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 2ht4_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.024 0.000 1.182 2 V CA 0.000 62.329 62.300 0.048 0.000 1.235 2 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 3 R N 3.261 123.816 120.500 0.092 0.000 2.744 3 R HA 0.908 5.248 4.340 0.001 0.000 0.279 3 R C -1.583 174.779 176.300 0.103 0.000 0.977 3 R CA -0.861 55.276 56.100 0.061 0.000 0.906 3 R CB 2.272 32.596 30.300 0.040 0.000 1.197 3 R HN 0.819 nan 8.270 nan 0.000 0.463 4 L N 4.397 125.658 121.223 0.064 0.000 2.313 4 L HA 0.487 4.828 4.340 0.001 0.000 0.283 4 L C -0.833 176.059 176.870 0.037 0.000 1.013 4 L CA -0.710 54.163 54.840 0.055 0.000 0.816 4 L CB 1.797 43.875 42.059 0.032 0.000 1.236 4 L HN 0.356 nan 8.230 nan 0.000 0.419 5 L N 5.507 126.739 121.223 0.015 0.000 2.401 5 L HA 0.401 4.742 4.340 0.001 0.000 0.263 5 L C -0.249 176.633 176.870 0.019 0.000 1.004 5 L CA -0.326 54.526 54.840 0.020 0.000 0.881 5 L CB 1.174 43.239 42.059 0.009 0.000 1.219 5 L HN 0.696 nan 8.230 nan 0.000 0.441 6 E N 2.917 123.148 120.200 0.052 0.000 2.349 6 E HA 0.509 4.860 4.350 0.001 0.000 0.262 6 E C -0.677 175.983 176.600 0.100 0.000 1.088 6 E CA -0.367 56.096 56.400 0.105 0.000 0.899 6 E CB 2.175 32.000 29.700 0.208 0.000 1.044 6 E HN 0.478 nan 8.360 nan 0.000 0.420 7 S N -0.671 115.098 115.700 0.116 0.000 2.625 7 S HA 0.598 5.068 4.470 0.001 0.000 0.271 7 S C 0.284 174.917 174.600 0.055 0.000 1.161 7 S CA 0.036 58.274 58.200 0.064 0.000 0.820 7 S CB 1.265 64.486 63.200 0.035 0.000 1.137 7 S HN 1.280 nan 8.310 nan 0.000 0.470 8 G N -0.127 108.683 108.800 0.017 0.000 2.134 8 G HA2 0.084 4.044 3.960 0.001 0.000 0.209 8 G HA3 0.084 4.044 3.960 0.001 0.000 0.209 8 G C 0.637 175.518 174.900 -0.032 0.000 0.993 8 G CA 0.170 45.270 45.100 -0.000 0.000 0.669 8 G HN 1.422 nan 8.290 nan 0.000 0.519 9 G N -1.363 107.416 108.800 -0.035 0.000 2.535 9 G HA2 0.952 4.912 3.960 0.001 0.000 0.303 9 G HA3 0.952 4.912 3.960 0.001 0.000 0.303 9 G C 0.706 175.575 174.900 -0.051 0.000 1.237 9 G CA 0.794 45.863 45.100 -0.051 0.000 0.986 9 G HN 1.756 nan 8.290 nan 0.000 0.494 10 G N -1.533 107.238 108.800 -0.048 0.000 2.295 10 G HA2 0.312 4.272 3.960 0.001 0.000 0.155 10 G HA3 0.312 4.272 3.960 0.001 0.000 0.155 10 G C -1.482 173.408 174.900 -0.017 0.000 1.307 10 G CA -0.333 44.737 45.100 -0.051 0.000 1.140 10 G HN 1.093 nan 8.290 nan 0.000 0.470 11 L N 1.624 122.858 121.223 0.018 0.000 2.305 11 L HA 0.716 5.057 4.340 0.001 0.000 0.281 11 L C 0.457 177.357 176.870 0.050 0.000 1.085 11 L CA -0.899 53.984 54.840 0.073 0.000 0.813 11 L CB 0.815 42.957 42.059 0.137 0.000 1.157 11 L HN 1.044 nan 8.230 nan 0.000 0.436 12 V N 2.466 122.413 119.914 0.054 0.000 2.876 12 V HA 0.539 4.660 4.120 0.001 0.000 0.312 12 V C -0.324 175.796 176.094 0.043 0.000 1.085 12 V CA -1.164 61.154 62.300 0.030 0.000 0.945 12 V CB 1.696 33.518 31.823 -0.002 0.000 1.017 12 V HN 0.643 nan 8.190 nan 0.000 0.428 13 Q N 2.276 122.092 119.800 0.027 0.000 2.313 13 Q HA 0.304 4.645 4.340 0.001 0.000 0.266 13 Q C -2.498 173.509 176.000 0.012 0.000 0.989 13 Q CA -1.607 54.210 55.803 0.023 0.000 0.890 13 Q CB 0.845 29.590 28.738 0.012 0.000 1.200 13 Q HN 0.522 nan 8.270 nan 0.000 0.396 14 P HA -0.035 nan 4.420 nan 0.000 0.261 14 P C 0.737 178.032 177.300 -0.008 0.000 1.183 14 P CA 1.101 64.205 63.100 0.007 0.000 0.761 14 P CB 0.385 32.092 31.700 0.012 0.000 0.785 15 G N 2.139 110.927 108.800 -0.020 0.000 2.308 15 G HA2 -0.162 3.798 3.960 0.001 0.000 0.221 15 G HA3 -0.162 3.798 3.960 0.001 0.000 0.221 15 G C 0.659 175.536 174.900 -0.038 0.000 1.032 15 G CA -0.166 44.916 45.100 -0.030 0.000 0.623 15 G HN 0.872 nan 8.290 nan 0.000 0.506 16 G N 0.386 109.167 108.800 -0.032 0.000 2.651 16 G HA2 0.630 4.591 3.960 0.001 0.000 0.260 16 G HA3 0.630 4.591 3.960 0.001 0.000 0.260 16 G C 0.512 175.379 174.900 -0.055 0.000 1.216 16 G CA 1.156 46.234 45.100 -0.037 0.000 0.913 16 G HN 1.610 nan 8.290 nan 0.000 0.535 17 S N -1.207 114.457 115.700 -0.060 0.000 2.766 17 S HA 0.833 5.304 4.470 0.001 0.000 0.307 17 S C -0.459 174.093 174.600 -0.080 0.000 1.121 17 S CA -0.689 57.462 58.200 -0.081 0.000 0.980 17 S CB 1.555 64.705 63.200 -0.083 0.000 1.159 17 S HN 1.468 nan 8.310 nan 0.000 0.546 18 L N -2.410 118.751 121.223 -0.102 0.000 2.643 18 L HA 0.609 4.949 4.340 0.001 0.000 0.257 18 L C -1.391 175.409 176.870 -0.117 0.000 0.922 18 L CA -0.983 53.797 54.840 -0.101 0.000 0.909 18 L CB 1.764 43.759 42.059 -0.107 0.000 1.424 18 L HN 0.744 nan 8.230 nan 0.000 0.422 19 K N 3.871 124.228 120.400 -0.071 0.000 2.268 19 K HA 0.602 4.923 4.320 0.001 0.000 0.276 19 K C -1.006 175.592 176.600 -0.004 0.000 1.080 19 K CA -0.571 55.700 56.287 -0.028 0.000 0.910 19 K CB 0.908 33.413 32.500 0.008 0.000 1.163 19 K HN 0.660 nan 8.250 nan 0.000 0.465 20 L N 3.167 124.344 121.223 -0.077 0.000 2.326 20 L HA 0.288 4.629 4.340 0.001 0.000 0.278 20 L C -0.157 176.812 176.870 0.165 0.000 1.092 20 L CA -0.529 54.289 54.840 -0.037 0.000 0.810 20 L CB 1.552 43.453 42.059 -0.263 0.000 1.153 20 L HN 0.627 nan 8.230 nan 0.000 0.439 21 S N 1.651 117.460 115.700 0.181 0.000 2.454 21 S HA 0.361 4.831 4.470 0.001 0.000 0.306 21 S C -0.581 174.069 174.600 0.083 0.000 1.100 21 S CA -0.652 57.583 58.200 0.058 0.000 1.087 21 S CB 1.811 65.033 63.200 0.036 0.000 1.019 21 S HN 0.715 nan 8.310 nan 0.000 0.480 22 c N 3.820 122.414 118.600 -0.011 0.000 2.316 22 c HA 0.788 5.358 4.570 0.001 0.000 0.324 22 c C 0.371 174.358 174.090 -0.172 0.000 1.226 22 c CA -0.521 55.774 56.329 -0.057 0.000 1.450 22 c CB -1.338 41.069 42.510 -0.171 0.000 2.123 22 c HN 0.982 nan 8.230 nan 0.000 0.454 23 A N 4.980 127.716 122.820 -0.140 0.000 2.320 23 A HA 0.771 5.092 4.320 0.001 0.000 0.287 23 A C 0.340 177.827 177.584 -0.162 0.000 1.181 23 A CA 0.139 52.062 52.037 -0.191 0.000 0.831 23 A CB 0.535 19.457 19.000 -0.130 0.000 1.102 23 A HN 1.636 nan 8.150 nan 0.000 0.513 24 A N 2.241 124.896 122.820 -0.274 0.000 2.281 24 A HA 0.919 5.239 4.320 0.001 0.000 0.329 24 A C 0.308 177.788 177.584 -0.173 0.000 1.122 24 A CA 0.171 52.125 52.037 -0.137 0.000 0.850 24 A CB 0.824 19.741 19.000 -0.139 0.000 1.207 24 A HN 2.068 nan 8.150 nan 0.000 0.495 25 S N -1.685 114.002 115.700 -0.021 0.000 2.636 25 S HA 0.701 5.171 4.470 0.001 0.000 0.268 25 S C 0.490 175.179 174.600 0.148 0.000 1.159 25 S CA 0.091 58.269 58.200 -0.037 0.000 0.815 25 S CB 0.819 64.008 63.200 -0.018 0.000 1.130 25 S HN 2.608 nan 8.310 nan 0.000 0.471 26 G N 0.038 108.896 108.800 0.098 0.000 2.320 26 G HA2 -0.134 3.826 3.960 0.001 0.000 0.242 26 G HA3 -0.134 3.826 3.960 0.001 0.000 0.242 26 G C -0.148 174.897 174.900 0.242 0.000 1.033 26 G CA 0.842 46.044 45.100 0.170 0.000 0.620 26 G HN 2.003 nan 8.290 nan 0.000 0.517 27 F N -0.431 119.513 119.950 -0.009 0.000 2.631 27 F HA 0.737 5.264 4.527 0.000 0.000 0.308 27 F C -0.758 175.084 175.800 0.070 0.000 1.097 27 F CA -2.183 55.820 58.000 0.004 0.000 0.952 27 F CB 0.821 39.769 39.000 -0.086 0.000 1.307 27 F HN -0.027 nan 8.300 nan 0.000 0.450 28 D N 1.682 122.134 120.400 0.088 0.000 2.412 28 D HA -0.020 4.621 4.640 0.001 0.000 0.257 28 D C 0.318 176.648 176.300 0.051 0.000 1.217 28 D CA 0.526 54.555 54.000 0.048 0.000 0.897 28 D CB 0.232 41.119 40.800 0.145 0.000 1.132 28 D HN 0.633 nan 8.370 nan 0.000 0.493 29 Y N 3.379 123.523 120.300 -0.260 0.000 2.420 29 Y HA 0.016 4.566 4.550 0.000 0.000 0.292 29 Y C 1.133 177.062 175.900 0.048 0.000 1.119 29 Y CA 0.556 58.498 58.100 -0.263 0.000 1.229 29 Y CB -0.076 38.162 38.460 -0.369 0.000 1.026 29 Y HN 0.379 nan 8.280 nan 0.000 0.554 30 S N -0.047 115.643 115.700 -0.016 0.000 2.625 30 S HA 0.229 4.699 4.470 0.001 0.000 0.258 30 S C 0.803 175.432 174.600 0.048 0.000 1.256 30 S CA -0.107 58.061 58.200 -0.053 0.000 0.983 30 S CB 0.939 64.136 63.200 -0.006 0.000 1.032 30 S HN 0.417 nan 8.310 nan 0.000 0.572 31 R N -2.047 118.451 120.500 -0.002 0.000 3.769 31 R HA -0.166 4.175 4.340 0.001 0.000 0.443 31 R C -1.262 174.948 176.300 -0.149 0.000 0.647 31 R CA 1.710 57.785 56.100 -0.043 0.000 1.563 31 R CB -1.948 28.353 30.300 0.001 0.000 2.174 31 R HN 0.819 nan 8.270 nan 0.000 0.403 32 Y N -0.919 119.434 120.300 0.087 0.000 2.391 32 Y HA 0.346 4.896 4.550 0.000 0.000 0.341 32 Y C 0.102 176.089 175.900 0.145 0.000 0.965 32 Y CA -0.990 57.237 58.100 0.212 0.000 1.067 32 Y CB 1.030 39.622 38.460 0.220 0.000 1.199 32 Y HN -0.080 nan 8.280 nan 0.000 0.450 33 W N 4.586 126.026 121.300 0.234 0.000 2.190 33 W HA 0.376 5.036 4.660 0.000 0.000 0.330 33 W C -0.385 176.209 176.519 0.125 0.000 1.299 33 W CA -0.348 57.064 57.345 0.111 0.000 1.215 33 W CB 0.328 29.812 29.460 0.039 0.000 1.147 33 W HN 0.167 nan 8.180 nan 0.000 0.563 34 M N 2.109 121.863 119.600 0.256 0.000 2.664 34 M HA 0.493 4.974 4.480 0.001 0.000 0.314 34 M C -0.215 176.189 176.300 0.173 0.000 1.200 34 M CA -0.987 54.412 55.300 0.165 0.000 0.916 34 M CB 1.698 34.353 32.600 0.091 0.000 1.717 34 M HN 0.368 nan 8.290 nan 0.000 0.470 35 S N 0.233 115.983 115.700 0.084 0.000 2.638 35 S HA 0.795 5.265 4.470 0.001 0.000 0.274 35 S C -2.442 172.159 174.600 0.002 0.000 1.157 35 S CA -0.536 57.780 58.200 0.193 0.000 0.826 35 S CB 1.217 64.675 63.200 0.431 0.000 1.139 35 S HN 0.597 nan 8.310 nan 0.000 0.474 36 W N 1.639 123.015 121.300 0.127 0.000 2.715 36 W HA 0.667 5.328 4.660 0.001 0.000 0.331 36 W C -1.005 175.526 176.519 0.020 0.000 1.031 36 W CA -0.504 56.885 57.345 0.072 0.000 1.237 36 W CB 1.834 31.314 29.460 0.034 0.000 1.378 36 W HN 0.480 nan 8.180 nan 0.000 0.454 37 V N 3.868 123.965 119.914 0.305 0.000 2.919 37 V HA 0.694 4.814 4.120 0.001 0.000 0.316 37 V C -0.170 176.101 176.094 0.295 0.000 1.077 37 V CA -1.265 61.164 62.300 0.216 0.000 0.977 37 V CB 2.023 33.870 31.823 0.040 0.000 1.039 37 V HN 0.572 nan 8.190 nan 0.000 0.441 38 R N 2.158 122.740 120.500 0.137 0.000 2.808 38 R HA 0.765 5.106 4.340 0.001 0.000 0.272 38 R C -1.349 174.951 176.300 0.000 0.000 0.995 38 R CA -0.882 55.169 56.100 -0.081 0.000 0.917 38 R CB 2.249 32.195 30.300 -0.590 0.000 1.217 38 R HN 0.653 nan 8.270 nan 0.000 0.471 39 Q N 1.828 121.586 119.800 -0.069 0.000 2.294 39 Q HA 0.463 4.803 4.340 0.001 0.000 0.264 39 Q C -1.352 174.616 176.000 -0.054 0.000 0.992 39 Q CA -0.574 55.238 55.803 0.016 0.000 0.747 39 Q CB 2.185 31.016 28.738 0.155 0.000 1.262 39 Q HN 0.838 nan 8.270 nan 0.000 0.452 40 A N 4.655 127.456 122.820 -0.032 0.000 2.386 40 A HA 0.507 4.827 4.320 0.001 0.000 0.248 40 A C -2.298 175.291 177.584 0.008 0.000 1.082 40 A CA -1.108 50.920 52.037 -0.015 0.000 0.789 40 A CB -0.138 18.868 19.000 0.009 0.000 1.025 40 A HN 0.560 nan 8.150 nan 0.000 0.490 41 P HA 0.151 nan 4.420 nan 0.000 0.258 41 P C 0.852 178.170 177.300 0.030 0.000 1.172 41 P CA 2.113 65.228 63.100 0.024 0.000 0.762 41 P CB 0.223 31.946 31.700 0.038 0.000 0.764 42 G N 2.177 110.993 108.800 0.027 0.000 2.305 42 G HA2 -0.286 3.674 3.960 0.001 0.000 0.287 42 G HA3 -0.286 3.674 3.960 0.001 0.000 0.287 42 G C 0.110 175.025 174.900 0.025 0.000 1.036 42 G CA 0.439 45.554 45.100 0.026 0.000 0.887 42 G HN 0.544 nan 8.290 nan 0.000 0.505 43 K N -1.353 119.062 120.400 0.026 0.000 1.857 43 K HA 0.752 5.072 4.320 0.001 0.000 0.252 43 K C 0.704 177.321 176.600 0.028 0.000 0.924 43 K CA -0.571 55.732 56.287 0.027 0.000 0.788 43 K CB 0.545 33.064 32.500 0.031 0.000 1.861 43 K HN 0.349 nan 8.250 nan 0.000 0.658 44 G N 0.444 109.265 108.800 0.035 0.000 2.597 44 G HA2 0.545 4.505 3.960 0.001 0.000 0.317 44 G HA3 0.545 4.505 3.960 0.001 0.000 0.317 44 G C -0.889 174.047 174.900 0.060 0.000 1.230 44 G CA -0.939 44.184 45.100 0.038 0.000 0.996 44 G HN 0.275 nan 8.290 nan 0.000 0.490 45 L N 1.588 122.850 121.223 0.065 0.000 2.342 45 L HA 0.278 4.618 4.340 0.001 0.000 0.285 45 L C -0.047 176.896 176.870 0.121 0.000 1.095 45 L CA -0.463 54.443 54.840 0.110 0.000 0.843 45 L CB 0.376 42.495 42.059 0.100 0.000 1.201 45 L HN 0.053 nan 8.230 nan 0.000 0.445 46 K N 3.379 123.852 120.400 0.122 0.000 2.263 46 K HA 0.151 4.471 4.320 0.001 0.000 0.272 46 K C -0.630 176.075 176.600 0.175 0.000 1.033 46 K CA -0.572 55.799 56.287 0.140 0.000 0.884 46 K CB 1.362 33.921 32.500 0.099 0.000 1.107 46 K HN 0.400 nan 8.250 nan 0.000 0.460 47 W N 4.834 126.158 121.300 0.040 0.000 2.181 47 W HA 0.072 4.732 4.660 0.000 0.000 0.335 47 W C 0.370 176.906 176.519 0.029 0.000 1.310 47 W CA 0.059 57.437 57.345 0.056 0.000 1.226 47 W CB 0.367 29.917 29.460 0.149 0.000 1.155 47 W HN 0.638 nan 8.180 nan 0.000 0.565 48 I N 3.347 123.431 120.570 -0.811 0.000 3.578 48 I HA 0.461 4.631 4.170 0.001 0.000 0.238 48 I C 1.268 176.412 176.117 -1.621 0.000 1.080 48 I CA 0.259 60.950 61.300 -1.015 0.000 1.538 48 I CB -0.445 37.158 38.000 -0.663 0.000 1.477 48 I HN 0.497 nan 8.210 nan 0.000 0.464 49 G N 0.598 108.623 108.800 -1.291 0.000 2.695 49 G HA2 0.646 4.606 3.960 0.001 0.000 0.290 49 G HA3 0.646 4.606 3.960 0.001 0.000 0.290 49 G C -1.853 172.969 174.900 -0.130 0.000 1.410 49 G CA -0.325 44.203 45.100 -0.954 0.000 0.844 49 G HN 0.316 nan 8.290 nan 0.000 0.478 50 E N -0.531 119.770 120.200 0.168 0.000 2.263 50 E HA 0.616 4.966 4.350 0.001 0.000 0.268 50 E C -1.424 175.302 176.600 0.210 0.000 0.884 50 E CA -0.812 55.802 56.400 0.358 0.000 0.766 50 E CB 2.721 32.727 29.700 0.510 0.000 1.196 50 E HN 0.452 nan 8.360 nan 0.000 0.416 51 I N 3.246 123.916 120.570 0.166 0.000 2.460 51 I HA 0.268 4.438 4.170 0.001 0.000 0.298 51 I C -0.219 175.828 176.117 -0.117 0.000 0.989 51 I CA -0.840 60.477 61.300 0.028 0.000 1.173 51 I CB 1.046 39.067 38.000 0.034 0.000 1.338 51 I HN 0.760 nan 8.210 nan 0.000 0.456 52 N N 7.355 125.724 118.700 -0.553 0.000 2.366 52 N HA 0.361 5.102 4.740 0.001 0.000 0.277 52 N C -2.416 172.714 175.510 -0.634 0.000 1.275 52 N CA -1.488 50.826 53.050 -1.227 0.000 0.964 52 N CB -0.561 36.731 38.487 -1.991 0.000 1.167 52 N HN 0.229 nan 8.380 nan 0.000 0.568 53 P HA -0.069 nan 4.420 nan 0.000 0.216 53 P C 0.927 178.094 177.300 -0.221 0.000 1.153 53 P CA 1.385 64.289 63.100 -0.327 0.000 0.844 53 P CB -0.023 31.522 31.700 -0.257 0.000 0.787 54 V N -4.336 115.439 119.914 -0.232 0.000 3.415 54 V HA 0.215 4.335 4.120 0.001 0.000 0.325 54 V C 0.458 176.481 176.094 -0.118 0.000 1.313 54 V CA 0.160 62.375 62.300 -0.141 0.000 1.228 54 V CB -1.643 30.108 31.823 -0.121 0.000 1.131 54 V HN 0.093 nan 8.190 nan 0.000 0.433 55 S N 0.254 115.874 115.700 -0.134 0.000 3.319 55 S HA -0.282 4.189 4.470 0.001 0.000 0.319 55 S C 1.493 176.049 174.600 -0.073 0.000 1.236 55 S CA 1.491 59.643 58.200 -0.079 0.000 0.964 55 S CB -2.177 61.014 63.200 -0.015 0.000 1.040 55 S HN 1.334 nan 8.310 nan 0.000 0.620 56 S N -0.587 115.042 115.700 -0.118 0.000 2.468 56 S HA 0.167 4.638 4.470 0.001 0.000 0.226 56 S C 0.653 175.214 174.600 -0.065 0.000 1.051 56 S CA 0.518 58.672 58.200 -0.077 0.000 0.943 56 S CB 0.243 63.397 63.200 -0.077 0.000 0.810 56 S HN 0.412 nan 8.310 nan 0.000 0.509 57 T N 2.671 117.151 114.554 -0.124 0.000 2.767 57 T HA 0.680 5.031 4.350 0.001 0.000 0.284 57 T C -0.739 173.943 174.700 -0.030 0.000 0.973 57 T CA -0.311 61.759 62.100 -0.049 0.000 0.996 57 T CB 0.912 69.772 68.868 -0.013 0.000 0.927 57 T HN 0.296 nan 8.240 nan 0.000 0.456 58 I N 4.108 124.703 120.570 0.042 0.000 2.512 58 I HA 0.385 4.555 4.170 0.001 0.000 0.287 58 I C -0.554 175.570 176.117 0.011 0.000 1.069 58 I CA -0.941 60.359 61.300 0.002 0.000 1.056 58 I CB 1.791 39.804 38.000 0.022 0.000 1.229 58 I HN 0.452 nan 8.210 nan 0.000 0.429 59 N N 5.101 123.771 118.700 -0.051 0.000 2.362 59 N HA 0.626 5.367 4.740 0.001 0.000 0.299 59 N C -1.487 173.868 175.510 -0.258 0.000 1.170 59 N CA -0.616 52.476 53.050 0.070 0.000 0.825 59 N CB 2.320 40.989 38.487 0.303 0.000 1.299 59 N HN 0.346 nan 8.380 nan 0.000 0.502 60 Y N -0.980 119.357 120.300 0.062 0.000 2.534 60 Y HA 0.236 4.787 4.550 0.001 0.000 0.345 60 Y C 0.829 176.665 175.900 -0.106 0.000 1.031 60 Y CA -0.805 57.166 58.100 -0.215 0.000 1.022 60 Y CB 1.480 39.889 38.460 -0.086 0.000 1.292 60 Y HN 0.341 nan 8.280 nan 0.000 0.459 61 T N 3.387 117.836 114.554 -0.175 0.000 2.908 61 T HA 0.089 4.439 4.350 0.001 0.000 0.325 61 T C -2.484 172.321 174.700 0.174 0.000 1.092 61 T CA -0.799 61.367 62.100 0.111 0.000 1.125 61 T CB 0.109 68.985 68.868 0.014 0.000 1.016 61 T HN 0.272 nan 8.240 nan 0.000 0.550 62 P HA 0.095 nan 4.420 nan 0.000 0.255 62 P C -0.851 176.542 177.300 0.156 0.000 1.161 62 P CA 0.369 63.562 63.100 0.155 0.000 0.768 62 P CB 0.076 31.858 31.700 0.137 0.000 0.746 63 S N 2.470 118.252 115.700 0.136 0.000 2.661 63 S HA 0.584 5.054 4.470 0.001 0.000 0.268 63 S C -0.951 173.677 174.600 0.046 0.000 1.162 63 S CA -1.008 57.272 58.200 0.133 0.000 0.817 63 S CB 0.745 64.109 63.200 0.273 0.000 1.141 63 S HN 0.144 nan 8.310 nan 0.000 0.477 64 L N 1.367 122.589 121.223 -0.001 0.000 2.440 64 L HA 0.518 4.858 4.340 0.001 0.000 0.262 64 L C 1.568 178.389 176.870 -0.081 0.000 1.072 64 L CA -1.063 53.755 54.840 -0.036 0.000 0.798 64 L CB 0.532 42.569 42.059 -0.038 0.000 1.307 64 L HN 0.917 nan 8.230 nan 0.000 0.475 65 K N 0.044 120.401 120.400 -0.073 0.000 2.209 65 K HA -0.291 4.030 4.320 0.001 0.000 0.220 65 K C 0.103 176.626 176.600 -0.128 0.000 1.002 65 K CA 2.439 58.676 56.287 -0.084 0.000 0.947 65 K CB -0.172 32.289 32.500 -0.065 0.000 0.891 65 K HN 0.551 nan 8.250 nan 0.000 0.476 66 D N -1.927 118.389 120.400 -0.139 0.000 2.615 66 D HA 0.049 4.690 4.640 0.001 0.000 0.274 66 D C 0.630 176.815 176.300 -0.193 0.000 1.512 66 D CA -0.109 53.797 54.000 -0.158 0.000 0.803 66 D CB 0.525 41.260 40.800 -0.108 0.000 1.182 66 D HN -0.036 nan 8.370 nan 0.000 0.473 67 K N 0.380 120.636 120.400 -0.240 0.000 2.071 67 K HA -0.144 4.177 4.320 0.001 0.000 0.217 67 K C -0.051 176.198 176.600 -0.585 0.000 1.054 67 K CA 1.413 57.443 56.287 -0.428 0.000 0.937 67 K CB -0.153 32.048 32.500 -0.498 0.000 0.719 67 K HN 0.062 nan 8.250 nan 0.000 0.454 68 F N -0.536 119.328 119.950 -0.143 0.000 2.492 68 F HA 0.488 5.015 4.527 0.001 0.000 0.327 68 F C -0.260 175.499 175.800 -0.068 0.000 1.079 68 F CA -1.144 56.814 58.000 -0.070 0.000 0.967 68 F CB 1.518 40.562 39.000 0.073 0.000 1.169 68 F HN -0.250 nan 8.300 nan 0.000 0.472 69 I N 4.193 124.917 120.570 0.257 0.000 2.503 69 I HA 0.321 4.491 4.170 0.001 0.000 0.282 69 I C -1.017 175.272 176.117 0.287 0.000 1.059 69 I CA -0.268 61.196 61.300 0.274 0.000 1.081 69 I CB 1.588 39.656 38.000 0.112 0.000 1.210 69 I HN 0.460 nan 8.210 nan 0.000 0.450 70 I N 5.768 126.552 120.570 0.356 0.000 2.269 70 I HA 0.182 4.352 4.170 0.001 0.000 0.293 70 I C 0.789 177.036 176.117 0.217 0.000 1.106 70 I CA 0.140 61.572 61.300 0.221 0.000 1.248 70 I CB 0.603 38.672 38.000 0.115 0.000 1.444 70 I HN 0.663 nan 8.210 nan 0.000 0.497 71 S N 6.986 122.838 115.700 0.253 0.000 2.758 71 S HA 0.895 5.365 4.470 0.001 0.000 0.292 71 S C -0.241 174.566 174.600 0.345 0.000 1.131 71 S CA -0.793 57.551 58.200 0.239 0.000 0.997 71 S CB 2.026 65.331 63.200 0.175 0.000 1.111 71 S HN 0.736 nan 8.310 nan 0.000 0.552 72 R N -0.881 119.807 120.500 0.313 0.000 2.692 72 R HA 0.653 4.993 4.340 0.001 0.000 0.269 72 R C -2.526 173.961 176.300 0.312 0.000 1.030 72 R CA -0.697 55.623 56.100 0.366 0.000 0.882 72 R CB 0.870 31.344 30.300 0.289 0.000 1.250 72 R HN 0.619 nan 8.270 nan 0.000 0.465 73 D N 0.488 121.088 120.400 0.334 0.000 2.358 73 D HA 0.305 4.945 4.640 0.001 0.000 0.253 73 D C -0.516 175.904 176.300 0.201 0.000 1.288 73 D CA -0.644 53.502 54.000 0.242 0.000 0.950 73 D CB 1.172 42.133 40.800 0.269 0.000 1.197 73 D HN 0.581 nan 8.370 nan 0.000 0.550 74 N N 2.341 121.157 118.700 0.194 0.000 2.443 74 N HA -0.080 4.660 4.740 0.001 0.000 0.184 74 N C 1.688 177.268 175.510 0.116 0.000 1.037 74 N CA 0.978 54.155 53.050 0.211 0.000 0.896 74 N CB 0.011 38.585 38.487 0.144 0.000 0.959 74 N HN 0.584 nan 8.380 nan 0.000 0.442 75 A N 0.526 123.392 122.820 0.077 0.000 1.972 75 A HA -0.089 4.231 4.320 0.001 0.000 0.219 75 A C 1.922 179.514 177.584 0.012 0.000 1.169 75 A CA 1.307 53.368 52.037 0.041 0.000 0.635 75 A CB -0.073 18.951 19.000 0.040 0.000 0.810 75 A HN 0.159 nan 8.150 nan 0.000 0.446 76 K N -0.995 119.407 120.400 0.004 0.000 2.358 76 K HA 0.083 4.404 4.320 0.001 0.000 0.200 76 K C -0.669 175.814 176.600 -0.196 0.000 1.030 76 K CA 0.359 56.613 56.287 -0.055 0.000 1.097 76 K CB 0.450 32.948 32.500 -0.002 0.000 0.862 76 K HN 0.300 nan 8.250 nan 0.000 0.534 77 D N 1.340 121.575 120.400 -0.275 0.000 2.751 77 D HA -0.134 4.506 4.640 0.001 0.000 0.233 77 D C -0.772 174.836 176.300 -1.153 0.000 1.149 77 D CA 1.338 54.829 54.000 -0.849 0.000 0.682 77 D CB -1.435 38.996 40.800 -0.615 0.000 1.068 77 D HN 0.111 nan 8.370 nan 0.000 0.429 78 T N 0.138 114.312 114.554 -0.634 0.000 2.829 78 T HA 0.599 4.950 4.350 0.001 0.000 0.280 78 T C 0.038 174.562 174.700 -0.293 0.000 0.999 78 T CA -0.752 61.054 62.100 -0.489 0.000 0.983 78 T CB 2.220 70.835 68.868 -0.422 0.000 0.968 78 T HN 0.074 nan 8.240 nan 0.000 0.446 79 L N 3.294 124.374 121.223 -0.238 0.000 2.334 79 L HA 0.700 5.041 4.340 0.001 0.000 0.275 79 L C -1.506 175.287 176.870 -0.128 0.000 1.036 79 L CA -0.348 54.507 54.840 0.025 0.000 0.807 79 L CB 0.655 42.784 42.059 0.117 0.000 1.231 79 L HN 0.638 nan 8.230 nan 0.000 0.438 80 Y N 3.678 124.218 120.300 0.401 0.000 2.693 80 Y HA 0.771 5.321 4.550 0.001 0.000 0.331 80 Y C -0.970 175.066 175.900 0.226 0.000 1.092 80 Y CA -1.046 57.239 58.100 0.307 0.000 1.131 80 Y CB 1.585 40.131 38.460 0.142 0.000 1.318 80 Y HN 0.465 nan 8.280 nan 0.000 0.510 81 L N 1.506 122.793 121.223 0.107 0.000 2.811 81 L HA 0.351 4.691 4.340 0.001 0.000 0.251 81 L C -1.678 175.095 176.870 -0.161 0.000 0.971 81 L CA -0.276 54.435 54.840 -0.215 0.000 0.990 81 L CB 1.226 42.672 42.059 -1.021 0.000 1.320 81 L HN 0.667 nan 8.230 nan 0.000 0.473 82 Q N 3.708 123.484 119.800 -0.040 0.000 2.304 82 Q HA 0.667 5.007 4.340 0.001 0.000 0.260 82 Q C -0.875 175.072 176.000 -0.090 0.000 0.965 82 Q CA 0.365 56.127 55.803 -0.068 0.000 0.898 82 Q CB 1.397 30.111 28.738 -0.041 0.000 1.196 82 Q HN 0.651 nan 8.270 nan 0.000 0.402 83 I N 1.677 122.153 120.570 -0.157 0.000 2.436 83 I HA 0.355 4.526 4.170 0.001 0.000 0.289 83 I C -0.395 175.600 176.117 -0.204 0.000 1.010 83 I CA -0.537 60.627 61.300 -0.226 0.000 1.098 83 I CB 2.000 39.844 38.000 -0.259 0.000 1.266 83 I HN 0.506 nan 8.210 nan 0.000 0.434 84 S N 4.410 119.968 115.700 -0.236 0.000 2.718 84 S HA 0.417 4.887 4.470 0.001 0.000 0.300 84 S C -0.349 174.153 174.600 -0.164 0.000 1.117 84 S CA -0.998 57.100 58.200 -0.171 0.000 1.002 84 S CB 1.130 64.236 63.200 -0.156 0.000 1.092 84 S HN 0.514 nan 8.310 nan 0.000 0.542 85 K N 0.420 120.751 120.400 -0.115 0.000 3.903 85 K HA -0.139 4.182 4.320 0.001 0.000 0.275 85 K C -0.776 175.768 176.600 -0.092 0.000 0.825 85 K CA 0.143 56.375 56.287 -0.091 0.000 0.684 85 K CB -2.368 30.082 32.500 -0.084 0.000 1.707 85 K HN 0.412 nan 8.250 nan 0.000 0.435 86 V N 2.525 122.390 119.914 -0.081 0.000 2.470 86 V HA 0.071 4.191 4.120 0.001 0.000 0.276 86 V C 1.364 177.436 176.094 -0.038 0.000 1.040 86 V CA -0.148 62.108 62.300 -0.073 0.000 1.008 86 V CB 0.611 32.396 31.823 -0.064 0.000 0.990 86 V HN 0.516 nan 8.190 nan 0.000 0.477 87 R N 3.409 123.891 120.500 -0.031 0.000 2.674 87 R HA 0.426 4.766 4.340 0.001 0.000 0.266 87 R C 1.346 177.657 176.300 0.019 0.000 1.016 87 R CA 0.084 56.181 56.100 -0.005 0.000 1.062 87 R CB 1.152 31.447 30.300 -0.007 0.000 1.142 87 R HN 0.595 nan 8.270 nan 0.000 0.517 88 S N 0.044 115.763 115.700 0.031 0.000 2.469 88 S HA -0.149 4.321 4.470 0.001 0.000 0.238 88 S C 1.090 175.724 174.600 0.058 0.000 0.998 88 S CA 1.303 59.533 58.200 0.050 0.000 0.957 88 S CB -0.192 63.038 63.200 0.051 0.000 0.764 88 S HN 0.777 nan 8.310 nan 0.000 0.514 89 E N 1.341 121.572 120.200 0.051 0.000 2.401 89 E HA -0.057 4.294 4.350 0.001 0.000 0.199 89 E C 1.059 177.710 176.600 0.084 0.000 1.023 89 E CA 1.025 57.462 56.400 0.062 0.000 0.859 89 E CB -0.100 29.634 29.700 0.057 0.000 0.780 89 E HN 0.625 nan 8.360 nan 0.000 0.523 90 D N -0.620 119.836 120.400 0.094 0.000 2.333 90 D HA -0.028 4.613 4.640 0.001 0.000 0.208 90 D C 0.095 176.513 176.300 0.198 0.000 0.984 90 D CA 0.399 54.497 54.000 0.164 0.000 0.873 90 D CB -0.021 40.853 40.800 0.124 0.000 0.935 90 D HN -0.017 nan 8.370 nan 0.000 0.521 91 T N 1.867 116.499 114.554 0.131 0.000 2.708 91 T HA 0.347 4.697 4.350 0.001 0.000 0.271 91 T C 0.191 174.945 174.700 0.090 0.000 0.985 91 T CA 0.165 62.339 62.100 0.124 0.000 1.229 91 T CB 0.080 69.006 68.868 0.098 0.000 0.934 91 T HN 0.148 nan 8.240 nan 0.000 0.522 92 A N 3.623 126.503 122.820 0.100 0.000 2.536 92 A HA 0.715 5.035 4.320 0.001 0.000 0.293 92 A C -1.442 176.105 177.584 -0.063 0.000 1.119 92 A CA -0.945 51.057 52.037 -0.058 0.000 0.654 92 A CB 0.857 19.715 19.000 -0.237 0.000 1.291 92 A HN 0.676 nan 8.150 nan 0.000 0.439 93 L N 0.232 121.355 121.223 -0.165 0.000 2.326 93 L HA 0.687 5.027 4.340 0.001 0.000 0.278 93 L C -1.503 175.162 176.870 -0.341 0.000 1.092 93 L CA -0.009 54.722 54.840 -0.181 0.000 0.810 93 L CB 0.552 42.455 42.059 -0.260 0.000 1.153 93 L HN 0.553 nan 8.230 nan 0.000 0.439 94 Y N 4.529 124.751 120.300 -0.130 0.000 2.334 94 Y HA 0.426 4.976 4.550 0.001 0.000 0.336 94 Y C -0.919 175.057 175.900 0.126 0.000 0.960 94 Y CA -0.221 57.921 58.100 0.071 0.000 1.164 94 Y CB 0.931 39.476 38.460 0.141 0.000 1.155 94 Y HN 0.440 nan 8.280 nan 0.000 0.478 95 Y N 2.025 122.589 120.300 0.440 0.000 2.323 95 Y HA 0.384 4.934 4.550 0.001 0.000 0.331 95 Y C 0.260 176.247 175.900 0.146 0.000 1.092 95 Y CA -1.117 57.181 58.100 0.330 0.000 1.150 95 Y CB 1.153 39.858 38.460 0.409 0.000 1.200 95 Y HN 0.612 nan 8.280 nan 0.000 0.472 96 c N 3.800 122.379 118.600 -0.035 0.000 2.273 96 c HA 0.933 5.504 4.570 0.001 0.000 0.328 96 c C -0.157 173.768 174.090 -0.274 0.000 1.275 96 c CA -0.336 55.617 56.329 -0.626 0.000 1.704 96 c CB -1.597 40.343 42.510 -0.950 0.000 2.326 96 c HN 0.889 nan 8.230 nan 0.000 0.517 97 A N 6.603 129.243 122.820 -0.300 0.000 2.449 97 A HA 0.787 5.107 4.320 0.001 0.000 0.302 97 A C -0.655 176.849 177.584 -0.133 0.000 1.048 97 A CA -0.639 51.231 52.037 -0.278 0.000 0.708 97 A CB 1.108 19.680 19.000 -0.712 0.000 1.274 97 A HN 0.956 nan 8.150 nan 0.000 0.410 98 R N 3.140 123.575 120.500 -0.108 0.000 2.254 98 R HA 0.491 4.832 4.340 0.001 0.000 0.318 98 R C -1.113 175.236 176.300 0.080 0.000 1.031 98 R CA -0.302 55.781 56.100 -0.028 0.000 0.905 98 R CB 0.271 30.425 30.300 -0.242 0.000 1.050 98 R HN 0.763 nan 8.270 nan 0.000 0.456 99 L N 4.327 125.693 121.223 0.239 0.000 2.421 99 L HA 0.448 4.788 4.340 0.001 0.000 0.263 99 L C -0.616 176.531 176.870 0.461 0.000 1.122 99 L CA -0.414 54.592 54.840 0.277 0.000 0.804 99 L CB 0.656 42.872 42.059 0.262 0.000 1.150 99 L HN 0.658 nan 8.230 nan 0.000 0.457 100 Y N 0.537 120.827 120.300 -0.016 0.000 2.810 100 Y HA 0.288 4.839 4.550 0.001 0.000 0.355 100 Y C -1.328 173.695 175.900 -1.463 0.000 1.211 100 Y CA -1.238 56.511 58.100 -0.586 0.000 1.112 100 Y CB 1.128 39.394 38.460 -0.324 0.000 1.383 100 Y HN 0.427 nan 8.280 nan 0.000 0.458 101 Y N 0.073 119.177 120.300 -1.993 0.000 2.598 101 Y HA 0.909 5.460 4.550 0.001 0.000 0.340 101 Y C 0.256 175.559 175.900 -0.996 0.000 1.038 101 Y CA -0.508 56.528 58.100 -1.773 0.000 1.100 101 Y CB 1.397 38.544 38.460 -2.190 0.000 1.281 101 Y HN 0.641 nan 8.280 nan 0.000 0.488 102 G N 0.105 108.641 108.800 -0.440 0.000 2.606 102 G HA2 -0.024 3.937 3.960 0.001 0.000 0.213 102 G HA3 -0.024 3.937 3.960 0.001 0.000 0.213 102 G C 0.167 175.023 174.900 -0.073 0.000 2.020 102 G CA -0.139 44.868 45.100 -0.155 0.000 0.814 102 G HN 0.642 nan 8.290 nan 0.000 0.685 103 Y N 0.991 121.327 120.300 0.060 0.000 2.509 103 Y HA 0.247 4.798 4.550 0.001 0.000 0.293 103 Y C 2.253 178.129 175.900 -0.041 0.000 1.133 103 Y CA 0.739 58.873 58.100 0.055 0.000 1.283 103 Y CB 0.397 38.928 38.460 0.119 0.000 1.001 103 Y HN 0.491 nan 8.280 nan 0.000 0.555 104 G N -3.052 105.768 108.800 0.033 0.000 3.272 104 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 104 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 104 G C -0.533 174.127 174.900 -0.401 0.000 0.952 104 G CA -0.735 44.172 45.100 -0.322 0.000 0.833 104 G HN 0.120 nan 8.290 nan 0.000 0.608 105 Y N 0.231 120.525 120.300 -0.010 0.000 2.316 105 Y HA 0.610 5.161 4.550 0.001 0.000 0.331 105 Y C 0.259 176.153 175.900 -0.011 0.000 1.083 105 Y CA -0.781 57.353 58.100 0.058 0.000 1.206 105 Y CB 0.600 39.098 38.460 0.062 0.000 1.195 105 Y HN 0.154 nan 8.280 nan 0.000 0.497 106 W N 4.226 125.440 121.300 -0.144 0.000 2.449 106 W HA 0.442 5.103 4.660 0.001 0.000 0.331 106 W C -0.744 175.618 176.519 -0.262 0.000 1.119 106 W CA -0.657 56.484 57.345 -0.340 0.000 1.240 106 W CB 0.734 29.909 29.460 -0.474 0.000 1.251 106 W HN 0.425 nan 8.180 nan 0.000 0.576 107 Y N -0.528 119.759 120.300 -0.022 0.000 2.634 107 Y HA 0.727 5.277 4.550 0.000 0.000 0.340 107 Y C -1.308 174.474 175.900 -0.196 0.000 1.058 107 Y CA -3.571 54.488 58.100 -0.068 0.000 1.081 107 Y CB 0.301 38.800 38.460 0.066 0.000 1.295 107 Y HN 0.233 nan 8.280 nan 0.000 0.487 108 F N 2.058 122.232 119.950 0.374 0.000 2.335 108 F HA 0.264 4.791 4.527 0.000 0.000 0.365 108 F C 0.999 176.914 175.800 0.192 0.000 1.122 108 F CA -0.420 57.628 58.000 0.080 0.000 1.151 108 F CB 0.590 39.423 39.000 -0.280 0.000 1.282 108 F HN 0.737 nan 8.300 nan 0.000 0.513 109 D N 2.211 122.808 120.400 0.329 0.000 2.087 109 D HA -0.087 4.553 4.640 0.001 0.000 0.203 109 D C 0.072 176.453 176.300 0.135 0.000 0.976 109 D CA 1.410 55.566 54.000 0.259 0.000 0.865 109 D CB 0.254 41.208 40.800 0.257 0.000 1.005 109 D HN 0.116 nan 8.370 nan 0.000 0.449 110 V N 0.797 120.722 119.914 0.018 0.000 2.398 110 V HA 0.310 4.431 4.120 0.001 0.000 0.286 110 V C -0.748 175.390 176.094 0.074 0.000 1.026 110 V CA -0.722 61.586 62.300 0.013 0.000 0.868 110 V CB 1.193 32.904 31.823 -0.188 0.000 0.982 110 V HN 0.215 nan 8.190 nan 0.000 0.443 111 W N 2.697 123.958 121.300 -0.065 0.000 2.516 111 W HA 0.705 5.365 4.660 0.000 0.000 0.343 111 W C 0.937 177.445 176.519 -0.018 0.000 1.094 111 W CA -0.103 57.213 57.345 -0.048 0.000 1.250 111 W CB 0.983 30.354 29.460 -0.148 0.000 1.308 111 W HN 0.743 nan 8.180 nan 0.000 0.588 112 G N 0.292 109.262 108.800 0.282 0.000 2.485 112 G HA2 0.430 4.391 3.960 0.001 0.000 0.260 112 G HA3 0.430 4.391 3.960 0.001 0.000 0.260 112 G C 0.363 175.455 174.900 0.321 0.000 1.459 112 G CA 0.176 45.409 45.100 0.223 0.000 1.060 112 G HN 0.640 nan 8.290 nan 0.000 0.546 113 A N -2.539 120.442 122.820 0.268 0.000 2.070 113 A HA 0.632 4.953 4.320 0.001 0.000 0.202 113 A C 1.147 178.867 177.584 0.226 0.000 1.277 113 A CA 1.325 53.502 52.037 0.234 0.000 0.872 113 A CB -0.090 18.982 19.000 0.119 0.000 0.933 113 A HN 2.479 nan 8.150 nan 0.000 0.475 114 G N -1.029 107.860 108.800 0.148 0.000 2.906 114 G HA2 0.246 4.207 3.960 0.001 0.000 0.686 114 G HA3 0.246 4.207 3.960 0.001 0.000 0.686 114 G C -0.554 174.348 174.900 0.003 0.000 1.170 114 G CA -0.424 44.638 45.100 -0.064 0.000 0.775 114 G HN 0.699 nan 8.290 nan 0.000 0.630 115 T N 1.383 115.976 114.554 0.065 0.000 2.888 115 T HA 0.763 5.113 4.350 0.001 0.000 0.284 115 T C 0.222 174.963 174.700 0.068 0.000 1.017 115 T CA -0.399 61.740 62.100 0.065 0.000 1.022 115 T CB 1.897 70.824 68.868 0.099 0.000 1.013 115 T HN 0.750 nan 8.240 nan 0.000 0.465 116 T N 2.180 116.744 114.554 0.016 0.000 2.771 116 T HA 0.515 4.866 4.350 0.001 0.000 0.281 116 T C -0.208 174.515 174.700 0.037 0.000 0.982 116 T CA -0.553 61.562 62.100 0.024 0.000 0.978 116 T CB 1.000 69.838 68.868 -0.049 0.000 0.930 116 T HN 0.362 nan 8.240 nan 0.000 0.447 117 V N 4.038 124.025 119.914 0.122 0.000 2.398 117 V HA 0.493 4.614 4.120 0.001 0.000 0.286 117 V C 0.094 176.236 176.094 0.081 0.000 1.026 117 V CA -0.613 61.739 62.300 0.086 0.000 0.868 117 V CB 1.754 33.643 31.823 0.109 0.000 0.982 117 V HN 1.016 nan 8.190 nan 0.000 0.443 118 T N 4.206 118.784 114.554 0.041 0.000 2.833 118 T HA 0.394 4.745 4.350 0.001 0.000 0.297 118 T C -0.343 174.414 174.700 0.095 0.000 1.015 118 T CA -0.418 61.716 62.100 0.058 0.000 0.963 118 T CB 1.307 70.167 68.868 -0.013 0.000 0.955 118 T HN 0.298 nan 8.240 nan 0.000 0.449 119 V N 3.368 123.346 119.914 0.106 0.000 2.405 119 V HA 0.657 4.777 4.120 0.001 0.000 0.264 119 V C 0.447 176.621 176.094 0.132 0.000 1.048 119 V CA -0.028 62.330 62.300 0.097 0.000 0.966 119 V CB 0.565 32.432 31.823 0.072 0.000 1.015 119 V HN 0.950 nan 8.190 nan 0.000 0.477 120 S N 2.717 118.502 115.700 0.142 0.000 2.595 120 S HA 0.330 4.801 4.470 0.001 0.000 0.270 120 S C 0.821 175.482 174.600 0.101 0.000 1.145 120 S CA 0.011 58.300 58.200 0.149 0.000 0.825 120 S CB 2.026 65.393 63.200 0.278 0.000 1.107 120 S HN 0.660 nan 8.310 nan 0.000 0.461 121 S N 1.122 116.850 115.700 0.047 0.000 2.489 121 S HA 0.255 4.725 4.470 0.001 0.000 0.228 121 S C 1.119 175.717 174.600 -0.005 0.000 0.995 121 S CA 0.530 58.737 58.200 0.012 0.000 0.934 121 S CB -0.442 62.748 63.200 -0.017 0.000 0.771 121 S HN 0.946 nan 8.310 nan 0.000 0.522 122 A N 1.912 124.712 122.820 -0.033 0.000 2.307 122 A HA 0.399 4.719 4.320 0.001 0.000 0.271 122 A C 0.320 177.906 177.584 0.004 0.000 1.188 122 A CA 0.014 51.969 52.037 -0.137 0.000 0.810 122 A CB 0.130 18.779 19.000 -0.585 0.000 1.123 122 A HN 0.307 nan 8.150 nan 0.000 0.509 123 K N -0.105 120.290 120.400 -0.008 0.000 2.244 123 K HA 0.394 4.714 4.320 0.001 0.000 0.260 123 K C -0.813 175.920 176.600 0.221 0.000 0.951 123 K CA -0.187 56.152 56.287 0.088 0.000 0.826 123 K CB 1.490 34.013 32.500 0.037 0.000 1.108 123 K HN 0.646 nan 8.250 nan 0.000 0.433 124 T N 2.700 117.399 114.554 0.240 0.000 2.831 124 T HA 0.038 4.388 4.350 0.001 0.000 0.291 124 T C -0.252 174.580 174.700 0.220 0.000 0.981 124 T CA 0.381 62.651 62.100 0.283 0.000 1.174 124 T CB 0.087 69.079 68.868 0.208 0.000 0.929 124 T HN 0.431 nan 8.240 nan 0.000 0.532 125 T N 6.836 121.535 114.554 0.242 0.000 2.879 125 T HA 0.447 4.798 4.350 0.001 0.000 0.290 125 T C -2.612 172.084 174.700 -0.006 0.000 0.993 125 T CA -1.403 60.770 62.100 0.123 0.000 0.975 125 T CB 1.849 70.787 68.868 0.117 0.000 0.981 125 T HN 0.206 nan 8.240 nan 0.000 0.439 126 P HA 0.302 nan 4.420 nan 0.000 0.275 126 P C -2.522 174.703 177.300 -0.126 0.000 1.228 126 P CA -1.559 61.439 63.100 -0.171 0.000 0.786 126 P CB -0.209 31.468 31.700 -0.038 0.000 0.927 127 P HA 0.126 nan 4.420 nan 0.000 0.277 127 P C -0.640 176.609 177.300 -0.085 0.000 1.240 127 P CA -0.063 63.028 63.100 -0.016 0.000 0.798 127 P CB 0.615 32.279 31.700 -0.060 0.000 0.979 128 S N 0.582 116.209 115.700 -0.121 0.000 2.457 128 S HA 0.331 4.801 4.470 0.001 0.000 0.289 128 S C -0.036 174.241 174.600 -0.538 0.000 1.163 128 S CA -0.570 57.428 58.200 -0.336 0.000 1.078 128 S CB 0.453 63.430 63.200 -0.372 0.000 0.987 128 S HN 0.163 nan 8.310 nan 0.000 0.482 129 V N 5.081 124.694 119.914 -0.502 0.000 2.394 129 V HA 0.418 4.539 4.120 0.001 0.000 0.282 129 V C -1.214 174.593 176.094 -0.479 0.000 1.031 129 V CA -0.515 61.550 62.300 -0.391 0.000 0.881 129 V CB 0.388 32.093 31.823 -0.197 0.000 0.982 129 V HN 0.749 nan 8.190 nan 0.000 0.451 130 Y N 5.960 126.287 120.300 0.044 0.000 2.409 130 Y HA 0.568 5.118 4.550 0.001 0.000 0.343 130 Y C -2.298 173.643 175.900 0.069 0.000 0.973 130 Y CA -3.386 54.746 58.100 0.052 0.000 1.064 130 Y CB 1.871 40.364 38.460 0.054 0.000 1.207 130 Y HN 0.421 nan 8.280 nan 0.000 0.452 131 P HA 0.282 nan 4.420 nan 0.000 0.279 131 P C -0.811 176.600 177.300 0.184 0.000 1.239 131 P CA -0.241 62.978 63.100 0.197 0.000 0.789 131 P CB 1.443 33.251 31.700 0.180 0.000 0.933 132 L N 2.201 123.530 121.223 0.176 0.000 2.387 132 L HA 0.531 4.872 4.340 0.001 0.000 0.259 132 L C 0.533 177.439 176.870 0.060 0.000 1.050 132 L CA -0.592 54.320 54.840 0.121 0.000 0.922 132 L CB 0.795 42.928 42.059 0.124 0.000 1.280 132 L HN 0.372 nan 8.230 nan 0.000 0.449 133 A N 3.386 126.250 122.820 0.073 0.000 2.282 133 A HA 0.885 5.205 4.320 0.001 0.000 0.319 133 A C -2.461 175.163 177.584 0.065 0.000 1.121 133 A CA -1.472 50.598 52.037 0.055 0.000 0.836 133 A CB 0.408 19.534 19.000 0.209 0.000 1.146 133 A HN 0.317 nan 8.150 nan 0.000 0.494 134 P HA 0.311 nan 4.420 nan 0.000 0.271 134 P C 0.554 177.913 177.300 0.099 0.000 1.218 134 P CA 0.187 63.332 63.100 0.074 0.000 0.780 134 P CB 0.602 32.364 31.700 0.103 0.000 0.901 135 G N 0.761 109.600 108.800 0.065 0.000 2.716 135 G HA2 0.048 4.009 3.960 0.001 0.000 0.251 135 G HA3 0.048 4.009 3.960 0.001 0.000 0.251 135 G C 0.976 175.912 174.900 0.061 0.000 1.224 135 G CA -0.324 44.810 45.100 0.057 0.000 0.891 135 G HN 0.413 nan 8.290 nan 0.000 0.561 136 S N 0.281 116.009 115.700 0.047 0.000 2.428 136 S HA -0.017 4.454 4.470 0.001 0.000 0.230 136 S C 2.404 177.025 174.600 0.036 0.000 1.014 136 S CA 0.774 59.000 58.200 0.042 0.000 0.957 136 S CB -0.106 63.112 63.200 0.031 0.000 0.784 136 S HN 0.861 nan 8.310 nan 0.000 0.499 137 A N 1.450 124.289 122.820 0.031 0.000 2.253 137 A HA 0.396 4.717 4.320 0.001 0.000 0.203 137 A C 1.134 178.738 177.584 0.032 0.000 1.272 137 A CA 0.399 52.452 52.037 0.027 0.000 0.847 137 A CB -0.976 18.036 19.000 0.021 0.000 0.772 137 A HN 0.427 nan 8.150 nan 0.000 0.494 138 A N 0.355 123.202 122.820 0.045 0.000 3.132 138 A HA 0.319 4.639 4.320 0.001 0.000 0.288 138 A C 1.203 178.816 177.584 0.048 0.000 1.959 138 A CA 0.583 52.655 52.037 0.059 0.000 1.374 138 A CB -1.007 18.045 19.000 0.086 0.000 0.918 138 A HN 1.330 nan 8.150 nan 0.000 0.594 139 A N 2.763 125.605 122.820 0.037 0.000 2.478 139 A HA 0.457 4.778 4.320 0.001 0.000 0.239 139 A C 1.266 178.869 177.584 0.033 0.000 1.480 139 A CA 0.380 52.435 52.037 0.029 0.000 1.308 139 A CB -1.130 17.883 19.000 0.021 0.000 0.899 139 A HN 1.990 nan 8.150 nan 0.000 0.600 140 A N 0.513 123.362 122.820 0.048 0.000 2.577 140 A HA 0.331 4.651 4.320 0.001 0.000 0.289 140 A C 1.132 178.740 177.584 0.041 0.000 1.337 140 A CA 0.678 52.750 52.037 0.058 0.000 1.022 140 A CB -1.178 17.871 19.000 0.083 0.000 0.960 140 A HN 1.500 nan 8.150 nan 0.000 0.570 141 A N 2.601 125.439 122.820 0.030 0.000 2.292 141 A HA 0.481 4.802 4.320 0.001 0.000 0.265 141 A C 1.844 179.441 177.584 0.021 0.000 1.133 141 A CA 0.311 52.361 52.037 0.020 0.000 0.807 141 A CB -0.304 18.703 19.000 0.012 0.000 1.102 141 A HN 1.878 nan 8.150 nan 0.000 0.502 142 S N -0.270 115.438 115.700 0.014 0.000 2.389 142 S HA -0.165 4.306 4.470 0.001 0.000 0.231 142 S C 0.872 175.480 174.600 0.013 0.000 1.052 142 S CA 1.667 59.874 58.200 0.013 0.000 1.053 142 S CB -0.613 62.591 63.200 0.006 0.000 0.886 142 S HN 0.566 nan 8.310 nan 0.000 0.456 143 M N 0.777 120.379 119.600 0.004 0.000 2.644 143 M HA 0.688 5.168 4.480 0.001 0.000 0.316 143 M C -0.556 175.738 176.300 -0.010 0.000 1.200 143 M CA -0.668 54.627 55.300 -0.009 0.000 0.944 143 M CB 1.774 34.356 32.600 -0.030 0.000 1.691 143 M HN 0.133 nan 8.290 nan 0.000 0.471 144 V N 0.721 120.616 119.914 -0.032 0.000 2.823 144 V HA 0.654 4.774 4.120 0.001 0.000 0.312 144 V C -0.879 175.121 176.094 -0.158 0.000 1.072 144 V CA -0.170 62.096 62.300 -0.056 0.000 0.937 144 V CB 2.521 34.352 31.823 0.014 0.000 1.013 144 V HN 0.959 nan 8.190 nan 0.000 0.430 145 T N 7.285 121.737 114.554 -0.170 0.000 2.792 145 T HA 0.726 5.077 4.350 0.001 0.000 0.280 145 T C -0.778 173.751 174.700 -0.285 0.000 0.990 145 T CA -0.171 61.800 62.100 -0.215 0.000 0.960 145 T CB 0.837 69.632 68.868 -0.121 0.000 0.939 145 T HN 0.555 nan 8.240 nan 0.000 0.439 146 L N 1.685 122.669 121.223 -0.397 0.000 2.350 146 L HA 0.985 5.326 4.340 0.001 0.000 0.260 146 L C 0.399 177.077 176.870 -0.319 0.000 1.015 146 L CA -1.039 53.567 54.840 -0.390 0.000 0.821 146 L CB 2.294 43.985 42.059 -0.613 0.000 1.370 146 L HN 0.766 nan 8.230 nan 0.000 0.416 147 G N -0.582 108.178 108.800 -0.067 0.000 2.727 147 G HA2 0.671 4.631 3.960 0.001 0.000 0.289 147 G HA3 0.671 4.631 3.960 0.001 0.000 0.289 147 G C -1.568 173.597 174.900 0.441 0.000 1.418 147 G CA -0.615 44.603 45.100 0.197 0.000 0.818 147 G HN 0.945 nan 8.290 nan 0.000 0.486 148 c N -0.721 118.201 118.600 0.536 0.000 2.626 148 c HA 0.830 5.401 4.570 0.001 0.000 0.310 148 c C -0.544 173.671 174.090 0.208 0.000 1.191 148 c CA -1.162 55.339 56.329 0.287 0.000 1.517 148 c CB 0.492 43.077 42.510 0.125 0.000 2.102 148 c HN 0.859 nan 8.230 nan 0.000 0.479 149 L N 4.049 125.386 121.223 0.191 0.000 2.264 149 L HA 0.718 5.058 4.340 0.001 0.000 0.289 149 L C -0.449 176.499 176.870 0.131 0.000 1.044 149 L CA -0.007 54.950 54.840 0.195 0.000 0.807 149 L CB 1.264 43.472 42.059 0.248 0.000 1.192 149 L HN 0.729 nan 8.230 nan 0.000 0.425 150 V N 6.062 126.055 119.914 0.132 0.000 2.293 150 V HA 0.454 4.575 4.120 0.001 0.000 0.275 150 V C -0.111 176.108 176.094 0.207 0.000 1.021 150 V CA -0.596 61.769 62.300 0.108 0.000 0.815 150 V CB 0.579 32.473 31.823 0.118 0.000 1.025 150 V HN 0.846 nan 8.190 nan 0.000 0.448 151 K N 2.885 123.366 120.400 0.134 0.000 2.385 151 K HA 0.803 5.123 4.320 0.001 0.000 0.248 151 K C 0.458 177.122 176.600 0.106 0.000 0.955 151 K CA -0.049 56.324 56.287 0.142 0.000 0.816 151 K CB 2.208 34.806 32.500 0.163 0.000 1.250 151 K HN 0.839 nan 8.250 nan 0.000 0.434 152 G N 1.414 110.233 108.800 0.031 0.000 2.132 152 G HA2 -0.249 3.712 3.960 0.001 0.000 0.228 152 G HA3 -0.249 3.712 3.960 0.001 0.000 0.228 152 G C -0.623 174.305 174.900 0.047 0.000 1.000 152 G CA 0.635 45.746 45.100 0.018 0.000 0.693 152 G HN 0.781 nan 8.290 nan 0.000 0.515 153 Y N -1.683 118.643 120.300 0.045 0.000 2.519 153 Y HA 0.883 5.434 4.550 0.001 0.000 0.324 153 Y C -0.356 175.700 175.900 0.261 0.000 1.214 153 Y CA -2.892 55.197 58.100 -0.017 0.000 1.260 153 Y CB 1.255 39.547 38.460 -0.279 0.000 1.311 153 Y HN 0.342 nan 8.280 nan 0.000 0.505 154 F N 2.216 122.331 119.950 0.275 0.000 2.650 154 F HA 0.608 5.135 4.527 0.001 0.000 0.310 154 F C -2.942 173.138 175.800 0.467 0.000 1.112 154 F CA -2.214 56.016 58.000 0.383 0.000 0.986 154 F CB 2.317 41.429 39.000 0.187 0.000 1.285 154 F HN 0.437 nan 8.300 nan 0.000 0.440 155 P HA 0.270 nan 4.420 nan 0.000 0.321 155 P C -0.918 176.327 177.300 -0.093 0.000 1.304 155 P CA -0.287 62.415 63.100 -0.662 0.000 0.759 155 P CB 0.960 32.114 31.700 -0.911 0.000 1.385 156 E N 0.164 120.119 120.200 -0.407 0.000 2.409 156 E HA 0.179 4.529 4.350 0.001 0.000 0.257 156 E C -1.759 174.705 176.600 -0.227 0.000 1.150 156 E CA -0.907 55.299 56.400 -0.323 0.000 0.942 156 E CB -0.493 28.863 29.700 -0.575 0.000 0.979 156 E HN 0.416 nan 8.360 nan 0.000 0.447 157 P HA 0.230 nan 4.420 nan 0.000 0.283 157 P C -0.587 176.588 177.300 -0.209 0.000 1.278 157 P CA -0.480 62.520 63.100 -0.167 0.000 0.834 157 P CB 1.143 32.761 31.700 -0.136 0.000 1.150 158 V N -3.284 116.501 119.914 -0.217 0.000 3.113 158 V HA 0.935 5.055 4.120 0.001 0.000 0.316 158 V C -0.482 175.519 176.094 -0.154 0.000 1.125 158 V CA -0.795 61.353 62.300 -0.253 0.000 1.026 158 V CB 1.354 32.917 31.823 -0.433 0.000 1.080 158 V HN 0.805 nan 8.190 nan 0.000 0.444 159 T N -0.818 113.653 114.554 -0.138 0.000 2.949 159 T HA 0.699 5.049 4.350 0.001 0.000 0.300 159 T C -0.934 173.697 174.700 -0.115 0.000 0.988 159 T CA -0.524 61.516 62.100 -0.100 0.000 0.993 159 T CB 0.994 69.811 68.868 -0.085 0.000 0.984 159 T HN 0.885 nan 8.240 nan 0.000 0.442 160 V N 4.449 124.299 119.914 -0.105 0.000 2.394 160 V HA 0.727 4.848 4.120 0.001 0.000 0.282 160 V C 0.520 176.515 176.094 -0.165 0.000 1.031 160 V CA -0.526 61.670 62.300 -0.174 0.000 0.881 160 V CB 1.440 33.167 31.823 -0.160 0.000 0.982 160 V HN 1.181 nan 8.190 nan 0.000 0.451 161 T N 0.778 115.195 114.554 -0.229 0.000 2.861 161 T HA 0.612 4.962 4.350 0.001 0.000 0.287 161 T C -1.064 173.482 174.700 -0.258 0.000 1.003 161 T CA -0.680 61.336 62.100 -0.140 0.000 0.977 161 T CB 1.186 70.020 68.868 -0.057 0.000 0.996 161 T HN 0.429 nan 8.240 nan 0.000 0.448 162 W N 1.223 122.507 121.300 -0.028 0.000 2.376 162 W HA 0.480 5.140 4.660 0.000 0.000 0.322 162 W C 0.346 176.855 176.519 -0.017 0.000 1.160 162 W CA -0.189 57.141 57.345 -0.025 0.000 1.218 162 W CB 0.245 29.681 29.460 -0.039 0.000 1.205 162 W HN 0.733 nan 8.180 nan 0.000 0.559 163 N N 1.965 120.787 118.700 0.205 0.000 2.678 163 N HA -0.243 4.497 4.740 0.001 0.000 0.268 163 N C 0.133 175.685 175.510 0.070 0.000 1.010 163 N CA 1.387 54.511 53.050 0.123 0.000 0.784 163 N CB -1.423 37.145 38.487 0.135 0.000 0.905 163 N HN 0.519 nan 8.380 nan 0.000 0.552 164 S N -1.605 114.111 115.700 0.027 0.000 3.405 164 S HA -0.186 4.285 4.470 0.001 0.000 0.378 164 S C 1.539 176.151 174.600 0.020 0.000 1.012 164 S CA 1.846 60.051 58.200 0.008 0.000 1.144 164 S CB -1.561 61.644 63.200 0.008 0.000 0.903 164 S HN 1.452 nan 8.310 nan 0.000 0.470 165 G N -0.225 108.599 108.800 0.040 0.000 2.212 165 G HA2 -0.396 3.564 3.960 0.001 0.000 0.266 165 G HA3 -0.396 3.564 3.960 0.001 0.000 0.266 165 G C 1.002 175.928 174.900 0.044 0.000 0.978 165 G CA 0.994 46.120 45.100 0.044 0.000 0.632 165 G HN 1.642 nan 8.290 nan 0.000 0.537 166 S N -1.126 114.602 115.700 0.046 0.000 2.474 166 S HA 0.317 4.788 4.470 0.001 0.000 0.235 166 S C 1.004 175.629 174.600 0.042 0.000 0.997 166 S CA 1.081 59.304 58.200 0.038 0.000 0.949 166 S CB 0.178 63.400 63.200 0.037 0.000 0.766 166 S HN 0.607 nan 8.310 nan 0.000 0.517 167 L N 1.677 122.940 121.223 0.066 0.000 2.353 167 L HA 0.651 4.991 4.340 0.001 0.000 0.269 167 L C 0.830 177.730 176.870 0.050 0.000 1.085 167 L CA -0.197 54.674 54.840 0.052 0.000 0.938 167 L CB 0.385 42.489 42.059 0.074 0.000 1.312 167 L HN 0.240 nan 8.230 nan 0.000 0.429 168 A N 2.835 125.666 122.820 0.018 0.000 1.884 168 A HA 0.527 4.848 4.320 0.001 0.000 0.212 168 A C 1.239 178.808 177.584 -0.025 0.000 1.265 168 A CA 0.587 52.630 52.037 0.010 0.000 0.626 168 A CB -0.512 18.492 19.000 0.006 0.000 0.943 168 A HN 0.565 nan 8.150 nan 0.000 0.466 169 A N -0.899 121.899 122.820 -0.037 0.000 2.540 169 A HA 0.428 4.749 4.320 0.001 0.000 0.239 169 A C 1.384 178.903 177.584 -0.108 0.000 1.061 169 A CA 0.785 52.785 52.037 -0.062 0.000 0.758 169 A CB -0.814 18.157 19.000 -0.048 0.000 0.991 169 A HN 2.270 nan 8.150 nan 0.000 0.502 170 G N 0.570 109.274 108.800 -0.160 0.000 2.144 170 G HA2 -0.028 3.932 3.960 0.001 0.000 0.218 170 G HA3 -0.028 3.932 3.960 0.001 0.000 0.218 170 G C -0.087 174.597 174.900 -0.361 0.000 0.988 170 G CA -0.042 44.912 45.100 -0.244 0.000 0.659 170 G HN 1.617 nan 8.290 nan 0.000 0.522 171 V N 0.240 119.952 119.914 -0.336 0.000 2.555 171 V HA 0.721 4.841 4.120 0.001 0.000 0.302 171 V C -0.109 175.771 176.094 -0.357 0.000 1.038 171 V CA -0.930 61.192 62.300 -0.297 0.000 0.887 171 V CB 1.651 33.437 31.823 -0.062 0.000 0.991 171 V HN 0.387 nan 8.190 nan 0.000 0.434 172 H N 1.191 120.169 119.070 -0.152 0.000 2.609 172 H HA 0.559 5.116 4.556 0.001 0.000 0.344 172 H C -0.635 174.453 175.328 -0.399 0.000 1.040 172 H CA -0.578 55.257 56.048 -0.355 0.000 1.216 172 H CB 1.945 31.350 29.762 -0.595 0.000 1.529 172 H HN 0.631 nan 8.280 nan 0.000 0.519 173 T N 4.487 118.913 114.554 -0.213 0.000 2.788 173 T HA 0.241 4.591 4.350 0.001 0.000 0.296 173 T C -0.407 174.166 174.700 -0.212 0.000 1.009 173 T CA -0.652 61.382 62.100 -0.111 0.000 0.949 173 T CB -0.049 68.827 68.868 0.014 0.000 0.946 173 T HN 0.235 nan 8.240 nan 0.000 0.453 174 F N 4.988 125.007 119.950 0.115 0.000 2.412 174 F HA 0.345 4.873 4.527 0.001 0.000 0.348 174 F C -1.454 174.396 175.800 0.083 0.000 1.102 174 F CA -2.533 55.516 58.000 0.081 0.000 1.196 174 F CB 0.253 39.299 39.000 0.076 0.000 1.144 174 F HN 0.316 nan 8.300 nan 0.000 0.541 175 P HA 0.030 nan 4.420 nan 0.000 0.264 175 P C -0.609 176.804 177.300 0.189 0.000 1.183 175 P CA -0.173 63.022 63.100 0.159 0.000 0.763 175 P CB 0.472 32.247 31.700 0.124 0.000 0.807 176 A N 3.393 126.325 122.820 0.187 0.000 2.483 176 A HA 0.338 4.658 4.320 0.001 0.000 0.238 176 A C 0.495 178.219 177.584 0.234 0.000 1.070 176 A CA -0.244 51.937 52.037 0.240 0.000 0.770 176 A CB -0.106 19.068 19.000 0.291 0.000 1.008 176 A HN 0.519 nan 8.150 nan 0.000 0.497 177 V N 1.808 121.837 119.914 0.193 0.000 2.581 177 V HA 0.781 4.902 4.120 0.001 0.000 0.303 177 V C -0.437 175.698 176.094 0.069 0.000 1.041 177 V CA -0.946 61.433 62.300 0.132 0.000 0.907 177 V CB 1.332 33.198 31.823 0.072 0.000 0.994 177 V HN 0.980 nan 8.190 nan 0.000 0.442 178 L N 3.714 124.922 121.223 -0.024 0.000 2.334 178 L HA 0.719 5.059 4.340 0.001 0.000 0.275 178 L C -0.296 176.472 176.870 -0.170 0.000 1.036 178 L CA 0.227 54.906 54.840 -0.267 0.000 0.807 178 L CB 1.477 43.288 42.059 -0.413 0.000 1.231 178 L HN 1.009 nan 8.230 nan 0.000 0.438 179 Q N 3.908 123.590 119.800 -0.198 0.000 2.364 179 Q HA 0.519 4.860 4.340 0.001 0.000 0.251 179 Q C -0.614 175.300 176.000 -0.142 0.000 0.927 179 Q CA -0.133 55.591 55.803 -0.131 0.000 0.924 179 Q CB 1.831 30.520 28.738 -0.081 0.000 1.419 179 Q HN 1.117 nan 8.270 nan 0.000 0.427 180 A N 2.655 125.397 122.820 -0.130 0.000 2.466 180 A HA -0.080 4.241 4.320 0.001 0.000 0.295 180 A C 0.819 178.277 177.584 -0.210 0.000 1.465 180 A CA 1.317 53.270 52.037 -0.141 0.000 0.744 180 A CB -2.056 16.881 19.000 -0.105 0.000 1.098 180 A HN 2.116 nan 8.150 nan 0.000 0.402 181 A N -1.802 120.854 122.820 -0.273 0.000 2.704 181 A HA -0.103 4.218 4.320 0.001 0.000 0.299 181 A C 0.221 177.538 177.584 -0.445 0.000 1.507 181 A CA 1.745 53.503 52.037 -0.465 0.000 0.776 181 A CB -1.897 16.735 19.000 -0.613 0.000 1.027 181 A HN 1.812 nan 8.150 nan 0.000 0.475 182 L N -1.086 119.970 121.223 -0.278 0.000 2.439 182 L HA 0.520 4.861 4.340 0.001 0.000 0.270 182 L C -0.264 176.422 176.870 -0.306 0.000 0.972 182 L CA -0.926 53.812 54.840 -0.169 0.000 0.836 182 L CB 1.651 43.638 42.059 -0.121 0.000 1.255 182 L HN 0.339 nan 8.230 nan 0.000 0.404 183 Y N 1.187 121.310 120.300 -0.296 0.000 2.301 183 Y HA 0.429 4.979 4.550 0.001 0.000 0.328 183 Y C 0.634 176.179 175.900 -0.591 0.000 1.242 183 Y CA 0.095 57.887 58.100 -0.513 0.000 1.323 183 Y CB 1.628 39.656 38.460 -0.721 0.000 1.266 183 Y HN 0.370 nan 8.280 nan 0.000 0.527 184 T N 4.526 119.051 114.554 -0.047 0.000 3.109 184 T HA 0.514 4.865 4.350 0.001 0.000 0.311 184 T C -1.591 173.218 174.700 0.183 0.000 1.011 184 T CA -0.681 61.461 62.100 0.070 0.000 1.026 184 T CB 0.581 69.475 68.868 0.044 0.000 1.047 184 T HN 0.462 nan 8.240 nan 0.000 0.448 185 L N 1.222 122.599 121.223 0.255 0.000 2.359 185 L HA 1.053 5.394 4.340 0.001 0.000 0.256 185 L C -0.519 176.496 176.870 0.241 0.000 1.026 185 L CA -0.934 54.059 54.840 0.254 0.000 0.828 185 L CB 1.583 43.809 42.059 0.279 0.000 1.406 185 L HN 0.556 nan 8.230 nan 0.000 0.413 186 S N -0.339 115.534 115.700 0.288 0.000 2.697 186 S HA 0.888 5.359 4.470 0.001 0.000 0.289 186 S C -0.725 174.135 174.600 0.433 0.000 1.149 186 S CA -0.721 57.666 58.200 0.311 0.000 0.850 186 S CB 1.432 64.784 63.200 0.252 0.000 1.151 186 S HN 0.936 nan 8.310 nan 0.000 0.491 187 S N 0.954 116.902 115.700 0.413 0.000 2.619 187 S HA 0.685 5.155 4.470 0.001 0.000 0.280 187 S C -1.195 173.685 174.600 0.466 0.000 1.150 187 S CA -0.605 57.853 58.200 0.430 0.000 0.978 187 S CB 0.854 64.310 63.200 0.427 0.000 1.041 187 S HN 0.933 nan 8.310 nan 0.000 0.485 188 S N 2.878 118.750 115.700 0.287 0.000 2.454 188 S HA 0.730 5.201 4.470 0.001 0.000 0.306 188 S C -0.644 173.766 174.600 -0.317 0.000 1.100 188 S CA -0.786 57.433 58.200 0.031 0.000 1.087 188 S CB 1.613 64.887 63.200 0.125 0.000 1.019 188 S HN 0.677 nan 8.310 nan 0.000 0.480 189 V N 2.848 122.328 119.914 -0.723 0.000 2.417 189 V HA 0.572 4.693 4.120 0.001 0.000 0.291 189 V C -0.406 175.360 176.094 -0.546 0.000 1.024 189 V CA -0.053 61.748 62.300 -0.831 0.000 0.861 189 V CB 1.674 32.634 31.823 -1.437 0.000 0.985 189 V HN 1.067 nan 8.190 nan 0.000 0.436 190 T N 6.697 121.019 114.554 -0.387 0.000 2.767 190 T HA 0.661 5.012 4.350 0.001 0.000 0.284 190 T C -0.569 173.991 174.700 -0.232 0.000 0.973 190 T CA -0.203 61.733 62.100 -0.273 0.000 0.996 190 T CB 1.028 69.778 68.868 -0.196 0.000 0.927 190 T HN 0.921 nan 8.240 nan 0.000 0.456 191 V N 2.824 122.620 119.914 -0.197 0.000 3.078 191 V HA 0.755 4.876 4.120 0.001 0.000 0.311 191 V C -3.035 173.024 176.094 -0.059 0.000 1.138 191 V CA -3.345 58.880 62.300 -0.124 0.000 1.007 191 V CB 1.656 33.405 31.823 -0.124 0.000 1.045 191 V HN 0.466 nan 8.190 nan 0.000 0.432 192 P HA 0.182 nan 4.420 nan 0.000 0.264 192 P C 0.867 178.200 177.300 0.054 0.000 1.193 192 P CA 0.433 63.539 63.100 0.011 0.000 0.763 192 P CB 1.012 32.720 31.700 0.013 0.000 0.810 193 S N 2.197 117.934 115.700 0.062 0.000 2.382 193 S HA -0.114 4.356 4.470 0.001 0.000 0.228 193 S C 1.241 175.900 174.600 0.098 0.000 1.027 193 S CA 1.506 59.772 58.200 0.109 0.000 0.991 193 S CB -0.718 62.534 63.200 0.087 0.000 0.823 193 S HN 0.611 nan 8.310 nan 0.000 0.469 194 S N 0.296 116.031 115.700 0.059 0.000 3.188 194 S HA 0.240 4.711 4.470 0.001 0.000 0.257 194 S C 0.574 175.205 174.600 0.051 0.000 1.163 194 S CA 0.354 58.580 58.200 0.043 0.000 1.259 194 S CB 0.078 63.294 63.200 0.026 0.000 0.995 194 S HN 0.279 nan 8.310 nan 0.000 0.474 195 S N -0.581 115.171 115.700 0.087 0.000 2.551 195 S HA 0.248 4.718 4.470 0.001 0.000 0.236 195 S C -1.105 173.620 174.600 0.208 0.000 0.915 195 S CA -0.606 57.657 58.200 0.105 0.000 1.525 195 S CB -0.058 63.192 63.200 0.084 0.000 1.256 195 S HN 0.754 nan 8.310 nan 0.000 0.641 196 W N 1.687 122.981 121.300 -0.009 0.000 3.571 196 W HA 0.474 5.134 4.660 0.000 0.000 0.294 196 W C -2.905 173.612 176.519 -0.003 0.000 1.257 196 W CA -1.109 56.234 57.345 -0.004 0.000 1.206 196 W CB 1.015 30.467 29.460 -0.013 0.000 1.325 196 W HN -0.125 nan 8.180 nan 0.000 0.546 197 P HA -0.103 nan 4.420 nan 0.000 0.239 197 P C 1.567 178.549 177.300 -0.530 0.000 1.184 197 P CA 1.569 63.842 63.100 -1.378 0.000 0.760 197 P CB 0.030 31.011 31.700 -1.199 0.000 0.884 198 S N -1.291 114.263 115.700 -0.245 0.000 2.488 198 S HA -0.175 4.295 4.470 0.001 0.000 0.246 198 S C 0.655 175.220 174.600 -0.059 0.000 0.992 198 S CA 0.873 59.007 58.200 -0.111 0.000 0.963 198 S CB -0.513 62.663 63.200 -0.040 0.000 0.754 198 S HN 0.294 nan 8.310 nan 0.000 0.519 199 E N -1.494 118.685 120.200 -0.034 0.000 2.416 199 E HA 0.271 4.622 4.350 0.001 0.000 0.280 199 E C -1.463 175.227 176.600 0.149 0.000 1.055 199 E CA -0.565 55.868 56.400 0.055 0.000 0.825 199 E CB 1.488 31.237 29.700 0.082 0.000 1.312 199 E HN 0.051 nan 8.360 nan 0.000 0.452 200 T N 1.077 115.717 114.554 0.143 0.000 2.888 200 T HA 0.285 4.636 4.350 0.001 0.000 0.301 200 T C -0.744 174.109 174.700 0.255 0.000 1.001 200 T CA 0.079 62.292 62.100 0.188 0.000 1.147 200 T CB 0.238 69.181 68.868 0.126 0.000 0.931 200 T HN 0.149 nan 8.240 nan 0.000 0.541 201 V N 5.087 125.196 119.914 0.325 0.000 2.482 201 V HA 0.462 4.583 4.120 0.001 0.000 0.295 201 V C -0.093 176.196 176.094 0.325 0.000 1.026 201 V CA -0.878 61.594 62.300 0.286 0.000 0.856 201 V CB 2.010 33.914 31.823 0.135 0.000 1.001 201 V HN 1.024 nan 8.190 nan 0.000 0.424 202 T N 2.221 116.956 114.554 0.303 0.000 2.848 202 T HA 0.480 4.830 4.350 0.001 0.000 0.285 202 T C -0.185 174.530 174.700 0.025 0.000 0.995 202 T CA -0.610 61.592 62.100 0.170 0.000 0.970 202 T CB 1.457 70.374 68.868 0.082 0.000 0.976 202 T HN 0.908 nan 8.240 nan 0.000 0.441 203 c N 2.162 120.565 118.600 -0.327 0.000 2.365 203 c HA 0.710 5.281 4.570 0.001 0.000 0.351 203 c C -0.060 173.759 174.090 -0.452 0.000 1.240 203 c CA -1.063 54.753 56.329 -0.855 0.000 2.062 203 c CB -0.816 40.718 42.510 -1.626 0.000 2.387 203 c HN 0.923 nan 8.230 nan 0.000 0.537 204 N N 2.143 120.598 118.700 -0.410 0.000 2.707 204 N HA 0.488 5.228 4.740 0.001 0.000 0.235 204 N C -0.689 174.677 175.510 -0.240 0.000 1.028 204 N CA -0.464 52.441 53.050 -0.243 0.000 0.906 204 N CB 1.396 39.787 38.487 -0.160 0.000 1.131 204 N HN 0.632 nan 8.380 nan 0.000 0.509 205 V N 0.982 120.764 119.914 -0.219 0.000 2.686 205 V HA 0.767 4.887 4.120 0.001 0.000 0.295 205 V C 0.338 176.350 176.094 -0.138 0.000 1.057 205 V CA -0.621 61.567 62.300 -0.187 0.000 1.012 205 V CB 1.213 32.928 31.823 -0.180 0.000 1.006 205 V HN 0.693 nan 8.190 nan 0.000 0.477 206 A N 2.677 125.420 122.820 -0.127 0.000 2.437 206 A HA 0.604 4.925 4.320 0.001 0.000 0.293 206 A C -0.923 176.608 177.584 -0.087 0.000 1.038 206 A CA -0.484 51.497 52.037 -0.094 0.000 0.708 206 A CB 1.067 20.011 19.000 -0.094 0.000 1.251 206 A HN 0.947 nan 8.150 nan 0.000 0.409 207 H N 5.058 124.028 119.070 -0.167 0.000 2.866 207 H HA 0.348 4.904 4.556 0.001 0.000 0.287 207 H C -2.504 172.755 175.328 -0.115 0.000 1.106 207 H CA -1.715 54.218 56.048 -0.191 0.000 1.396 207 H CB 1.969 31.602 29.762 -0.215 0.000 1.469 207 H HN 0.365 nan 8.280 nan 0.000 0.500 208 P HA 0.020 nan 4.420 nan 0.000 0.222 208 P C 1.401 178.544 177.300 -0.261 0.000 1.153 208 P CA 0.969 63.924 63.100 -0.241 0.000 0.798 208 P CB 0.221 31.808 31.700 -0.188 0.000 0.796 209 A N 0.454 122.981 122.820 -0.488 0.000 2.084 209 A HA -0.164 4.156 4.320 0.001 0.000 0.221 209 A C 1.934 179.489 177.584 -0.047 0.000 1.161 209 A CA 2.267 54.137 52.037 -0.277 0.000 0.653 209 A CB -1.232 17.579 19.000 -0.315 0.000 0.802 209 A HN 0.372 nan 8.150 nan 0.000 0.457 210 S N -3.284 112.437 115.700 0.036 0.000 2.819 210 S HA 0.341 4.812 4.470 0.001 0.000 0.249 210 S C 0.509 175.152 174.600 0.072 0.000 1.030 210 S CA 0.663 58.943 58.200 0.133 0.000 1.052 210 S CB -0.033 63.320 63.200 0.255 0.000 1.017 210 S HN 0.671 nan 8.310 nan 0.000 0.576 211 S N 1.575 117.284 115.700 0.015 0.000 3.473 211 S HA -0.150 4.320 4.470 0.001 0.000 0.339 211 S C 0.328 174.935 174.600 0.011 0.000 1.148 211 S CA 1.224 59.423 58.200 -0.002 0.000 0.969 211 S CB -2.290 60.910 63.200 -0.001 0.000 0.936 211 S HN 0.891 nan 8.310 nan 0.000 0.530 212 T N 1.165 115.741 114.554 0.037 0.000 2.875 212 T HA 0.596 4.946 4.350 0.001 0.000 0.284 212 T C -0.089 174.609 174.700 -0.003 0.000 0.995 212 T CA -0.584 61.530 62.100 0.024 0.000 1.060 212 T CB 1.733 70.624 68.868 0.040 0.000 0.967 212 T HN 0.179 nan 8.240 nan 0.000 0.476 213 K N 1.619 122.005 120.400 -0.022 0.000 2.426 213 K HA 0.636 4.956 4.320 0.001 0.000 0.254 213 K C -1.311 175.258 176.600 -0.051 0.000 0.936 213 K CA -0.740 55.520 56.287 -0.044 0.000 0.801 213 K CB 1.975 34.449 32.500 -0.044 0.000 1.139 213 K HN 0.391 nan 8.250 nan 0.000 0.424 214 V N 1.963 121.833 119.914 -0.073 0.000 2.555 214 V HA 0.349 4.469 4.120 0.001 0.000 0.302 214 V C -0.696 175.342 176.094 -0.093 0.000 1.038 214 V CA -0.893 61.361 62.300 -0.076 0.000 0.887 214 V CB 1.890 33.658 31.823 -0.091 0.000 0.991 214 V HN 0.731 nan 8.190 nan 0.000 0.434 215 D N 3.106 123.463 120.400 -0.073 0.000 2.446 215 D HA 0.302 4.942 4.640 0.001 0.000 0.251 215 D C -0.468 175.799 176.300 -0.055 0.000 1.137 215 D CA -0.602 53.351 54.000 -0.078 0.000 0.890 215 D CB 2.053 42.824 40.800 -0.050 0.000 1.071 215 D HN 0.290 nan 8.370 nan 0.000 0.528 216 K N 1.826 122.180 120.400 -0.077 0.000 2.234 216 K HA 0.188 4.509 4.320 0.001 0.000 0.282 216 K C -0.280 176.332 176.600 0.021 0.000 1.039 216 K CA -0.529 55.745 56.287 -0.021 0.000 0.928 216 K CB 0.990 33.477 32.500 -0.021 0.000 1.039 216 K HN 0.146 nan 8.250 nan 0.000 0.470 217 K N 5.124 125.569 120.400 0.076 0.000 2.213 217 K HA 0.284 4.605 4.320 0.001 0.000 0.270 217 K C -0.520 176.195 176.600 0.190 0.000 1.002 217 K CA -0.603 55.765 56.287 0.134 0.000 0.868 217 K CB 0.662 33.231 32.500 0.115 0.000 1.093 217 K HN 0.420 nan 8.250 nan 0.000 0.454 218 I N 6.349 127.082 120.570 0.271 0.000 2.329 218 I HA 0.035 4.206 4.170 0.001 0.000 0.295 218 I C 0.074 176.440 176.117 0.415 0.000 1.109 218 I CA -0.429 61.057 61.300 0.311 0.000 1.297 218 I CB 0.142 38.294 38.000 0.252 0.000 1.433 218 I HN 0.388 nan 8.210 nan 0.000 0.509 219 V N 7.093 127.187 119.914 0.299 0.000 2.455 219 V HA 0.328 4.449 4.120 0.001 0.000 0.273 219 V C -2.045 174.221 176.094 0.286 0.000 1.045 219 V CA -1.931 60.513 62.300 0.240 0.000 0.976 219 V CB 0.310 32.218 31.823 0.143 0.000 0.993 219 V HN 0.518 nan 8.190 nan 0.000 0.475 220 P HA 0.103 nan 4.420 nan 0.000 0.261 220 P C 0.135 177.506 177.300 0.118 0.000 1.183 220 P CA 0.044 63.228 63.100 0.140 0.000 0.761 220 P CB 0.392 31.948 31.700 -0.239 0.000 0.785 221 R N 2.077 122.672 120.500 0.159 0.000 2.566 221 R HA 0.172 4.512 4.340 0.001 0.000 0.273 221 R C 1.096 177.433 176.300 0.061 0.000 0.981 221 R CA 0.051 56.215 56.100 0.107 0.000 1.091 221 R CB 0.158 30.519 30.300 0.101 0.000 0.924 221 R HN 0.582 nan 8.270 nan 0.000 0.411 222 A N 0.000 122.851 122.820 0.051 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.056 52.037 0.032 0.000 0.836 222 A CB 0.000 19.018 19.000 0.030 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486