126 I CB -0.519 37.481 38.000 -0.000 0.000 1.051 126 I HN 0.311 nan 8.210 nan 0.000 0.409 127 R N 0.585 121.090 120.500 0.008 0.000 2.120 127 R HA -0.110 4.232 4.340 0.003 0.000 0.234 127 R C 2.286 178.591 176.300 0.008 0.000 1.123 127 R CA 1.378 57.483 56.100 0.008 0.000 0.975 127 R CB -0.576 29.730 30.300 0.010 0.000 0.866 127 R HN 0.454 nan 8.270 nan 0.000 0.446 128 G N -0.822 107.985 108.800 0.012 0.000 2.598 128 G HA2 0.020 3.982 3.960 0.003 0.000 0.215 128 G HA3 0.020 3.982 3.960 0.003 0.000 0.215 128 G C 0.882 175.787 174.900 0.009 0.000 1.131 128 G CA 0.594 45.700 45.100 0.011 0.000 0.785 128 G HN 0.494 nan 8.290 nan 0.000 0.539 129 G N -1.254 107.551 108.800 0.008 0.000 2.132 129 G HA2 -0.101 3.861 3.960 0.003 0.000 0.234 129 G HA3 -0.101 3.861 3.960 0.003 0.000 0.234 129 G C 1.112 176.016 174.900 0.008 0.000 0.989 129 G CA 0.456 45.559 45.100 0.006 0.000 0.676 129 G HN 1.066 nan 8.290 nan 0.000 0.522 130 G N -0.709 108.099 108.800 0.013 0.000 2.813 130 G HA2 0.661 4.623 3.960 0.003 0.000 0.209 130 G HA3 0.661 4.623 3.960 0.003 0.000 0.209 130 G C 0.562 175.470 174.900 0.014 0.000 1.150 130 G CA 1.792 46.902 45.100 0.017 0.000 0.785 130 G HN 1.921 nan 8.290 nan 0.000 0.535 131 A N -2.119 120.705 122.820 0.008 0.000 2.597 131 A HA 0.732 5.053 4.320 0.003 0.000 0.292 131 A C 0.295 177.878 177.584 -0.002 0.000 1.057 131 A CA 0.356 52.394 52.037 0.001 0.000 0.674 131 A CB 0.342 19.340 19.000 -0.003 0.000 1.278 131 A HN 0.766 nan 8.150 nan 0.000 0.416 132 A N -0.076 122.741 122.820 -0.005 0.000 1.963 132 A HA 0.588 4.910 4.320 0.003 0.000 0.207 132 A C 0.803 178.382 177.584 -0.008 0.000 1.243 132 A CA 1.701 53.735 52.037 -0.006 0.000 0.728 132 A CB 0.106 19.102 19.000 -0.007 0.000 0.895 132 A HN 1.193 nan 8.150 nan 0.000 0.467 133 T N 0.151 114.698 114.554 -0.010 0.000 2.916 133 T HA 0.667 5.018 4.350 0.003 0.000 0.298 133 T C -0.766 173.923 174.700 -0.018 0.000 1.031 133 T CA -0.183 61.910 62.100 -0.011 0.000 0.993 133 T CB 1.544 70.407 68.868 -0.008 0.000 1.045 133 T HN 0.250 nan 8.240 nan 0.000 0.454 134 M N 2.396 121.983 119.600 -0.022 0.000 2.593 134 M HA 0.540 5.021 4.480 0.003 0.000 0.290 134 M C -1.504 174.776 176.300 -0.032 0.000 1.244 134 M CA -0.878 54.400 55.300 -0.037 0.000 0.857 134 M CB 2.591 35.160 32.600 -0.051 0.000 1.738 134 M HN 0.340 nan 8.290 nan 0.000 0.461 135 L N 1.774 122.970 121.223 -0.044 0.000 2.295 135 L HA 0.626 4.968 4.340 0.003 0.000 0.285 135 L C -1.092 175.750 176.870 -0.048 0.000 1.035 135 L CA -0.782 54.040 54.840 -0.030 0.000 0.806 135 L CB 1.724 43.766 42.059 -0.028 0.000 1.214 135 L HN 0.361 nan 8.230 nan 0.000 0.426 136 V N 4.747 124.655 119.914 -0.010 0.000 2.376 136 V HA 0.379 4.501 4.120 0.003 0.000 0.287 136 V C -0.485 175.675 176.094 0.110 0.000 1.015 136 V CA -0.604 61.690 62.300 -0.009 0.000 0.834 136 V CB 2.102 33.876 31.823 -0.082 0.000 1.001 136 V HN 0.436 nan 8.190 nan 0.000 0.428 137 V N 4.964 124.931 119.914 0.089 0.000 2.487 137 V HA 0.871 4.993 4.120 0.003 0.000 0.298 137 V C 0.457 176.642 176.094 0.151 0.000 1.028 137 V CA -0.020 62.354 62.300 0.125 0.000 0.860 137 V CB 1.758 33.613 31.823 0.054 0.000 0.991 137 V HN 0.901 nan 8.190 nan 0.000 0.427 138 G N 3.560 112.475 108.800 0.191 0.000 2.325 138 G HA2 0.563 4.525 3.960 0.003 0.000 0.298 138 G HA3 0.563 4.525 3.960 0.003 0.000 0.298 138 G C -0.389 174.558 174.900 0.077 0.000 1.134 138 G CA -0.123 45.065 45.100 0.147 0.000 0.876 138 G HN 0.917 nan 8.290 nan 0.000 0.452 139 T N 0.702 115.296 114.554 0.066 0.000 2.916 139 T HA 0.608 4.960 4.350 0.003 0.000 0.305 139 T C -1.560 173.170 174.700 0.050 0.000 1.119 139 T CA -0.545 61.592 62.100 0.062 0.000 1.008 139 T CB 2.129 71.028 68.868 0.051 0.000 1.129 139 T HN 0.454 nan 8.240 nan 0.000 0.480 140 E N 1.918 122.158 120.200 0.066 0.000 2.311 140 E HA 0.384 4.736 4.350 0.003 0.000 0.281 140 E C -1.479 175.169 176.600 0.080 0.000 0.905 140 E CA -0.496 55.937 56.400 0.054 0.000 0.778 140 E CB 1.599 31.345 29.700 0.076 0.000 1.240 140 E HN 0.531 nan 8.360 nan 0.000 0.410 141 K N 5.022 125.461 120.400 0.065 0.000 2.533 141 K HA 0.319 4.641 4.320 0.003 0.000 0.207 141 K C 0.019 176.708 176.600 0.149 0.000 1.052 141 K CA -0.021 56.339 56.287 0.123 0.000 1.030 141 K CB 0.052 32.667 32.500 0.192 0.000 1.522 141 K HN 0.561 nan 8.250 nan 0.000 0.543 142 L N 1.062 122.334 121.223 0.082 0.000 2.341 142 L HA -0.095 4.247 4.340 0.003 0.000 0.214 142 L C 2.157 179.015 176.870 -0.020 0.000 1.115 142 L CA 0.785 55.657 54.840 0.054 0.000 0.820 142 L CB -0.144 41.950 42.059 0.059 0.000 0.944 142 L HN 0.603 nan 8.230 nan 0.000 0.452 143 S N 0.248 115.825 115.700 -0.204 0.000 2.387 143 S HA -0.100 4.371 4.470 0.003 0.000 0.230 143 S C -0.531 173.921 174.600 -0.248 0.000 1.035 143 S CA 0.921 58.796 58.200 -0.541 0.000 1.014 143 S CB -1.764 60.597 63.200 -1.398 0.000 0.836 143 S HN 0.271 nan 8.310 nan 0.000 0.466 144 P HA 0.062 nan 4.420 nan 0.000 0.233 144 P C 1.403 178.702 177.300 -0.002 0.000 1.167 144 P CA 1.284 64.343 63.100 -0.070 0.000 0.770 144 P CB -0.314 31.291 31.700 -0.158 0.000 0.837 145 T N -4.034 110.557 114.554 0.061 0.000 3.081 145 T HA 0.160 4.512 4.350 0.003 0.000 0.250 145 T C 0.668 175.517 174.700 0.248 0.000 1.100 145 T CA -0.062 62.112 62.100 0.124 0.000 1.038 145 T CB -0.691 68.236 68.868 0.100 0.000 0.962 145 T HN -0.071 nan 8.240 nan 0.000 0.516 146 I N 2.879 123.548 120.570 0.165 0.000 2.441 146 I HA 0.222 4.394 4.170 0.003 0.000 0.287 146 I C 0.042 176.116 176.117 -0.070 0.000 1.049 146 I CA -0.570 60.789 61.300 0.098 0.000 1.381 146 I CB 0.744 38.799 38.000 0.092 0.000 1.409 146 I HN 0.095 nan 8.210 nan 0.000 0.523 147 D N 7.635 127.738 120.400 -0.495 0.000 2.393 147 D HA 0.087 4.728 4.640 0.003 0.000 0.232 147 D C 0.918 176.987 176.300 -0.385 0.000 1.192 147 D CA -0.297 53.064 54.000 -1.066 0.000 0.882 147 D CB 0.893 40.973 40.800 -1.200 0.000 1.038 147 D HN 0.341 nan 8.370 nan 0.000 0.499 148 M N 3.174 122.612 119.600 -0.269 0.000 2.530 148 M HA -0.166 4.315 4.480 0.003 0.000 0.261 148 M C 0.596 176.724 176.300 -0.288 0.000 1.067 148 M CA 0.932 56.105 55.300 -0.212 0.000 1.071 148 M CB -0.675 31.770 32.600 -0.259 0.000 1.405 148 M HN 0.517 nan 8.290 nan 0.000 0.478 149 Y N -0.797 119.409 120.300 -0.157 0.000 2.482 149 Y HA 0.098 4.649 4.550 0.002 0.000 0.270 149 Y C 0.927 176.785 175.900 -0.070 0.000 1.152 149 Y CA -0.666 57.387 58.100 -0.078 0.000 1.292 149 Y CB -0.034 38.365 38.460 -0.102 0.000 1.070 149 Y HN 0.092 nan 8.280 nan 0.000 0.528 150 D N 1.497 121.894 120.400 -0.004 0.000 2.342 150 D HA -0.010 4.631 4.640 0.003 0.000 0.260 150 D C 1.181 177.491 176.300 0.017 0.000 1.278 150 D CA 0.156 54.147 54.000 -0.016 0.000 0.910 150 D CB 0.475 41.231 40.800 -0.073 0.000 1.079 150 D HN 0.204 nan 8.370 nan 0.000 0.496 151 R N 2.252 122.785 120.500 0.055 0.000 2.285 151 R HA -0.038 4.303 4.340 0.003 0.000 0.213 151 R C 1.669 178.075 176.300 0.176 0.000 1.068 151 R CA 0.941 57.106 56.100 0.108 0.000 1.004 151 R CB 0.145 30.471 30.300 0.044 0.000 0.873 151 R HN 0.476 nan 8.270 nan 0.000 0.467 152 G N -0.405 108.435 108.800 0.066 0.000 2.744 152 G HA2 -0.139 3.823 3.960 0.003 0.000 0.211 152 G HA3 -0.139 3.823 3.960 0.003 0.000 0.211 152 G C 0.712 175.506 174.900 -0.176 0.000 1.146 152 G CA 0.453 45.590 45.100 0.061 0.000 0.787 152 G HN 0.567 nan 8.290 nan 0.000 0.534 153 N N -1.567 116.903 118.700 -0.384 0.000 1.885 153 N HA -0.092 4.649 4.740 0.003 0.000 0.229 153 N C 1.654 176.842 175.510 -0.538 0.000 1.411 153 N CA 0.650 53.380 53.050 -0.533 0.000 0.790 153 N CB -0.968 37.484 38.487 -0.058 0.000 1.064 153 N HN 0.172 nan 8.380 nan 0.000 0.492 154 C N 0.518 119.606 119.300 -0.354 0.000 2.409 154 C HA 0.067 4.528 4.460 0.003 0.000 0.284 154 C C 1.837 176.841 174.990 0.023 0.000 1.354 154 C CA 0.375 59.350 59.018 -0.072 0.000 1.787 154 C CB -2.037 25.712 27.740 0.015 0.000 1.900 154 C HN 0.475 nan 8.230 nan 0.000 0.520 155 F N -0.540 119.481 119.950 0.119 0.000 2.765 155 F HA 0.484 5.014 4.527 0.005 0.000 0.302 155 F C 1.691 177.526 175.800 0.059 0.000 1.111 155 F CA -0.565 57.496 58.000 0.102 0.000 1.359 155 F CB -0.935 38.125 39.000 0.101 0.000 1.097 155 F HN 0.147 nan 8.300 nan 0.000 0.577 156 I N -0.688 119.756 120.570 -0.209 0.000 2.556 156 I HA 0.036 4.208 4.170 0.003 0.000 0.251 156 I C 0.400 176.362 176.117 -0.258 0.000 1.105 156 I CA 0.354 61.471 61.300 -0.306 0.000 1.436 156 I CB -0.085 37.489 38.000 -0.711 0.000 1.139 156 I HN -0.097 nan 8.210 nan 0.000 0.438 157 F N 0.959 120.969 119.950 0.100 0.000 2.377 157 F HA 0.598 5.128 4.527 0.005 0.000 0.328 157 F C 0.448 176.377 175.800 0.216 0.000 1.094 157 F CA -0.563 57.513 58.000 0.127 0.000 1.093 157 F CB 0.933 39.983 39.000 0.084 0.000 1.214 157 F HN -0.076 nan 8.300 nan 0.000 0.518 158 A N 1.016 124.069 122.820 0.389 0.000 2.568 158 A HA 0.686 5.008 4.320 0.003 0.000 0.291 158 A C -1.805 175.926 177.584 0.245 0.000 1.159 158 A CA -0.892 51.370 52.037 0.374 0.000 0.679 158 A CB 1.287 20.486 19.000 0.332 0.000 1.285 158 A HN 0.552 nan 8.150 nan 0.000 0.428 159 D N -0.755 119.790 120.400 0.241 0.000 2.228 159 D HA 0.739 5.380 4.640 0.003 0.000 0.247 159 D C 0.174 176.555 176.300 0.135 0.000 0.995 159 D CA 0.836 54.935 54.000 0.166 0.000 0.903 159 D CB 1.760 42.655 40.800 0.158 0.000 1.205 159 D HN 1.330 nan 8.370 nan 0.000 0.459 160 G N -1.100 107.776 108.800 0.127 0.000 2.350 160 G HA2 0.598 4.560 3.960 0.003 0.000 0.304 160 G HA3 0.598 4.560 3.960 0.003 0.000 0.304 160 G C -1.962 173.018 174.900 0.134 0.000 1.421 160 G CA -0.207 44.957 45.100 0.106 0.000 0.934 160 G HN 0.650 nan 8.290 nan 0.000 0.632 161 A N -1.033 121.883 122.820 0.160 0.000 2.572 161 A HA 1.153 5.475 4.320 0.003 0.000 0.295 161 A C -0.254 177.391 177.584 0.102 0.000 1.072 161 A CA 0.280 52.398 52.037 0.135 0.000 0.691 161 A CB 1.619 20.719 19.000 0.166 0.000 1.291 161 A HN 2.646 nan 8.150 nan 0.000 0.404 162 A N -0.001 122.851 122.820 0.054 0.000 2.517 162 A HA 0.904 5.226 4.320 0.003 0.000 0.297 162 A C -0.505 177.106 177.584 0.045 0.000 1.050 162 A CA 0.170 52.224 52.037 0.029 0.000 0.694 162 A CB 1.141 20.117 19.000 -0.039 0.000 1.277 162 A HN 2.538 nan 8.150 nan 0.000 0.400 163 A N 0.819 123.679 122.820 0.066 0.000 2.380 163 A HA 0.870 5.192 4.320 0.003 0.000 0.315 163 A C -0.278 177.376 177.584 0.116 0.000 1.101 163 A CA -0.152 51.947 52.037 0.103 0.000 0.771 163 A CB 1.376 20.417 19.000 0.069 0.000 1.287 163 A HN 2.206 nan 8.150 nan 0.000 0.436 164 V N -0.161 119.853 119.914 0.166 0.000 2.628 164 V HA 0.785 4.907 4.120 0.003 0.000 0.306 164 V C -0.240 175.902 176.094 0.080 0.000 1.045 164 V CA -0.824 61.560 62.300 0.140 0.000 0.905 164 V CB 1.150 33.104 31.823 0.218 0.000 0.997 164 V HN 0.632 nan 8.190 nan 0.000 0.436 165 V N 4.269 124.217 119.914 0.056 0.000 2.546 165 V HA 0.518 4.640 4.120 0.003 0.000 0.284 165 V C 0.062 176.172 176.094 0.028 0.000 1.050 165 V CA -0.232 62.086 62.300 0.031 0.000 0.981 165 V CB 1.525 33.362 31.823 0.024 0.000 0.990 165 V HN 0.791 nan 8.190 nan 0.000 0.474 166 V N 3.779 123.699 119.914 0.011 0.000 2.487 166 V HA 0.979 5.101 4.120 0.003 0.000 0.298 166 V C 0.428 176.523 176.094 0.000 0.000 1.028 166 V CA 0.107 62.410 62.300 0.005 0.000 0.860 166 V CB 1.281 33.097 31.823 -0.012 0.000 0.991 166 V HN 1.096 nan 8.190 nan 0.000 0.427 167 G N 2.656 111.459 108.800 0.004 0.000 2.619 167 G HA2 0.493 4.454 3.960 0.003 0.000 0.305 167 G HA3 0.493 4.454 3.960 0.003 0.000 0.305 167 G C -1.364 173.535 174.900 -0.000 0.000 1.330 167 G CA -0.625 44.474 45.100 -0.000 0.000 0.789 167 G HN 0.624 nan 8.290 nan 0.000 0.487 168 E N -0.000 120.196 120.200 -0.007 0.000 2.384 168 E HA 0.444 4.796 4.350 0.003 0.000 0.266 168 E C 0.087 176.677 176.600 -0.016 0.000 1.012 168 E CA 0.120 56.512 56.400 -0.014 0.000 0.901 168 E CB 0.492 30.178 29.700 -0.022 0.000 0.967 168 E HN 0.586 nan 8.360 nan 0.000 0.435 169 T N 1.202 115.744 114.554 -0.020 0.000 2.916 169 T HA 0.363 4.714 4.350 0.003 0.000 0.292 169 T C -2.165 172.482 174.700 -0.088 0.000 1.055 169 T CA -1.780 60.306 62.100 -0.024 0.000 1.009 169 T CB 1.541 70.421 68.868 0.020 0.000 1.118 169 T HN 0.183 nan 8.240 nan 0.000 0.497 170 P HA 0.104 nan 4.420 nan 0.000 0.215 170 P C -0.371 176.528 177.300 -0.667 0.000 1.153 170 P CA 0.999 63.847 63.100 -0.421 0.000 0.853 170 P CB -0.027 31.410 31.700 -0.438 0.000 0.788 171 F N -2.311 117.645 119.950 0.009 0.000 2.546 171 F HA 0.413 4.941 4.527 0.002 0.000 0.320 171 F C 0.574 176.380 175.800 0.010 0.000 1.076 171 F CA -1.472 56.533 58.000 0.009 0.000 0.928 171 F CB 0.814 39.819 39.000 0.009 0.000 1.189 171 F HN -0.428 nan 8.300 nan 0.000 0.465 172 Q N 1.259 121.179 119.800 0.200 0.000 2.339 172 Q HA 0.178 4.519 4.340 0.003 0.000 0.308 172 Q C 0.764 176.826 176.000 0.103 0.000 1.097 172 Q CA 0.829 56.699 55.803 0.112 0.000 1.007 172 Q CB 0.821 29.614 28.738 0.091 0.000 1.051 172 Q HN 0.839 nan 8.270 nan 0.000 0.381 173 G N 4.051 112.897 108.800 0.076 0.000 2.939 173 G HA2 0.230 4.192 3.960 0.003 0.000 0.216 173 G HA3 0.230 4.192 3.960 0.003 0.000 0.216 173 G C 0.042 174.974 174.900 0.054 0.000 1.125 173 G CA -0.165 44.977 45.100 0.069 0.000 0.766 173 G HN 0.582 nan 8.290 nan 0.000 0.541 174 I N 1.464 122.060 120.570 0.044 0.000 2.439 174 I HA 0.418 4.590 4.170 0.003 0.000 0.285 174 I C 0.825 176.961 176.117 0.031 0.000 1.021 174 I CA -1.040 60.281 61.300 0.034 0.000 1.091 174 I CB 1.932 39.943 38.000 0.019 0.000 1.242 174 I HN 0.023 nan 8.210 nan 0.000 0.439 175 G N 6.092 114.911 108.800 0.032 0.000 2.684 175 G HA2 0.382 4.344 3.960 0.003 0.000 0.255 175 G HA3 0.382 4.344 3.960 0.003 0.000 0.255 175 G C -2.637 172.277 174.900 0.023 0.000 1.219 175 G CA -0.883 44.234 45.100 0.029 0.000 0.901 175 G HN 0.303 nan 8.290 nan 0.000 0.548 176 P HA 0.186 nan 4.420 nan 0.000 0.269 176 P C 0.023 177.334 177.300 0.018 0.000 1.209 176 P CA 0.018 63.131 63.100 0.020 0.000 0.776 176 P CB 0.562 32.275 31.700 0.022 0.000 0.876 177 T N 1.976 116.539 114.554 0.014 0.000 2.814 177 T HA 0.242 4.594 4.350 0.003 0.000 0.297 177 T C 0.104 174.811 174.700 0.012 0.000 0.956 177 T CA -0.159 61.942 62.100 0.002 0.000 1.123 177 T CB 0.082 68.947 68.868 -0.005 0.000 0.902 177 T HN 0.037 nan 8.240 nan 0.000 0.528 178 V N 3.131 123.056 119.914 0.018 0.000 2.370 178 V HA 0.799 4.921 4.120 0.003 0.000 0.283 178 V C 0.150 176.274 176.094 0.049 0.000 1.023 178 V CA -0.493 61.842 62.300 0.059 0.000 0.857 178 V CB 0.969 32.846 31.823 0.090 0.000 0.985 178 V HN 1.126 nan 8.190 nan 0.000 0.443 179 A N 3.679 126.501 122.820 0.004 0.000 2.609 179 A HA 1.058 5.380 4.320 0.003 0.000 0.291 179 A C -0.164 177.187 177.584 -0.388 0.000 1.096 179 A CA -0.010 51.883 52.037 -0.239 0.000 0.684 179 A CB 2.111 20.896 19.000 -0.358 0.000 1.282 179 A HN 1.445 nan 8.150 nan 0.000 0.412 180 G N -0.990 107.230 108.800 -0.968 0.000 2.348 180 G HA2 0.793 4.755 3.960 0.003 0.000 0.296 180 G HA3 0.793 4.755 3.960 0.003 0.000 0.296 180 G C -0.686 173.842 174.900 -0.619 0.000 1.258 180 G CA 0.649 45.328 45.100 -0.701 0.000 0.868 180 G HN 2.224 nan 8.290 nan 0.000 0.488 181 S N -1.376 114.262 115.700 -0.103 0.000 2.655 181 S HA 0.680 5.152 4.470 0.003 0.000 0.266 181 S C -2.293 172.437 174.600 0.218 0.000 1.149 181 S CA -0.555 57.722 58.200 0.129 0.000 0.818 181 S CB 2.374 65.603 63.200 0.048 0.000 1.130 181 S HN 0.838 nan 8.310 nan 0.000 0.476 182 D N -0.176 120.276 120.400 0.088 0.000 2.429 182 D HA 0.411 5.053 4.640 0.003 0.000 0.255 182 D C 1.041 177.299 176.300 -0.070 0.000 1.257 182 D CA -0.102 53.903 54.000 0.008 0.000 0.890 182 D CB 0.599 41.353 40.800 -0.076 0.000 1.267 182 D HN 0.772 nan 8.370 nan 0.000 0.521 183 G N 1.490 110.275 108.800 -0.026 0.000 2.535 183 G HA2 -0.203 3.759 3.960 0.003 0.000 0.218 183 G HA3 -0.203 3.759 3.960 0.003 0.000 0.218 183 G C 1.174 176.050 174.900 -0.041 0.000 1.122 183 G CA 0.359 45.437 45.100 -0.037 0.000 0.769 183 G HN 0.348 nan 8.290 nan 0.000 0.549 184 E N 0.280 120.459 120.200 -0.036 0.000 2.274 184 E HA -0.032 4.320 4.350 0.003 0.000 0.194 184 E C 1.625 178.195 176.600 -0.051 0.000 0.996 184 E CA 0.538 56.920 56.400 -0.030 0.000 0.840 184 E CB 0.103 29.797 29.700 -0.011 0.000 0.772 184 E HN 0.568 nan 8.360 nan 0.000 0.491 185 Q N -0.358 119.385 119.800 -0.095 0.000 2.225 185 Q HA 0.339 4.680 4.340 0.003 0.000 0.259 185 Q C 1.202 177.132 176.000 -0.117 0.000 0.872 185 Q CA -0.134 55.599 55.803 -0.117 0.000 1.042 185 Q CB 0.912 29.530 28.738 -0.199 0.000 1.142 185 Q HN 0.095 nan 8.270 nan 0.000 0.463 186 A N 0.745 123.516 122.820 -0.082 0.000 2.024 186 A HA -0.193 4.128 4.320 0.003 0.000 0.220 186 A C 1.423 178.977 177.584 -0.049 0.000 1.164 186 A CA 1.441 53.439 52.037 -0.066 0.000 0.643 186 A CB 0.019 18.991 19.000 -0.047 0.000 0.806 186 A HN 0.250 nan 8.150 nan 0.000 0.451 187 D N -0.543 119.833 120.400 -0.040 0.000 2.355 187 D HA 0.211 4.852 4.640 0.003 0.000 0.218 187 D C 1.994 178.288 176.300 -0.010 0.000 1.004 187 D CA 0.855 54.841 54.000 -0.024 0.000 0.880 187 D CB -0.008 40.781 40.800 -0.018 0.000 0.911 187 D HN 0.431 nan 8.370 nan 0.000 0.528 188 A N 0.312 123.123 122.820 -0.015 0.000 1.933 188 A HA -0.037 4.285 4.320 0.003 0.000 0.218 188 A C 1.118 178.734 177.584 0.054 0.000 1.175 188 A CA 0.785 52.833 52.037 0.017 0.000 0.628 188 A CB 0.001 18.999 19.000 -0.004 0.000 0.814 188 A HN 0.204 nan 8.150 nan 0.000 0.444 189 I N -0.068 120.528 120.570 0.042 0.000 2.468 189 I HA 0.425 4.597 4.170 0.003 0.000 0.284 189 I C -0.295 175.832 176.117 0.017 0.000 1.038 189 I CA -0.550 60.793 61.300 0.072 0.000 1.083 189 I CB 1.632 39.705 38.000 0.122 0.000 1.223 189 I HN 0.472 nan 8.210 nan 0.000 0.443 190 R N 4.294 124.792 120.500 -0.003 0.000 2.716 190 R HA 0.442 4.783 4.340 0.003 0.000 0.271 190 R C -1.552 174.704 176.300 -0.073 0.000 1.028 190 R CA -1.008 55.068 56.100 -0.041 0.000 0.883 190 R CB 1.624 31.901 30.300 -0.039 0.000 1.250 190 R HN 0.508 nan 8.270 nan 0.000 0.465 191 Q N 1.328 121.061 119.800 -0.112 0.000 2.288 191 Q HA 0.049 4.390 4.340 0.003 0.000 0.258 191 Q C -0.022 175.877 176.000 -0.169 0.000 0.957 191 Q CA -0.187 55.507 55.803 -0.181 0.000 0.919 191 Q CB 1.189 29.763 28.738 -0.274 0.000 1.185 191 Q HN 0.725 nan 8.270 nan 0.000 0.408 192 D N 4.394 124.700 120.400 -0.156 0.000 2.123 192 D HA -0.095 4.547 4.640 0.003 0.000 0.200 192 D C 0.305 176.517 176.300 -0.147 0.000 0.976 192 D CA 1.104 55.034 54.000 -0.117 0.000 0.831 192 D CB 0.069 40.827 40.800 -0.070 0.000 0.974 192 D HN 0.473 nan 8.370 nan 0.000 0.469 193 I N 1.575 122.006 120.570 -0.231 0.000 2.406 193 I HA 0.191 4.363 4.170 0.003 0.000 0.290 193 I C -0.549 175.389 176.117 -0.299 0.000 0.999 193 I CA -1.269 59.904 61.300 -0.213 0.000 1.124 193 I CB 1.747 39.626 38.000 -0.202 0.000 1.289 193 I HN -0.079 nan 8.210 nan 0.000 0.441 194 D N 3.424 123.716 120.400 -0.180 0.000 2.368 194 D HA -0.012 4.629 4.640 0.003 0.000 0.240 194 D C 0.618 176.880 176.300 -0.063 0.000 1.169 194 D CA -0.215 53.681 54.000 -0.174 0.000 0.906 194 D CB 0.826 41.598 40.800 -0.048 0.000 1.187 194 D HN 0.482 nan 8.370 nan 0.000 0.435 195 W N 0.649 121.996 121.300 0.078 0.000 2.355 195 W HA -0.127 4.527 4.660 -0.009 0.000 0.309 195 W C 1.957 178.544 176.519 0.115 0.000 1.206 195 W CA -0.355 57.070 57.345 0.133 0.000 1.284 195 W CB -0.182 29.334 29.460 0.094 0.000 1.145 195 W HN 0.383 nan 8.180 nan 0.000 0.502 196 I N 0.266 121.012 120.570 0.294 0.000 2.179 196 I HA -0.265 3.907 4.170 0.003 0.000 0.242 196 I C 2.226 178.417 176.117 0.123 0.000 1.088 196 I CA 1.753 63.149 61.300 0.160 0.000 1.357 196 I CB -1.812 36.251 38.000 0.105 0.000 1.051 196 I HN -0.023 nan 8.210 nan 0.000 0.409 197 T N 1.344 115.969 114.554 0.118 0.000 2.720 197 T HA -0.224 4.128 4.350 0.003 0.000 0.268 197 T C 1.746 176.538 174.700 0.152 0.000 1.037 197 T CA 1.501 63.658 62.100 0.095 0.000 1.144 197 T CB -0.493 68.412 68.868 0.060 0.000 0.864 197 T HN 0.226 nan 8.240 nan 0.000 0.444 198 F N 2.503 122.467 119.950 0.024 0.000 2.102 198 F HA 0.008 4.535 4.527 0.000 0.000 0.298 198 F C 2.480 178.314 175.800 0.057 0.000 1.105 198 F CA 0.796 58.816 58.000 0.034 0.000 1.239 198 F CB -1.160 37.879 39.000 0.064 0.000 0.991 198 F HN 0.155 nan 8.300 nan 0.000 0.474 199 A N 0.018 122.788 122.820 -0.083 0.000 1.917 199 A HA -0.276 4.046 4.320 0.003 0.000 0.219 199 A C 2.127 179.613 177.584 -0.163 0.000 1.182 199 A CA 2.086 53.990 52.037 -0.222 0.000 0.633 199 A CB -0.934 18.026 19.000 -0.068 0.000 0.819 199 A HN 0.651 nan 8.150 nan 0.000 0.448 200 Q N -1.244 118.520 119.800 -0.061 0.000 2.378 200 Q HA -0.030 4.312 4.340 0.003 0.000 0.205 200 Q C 0.910 176.886 176.000 -0.039 0.000 0.954 200 Q CA 1.175 56.953 55.803 -0.041 0.000 0.901 200 Q CB 0.061 28.794 28.738 -0.008 0.000 0.981 200 Q HN 0.814 nan 8.270 nan 0.000 0.483 201 N N -0.432 118.250 118.700 -0.031 0.000 3.153 201 N HA 0.147 4.889 4.740 0.003 0.000 0.177 201 N C -0.502 175.004 175.510 -0.007 0.000 1.389 201 N CA -0.229 52.820 53.050 -0.002 0.000 1.117 201 N CB 0.419 38.932 38.487 0.043 0.000 1.201 201 N HN -0.044 nan 8.380 nan 0.000 0.503 202 R N 0.172 120.476 120.500 -0.326 0.000 2.854 202 R HA 0.712 5.053 4.340 0.003 0.000 0.271 202 R C -3.033 172.707 176.300 -0.933 0.000 0.994 202 R CA -1.731 53.791 56.100 -0.963 0.000 0.945 202 R CB 0.897 30.706 30.300 -0.819 0.000 1.194 202 R HN 0.025 nan 8.270 nan 0.000 0.476 203 P HA 0.253 nan 4.420 nan 0.000 0.275 203 P C -1.309 175.513 177.300 -0.797 0.000 1.228 203 P CA -0.158 62.459 63.100 -0.806 0.000 0.786 203 P CB 0.351 31.458 31.700 -0.989 0.000 0.927 204 F N -0.267 119.513 119.950 -0.284 0.000 2.650 204 F HA 0.360 4.888 4.527 0.002 0.000 0.320 204 F C -0.205 175.495 175.800 -0.167 0.000 1.091 204 F CA -1.200 56.690 58.000 -0.184 0.000 0.962 204 F CB 1.334 40.263 39.000 -0.117 0.000 1.363 204 F HN -0.021 nan 8.300 nan 0.000 0.482 205 V N 4.290 124.274 119.914 0.118 0.000 2.508 205 V HA 0.440 4.562 4.120 0.003 0.000 0.281 205 V C -0.540 175.574 176.094 0.033 0.000 1.041 205 V CA -0.167 62.122 62.300 -0.019 0.000 1.016 205 V CB 0.227 31.939 31.823 -0.185 0.000 0.984 205 V HN 0.516 nan 8.190 nan 0.000 0.478 206 R N 5.379 125.891 120.500 0.020 0.000 2.711 206 R HA 0.711 5.052 4.340 0.003 0.000 0.284 206 R C -1.177 175.168 176.300 0.075 0.000 0.968 206 R CA -0.807 55.320 56.100 0.045 0.000 0.924 206 R CB 1.703 32.017 30.300 0.023 0.000 1.162 206 R HN 0.684 nan 8.270 nan 0.000 0.465 207 L N 0.925 122.205 121.223 0.095 0.000 2.464 207 L HA 0.406 4.748 4.340 0.003 0.000 0.266 207 L C -0.840 176.092 176.870 0.103 0.000 0.965 207 L CA -0.200 54.717 54.840 0.129 0.000 0.833 207 L CB 2.146 44.323 42.059 0.197 0.000 1.296 207 L HN 0.399 nan 8.230 nan 0.000 0.405 208 E N 4.015 124.278 120.200 0.104 0.000 2.127 208 E HA 0.283 4.634 4.350 0.003 0.000 0.262 208 E C 1.134 177.814 176.600 0.134 0.000 1.144 208 E CA 0.346 56.804 56.400 0.098 0.000 1.144 208 E CB 0.782 30.527 29.700 0.075 0.000 1.297 208 E HN 0.908 nan 8.360 nan 0.000 0.469 209 G N 3.208 112.094 108.800 0.144 0.000 2.719 209 G HA2 -0.284 3.678 3.960 0.003 0.000 0.219 209 G HA3 -0.284 3.678 3.960 0.003 0.000 0.219 209 G C -0.840 174.189 174.900 0.214 0.000 1.234 209 G CA 0.644 45.853 45.100 0.182 0.000 0.788 209 G HN 0.374 nan 8.290 nan 0.000 0.619 210 P HA -0.099 nan 4.420 nan 0.000 0.216 210 P C 2.154 179.578 177.300 0.207 0.000 1.150 210 P CA 2.187 65.371 63.100 0.141 0.000 0.843 210 P CB -0.239 31.502 31.700 0.069 0.000 0.787 211 A N -0.826 122.098 122.820 0.174 0.000 1.902 211 A HA -0.151 4.171 4.320 0.003 0.000 0.217 211 A C 2.343 180.082 177.584 0.258 0.000 1.181 211 A CA 1.812 53.953 52.037 0.174 0.000 0.623 211 A CB -1.624 17.444 19.000 0.113 0.000 0.818 211 A HN 0.040 nan 8.150 nan 0.000 0.443 212 V N -1.314 118.770 119.914 0.284 0.000 2.307 212 V HA -0.232 3.890 4.120 0.003 0.000 0.245 212 V C 2.251 178.599 176.094 0.424 0.000 1.045 212 V CA 2.049 64.581 62.300 0.386 0.000 1.024 212 V CB -0.978 31.058 31.823 0.355 0.000 0.651 212 V HN 0.616 nan 8.190 nan 0.000 0.449 213 F N 1.569 121.649 119.950 0.216 0.000 2.065 213 F HA -0.312 4.217 4.527 0.003 0.000 0.298 213 F C 2.684 178.560 175.800 0.125 0.000 1.112 213 F CA 2.964 61.053 58.000 0.149 0.000 1.212 213 F CB -0.431 38.632 39.000 0.106 0.000 0.975 213 F HN 0.084 nan 8.300 nan 0.000 0.476 214 R N -0.244 120.513 120.500 0.429 0.000 2.070 214 R HA -0.254 4.087 4.340 0.003 0.000 0.233 214 R C 1.944 178.386 176.300 0.236 0.000 1.137 214 R CA 1.880 58.154 56.100 0.291 0.000 0.945 214 R CB -2.617 27.803 30.300 0.200 0.000 0.845 214 R HN 0.727 nan 8.270 nan 0.000 0.430 215 W N 1.005 122.359 121.300 0.091 0.000 2.317 215 W HA -0.140 4.520 4.660 -0.000 0.000 0.318 215 W C 2.523 179.046 176.519 0.007 0.000 1.227 215 W CA 2.264 59.656 57.345 0.079 0.000 1.269 215 W CB -0.486 29.028 29.460 0.091 0.000 1.155 215 W HN 0.477 nan 8.180 nan 0.000 0.484 216 A N 0.674 123.358 122.820 -0.227 0.000 1.858 216 A HA -0.026 4.296 4.320 0.003 0.000 0.216 216 A C 2.135 179.350 177.584 -0.614 0.000 1.190 216 A CA 2.774 54.369 52.037 -0.736 0.000 0.617 216 A CB -1.645 16.948 19.000 -0.679 0.000 0.827 216 A HN 0.507 nan 8.150 nan 0.000 0.443 217 A N -2.059 120.507 122.820 -0.424 0.000 2.019 217 A HA 0.007 4.328 4.320 0.003 0.000 0.219 217 A C 1.971 179.450 177.584 -0.175 0.000 1.164 217 A CA 1.558 53.395 52.037 -0.333 0.000 0.644 217 A CB -0.562 18.236 19.000 -0.337 0.000 0.805 217 A HN 0.599 nan 8.150 nan 0.000 0.449 218 F N -0.432 119.361 119.950 -0.261 0.000 2.387 218 F HA 0.125 4.653 4.527 0.001 0.000 0.294 218 F C 1.970 177.614 175.800 -0.260 0.000 1.093 218 F CA 1.249 59.135 58.000 -0.190 0.000 1.420 218 F CB 0.335 39.283 39.000 -0.086 0.000 1.086 218 F HN -0.010 nan 8.300 nan 0.000 0.531 219 K N -0.949 119.234 120.400 -0.361 0.000 2.365 219 K HA 0.163 4.485 4.320 0.003 0.000 0.195 219 K C 1.659 177.917 176.600 -0.570 0.000 1.079 219 K CA 0.317 56.316 56.287 -0.479 0.000 0.979 219 K CB 0.026 32.195 32.500 -0.551 0.000 0.929 219 K HN 0.223 nan 8.250 nan 0.000 0.523 220 M N 0.503 119.730 119.600 -0.622 0.000 2.630 220 M HA 0.021 4.503 4.480 0.003 0.000 0.254 220 M C 1.879 177.968 176.300 -0.351 0.000 1.092 220 M CA 0.724 55.703 55.300 -0.534 0.000 1.087 220 M CB -1.127 31.123 32.600 -0.583 0.000 1.453 220 M HN 0.120 nan 8.290 nan 0.000 0.509 221 G N 0.420 109.015 108.800 -0.342 0.000 2.394 221 G HA2 -0.175 3.787 3.960 0.003 0.000 0.215 221 G HA3 -0.175 3.787 3.960 0.003 0.000 0.215 221 G C 1.226 175.977 174.900 -0.248 0.000 1.165 221 G CA 0.516 45.449 45.100 -0.279 0.000 0.784 221 G HN 0.332 nan 8.290 nan 0.000 0.535 222 D N 0.285 120.522 120.400 -0.272 0.000 2.149 222 D HA -0.058 4.584 4.640 0.003 0.000 0.201 222 D C 2.824 179.015 176.300 -0.183 0.000 0.972 222 D CA 0.526 54.398 54.000 -0.213 0.000 0.835 222 D CB -0.281 40.392 40.800 -0.211 0.000 0.966 222 D HN 0.183 nan 8.370 nan 0.000 0.476 223 V N 1.244 121.007 119.914 -0.252 0.000 2.255 223 V HA -0.199 3.923 4.120 0.003 0.000 0.247 223 V C 2.622 178.660 176.094 -0.093 0.000 1.051 223 V CA 2.137 64.316 62.300 -0.201 0.000 1.018 223 V CB -1.192 30.403 31.823 -0.380 0.000 0.641 223 V HN 0.229 nan 8.190 nan 0.000 0.445 224 G N -0.539 108.196 108.800 -0.107 0.000 2.476 224 G HA2 -0.299 3.663 3.960 0.003 0.000 0.218 224 G HA3 -0.299 3.663 3.960 0.003 0.000 0.218 224 G C 1.765 176.621 174.900 -0.073 0.000 1.164 224 G CA 1.024 46.084 45.100 -0.066 0.000 0.768 224 G HN 0.416 nan 8.290 nan 0.000 0.560 225 R N -0.148 120.290 120.500 -0.102 0.000 2.081 225 R HA -0.003 4.339 4.340 0.003 0.000 0.235 225 R C 2.892 179.160 176.300 -0.053 0.000 1.131 225 R CA 1.202 57.250 56.100 -0.087 0.000 0.960 225 R CB -0.217 30.021 30.300 -0.103 0.000 0.856 225 R HN 0.300 nan 8.270 nan 0.000 0.436 226 R N -0.233 120.242 120.500 -0.042 0.000 2.092 226 R HA -0.051 4.291 4.340 0.003 0.000 0.231 226 R C 2.263 178.566 176.300 0.004 0.000 1.119 226 R CA 1.216 57.310 56.100 -0.011 0.000 0.970 226 R CB -0.268 30.037 30.300 0.009 0.000 0.864 226 R HN 0.195 nan 8.270 nan 0.000 0.440 227 A N 1.104 123.928 122.820 0.008 0.000 1.933 227 A HA -0.138 4.184 4.320 0.003 0.000 0.218 227 A C 2.157 179.748 177.584 0.011 0.000 1.175 227 A CA 1.262 53.311 52.037 0.020 0.000 0.628 227 A CB -0.337 18.684 19.000 0.035 0.000 0.814 227 A HN 0.173 nan 8.150 nan 0.000 0.444 228 M N -1.079 118.518 119.600 -0.005 0.000 2.200 228 M HA -0.099 4.383 4.480 0.003 0.000 0.265 228 M C 1.714 178.008 176.300 -0.011 0.000 1.066 228 M CA 1.321 56.614 55.300 -0.011 0.000 1.127 228 M CB -0.387 32.194 32.600 -0.032 0.000 1.379 228 M HN 0.372 nan 8.290 nan 0.000 0.420 229 D N 0.587 120.979 120.400 -0.014 0.000 2.097 229 D HA -0.088 4.553 4.640 0.003 0.000 0.197 229 D C 1.943 178.242 176.300 -0.001 0.000 0.984 229 D CA 1.567 55.561 54.000 -0.011 0.000 0.826 229 D CB 0.188 40.980 40.800 -0.013 0.000 0.973 229 D HN 0.291 nan 8.370 nan 0.000 0.460 230 A N 0.958 123.781 122.820 0.005 0.000 1.902 230 A HA -0.045 4.277 4.320 0.003 0.000 0.217 230 A C 2.260 179.852 177.584 0.012 0.000 1.181 230 A CA 2.048 54.092 52.037 0.012 0.000 0.623 230 A CB -0.590 18.421 19.000 0.018 0.000 0.818 230 A HN 0.260 nan 8.150 nan 0.000 0.443 231 A N -1.440 121.388 122.820 0.012 0.000 2.168 231 A HA 0.366 4.688 4.320 0.003 0.000 0.215 231 A C 1.795 179.384 177.584 0.009 0.000 1.152 231 A CA 1.274 53.319 52.037 0.014 0.000 0.716 231 A CB -1.159 17.851 19.000 0.017 0.000 0.794 231 A HN 1.982 nan 8.150 nan 0.000 0.465 232 G N -0.834 107.967 108.800 0.003 0.000 2.272 232 G HA2 -0.024 3.938 3.960 0.003 0.000 0.280 232 G HA3 -0.024 3.938 3.960 0.003 0.000 0.280 232 G C 0.089 174.985 174.900 -0.007 0.000 1.067 232 G CA 0.620 45.719 45.100 -0.002 0.000 0.902 232 G HN 1.838 nan 8.290 nan 0.000 0.500 233 V N -3.536 116.373 119.914 -0.009 0.000 2.789 233 V HA 0.862 4.983 4.120 0.003 0.000 0.311 233 V C 0.340 176.421 176.094 -0.023 0.000 1.073 233 V CA -1.894 60.398 62.300 -0.014 0.000 0.921 233 V CB 1.583 33.400 31.823 -0.010 0.000 1.009 233 V HN 0.445 nan 8.190 nan 0.000 0.426 234 R N 3.161 123.645 120.500 -0.027 0.000 2.560 234 R HA 0.395 4.737 4.340 0.003 0.000 0.270 234 R C -1.862 174.412 176.300 -0.044 0.000 1.074 234 R CA -1.441 54.637 56.100 -0.036 0.000 1.140 234 R CB 0.452 30.731 30.300 -0.034 0.000 1.073 234 R HN 0.483 nan 8.270 nan 0.000 0.527 235 P HA -0.200 nan 4.420 nan 0.000 0.216 235 P C 0.292 177.552 177.300 -0.066 0.000 1.150 235 P CA 1.510 64.564 63.100 -0.077 0.000 0.837 235 P CB -0.006 31.638 31.700 -0.093 0.000 0.786 236 D N -1.086 119.282 120.400 -0.054 0.000 2.350 236 D HA -0.176 4.466 4.640 0.003 0.000 0.216 236 D C 1.637 177.916 176.300 -0.034 0.000 0.968 236 D CA 0.783 54.756 54.000 -0.044 0.000 0.894 236 D CB -0.707 40.071 40.800 -0.038 0.000 0.909 236 D HN 0.232 nan 8.370 nan 0.000 0.520 237 Q N -0.399 119.381 119.800 -0.032 0.000 2.408 237 Q HA 0.118 4.459 4.340 0.003 0.000 0.205 237 Q C 0.075 176.066 176.000 -0.015 0.000 0.919 237 Q CA -0.208 55.582 55.803 -0.023 0.000 0.932 237 Q CB 0.665 29.390 28.738 -0.022 0.000 1.058 237 Q HN 0.377 nan 8.270 nan 0.000 0.517 238 I N 2.385 122.944 120.570 -0.019 0.000 2.517 238 I HA -0.074 4.097 4.170 0.003 0.000 0.285 238 I C 0.599 176.721 176.117 0.008 0.000 1.106 238 I CA 0.586 61.884 61.300 -0.003 0.000 1.402 238 I CB 0.610 38.600 38.000 -0.017 0.000 1.399 238 I HN 0.152 nan 8.210 nan 0.000 0.535 239 D N 5.243 125.658 120.400 0.024 0.000 2.301 239 D HA 0.062 4.704 4.640 0.003 0.000 0.206 239 D C 0.283 176.613 176.300 0.050 0.000 0.979 239 D CA 0.820 54.837 54.000 0.028 0.000 0.874 239 D CB 0.983 41.796 40.800 0.022 0.000 0.968 239 D HN 0.221 nan 8.370 nan 0.000 0.510 240 V N 1.297 121.255 119.914 0.074 0.000 2.623 240 V HA 0.283 4.405 4.120 0.003 0.000 0.304 240 V C -1.134 175.074 176.094 0.190 0.000 1.054 240 V CA -0.979 61.383 62.300 0.103 0.000 0.882 240 V CB 2.633 34.499 31.823 0.072 0.000 1.002 240 V HN -0.011 nan 8.190 nan 0.000 0.424 241 F N 5.271 125.222 119.950 0.003 0.000 2.388 241 F HA 0.677 5.205 4.527 0.003 0.000 0.358 241 F C -0.353 175.453 175.800 0.011 0.000 1.122 241 F CA -0.667 57.336 58.000 0.004 0.000 1.056 241 F CB 1.360 40.355 39.000 -0.008 0.000 1.155 241 F HN 0.301 nan 8.300 nan 0.000 0.461 242 V N 7.884 127.681 119.914 -0.194 0.000 2.266 242 V HA 0.284 4.405 4.120 0.003 0.000 0.266 242 V C -2.252 173.599 176.094 -0.406 0.000 1.036 242 V CA -1.529 60.595 62.300 -0.294 0.000 0.828 242 V CB 0.328 32.095 31.823 -0.094 0.000 1.081 242 V HN 0.561 nan 8.190 nan 0.000 0.449 243 P HA 0.187 nan 4.420 nan 0.000 0.279 243 P C -0.288 176.911 177.300 -0.169 0.000 1.252 243 P CA -0.363 62.500 63.100 -0.395 0.000 0.811 243 P CB 0.735 32.121 31.700 -0.522 0.000 1.035 244 H N 1.800 120.781 119.070 -0.148 0.000 3.094 244 H HA -0.050 4.512 4.556 0.010 0.000 0.320 244 H C 0.278 175.468 175.328 -0.230 0.000 1.000 244 H CA 0.781 56.677 56.048 -0.254 0.000 1.413 244 H CB 0.121 29.592 29.762 -0.486 0.000 1.405 244 H HN 0.144 nan 8.280 nan 0.000 0.586 245 Q N 4.887 124.312 119.800 -0.626 0.000 3.184 245 Q HA 0.172 4.513 4.340 0.003 0.000 0.288 245 Q C 0.781 176.375 176.000 -0.676 0.000 1.412 245 Q CA 0.482 55.988 55.803 -0.495 0.000 0.991 245 Q CB 0.307 28.896 28.738 -0.247 0.000 1.688 245 Q HN 0.787 nan 8.270 nan 0.000 0.554 246 A N 1.637 124.002 122.820 -0.759 0.000 1.903 246 A HA 0.021 4.342 4.320 0.003 0.000 0.213 246 A C 0.874 178.375 177.584 -0.137 0.000 1.185 246 A CA 0.659 52.440 52.037 -0.427 0.000 0.628 246 A CB 0.458 19.368 19.000 -0.150 0.000 0.830 246 A HN 0.553 nan 8.150 nan 0.000 0.446 247 N N -1.398 117.256 118.700 -0.075 0.000 2.827 247 N HA -0.001 4.741 4.740 0.003 0.000 0.248 247 N C 0.359 175.855 175.510 -0.023 0.000 1.074 247 N CA 0.630 53.679 53.050 -0.002 0.000 1.042 247 N CB 1.125 39.675 38.487 0.105 0.000 1.684 247 N HN 0.090 nan 8.380 nan 0.000 0.542 248 S N 2.909 118.584 115.700 -0.042 0.000 2.428 248 S HA -0.059 4.413 4.470 0.003 0.000 0.230 248 S C 1.483 176.062 174.600 -0.036 0.000 1.014 248 S CA 0.578 58.742 58.200 -0.059 0.000 0.957 248 S CB 0.026 63.168 63.200 -0.097 0.000 0.784 248 S HN 0.579 nan 8.310 nan 0.000 0.499 249 R N 1.664 122.170 120.500 0.010 0.000 2.075 249 R HA 0.227 4.568 4.340 0.003 0.000 0.232 249 R C 2.226 178.525 176.300 -0.001 0.000 1.126 249 R CA 1.247 57.394 56.100 0.078 0.000 0.963 249 R CB -1.566 28.894 30.300 0.266 0.000 0.858 249 R HN 0.507 nan 8.270 nan 0.000 0.435 250 I N 1.512 121.991 120.570 -0.151 0.000 2.163 250 I HA -0.300 3.871 4.170 0.003 0.000 0.243 250 I C 1.646 177.659 176.117 -0.173 0.000 1.085 250 I CA 1.376 62.438 61.300 -0.396 0.000 1.347 250 I CB -0.358 37.390 38.000 -0.419 0.000 1.044 250 I HN 0.139 nan 8.210 nan 0.000 0.408 251 N N 0.923 119.587 118.700 -0.060 0.000 2.142 251 N HA -0.206 4.536 4.740 0.003 0.000 0.186 251 N C 1.687 177.250 175.510 0.088 0.000 1.023 251 N CA 1.600 54.667 53.050 0.029 0.000 0.852 251 N CB -0.409 38.065 38.487 -0.021 0.000 0.998 251 N HN 0.579 nan 8.380 nan 0.000 0.424 252 E N 0.719 120.935 120.200 0.026 0.000 2.204 252 E HA -0.091 4.261 4.350 0.003 0.000 0.194 252 E C 1.894 178.495 176.600 0.002 0.000 0.989 252 E CA 0.571 56.986 56.400 0.026 0.000 0.824 252 E CB -0.395 29.305 29.700 -0.000 0.000 0.756 252 E HN 0.285 nan 8.360 nan 0.000 0.477 253 L N 0.687 121.895 121.223 -0.026 0.000 2.072 253 L HA -0.102 4.239 4.340 0.003 0.000 0.205 253 L C 2.620 179.444 176.870 -0.077 0.000 1.079 253 L CA 0.828 55.637 54.840 -0.052 0.000 0.752 253 L CB -0.239 41.773 42.059 -0.078 0.000 0.906 253 L HN 0.198 nan 8.230 nan 0.000 0.436 254 L N -1.179 120.004 121.223 -0.068 0.000 2.131 254 L HA -0.197 4.145 4.340 0.003 0.000 0.210 254 L C 2.457 179.239 176.870 -0.147 0.000 1.092 254 L CA 0.643 55.434 54.840 -0.083 0.000 0.759 254 L CB -0.547 41.537 42.059 0.041 0.000 0.903 254 L HN 0.097 nan 8.230 nan 0.000 0.435 255 V N -0.206 119.675 119.914 -0.055 0.000 2.237 255 V HA -0.273 3.849 4.120 0.003 0.000 0.245 255 V C 2.592 178.596 176.094 -0.150 0.000 1.046 255 V CA 1.623 63.844 62.300 -0.131 0.000 1.007 255 V CB -0.495 31.339 31.823 0.019 0.000 0.638 255 V HN 0.387 nan 8.190 nan 0.000 0.445 256 K N 0.489 120.833 120.400 -0.093 0.000 2.074 256 K HA -0.196 4.125 4.320 0.003 0.000 0.209 256 K C 2.001 178.531 176.600 -0.116 0.000 1.048 256 K CA 1.559 57.793 56.287 -0.088 0.000 0.926 256 K CB -1.206 31.258 32.500 -0.061 0.000 0.713 256 K HN 0.498 nan 8.250 nan 0.000 0.444 257 N N 1.314 119.932 118.700 -0.137 0.000 2.058 257 N HA -0.136 4.605 4.740 0.003 0.000 0.191 257 N C 1.817 177.216 175.510 -0.184 0.000 1.037 257 N CA 1.165 54.120 53.050 -0.159 0.000 0.848 257 N CB -0.136 38.241 38.487 -0.183 0.000 1.021 257 N HN 0.149 nan 8.380 nan 0.000 0.422 258 L N 0.523 121.604 121.223 -0.237 0.000 2.275 258 L HA -0.012 4.330 4.340 0.003 0.000 0.215 258 L C 0.510 177.258 176.870 -0.203 0.000 1.119 258 L CA 0.477 55.161 54.840 -0.260 0.000 0.790 258 L CB -0.318 41.496 42.059 -0.408 0.000 0.919 258 L HN 0.284 nan 8.230 nan 0.000 0.443 259 Q N 0.478 120.173 119.800 -0.175 0.000 2.460 259 Q HA -0.189 4.153 4.340 0.003 0.000 0.311 259 Q C -0.378 175.546 176.000 -0.126 0.000 1.396 259 Q CA 0.060 55.786 55.803 -0.128 0.000 0.838 259 Q CB -1.609 27.067 28.738 -0.104 0.000 1.140 259 Q HN 0.457 nan 8.270 nan 0.000 0.415 260 L N 0.221 121.353 121.223 -0.151 0.000 2.476 260 L HA 0.247 4.588 4.340 0.003 0.000 0.255 260 L C 1.226 178.049 176.870 -0.078 0.000 1.218 260 L CA -0.320 54.446 54.840 -0.123 0.000 0.819 260 L CB 0.085 42.054 42.059 -0.149 0.000 1.119 260 L HN 0.294 nan 8.230 nan 0.000 0.485 261 R N 0.215 120.682 120.500 -0.055 0.000 2.582 261 R HA 0.226 4.567 4.340 0.003 0.000 0.271 261 R C -2.157 174.126 176.300 -0.029 0.000 1.078 261 R CA -1.508 54.569 56.100 -0.039 0.000 1.127 261 R CB -0.554 29.728 30.300 -0.029 0.000 1.038 261 R HN 0.263 nan 8.270 nan 0.000 0.500 262 P HA -0.157 nan 4.420 nan 0.000 0.299 262 P C -0.712 176.583 177.300 -0.008 0.000 1.424 262 P CA 1.775 64.865 63.100 -0.017 0.000 0.741 262 P CB -0.495 31.196 31.700 -0.015 0.000 1.382 263 A N -3.196 119.628 122.820 0.008 0.000 2.435 263 A HA -0.117 4.205 4.320 0.003 0.000 0.686 263 A C -0.089 177.521 177.584 0.043 0.000 0.138 263 A CA -0.492 51.558 52.037 0.022 0.000 0.024 263 A CB -1.386 17.621 19.000 0.012 0.000 3.974 263 A HN -0.027 nan 8.150 nan 0.000 0.548 264 V N 3.725 123.670 119.914 0.052 0.000 2.455 264 V HA 0.425 4.547 4.120 0.003 0.000 0.273 264 V C 0.587 176.732 176.094 0.085 0.000 1.045 264 V CA -0.093 62.240 62.300 0.054 0.000 0.976 264 V CB 1.341 33.187 31.823 0.039 0.000 0.993 264 V HN 1.076 nan 8.190 nan 0.000 0.475 265 V N 5.118 125.077 119.914 0.076 0.000 2.357 265 V HA 0.542 4.663 4.120 0.003 0.000 0.284 265 V C 0.686 176.782 176.094 0.003 0.000 1.018 265 V CA -0.795 61.557 62.300 0.087 0.000 0.841 265 V CB 1.487 33.387 31.823 0.128 0.000 0.991 265 V HN 0.998 nan 8.190 nan 0.000 0.437 266 A N 3.920 126.705 122.820 -0.057 0.000 2.566 266 A HA 0.146 4.468 4.320 0.003 0.000 0.245 266 A C 0.729 178.263 177.584 -0.085 0.000 1.056 266 A CA 0.528 52.515 52.037 -0.083 0.000 0.757 266 A CB -0.376 18.543 19.000 -0.134 0.000 0.979 266 A HN 0.931 nan 8.150 nan 0.000 0.508 267 N N 0.921 119.589 118.700 -0.054 0.000 2.377 267 N HA 0.052 4.793 4.740 0.003 0.000 0.259 267 N C 0.543 176.027 175.510 -0.043 0.000 1.332 267 N CA 0.153 53.174 53.050 -0.049 0.000 0.877 267 N CB 0.393 38.865 38.487 -0.025 0.000 1.299 267 N HN 0.652 nan 8.380 nan 0.000 0.501 268 D N 0.198 120.570 120.400 -0.047 0.000 2.311 268 D HA -0.108 4.534 4.640 0.003 0.000 0.212 268 D C 1.673 177.953 176.300 -0.032 0.000 0.972 268 D CA 0.620 54.604 54.000 -0.027 0.000 0.887 268 D CB -0.042 40.738 40.800 -0.034 0.000 0.915 268 D HN 0.523 nan 8.370 nan 0.000 0.497 269 I N 0.110 120.645 120.570 -0.060 0.000 2.423 269 I HA -0.285 3.886 4.170 0.003 0.000 0.254 269 I C 2.075 178.157 176.117 -0.058 0.000 1.151 269 I CA 1.203 62.467 61.300 -0.060 0.000 1.421 269 I CB -0.079 37.870 38.000 -0.086 0.000 1.079 269 I HN 0.115 nan 8.210 nan 0.000 0.431 270 E N 0.193 120.338 120.200 -0.092 0.000 2.048 270 E HA -0.297 4.055 4.350 0.003 0.000 0.202 270 E C 1.402 177.770 176.600 -0.387 0.000 1.021 270 E CA 1.899 58.165 56.400 -0.224 0.000 0.825 270 E CB -0.015 29.519 29.700 -0.276 0.000 0.756 270 E HN 0.599 nan 8.360 nan 0.000 0.454 271 H N -2.054 117.020 119.070 0.007 0.000 2.672 271 H HA 0.224 4.782 4.556 0.002 0.000 0.277 271 H C 0.768 176.095 175.328 -0.003 0.000 1.074 271 H CA 0.596 56.640 56.048 -0.006 0.000 1.173 271 H CB 1.141 30.890 29.762 -0.020 0.000 1.558 271 H HN 0.148 nan 8.280 nan 0.000 0.539 272 T N -0.972 113.624 114.554 0.071 0.000 3.000 272 T HA 0.273 4.625 4.350 0.003 0.000 0.248 272 T C 1.207 175.946 174.700 0.065 0.000 1.034 272 T CA 0.529 62.665 62.100 0.059 0.000 1.060 272 T CB 0.916 69.803 68.868 0.031 0.000 0.983 272 T HN 0.613 nan 8.240 nan 0.000 0.482 273 G N 2.546 111.370 108.800 0.041 0.000 2.697 273 G HA2 -0.249 3.712 3.960 0.003 0.000 0.240 273 G HA3 -0.249 3.712 3.960 0.003 0.000 0.240 273 G C -0.367 174.545 174.900 0.020 0.000 1.346 273 G CA -0.273 44.854 45.100 0.044 0.000 0.887 273 G HN 0.542 nan 8.290 nan 0.000 0.569 274 N N 0.795 119.502 118.700 0.012 0.000 2.420 274 N HA 0.437 5.179 4.740 0.003 0.000 0.249 274 N C 1.027 176.649 175.510 0.186 0.000 1.033 274 N CA 0.507 53.566 53.050 0.016 0.000 0.944 274 N CB 0.609 39.028 38.487 -0.113 0.000 1.113 274 N HN 1.027 nan 8.380 nan 0.000 0.502 275 T N 0.188 114.849 114.554 0.178 0.000 3.269 275 T HA 0.253 4.605 4.350 0.003 0.000 0.269 275 T C 0.807 175.628 174.700 0.202 0.000 0.993 275 T CA -0.312 61.904 62.100 0.194 0.000 0.909 275 T CB -0.434 68.507 68.868 0.122 0.000 1.115 275 T HN 0.376 nan 8.240 nan 0.000 0.543 276 S N 2.056 117.941 115.700 0.308 0.000 4.106 276 S HA -0.375 4.097 4.470 0.003 0.000 0.541 276 S C 2.107 176.739 174.600 0.054 0.000 1.846 276 S CA 1.372 59.678 58.200 0.177 0.000 4.137 276 S CB -1.698 61.580 63.200 0.129 0.000 0.892 276 S HN 1.167 nan 8.310 nan 0.000 0.535 277 A N 0.881 123.724 122.820 0.040 0.000 2.032 277 A HA 0.119 4.440 4.320 0.003 0.000 0.221 277 A C 2.266 179.888 177.584 0.064 0.000 1.165 277 A CA 2.641 54.718 52.037 0.067 0.000 0.645 277 A CB -1.098 17.953 19.000 0.085 0.000 0.807 277 A HN 1.407 nan 8.150 nan 0.000 0.453 278 A N -0.224 122.621 122.820 0.041 0.000 2.178 278 A HA 0.160 4.482 4.320 0.003 0.000 0.211 278 A C 2.305 179.847 177.584 -0.070 0.000 1.157 278 A CA 1.408 53.438 52.037 -0.012 0.000 0.780 278 A CB -0.662 18.358 19.000 0.034 0.000 0.828 278 A HN 0.917 nan 8.150 nan 0.000 0.476 279 S N 0.604 116.304 115.700 -0.001 0.000 2.356 279 S HA -0.173 4.299 4.470 0.003 0.000 0.223 279 S C 1.879 176.418 174.600 -0.103 0.000 1.032 279 S CA 1.515 59.717 58.200 0.004 0.000 1.005 279 S CB -0.677 62.614 63.200 0.151 0.000 0.867 279 S HN 0.474 nan 8.310 nan 0.000 0.449 280 I N 2.914 123.380 120.570 -0.173 0.000 2.113 280 I HA -0.065 4.107 4.170 0.003 0.000 0.238 280 I C -0.427 175.460 176.117 -0.384 0.000 1.070 280 I CA 1.247 62.395 61.300 -0.253 0.000 1.332 280 I CB -1.293 36.594 38.000 -0.187 0.000 1.044 280 I HN 0.315 nan 8.210 nan 0.000 0.402 281 P HA -0.163 nan 4.420 nan 0.000 0.218 281 P C 2.010 179.174 177.300 -0.227 0.000 1.149 281 P CA 1.571 64.359 63.100 -0.521 0.000 0.817 281 P CB -0.020 31.268 31.700 -0.686 0.000 0.785 282 L N -0.509 120.604 121.223 -0.183 0.000 2.046 282 L HA -0.136 4.206 4.340 0.003 0.000 0.208 282 L C 2.757 179.582 176.870 -0.076 0.000 1.077 282 L CA 1.649 56.435 54.840 -0.090 0.000 0.747 282 L CB -1.051 40.973 42.059 -0.058 0.000 0.896 282 L HN -0.052 nan 8.230 nan 0.000 0.432 283 A N -0.526 122.236 122.820 -0.096 0.000 1.930 283 A HA -0.221 4.101 4.320 0.003 0.000 0.217 283 A C 2.291 179.837 177.584 -0.064 0.000 1.175 283 A CA 1.519 53.508 52.037 -0.079 0.000 0.627 283 A CB -0.428 18.511 19.000 -0.102 0.000 0.815 283 A HN 0.333 nan 8.150 nan 0.000 0.443 284 M N -0.554 119.001 119.600 -0.076 0.000 2.108 284 M HA -0.200 4.282 4.480 0.003 0.000 0.261 284 M C 2.540 178.827 176.300 -0.022 0.000 1.066 284 M CA 1.606 56.882 55.300 -0.040 0.000 1.107 284 M CB -0.485 32.095 32.600 -0.034 0.000 1.356 284 M HN 0.502 nan 8.290 nan 0.000 0.406 285 A N -0.379 122.424 122.820 -0.029 0.000 1.930 285 A HA -0.168 4.154 4.320 0.003 0.000 0.217 285 A C 2.104 179.683 177.584 -0.007 0.000 1.175 285 A CA 1.517 53.547 52.037 -0.012 0.000 0.627 285 A CB -0.631 18.363 19.000 -0.011 0.000 0.815 285 A HN 0.474 nan 8.150 nan 0.000 0.443 286 E N 0.285 120.477 120.200 -0.014 0.000 2.072 286 E HA -0.136 4.216 4.350 0.003 0.000 0.191 286 E C 1.973 178.572 176.600 -0.001 0.000 0.985 286 E CA 1.064 57.461 56.400 -0.006 0.000 0.801 286 E CB -0.234 29.462 29.700 -0.006 0.000 0.750 286 E HN 0.648 nan 8.360 nan 0.000 0.452 287 L N 0.474 121.694 121.223 -0.005 0.000 2.131 287 L HA -0.173 4.169 4.340 0.003 0.000 0.210 287 L C 2.636 179.510 176.870 0.008 0.000 1.092 287 L CA 0.710 55.551 54.840 0.002 0.000 0.759 287 L CB -0.280 41.779 42.059 0.000 0.000 0.903 287 L HN 0.154 nan 8.230 nan 0.000 0.435 288 L N -0.828 120.399 121.223 0.007 0.000 2.127 288 L HA -0.105 4.237 4.340 0.003 0.000 0.203 288 L C 2.767 179.643 176.870 0.011 0.000 1.080 288 L CA 1.504 56.351 54.840 0.012 0.000 0.768 288 L CB -0.695 41.373 42.059 0.015 0.000 0.924 288 L HN 0.389 nan 8.230 nan 0.000 0.444 289 T N -4.258 110.301 114.554 0.008 0.000 2.962 289 T HA -0.131 4.221 4.350 0.003 0.000 0.270 289 T C 1.665 176.369 174.700 0.007 0.000 1.088 289 T CA 1.386 63.491 62.100 0.008 0.000 1.127 289 T CB -0.610 68.261 68.868 0.005 0.000 0.883 289 T HN 0.426 nan 8.240 nan 0.000 0.493 290 T N -2.464 112.094 114.554 0.008 0.000 3.065 290 T HA 0.465 4.816 4.350 0.003 0.000 0.252 290 T C 2.008 176.713 174.700 0.009 0.000 1.099 290 T CA 0.582 62.687 62.100 0.008 0.000 1.063 290 T CB -0.358 68.516 68.868 0.011 0.000 0.948 290 T HN 0.827 nan 8.240 nan 0.000 0.506 291 G N 0.988 109.794 108.800 0.010 0.000 2.179 291 G HA2 -0.260 3.702 3.960 0.003 0.000 0.260 291 G HA3 -0.260 3.702 3.960 0.003 0.000 0.260 291 G C 1.256 176.164 174.900 0.012 0.000 0.977 291 G CA 0.337 45.444 45.100 0.011 0.000 0.641 291 G HN 1.072 nan 8.290 nan 0.000 0.533 292 A N -0.157 122.670 122.820 0.013 0.000 1.940 292 A HA 0.507 4.828 4.320 0.003 0.000 0.219 292 A C 1.751 179.345 177.584 0.017 0.000 1.176 292 A CA 2.333 54.378 52.037 0.014 0.000 0.631 292 A CB -0.313 18.695 19.000 0.014 0.000 0.814 292 A HN 2.177 nan 8.150 nan 0.000 0.446 293 A N -0.594 122.236 122.820 0.017 0.000 2.320 293 A HA 0.655 4.977 4.320 0.003 0.000 0.334 293 A C -0.237 177.358 177.584 0.019 0.000 1.147 293 A CA -0.739 51.310 52.037 0.020 0.000 0.820 293 A CB 0.898 19.911 19.000 0.022 0.000 1.218 293 A HN 0.202 nan 8.150 nan 0.000 0.482 294 K N 0.935 121.347 120.400 0.021 0.000 2.328 294 K HA 0.507 4.828 4.320 0.003 0.000 0.246 294 K C -2.995 173.620 176.600 0.025 0.000 0.955 294 K CA -2.079 54.220 56.287 0.020 0.000 0.817 294 K CB 1.552 34.062 32.500 0.017 0.000 1.208 294 K HN 0.327 nan 8.250 nan 0.000 0.432 295 P HA 0.013 nan 4.420 nan 0.000 0.264 295 P C 0.668 177.986 177.300 0.031 0.000 1.193 295 P CA 0.860 63.978 63.100 0.031 0.000 0.763 295 P CB 0.359 32.077 31.700 0.030 0.000 0.810 296 G N 1.879 110.700 108.800 0.036 0.000 2.213 296 G HA2 -0.186 3.776 3.960 0.003 0.000 0.236 296 G HA3 -0.186 3.776 3.960 0.003 0.000 0.236 296 G C 0.008 174.925 174.900 0.028 0.000 0.991 296 G CA -0.363 44.758 45.100 0.034 0.000 0.629 296 G HN 0.491 nan 8.290 nan 0.000 0.517 297 D N 0.309 120.726 120.400 0.029 0.000 2.423 297 D HA 0.349 4.991 4.640 0.003 0.000 0.238 297 D C 0.561 176.880 176.300 0.033 0.000 1.142 297 D CA -0.165 53.852 54.000 0.027 0.000 0.884 297 D CB 1.110 41.928 40.800 0.030 0.000 1.199 297 D HN 0.172 nan 8.370 nan 0.000 0.438 298 L N 2.041 123.281 121.223 0.028 0.000 2.325 298 L HA 0.370 4.712 4.340 0.003 0.000 0.284 298 L C -0.274 176.625 176.870 0.049 0.000 1.089 298 L CA -0.145 54.715 54.840 0.032 0.000 0.836 298 L CB 0.036 42.105 42.059 0.018 0.000 1.184 298 L HN 0.376 nan 8.230 nan 0.000 0.444 299 A N 5.123 127.981 122.820 0.063 0.000 2.350 299 A HA 0.700 5.022 4.320 0.003 0.000 0.324 299 A C -1.368 176.281 177.584 0.109 0.000 1.118 299 A CA -0.634 51.456 52.037 0.089 0.000 0.783 299 A CB 1.272 20.324 19.000 0.086 0.000 1.236 299 A HN 0.591 nan 8.150 nan 0.000 0.457 300 L N 2.913 124.235 121.223 0.165 0.000 2.280 300 L HA 0.621 4.963 4.340 0.003 0.000 0.287 300 L C -1.079 175.937 176.870 0.244 0.000 1.023 300 L CA -0.295 54.666 54.840 0.202 0.000 0.819 300 L CB 0.664 42.851 42.059 0.213 0.000 1.212 300 L HN 0.577 nan 8.230 nan 0.000 0.420 301 L N 6.643 127.973 121.223 0.178 0.000 2.296 301 L HA 0.571 4.913 4.340 0.003 0.000 0.286 301 L C -0.594 176.382 176.870 0.176 0.000 1.023 301 L CA -0.433 54.501 54.840 0.156 0.000 0.812 301 L CB 1.457 43.619 42.059 0.172 0.000 1.223 301 L HN 0.511 nan 8.230 nan 0.000 0.421 302 I N 2.491 123.168 120.570 0.179 0.000 2.439 302 I HA 0.412 4.583 4.170 0.003 0.000 0.283 302 I C 0.354 176.626 176.117 0.259 0.000 1.023 302 I CA -0.306 61.130 61.300 0.226 0.000 1.100 302 I CB 1.935 40.102 38.000 0.278 0.000 1.238 302 I HN 0.661 nan 8.210 nan 0.000 0.445 303 G N 5.767 114.703 108.800 0.227 0.000 2.348 303 G HA2 0.650 4.612 3.960 0.003 0.000 0.312 303 G HA3 0.650 4.612 3.960 0.003 0.000 0.312 303 G C -1.364 173.716 174.900 0.301 0.000 1.126 303 G CA -0.267 44.932 45.100 0.164 0.000 0.865 303 G HN 0.612 nan 8.290 nan 0.000 0.474 304 Y N -0.259 120.148 120.300 0.178 0.000 2.552 304 Y HA 0.826 5.378 4.550 0.004 0.000 0.337 304 Y C 0.289 176.384 175.900 0.325 0.000 1.094 304 Y CA -0.776 57.522 58.100 0.331 0.000 1.028 304 Y CB 1.469 40.066 38.460 0.229 0.000 1.321 304 Y HN 1.229 nan 8.280 nan 0.000 0.456 305 G N 0.492 109.633 108.800 0.569 0.000 2.441 305 G HA2 0.503 4.465 3.960 0.003 0.000 0.222 305 G HA3 0.503 4.465 3.960 0.003 0.000 0.222 305 G C -0.969 174.046 174.900 0.192 0.000 1.254 305 G CA -0.389 44.907 45.100 0.326 0.000 0.959 305 G HN 1.347 nan 8.290 nan 0.000 0.474 306 A N -0.720 122.169 122.820 0.115 0.000 2.577 306 A HA 0.523 4.845 4.320 0.003 0.000 0.233 306 A C 2.071 179.667 177.584 0.020 0.000 1.076 306 A CA 2.697 54.766 52.037 0.053 0.000 0.767 306 A CB -0.569 18.455 19.000 0.039 0.000 1.017 306 A HN 2.909 nan 8.150 nan 0.000 0.511 307 G N -0.605 108.182 108.800 -0.020 0.000 2.328 307 G HA2 -0.159 3.803 3.960 0.003 0.000 0.256 307 G HA3 -0.159 3.803 3.960 0.003 0.000 0.256 307 G C 0.482 175.331 174.900 -0.084 0.000 1.014 307 G CA 0.139 45.218 45.100 -0.036 0.000 0.620 307 G HN 1.966 nan 8.290 nan 0.000 0.530 308 L N -0.194 120.956 121.223 -0.120 0.000 2.939 308 L HA -0.114 4.228 4.340 0.003 0.000 0.705 308 L C -0.033 176.821 176.870 -0.027 0.000 1.098 308 L CA 1.158 55.810 54.840 -0.314 0.000 1.347 308 L CB -2.047 39.667 42.059 -0.574 0.000 1.956 308 L HN 0.676 nan 8.230 nan 0.000 0.922 309 S N 2.199 118.013 115.700 0.190 0.000 2.568 309 S HA 0.926 5.398 4.470 0.003 0.000 0.293 309 S C -0.823 174.102 174.600 0.543 0.000 1.089 309 S CA -0.615 57.769 58.200 0.306 0.000 0.945 309 S CB 2.773 66.137 63.200 0.273 0.000 1.077 309 S HN 0.458 nan 8.310 nan 0.000 0.485 310 Y N -1.165 119.354 120.300 0.365 0.000 2.552 310 Y HA 0.860 5.417 4.550 0.011 0.000 0.337 310 Y C -1.063 174.815 175.900 -0.037 0.000 1.094 310 Y CA -1.405 56.841 58.100 0.243 0.000 1.028 310 Y CB 0.775 39.407 38.460 0.287 0.000 1.321 310 Y HN 0.824 nan 8.280 nan 0.000 0.456 311 A N 1.997 124.848 122.820 0.052 0.000 2.488 311 A HA 0.992 5.314 4.320 0.003 0.000 0.298 311 A C -1.560 176.038 177.584 0.024 0.000 1.044 311 A CA -0.201 51.720 52.037 -0.193 0.000 0.693 311 A CB 1.212 19.800 19.000 -0.687 0.000 1.272 311 A HN 1.937 nan 8.150 nan 0.000 0.402 312 A N 1.777 124.620 122.820 0.039 0.000 2.539 312 A HA 0.939 5.260 4.320 0.003 0.000 0.296 312 A C -1.122 176.491 177.584 0.048 0.000 1.073 312 A CA -0.462 51.623 52.037 0.079 0.000 0.700 312 A CB 1.712 20.777 19.000 0.110 0.000 1.296 312 A HN 1.676 nan 8.150 nan 0.000 0.405 313 Q N 0.411 120.250 119.800 0.065 0.000 2.594 313 Q HA 0.519 4.861 4.340 0.003 0.000 0.278 313 Q C -1.877 174.164 176.000 0.068 0.000 0.961 313 Q CA -0.730 55.104 55.803 0.051 0.000 0.844 313 Q CB 1.033 29.788 28.738 0.028 0.000 1.475 313 Q HN 0.595 nan 8.270 nan 0.000 0.389 314 V N 1.314 121.261 119.914 0.055 0.000 2.607 314 V HA 0.657 4.779 4.120 0.003 0.000 0.289 314 V C 0.426 176.555 176.094 0.057 0.000 1.053 314 V CA -0.198 62.137 62.300 0.058 0.000 0.996 314 V CB 1.183 33.030 31.823 0.041 0.000 0.995 314 V HN 0.686 nan 8.190 nan 0.000 0.476 315 V N 2.585 122.538 119.914 0.066 0.000 3.147 315 V HA 0.673 4.794 4.120 0.003 0.000 0.306 315 V C -0.169 175.962 176.094 0.062 0.000 1.209 315 V CA -1.014 61.325 62.300 0.065 0.000 1.023 315 V CB 2.108 33.979 31.823 0.080 0.000 1.059 315 V HN 0.725 nan 8.190 nan 0.000 0.435 316 R N 0.478 121.014 120.500 0.060 0.000 1.177 316 R HA 0.532 4.874 4.340 0.003 0.000 0.084 316 R C -0.250 176.086 176.300 0.060 0.000 1.117 316 R CA -0.474 55.660 56.100 0.057 0.000 2.033 316 R CB -0.167 30.169 30.300 0.059 0.000 0.945 316 R HN 0.860 nan 8.270 nan 0.000 0.717 317 K N 0.000 120.423 120.400 0.038 0.000 2.780 317 K HA 0.000 4.322 4.320 0.003 0.000 0.191 317 K CA 0.000 56.306 56.287 0.032 0.000 0.838 317 K CB 0.000 32.517 32.500 0.029 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543