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 2qo1_1_A DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL 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 0.000 0.000 1.140 -10 M CA 0.000 55.300 55.300 0.000 0.000 0.988 -10 M CB 0.000 32.600 32.600 0.000 0.000 1.302 -9 T N -0.570 113.984 114.554 0.000 0.000 3.008 -9 T HA 0.450 4.801 4.350 0.001 0.000 0.328 -9 T C -0.805 173.895 174.700 0.000 0.000 1.020 -9 T CA -0.415 61.685 62.100 0.000 0.000 1.043 -9 T CB 1.853 70.721 68.868 0.000 0.000 1.010 -9 T HN 0.458 nan 8.240 nan 0.000 0.466 -8 E N 3.576 123.776 120.200 0.000 0.000 2.324 -8 E HA 0.234 4.584 4.350 0.001 0.000 0.271 -8 E C -0.123 176.477 176.600 0.001 0.000 1.028 -8 E CA -0.523 55.877 56.400 0.001 0.000 0.890 -8 E CB 0.504 30.205 29.700 0.001 0.000 1.004 -8 E HN 0.541 nan 8.360 nan 0.000 0.431 -7 I N 3.827 124.398 120.570 0.000 0.000 2.741 -7 I HA -0.085 4.086 4.170 0.001 0.000 0.288 -7 I C 0.756 176.874 176.117 0.001 0.000 1.192 -7 I CA 0.109 61.409 61.300 0.000 0.000 1.426 -7 I CB 0.485 38.485 38.000 -0.000 0.000 1.367 -7 I HN 0.603 nan 8.210 nan 0.000 0.563 -6 A N 5.344 128.165 122.820 0.001 0.000 2.425 -6 A HA 0.363 4.683 4.320 0.001 0.000 0.242 -6 A C 0.233 177.819 177.584 0.002 0.000 1.077 -6 A CA -0.007 52.032 52.037 0.002 0.000 0.781 -6 A CB 0.506 19.508 19.000 0.002 0.000 1.020 -6 A HN 0.691 nan 8.150 nan 0.000 0.494 -5 T N 0.127 114.682 114.554 0.003 0.000 2.863 -5 T HA 0.579 4.929 4.350 0.001 0.000 0.285 -5 T C 0.041 174.744 174.700 0.004 0.000 1.009 -5 T CA -0.026 62.077 62.100 0.004 0.000 0.989 -5 T CB 1.243 70.113 68.868 0.004 0.000 1.004 -5 T HN 0.872 nan 8.240 nan 0.000 0.455 -4 T N 1.641 116.198 114.554 0.005 0.000 2.910 -4 T HA 0.786 5.136 4.350 0.001 0.000 0.279 -4 T C -0.962 173.741 174.700 0.006 0.000 0.989 -4 T CA -0.383 61.720 62.100 0.005 0.000 0.968 -4 T CB 0.737 69.609 68.868 0.006 0.000 1.135 -4 T HN 0.966 nan 8.240 nan 0.000 0.562 -3 S N -0.242 115.462 115.700 0.006 0.000 2.543 -3 S HA 0.690 5.160 4.470 0.001 0.000 0.273 -3 S C -0.058 174.546 174.600 0.006 0.000 1.152 -3 S CA -0.658 57.546 58.200 0.006 0.000 0.910 -3 S CB 1.327 64.531 63.200 0.006 0.000 1.105 -3 S HN 1.010 nan 8.310 nan 0.000 0.465 -2 G N 1.029 109.833 108.800 0.007 0.000 2.782 -2 G HA2 0.797 4.757 3.960 0.001 0.000 0.201 -2 G HA3 0.797 4.757 3.960 0.001 0.000 0.201 -2 G C 0.229 175.133 174.900 0.006 0.000 1.374 -2 G CA -0.485 44.618 45.100 0.007 0.000 1.039 -2 G HN 1.226 nan 8.290 nan 0.000 0.576 2 S N 1.910 117.615 115.700 0.009 0.000 2.429 2 S HA 0.489 4.959 4.470 0.001 0.000 0.302 2 S C -0.395 174.211 174.600 0.010 0.000 1.115 2 S CA -0.454 57.752 58.200 0.010 0.000 1.095 2 S CB 1.637 64.843 63.200 0.010 0.000 0.987 2 S HN 0.256 nan 8.310 nan 0.000 0.474 3 V N 1.182 121.102 119.914 0.011 0.000 2.919 3 V HA 1.111 5.231 4.120 0.001 0.000 0.316 3 V C 0.170 176.272 176.094 0.014 0.000 1.077 3 V CA -0.537 61.769 62.300 0.010 0.000 0.977 3 V CB 1.498 33.325 31.823 0.007 0.000 1.039 3 V HN 0.877 nan 8.190 nan 0.000 0.441 4 G N 1.251 110.060 108.800 0.015 0.000 2.660 4 G HA2 0.551 4.511 3.960 0.001 0.000 0.290 4 G HA3 0.551 4.511 3.960 0.001 0.000 0.290 4 G C -1.530 173.385 174.900 0.026 0.000 1.432 4 G CA -1.178 43.935 45.100 0.022 0.000 0.807 4 G HN 0.945 nan 8.290 nan 0.000 0.485 5 L N 1.871 123.117 121.223 0.038 0.000 2.363 5 L HA 0.228 4.568 4.340 0.001 0.000 0.286 5 L C 1.398 178.291 176.870 0.038 0.000 1.106 5 L CA -0.401 54.468 54.840 0.048 0.000 0.859 5 L CB 0.711 42.814 42.059 0.073 0.000 1.223 5 L HN 0.444 nan 8.230 nan 0.000 0.446 6 L N 2.037 123.278 121.223 0.031 0.000 2.156 6 L HA -0.047 4.293 4.340 0.001 0.000 0.208 6 L C 0.968 177.854 176.870 0.026 0.000 1.095 6 L CA 0.735 55.590 54.840 0.024 0.000 0.770 6 L CB -0.160 41.909 42.059 0.017 0.000 0.914 6 L HN 0.818 nan 8.230 nan 0.000 0.439 7 S N -2.563 113.157 115.700 0.034 0.000 2.595 7 S HA 0.494 4.964 4.470 0.001 0.000 0.270 7 S C -1.238 173.390 174.600 0.047 0.000 1.145 7 S CA -0.909 57.311 58.200 0.034 0.000 0.825 7 S CB 1.979 65.195 63.200 0.026 0.000 1.107 7 S HN -0.196 nan 8.310 nan 0.000 0.461 8 V N 0.713 120.652 119.914 0.042 0.000 2.735 8 V HA 0.914 5.035 4.120 0.001 0.000 0.310 8 V C 0.206 176.323 176.094 0.039 0.000 1.061 8 V CA 0.406 62.735 62.300 0.048 0.000 0.913 8 V CB 1.649 33.493 31.823 0.035 0.000 1.005 8 V HN 1.577 nan 8.190 nan 0.000 0.428 9 G N 3.923 112.751 108.800 0.047 0.000 2.542 9 G HA2 0.854 4.814 3.960 0.001 0.000 0.311 9 G HA3 0.854 4.814 3.960 0.001 0.000 0.311 9 G C -1.040 173.896 174.900 0.059 0.000 1.298 9 G CA -0.147 44.982 45.100 0.048 0.000 0.973 9 G HN 1.382 nan 8.290 nan 0.000 0.487 10 A N 0.944 123.805 122.820 0.069 0.000 2.449 10 A HA 0.790 5.110 4.320 0.001 0.000 0.302 10 A C -1.938 175.736 177.584 0.149 0.000 1.048 10 A CA -0.719 51.368 52.037 0.083 0.000 0.708 10 A CB 1.833 20.854 19.000 0.035 0.000 1.274 10 A HN 1.386 nan 8.150 nan 0.000 0.410 11 Y N 1.575 121.883 120.300 0.015 0.000 2.361 11 Y HA 0.664 5.214 4.550 0.001 0.000 0.328 11 Y C -0.584 175.333 175.900 0.029 0.000 1.044 11 Y CA -0.493 57.619 58.100 0.021 0.000 1.085 11 Y CB 1.459 39.933 38.460 0.023 0.000 1.194 11 Y HN 0.724 nan 8.280 nan 0.000 0.438 12 R N 6.972 127.161 120.500 -0.518 0.000 2.445 12 R HA 0.477 4.818 4.340 0.001 0.000 0.308 12 R C -2.672 173.187 176.300 -0.734 0.000 0.961 12 R CA -2.041 53.781 56.100 -0.463 0.000 0.862 12 R CB 1.261 31.442 30.300 -0.198 0.000 1.144 12 R HN 0.468 nan 8.270 nan 0.000 0.447 13 P HA -0.065 nan 4.420 nan 0.000 0.268 13 P C -0.072 177.141 177.300 -0.146 0.000 1.205 13 P CA 0.054 62.979 63.100 -0.292 0.000 0.771 13 P CB 0.720 32.405 31.700 -0.025 0.000 0.858 14 E N 2.622 122.775 120.200 -0.078 0.000 2.409 14 E HA -0.122 4.229 4.350 0.001 0.000 0.198 14 E C 0.586 177.176 176.600 -0.015 0.000 1.024 14 E CA 0.179 56.553 56.400 -0.043 0.000 0.861 14 E CB 0.060 29.755 29.700 -0.009 0.000 0.788 14 E HN 0.297 nan 8.360 nan 0.000 0.521 15 R N 1.945 122.451 120.500 0.010 0.000 2.288 15 R HA 0.158 4.498 4.340 0.001 0.000 0.330 15 R C -1.005 175.287 176.300 -0.013 0.000 1.069 15 R CA -0.160 55.952 56.100 0.020 0.000 0.941 15 R CB 0.903 31.245 30.300 0.070 0.000 0.998 15 R HN 0.004 nan 8.270 nan 0.000 0.452 16 V N 5.992 125.885 119.914 -0.035 0.000 2.408 16 V HA 0.105 4.225 4.120 0.001 0.000 0.267 16 V C 0.277 176.302 176.094 -0.116 0.000 1.047 16 V CA -0.421 61.841 62.300 -0.064 0.000 0.937 16 V CB 1.380 33.182 31.823 -0.035 0.000 0.999 16 V HN 0.390 nan 8.190 nan 0.000 0.472 17 V N 5.637 125.415 119.914 -0.227 0.000 2.333 17 V HA 0.307 4.428 4.120 0.001 0.000 0.274 17 V C 0.775 176.733 176.094 -0.227 0.000 1.028 17 V CA -0.432 61.675 62.300 -0.321 0.000 0.851 17 V CB 1.475 32.832 31.823 -0.777 0.000 1.000 17 V HN 1.029 nan 8.190 nan 0.000 0.456 18 T N 1.704 116.173 114.554 -0.142 0.000 2.788 18 T HA 0.182 4.532 4.350 0.001 0.000 0.287 18 T C 1.125 175.772 174.700 -0.088 0.000 1.007 18 T CA -0.550 61.492 62.100 -0.098 0.000 1.005 18 T CB 0.735 69.565 68.868 -0.064 0.000 1.012 18 T HN 0.429 nan 8.240 nan 0.000 0.530 19 N N 1.172 119.834 118.700 -0.063 0.000 2.106 19 N HA -0.045 4.695 4.740 0.001 0.000 0.188 19 N C 2.275 177.772 175.510 -0.021 0.000 1.029 19 N CA 1.603 54.635 53.050 -0.030 0.000 0.848 19 N CB -1.170 37.303 38.487 -0.023 0.000 1.007 19 N HN 0.909 nan 8.380 nan 0.000 0.423 20 D N 0.275 120.657 120.400 -0.029 0.000 2.182 20 D HA -0.142 4.498 4.640 0.001 0.000 0.201 20 D C 1.925 178.211 176.300 -0.022 0.000 0.986 20 D CA 1.982 55.968 54.000 -0.023 0.000 0.847 20 D CB -0.796 39.989 40.800 -0.025 0.000 0.942 20 D HN 0.576 nan 8.370 nan 0.000 0.467 21 E N 0.046 120.227 120.200 -0.032 0.000 2.152 21 E HA 0.061 4.411 4.350 0.001 0.000 0.192 21 E C 2.049 178.636 176.600 -0.021 0.000 0.983 21 E CA 0.869 57.251 56.400 -0.031 0.000 0.818 21 E CB -0.347 29.323 29.700 -0.050 0.000 0.758 21 E HN 0.587 nan 8.360 nan 0.000 0.467 22 I N 0.625 121.184 120.570 -0.019 0.000 2.353 22 I HA -0.149 4.021 4.170 0.001 0.000 0.248 22 I C 2.273 178.406 176.117 0.027 0.000 1.119 22 I CA 0.680 61.991 61.300 0.019 0.000 1.417 22 I CB -1.091 36.940 38.000 0.051 0.000 1.078 22 I HN 0.389 nan 8.210 nan 0.000 0.421 23 C N 0.506 119.813 119.300 0.012 0.000 2.485 23 C HA -0.072 4.388 4.460 0.001 0.000 0.283 23 C C 2.624 177.609 174.990 -0.008 0.000 1.478 23 C CA 0.057 59.076 59.018 0.001 0.000 1.741 23 C CB -1.387 26.345 27.740 -0.013 0.000 1.675 23 C HN 0.535 nan 8.230 nan 0.000 0.573 24 Q N 0.839 120.634 119.800 -0.008 0.000 2.002 24 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 24 Q C 1.757 177.752 176.000 -0.009 0.000 0.988 24 Q CA 2.283 58.080 55.803 -0.010 0.000 0.843 24 Q CB -0.157 28.573 28.738 -0.014 0.000 0.908 24 Q HN 0.854 nan 8.270 nan 0.000 0.420 25 H N -1.386 117.666 119.070 -0.031 0.000 2.591 25 H HA 0.602 5.158 4.556 0.001 0.000 0.302 25 H C -0.163 175.169 175.328 0.007 0.000 1.163 25 H CA 0.404 56.435 56.048 -0.028 0.000 1.049 25 H CB -0.471 29.174 29.762 -0.195 0.000 1.543 25 H HN 0.369 nan 8.280 nan 0.000 0.523 26 I N -1.348 119.228 120.570 0.010 0.000 2.752 26 I HA 0.679 4.849 4.170 0.001 0.000 0.295 26 I C -0.032 176.064 176.117 -0.036 0.000 1.219 26 I CA -0.562 60.743 61.300 0.008 0.000 1.030 26 I CB 1.065 39.084 38.000 0.032 0.000 1.259 26 I HN 0.640 nan 8.210 nan 0.000 0.423 27 D N 2.889 123.245 120.400 -0.072 0.000 2.631 27 D HA 0.634 5.274 4.640 0.001 0.000 0.227 27 D C -0.005 176.145 176.300 -0.251 0.000 1.146 27 D CA 0.644 54.569 54.000 -0.126 0.000 1.009 27 D CB 0.311 41.046 40.800 -0.109 0.000 1.057 27 D HN 1.046 nan 8.370 nan 0.000 0.509 28 S N -1.064 114.494 115.700 -0.236 0.000 2.611 28 S HA 0.759 5.229 4.470 0.001 0.000 0.268 28 S C -0.304 174.211 174.600 -0.142 0.000 1.156 28 S CA -0.327 57.668 58.200 -0.343 0.000 0.817 28 S CB 1.770 64.639 63.200 -0.553 0.000 1.122 28 S HN 0.850 nan 8.310 nan 0.000 0.466 29 S N -0.104 115.563 115.700 -0.055 0.000 2.766 29 S HA 0.553 5.023 4.470 0.001 0.000 0.307 29 S C 0.611 175.240 174.600 0.048 0.000 1.121 29 S CA -0.223 57.983 58.200 0.010 0.000 0.980 29 S CB 1.192 64.410 63.200 0.030 0.000 1.159 29 S HN 0.712 nan 8.310 nan 0.000 0.546 30 D N 0.543 120.960 120.400 0.029 0.000 2.104 30 D HA -0.120 4.520 4.640 0.001 0.000 0.194 30 D C 2.238 178.580 176.300 0.070 0.000 0.994 30 D CA 2.443 56.458 54.000 0.025 0.000 0.830 30 D CB -0.543 40.251 40.800 -0.011 0.000 0.959 30 D HN 0.788 nan 8.370 nan 0.000 0.452 31 E N -0.253 119.997 120.200 0.084 0.000 2.077 31 E HA -0.151 4.199 4.350 0.001 0.000 0.193 31 E C 1.934 178.603 176.600 0.115 0.000 0.989 31 E CA 1.417 57.885 56.400 0.113 0.000 0.800 31 E CB -1.837 27.915 29.700 0.087 0.000 0.746 31 E HN 0.655 nan 8.360 nan 0.000 0.452 32 W N 0.217 121.477 121.300 -0.066 0.000 2.358 32 W HA -0.075 4.586 4.660 0.001 0.000 0.303 32 W C 2.142 178.549 176.519 -0.188 0.000 1.208 32 W CA 2.030 59.304 57.345 -0.119 0.000 1.274 32 W CB -0.118 29.260 29.460 -0.137 0.000 1.138 32 W HN 0.260 nan 8.180 nan 0.000 0.515 33 I N -1.058 119.566 120.570 0.089 0.000 2.315 33 I HA -0.301 3.870 4.170 0.001 0.000 0.248 33 I C 2.212 178.263 176.117 -0.109 0.000 1.117 33 I CA 1.443 62.662 61.300 -0.135 0.000 1.404 33 I CB -0.720 37.194 38.000 -0.143 0.000 1.071 33 I HN 0.051 nan 8.210 nan 0.000 0.419 34 Y N 1.523 121.739 120.300 -0.139 0.000 2.263 34 Y HA -0.265 4.285 4.550 0.000 0.000 0.292 34 Y C 2.791 178.605 175.900 -0.144 0.000 1.130 34 Y CA 1.885 59.910 58.100 -0.124 0.000 1.179 34 Y CB -0.097 38.307 38.460 -0.092 0.000 0.998 34 Y HN 0.240 nan 8.280 nan 0.000 0.532 35 T N -2.083 112.275 114.554 -0.328 0.000 2.896 35 T HA -0.050 4.301 4.350 0.001 0.000 0.263 35 T C 1.716 176.171 174.700 -0.408 0.000 1.050 35 T CA 1.075 62.928 62.100 -0.412 0.000 1.140 35 T CB -0.248 68.453 68.868 -0.278 0.000 0.877 35 T HN 0.158 nan 8.240 nan 0.000 0.457 36 R N 1.258 121.468 120.500 -0.483 0.000 2.236 36 R HA 0.150 4.490 4.340 0.001 0.000 0.208 36 R C 2.506 178.644 176.300 -0.270 0.000 1.036 36 R CA 1.490 57.301 56.100 -0.482 0.000 1.001 36 R CB -0.115 29.674 30.300 -0.852 0.000 0.896 36 R HN 0.745 nan 8.270 nan 0.000 0.464 37 T N -6.820 107.600 114.554 -0.224 0.000 3.010 37 T HA 0.273 4.624 4.350 0.001 0.000 0.252 37 T C 1.456 176.092 174.700 -0.108 0.000 0.963 37 T CA 0.419 62.467 62.100 -0.087 0.000 0.952 37 T CB 0.877 69.762 68.868 0.027 0.000 1.182 37 T HN 0.195 nan 8.240 nan 0.000 0.495 38 G N 1.763 110.439 108.800 -0.207 0.000 2.175 38 G HA2 -0.162 3.798 3.960 0.001 0.000 0.244 38 G HA3 -0.162 3.798 3.960 0.001 0.000 0.244 38 G C -0.016 174.918 174.900 0.056 0.000 0.982 38 G CA 0.041 45.011 45.100 -0.216 0.000 0.641 38 G HN 0.706 nan 8.290 nan 0.000 0.527 39 I N 0.577 121.186 120.570 0.064 0.000 2.474 39 I HA 0.350 4.520 4.170 0.001 0.000 0.287 39 I C 1.330 177.486 176.117 0.064 0.000 1.048 39 I CA -0.202 61.126 61.300 0.046 0.000 1.383 39 I CB 1.357 39.377 38.000 0.033 0.000 1.412 39 I HN 0.015 nan 8.210 nan 0.000 0.531 40 K N 2.519 122.836 120.400 -0.138 0.000 2.309 40 K HA 0.169 4.490 4.320 0.001 0.000 0.210 40 K C 0.520 176.970 176.600 -0.250 0.000 1.114 40 K CA 0.557 56.684 56.287 -0.267 0.000 0.912 40 K CB 0.570 32.751 32.500 -0.532 0.000 1.198 40 K HN 0.812 nan 8.250 nan 0.000 0.471 41 T N 0.007 114.352 114.554 -0.348 0.000 2.887 41 T HA 0.566 4.916 4.350 0.001 0.000 0.292 41 T C -0.901 173.721 174.700 -0.129 0.000 1.087 41 T CA -1.014 60.984 62.100 -0.170 0.000 1.009 41 T CB 2.495 71.347 68.868 -0.026 0.000 1.203 41 T HN 0.142 nan 8.240 nan 0.000 0.518 42 R N 0.057 120.488 120.500 -0.116 0.000 2.781 42 R HA 0.555 4.895 4.340 0.001 0.000 0.269 42 R C -1.586 174.646 176.300 -0.113 0.000 1.025 42 R CA -0.954 55.097 56.100 -0.081 0.000 0.914 42 R CB 1.070 31.337 30.300 -0.055 0.000 1.236 42 R HN 0.651 nan 8.270 nan 0.000 0.465 43 R N 1.010 121.503 120.500 -0.011 0.000 2.460 43 R HA 0.519 4.860 4.340 0.001 0.000 0.303 43 R C -0.785 175.676 176.300 0.268 0.000 0.968 43 R CA -0.652 55.468 56.100 0.034 0.000 0.889 43 R CB 0.575 30.888 30.300 0.022 0.000 1.123 43 R HN 0.387 nan 8.270 nan 0.000 0.455 44 F N 0.452 120.416 119.950 0.025 0.000 2.469 44 F HA 0.534 5.061 4.527 0.000 0.000 0.332 44 F C 0.807 176.632 175.800 0.042 0.000 1.103 44 F CA -1.820 56.205 58.000 0.043 0.000 0.979 44 F CB 1.557 40.583 39.000 0.043 0.000 1.137 44 F HN 0.575 nan 8.300 nan 0.000 0.463 45 A N 1.879 124.831 122.820 0.220 0.000 2.267 45 A HA 0.765 5.086 4.320 0.001 0.000 0.271 45 A C -0.118 177.546 177.584 0.133 0.000 1.131 45 A CA -0.007 52.123 52.037 0.156 0.000 0.818 45 A CB 0.028 19.116 19.000 0.148 0.000 1.118 45 A HN 0.879 nan 8.150 nan 0.000 0.501 46 A N -0.888 122.005 122.820 0.122 0.000 2.286 46 A HA 0.481 4.801 4.320 0.001 0.000 0.286 46 A C 0.483 178.114 177.584 0.078 0.000 1.097 46 A CA -0.103 51.992 52.037 0.097 0.000 0.821 46 A CB 0.046 19.102 19.000 0.094 0.000 1.076 46 A HN 0.751 nan 8.150 nan 0.000 0.490 47 D N 0.273 120.708 120.400 0.059 0.000 2.182 47 D HA -0.147 4.494 4.640 0.001 0.000 0.201 47 D C 1.236 177.562 176.300 0.044 0.000 0.986 47 D CA 2.066 56.092 54.000 0.042 0.000 0.847 47 D CB -0.043 40.776 40.800 0.031 0.000 0.942 47 D HN 0.725 nan 8.370 nan 0.000 0.467 48 D N 0.142 120.572 120.400 0.049 0.000 2.234 48 D HA -0.074 4.566 4.640 0.001 0.000 0.205 48 D C 0.494 176.828 176.300 0.058 0.000 0.962 48 D CA 0.259 54.287 54.000 0.046 0.000 0.855 48 D CB -0.619 40.205 40.800 0.039 0.000 0.951 48 D HN 0.208 nan 8.370 nan 0.000 0.500 49 E N 0.129 120.376 120.200 0.077 0.000 2.408 49 E HA 0.326 4.676 4.350 0.001 0.000 0.259 49 E C 0.113 176.776 176.600 0.105 0.000 1.110 49 E CA 0.089 56.546 56.400 0.095 0.000 0.929 49 E CB 0.716 30.496 29.700 0.132 0.000 0.971 49 E HN 0.328 nan 8.360 nan 0.000 0.438 50 S N -0.659 115.106 115.700 0.109 0.000 2.625 50 S HA 0.528 4.999 4.470 0.001 0.000 0.271 50 S C 0.455 175.119 174.600 0.107 0.000 1.161 50 S CA -0.348 57.927 58.200 0.124 0.000 0.820 50 S CB 1.259 64.529 63.200 0.117 0.000 1.137 50 S HN 0.492 nan 8.310 nan 0.000 0.470 51 A N 1.111 123.986 122.820 0.092 0.000 1.908 51 A HA 0.170 4.491 4.320 0.001 0.000 0.218 51 A C 2.317 179.927 177.584 0.044 0.000 1.181 51 A CA 2.367 54.437 52.037 0.056 0.000 0.627 51 A CB -1.699 17.300 19.000 -0.003 0.000 0.818 51 A HN 1.567 nan 8.150 nan 0.000 0.445 52 A N 0.213 123.066 122.820 0.056 0.000 1.877 52 A HA -0.096 4.224 4.320 0.001 0.000 0.216 52 A C 2.562 180.145 177.584 -0.003 0.000 1.186 52 A CA 2.507 54.549 52.037 0.008 0.000 0.620 52 A CB -1.128 17.887 19.000 0.025 0.000 0.822 52 A HN 1.098 nan 8.150 nan 0.000 0.443 53 S N -0.277 115.430 115.700 0.012 0.000 2.383 53 S HA -0.206 4.265 4.470 0.001 0.000 0.229 53 S C 2.049 176.604 174.600 -0.075 0.000 1.030 53 S CA 1.871 60.057 58.200 -0.024 0.000 1.002 53 S CB -0.625 62.573 63.200 -0.003 0.000 0.829 53 S HN 0.500 nan 8.310 nan 0.000 0.467 54 M N 1.394 120.981 119.600 -0.022 0.000 2.132 54 M HA 0.057 4.537 4.480 0.001 0.000 0.263 54 M C 2.805 179.090 176.300 -0.024 0.000 1.065 54 M CA 1.397 56.685 55.300 -0.020 0.000 1.122 54 M CB -0.770 31.942 32.600 0.187 0.000 1.365 54 M HN 0.563 nan 8.290 nan 0.000 0.411 55 A N 0.101 122.922 122.820 0.001 0.000 1.908 55 A HA -0.158 4.162 4.320 0.001 0.000 0.218 55 A C 2.182 179.745 177.584 -0.036 0.000 1.181 55 A CA 2.289 54.323 52.037 -0.005 0.000 0.627 55 A CB -1.205 17.785 19.000 -0.016 0.000 0.818 55 A HN 0.441 nan 8.150 nan 0.000 0.445 56 T N -0.535 113.984 114.554 -0.058 0.000 2.720 56 T HA -0.151 4.199 4.350 0.001 0.000 0.268 56 T C 1.924 176.570 174.700 -0.090 0.000 1.037 56 T CA 1.821 63.881 62.100 -0.068 0.000 1.144 56 T CB -0.212 68.615 68.868 -0.068 0.000 0.864 56 T HN 0.575 nan 8.240 nan 0.000 0.444 57 E N 1.116 121.223 120.200 -0.155 0.000 2.107 57 E HA 0.087 4.437 4.350 0.001 0.000 0.191 57 E C 2.172 178.701 176.600 -0.118 0.000 0.982 57 E CA 1.074 57.336 56.400 -0.231 0.000 0.809 57 E CB -0.493 28.855 29.700 -0.587 0.000 0.756 57 E HN 0.440 nan 8.360 nan 0.000 0.459 58 A N -0.397 122.396 122.820 -0.045 0.000 1.969 58 A HA -0.147 4.173 4.320 0.001 0.000 0.218 58 A C 2.508 180.105 177.584 0.022 0.000 1.169 58 A CA 1.282 53.342 52.037 0.038 0.000 0.635 58 A CB -0.860 18.185 19.000 0.075 0.000 0.810 58 A HN 0.455 nan 8.150 nan 0.000 0.445 59 C N -0.743 118.555 119.300 -0.002 0.000 2.462 59 C HA -0.071 4.389 4.460 0.001 0.000 0.278 59 C C 2.848 177.834 174.990 -0.006 0.000 1.253 59 C CA 0.863 59.879 59.018 -0.004 0.000 1.713 59 C CB -1.144 26.584 27.740 -0.020 0.000 2.049 59 C HN 0.570 nan 8.230 nan 0.000 0.477 60 R N 0.924 121.412 120.500 -0.019 0.000 2.112 60 R HA -0.182 4.159 4.340 0.001 0.000 0.242 60 R C 2.268 178.567 176.300 -0.002 0.000 1.137 60 R CA 1.661 57.751 56.100 -0.017 0.000 0.944 60 R CB -0.652 29.631 30.300 -0.030 0.000 0.857 60 R HN 0.638 nan 8.270 nan 0.000 0.435 61 R N 0.157 120.661 120.500 0.006 0.000 2.081 61 R HA -0.056 4.285 4.340 0.001 0.000 0.235 61 R C 2.432 178.745 176.300 0.023 0.000 1.131 61 R CA 1.330 57.443 56.100 0.021 0.000 0.960 61 R CB -0.429 29.896 30.300 0.041 0.000 0.856 61 R HN 0.245 nan 8.270 nan 0.000 0.436 62 A N 1.451 124.286 122.820 0.025 0.000 1.858 62 A HA -0.142 4.178 4.320 0.001 0.000 0.216 62 A C 2.210 179.805 177.584 0.017 0.000 1.190 62 A CA 1.146 53.198 52.037 0.026 0.000 0.617 62 A CB -0.691 18.329 19.000 0.034 0.000 0.827 62 A HN 0.180 nan 8.150 nan 0.000 0.443 63 L N -0.570 120.659 121.223 0.010 0.000 2.051 63 L HA -0.247 4.093 4.340 0.001 0.000 0.214 63 L C 2.944 179.817 176.870 0.006 0.000 1.076 63 L CA 1.767 56.610 54.840 0.004 0.000 0.758 63 L CB -0.372 41.685 42.059 -0.002 0.000 0.890 63 L HN 0.486 nan 8.230 nan 0.000 0.433 64 S N -0.448 115.257 115.700 0.007 0.000 2.368 64 S HA -0.136 4.334 4.470 0.001 0.000 0.224 64 S C 1.765 176.371 174.600 0.010 0.000 1.029 64 S CA 1.211 59.416 58.200 0.008 0.000 0.988 64 S CB -0.185 63.021 63.200 0.009 0.000 0.838 64 S HN 0.449 nan 8.310 nan 0.000 0.462 65 N N 1.319 120.027 118.700 0.014 0.000 2.381 65 N HA 0.059 4.800 4.740 0.001 0.000 0.182 65 N C 1.492 177.010 175.510 0.014 0.000 1.025 65 N CA 0.999 54.057 53.050 0.015 0.000 0.888 65 N CB -0.337 38.161 38.487 0.019 0.000 0.965 65 N HN 0.482 nan 8.380 nan 0.000 0.438 66 A N 0.083 122.911 122.820 0.013 0.000 2.178 66 A HA 0.337 4.657 4.320 0.001 0.000 0.211 66 A C 1.406 178.995 177.584 0.008 0.000 1.157 66 A CA 0.777 52.821 52.037 0.012 0.000 0.780 66 A CB -0.281 18.726 19.000 0.011 0.000 0.828 66 A HN 0.253 nan 8.150 nan 0.000 0.476 67 G N -0.854 107.951 108.800 0.007 0.000 2.246 67 G HA2 -0.195 3.765 3.960 0.001 0.000 0.273 67 G HA3 -0.195 3.765 3.960 0.001 0.000 0.273 67 G C -0.167 174.735 174.900 0.003 0.000 1.055 67 G CA 0.615 45.718 45.100 0.005 0.000 0.851 67 G HN 0.492 nan 8.290 nan 0.000 0.500 68 L N -0.463 120.762 121.223 0.003 0.000 2.354 68 L HA 0.800 5.140 4.340 0.001 0.000 0.264 68 L C 0.478 177.347 176.870 -0.002 0.000 1.008 68 L CA -0.816 54.024 54.840 0.000 0.000 0.819 68 L CB 2.201 44.260 42.059 0.000 0.000 1.339 68 L HN 0.259 nan 8.230 nan 0.000 0.420 69 S N 0.193 115.891 115.700 -0.004 0.000 2.718 69 S HA 0.591 5.061 4.470 0.001 0.000 0.300 69 S C 0.887 175.482 174.600 -0.008 0.000 1.117 69 S CA 0.190 58.387 58.200 -0.006 0.000 1.002 69 S CB 1.849 65.046 63.200 -0.005 0.000 1.092 69 S HN 0.697 nan 8.310 nan 0.000 0.542 70 A N 1.948 124.761 122.820 -0.011 0.000 2.067 70 A HA 0.198 4.518 4.320 0.001 0.000 0.219 70 A C 2.188 179.764 177.584 -0.013 0.000 1.158 70 A CA 1.674 53.703 52.037 -0.014 0.000 0.661 70 A CB -1.321 17.670 19.000 -0.016 0.000 0.801 70 A HN 1.220 nan 8.150 nan 0.000 0.452 71 A N -0.031 122.783 122.820 -0.010 0.000 2.067 71 A HA -0.116 4.204 4.320 0.001 0.000 0.219 71 A C 1.396 178.975 177.584 -0.008 0.000 1.158 71 A CA 1.532 53.563 52.037 -0.009 0.000 0.661 71 A CB -0.307 18.689 19.000 -0.007 0.000 0.801 71 A HN 0.463 nan 8.150 nan 0.000 0.452 72 D N -0.422 119.973 120.400 -0.008 0.000 2.340 72 D HA 0.107 4.747 4.640 0.001 0.000 0.220 72 D C 0.156 176.450 176.300 -0.010 0.000 1.039 72 D CA 0.242 54.238 54.000 -0.007 0.000 0.866 72 D CB 0.227 41.023 40.800 -0.005 0.000 0.913 72 D HN 0.240 nan 8.370 nan 0.000 0.523 73 I N 1.424 121.986 120.570 -0.014 0.000 2.392 73 I HA 0.090 4.260 4.170 0.001 0.000 0.295 73 I C 0.967 177.071 176.117 -0.021 0.000 0.985 73 I CA -0.290 60.999 61.300 -0.020 0.000 1.221 73 I CB 1.792 39.777 38.000 -0.026 0.000 1.366 73 I HN -0.238 nan 8.210 nan 0.000 0.467 74 D N 3.621 124.007 120.400 -0.023 0.000 2.423 74 D HA 0.226 4.866 4.640 0.001 0.000 0.212 74 D C 0.847 177.130 176.300 -0.027 0.000 1.060 74 D CA 0.497 54.485 54.000 -0.019 0.000 0.872 74 D CB 1.746 42.539 40.800 -0.012 0.000 1.012 74 D HN 0.704 nan 8.370 nan 0.000 0.503 75 G N 0.027 108.800 108.800 -0.045 0.000 2.646 75 G HA2 0.464 4.424 3.960 0.001 0.000 0.291 75 G HA3 0.464 4.424 3.960 0.001 0.000 0.291 75 G C -2.006 172.830 174.900 -0.108 0.000 1.445 75 G CA -0.479 44.578 45.100 -0.071 0.000 0.814 75 G HN -0.006 nan 8.290 nan 0.000 0.495 76 V N 0.787 120.605 119.914 -0.160 0.000 2.668 76 V HA 0.702 4.823 4.120 0.001 0.000 0.304 76 V C -1.147 174.751 176.094 -0.327 0.000 1.071 76 V CA -0.831 61.355 62.300 -0.190 0.000 0.894 76 V CB 1.333 33.078 31.823 -0.130 0.000 1.008 76 V HN 0.668 nan 8.190 nan 0.000 0.425 77 I N 6.909 127.262 120.570 -0.362 0.000 2.339 77 I HA 0.472 4.643 4.170 0.001 0.000 0.290 77 I C -0.404 175.553 176.117 -0.267 0.000 0.994 77 I CA -0.885 60.112 61.300 -0.505 0.000 1.191 77 I CB 1.937 39.600 38.000 -0.563 0.000 1.343 77 I HN 0.318 nan 8.210 nan 0.000 0.458 78 V N 4.996 124.780 119.914 -0.217 0.000 2.383 78 V HA 0.252 4.372 4.120 0.001 0.000 0.275 78 V C 0.345 176.403 176.094 -0.059 0.000 1.036 78 V CA -0.323 61.908 62.300 -0.114 0.000 0.889 78 V CB 1.482 33.229 31.823 -0.127 0.000 0.985 78 V HN 0.754 nan 8.190 nan 0.000 0.459 79 T N 3.978 118.530 114.554 -0.005 0.000 2.758 79 T HA 0.623 4.973 4.350 0.001 0.000 0.285 79 T C -0.408 174.320 174.700 0.047 0.000 0.981 79 T CA -0.106 62.020 62.100 0.043 0.000 0.965 79 T CB 1.011 69.933 68.868 0.090 0.000 0.927 79 T HN 0.925 nan 8.240 nan 0.000 0.448 80 T N 3.526 118.096 114.554 0.027 0.000 2.840 80 T HA 0.434 4.784 4.350 0.001 0.000 0.317 80 T C -0.477 174.220 174.700 -0.004 0.000 1.401 80 T CA -0.723 61.381 62.100 0.006 0.000 1.028 80 T CB 1.260 70.112 68.868 -0.027 0.000 1.317 80 T HN 0.580 nan 8.240 nan 0.000 0.495 81 N N 1.151 119.834 118.700 -0.029 0.000 2.194 81 N HA 0.137 4.877 4.740 0.001 0.000 0.231 81 N C 0.199 175.647 175.510 -0.104 0.000 1.247 81 N CA 0.208 53.234 53.050 -0.038 0.000 0.884 81 N CB 1.236 39.708 38.487 -0.025 0.000 1.146 81 N HN 0.786 nan 8.380 nan 0.000 0.516 82 T N -3.118 111.298 114.554 -0.231 0.000 3.604 82 T HA 0.078 4.429 4.350 0.001 0.000 0.305 82 T C -0.460 173.649 174.700 -0.985 0.000 0.978 82 T CA -0.392 61.305 62.100 -0.672 0.000 0.999 82 T CB -0.667 67.956 68.868 -0.410 0.000 1.204 82 T HN 0.046 nan 8.240 nan 0.000 0.476 83 H N 1.089 119.811 119.070 -0.580 0.000 2.934 83 H HA 0.419 4.975 4.556 0.001 0.000 0.273 83 H C -0.192 174.911 175.328 -0.376 0.000 1.121 83 H CA -1.542 54.259 56.048 -0.412 0.000 1.451 83 H CB -0.241 29.413 29.762 -0.180 0.000 1.469 83 H HN 0.364 nan 8.280 nan 0.000 0.476 84 F N 5.459 125.243 119.950 -0.277 0.000 2.697 84 F HA 0.161 4.688 4.527 0.001 0.000 0.297 84 F C -0.153 175.402 175.800 -0.408 0.000 1.203 84 F CA -0.117 57.716 58.000 -0.279 0.000 1.421 84 F CB -0.104 38.765 39.000 -0.219 0.000 1.033 84 F HN 0.279 nan 8.300 nan 0.000 0.512 85 L N 0.203 121.181 121.223 -0.409 0.000 2.385 85 L HA 0.285 4.626 4.340 0.001 0.000 0.273 85 L C 0.990 177.777 176.870 -0.139 0.000 0.990 85 L CA -0.819 53.842 54.840 -0.299 0.000 0.821 85 L CB 1.940 43.797 42.059 -0.337 0.000 1.279 85 L HN -0.059 nan 8.230 nan 0.000 0.412 86 Q N 0.373 120.125 119.800 -0.080 0.000 2.061 86 Q HA -0.030 4.310 4.340 0.001 0.000 0.204 86 Q C 0.453 176.470 176.000 0.030 0.000 0.984 86 Q CA 1.252 57.053 55.803 -0.003 0.000 0.846 86 Q CB 0.113 28.849 28.738 -0.003 0.000 0.902 86 Q HN 0.675 nan 8.270 nan 0.000 0.421 87 T N 0.562 115.125 114.554 0.014 0.000 2.889 87 T HA 0.406 4.756 4.350 0.001 0.000 0.315 87 T C -2.646 172.076 174.700 0.037 0.000 1.291 87 T CA -1.245 60.882 62.100 0.046 0.000 1.028 87 T CB 2.077 70.964 68.868 0.031 0.000 1.235 87 T HN -0.054 nan 8.240 nan 0.000 0.491 88 P HA 0.485 nan 4.420 nan 0.000 0.276 88 P C -2.801 174.601 177.300 0.170 0.000 1.252 88 P CA -1.494 61.659 63.100 0.089 0.000 0.802 88 P CB -0.216 31.521 31.700 0.062 0.000 1.035 89 P HA 0.098 nan 4.420 nan 0.000 0.274 89 P C 0.242 177.442 177.300 -0.167 0.000 1.237 89 P CA -0.184 62.912 63.100 -0.008 0.000 0.793 89 P CB 0.557 32.256 31.700 -0.002 0.000 0.977 90 A N 1.913 124.411 122.820 -0.537 0.000 2.016 90 A HA 0.045 4.366 4.320 0.001 0.000 0.217 90 A C 2.182 179.630 177.584 -0.227 0.000 1.162 90 A CA 1.563 53.288 52.037 -0.521 0.000 0.662 90 A CB -1.422 17.117 19.000 -0.768 0.000 0.812 90 A HN 0.574 nan 8.150 nan 0.000 0.450 91 A N 0.875 123.588 122.820 -0.179 0.000 1.865 91 A HA -0.075 4.245 4.320 0.001 0.000 0.217 91 A C 0.283 177.814 177.584 -0.088 0.000 1.191 91 A CA 1.953 53.914 52.037 -0.128 0.000 0.623 91 A CB -1.749 17.175 19.000 -0.126 0.000 0.826 91 A HN 0.437 nan 8.150 nan 0.000 0.444 92 P HA -0.184 nan 4.420 nan 0.000 0.214 92 P C 1.696 178.975 177.300 -0.036 0.000 1.163 92 P CA 1.595 64.673 63.100 -0.037 0.000 0.889 92 P CB -0.232 31.458 31.700 -0.017 0.000 0.790 93 M N -1.287 118.291 119.600 -0.036 0.000 2.106 93 M HA -0.175 4.305 4.480 0.001 0.000 0.259 93 M C 1.953 178.233 176.300 -0.034 0.000 1.068 93 M CA 1.708 56.992 55.300 -0.025 0.000 1.100 93 M CB -0.919 31.674 32.600 -0.012 0.000 1.351 93 M HN -0.209 nan 8.290 nan 0.000 0.404 94 V N -0.290 119.593 119.914 -0.053 0.000 2.358 94 V HA -0.222 3.898 4.120 0.001 0.000 0.246 94 V C 2.520 178.586 176.094 -0.048 0.000 1.047 94 V CA 1.862 64.129 62.300 -0.054 0.000 1.035 94 V CB -1.176 30.605 31.823 -0.069 0.000 0.658 94 V HN 0.541 nan 8.190 nan 0.000 0.452 95 A N 0.104 122.894 122.820 -0.050 0.000 1.908 95 A HA -0.165 4.155 4.320 0.001 0.000 0.218 95 A C 2.429 179.994 177.584 -0.031 0.000 1.181 95 A CA 2.269 54.281 52.037 -0.042 0.000 0.627 95 A CB -0.825 18.149 19.000 -0.043 0.000 0.818 95 A HN 0.566 nan 8.150 nan 0.000 0.445 96 A N 0.387 123.191 122.820 -0.027 0.000 1.845 96 A HA -0.128 4.192 4.320 0.001 0.000 0.215 96 A C 2.520 180.092 177.584 -0.020 0.000 1.195 96 A CA 2.634 54.659 52.037 -0.020 0.000 0.616 96 A CB -1.168 17.823 19.000 -0.015 0.000 0.832 96 A HN 1.041 nan 8.150 nan 0.000 0.443 97 S N -0.152 115.535 115.700 -0.023 0.000 2.447 97 S HA -0.011 4.460 4.470 0.001 0.000 0.233 97 S C 1.681 176.265 174.600 -0.026 0.000 1.006 97 S CA 1.285 59.471 58.200 -0.024 0.000 0.957 97 S CB -0.589 62.595 63.200 -0.026 0.000 0.773 97 S HN 0.401 nan 8.310 nan 0.000 0.507 98 L N 0.969 122.174 121.223 -0.029 0.000 2.376 98 L HA 0.176 4.517 4.340 0.001 0.000 0.219 98 L C 2.033 178.890 176.870 -0.022 0.000 1.133 98 L CA 0.745 55.568 54.840 -0.028 0.000 0.816 98 L CB -0.520 41.521 42.059 -0.031 0.000 0.933 98 L HN 0.654 nan 8.230 nan 0.000 0.449 99 G N -0.863 107.926 108.800 -0.020 0.000 2.184 99 G HA2 -0.172 3.789 3.960 0.001 0.000 0.206 99 G HA3 -0.172 3.789 3.960 0.001 0.000 0.206 99 G C 0.291 175.182 174.900 -0.015 0.000 0.995 99 G CA -0.140 44.951 45.100 -0.016 0.000 0.651 99 G HN 0.412 nan 8.290 nan 0.000 0.511 100 A N 0.836 123.646 122.820 -0.018 0.000 3.204 100 A HA 0.664 4.984 4.320 0.001 0.000 0.327 100 A C 1.209 178.782 177.584 -0.018 0.000 0.998 100 A CA 0.716 52.743 52.037 -0.017 0.000 0.891 100 A CB -0.026 18.962 19.000 -0.019 0.000 1.061 100 A HN 0.750 nan 8.150 nan 0.000 0.478 101 K N -0.182 120.210 120.400 -0.015 0.000 2.280 101 K HA -0.055 4.265 4.320 0.001 0.000 0.202 101 K C 1.216 177.809 176.600 -0.012 0.000 1.047 101 K CA 1.712 57.991 56.287 -0.013 0.000 0.942 101 K CB -0.026 32.468 32.500 -0.010 0.000 0.739 101 K HN 0.426 nan 8.250 nan 0.000 0.457 102 G N 2.355 111.149 108.800 -0.010 0.000 2.939 102 G HA2 0.118 4.079 3.960 0.001 0.000 0.210 102 G HA3 0.118 4.079 3.960 0.001 0.000 0.210 102 G C 0.716 175.612 174.900 -0.008 0.000 1.160 102 G CA -0.253 44.843 45.100 -0.007 0.000 0.770 102 G HN 0.444 nan 8.290 nan 0.000 0.543 103 I N -0.115 120.447 120.570 -0.014 0.000 2.638 103 I HA 0.562 4.732 4.170 0.001 0.000 0.286 103 I C 0.635 176.742 176.117 -0.016 0.000 1.088 103 I CA -1.315 59.975 61.300 -0.016 0.000 1.397 103 I CB 0.899 38.884 38.000 -0.025 0.000 1.414 103 I HN -0.029 nan 8.210 nan 0.000 0.566 104 L N 4.154 125.371 121.223 -0.009 0.000 2.479 104 L HA 0.860 5.201 4.340 0.001 0.000 0.270 104 L C 0.305 177.159 176.870 -0.026 0.000 1.236 104 L CA 0.633 55.477 54.840 0.006 0.000 0.823 104 L CB -0.227 41.849 42.059 0.029 0.000 1.098 104 L HN 1.080 nan 8.230 nan 0.000 0.500 105 G N 0.602 109.406 108.800 0.006 0.000 2.328 105 G HA2 0.486 4.446 3.960 0.001 0.000 0.299 105 G HA3 0.486 4.446 3.960 0.001 0.000 0.299 105 G C -1.476 173.442 174.900 0.030 0.000 1.435 105 G CA -0.403 44.628 45.100 -0.115 0.000 0.865 105 G HN 1.388 nan 8.290 nan 0.000 0.601 106 F N -1.671 118.253 119.950 -0.044 0.000 2.741 106 F HA 0.760 5.287 4.527 0.000 0.000 0.313 106 F C -1.559 174.205 175.800 -0.060 0.000 1.153 106 F CA -1.439 56.532 58.000 -0.048 0.000 0.931 106 F CB 1.056 40.033 39.000 -0.039 0.000 1.335 106 F HN 0.346 nan 8.300 nan 0.000 0.460 107 D N 2.011 122.538 120.400 0.211 0.000 2.232 107 D HA 0.495 5.135 4.640 0.001 0.000 0.242 107 D C -1.100 175.339 176.300 0.232 0.000 1.093 107 D CA 0.052 54.118 54.000 0.110 0.000 0.845 107 D CB 2.033 42.842 40.800 0.014 0.000 1.124 107 D HN 0.756 nan 8.370 nan 0.000 0.467 108 L N 1.710 123.043 121.223 0.184 0.000 2.325 108 L HA 0.512 4.852 4.340 0.001 0.000 0.281 108 L C -0.819 176.095 176.870 0.073 0.000 1.004 108 L CA -0.361 54.582 54.840 0.172 0.000 0.823 108 L CB 1.354 43.564 42.059 0.253 0.000 1.236 108 L HN 0.270 nan 8.230 nan 0.000 0.415 109 S N 3.709 119.425 115.700 0.027 0.000 2.605 109 S HA 0.811 5.282 4.470 0.001 0.000 0.308 109 S C -0.138 174.444 174.600 -0.029 0.000 1.113 109 S CA 0.136 58.342 58.200 0.010 0.000 1.049 109 S CB 1.628 64.833 63.200 0.009 0.000 1.001 109 S HN 0.787 nan 8.310 nan 0.000 0.480 110 A N 3.541 126.357 122.820 -0.006 0.000 2.602 110 A HA 0.677 4.997 4.320 0.001 0.000 0.238 110 A C 0.895 178.500 177.584 0.035 0.000 0.863 110 A CA 0.178 52.199 52.037 -0.026 0.000 1.148 110 A CB -0.613 18.342 19.000 -0.074 0.000 1.227 110 A HN 2.026 nan 8.150 nan 0.000 0.460 111 G N -0.784 108.025 108.800 0.016 0.000 2.641 111 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 111 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 111 G C 1.066 175.978 174.900 0.019 0.000 1.315 111 G CA -0.116 44.989 45.100 0.009 0.000 0.907 111 G HN 0.978 nan 8.290 nan 0.000 0.572 112 C N 0.593 119.866 119.300 -0.045 0.000 2.403 112 C HA 0.117 4.577 4.460 0.001 0.000 0.282 112 C C 3.277 178.216 174.990 -0.084 0.000 1.297 112 C CA 2.049 60.963 59.018 -0.172 0.000 1.785 112 C CB -1.717 25.629 27.740 -0.658 0.000 1.963 112 C HN 1.435 nan 8.230 nan 0.000 0.507 113 A N 0.464 123.310 122.820 0.043 0.000 2.252 113 A HA 0.336 4.656 4.320 0.001 0.000 0.207 113 A C 2.153 179.904 177.584 0.278 0.000 1.194 113 A CA 1.028 53.169 52.037 0.173 0.000 0.809 113 A CB -0.664 18.494 19.000 0.264 0.000 0.814 113 A HN 0.564 nan 8.150 nan 0.000 0.482 114 G N -0.962 107.978 108.800 0.232 0.000 2.448 114 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 114 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 114 G C 1.250 176.306 174.900 0.261 0.000 1.127 114 G CA 1.076 46.323 45.100 0.245 0.000 0.766 114 G HN 0.532 nan 8.290 nan 0.000 0.552 115 F N 1.990 122.008 119.950 0.114 0.000 2.128 115 F HA 0.135 4.663 4.527 0.001 0.000 0.295 115 F C 2.622 178.469 175.800 0.077 0.000 1.100 115 F CA 1.423 59.474 58.000 0.085 0.000 1.260 115 F CB -0.360 38.680 39.000 0.067 0.000 1.009 115 F HN 0.118 nan 8.300 nan 0.000 0.476 116 G N -0.787 108.150 108.800 0.229 0.000 2.469 116 G HA2 -0.338 3.622 3.960 0.001 0.000 0.219 116 G HA3 -0.338 3.622 3.960 0.001 0.000 0.219 116 G C 1.411 176.268 174.900 -0.071 0.000 1.150 116 G CA 1.322 46.454 45.100 0.052 0.000 0.763 116 G HN 0.433 nan 8.290 nan 0.000 0.561 117 Y N 0.967 121.281 120.300 0.024 0.000 2.220 117 Y HA 0.144 4.694 4.550 0.000 0.000 0.291 117 Y C 3.084 178.970 175.900 -0.024 0.000 1.129 117 Y CA 0.887 58.991 58.100 0.006 0.000 1.161 117 Y CB -0.305 38.167 38.460 0.020 0.000 0.997 117 Y HN 0.268 nan 8.280 nan 0.000 0.522 118 A N -0.671 122.196 122.820 0.079 0.000 1.970 118 A HA -0.079 4.241 4.320 0.001 0.000 0.216 118 A C 2.083 179.553 177.584 -0.189 0.000 1.170 118 A CA 1.138 53.151 52.037 -0.040 0.000 0.645 118 A CB -0.863 18.079 19.000 -0.096 0.000 0.816 118 A HN 0.393 nan 8.150 nan 0.000 0.447 119 L N 0.338 121.346 121.223 -0.358 0.000 2.056 119 L HA 0.031 4.371 4.340 0.001 0.000 0.207 119 L C 2.287 179.078 176.870 -0.132 0.000 1.078 119 L CA 2.361 56.996 54.840 -0.341 0.000 0.749 119 L CB -1.254 40.533 42.059 -0.453 0.000 0.901 119 L HN 0.266 nan 8.230 nan 0.000 0.433 120 G N -0.826 107.930 108.800 -0.074 0.000 2.440 120 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 120 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 120 G C 1.592 176.504 174.900 0.020 0.000 1.154 120 G CA 0.935 46.027 45.100 -0.013 0.000 0.767 120 G HN 0.660 nan 8.290 nan 0.000 0.552 121 A N 1.044 123.894 122.820 0.050 0.000 1.930 121 A HA 0.318 4.638 4.320 0.001 0.000 0.217 121 A C 2.811 180.431 177.584 0.060 0.000 1.175 121 A CA 2.154 54.247 52.037 0.093 0.000 0.627 121 A CB -0.745 18.371 19.000 0.194 0.000 0.815 121 A HN 0.756 nan 8.150 nan 0.000 0.443 122 A N 0.120 122.941 122.820 0.002 0.000 1.845 122 A HA 0.124 4.445 4.320 0.001 0.000 0.215 122 A C 2.566 180.144 177.584 -0.010 0.000 1.195 122 A CA 2.371 54.393 52.037 -0.025 0.000 0.616 122 A CB -1.290 17.664 19.000 -0.076 0.000 0.832 122 A HN 1.134 nan 8.150 nan 0.000 0.443 123 A N -0.002 122.809 122.820 -0.015 0.000 1.884 123 A HA -0.283 4.038 4.320 0.001 0.000 0.219 123 A C 1.818 179.407 177.584 0.009 0.000 1.197 123 A CA 2.212 54.247 52.037 -0.003 0.000 0.637 123 A CB -0.834 18.164 19.000 -0.003 0.000 0.827 123 A HN 0.501 nan 8.150 nan 0.000 0.450 124 D N -1.024 119.386 120.400 0.017 0.000 2.117 124 D HA -0.144 4.496 4.640 0.001 0.000 0.197 124 D C 1.924 178.239 176.300 0.025 0.000 0.987 124 D CA 1.458 55.472 54.000 0.023 0.000 0.829 124 D CB -0.333 40.485 40.800 0.031 0.000 0.961 124 D HN 0.534 nan 8.370 nan 0.000 0.460 125 M N 0.017 119.636 119.600 0.032 0.000 2.132 125 M HA -0.113 4.368 4.480 0.001 0.000 0.263 125 M C 1.989 178.301 176.300 0.020 0.000 1.065 125 M CA 1.124 56.444 55.300 0.034 0.000 1.122 125 M CB 0.082 32.714 32.600 0.053 0.000 1.365 125 M HN -0.067 nan 8.290 nan 0.000 0.411 126 I N -0.299 120.278 120.570 0.012 0.000 2.202 126 I HA -0.290 3.880 4.170 0.001 0.000 0.242 126 I C 2.409 178.531 176.117 0.008 0.000 1.091 126 I CA 1.240 62.544 61.300 0.006 0.000 1.368 126 I CB -0.417 37.584 38.000 0.000 0.000 1.058 126 I HN 0.250 nan 8.210 nan 0.000 0.410 127 R N 0.627 121.133 120.500 0.009 0.000 2.120 127 R HA -0.097 4.243 4.340 0.001 0.000 0.234 127 R C 2.345 178.651 176.300 0.011 0.000 1.123 127 R CA 1.341 57.447 56.100 0.010 0.000 0.975 127 R CB -0.671 29.636 30.300 0.011 0.000 0.866 127 R HN 0.456 nan 8.270 nan 0.000 0.446 128 G N -0.432 108.376 108.800 0.013 0.000 2.443 128 G HA2 -0.049 3.911 3.960 0.001 0.000 0.219 128 G HA3 -0.049 3.911 3.960 0.001 0.000 0.219 128 G C 0.987 175.894 174.900 0.012 0.000 1.131 128 G CA 0.847 45.955 45.100 0.013 0.000 0.775 128 G HN 0.509 nan 8.290 nan 0.000 0.547 129 G N -1.497 107.309 108.800 0.011 0.000 2.179 129 G HA2 -0.084 3.876 3.960 0.001 0.000 0.220 129 G HA3 -0.084 3.876 3.960 0.001 0.000 0.220 129 G C 1.189 176.095 174.900 0.010 0.000 0.990 129 G CA 0.576 45.681 45.100 0.009 0.000 0.646 129 G HN 1.091 nan 8.290 nan 0.000 0.517 130 G N -0.295 108.514 108.800 0.014 0.000 2.650 130 G HA2 0.600 4.561 3.960 0.001 0.000 0.214 130 G HA3 0.600 4.561 3.960 0.001 0.000 0.214 130 G C 0.610 175.518 174.900 0.014 0.000 1.136 130 G CA 1.957 47.068 45.100 0.018 0.000 0.789 130 G HN 1.914 nan 8.290 nan 0.000 0.536 131 A N -2.224 120.602 122.820 0.009 0.000 2.597 131 A HA 0.748 5.068 4.320 0.001 0.000 0.292 131 A C 0.300 177.885 177.584 0.000 0.000 1.057 131 A CA 0.364 52.403 52.037 0.003 0.000 0.674 131 A CB 0.466 19.465 19.000 -0.002 0.000 1.278 131 A HN 0.754 nan 8.150 nan 0.000 0.416 132 A N -0.007 122.812 122.820 -0.003 0.000 1.963 132 A HA 0.584 4.904 4.320 0.001 0.000 0.207 132 A C 0.816 178.397 177.584 -0.005 0.000 1.243 132 A CA 1.679 53.715 52.037 -0.002 0.000 0.728 132 A CB 0.067 19.066 19.000 -0.001 0.000 0.895 132 A HN 1.146 nan 8.150 nan 0.000 0.467 133 T N 0.123 114.671 114.554 -0.009 0.000 2.893 133 T HA 0.691 5.041 4.350 0.001 0.000 0.293 133 T C -0.767 173.920 174.700 -0.021 0.000 1.027 133 T CA -0.157 61.936 62.100 -0.012 0.000 0.988 133 T CB 1.585 70.448 68.868 -0.009 0.000 1.043 133 T HN 0.244 nan 8.240 nan 0.000 0.461 134 M N 2.488 122.071 119.600 -0.028 0.000 2.484 134 M HA 0.475 4.956 4.480 0.001 0.000 0.289 134 M C -1.502 174.767 176.300 -0.051 0.000 1.206 134 M CA -0.782 54.490 55.300 -0.047 0.000 0.892 134 M CB 2.610 35.175 32.600 -0.059 0.000 1.712 134 M HN 0.353 nan 8.290 nan 0.000 0.462 135 L N 2.511 123.694 121.223 -0.067 0.000 2.275 135 L HA 0.588 4.928 4.340 0.001 0.000 0.288 135 L C -0.944 175.867 176.870 -0.099 0.000 1.046 135 L CA -0.732 54.071 54.840 -0.063 0.000 0.805 135 L CB 1.395 43.419 42.059 -0.058 0.000 1.193 135 L HN 0.373 nan 8.230 nan 0.000 0.426 136 V N 4.863 124.729 119.914 -0.080 0.000 2.376 136 V HA 0.363 4.484 4.120 0.001 0.000 0.287 136 V C -0.427 175.668 176.094 0.001 0.000 1.015 136 V CA -0.601 61.626 62.300 -0.121 0.000 0.834 136 V CB 2.141 33.813 31.823 -0.251 0.000 1.001 136 V HN 0.450 nan 8.190 nan 0.000 0.428 137 V N 4.907 124.828 119.914 0.011 0.000 2.495 137 V HA 0.910 5.030 4.120 0.001 0.000 0.298 137 V C 0.399 176.576 176.094 0.138 0.000 1.031 137 V CA 0.037 62.392 62.300 0.093 0.000 0.871 137 V CB 1.770 33.611 31.823 0.030 0.000 0.988 137 V HN 0.898 nan 8.190 nan 0.000 0.432 138 G N 3.506 112.443 108.800 0.228 0.000 2.335 138 G HA2 0.583 4.544 3.960 0.001 0.000 0.316 138 G HA3 0.583 4.544 3.960 0.001 0.000 0.316 138 G C -0.457 174.512 174.900 0.116 0.000 1.129 138 G CA -0.155 45.067 45.100 0.203 0.000 0.899 138 G HN 0.997 nan 8.290 nan 0.000 0.448 139 T N 0.586 115.191 114.554 0.086 0.000 2.933 139 T HA 0.622 4.973 4.350 0.001 0.000 0.305 139 T C -1.604 173.129 174.700 0.055 0.000 1.092 139 T CA -0.570 61.573 62.100 0.071 0.000 1.008 139 T CB 2.185 71.084 68.868 0.052 0.000 1.102 139 T HN 0.472 nan 8.240 nan 0.000 0.469 140 E N 2.072 122.312 120.200 0.068 0.000 2.349 140 E HA 0.344 4.694 4.350 0.001 0.000 0.290 140 E C -1.526 175.123 176.600 0.082 0.000 0.901 140 E CA -0.463 55.970 56.400 0.055 0.000 0.800 140 E CB 1.422 31.167 29.700 0.076 0.000 1.303 140 E HN 0.560 nan 8.360 nan 0.000 0.397 141 K N 5.088 125.529 120.400 0.069 0.000 2.300 141 K HA 0.331 4.651 4.320 0.001 0.000 0.264 141 K C -0.040 176.670 176.600 0.183 0.000 1.083 141 K CA -0.085 56.285 56.287 0.139 0.000 0.958 141 K CB 0.260 32.882 32.500 0.202 0.000 1.318 141 K HN 0.589 nan 8.250 nan 0.000 0.448 142 L N 2.030 123.328 121.223 0.124 0.000 2.463 142 L HA -0.012 4.328 4.340 0.001 0.000 0.219 142 L C 1.775 178.658 176.870 0.023 0.000 1.088 142 L CA 0.282 55.188 54.840 0.109 0.000 0.849 142 L CB 0.176 42.313 42.059 0.129 0.000 1.012 142 L HN 0.599 nan 8.230 nan 0.000 0.468 143 S N 1.102 116.712 115.700 -0.151 0.000 2.368 143 S HA -0.169 4.302 4.470 0.001 0.000 0.226 143 S C -0.663 173.799 174.600 -0.231 0.000 1.044 143 S CA 1.526 59.441 58.200 -0.476 0.000 1.062 143 S CB -1.788 60.897 63.200 -0.859 0.000 0.931 143 S HN 0.307 nan 8.310 nan 0.000 0.440 144 P HA 0.014 nan 4.420 nan 0.000 0.234 144 P C 1.226 178.508 177.300 -0.030 0.000 1.167 144 P CA 1.197 64.232 63.100 -0.109 0.000 0.763 144 P CB -0.368 31.202 31.700 -0.216 0.000 0.835 145 T N -4.732 109.846 114.554 0.039 0.000 3.069 145 T HA 0.208 4.558 4.350 0.001 0.000 0.252 145 T C 0.604 175.439 174.700 0.223 0.000 1.053 145 T CA -0.122 62.051 62.100 0.121 0.000 0.964 145 T CB -0.497 68.434 68.868 0.104 0.000 1.005 145 T HN -0.066 nan 8.240 nan 0.000 0.532 146 I N 2.849 123.493 120.570 0.123 0.000 2.371 146 I HA 0.280 4.451 4.170 0.001 0.000 0.290 146 I C -0.200 175.810 176.117 -0.179 0.000 1.028 146 I CA -0.651 60.673 61.300 0.040 0.000 1.345 146 I CB 0.861 38.885 38.000 0.040 0.000 1.407 146 I HN 0.076 nan 8.210 nan 0.000 0.501 147 D N 7.358 127.473 120.400 -0.475 0.000 2.365 147 D HA 0.120 4.761 4.640 0.001 0.000 0.237 147 D C 0.905 176.947 176.300 -0.430 0.000 1.190 147 D CA -0.269 53.167 54.000 -0.939 0.000 0.867 147 D CB 0.892 41.050 40.800 -1.070 0.000 1.050 147 D HN 0.328 nan 8.370 nan 0.000 0.491 148 M N 3.103 122.456 119.600 -0.413 0.000 2.629 148 M HA -0.125 4.356 4.480 0.001 0.000 0.257 148 M C 0.421 176.481 176.300 -0.399 0.000 1.071 148 M CA 0.838 55.927 55.300 -0.352 0.000 1.077 148 M CB -0.588 31.789 32.600 -0.373 0.000 1.423 148 M HN 0.563 nan 8.290 nan 0.000 0.508 149 Y N -1.074 119.140 120.300 -0.144 0.000 2.457 149 Y HA 0.122 4.672 4.550 0.001 0.000 0.263 149 Y C 0.944 176.793 175.900 -0.084 0.000 1.164 149 Y CA -0.582 57.461 58.100 -0.094 0.000 1.274 149 Y CB 0.233 38.638 38.460 -0.091 0.000 1.097 149 Y HN 0.112 nan 8.280 nan 0.000 0.523 150 D N 1.742 122.138 120.400 -0.007 0.000 2.374 150 D HA 0.026 4.666 4.640 0.001 0.000 0.240 150 D C 0.633 176.937 176.300 0.006 0.000 1.229 150 D CA -0.036 53.953 54.000 -0.017 0.000 0.895 150 D CB 0.606 41.363 40.800 -0.072 0.000 1.046 150 D HN 0.384 nan 8.370 nan 0.000 0.498 151 R N 2.088 122.620 120.500 0.054 0.000 2.341 151 R HA -0.048 4.292 4.340 0.001 0.000 0.213 151 R C 1.702 178.130 176.300 0.213 0.000 1.082 151 R CA 0.833 57.000 56.100 0.112 0.000 1.017 151 R CB 0.174 30.506 30.300 0.053 0.000 0.860 151 R HN 0.340 nan 8.270 nan 0.000 0.473 152 G N 0.825 109.673 108.800 0.080 0.000 2.850 152 G HA2 -0.113 3.847 3.960 0.001 0.000 0.211 152 G HA3 -0.113 3.847 3.960 0.001 0.000 0.211 152 G C 0.822 175.558 174.900 -0.273 0.000 1.124 152 G CA -0.006 45.137 45.100 0.071 0.000 0.769 152 G HN 0.406 nan 8.290 nan 0.000 0.535 153 N N -0.513 117.918 118.700 -0.449 0.000 2.011 153 N HA -0.062 4.678 4.740 0.001 0.000 0.228 153 N C 1.745 176.906 175.510 -0.582 0.000 1.378 153 N CA 0.679 53.388 53.050 -0.569 0.000 0.852 153 N CB -0.949 37.492 38.487 -0.077 0.000 1.111 153 N HN 0.213 nan 8.380 nan 0.000 0.497 154 C N 0.493 119.520 119.300 -0.455 0.000 2.425 154 C HA 0.118 4.579 4.460 0.001 0.000 0.277 154 C C 2.041 176.962 174.990 -0.116 0.000 1.280 154 C CA 0.344 59.261 59.018 -0.168 0.000 1.744 154 C CB -2.049 25.659 27.740 -0.054 0.000 1.989 154 C HN 0.359 nan 8.230 nan 0.000 0.491 155 F N 0.070 120.035 119.950 0.024 0.000 2.795 155 F HA 0.446 4.974 4.527 0.001 0.000 0.303 155 F C 1.493 177.264 175.800 -0.048 0.000 1.186 155 F CA -0.372 57.635 58.000 0.012 0.000 1.415 155 F CB -1.055 37.968 39.000 0.039 0.000 1.106 155 F HN 0.178 nan 8.300 nan 0.000 0.558 156 I N -1.193 119.204 120.570 -0.289 0.000 3.132 156 I HA 0.135 4.305 4.170 0.001 0.000 0.255 156 I C 0.423 176.341 176.117 -0.331 0.000 1.118 156 I CA -0.032 61.010 61.300 -0.430 0.000 1.463 156 I CB 0.028 37.467 38.000 -0.936 0.000 1.356 156 I HN -0.148 nan 8.210 nan 0.000 0.463 157 F N 1.206 121.196 119.950 0.067 0.000 2.389 157 F HA 0.576 5.104 4.527 0.000 0.000 0.337 157 F C 0.514 176.425 175.800 0.184 0.000 1.112 157 F CA -0.483 57.578 58.000 0.100 0.000 1.192 157 F CB 0.757 39.800 39.000 0.072 0.000 1.185 157 F HN -0.003 nan 8.300 nan 0.000 0.552 158 A N 0.990 124.027 122.820 0.360 0.000 2.733 158 A HA 0.719 5.039 4.320 0.001 0.000 0.299 158 A C -1.719 176.015 177.584 0.250 0.000 1.252 158 A CA -0.784 51.461 52.037 0.347 0.000 0.677 158 A CB 1.156 20.312 19.000 0.259 0.000 1.361 158 A HN 0.554 nan 8.150 nan 0.000 0.528 159 D N -1.208 119.332 120.400 0.233 0.000 2.419 159 D HA 0.728 5.369 4.640 0.001 0.000 0.234 159 D C -0.077 176.293 176.300 0.116 0.000 1.014 159 D CA 0.779 54.881 54.000 0.169 0.000 0.919 159 D CB 1.838 42.747 40.800 0.181 0.000 1.366 159 D HN 1.406 nan 8.370 nan 0.000 0.490 160 G N -1.009 107.857 108.800 0.110 0.000 2.350 160 G HA2 0.599 4.559 3.960 0.001 0.000 0.305 160 G HA3 0.599 4.559 3.960 0.001 0.000 0.305 160 G C -1.991 172.984 174.900 0.125 0.000 1.479 160 G CA -0.237 44.918 45.100 0.091 0.000 0.949 160 G HN 0.628 nan 8.290 nan 0.000 0.651 161 A N -0.696 122.217 122.820 0.155 0.000 2.437 161 A HA 1.048 5.368 4.320 0.001 0.000 0.293 161 A C -0.181 177.477 177.584 0.123 0.000 1.038 161 A CA 0.392 52.514 52.037 0.142 0.000 0.708 161 A CB 1.403 20.501 19.000 0.163 0.000 1.251 161 A HN 2.530 nan 8.150 nan 0.000 0.409 162 A N 1.389 124.259 122.820 0.083 0.000 2.359 162 A HA 0.890 5.210 4.320 0.001 0.000 0.303 162 A C -0.133 177.512 177.584 0.101 0.000 1.066 162 A CA 0.136 52.213 52.037 0.066 0.000 0.730 162 A CB 1.178 20.181 19.000 0.004 0.000 1.211 162 A HN 2.356 nan 8.150 nan 0.000 0.439 163 A N 1.471 124.352 122.820 0.102 0.000 2.337 163 A HA 0.838 5.158 4.320 0.001 0.000 0.331 163 A C -0.007 177.658 177.584 0.134 0.000 1.137 163 A CA -0.177 51.936 52.037 0.127 0.000 0.807 163 A CB 1.122 20.164 19.000 0.069 0.000 1.250 163 A HN 2.135 nan 8.150 nan 0.000 0.468 164 V N -0.613 119.403 119.914 0.170 0.000 2.919 164 V HA 0.833 4.954 4.120 0.001 0.000 0.316 164 V C -0.452 175.680 176.094 0.063 0.000 1.077 164 V CA -0.798 61.583 62.300 0.136 0.000 0.977 164 V CB 1.487 33.445 31.823 0.224 0.000 1.039 164 V HN 0.613 nan 8.190 nan 0.000 0.441 165 V N 3.501 123.442 119.914 0.046 0.000 2.347 165 V HA 0.493 4.613 4.120 0.001 0.000 0.280 165 V C -0.043 176.060 176.094 0.016 0.000 1.021 165 V CA -0.314 61.997 62.300 0.019 0.000 0.847 165 V CB 1.429 33.261 31.823 0.015 0.000 0.990 165 V HN 0.791 nan 8.190 nan 0.000 0.444 166 V N 4.221 124.133 119.914 -0.003 0.000 2.483 166 V HA 1.009 5.130 4.120 0.001 0.000 0.295 166 V C 0.606 176.697 176.094 -0.006 0.000 1.035 166 V CA 0.035 62.332 62.300 -0.005 0.000 0.896 166 V CB 1.248 33.058 31.823 -0.023 0.000 0.986 166 V HN 1.027 nan 8.190 nan 0.000 0.447 167 G N 2.386 111.186 108.800 0.000 0.000 2.548 167 G HA2 0.467 4.427 3.960 0.001 0.000 0.301 167 G HA3 0.467 4.427 3.960 0.001 0.000 0.301 167 G C -1.326 173.576 174.900 0.004 0.000 1.349 167 G CA -0.668 44.433 45.100 0.000 0.000 0.792 167 G HN 0.687 nan 8.290 nan 0.000 0.481 168 E N -0.365 119.838 120.200 0.004 0.000 2.392 168 E HA 0.463 4.813 4.350 0.001 0.000 0.264 168 E C 0.026 176.630 176.600 0.007 0.000 1.024 168 E CA 0.214 56.617 56.400 0.006 0.000 0.903 168 E CB 0.536 30.239 29.700 0.005 0.000 0.963 168 E HN 0.636 nan 8.360 nan 0.000 0.432 169 T N 1.127 115.687 114.554 0.009 0.000 2.903 169 T HA 0.355 4.705 4.350 0.001 0.000 0.299 169 T C -2.208 172.498 174.700 0.009 0.000 1.093 169 T CA -1.618 60.488 62.100 0.010 0.000 1.002 169 T CB 1.496 70.371 68.868 0.013 0.000 1.127 169 T HN 0.205 nan 8.240 nan 0.000 0.488 170 P HA 0.091 nan 4.420 nan 0.000 0.213 170 P C 0.693 177.999 177.300 0.009 0.000 1.170 170 P CA 1.400 64.505 63.100 0.008 0.000 0.898 170 P CB -0.248 31.457 31.700 0.008 0.000 0.787 171 F N -0.362 119.594 119.950 0.011 0.000 2.399 171 F HA 0.549 5.076 4.527 0.001 0.000 0.328 171 F C 0.845 176.652 175.800 0.013 0.000 1.084 171 F CA -1.325 56.681 58.000 0.011 0.000 1.053 171 F CB -0.550 38.457 39.000 0.012 0.000 1.209 171 F HN -0.138 nan 8.300 nan 0.000 0.502 172 Q N 1.774 121.582 119.800 0.013 0.000 2.274 172 Q HA 0.452 4.792 4.340 0.001 0.000 0.280 172 Q C 0.897 176.908 176.000 0.018 0.000 1.047 172 Q CA 1.012 56.824 55.803 0.015 0.000 0.907 172 Q CB 1.210 29.956 28.738 0.014 0.000 1.171 172 Q HN 1.010 nan 8.270 nan 0.000 0.381 173 G N 3.678 112.490 108.800 0.020 0.000 2.815 173 G HA2 0.244 4.205 3.960 0.001 0.000 0.215 173 G HA3 0.244 4.205 3.960 0.001 0.000 0.215 173 G C -0.105 174.814 174.900 0.031 0.000 1.054 173 G CA -0.135 44.980 45.100 0.025 0.000 0.832 173 G HN 0.556 nan 8.290 nan 0.000 0.557 174 I N 1.624 122.211 120.570 0.028 0.000 2.468 174 I HA 0.452 4.623 4.170 0.001 0.000 0.284 174 I C 0.761 176.894 176.117 0.027 0.000 1.038 174 I CA -0.988 60.331 61.300 0.031 0.000 1.083 174 I CB 1.975 39.990 38.000 0.026 0.000 1.223 174 I HN 0.041 nan 8.210 nan 0.000 0.443 175 G N 5.878 114.696 108.800 0.031 0.000 2.653 175 G HA2 0.423 4.383 3.960 0.001 0.000 0.265 175 G HA3 0.423 4.383 3.960 0.001 0.000 0.265 175 G C -2.627 172.287 174.900 0.024 0.000 1.237 175 G CA -1.030 44.086 45.100 0.027 0.000 0.946 175 G HN 0.300 nan 8.290 nan 0.000 0.522 176 P HA 0.158 nan 4.420 nan 0.000 0.266 176 P C 0.110 177.422 177.300 0.019 0.000 1.195 176 P CA 0.114 63.227 63.100 0.021 0.000 0.768 176 P CB 0.414 32.127 31.700 0.022 0.000 0.838 177 T N 1.968 116.528 114.554 0.011 0.000 2.870 177 T HA 0.200 4.550 4.350 0.001 0.000 0.300 177 T C 0.188 174.889 174.700 0.002 0.000 0.989 177 T CA -0.130 61.965 62.100 -0.008 0.000 1.139 177 T CB 0.103 68.952 68.868 -0.032 0.000 0.920 177 T HN 0.049 nan 8.240 nan 0.000 0.537 178 V N 3.026 122.948 119.914 0.012 0.000 2.350 178 V HA 0.741 4.861 4.120 0.001 0.000 0.285 178 V C 0.189 176.332 176.094 0.082 0.000 1.014 178 V CA -0.440 61.896 62.300 0.060 0.000 0.831 178 V CB 0.759 32.632 31.823 0.083 0.000 1.000 178 V HN 1.161 nan 8.190 nan 0.000 0.433 179 A N 3.835 126.679 122.820 0.040 0.000 2.552 179 A HA 1.095 5.416 4.320 0.001 0.000 0.288 179 A C -0.008 177.423 177.584 -0.254 0.000 1.193 179 A CA -0.182 51.750 52.037 -0.175 0.000 0.713 179 A CB 1.989 20.768 19.000 -0.368 0.000 1.305 179 A HN 1.726 nan 8.150 nan 0.000 0.424 180 G N -1.709 106.713 108.800 -0.631 0.000 2.356 180 G HA2 0.653 4.614 3.960 0.001 0.000 0.288 180 G HA3 0.653 4.614 3.960 0.001 0.000 0.288 180 G C -0.525 174.009 174.900 -0.609 0.000 1.302 180 G CA 0.780 45.596 45.100 -0.474 0.000 0.887 180 G HN 2.319 nan 8.290 nan 0.000 0.521 181 S N -1.623 114.025 115.700 -0.086 0.000 2.800 181 S HA 0.791 5.261 4.470 0.001 0.000 0.293 181 S C -1.836 172.909 174.600 0.242 0.000 1.209 181 S CA 0.164 58.425 58.200 0.101 0.000 0.884 181 S CB 2.430 65.644 63.200 0.024 0.000 1.244 181 S HN 1.362 nan 8.310 nan 0.000 0.540 182 D N -0.678 119.793 120.400 0.118 0.000 3.036 182 D HA 0.340 4.980 4.640 0.001 0.000 0.244 182 D C 0.869 177.147 176.300 -0.038 0.000 1.337 182 D CA 0.197 54.235 54.000 0.063 0.000 0.829 182 D CB 0.148 40.989 40.800 0.068 0.000 1.478 182 D HN 0.762 nan 8.370 nan 0.000 0.570 183 G N 0.876 109.667 108.800 -0.015 0.000 2.586 183 G HA2 -0.222 3.738 3.960 0.001 0.000 0.215 183 G HA3 -0.222 3.738 3.960 0.001 0.000 0.215 183 G C 1.266 176.147 174.900 -0.032 0.000 1.128 183 G CA 0.399 45.479 45.100 -0.033 0.000 0.774 183 G HN 0.323 nan 8.290 nan 0.000 0.543 184 E N 0.607 120.795 120.200 -0.020 0.000 2.110 184 E HA -0.098 4.252 4.350 0.001 0.000 0.193 184 E C 2.020 178.600 176.600 -0.034 0.000 0.988 184 E CA 0.826 57.218 56.400 -0.014 0.000 0.804 184 E CB -0.076 29.629 29.700 0.009 0.000 0.745 184 E HN 0.588 nan 8.360 nan 0.000 0.458 185 Q N -0.324 119.433 119.800 -0.073 0.000 2.212 185 Q HA 0.311 4.652 4.340 0.001 0.000 0.213 185 Q C 1.530 177.463 176.000 -0.111 0.000 0.874 185 Q CA 0.098 55.842 55.803 -0.099 0.000 0.965 185 Q CB 0.636 29.273 28.738 -0.169 0.000 1.074 185 Q HN 0.126 nan 8.270 nan 0.000 0.473 186 A N 1.258 124.027 122.820 -0.085 0.000 1.997 186 A HA -0.229 4.091 4.320 0.001 0.000 0.221 186 A C 1.405 178.949 177.584 -0.067 0.000 1.172 186 A CA 1.787 53.777 52.037 -0.079 0.000 0.645 186 A CB -0.111 18.855 19.000 -0.057 0.000 0.813 186 A HN 0.231 nan 8.150 nan 0.000 0.454 187 D N -0.911 119.458 120.400 -0.051 0.000 2.340 187 D HA 0.320 4.960 4.640 0.001 0.000 0.220 187 D C 1.869 178.153 176.300 -0.027 0.000 1.039 187 D CA 0.760 54.738 54.000 -0.037 0.000 0.866 187 D CB -0.001 40.784 40.800 -0.026 0.000 0.913 187 D HN 0.433 nan 8.370 nan 0.000 0.523 188 A N 0.164 122.961 122.820 -0.039 0.000 1.933 188 A HA -0.027 4.294 4.320 0.001 0.000 0.218 188 A C 1.041 178.632 177.584 0.012 0.000 1.175 188 A CA 0.796 52.823 52.037 -0.016 0.000 0.628 188 A CB 0.009 18.978 19.000 -0.051 0.000 0.814 188 A HN 0.231 nan 8.150 nan 0.000 0.444 189 I N -0.093 120.471 120.570 -0.009 0.000 2.468 189 I HA 0.414 4.585 4.170 0.001 0.000 0.285 189 I C -0.302 175.793 176.117 -0.036 0.000 1.039 189 I CA -0.611 60.695 61.300 0.009 0.000 1.074 189 I CB 1.694 39.717 38.000 0.038 0.000 1.228 189 I HN 0.458 nan 8.210 nan 0.000 0.436 190 R N 4.378 124.850 120.500 -0.046 0.000 2.734 190 R HA 0.461 4.801 4.340 0.001 0.000 0.271 190 R C -1.511 174.731 176.300 -0.096 0.000 1.021 190 R CA -1.009 55.049 56.100 -0.070 0.000 0.893 190 R CB 1.789 32.053 30.300 -0.059 0.000 1.244 190 R HN 0.540 nan 8.270 nan 0.000 0.464 191 Q N 1.578 121.300 119.800 -0.129 0.000 2.337 191 Q HA 0.055 4.396 4.340 0.001 0.000 0.255 191 Q C 0.029 175.918 176.000 -0.184 0.000 0.997 191 Q CA -0.332 55.354 55.803 -0.194 0.000 0.925 191 Q CB 1.171 29.736 28.738 -0.288 0.000 1.212 191 Q HN 0.710 nan 8.270 nan 0.000 0.436 192 D N 4.493 124.803 120.400 -0.150 0.000 2.104 192 D HA -0.170 4.471 4.640 0.001 0.000 0.194 192 D C 0.396 176.615 176.300 -0.135 0.000 0.994 192 D CA 1.330 55.267 54.000 -0.106 0.000 0.830 192 D CB -0.021 40.749 40.800 -0.051 0.000 0.959 192 D HN 0.484 nan 8.370 nan 0.000 0.452 193 I N 1.201 121.644 120.570 -0.212 0.000 2.441 193 I HA 0.197 4.368 4.170 0.001 0.000 0.295 193 I C -0.308 175.630 176.117 -0.298 0.000 0.994 193 I CA -1.254 59.927 61.300 -0.198 0.000 1.144 193 I CB 1.810 39.709 38.000 -0.168 0.000 1.314 193 I HN -0.054 nan 8.210 nan 0.000 0.445 194 D N 2.740 123.033 120.400 -0.180 0.000 2.344 194 D HA 0.061 4.701 4.640 0.001 0.000 0.244 194 D C 0.535 176.792 176.300 -0.072 0.000 1.134 194 D CA -0.380 53.512 54.000 -0.180 0.000 0.930 194 D CB 0.832 41.600 40.800 -0.055 0.000 1.175 194 D HN 0.480 nan 8.370 nan 0.000 0.437 195 W N 0.517 121.857 121.300 0.068 0.000 2.358 195 W HA -0.113 4.547 4.660 0.001 0.000 0.303 195 W C 1.861 178.456 176.519 0.128 0.000 1.208 195 W CA -0.348 57.074 57.345 0.127 0.000 1.274 195 W CB -0.149 29.364 29.460 0.088 0.000 1.138 195 W HN 0.373 nan 8.180 nan 0.000 0.515 196 I N 0.266 121.009 120.570 0.288 0.000 2.179 196 I HA -0.246 3.925 4.170 0.001 0.000 0.242 196 I C 2.219 178.403 176.117 0.111 0.000 1.088 196 I CA 1.727 63.122 61.300 0.158 0.000 1.357 196 I CB -1.777 36.283 38.000 0.102 0.000 1.051 196 I HN -0.025 nan 8.210 nan 0.000 0.409 197 T N 1.528 116.144 114.554 0.104 0.000 2.684 197 T HA -0.243 4.107 4.350 0.001 0.000 0.267 197 T C 1.781 176.544 174.700 0.106 0.000 1.036 197 T CA 1.666 63.811 62.100 0.076 0.000 1.148 197 T CB -0.683 68.217 68.868 0.054 0.000 0.863 197 T HN 0.265 nan 8.240 nan 0.000 0.436 198 F N 2.582 122.544 119.950 0.019 0.000 2.126 198 F HA -0.068 4.459 4.527 0.000 0.000 0.299 198 F C 2.417 178.252 175.800 0.059 0.000 1.096 198 F CA 0.954 58.973 58.000 0.031 0.000 1.255 198 F CB -0.851 38.177 39.000 0.048 0.000 0.997 198 F HN 0.154 nan 8.300 nan 0.000 0.479 199 A N -0.633 122.095 122.820 -0.153 0.000 2.125 199 A HA -0.179 4.141 4.320 0.001 0.000 0.219 199 A C 1.990 179.453 177.584 -0.201 0.000 1.156 199 A CA 1.535 53.417 52.037 -0.258 0.000 0.671 199 A CB -0.684 18.287 19.000 -0.049 0.000 0.794 199 A HN 0.542 nan 8.150 nan 0.000 0.459 200 Q N -1.305 118.421 119.800 -0.122 0.000 2.269 200 Q HA 0.042 4.382 4.340 0.001 0.000 0.201 200 Q C 1.624 177.561 176.000 -0.104 0.000 0.946 200 Q CA 1.486 57.238 55.803 -0.086 0.000 0.877 200 Q CB 0.079 28.795 28.738 -0.036 0.000 0.963 200 Q HN 0.776 nan 8.270 nan 0.000 0.472 201 N N -1.173 117.443 118.700 -0.140 0.000 3.342 201 N HA 0.174 4.914 4.740 0.001 0.000 0.211 201 N C -1.012 174.377 175.510 -0.202 0.000 1.380 201 N CA 0.106 53.085 53.050 -0.118 0.000 1.192 201 N CB 0.568 39.033 38.487 -0.036 0.000 1.060 201 N HN 0.008 nan 8.380 nan 0.000 0.743 202 R N -0.249 120.116 120.500 -0.226 0.000 2.867 202 R HA 0.718 5.058 4.340 0.001 0.000 0.268 202 R C -2.784 172.977 176.300 -0.898 0.000 1.014 202 R CA -1.682 53.932 56.100 -0.810 0.000 0.946 202 R CB 0.925 30.730 30.300 -0.824 0.000 1.208 202 R HN 0.091 nan 8.270 nan 0.000 0.477 203 P HA 0.273 nan 4.420 nan 0.000 0.274 203 P C -1.254 175.514 177.300 -0.885 0.000 1.231 203 P CA -0.208 62.401 63.100 -0.819 0.000 0.790 203 P CB 0.358 31.461 31.700 -0.996 0.000 0.951 204 F N -0.942 118.853 119.950 -0.259 0.000 2.664 204 F HA 0.384 4.912 4.527 0.000 0.000 0.317 204 F C -0.235 175.469 175.800 -0.160 0.000 1.108 204 F CA -1.169 56.728 58.000 -0.171 0.000 0.957 204 F CB 1.129 40.069 39.000 -0.100 0.000 1.365 204 F HN -0.020 nan 8.300 nan 0.000 0.475 205 V N 4.027 124.003 119.914 0.104 0.000 2.488 205 V HA 0.502 4.623 4.120 0.001 0.000 0.277 205 V C -0.539 175.578 176.094 0.039 0.000 1.046 205 V CA -0.268 62.015 62.300 -0.029 0.000 0.986 205 V CB 0.345 32.038 31.823 -0.216 0.000 0.989 205 V HN 0.544 nan 8.190 nan 0.000 0.475 206 R N 5.423 125.937 120.500 0.022 0.000 2.778 206 R HA 0.698 5.038 4.340 0.001 0.000 0.277 206 R C -1.268 175.081 176.300 0.081 0.000 0.977 206 R CA -0.831 55.303 56.100 0.057 0.000 0.950 206 R CB 1.976 32.296 30.300 0.034 0.000 1.165 206 R HN 0.692 nan 8.270 nan 0.000 0.474 207 L N 0.794 122.079 121.223 0.104 0.000 2.505 207 L HA 0.350 4.690 4.340 0.001 0.000 0.266 207 L C -0.869 176.059 176.870 0.098 0.000 0.954 207 L CA -0.227 54.691 54.840 0.130 0.000 0.852 207 L CB 2.060 44.242 42.059 0.204 0.000 1.282 207 L HN 0.417 nan 8.230 nan 0.000 0.403 208 E N 4.224 124.478 120.200 0.089 0.000 2.069 208 E HA 0.253 4.603 4.350 0.001 0.000 0.254 208 E C 1.083 177.751 176.600 0.113 0.000 1.088 208 E CA 0.288 56.740 56.400 0.086 0.000 1.017 208 E CB 1.127 30.866 29.700 0.065 0.000 1.226 208 E HN 0.923 nan 8.360 nan 0.000 0.458 209 G N 3.380 112.256 108.800 0.125 0.000 2.529 209 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 209 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 209 G C -0.826 174.183 174.900 0.181 0.000 1.177 209 G CA 0.582 45.775 45.100 0.156 0.000 0.773 209 G HN 0.380 nan 8.290 nan 0.000 0.573 210 P HA -0.058 nan 4.420 nan 0.000 0.215 210 P C 2.223 179.654 177.300 0.217 0.000 1.153 210 P CA 2.013 65.200 63.100 0.144 0.000 0.853 210 P CB -0.243 31.509 31.700 0.086 0.000 0.788 211 A N -0.481 122.446 122.820 0.179 0.000 1.892 211 A HA -0.200 4.120 4.320 0.001 0.000 0.218 211 A C 2.325 180.054 177.584 0.243 0.000 1.188 211 A CA 2.308 54.457 52.037 0.186 0.000 0.631 211 A CB -1.803 17.268 19.000 0.119 0.000 0.822 211 A HN 0.064 nan 8.150 nan 0.000 0.447 212 V N -1.328 118.729 119.914 0.238 0.000 2.295 212 V HA -0.243 3.878 4.120 0.001 0.000 0.246 212 V C 2.269 178.569 176.094 0.343 0.000 1.049 212 V CA 2.041 64.526 62.300 0.308 0.000 1.024 212 V CB -1.151 30.837 31.823 0.275 0.000 0.648 212 V HN 0.590 nan 8.190 nan 0.000 0.447 213 F N 1.786 121.818 119.950 0.137 0.000 2.065 213 F HA -0.284 4.244 4.527 0.001 0.000 0.298 213 F C 2.701 178.444 175.800 -0.095 0.000 1.112 213 F CA 3.020 61.035 58.000 0.026 0.000 1.212 213 F CB -0.536 38.465 39.000 0.002 0.000 0.975 213 F HN 0.076 nan 8.300 nan 0.000 0.476 214 R N -0.223 120.415 120.500 0.230 0.000 2.070 214 R HA -0.240 4.100 4.340 0.001 0.000 0.233 214 R C 2.006 178.329 176.300 0.037 0.000 1.137 214 R CA 1.906 58.074 56.100 0.112 0.000 0.945 214 R CB -2.591 27.938 30.300 0.381 0.000 0.845 214 R HN 0.731 nan 8.270 nan 0.000 0.430 215 W N 0.915 122.221 121.300 0.010 0.000 2.315 215 W HA -0.154 4.506 4.660 0.000 0.000 0.323 215 W C 2.589 179.023 176.519 -0.142 0.000 1.233 215 W CA 2.481 59.829 57.345 0.004 0.000 1.267 215 W CB -0.500 28.991 29.460 0.051 0.000 1.160 215 W HN 0.491 nan 8.180 nan 0.000 0.474 216 A N 0.792 123.488 122.820 -0.208 0.000 1.865 216 A HA -0.122 4.199 4.320 0.001 0.000 0.217 216 A C 2.126 179.239 177.584 -0.785 0.000 1.191 216 A CA 3.024 54.626 52.037 -0.725 0.000 0.623 216 A CB -1.716 16.984 19.000 -0.499 0.000 0.826 216 A HN 0.572 nan 8.150 nan 0.000 0.444 217 A N -1.689 120.652 122.820 -0.799 0.000 1.978 217 A HA 0.035 4.356 4.320 0.001 0.000 0.220 217 A C 1.733 178.906 177.584 -0.685 0.000 1.170 217 A CA 1.740 53.220 52.037 -0.929 0.000 0.636 217 A CB -0.565 17.563 19.000 -1.454 0.000 0.810 217 A HN 0.509 nan 8.150 nan 0.000 0.448 218 F N -1.306 118.451 119.950 -0.323 0.000 2.717 218 F HA 0.262 4.789 4.527 0.001 0.000 0.297 218 F C 2.006 177.626 175.800 -0.301 0.000 1.113 218 F CA 0.291 58.145 58.000 -0.243 0.000 1.319 218 F CB 0.277 39.195 39.000 -0.137 0.000 1.097 218 F HN 0.019 nan 8.300 nan 0.000 0.595 219 K N -0.684 119.518 120.400 -0.330 0.000 2.370 219 K HA 0.191 4.511 4.320 0.001 0.000 0.194 219 K C 1.657 177.927 176.600 -0.550 0.000 1.070 219 K CA 0.375 56.392 56.287 -0.450 0.000 0.998 219 K CB 0.163 32.270 32.500 -0.655 0.000 0.911 219 K HN 0.156 nan 8.250 nan 0.000 0.533 220 M N 0.312 119.542 119.600 -0.617 0.000 2.419 220 M HA 0.027 4.507 4.480 0.001 0.000 0.264 220 M C 2.044 178.151 176.300 -0.322 0.000 1.082 220 M CA 0.799 55.780 55.300 -0.531 0.000 1.119 220 M CB -1.301 30.947 32.600 -0.588 0.000 1.398 220 M HN 0.125 nan 8.290 nan 0.000 0.453 221 G N 0.981 109.619 108.800 -0.270 0.000 2.476 221 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 221 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 221 G C 1.204 176.005 174.900 -0.166 0.000 1.164 221 G CA 1.117 46.102 45.100 -0.192 0.000 0.768 221 G HN 0.356 nan 8.290 nan 0.000 0.560 222 D N 0.112 120.408 120.400 -0.173 0.000 2.117 222 D HA -0.071 4.570 4.640 0.001 0.000 0.198 222 D C 2.800 179.012 176.300 -0.146 0.000 0.982 222 D CA 0.690 54.606 54.000 -0.140 0.000 0.828 222 D CB -0.595 40.128 40.800 -0.128 0.000 0.967 222 D HN 0.183 nan 8.370 nan 0.000 0.464 223 V N 1.210 120.986 119.914 -0.231 0.000 2.324 223 V HA -0.227 3.894 4.120 0.001 0.000 0.250 223 V C 2.522 178.559 176.094 -0.094 0.000 1.060 223 V CA 2.163 64.329 62.300 -0.223 0.000 1.042 223 V CB -1.023 30.535 31.823 -0.443 0.000 0.650 223 V HN 0.267 nan 8.190 nan 0.000 0.450 224 G N -0.855 107.889 108.800 -0.095 0.000 2.402 224 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 224 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 224 G C 1.761 176.632 174.900 -0.048 0.000 1.162 224 G CA 0.572 45.647 45.100 -0.042 0.000 0.777 224 G HN 0.411 nan 8.290 nan 0.000 0.539 225 R N -0.107 120.350 120.500 -0.072 0.000 2.081 225 R HA 0.045 4.385 4.340 0.001 0.000 0.235 225 R C 2.830 179.110 176.300 -0.032 0.000 1.131 225 R CA 0.910 56.976 56.100 -0.057 0.000 0.960 225 R CB -0.202 30.058 30.300 -0.066 0.000 0.856 225 R HN 0.252 nan 8.270 nan 0.000 0.436 226 R N -0.041 120.443 120.500 -0.028 0.000 2.096 226 R HA -0.071 4.269 4.340 0.001 0.000 0.235 226 R C 2.264 178.571 176.300 0.011 0.000 1.127 226 R CA 1.336 57.434 56.100 -0.003 0.000 0.968 226 R CB -0.288 30.017 30.300 0.009 0.000 0.861 226 R HN 0.196 nan 8.270 nan 0.000 0.440 227 A N 1.009 123.838 122.820 0.015 0.000 1.898 227 A HA -0.131 4.189 4.320 0.001 0.000 0.216 227 A C 2.164 179.761 177.584 0.022 0.000 1.181 227 A CA 1.204 53.259 52.037 0.030 0.000 0.620 227 A CB -0.339 18.689 19.000 0.047 0.000 0.819 227 A HN 0.172 nan 8.150 nan 0.000 0.442 228 M N -1.189 118.417 119.600 0.010 0.000 2.175 228 M HA -0.136 4.344 4.480 0.001 0.000 0.264 228 M C 1.814 178.115 176.300 0.002 0.000 1.063 228 M CA 1.879 57.182 55.300 0.005 0.000 1.119 228 M CB -0.444 32.149 32.600 -0.012 0.000 1.377 228 M HN 0.472 nan 8.290 nan 0.000 0.415 229 D N 0.378 120.777 120.400 -0.001 0.000 2.144 229 D HA -0.074 4.566 4.640 0.001 0.000 0.200 229 D C 1.845 178.149 176.300 0.007 0.000 0.978 229 D CA 1.403 55.403 54.000 -0.000 0.000 0.833 229 D CB 0.199 40.997 40.800 -0.003 0.000 0.961 229 D HN 0.295 nan 8.370 nan 0.000 0.470 230 A N -0.065 122.763 122.820 0.012 0.000 2.066 230 A HA 0.217 4.537 4.320 0.001 0.000 0.218 230 A C 2.087 179.680 177.584 0.016 0.000 1.157 230 A CA 1.339 53.386 52.037 0.016 0.000 0.670 230 A CB -0.356 18.656 19.000 0.021 0.000 0.804 230 A HN 0.269 nan 8.150 nan 0.000 0.453 231 A N -1.573 121.256 122.820 0.016 0.000 2.218 231 A HA 0.425 4.746 4.320 0.001 0.000 0.209 231 A C 1.678 179.270 177.584 0.012 0.000 1.168 231 A CA 1.051 53.098 52.037 0.017 0.000 0.804 231 A CB -0.797 18.215 19.000 0.021 0.000 0.834 231 A HN 1.790 nan 8.150 nan 0.000 0.482 232 G N -0.601 108.205 108.800 0.009 0.000 2.198 232 G HA2 -0.069 3.891 3.960 0.001 0.000 0.257 232 G HA3 -0.069 3.891 3.960 0.001 0.000 0.257 232 G C 0.229 175.131 174.900 0.004 0.000 1.042 232 G CA 0.698 45.801 45.100 0.006 0.000 0.791 232 G HN 1.783 nan 8.290 nan 0.000 0.502 233 V N -4.010 115.906 119.914 0.003 0.000 3.046 233 V HA 0.941 5.061 4.120 0.001 0.000 0.316 233 V C 0.247 176.337 176.094 -0.006 0.000 1.104 233 V CA -1.809 60.491 62.300 0.001 0.000 1.006 233 V CB 1.746 33.573 31.823 0.007 0.000 1.058 233 V HN 0.367 nan 8.190 nan 0.000 0.440 234 R N 1.861 122.355 120.500 -0.010 0.000 2.720 234 R HA 0.481 4.821 4.340 0.001 0.000 0.272 234 R C -2.003 174.280 176.300 -0.028 0.000 0.991 234 R CA -1.777 54.312 56.100 -0.019 0.000 1.010 234 R CB 1.624 31.913 30.300 -0.017 0.000 1.141 234 R HN 0.482 nan 8.270 nan 0.000 0.494 235 P HA -0.239 nan 4.420 nan 0.000 0.216 235 P C 0.427 177.695 177.300 -0.053 0.000 1.154 235 P CA 1.506 64.569 63.100 -0.062 0.000 0.865 235 P CB 0.045 31.701 31.700 -0.073 0.000 0.789 236 D N -1.064 119.313 120.400 -0.039 0.000 2.378 236 D HA -0.138 4.503 4.640 0.001 0.000 0.227 236 D C 1.331 177.619 176.300 -0.019 0.000 1.012 236 D CA 0.582 54.564 54.000 -0.030 0.000 0.905 236 D CB -0.323 40.462 40.800 -0.025 0.000 0.895 236 D HN 0.337 nan 8.370 nan 0.000 0.532 237 Q N -0.176 119.615 119.800 -0.015 0.000 2.384 237 Q HA 0.116 4.456 4.340 0.001 0.000 0.207 237 Q C 0.432 176.434 176.000 0.004 0.000 0.904 237 Q CA -0.279 55.522 55.803 -0.004 0.000 0.933 237 Q CB 0.940 29.676 28.738 -0.002 0.000 1.077 237 Q HN 0.252 nan 8.270 nan 0.000 0.522 238 I N 2.155 122.726 120.570 0.000 0.000 2.618 238 I HA -0.089 4.081 4.170 0.001 0.000 0.284 238 I C 0.707 176.841 176.117 0.027 0.000 1.146 238 I CA 0.722 62.033 61.300 0.019 0.000 1.425 238 I CB 0.410 38.418 38.000 0.013 0.000 1.383 238 I HN 0.113 nan 8.210 nan 0.000 0.562 239 D N 4.536 124.961 120.400 0.042 0.000 2.394 239 D HA 0.098 4.738 4.640 0.001 0.000 0.226 239 D C 0.219 176.554 176.300 0.059 0.000 0.990 239 D CA 0.909 54.933 54.000 0.040 0.000 0.902 239 D CB 0.908 41.727 40.800 0.032 0.000 1.038 239 D HN 0.239 nan 8.370 nan 0.000 0.499 240 V N 1.335 121.296 119.914 0.078 0.000 2.588 240 V HA 0.356 4.476 4.120 0.001 0.000 0.304 240 V C -1.018 175.180 176.094 0.173 0.000 1.042 240 V CA -0.998 61.359 62.300 0.096 0.000 0.877 240 V CB 2.555 34.412 31.823 0.055 0.000 0.996 240 V HN -0.002 nan 8.190 nan 0.000 0.425 241 F N 4.769 124.720 119.950 0.003 0.000 2.427 241 F HA 0.676 5.203 4.527 0.000 0.000 0.348 241 F C -0.409 175.395 175.800 0.008 0.000 1.125 241 F CA -0.613 57.390 58.000 0.005 0.000 0.989 241 F CB 1.494 40.493 39.000 -0.001 0.000 1.165 241 F HN 0.270 nan 8.300 nan 0.000 0.442 242 V N 8.143 127.816 119.914 -0.401 0.000 2.225 242 V HA 0.275 4.395 4.120 0.001 0.000 0.264 242 V C -2.130 173.655 176.094 -0.515 0.000 1.067 242 V CA -1.490 60.561 62.300 -0.415 0.000 0.903 242 V CB -0.021 31.698 31.823 -0.173 0.000 1.136 242 V HN 0.572 nan 8.190 nan 0.000 0.456 243 P HA 0.139 nan 4.420 nan 0.000 0.276 243 P C -0.194 177.016 177.300 -0.150 0.000 1.252 243 P CA -0.306 62.566 63.100 -0.380 0.000 0.802 243 P CB 0.746 32.230 31.700 -0.360 0.000 1.035 244 H N 1.423 120.423 119.070 -0.116 0.000 3.001 244 H HA -0.030 4.526 4.556 0.000 0.000 0.334 244 H C 0.392 175.578 175.328 -0.236 0.000 1.034 244 H CA 0.752 56.631 56.048 -0.282 0.000 1.420 244 H CB 0.217 29.607 29.762 -0.619 0.000 1.405 244 H HN 0.136 nan 8.280 nan 0.000 0.593 245 Q N 4.829 124.163 119.800 -0.777 0.000 3.027 245 Q HA 0.189 4.530 4.340 0.001 0.000 0.260 245 Q C 0.406 176.120 176.000 -0.477 0.000 1.379 245 Q CA 0.420 55.940 55.803 -0.471 0.000 1.038 245 Q CB 0.654 29.195 28.738 -0.329 0.000 1.578 245 Q HN 0.772 nan 8.270 nan 0.000 0.571 246 A N 1.931 124.611 122.820 -0.234 0.000 1.920 246 A HA 0.082 4.403 4.320 0.001 0.000 0.209 246 A C 0.803 178.417 177.584 0.050 0.000 1.229 246 A CA 0.484 52.528 52.037 0.012 0.000 0.671 246 A CB 0.565 19.694 19.000 0.215 0.000 0.886 246 A HN 0.525 nan 8.150 nan 0.000 0.461 247 N N -1.185 117.565 118.700 0.083 0.000 2.600 247 N HA 0.106 4.846 4.740 0.001 0.000 0.272 247 N C -0.231 175.312 175.510 0.055 0.000 1.095 247 N CA 0.268 53.366 53.050 0.081 0.000 0.993 247 N CB 1.356 39.936 38.487 0.156 0.000 1.603 247 N HN -0.029 nan 8.380 nan 0.000 0.526 248 S N 2.201 117.904 115.700 0.005 0.000 2.399 248 S HA -0.060 4.410 4.470 0.001 0.000 0.231 248 S C 1.719 176.316 174.600 -0.006 0.000 1.022 248 S CA 0.753 58.943 58.200 -0.017 0.000 0.983 248 S CB 0.054 63.216 63.200 -0.063 0.000 0.803 248 S HN 0.549 nan 8.310 nan 0.000 0.480 249 R N 1.131 121.642 120.500 0.019 0.000 2.092 249 R HA 0.090 4.430 4.340 0.001 0.000 0.231 249 R C 2.123 178.436 176.300 0.021 0.000 1.119 249 R CA 0.851 56.988 56.100 0.061 0.000 0.970 249 R CB -1.016 29.376 30.300 0.153 0.000 0.864 249 R HN 0.440 nan 8.270 nan 0.000 0.440 250 I N 1.861 122.409 120.570 -0.037 0.000 2.127 250 I HA -0.309 3.861 4.170 0.001 0.000 0.241 250 I C 1.728 177.764 176.117 -0.136 0.000 1.075 250 I CA 1.384 62.525 61.300 -0.265 0.000 1.334 250 I CB -0.436 37.440 38.000 -0.205 0.000 1.040 250 I HN 0.120 nan 8.210 nan 0.000 0.405 251 N N 0.682 119.381 118.700 -0.002 0.000 2.223 251 N HA -0.193 4.547 4.740 0.001 0.000 0.185 251 N C 1.717 177.274 175.510 0.078 0.000 1.016 251 N CA 1.185 54.280 53.050 0.075 0.000 0.863 251 N CB -0.338 38.190 38.487 0.068 0.000 0.983 251 N HN 0.444 nan 8.380 nan 0.000 0.429 252 E N 0.527 120.740 120.200 0.022 0.000 2.058 252 E HA -0.094 4.257 4.350 0.001 0.000 0.194 252 E C 1.978 178.570 176.600 -0.014 0.000 0.997 252 E CA 0.787 57.194 56.400 0.012 0.000 0.801 252 E CB -0.112 29.587 29.700 -0.002 0.000 0.746 252 E HN 0.282 nan 8.360 nan 0.000 0.450 253 L N 0.466 121.655 121.223 -0.057 0.000 2.083 253 L HA -0.199 4.141 4.340 0.001 0.000 0.209 253 L C 2.378 179.188 176.870 -0.100 0.000 1.083 253 L CA 0.821 55.609 54.840 -0.088 0.000 0.752 253 L CB -0.380 41.576 42.059 -0.172 0.000 0.899 253 L HN 0.176 nan 8.230 nan 0.000 0.433 254 L N -1.062 120.102 121.223 -0.098 0.000 2.027 254 L HA -0.178 4.162 4.340 0.001 0.000 0.206 254 L C 2.577 179.348 176.870 -0.165 0.000 1.074 254 L CA 0.830 55.607 54.840 -0.105 0.000 0.745 254 L CB -0.664 41.401 42.059 0.011 0.000 0.898 254 L HN 0.046 nan 8.230 nan 0.000 0.433 255 V N 0.139 119.999 119.914 -0.090 0.000 2.380 255 V HA -0.311 3.810 4.120 0.001 0.000 0.251 255 V C 2.561 178.564 176.094 -0.151 0.000 1.063 255 V CA 1.993 64.192 62.300 -0.169 0.000 1.055 255 V CB -0.536 31.296 31.823 0.014 0.000 0.657 255 V HN 0.361 nan 8.190 nan 0.000 0.455 256 K N 0.600 120.944 120.400 -0.093 0.000 2.116 256 K HA -0.064 4.257 4.320 0.001 0.000 0.203 256 K C 2.011 178.557 176.600 -0.090 0.000 1.052 256 K CA 1.253 57.495 56.287 -0.075 0.000 0.952 256 K CB -0.490 31.985 32.500 -0.043 0.000 0.729 256 K HN 0.468 nan 8.250 nan 0.000 0.446 257 N N 0.108 118.746 118.700 -0.103 0.000 2.244 257 N HA -0.118 4.623 4.740 0.001 0.000 0.183 257 N C 1.202 176.632 175.510 -0.133 0.000 1.016 257 N CA 0.855 53.844 53.050 -0.102 0.000 0.866 257 N CB 0.120 38.546 38.487 -0.101 0.000 0.980 257 N HN 0.192 nan 8.380 nan 0.000 0.430 258 L N 0.931 122.038 121.223 -0.194 0.000 2.599 258 L HA 0.089 4.429 4.340 0.001 0.000 0.230 258 L C 0.457 177.218 176.870 -0.183 0.000 1.141 258 L CA 0.221 54.923 54.840 -0.229 0.000 0.877 258 L CB -0.061 41.759 42.059 -0.398 0.000 1.009 258 L HN 0.157 nan 8.230 nan 0.000 0.447 259 Q N -0.111 119.603 119.800 -0.144 0.000 2.461 259 Q HA -0.224 4.116 4.340 0.001 0.000 0.273 259 Q C -0.025 175.914 176.000 -0.101 0.000 1.163 259 Q CA 0.390 56.131 55.803 -0.102 0.000 0.929 259 Q CB -2.230 26.460 28.738 -0.080 0.000 1.334 259 Q HN 0.505 nan 8.270 nan 0.000 0.499 260 L N 0.320 121.464 121.223 -0.132 0.000 2.473 260 L HA 0.145 4.486 4.340 0.001 0.000 0.265 260 L C 1.279 178.109 176.870 -0.065 0.000 1.243 260 L CA -0.216 54.559 54.840 -0.109 0.000 0.822 260 L CB 0.060 42.033 42.059 -0.143 0.000 1.101 260 L HN 0.127 nan 8.230 nan 0.000 0.507 261 R N 0.986 121.460 120.500 -0.043 0.000 2.638 261 R HA -0.006 4.335 4.340 0.001 0.000 0.268 261 R C -1.786 174.502 176.300 -0.021 0.000 1.006 261 R CA -1.138 54.947 56.100 -0.026 0.000 1.088 261 R CB -0.282 30.009 30.300 -0.014 0.000 0.950 261 R HN 0.357 nan 8.270 nan 0.000 0.419 262 P HA -0.069 nan 4.420 nan 0.000 0.316 262 P C -0.867 176.432 177.300 -0.002 0.000 1.508 262 P CA 0.871 63.965 63.100 -0.011 0.000 0.741 262 P CB -0.117 31.578 31.700 -0.009 0.000 1.593 263 A N -2.654 120.176 122.820 0.016 0.000 2.434 263 A HA -0.103 4.218 4.320 0.001 0.000 0.686 263 A C -0.047 177.571 177.584 0.056 0.000 0.138 263 A CA -0.632 51.425 52.037 0.034 0.000 0.027 263 A CB -1.538 17.477 19.000 0.024 0.000 3.973 263 A HN -0.002 nan 8.150 nan 0.000 0.548 264 V N 3.644 123.593 119.914 0.059 0.000 2.479 264 V HA 0.372 4.492 4.120 0.001 0.000 0.281 264 V C 0.672 176.821 176.094 0.092 0.000 1.031 264 V CA 0.176 62.511 62.300 0.059 0.000 1.038 264 V CB 1.225 33.072 31.823 0.040 0.000 0.981 264 V HN 1.102 nan 8.190 nan 0.000 0.478 265 V N 5.254 125.220 119.914 0.086 0.000 2.350 265 V HA 0.549 4.670 4.120 0.001 0.000 0.285 265 V C 0.602 176.705 176.094 0.016 0.000 1.014 265 V CA -0.782 61.583 62.300 0.108 0.000 0.831 265 V CB 1.506 33.433 31.823 0.173 0.000 1.000 265 V HN 1.010 nan 8.190 nan 0.000 0.433 266 A N 3.871 126.657 122.820 -0.058 0.000 2.567 266 A HA 0.200 4.521 4.320 0.001 0.000 0.240 266 A C 0.680 178.221 177.584 -0.072 0.000 1.053 266 A CA 0.497 52.484 52.037 -0.083 0.000 0.755 266 A CB -0.258 18.656 19.000 -0.143 0.000 0.978 266 A HN 0.849 nan 8.150 nan 0.000 0.507 267 N N 0.856 119.532 118.700 -0.040 0.000 2.517 267 N HA 0.096 4.837 4.740 0.001 0.000 0.285 267 N C 0.333 175.836 175.510 -0.011 0.000 1.528 267 N CA -0.088 52.949 53.050 -0.021 0.000 0.892 267 N CB 0.443 38.936 38.487 0.011 0.000 1.356 267 N HN 0.665 nan 8.380 nan 0.000 0.495 268 D N -0.016 120.361 120.400 -0.037 0.000 2.310 268 D HA -0.051 4.590 4.640 0.001 0.000 0.212 268 D C 2.225 178.512 176.300 -0.021 0.000 0.965 268 D CA 1.025 55.011 54.000 -0.024 0.000 0.879 268 D CB 0.017 40.785 40.800 -0.054 0.000 0.921 268 D HN 0.385 nan 8.370 nan 0.000 0.510 269 I N 0.474 121.017 120.570 -0.046 0.000 2.290 269 I HA -0.289 3.881 4.170 0.001 0.000 0.253 269 I C 2.313 178.414 176.117 -0.027 0.000 1.112 269 I CA 2.321 63.594 61.300 -0.045 0.000 1.377 269 I CB -1.245 36.725 38.000 -0.051 0.000 1.060 269 I HN 0.211 nan 8.210 nan 0.000 0.428 270 E N -0.982 119.219 120.200 0.001 0.000 2.085 270 E HA -0.236 4.115 4.350 0.001 0.000 0.194 270 E C 0.965 177.394 176.600 -0.285 0.000 0.994 270 E CA 1.550 57.923 56.400 -0.044 0.000 0.801 270 E CB -0.136 29.630 29.700 0.110 0.000 0.743 270 E HN 0.917 nan 8.360 nan 0.000 0.453 271 H N -1.726 117.337 119.070 -0.012 0.000 2.779 271 H HA 0.223 4.779 4.556 0.001 0.000 0.230 271 H C -0.327 174.982 175.328 -0.032 0.000 1.365 271 H CA 0.109 56.140 56.048 -0.028 0.000 1.086 271 H CB 1.128 30.867 29.762 -0.038 0.000 2.038 271 H HN 0.085 nan 8.280 nan 0.000 0.558 272 T N -1.977 112.595 114.554 0.031 0.000 3.200 272 T HA 0.207 4.558 4.350 0.001 0.000 0.259 272 T C 1.117 175.827 174.700 0.016 0.000 0.855 272 T CA 0.283 62.395 62.100 0.019 0.000 0.865 272 T CB 1.523 70.392 68.868 0.002 0.000 1.270 272 T HN 0.628 nan 8.240 nan 0.000 0.563 273 G N 2.756 111.552 108.800 -0.006 0.000 2.692 273 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 273 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 273 G C -0.454 174.439 174.900 -0.012 0.000 1.340 273 G CA -0.171 44.929 45.100 -0.000 0.000 0.896 273 G HN 0.541 nan 8.290 nan 0.000 0.570 274 N N 1.088 119.791 118.700 0.005 0.000 2.415 274 N HA 0.360 5.101 4.740 0.001 0.000 0.246 274 N C 1.294 176.902 175.510 0.163 0.000 1.078 274 N CA 0.677 53.742 53.050 0.025 0.000 0.942 274 N CB 0.455 38.962 38.487 0.033 0.000 1.140 274 N HN 0.988 nan 8.380 nan 0.000 0.501 275 T N -0.049 114.560 114.554 0.093 0.000 3.243 275 T HA 0.197 4.547 4.350 0.001 0.000 0.264 275 T C 0.855 175.660 174.700 0.176 0.000 1.000 275 T CA -0.043 62.140 62.100 0.138 0.000 0.901 275 T CB -0.286 68.629 68.868 0.080 0.000 1.083 275 T HN 0.403 nan 8.240 nan 0.000 0.559 276 S N 2.055 117.931 115.700 0.295 0.000 4.137 276 S HA -0.378 4.092 4.470 0.001 0.000 0.550 276 S C 1.975 176.730 174.600 0.257 0.000 1.887 276 S CA 1.052 59.444 58.200 0.320 0.000 4.230 276 S CB -1.901 61.391 63.200 0.154 0.000 0.378 276 S HN 1.224 nan 8.310 nan 0.000 0.490 277 A N 1.273 124.185 122.820 0.154 0.000 2.024 277 A HA 0.235 4.555 4.320 0.001 0.000 0.220 277 A C 2.328 180.002 177.584 0.151 0.000 1.164 277 A CA 2.630 54.764 52.037 0.161 0.000 0.643 277 A CB -1.191 17.891 19.000 0.138 0.000 0.806 277 A HN 1.575 nan 8.150 nan 0.000 0.451 278 A N -1.136 121.745 122.820 0.102 0.000 2.178 278 A HA 0.176 4.497 4.320 0.001 0.000 0.211 278 A C 2.203 179.759 177.584 -0.047 0.000 1.157 278 A CA 1.345 53.405 52.037 0.037 0.000 0.780 278 A CB -0.625 18.410 19.000 0.058 0.000 0.828 278 A HN 0.548 nan 8.150 nan 0.000 0.476 279 S N 0.433 116.125 115.700 -0.014 0.000 2.359 279 S HA -0.201 4.269 4.470 0.001 0.000 0.222 279 S C 1.894 176.383 174.600 -0.186 0.000 1.038 279 S CA 1.857 59.990 58.200 -0.111 0.000 1.051 279 S CB -0.470 62.594 63.200 -0.228 0.000 0.944 279 S HN 0.522 nan 8.310 nan 0.000 0.433 280 I N 2.732 123.169 120.570 -0.222 0.000 2.163 280 I HA -0.082 4.088 4.170 0.001 0.000 0.240 280 I C -0.647 175.222 176.117 -0.412 0.000 1.081 280 I CA 1.212 62.326 61.300 -0.310 0.000 1.353 280 I CB -1.230 36.595 38.000 -0.292 0.000 1.054 280 I HN 0.368 nan 8.210 nan 0.000 0.407 281 P HA -0.135 nan 4.420 nan 0.000 0.221 281 P C 1.961 179.138 177.300 -0.204 0.000 1.150 281 P CA 1.411 64.232 63.100 -0.465 0.000 0.800 281 P CB 0.022 31.404 31.700 -0.529 0.000 0.787 282 L N -0.626 120.496 121.223 -0.168 0.000 2.093 282 L HA -0.090 4.251 4.340 0.001 0.000 0.208 282 L C 2.701 179.515 176.870 -0.094 0.000 1.085 282 L CA 1.370 56.154 54.840 -0.092 0.000 0.755 282 L CB -0.877 41.142 42.059 -0.067 0.000 0.904 282 L HN -0.042 nan 8.230 nan 0.000 0.435 283 A N -0.469 122.273 122.820 -0.129 0.000 1.898 283 A HA -0.207 4.113 4.320 0.001 0.000 0.216 283 A C 2.288 179.816 177.584 -0.094 0.000 1.181 283 A CA 1.350 53.318 52.037 -0.115 0.000 0.620 283 A CB -0.375 18.535 19.000 -0.150 0.000 0.819 283 A HN 0.282 nan 8.150 nan 0.000 0.442 284 M N -0.528 119.008 119.600 -0.108 0.000 2.080 284 M HA -0.202 4.278 4.480 0.001 0.000 0.260 284 M C 2.587 178.861 176.300 -0.043 0.000 1.068 284 M CA 1.610 56.868 55.300 -0.071 0.000 1.109 284 M CB -0.458 32.098 32.600 -0.074 0.000 1.342 284 M HN 0.505 nan 8.290 nan 0.000 0.405 285 A N -0.140 122.654 122.820 -0.043 0.000 1.883 285 A HA -0.226 4.094 4.320 0.001 0.000 0.217 285 A C 2.057 179.629 177.584 -0.020 0.000 1.186 285 A CA 1.910 53.935 52.037 -0.021 0.000 0.624 285 A CB -0.888 18.103 19.000 -0.014 0.000 0.822 285 A HN 0.523 nan 8.150 nan 0.000 0.444 286 E N 0.159 120.342 120.200 -0.029 0.000 2.049 286 E HA -0.213 4.137 4.350 0.001 0.000 0.198 286 E C 2.014 178.602 176.600 -0.019 0.000 1.007 286 E CA 1.661 58.046 56.400 -0.024 0.000 0.809 286 E CB -0.323 29.360 29.700 -0.028 0.000 0.749 286 E HN 0.641 nan 8.360 nan 0.000 0.450 287 L N 0.325 121.535 121.223 -0.021 0.000 2.093 287 L HA -0.169 4.171 4.340 0.001 0.000 0.208 287 L C 2.740 179.606 176.870 -0.007 0.000 1.085 287 L CA 0.614 55.446 54.840 -0.013 0.000 0.755 287 L CB -0.287 41.763 42.059 -0.015 0.000 0.904 287 L HN 0.151 nan 8.230 nan 0.000 0.435 288 L N -0.931 120.288 121.223 -0.007 0.000 2.093 288 L HA -0.158 4.182 4.340 0.001 0.000 0.208 288 L C 2.574 179.443 176.870 -0.002 0.000 1.085 288 L CA 1.390 56.229 54.840 -0.001 0.000 0.755 288 L CB -0.664 41.396 42.059 0.002 0.000 0.904 288 L HN 0.290 nan 8.230 nan 0.000 0.435 289 T N -2.060 112.491 114.554 -0.005 0.000 2.857 289 T HA -0.141 4.210 4.350 0.001 0.000 0.266 289 T C 1.814 176.509 174.700 -0.008 0.000 1.048 289 T CA 1.674 63.770 62.100 -0.006 0.000 1.139 289 T CB -0.487 68.376 68.868 -0.009 0.000 0.874 289 T HN 0.478 nan 8.240 nan 0.000 0.455 290 T N -0.861 113.687 114.554 -0.010 0.000 3.085 290 T HA 0.347 4.697 4.350 0.001 0.000 0.263 290 T C 1.891 176.587 174.700 -0.006 0.000 1.127 290 T CA 0.676 62.770 62.100 -0.011 0.000 1.103 290 T CB -0.424 68.437 68.868 -0.012 0.000 0.921 290 T HN 0.593 nan 8.240 nan 0.000 0.510 291 G N 0.728 109.526 108.800 -0.003 0.000 2.148 291 G HA2 -0.180 3.780 3.960 0.001 0.000 0.254 291 G HA3 -0.180 3.780 3.960 0.001 0.000 0.254 291 G C 0.997 175.898 174.900 0.002 0.000 0.981 291 G CA 0.147 45.247 45.100 0.000 0.000 0.670 291 G HN 1.025 nan 8.290 nan 0.000 0.528 292 A N -0.670 122.151 122.820 0.002 0.000 1.970 292 A HA 0.695 5.015 4.320 0.001 0.000 0.216 292 A C 1.647 179.237 177.584 0.009 0.000 1.170 292 A CA 2.094 54.135 52.037 0.006 0.000 0.645 292 A CB -0.064 18.939 19.000 0.006 0.000 0.816 292 A HN 2.082 nan 8.150 nan 0.000 0.447 293 A N -0.098 122.726 122.820 0.007 0.000 2.325 293 A HA 0.633 4.954 4.320 0.001 0.000 0.333 293 A C -0.255 177.335 177.584 0.010 0.000 1.155 293 A CA -0.646 51.397 52.037 0.011 0.000 0.814 293 A CB 0.631 19.636 19.000 0.009 0.000 1.206 293 A HN 0.332 nan 8.150 nan 0.000 0.482 294 K N 1.785 122.192 120.400 0.012 0.000 2.123 294 K HA 0.482 4.802 4.320 0.001 0.000 0.259 294 K C -2.790 173.819 176.600 0.014 0.000 0.960 294 K CA -1.852 54.442 56.287 0.012 0.000 0.872 294 K CB 1.234 33.741 32.500 0.012 0.000 1.079 294 K HN 0.359 nan 8.250 nan 0.000 0.440 295 P HA -0.005 nan 4.420 nan 0.000 0.267 295 P C 0.454 177.764 177.300 0.017 0.000 1.209 295 P CA 0.702 63.812 63.100 0.016 0.000 0.763 295 P CB 0.595 32.304 31.700 0.015 0.000 0.816 296 G N 2.253 111.065 108.800 0.021 0.000 2.195 296 G HA2 -0.177 3.783 3.960 0.001 0.000 0.224 296 G HA3 -0.177 3.783 3.960 0.001 0.000 0.224 296 G C -0.100 174.813 174.900 0.022 0.000 0.990 296 G CA -0.488 44.624 45.100 0.021 0.000 0.639 296 G HN 0.472 nan 8.290 nan 0.000 0.514 297 D N 0.671 121.085 120.400 0.023 0.000 2.493 297 D HA 0.312 4.953 4.640 0.001 0.000 0.240 297 D C 0.804 177.123 176.300 0.032 0.000 1.142 297 D CA -0.118 53.898 54.000 0.026 0.000 0.872 297 D CB 1.108 41.924 40.800 0.026 0.000 1.173 297 D HN 0.273 nan 8.370 nan 0.000 0.467 298 L N 2.122 123.364 121.223 0.032 0.000 2.462 298 L HA 0.320 4.660 4.340 0.001 0.000 0.272 298 L C -0.192 176.708 176.870 0.050 0.000 1.166 298 L CA 0.321 55.184 54.840 0.037 0.000 0.880 298 L CB 0.190 42.268 42.059 0.030 0.000 1.142 298 L HN 0.451 nan 8.230 nan 0.000 0.473 299 A N 5.187 128.044 122.820 0.061 0.000 2.475 299 A HA 0.695 5.015 4.320 0.001 0.000 0.301 299 A C -1.696 175.951 177.584 0.104 0.000 1.059 299 A CA -0.651 51.436 52.037 0.084 0.000 0.710 299 A CB 1.393 20.433 19.000 0.067 0.000 1.288 299 A HN 0.650 nan 8.150 nan 0.000 0.408 300 L N 2.203 123.523 121.223 0.162 0.000 2.307 300 L HA 0.713 5.054 4.340 0.001 0.000 0.284 300 L C -1.192 175.795 176.870 0.194 0.000 1.023 300 L CA -0.290 54.667 54.840 0.195 0.000 0.810 300 L CB 1.017 43.225 42.059 0.248 0.000 1.231 300 L HN 0.597 nan 8.230 nan 0.000 0.423 301 L N 6.724 128.035 121.223 0.146 0.000 2.307 301 L HA 0.555 4.895 4.340 0.001 0.000 0.284 301 L C -0.764 176.196 176.870 0.150 0.000 1.023 301 L CA -0.536 54.373 54.840 0.113 0.000 0.810 301 L CB 1.547 43.682 42.059 0.127 0.000 1.231 301 L HN 0.570 nan 8.230 nan 0.000 0.423 302 I N 2.528 123.188 120.570 0.149 0.000 2.493 302 I HA 0.335 4.505 4.170 0.001 0.000 0.279 302 I C 0.451 176.730 176.117 0.269 0.000 1.045 302 I CA -0.357 61.072 61.300 0.215 0.000 1.106 302 I CB 1.843 39.997 38.000 0.257 0.000 1.216 302 I HN 0.634 nan 8.210 nan 0.000 0.459 303 G N 5.672 114.620 108.800 0.246 0.000 2.372 303 G HA2 0.562 4.523 3.960 0.001 0.000 0.283 303 G HA3 0.562 4.523 3.960 0.001 0.000 0.283 303 G C -1.170 173.931 174.900 0.334 0.000 1.177 303 G CA -0.137 45.087 45.100 0.206 0.000 0.842 303 G HN 0.644 nan 8.290 nan 0.000 0.503 304 Y N -0.135 120.227 120.300 0.102 0.000 2.552 304 Y HA 0.809 5.359 4.550 0.000 0.000 0.337 304 Y C 0.306 176.271 175.900 0.109 0.000 1.094 304 Y CA -0.716 57.538 58.100 0.258 0.000 1.028 304 Y CB 1.411 40.045 38.460 0.291 0.000 1.321 304 Y HN 1.220 nan 8.280 nan 0.000 0.456 305 G N 0.556 109.571 108.800 0.359 0.000 2.491 305 G HA2 0.492 4.452 3.960 0.001 0.000 0.183 305 G HA3 0.492 4.452 3.960 0.001 0.000 0.183 305 G C -0.817 174.099 174.900 0.028 0.000 1.221 305 G CA -0.312 44.862 45.100 0.122 0.000 0.996 305 G HN 1.362 nan 8.290 nan 0.000 0.474 306 A N -0.701 122.116 122.820 -0.005 0.000 2.567 306 A HA 0.518 4.839 4.320 0.001 0.000 0.236 306 A C 2.162 179.715 177.584 -0.052 0.000 1.088 306 A CA 2.659 54.672 52.037 -0.040 0.000 0.776 306 A CB -0.715 18.262 19.000 -0.038 0.000 1.033 306 A HN 2.903 nan 8.150 nan 0.000 0.513 307 G N -1.122 107.635 108.800 -0.071 0.000 2.322 307 G HA2 -0.205 3.756 3.960 0.001 0.000 0.264 307 G HA3 -0.205 3.756 3.960 0.001 0.000 0.264 307 G C 0.527 175.356 174.900 -0.118 0.000 0.992 307 G CA 0.276 45.331 45.100 -0.075 0.000 0.624 307 G HN 1.874 nan 8.290 nan 0.000 0.543 308 L N -0.371 120.737 121.223 -0.191 0.000 3.546 308 L HA -0.138 4.203 4.340 0.001 0.000 0.668 308 L C 0.398 177.213 176.870 -0.091 0.000 1.139 308 L CA 1.428 56.044 54.840 -0.373 0.000 1.122 308 L CB -2.069 39.663 42.059 -0.545 0.000 1.545 308 L HN 1.593 nan 8.230 nan 0.000 0.851 309 S N 1.656 117.409 115.700 0.088 0.000 2.546 309 S HA 0.837 5.307 4.470 0.001 0.000 0.272 309 S C -0.799 174.045 174.600 0.407 0.000 1.140 309 S CA -0.921 57.407 58.200 0.212 0.000 0.920 309 S CB 2.674 65.950 63.200 0.126 0.000 1.083 309 S HN 0.448 nan 8.310 nan 0.000 0.476 310 Y N -0.185 120.352 120.300 0.395 0.000 2.570 310 Y HA 0.970 5.520 4.550 0.001 0.000 0.345 310 Y C -0.612 175.330 175.900 0.071 0.000 1.014 310 Y CA -1.367 56.909 58.100 0.293 0.000 1.063 310 Y CB 1.271 39.897 38.460 0.275 0.000 1.272 310 Y HN 1.077 nan 8.280 nan 0.000 0.477 311 A N 1.334 124.246 122.820 0.154 0.000 2.517 311 A HA 0.924 5.244 4.320 0.001 0.000 0.297 311 A C -1.633 175.997 177.584 0.076 0.000 1.050 311 A CA -0.258 51.718 52.037 -0.101 0.000 0.694 311 A CB 1.080 19.750 19.000 -0.550 0.000 1.277 311 A HN 1.780 nan 8.150 nan 0.000 0.400 312 A N 2.291 125.153 122.820 0.070 0.000 2.455 312 A HA 0.812 5.133 4.320 0.001 0.000 0.300 312 A C -1.094 176.531 177.584 0.069 0.000 1.040 312 A CA -0.518 51.579 52.037 0.101 0.000 0.697 312 A CB 1.530 20.603 19.000 0.122 0.000 1.265 312 A HN 1.367 nan 8.150 nan 0.000 0.407 313 Q N 1.509 121.359 119.800 0.083 0.000 2.345 313 Q HA 0.580 4.921 4.340 0.001 0.000 0.275 313 Q C -1.632 174.417 176.000 0.081 0.000 1.063 313 Q CA -0.803 55.041 55.803 0.069 0.000 0.819 313 Q CB 1.425 30.196 28.738 0.055 0.000 1.356 313 Q HN 0.446 nan 8.270 nan 0.000 0.418 314 V N 2.105 122.059 119.914 0.066 0.000 2.488 314 V HA 0.442 4.562 4.120 0.001 0.000 0.277 314 V C 0.426 176.557 176.094 0.061 0.000 1.046 314 V CA -0.296 62.043 62.300 0.065 0.000 0.986 314 V CB 0.882 32.735 31.823 0.049 0.000 0.989 314 V HN 0.632 nan 8.190 nan 0.000 0.475 315 V N 3.814 123.768 119.914 0.068 0.000 3.040 315 V HA 0.722 4.843 4.120 0.001 0.000 0.312 315 V C 0.262 176.388 176.094 0.054 0.000 1.115 315 V CA -1.100 61.237 62.300 0.063 0.000 0.998 315 V CB 2.116 33.988 31.823 0.082 0.000 1.042 315 V HN 0.647 nan 8.190 nan 0.000 0.433 316 R N 0.716 121.244 120.500 0.046 0.000 0.642 316 R HA 0.415 4.755 4.340 0.001 0.000 0.048 316 R C 0.216 176.542 176.300 0.043 0.000 0.504 316 R CA -0.195 55.929 56.100 0.040 0.000 2.167 316 R CB -0.476 29.843 30.300 0.033 0.000 0.523 316 R HN 0.894 nan 8.270 nan 0.000 0.801 317 K N 0.000 120.415 120.400 0.025 0.000 2.780 317 K HA 0.000 4.320 4.320 0.001 0.000 0.191 317 K CA 0.000 56.299 56.287 0.020 0.000 0.838 317 K CB 0.000 32.510 32.500 0.016 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543