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 3det_1_C 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 0.000 176.144 176.094 0.083 0.000 1.182 2 V CA 0.000 62.357 62.300 0.095 0.000 1.235 2 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 3 R N 3.815 124.411 120.500 0.160 0.000 2.628 3 R HA 0.824 5.171 4.340 0.011 0.000 0.288 3 R C -1.509 174.885 176.300 0.156 0.000 0.980 3 R CA -0.855 55.318 56.100 0.120 0.000 0.891 3 R CB 2.568 32.920 30.300 0.086 0.000 1.188 3 R HN 0.818 nan 8.270 nan 0.000 0.450 4 L N 4.349 125.641 121.223 0.115 0.000 2.325 4 L HA 0.481 4.827 4.340 0.011 0.000 0.281 4 L C -0.859 176.064 176.870 0.089 0.000 1.004 4 L CA -0.736 54.167 54.840 0.106 0.000 0.823 4 L CB 1.753 43.864 42.059 0.088 0.000 1.236 4 L HN 0.333 nan 8.230 nan 0.000 0.415 5 L N 5.729 126.991 121.223 0.065 0.000 2.377 5 L HA 0.418 4.764 4.340 0.011 0.000 0.270 5 L C -0.500 176.411 176.870 0.068 0.000 0.991 5 L CA -0.309 54.571 54.840 0.065 0.000 0.851 5 L CB 1.561 43.648 42.059 0.047 0.000 1.218 5 L HN 0.651 nan 8.230 nan 0.000 0.420 6 E N 3.237 123.499 120.200 0.103 0.000 2.191 6 E HA 0.524 4.880 4.350 0.011 0.000 0.278 6 E C -0.845 175.834 176.600 0.132 0.000 0.972 6 E CA -0.427 56.064 56.400 0.151 0.000 0.804 6 E CB 2.294 32.139 29.700 0.242 0.000 1.110 6 E HN 0.501 nan 8.360 nan 0.000 0.394 7 S N 0.876 116.654 115.700 0.131 0.000 2.874 7 S HA 0.791 5.267 4.470 0.011 0.000 0.318 7 S C 0.890 175.537 174.600 0.079 0.000 1.109 7 S CA -0.055 58.197 58.200 0.087 0.000 0.878 7 S CB 1.239 64.477 63.200 0.064 0.000 1.307 7 S HN 1.150 nan 8.310 nan 0.000 0.592 8 G N -0.573 108.249 108.800 0.037 0.000 2.254 8 G HA2 -0.021 3.945 3.960 0.011 0.000 0.225 8 G HA3 -0.021 3.945 3.960 0.011 0.000 0.225 8 G C 0.770 175.646 174.900 -0.039 0.000 1.003 8 G CA 0.248 45.349 45.100 0.003 0.000 0.622 8 G HN 1.466 nan 8.290 nan 0.000 0.507 9 G N -0.169 108.609 108.800 -0.036 0.000 2.712 9 G HA2 0.654 4.620 3.960 0.011 0.000 0.258 9 G HA3 0.654 4.620 3.960 0.011 0.000 0.258 9 G C 0.802 175.675 174.900 -0.045 0.000 1.241 9 G CA 1.410 46.472 45.100 -0.062 0.000 0.923 9 G HN 1.883 nan 8.290 nan 0.000 0.548 10 G N -1.730 107.046 108.800 -0.040 0.000 2.441 10 G HA2 0.425 4.391 3.960 0.011 0.000 0.222 10 G HA3 0.425 4.391 3.960 0.011 0.000 0.222 10 G C -1.682 173.214 174.900 -0.005 0.000 1.254 10 G CA -0.237 44.849 45.100 -0.025 0.000 0.959 10 G HN 1.196 nan 8.290 nan 0.000 0.474 11 L N 1.232 122.466 121.223 0.018 0.000 2.289 11 L HA 0.807 5.154 4.340 0.011 0.000 0.285 11 L C 0.305 177.201 176.870 0.044 0.000 1.049 11 L CA -0.865 54.012 54.840 0.062 0.000 0.804 11 L CB 1.227 43.359 42.059 0.123 0.000 1.195 11 L HN 1.300 nan 8.230 nan 0.000 0.428 12 V N 1.968 121.908 119.914 0.043 0.000 3.007 12 V HA 0.607 4.733 4.120 0.011 0.000 0.311 12 V C -0.581 175.529 176.094 0.028 0.000 1.120 12 V CA -0.983 61.328 62.300 0.019 0.000 0.980 12 V CB 1.689 33.503 31.823 -0.015 0.000 1.033 12 V HN 0.780 nan 8.190 nan 0.000 0.429 13 Q N 1.619 121.426 119.800 0.011 0.000 2.299 13 Q HA 0.419 4.765 4.340 0.011 0.000 0.246 13 Q C -2.514 173.483 176.000 -0.004 0.000 0.935 13 Q CA -1.690 54.117 55.803 0.006 0.000 0.887 13 Q CB 1.129 29.864 28.738 -0.005 0.000 1.223 13 Q HN 0.539 nan 8.270 nan 0.000 0.439 14 P HA -0.107 nan 4.420 nan 0.000 0.265 14 P C 0.616 177.902 177.300 -0.023 0.000 1.187 14 P CA 1.242 64.336 63.100 -0.011 0.000 0.766 14 P CB 0.288 31.981 31.700 -0.010 0.000 0.820 15 G N 1.512 110.293 108.800 -0.031 0.000 2.245 15 G HA2 -0.211 3.756 3.960 0.011 0.000 0.264 15 G HA3 -0.211 3.756 3.960 0.011 0.000 0.264 15 G C 0.731 175.603 174.900 -0.047 0.000 0.985 15 G CA 0.117 45.193 45.100 -0.040 0.000 0.625 15 G HN 0.892 nan 8.290 nan 0.000 0.536 16 G N -0.309 108.466 108.800 -0.043 0.000 2.553 16 G HA2 0.684 4.651 3.960 0.011 0.000 0.278 16 G HA3 0.684 4.651 3.960 0.011 0.000 0.278 16 G C 0.303 175.163 174.900 -0.066 0.000 1.349 16 G CA 1.066 46.138 45.100 -0.047 0.000 1.037 16 G HN 1.857 nan 8.290 nan 0.000 0.508 17 S N -1.403 114.256 115.700 -0.069 0.000 2.556 17 S HA 0.715 5.192 4.470 0.011 0.000 0.271 17 S C -0.808 173.742 174.600 -0.085 0.000 1.135 17 S CA -0.736 57.411 58.200 -0.088 0.000 0.858 17 S CB 1.583 64.728 63.200 -0.092 0.000 1.114 17 S HN 1.411 nan 8.310 nan 0.000 0.468 18 L N -0.932 120.228 121.223 -0.105 0.000 2.415 18 L HA 0.785 5.131 4.340 0.011 0.000 0.256 18 L C -1.313 175.483 176.870 -0.123 0.000 1.010 18 L CA -1.024 53.752 54.840 -0.107 0.000 0.826 18 L CB 2.195 44.184 42.059 -0.117 0.000 1.405 18 L HN 0.881 nan 8.230 nan 0.000 0.410 19 K N 2.528 122.866 120.400 -0.104 0.000 2.507 19 K HA 0.587 4.914 4.320 0.011 0.000 0.253 19 K C -1.322 175.241 176.600 -0.062 0.000 0.969 19 K CA -0.581 55.651 56.287 -0.092 0.000 0.908 19 K CB 1.318 33.770 32.500 -0.080 0.000 1.127 19 K HN 0.713 nan 8.250 nan 0.000 0.437 20 L N 1.976 123.121 121.223 -0.130 0.000 2.436 20 L HA 0.302 4.648 4.340 0.011 0.000 0.265 20 L C 0.270 177.231 176.870 0.152 0.000 1.168 20 L CA -0.405 54.387 54.840 -0.080 0.000 0.815 20 L CB 1.571 43.451 42.059 -0.298 0.000 1.109 20 L HN 0.563 nan 8.230 nan 0.000 0.462 21 S N 0.367 116.218 115.700 0.251 0.000 2.536 21 S HA 0.497 4.973 4.470 0.011 0.000 0.298 21 S C -1.168 173.621 174.600 0.314 0.000 1.083 21 S CA -0.545 57.843 58.200 0.313 0.000 0.995 21 S CB 1.837 65.189 63.200 0.252 0.000 1.058 21 S HN 0.699 nan 8.310 nan 0.000 0.488 22 c N 3.460 122.162 118.600 0.170 0.000 2.397 22 c HA 0.860 5.436 4.570 0.011 0.000 0.325 22 c C -0.212 173.823 174.090 -0.092 0.000 1.201 22 c CA -0.400 55.952 56.329 0.039 0.000 1.377 22 c CB -0.644 41.784 42.510 -0.136 0.000 2.038 22 c HN 0.929 nan 8.230 nan 0.000 0.457 23 A N 4.653 127.437 122.820 -0.060 0.000 2.303 23 A HA 0.869 5.195 4.320 0.011 0.000 0.320 23 A C -0.078 177.457 177.584 -0.080 0.000 1.192 23 A CA -0.068 51.900 52.037 -0.114 0.000 0.821 23 A CB 0.957 19.915 19.000 -0.071 0.000 1.188 23 A HN 1.815 nan 8.150 nan 0.000 0.492 24 A N 2.174 124.891 122.820 -0.172 0.000 2.317 24 A HA 0.814 5.140 4.320 0.011 0.000 0.327 24 A C 0.168 177.670 177.584 -0.137 0.000 1.178 24 A CA 0.086 52.061 52.037 -0.104 0.000 0.817 24 A CB 0.592 19.461 19.000 -0.219 0.000 1.189 24 A HN 2.017 nan 8.150 nan 0.000 0.489 25 S N 0.597 116.297 115.700 -0.001 0.000 2.536 25 S HA 0.715 5.191 4.470 0.011 0.000 0.271 25 S C 0.238 174.926 174.600 0.147 0.000 1.134 25 S CA 0.055 58.253 58.200 -0.004 0.000 0.897 25 S CB 1.271 64.478 63.200 0.012 0.000 1.094 25 S HN 2.600 nan 8.310 nan 0.000 0.473 26 G N 0.779 109.647 108.800 0.113 0.000 2.134 26 G HA2 0.063 4.029 3.960 0.011 0.000 0.209 26 G HA3 0.063 4.029 3.960 0.011 0.000 0.209 26 G C -0.307 174.822 174.900 0.381 0.000 0.993 26 G CA 0.273 45.498 45.100 0.209 0.000 0.669 26 G HN 2.114 nan 8.290 nan 0.000 0.519 27 F N -2.124 117.856 119.950 0.050 0.000 2.769 27 F HA 0.611 5.144 4.527 0.010 0.000 0.313 27 F C -0.957 174.928 175.800 0.142 0.000 1.146 27 F CA -1.892 56.163 58.000 0.092 0.000 0.934 27 F CB 0.514 39.563 39.000 0.082 0.000 1.283 27 F HN -0.000 nan 8.300 nan 0.000 0.443 28 D N 1.914 122.437 120.400 0.205 0.000 2.348 28 D HA 0.009 4.656 4.640 0.011 0.000 0.259 28 D C 0.821 177.197 176.300 0.127 0.000 1.296 28 D CA 0.231 54.291 54.000 0.101 0.000 0.931 28 D CB -0.026 40.846 40.800 0.119 0.000 1.067 28 D HN 0.625 nan 8.370 nan 0.000 0.503 29 Y N 3.185 123.337 120.300 -0.246 0.000 2.298 29 Y HA -0.187 4.369 4.550 0.010 0.000 0.287 29 Y C 0.757 176.703 175.900 0.077 0.000 1.164 29 Y CA 0.997 58.958 58.100 -0.231 0.000 1.229 29 Y CB 0.042 38.307 38.460 -0.325 0.000 0.977 29 Y HN 0.213 nan 8.280 nan 0.000 0.538 30 S N 0.449 116.164 115.700 0.024 0.000 2.624 30 S HA 0.263 4.739 4.470 0.011 0.000 0.263 30 S C 0.626 175.250 174.600 0.040 0.000 1.287 30 S CA -0.129 58.059 58.200 -0.020 0.000 0.990 30 S CB 1.204 64.410 63.200 0.010 0.000 0.950 30 S HN 0.422 nan 8.310 nan 0.000 0.561 31 R N -1.594 118.901 120.500 -0.007 0.000 3.415 31 R HA -0.157 4.190 4.340 0.011 0.000 0.433 31 R C -1.123 175.158 176.300 -0.032 0.000 0.524 31 R CA 1.226 57.305 56.100 -0.034 0.000 1.484 31 R CB -1.579 28.655 30.300 -0.110 0.000 2.053 31 R HN 0.702 nan 8.270 nan 0.000 0.346 32 Y N -0.367 120.001 120.300 0.114 0.000 2.361 32 Y HA 0.348 4.904 4.550 0.010 0.000 0.332 32 Y C 0.539 176.522 175.900 0.139 0.000 1.101 32 Y CA -0.928 57.304 58.100 0.220 0.000 1.137 32 Y CB 0.756 39.326 38.460 0.184 0.000 1.207 32 Y HN -0.092 nan 8.280 nan 0.000 0.463 33 W N 4.302 125.724 121.300 0.204 0.000 2.216 33 W HA 0.318 4.984 4.660 0.010 0.000 0.326 33 W C -0.460 176.081 176.519 0.036 0.000 1.319 33 W CA -0.509 56.858 57.345 0.038 0.000 1.213 33 W CB 0.302 29.706 29.460 -0.093 0.000 1.171 33 W HN 0.176 nan 8.180 nan 0.000 0.557 34 M N 2.359 122.038 119.600 0.132 0.000 2.537 34 M HA 0.458 4.944 4.480 0.011 0.000 0.324 34 M C -0.136 176.198 176.300 0.056 0.000 1.187 34 M CA -0.839 54.483 55.300 0.037 0.000 0.993 34 M CB 1.552 34.121 32.600 -0.051 0.000 1.666 34 M HN 0.349 nan 8.290 nan 0.000 0.461 35 S N 0.356 116.036 115.700 -0.033 0.000 2.588 35 S HA 0.767 5.243 4.470 0.011 0.000 0.275 35 S C -2.282 172.204 174.600 -0.190 0.000 1.130 35 S CA -0.564 57.664 58.200 0.047 0.000 0.855 35 S CB 1.143 64.566 63.200 0.371 0.000 1.116 35 S HN 0.572 nan 8.310 nan 0.000 0.472 36 W N 1.778 123.057 121.300 -0.034 0.000 2.666 36 W HA 0.757 5.423 4.660 0.009 0.000 0.334 36 W C -0.896 175.543 176.519 -0.133 0.000 1.051 36 W CA -0.456 56.865 57.345 -0.039 0.000 1.224 36 W CB 1.835 31.280 29.460 -0.025 0.000 1.405 36 W HN 0.443 nan 8.180 nan 0.000 0.513 37 V N 3.429 123.465 119.914 0.202 0.000 2.932 37 V HA 0.569 4.696 4.120 0.011 0.000 0.307 37 V C -0.570 175.612 176.094 0.147 0.000 1.147 37 V CA -1.315 61.038 62.300 0.089 0.000 0.951 37 V CB 2.119 33.942 31.823 0.000 0.000 1.031 37 V HN 0.579 nan 8.190 nan 0.000 0.426 38 R N 3.578 124.059 120.500 -0.031 0.000 2.750 38 R HA 0.734 5.080 4.340 0.011 0.000 0.281 38 R C -1.315 174.946 176.300 -0.066 0.000 0.972 38 R CA -0.802 55.165 56.100 -0.222 0.000 0.912 38 R CB 2.519 32.286 30.300 -0.888 0.000 1.187 38 R HN 0.722 nan 8.270 nan 0.000 0.464 39 Q N 2.782 122.565 119.800 -0.029 0.000 2.363 39 Q HA 0.442 4.788 4.340 0.011 0.000 0.265 39 Q C -1.177 174.831 176.000 0.013 0.000 1.032 39 Q CA -0.562 55.265 55.803 0.040 0.000 0.746 39 Q CB 1.914 30.736 28.738 0.140 0.000 1.237 39 Q HN 0.809 nan 8.270 nan 0.000 0.475 40 A N 5.093 127.922 122.820 0.016 0.000 2.445 40 A HA 0.437 4.763 4.320 0.011 0.000 0.242 40 A C -2.273 175.339 177.584 0.046 0.000 1.075 40 A CA -1.090 50.968 52.037 0.035 0.000 0.777 40 A CB -0.192 18.834 19.000 0.043 0.000 1.013 40 A HN 0.603 nan 8.150 nan 0.000 0.493 41 P HA 0.170 nan 4.420 nan 0.000 0.261 41 P C 0.856 178.185 177.300 0.049 0.000 1.183 41 P CA 1.678 64.810 63.100 0.053 0.000 0.761 41 P CB 0.251 31.988 31.700 0.063 0.000 0.785 42 G N 2.013 110.839 108.800 0.045 0.000 2.390 42 G HA2 -0.292 3.674 3.960 0.011 0.000 0.299 42 G HA3 -0.292 3.674 3.960 0.011 0.000 0.299 42 G C 0.030 174.952 174.900 0.037 0.000 1.002 42 G CA 0.497 45.621 45.100 0.039 0.000 0.979 42 G HN 0.567 nan 8.290 nan 0.000 0.513 43 K N -1.347 119.076 120.400 0.038 0.000 2.137 43 K HA 0.697 5.023 4.320 0.011 0.000 0.251 43 K C 0.923 177.544 176.600 0.035 0.000 1.048 43 K CA -0.576 55.732 56.287 0.036 0.000 0.873 43 K CB 0.812 33.336 32.500 0.040 0.000 1.442 43 K HN 0.270 nan 8.250 nan 0.000 0.467 44 G N 0.499 109.320 108.800 0.036 0.000 2.580 44 G HA2 0.398 4.365 3.960 0.011 0.000 0.278 44 G HA3 0.398 4.365 3.960 0.011 0.000 0.278 44 G C -0.302 174.625 174.900 0.045 0.000 1.212 44 G CA -0.703 44.418 45.100 0.034 0.000 0.939 44 G HN 0.292 nan 8.290 nan 0.000 0.513 45 L N 0.279 121.527 121.223 0.042 0.000 2.452 45 L HA 0.358 4.705 4.340 0.011 0.000 0.267 45 L C 0.117 177.035 176.870 0.080 0.000 1.188 45 L CA -0.021 54.858 54.840 0.066 0.000 0.821 45 L CB 0.581 42.668 42.059 0.048 0.000 1.102 45 L HN 0.245 nan 8.230 nan 0.000 0.470 46 K N 2.324 122.780 120.400 0.092 0.000 2.565 46 K HA 0.156 4.483 4.320 0.011 0.000 0.251 46 K C -1.576 175.107 176.600 0.140 0.000 0.956 46 K CA -0.545 55.809 56.287 0.112 0.000 0.809 46 K CB 2.037 34.579 32.500 0.070 0.000 1.267 46 K HN 0.468 nan 8.250 nan 0.000 0.438 47 W N 5.673 126.978 121.300 0.009 0.000 2.311 47 W HA 0.172 4.837 4.660 0.009 0.000 0.310 47 W C 0.630 177.151 176.519 0.004 0.000 1.274 47 W CA -0.485 56.875 57.345 0.025 0.000 1.215 47 W CB 0.432 29.952 29.460 0.099 0.000 1.227 47 W HN 0.542 nan 8.180 nan 0.000 0.523 48 I N 4.484 124.719 120.570 -0.559 0.000 2.270 48 I HA 0.299 4.475 4.170 0.011 0.000 0.239 48 I C 1.368 176.788 176.117 -1.162 0.000 1.080 48 I CA 1.438 62.292 61.300 -0.742 0.000 1.383 48 I CB -1.664 35.955 38.000 -0.636 0.000 1.097 48 I HN 0.559 nan 8.210 nan 0.000 0.420 49 G N 0.518 108.413 108.800 -1.508 0.000 2.341 49 G HA2 0.448 4.414 3.960 0.011 0.000 0.299 49 G HA3 0.448 4.414 3.960 0.011 0.000 0.299 49 G C -1.586 173.028 174.900 -0.476 0.000 1.274 49 G CA -0.282 43.975 45.100 -1.404 0.000 0.853 49 G HN 0.345 nan 8.290 nan 0.000 0.493 50 E N -1.605 118.572 120.200 -0.039 0.000 2.423 50 E HA 0.688 5.044 4.350 0.011 0.000 0.280 50 E C -1.878 174.801 176.600 0.132 0.000 1.030 50 E CA -1.034 55.496 56.400 0.218 0.000 0.812 50 E CB 2.631 32.611 29.700 0.467 0.000 1.313 50 E HN 0.926 nan 8.360 nan 0.000 0.456 51 I N 2.735 123.380 120.570 0.125 0.000 2.571 51 I HA 0.259 4.436 4.170 0.011 0.000 0.286 51 I C -1.093 174.834 176.117 -0.317 0.000 1.134 51 I CA -0.792 60.473 61.300 -0.059 0.000 1.052 51 I CB 1.450 39.443 38.000 -0.012 0.000 1.237 51 I HN 0.762 nan 8.210 nan 0.000 0.435 52 N N 7.960 126.151 118.700 -0.848 0.000 2.288 52 N HA 0.279 5.025 4.740 0.011 0.000 0.237 52 N C -2.344 172.716 175.510 -0.751 0.000 1.311 52 N CA -1.226 50.876 53.050 -1.579 0.000 0.909 52 N CB -0.257 36.998 38.487 -2.053 0.000 1.167 52 N HN 0.272 nan 8.380 nan 0.000 0.476 53 P HA -0.123 nan 4.420 nan 0.000 0.215 53 P C 1.166 178.343 177.300 -0.205 0.000 1.157 53 P CA 1.696 64.607 63.100 -0.315 0.000 0.863 53 P CB -0.070 31.503 31.700 -0.211 0.000 0.787 54 V N -4.710 115.087 119.914 -0.196 0.000 3.630 54 V HA 0.164 4.290 4.120 0.011 0.000 0.273 54 V C 0.613 176.639 176.094 -0.113 0.000 1.248 54 V CA 0.622 62.852 62.300 -0.118 0.000 1.170 54 V CB -1.520 30.250 31.823 -0.089 0.000 0.899 54 V HN 0.108 nan 8.190 nan 0.000 0.457 55 S N 0.276 115.877 115.700 -0.166 0.000 3.270 55 S HA -0.243 4.233 4.470 0.011 0.000 0.293 55 S C 1.417 175.955 174.600 -0.103 0.000 1.278 55 S CA 1.317 59.446 58.200 -0.119 0.000 1.038 55 S CB -2.112 61.066 63.200 -0.036 0.000 1.218 55 S HN 1.304 nan 8.310 nan 0.000 0.659 56 S N -0.853 114.769 115.700 -0.130 0.000 2.522 56 S HA 0.212 4.689 4.470 0.011 0.000 0.227 56 S C 0.607 175.158 174.600 -0.082 0.000 0.986 56 S CA 0.531 58.680 58.200 -0.085 0.000 0.929 56 S CB 0.155 63.310 63.200 -0.076 0.000 0.769 56 S HN 0.489 nan 8.310 nan 0.000 0.529 57 T N 1.918 116.385 114.554 -0.145 0.000 2.921 57 T HA 0.657 5.013 4.350 0.011 0.000 0.297 57 T C -1.003 173.630 174.700 -0.112 0.000 1.013 57 T CA -0.505 61.539 62.100 -0.093 0.000 0.990 57 T CB 1.542 70.392 68.868 -0.030 0.000 1.023 57 T HN 0.211 nan 8.240 nan 0.000 0.447 58 I N 3.722 124.249 120.570 -0.072 0.000 2.529 58 I HA 0.341 4.518 4.170 0.011 0.000 0.284 58 I C -0.858 175.091 176.117 -0.280 0.000 1.088 58 I CA -0.868 60.332 61.300 -0.166 0.000 1.062 58 I CB 1.609 39.511 38.000 -0.162 0.000 1.218 58 I HN 0.443 nan 8.210 nan 0.000 0.442 59 N N 5.700 124.273 118.700 -0.211 0.000 2.405 59 N HA 0.549 5.295 4.740 0.011 0.000 0.299 59 N C -1.340 173.944 175.510 -0.377 0.000 1.075 59 N CA -0.438 52.533 53.050 -0.132 0.000 0.884 59 N CB 2.115 40.727 38.487 0.209 0.000 1.194 59 N HN 0.343 nan 8.380 nan 0.000 0.491 60 Y N -0.775 119.582 120.300 0.096 0.000 2.524 60 Y HA 0.284 4.837 4.550 0.006 0.000 0.344 60 Y C 1.229 177.176 175.900 0.077 0.000 1.012 60 Y CA -0.925 57.111 58.100 -0.107 0.000 1.068 60 Y CB 1.278 39.733 38.460 -0.008 0.000 1.249 60 Y HN 0.307 nan 8.280 nan 0.000 0.468 61 T N 3.000 117.626 114.554 0.121 0.000 2.906 61 T HA 0.108 4.465 4.350 0.011 0.000 0.320 61 T C -2.463 172.408 174.700 0.285 0.000 1.088 61 T CA -1.163 61.162 62.100 0.376 0.000 1.120 61 T CB 0.065 69.110 68.868 0.293 0.000 1.000 61 T HN 0.291 nan 8.240 nan 0.000 0.550 62 P HA 0.145 nan 4.420 nan 0.000 0.251 62 P C -0.864 176.547 177.300 0.185 0.000 1.154 62 P CA 0.491 63.706 63.100 0.192 0.000 0.805 62 P CB -0.014 31.779 31.700 0.154 0.000 0.759 63 S N 2.239 118.051 115.700 0.186 0.000 2.588 63 S HA 0.407 4.884 4.470 0.011 0.000 0.269 63 S C -0.832 173.836 174.600 0.113 0.000 1.157 63 S CA -0.848 57.464 58.200 0.187 0.000 0.824 63 S CB 0.573 63.981 63.200 0.347 0.000 1.126 63 S HN 0.206 nan 8.310 nan 0.000 0.464 64 L N 3.727 124.981 121.223 0.052 0.000 2.628 64 L HA -0.013 4.333 4.340 0.011 0.000 0.292 64 L C 1.722 178.565 176.870 -0.045 0.000 1.250 64 L CA 0.110 54.939 54.840 -0.019 0.000 0.892 64 L CB -0.007 42.004 42.059 -0.080 0.000 1.138 64 L HN 0.818 nan 8.230 nan 0.000 0.502 65 K N 1.745 122.124 120.400 -0.035 0.000 2.032 65 K HA -0.239 4.087 4.320 0.011 0.000 0.218 65 K C 0.971 177.512 176.600 -0.099 0.000 1.054 65 K CA 2.073 58.337 56.287 -0.039 0.000 0.941 65 K CB -0.115 32.371 32.500 -0.023 0.000 0.720 65 K HN 0.689 nan 8.250 nan 0.000 0.449 66 D N 0.019 120.344 120.400 -0.126 0.000 2.440 66 D HA 0.027 4.674 4.640 0.011 0.000 0.216 66 D C 1.337 177.483 176.300 -0.256 0.000 1.150 66 D CA 0.010 53.914 54.000 -0.161 0.000 0.832 66 D CB 0.489 41.223 40.800 -0.111 0.000 0.992 66 D HN -0.041 nan 8.370 nan 0.000 0.502 67 K N -0.117 120.080 120.400 -0.339 0.000 2.059 67 K HA -0.114 4.212 4.320 0.011 0.000 0.212 67 K C -0.006 176.109 176.600 -0.808 0.000 1.050 67 K CA 1.245 57.152 56.287 -0.633 0.000 0.927 67 K CB -0.026 31.978 32.500 -0.827 0.000 0.714 67 K HN 0.020 nan 8.250 nan 0.000 0.447 68 F N -0.696 119.071 119.950 -0.304 0.000 2.546 68 F HA 0.484 5.016 4.527 0.008 0.000 0.320 68 F C -0.324 175.248 175.800 -0.380 0.000 1.076 68 F CA -1.074 56.730 58.000 -0.327 0.000 0.928 68 F CB 1.675 40.470 39.000 -0.341 0.000 1.189 68 F HN -0.298 nan 8.300 nan 0.000 0.465 69 I N 4.289 124.900 120.570 0.068 0.000 2.542 69 I HA 0.320 4.496 4.170 0.011 0.000 0.278 69 I C -0.899 175.372 176.117 0.255 0.000 1.069 69 I CA -0.226 61.157 61.300 0.139 0.000 1.100 69 I CB 1.122 39.159 38.000 0.060 0.000 1.204 69 I HN 0.439 nan 8.210 nan 0.000 0.470 70 I N 5.221 126.071 120.570 0.467 0.000 2.428 70 I HA 0.384 4.561 4.170 0.011 0.000 0.289 70 I C 0.529 176.819 176.117 0.288 0.000 1.019 70 I CA 0.198 61.711 61.300 0.355 0.000 1.351 70 I CB 1.449 39.660 38.000 0.351 0.000 1.412 70 I HN 0.615 nan 8.210 nan 0.000 0.513 71 S N 6.071 121.957 115.700 0.310 0.000 2.656 71 S HA 0.871 5.347 4.470 0.011 0.000 0.273 71 S C -0.903 173.893 174.600 0.327 0.000 1.168 71 S CA -1.067 57.293 58.200 0.267 0.000 0.817 71 S CB 2.533 65.873 63.200 0.235 0.000 1.146 71 S HN 0.797 nan 8.310 nan 0.000 0.475 72 R N -0.272 120.391 120.500 0.272 0.000 2.710 72 R HA 0.752 5.099 4.340 0.011 0.000 0.270 72 R C -2.309 174.136 176.300 0.241 0.000 1.021 72 R CA -0.743 55.507 56.100 0.250 0.000 0.889 72 R CB 1.150 31.585 30.300 0.224 0.000 1.243 72 R HN 0.563 nan 8.270 nan 0.000 0.464 73 D N 0.522 121.046 120.400 0.208 0.000 2.363 73 D HA 0.267 4.914 4.640 0.011 0.000 0.258 73 D C -0.513 175.849 176.300 0.102 0.000 1.259 73 D CA -0.590 53.513 54.000 0.171 0.000 0.921 73 D CB 0.821 41.768 40.800 0.245 0.000 1.201 73 D HN 0.570 nan 8.370 nan 0.000 0.524 74 N N 1.753 120.548 118.700 0.158 0.000 2.443 74 N HA -0.084 4.662 4.740 0.011 0.000 0.184 74 N C 1.612 177.169 175.510 0.077 0.000 1.037 74 N CA 0.919 54.089 53.050 0.198 0.000 0.896 74 N CB 0.089 38.681 38.487 0.176 0.000 0.959 74 N HN 0.538 nan 8.380 nan 0.000 0.442 75 A N 0.451 123.299 122.820 0.046 0.000 2.015 75 A HA -0.047 4.279 4.320 0.011 0.000 0.219 75 A C 1.846 179.418 177.584 -0.019 0.000 1.163 75 A CA 1.291 53.338 52.037 0.017 0.000 0.646 75 A CB -0.018 18.996 19.000 0.024 0.000 0.806 75 A HN 0.184 nan 8.150 nan 0.000 0.448 76 K N -1.051 119.321 120.400 -0.046 0.000 2.402 76 K HA 0.178 4.504 4.320 0.011 0.000 0.204 76 K C -0.753 175.709 176.600 -0.230 0.000 1.056 76 K CA 0.207 56.441 56.287 -0.088 0.000 1.069 76 K CB 0.648 33.133 32.500 -0.026 0.000 0.888 76 K HN 0.215 nan 8.250 nan 0.000 0.546 77 D N 1.132 121.312 120.400 -0.366 0.000 2.699 77 D HA -0.139 4.507 4.640 0.011 0.000 0.239 77 D C -1.128 174.556 176.300 -1.027 0.000 1.136 77 D CA 1.261 54.752 54.000 -0.849 0.000 0.668 77 D CB -1.044 39.457 40.800 -0.497 0.000 1.060 77 D HN 0.109 nan 8.370 nan 0.000 0.429 78 T N -0.092 113.960 114.554 -0.837 0.000 2.912 78 T HA 0.625 4.982 4.350 0.011 0.000 0.299 78 T C -0.619 173.736 174.700 -0.576 0.000 1.052 78 T CA -0.743 60.974 62.100 -0.639 0.000 0.996 78 T CB 2.160 70.762 68.868 -0.444 0.000 1.070 78 T HN 0.131 nan 8.240 nan 0.000 0.465 79 L N 2.913 123.877 121.223 -0.432 0.000 2.334 79 L HA 0.756 5.103 4.340 0.011 0.000 0.276 79 L C -1.817 174.946 176.870 -0.180 0.000 1.014 79 L CA -0.565 54.179 54.840 -0.161 0.000 0.815 79 L CB 0.932 43.023 42.059 0.054 0.000 1.268 79 L HN 0.686 nan 8.230 nan 0.000 0.428 80 Y N 4.435 125.017 120.300 0.469 0.000 2.499 80 Y HA 0.699 5.255 4.550 0.010 0.000 0.347 80 Y C -0.908 175.125 175.900 0.221 0.000 0.987 80 Y CA -0.945 57.365 58.100 0.351 0.000 1.044 80 Y CB 2.073 40.626 38.460 0.156 0.000 1.245 80 Y HN 0.556 nan 8.280 nan 0.000 0.461 81 L N 2.686 123.849 121.223 -0.100 0.000 2.406 81 L HA 0.495 4.841 4.340 0.011 0.000 0.272 81 L C -1.349 175.385 176.870 -0.228 0.000 0.980 81 L CA -0.549 54.027 54.840 -0.441 0.000 0.831 81 L CB 1.914 43.133 42.059 -1.400 0.000 1.253 81 L HN 0.654 nan 8.230 nan 0.000 0.406 82 Q N 5.437 125.186 119.800 -0.085 0.000 2.314 82 Q HA 0.637 4.983 4.340 0.011 0.000 0.259 82 Q C -1.118 174.830 176.000 -0.087 0.000 0.951 82 Q CA -0.333 55.419 55.803 -0.086 0.000 0.909 82 Q CB 2.048 30.753 28.738 -0.055 0.000 1.236 82 Q HN 0.630 nan 8.270 nan 0.000 0.444 83 I N 0.671 121.159 120.570 -0.137 0.000 2.493 83 I HA 0.491 4.667 4.170 0.011 0.000 0.298 83 I C -0.089 175.904 176.117 -0.206 0.000 0.998 83 I CA -0.598 60.581 61.300 -0.202 0.000 1.137 83 I CB 2.052 39.954 38.000 -0.163 0.000 1.310 83 I HN 0.424 nan 8.210 nan 0.000 0.445 84 S N 3.063 118.605 115.700 -0.262 0.000 2.634 84 S HA 0.408 4.885 4.470 0.011 0.000 0.296 84 S C -0.621 173.869 174.600 -0.183 0.000 1.104 84 S CA -0.845 57.240 58.200 -0.192 0.000 0.920 84 S CB 1.592 64.684 63.200 -0.180 0.000 1.111 84 S HN 0.556 nan 8.310 nan 0.000 0.493 85 K N 0.373 120.695 120.400 -0.129 0.000 3.356 85 K HA -0.129 4.197 4.320 0.011 0.000 0.270 85 K C -0.487 176.051 176.600 -0.105 0.000 0.901 85 K CA 0.157 56.381 56.287 -0.104 0.000 0.688 85 K CB -2.699 29.739 32.500 -0.103 0.000 1.460 85 K HN 0.445 nan 8.250 nan 0.000 0.458 86 V N 1.592 121.448 119.914 -0.096 0.000 2.557 86 V HA -0.086 4.040 4.120 0.011 0.000 0.301 86 V C 1.501 177.570 176.094 -0.042 0.000 1.026 86 V CA 0.559 62.814 62.300 -0.075 0.000 1.137 86 V CB -0.079 31.707 31.823 -0.061 0.000 0.917 86 V HN 0.529 nan 8.190 nan 0.000 0.484 87 R N 3.148 123.633 120.500 -0.026 0.000 2.943 87 R HA 0.565 4.911 4.340 0.011 0.000 0.246 87 R C 1.396 177.710 176.300 0.024 0.000 1.201 87 R CA -0.102 55.996 56.100 -0.004 0.000 1.056 87 R CB 0.977 31.271 30.300 -0.009 0.000 1.243 87 R HN 0.498 nan 8.270 nan 0.000 0.498 88 S N -0.264 115.456 115.700 0.032 0.000 2.419 88 S HA -0.149 4.328 4.470 0.011 0.000 0.233 88 S C 1.080 175.720 174.600 0.067 0.000 1.016 88 S CA 1.323 59.554 58.200 0.051 0.000 0.974 88 S CB -0.314 62.914 63.200 0.047 0.000 0.786 88 S HN 0.693 nan 8.310 nan 0.000 0.492 89 E N 1.867 122.104 120.200 0.061 0.000 2.273 89 E HA -0.093 4.264 4.350 0.011 0.000 0.198 89 E C 1.259 177.924 176.600 0.109 0.000 1.002 89 E CA 1.296 57.742 56.400 0.077 0.000 0.828 89 E CB -0.384 29.358 29.700 0.071 0.000 0.747 89 E HN 0.660 nan 8.360 nan 0.000 0.491 90 D N -0.300 120.169 120.400 0.115 0.000 2.355 90 D HA -0.016 4.630 4.640 0.011 0.000 0.218 90 D C -0.071 176.367 176.300 0.230 0.000 1.004 90 D CA 0.384 54.496 54.000 0.185 0.000 0.880 90 D CB -0.006 40.869 40.800 0.125 0.000 0.911 90 D HN 0.019 nan 8.370 nan 0.000 0.528 91 T N 1.598 116.246 114.554 0.158 0.000 2.761 91 T HA 0.448 4.804 4.350 0.011 0.000 0.287 91 T C 0.168 174.970 174.700 0.170 0.000 0.931 91 T CA 0.018 62.212 62.100 0.156 0.000 1.164 91 T CB 0.613 69.550 68.868 0.114 0.000 0.876 91 T HN 0.151 nan 8.240 nan 0.000 0.534 92 A N 3.487 126.447 122.820 0.233 0.000 2.522 92 A HA 0.565 4.892 4.320 0.011 0.000 0.291 92 A C -1.628 176.069 177.584 0.189 0.000 1.039 92 A CA -0.931 51.192 52.037 0.143 0.000 0.643 92 A CB 0.561 19.571 19.000 0.017 0.000 1.310 92 A HN 0.617 nan 8.150 nan 0.000 0.436 93 L N 0.955 122.207 121.223 0.048 0.000 2.367 93 L HA 0.573 4.919 4.340 0.011 0.000 0.275 93 L C -1.154 175.655 176.870 -0.103 0.000 1.129 93 L CA 0.344 55.175 54.840 -0.015 0.000 0.839 93 L CB -0.434 41.553 42.059 -0.120 0.000 1.133 93 L HN 0.517 nan 8.230 nan 0.000 0.453 94 Y N 5.053 125.271 120.300 -0.138 0.000 2.335 94 Y HA 0.464 5.020 4.550 0.010 0.000 0.338 94 Y C -0.899 175.011 175.900 0.016 0.000 0.977 94 Y CA -0.355 57.763 58.100 0.031 0.000 1.114 94 Y CB 1.310 39.841 38.460 0.119 0.000 1.182 94 Y HN 0.465 nan 8.280 nan 0.000 0.463 95 Y N 2.254 122.783 120.300 0.383 0.000 2.393 95 Y HA 0.477 5.033 4.550 0.010 0.000 0.341 95 Y C 0.337 176.305 175.900 0.113 0.000 0.988 95 Y CA -1.450 56.819 58.100 0.282 0.000 1.078 95 Y CB 1.096 39.752 38.460 0.327 0.000 1.203 95 Y HN 0.698 nan 8.280 nan 0.000 0.453 96 c N 0.738 119.319 118.600 -0.032 0.000 2.347 96 c HA 1.002 5.578 4.570 0.011 0.000 0.366 96 c C 0.129 174.054 174.090 -0.274 0.000 1.241 96 c CA -0.702 55.321 56.329 -0.510 0.000 2.360 96 c CB 0.368 42.352 42.510 -0.876 0.000 2.290 96 c HN 1.042 nan 8.230 nan 0.000 0.587 97 A N 1.319 123.936 122.820 -0.337 0.000 2.577 97 A HA 0.711 5.037 4.320 0.011 0.000 0.297 97 A C -0.554 176.918 177.584 -0.186 0.000 1.060 97 A CA -0.610 51.222 52.037 -0.342 0.000 0.697 97 A CB 0.939 19.542 19.000 -0.662 0.000 1.281 97 A HN 1.145 nan 8.150 nan 0.000 0.402 98 R N 2.927 123.324 120.500 -0.173 0.000 2.390 98 R HA 0.562 4.909 4.340 0.011 0.000 0.291 98 R C -1.417 174.895 176.300 0.020 0.000 1.070 98 R CA -0.250 55.772 56.100 -0.131 0.000 1.014 98 R CB 0.335 30.344 30.300 -0.485 0.000 1.007 98 R HN 0.667 nan 8.270 nan 0.000 0.466 99 L N 4.870 126.214 121.223 0.202 0.000 2.307 99 L HA 0.447 4.793 4.340 0.011 0.000 0.284 99 L C -0.727 176.416 176.870 0.454 0.000 1.023 99 L CA -0.708 54.269 54.840 0.229 0.000 0.810 99 L CB 1.119 43.269 42.059 0.152 0.000 1.231 99 L HN 0.689 nan 8.230 nan 0.000 0.423 100 Y N 3.100 123.329 120.300 -0.119 0.000 3.048 100 Y HA 0.631 5.188 4.550 0.010 0.000 0.305 100 Y C -0.900 174.175 175.900 -1.375 0.000 1.538 100 Y CA -0.839 56.860 58.100 -0.667 0.000 1.082 100 Y CB 1.858 39.996 38.460 -0.537 0.000 1.388 100 Y HN 0.433 nan 8.280 nan 0.000 0.557 101 Y N -1.988 117.189 120.300 -1.871 0.000 2.750 101 Y HA 0.697 5.253 4.550 0.010 0.000 0.335 101 Y C -0.190 175.352 175.900 -0.597 0.000 1.252 101 Y CA -0.884 56.363 58.100 -1.421 0.000 1.064 101 Y CB 0.848 38.310 38.460 -1.663 0.000 1.321 101 Y HN 0.583 nan 8.280 nan 0.000 0.451 102 G N -0.329 108.471 108.800 0.001 0.000 2.534 102 G HA2 0.049 4.016 3.960 0.011 0.000 0.220 102 G HA3 0.049 4.016 3.960 0.011 0.000 0.220 102 G C 0.075 175.073 174.900 0.163 0.000 1.699 102 G CA 0.009 45.151 45.100 0.071 0.000 0.769 102 G HN 0.556 nan 8.290 nan 0.000 0.632 103 Y N 1.329 121.696 120.300 0.112 0.000 2.583 103 Y HA 0.310 4.866 4.550 0.010 0.000 0.293 103 Y C 2.099 177.898 175.900 -0.168 0.000 1.157 103 Y CA -0.010 58.121 58.100 0.051 0.000 1.315 103 Y CB 0.049 38.620 38.460 0.185 0.000 1.021 103 Y HN 0.480 nan 8.280 nan 0.000 0.536 104 G N -1.440 107.273 108.800 -0.145 0.000 2.148 104 G HA2 -0.234 3.732 3.960 0.011 0.000 0.157 104 G HA3 -0.234 3.732 3.960 0.011 0.000 0.157 104 G C -0.623 173.872 174.900 -0.675 0.000 1.012 104 G CA -0.701 43.987 45.100 -0.687 0.000 0.677 104 G HN 0.266 nan 8.290 nan 0.000 0.506 105 Y N 0.198 120.409 120.300 -0.148 0.000 2.594 105 Y HA 0.549 5.105 4.550 0.011 0.000 0.342 105 Y C 0.624 176.497 175.900 -0.044 0.000 1.010 105 Y CA -1.456 56.620 58.100 -0.041 0.000 1.270 105 Y CB 0.094 38.563 38.460 0.015 0.000 1.125 105 Y HN 0.222 nan 8.280 nan 0.000 0.513 106 W N 4.180 125.368 121.300 -0.185 0.000 2.257 106 W HA 0.125 4.794 4.660 0.014 0.000 0.337 106 W C 0.055 176.408 176.519 -0.277 0.000 1.321 106 W CA -0.396 56.754 57.345 -0.325 0.000 1.267 106 W CB -0.181 28.999 29.460 -0.468 0.000 1.187 106 W HN 0.460 nan 8.180 nan 0.000 0.565 107 Y N 0.140 120.444 120.300 0.007 0.000 2.631 107 Y HA 0.706 5.262 4.550 0.011 0.000 0.328 107 Y C -0.805 174.994 175.900 -0.168 0.000 1.118 107 Y CA -3.472 54.609 58.100 -0.032 0.000 1.206 107 Y CB 0.176 38.682 38.460 0.076 0.000 1.337 107 Y HN 0.199 nan 8.280 nan 0.000 0.515 108 F N 1.983 122.223 119.950 0.483 0.000 2.377 108 F HA 0.211 4.743 4.527 0.010 0.000 0.360 108 F C 1.134 177.151 175.800 0.362 0.000 1.147 108 F CA -0.327 57.810 58.000 0.229 0.000 1.170 108 F CB 0.239 39.231 39.000 -0.014 0.000 1.339 108 F HN 0.694 nan 8.300 nan 0.000 0.552 109 D N 2.134 122.797 120.400 0.438 0.000 2.081 109 D HA -0.115 4.531 4.640 0.011 0.000 0.194 109 D C 0.039 176.486 176.300 0.245 0.000 0.986 109 D CA 1.556 55.821 54.000 0.443 0.000 0.837 109 D CB 0.337 41.352 40.800 0.358 0.000 0.985 109 D HN 0.110 nan 8.370 nan 0.000 0.448 110 V N 0.550 120.501 119.914 0.061 0.000 2.525 110 V HA 0.316 4.442 4.120 0.011 0.000 0.299 110 V C -0.982 175.132 176.094 0.033 0.000 1.034 110 V CA -0.903 61.444 62.300 0.079 0.000 0.863 110 V CB 1.507 33.274 31.823 -0.094 0.000 0.999 110 V HN 0.153 nan 8.190 nan 0.000 0.423 111 W N 2.300 123.587 121.300 -0.022 0.000 2.448 111 W HA 0.735 5.402 4.660 0.012 0.000 0.339 111 W C 0.868 177.408 176.519 0.035 0.000 1.124 111 W CA -0.320 57.018 57.345 -0.012 0.000 1.262 111 W CB 0.895 30.278 29.460 -0.127 0.000 1.251 111 W HN 0.741 nan 8.180 nan 0.000 0.597 112 G N 0.173 109.156 108.800 0.305 0.000 2.547 112 G HA2 0.453 4.420 3.960 0.011 0.000 0.291 112 G HA3 0.453 4.420 3.960 0.011 0.000 0.291 112 G C 0.663 175.801 174.900 0.397 0.000 1.211 112 G CA -0.181 45.083 45.100 0.273 0.000 0.950 112 G HN 0.683 nan 8.290 nan 0.000 0.504 113 A N -1.063 121.923 122.820 0.277 0.000 1.969 113 A HA 0.483 4.810 4.320 0.011 0.000 0.218 113 A C 1.612 179.357 177.584 0.267 0.000 1.169 113 A CA 1.764 53.967 52.037 0.278 0.000 0.635 113 A CB -0.978 18.112 19.000 0.150 0.000 0.810 113 A HN 2.606 nan 8.150 nan 0.000 0.445 114 G N -1.832 107.058 108.800 0.151 0.000 2.690 114 G HA2 0.225 4.192 3.960 0.011 0.000 0.686 114 G HA3 0.225 4.192 3.960 0.011 0.000 0.686 114 G C -0.222 174.656 174.900 -0.037 0.000 1.277 114 G CA -0.232 44.810 45.100 -0.096 0.000 0.799 114 G HN 1.440 nan 8.290 nan 0.000 0.613 115 T N -1.305 113.260 114.554 0.019 0.000 2.912 115 T HA 0.811 5.167 4.350 0.011 0.000 0.288 115 T C 0.133 174.859 174.700 0.043 0.000 1.030 115 T CA -0.039 62.081 62.100 0.034 0.000 1.020 115 T CB 2.096 70.998 68.868 0.057 0.000 1.056 115 T HN 1.099 nan 8.240 nan 0.000 0.480 116 T N 1.562 116.129 114.554 0.022 0.000 2.837 116 T HA 0.580 4.936 4.350 0.011 0.000 0.285 116 T C -0.321 174.395 174.700 0.026 0.000 0.984 116 T CA -0.664 61.461 62.100 0.042 0.000 1.049 116 T CB 1.262 70.135 68.868 0.010 0.000 0.947 116 T HN 0.576 nan 8.240 nan 0.000 0.472 117 V N 3.512 123.465 119.914 0.064 0.000 2.448 117 V HA 0.534 4.660 4.120 0.011 0.000 0.295 117 V C -0.031 176.098 176.094 0.058 0.000 1.025 117 V CA -0.616 61.692 62.300 0.012 0.000 0.859 117 V CB 1.976 33.756 31.823 -0.072 0.000 0.988 117 V HN 1.068 nan 8.190 nan 0.000 0.431 118 T N 4.228 118.806 114.554 0.041 0.000 2.824 118 T HA 0.591 4.948 4.350 0.011 0.000 0.282 118 T C -0.579 174.173 174.700 0.087 0.000 0.993 118 T CA -0.493 61.651 62.100 0.072 0.000 0.967 118 T CB 1.742 70.645 68.868 0.059 0.000 0.960 118 T HN 0.297 nan 8.240 nan 0.000 0.441 119 V N 2.715 122.689 119.914 0.100 0.000 2.350 119 V HA 0.783 4.909 4.120 0.011 0.000 0.285 119 V C -0.081 176.073 176.094 0.100 0.000 1.014 119 V CA -0.430 61.918 62.300 0.081 0.000 0.831 119 V CB 1.063 32.920 31.823 0.056 0.000 1.000 119 V HN 0.963 nan 8.190 nan 0.000 0.433 120 S N 2.341 118.103 115.700 0.104 0.000 2.560 120 S HA 0.306 4.783 4.470 0.011 0.000 0.283 120 S C 0.595 175.217 174.600 0.038 0.000 1.141 120 S CA 0.125 58.386 58.200 0.103 0.000 0.902 120 S CB 1.994 65.354 63.200 0.267 0.000 1.104 120 S HN 0.925 nan 8.310 nan 0.000 0.454 121 S N 2.562 118.243 115.700 -0.031 0.000 2.548 121 S HA 0.438 4.914 4.470 0.011 0.000 0.215 121 S C 0.990 175.507 174.600 -0.139 0.000 0.976 121 S CA 0.306 58.471 58.200 -0.058 0.000 0.908 121 S CB -0.170 63.000 63.200 -0.051 0.000 0.781 121 S HN 1.235 nan 8.310 nan 0.000 0.519 122 A N 1.595 124.251 122.820 -0.272 0.000 2.583 122 A HA 0.365 4.691 4.320 0.011 0.000 0.231 122 A C 0.199 177.507 177.584 -0.460 0.000 1.065 122 A CA 0.226 51.923 52.037 -0.567 0.000 0.760 122 A CB -0.039 18.245 19.000 -1.194 0.000 1.001 122 A HN 0.428 nan 8.150 nan 0.000 0.509 123 K N 0.710 120.881 120.400 -0.381 0.000 2.182 123 K HA 0.461 4.788 4.320 0.011 0.000 0.262 123 K C -0.075 176.565 176.600 0.067 0.000 0.957 123 K CA -0.152 56.075 56.287 -0.099 0.000 0.842 123 K CB 1.449 33.910 32.500 -0.064 0.000 1.099 123 K HN 0.684 nan 8.250 nan 0.000 0.438 124 T N 2.267 116.946 114.554 0.209 0.000 2.933 124 T HA 0.103 4.459 4.350 0.011 0.000 0.306 124 T C -0.315 174.517 174.700 0.219 0.000 1.045 124 T CA 0.397 62.674 62.100 0.296 0.000 1.143 124 T CB 0.070 69.069 68.868 0.219 0.000 1.003 124 T HN 0.509 nan 8.240 nan 0.000 0.540 125 T N 5.533 120.249 114.554 0.269 0.000 3.295 125 T HA 0.412 4.769 4.350 0.011 0.000 0.331 125 T C -2.790 171.978 174.700 0.114 0.000 1.142 125 T CA -0.968 61.228 62.100 0.160 0.000 1.078 125 T CB 2.173 71.120 68.868 0.131 0.000 1.150 125 T HN 0.287 nan 8.240 nan 0.000 0.465 126 P HA 0.450 nan 4.420 nan 0.000 0.279 126 P C -2.835 174.421 177.300 -0.074 0.000 1.252 126 P CA -1.925 61.166 63.100 -0.015 0.000 0.811 126 P CB 0.093 31.811 31.700 0.031 0.000 1.035 127 P HA 0.201 nan 4.420 nan 0.000 0.287 127 P C -0.633 176.575 177.300 -0.154 0.000 1.270 127 P CA -0.469 62.557 63.100 -0.123 0.000 0.844 127 P CB 0.929 32.433 31.700 -0.326 0.000 1.068 128 S N 0.626 116.214 115.700 -0.188 0.000 2.438 128 S HA 0.327 4.803 4.470 0.011 0.000 0.293 128 S C -0.058 174.164 174.600 -0.629 0.000 1.141 128 S CA -0.520 57.463 58.200 -0.363 0.000 1.080 128 S CB 0.173 63.176 63.200 -0.329 0.000 0.978 128 S HN 0.159 nan 8.310 nan 0.000 0.479 129 V N 5.735 125.334 119.914 -0.524 0.000 2.350 129 V HA 0.406 4.532 4.120 0.011 0.000 0.276 129 V C -1.124 174.763 176.094 -0.346 0.000 1.028 129 V CA -0.667 61.383 62.300 -0.417 0.000 0.860 129 V CB -0.010 31.679 31.823 -0.224 0.000 0.990 129 V HN 0.699 nan 8.190 nan 0.000 0.453 130 Y N 6.111 126.411 120.300 0.001 0.000 2.393 130 Y HA 0.561 5.117 4.550 0.011 0.000 0.341 130 Y C -2.197 173.720 175.900 0.028 0.000 0.988 130 Y CA -3.558 54.552 58.100 0.017 0.000 1.078 130 Y CB 1.788 40.262 38.460 0.024 0.000 1.203 130 Y HN 0.415 nan 8.280 nan 0.000 0.453 131 P HA 0.231 nan 4.420 nan 0.000 0.280 131 P C -0.668 176.715 177.300 0.139 0.000 1.244 131 P CA -0.150 63.042 63.100 0.154 0.000 0.784 131 P CB 1.404 33.190 31.700 0.144 0.000 0.913 132 L N 2.467 123.766 121.223 0.126 0.000 2.603 132 L HA 0.402 4.748 4.340 0.011 0.000 0.242 132 L C 0.942 177.824 176.870 0.018 0.000 1.169 132 L CA -0.749 54.140 54.840 0.081 0.000 1.029 132 L CB 0.334 42.446 42.059 0.088 0.000 1.361 132 L HN 0.368 nan 8.230 nan 0.000 0.439 133 A N 2.591 125.433 122.820 0.036 0.000 2.445 133 A HA 0.545 4.872 4.320 0.011 0.000 0.242 133 A C -2.146 175.453 177.584 0.025 0.000 1.075 133 A CA -0.876 51.172 52.037 0.018 0.000 0.777 133 A CB -0.289 18.817 19.000 0.176 0.000 1.013 133 A HN 0.293 nan 8.150 nan 0.000 0.493 134 P HA 0.275 nan 4.420 nan 0.000 0.271 134 P C 0.422 177.781 177.300 0.098 0.000 1.216 134 P CA 0.197 63.327 63.100 0.049 0.000 0.771 134 P CB 0.523 32.261 31.700 0.064 0.000 0.864 135 G N 1.504 110.343 108.800 0.065 0.000 2.414 135 G HA2 0.058 4.024 3.960 0.011 0.000 0.236 135 G HA3 0.058 4.024 3.960 0.011 0.000 0.236 135 G C 0.677 175.619 174.900 0.071 0.000 1.293 135 G CA -0.283 44.854 45.100 0.061 0.000 0.869 135 G HN 0.515 nan 8.290 nan 0.000 0.556 136 S N 1.110 116.850 115.700 0.066 0.000 3.613 136 S HA 0.335 4.811 4.470 0.011 0.000 0.220 136 S C 1.229 175.856 174.600 0.044 0.000 1.261 136 S CA 0.400 58.635 58.200 0.060 0.000 1.143 136 S CB -0.689 62.539 63.200 0.047 0.000 1.315 136 S HN 1.406 nan 8.310 nan 0.000 0.450 137 A N 0.504 123.351 122.820 0.045 0.000 2.502 137 A HA 0.652 4.978 4.320 0.011 0.000 0.253 137 A C 0.362 177.967 177.584 0.036 0.000 0.938 137 A CA 0.147 52.204 52.037 0.034 0.000 1.086 137 A CB -0.264 18.751 19.000 0.025 0.000 1.176 137 A HN 0.847 nan 8.150 nan 0.000 0.499 138 A N 0.391 123.240 122.820 0.048 0.000 2.327 138 A HA 0.678 5.005 4.320 0.011 0.000 0.283 138 A C 0.774 178.387 177.584 0.048 0.000 1.127 138 A CA 0.261 52.326 52.037 0.047 0.000 0.810 138 A CB 0.490 19.524 19.000 0.056 0.000 1.066 138 A HN 1.547 nan 8.150 nan 0.000 0.492 139 A N 2.540 125.382 122.820 0.036 0.000 3.074 139 A HA 0.514 4.840 4.320 0.011 0.000 0.251 139 A C 1.007 178.614 177.584 0.040 0.000 1.695 139 A CA 0.291 52.348 52.037 0.033 0.000 1.343 139 A CB -1.502 17.512 19.000 0.023 0.000 1.078 139 A HN 2.069 nan 8.150 nan 0.000 0.644 140 A N 0.507 123.362 122.820 0.058 0.000 2.581 140 A HA 0.356 4.683 4.320 0.011 0.000 0.257 140 A C 1.058 178.670 177.584 0.046 0.000 1.022 140 A CA 0.942 53.021 52.037 0.069 0.000 0.812 140 A CB -0.526 18.533 19.000 0.099 0.000 0.918 140 A HN 1.605 nan 8.150 nan 0.000 0.516 141 A N 2.736 125.578 122.820 0.037 0.000 3.687 141 A HA 0.670 4.996 4.320 0.011 0.000 0.164 141 A C 1.778 179.377 177.584 0.025 0.000 1.564 141 A CA 0.442 52.495 52.037 0.026 0.000 0.896 141 A CB -0.697 18.314 19.000 0.018 0.000 1.731 141 A HN 1.331 nan 8.150 nan 0.000 0.607 142 S N -0.162 115.549 115.700 0.018 0.000 2.393 142 S HA -0.151 4.325 4.470 0.011 0.000 0.235 142 S C 0.729 175.341 174.600 0.019 0.000 1.061 142 S CA 1.577 59.787 58.200 0.016 0.000 1.129 142 S CB -0.499 62.706 63.200 0.009 0.000 1.011 142 S HN 0.524 nan 8.310 nan 0.000 0.436 143 M N 1.037 120.645 119.600 0.014 0.000 2.364 143 M HA 0.572 5.058 4.480 0.011 0.000 0.334 143 M C -0.826 175.478 176.300 0.008 0.000 1.107 143 M CA -0.809 54.495 55.300 0.006 0.000 0.988 143 M CB 1.661 34.257 32.600 -0.007 0.000 1.673 143 M HN 0.097 nan 8.290 nan 0.000 0.441 144 V N 2.891 122.805 119.914 0.001 0.000 2.448 144 V HA 0.474 4.601 4.120 0.011 0.000 0.295 144 V C -0.391 175.639 176.094 -0.106 0.000 1.025 144 V CA -0.147 62.145 62.300 -0.014 0.000 0.859 144 V CB 1.958 33.824 31.823 0.071 0.000 0.988 144 V HN 0.928 nan 8.190 nan 0.000 0.431 145 T N 8.540 123.027 114.554 -0.112 0.000 2.780 145 T HA 0.547 4.903 4.350 0.011 0.000 0.294 145 T C 0.016 174.571 174.700 -0.242 0.000 0.949 145 T CA 0.071 62.079 62.100 -0.153 0.000 1.074 145 T CB 0.422 69.246 68.868 -0.074 0.000 0.910 145 T HN 0.512 nan 8.240 nan 0.000 0.501 146 L N 2.098 123.120 121.223 -0.335 0.000 2.558 146 L HA 0.994 5.340 4.340 0.011 0.000 0.260 146 L C 0.788 177.554 176.870 -0.173 0.000 1.130 146 L CA -1.122 53.509 54.840 -0.349 0.000 1.049 146 L CB 1.244 42.971 42.059 -0.553 0.000 1.758 146 L HN 0.798 nan 8.230 nan 0.000 0.555 147 G N -0.903 107.917 108.800 0.032 0.000 2.339 147 G HA2 0.404 4.370 3.960 0.011 0.000 0.302 147 G HA3 0.404 4.370 3.960 0.011 0.000 0.302 147 G C -1.795 173.366 174.900 0.434 0.000 1.425 147 G CA -0.288 45.027 45.100 0.357 0.000 0.899 147 G HN 0.943 nan 8.290 nan 0.000 0.619 148 c N -0.605 118.226 118.600 0.385 0.000 2.783 148 c HA 0.853 5.429 4.570 0.011 0.000 0.312 148 c C -0.566 173.593 174.090 0.115 0.000 1.182 148 c CA -1.189 55.241 56.329 0.169 0.000 1.432 148 c CB 0.805 43.326 42.510 0.018 0.000 1.933 148 c HN 1.138 nan 8.230 nan 0.000 0.473 149 L N 3.284 124.573 121.223 0.110 0.000 2.292 149 L HA 0.709 5.055 4.340 0.011 0.000 0.284 149 L C -0.262 176.597 176.870 -0.019 0.000 1.065 149 L CA -0.105 54.792 54.840 0.095 0.000 0.806 149 L CB 1.467 43.639 42.059 0.189 0.000 1.175 149 L HN 0.732 nan 8.230 nan 0.000 0.431 150 V N 5.953 125.862 119.914 -0.009 0.000 2.266 150 V HA 0.400 4.526 4.120 0.011 0.000 0.271 150 V C -0.117 176.018 176.094 0.069 0.000 1.032 150 V CA -0.748 61.506 62.300 -0.076 0.000 0.806 150 V CB 0.571 32.316 31.823 -0.130 0.000 1.052 150 V HN 0.826 nan 8.190 nan 0.000 0.449 151 K N 2.242 122.643 120.400 0.002 0.000 2.281 151 K HA 0.815 5.141 4.320 0.011 0.000 0.242 151 K C 0.482 177.157 176.600 0.125 0.000 0.971 151 K CA -0.122 56.236 56.287 0.118 0.000 0.834 151 K CB 2.079 34.650 32.500 0.118 0.000 1.181 151 K HN 0.890 nan 8.250 nan 0.000 0.435 152 G N 2.001 110.879 108.800 0.130 0.000 2.351 152 G HA2 -0.264 3.702 3.960 0.011 0.000 0.297 152 G HA3 -0.264 3.702 3.960 0.011 0.000 0.297 152 G C -0.788 174.172 174.900 0.101 0.000 1.054 152 G CA 0.853 45.995 45.100 0.068 0.000 1.123 152 G HN 0.784 nan 8.290 nan 0.000 0.512 153 Y N -1.931 118.376 120.300 0.012 0.000 2.633 153 Y HA 0.892 5.448 4.550 0.010 0.000 0.339 153 Y C -0.533 175.498 175.900 0.219 0.000 1.045 153 Y CA -2.867 55.197 58.100 -0.060 0.000 1.098 153 Y CB 1.638 39.852 38.460 -0.410 0.000 1.296 153 Y HN 0.530 nan 8.280 nan 0.000 0.494 154 F N 2.543 122.565 119.950 0.120 0.000 2.660 154 F HA 0.539 5.072 4.527 0.010 0.000 0.320 154 F C -3.045 172.982 175.800 0.378 0.000 1.099 154 F CA -1.594 56.539 58.000 0.220 0.000 1.061 154 F CB 2.158 41.184 39.000 0.043 0.000 1.300 154 F HN 0.458 nan 8.300 nan 0.000 0.479 155 P HA 0.287 nan 4.420 nan 0.000 0.336 155 P C -1.049 176.242 177.300 -0.015 0.000 1.288 155 P CA -0.228 62.515 63.100 -0.595 0.000 0.766 155 P CB 1.181 32.478 31.700 -0.670 0.000 1.461 156 E N 0.146 120.216 120.200 -0.216 0.000 2.373 156 E HA 0.286 4.643 4.350 0.011 0.000 0.263 156 E C -1.724 174.820 176.600 -0.094 0.000 1.073 156 E CA -0.826 55.476 56.400 -0.164 0.000 0.894 156 E CB -0.124 29.358 29.700 -0.363 0.000 1.008 156 E HN 0.434 nan 8.360 nan 0.000 0.420 157 P HA 0.391 nan 4.420 nan 0.000 0.295 157 P C -1.111 176.203 177.300 0.023 0.000 1.303 157 P CA -0.680 62.407 63.100 -0.023 0.000 0.907 157 P CB 1.397 33.063 31.700 -0.055 0.000 1.322 158 V N -3.153 116.755 119.914 -0.011 0.000 2.769 158 V HA 0.798 4.924 4.120 0.011 0.000 0.312 158 V C -0.069 175.969 176.094 -0.094 0.000 1.061 158 V CA -0.712 61.526 62.300 -0.103 0.000 0.931 158 V CB 1.099 32.726 31.823 -0.326 0.000 1.010 158 V HN 0.765 nan 8.190 nan 0.000 0.433 159 T N 0.831 115.326 114.554 -0.100 0.000 2.756 159 T HA 0.728 5.084 4.350 0.011 0.000 0.290 159 T C -0.515 174.113 174.700 -0.120 0.000 0.985 159 T CA -0.532 61.516 62.100 -0.087 0.000 0.955 159 T CB 0.970 69.795 68.868 -0.072 0.000 0.930 159 T HN 0.797 nan 8.240 nan 0.000 0.451 160 V N 4.838 124.681 119.914 -0.119 0.000 2.417 160 V HA 0.785 4.911 4.120 0.011 0.000 0.291 160 V C 0.590 176.575 176.094 -0.181 0.000 1.024 160 V CA -0.567 61.615 62.300 -0.196 0.000 0.861 160 V CB 1.474 33.190 31.823 -0.179 0.000 0.985 160 V HN 1.230 nan 8.190 nan 0.000 0.436 161 T N 0.745 115.138 114.554 -0.269 0.000 2.896 161 T HA 0.707 5.064 4.350 0.011 0.000 0.297 161 T C -1.547 172.990 174.700 -0.272 0.000 1.108 161 T CA -0.707 61.305 62.100 -0.146 0.000 1.004 161 T CB 1.732 70.569 68.868 -0.051 0.000 1.159 161 T HN 0.423 nan 8.240 nan 0.000 0.499 162 W N 0.840 122.127 121.300 -0.022 0.000 2.666 162 W HA 0.569 5.235 4.660 0.011 0.000 0.334 162 W C 0.043 176.557 176.519 -0.007 0.000 1.051 162 W CA -0.611 56.725 57.345 -0.015 0.000 1.224 162 W CB 0.700 30.148 29.460 -0.021 0.000 1.405 162 W HN 0.801 nan 8.180 nan 0.000 0.513 163 N N 1.854 120.690 118.700 0.227 0.000 2.686 163 N HA -0.250 4.496 4.740 0.011 0.000 0.261 163 N C 0.310 175.871 175.510 0.085 0.000 1.001 163 N CA 1.540 54.670 53.050 0.135 0.000 0.764 163 N CB -1.622 36.947 38.487 0.136 0.000 0.898 163 N HN 0.622 nan 8.380 nan 0.000 0.544 164 S N -2.586 113.144 115.700 0.050 0.000 3.319 164 S HA -0.218 4.259 4.470 0.011 0.000 0.319 164 S C 1.404 176.024 174.600 0.033 0.000 1.236 164 S CA 2.108 60.323 58.200 0.025 0.000 0.964 164 S CB -1.439 61.773 63.200 0.021 0.000 1.040 164 S HN 1.686 nan 8.310 nan 0.000 0.620 165 G N -0.392 108.445 108.800 0.062 0.000 2.175 165 G HA2 -0.340 3.626 3.960 0.011 0.000 0.244 165 G HA3 -0.340 3.626 3.960 0.011 0.000 0.244 165 G C 1.034 175.966 174.900 0.053 0.000 0.982 165 G CA 1.214 46.350 45.100 0.060 0.000 0.641 165 G HN 1.613 nan 8.290 nan 0.000 0.527 166 S N -0.463 115.270 115.700 0.055 0.000 2.368 166 S HA 0.092 4.568 4.470 0.011 0.000 0.225 166 S C 1.694 176.322 174.600 0.047 0.000 1.030 166 S CA 1.557 59.783 58.200 0.044 0.000 0.999 166 S CB -0.116 63.111 63.200 0.045 0.000 0.844 166 S HN 0.984 nan 8.310 nan 0.000 0.459 167 L N 2.039 123.306 121.223 0.074 0.000 2.821 167 L HA 0.526 4.872 4.340 0.011 0.000 0.239 167 L C 1.657 178.543 176.870 0.027 0.000 1.391 167 L CA 0.049 54.918 54.840 0.048 0.000 1.231 167 L CB -0.837 41.260 42.059 0.062 0.000 1.598 167 L HN 0.400 nan 8.230 nan 0.000 0.428 168 A N 0.542 123.374 122.820 0.020 0.000 2.024 168 A HA 0.124 4.450 4.320 0.011 0.000 0.220 168 A C 1.418 178.980 177.584 -0.036 0.000 1.164 168 A CA 1.109 53.151 52.037 0.007 0.000 0.643 168 A CB -0.453 18.548 19.000 0.001 0.000 0.806 168 A HN 0.567 nan 8.150 nan 0.000 0.451 169 A N -2.131 120.655 122.820 -0.056 0.000 2.304 169 A HA 0.522 4.849 4.320 0.011 0.000 0.301 169 A C 1.355 178.856 177.584 -0.140 0.000 1.132 169 A CA 0.197 52.180 52.037 -0.089 0.000 0.819 169 A CB -0.071 18.889 19.000 -0.066 0.000 1.094 169 A HN 1.934 nan 8.150 nan 0.000 0.492 170 G N 0.259 108.955 108.800 -0.172 0.000 2.198 170 G HA2 -0.107 3.859 3.960 0.011 0.000 0.260 170 G HA3 -0.107 3.859 3.960 0.011 0.000 0.260 170 G C 0.075 174.805 174.900 -0.284 0.000 1.025 170 G CA 0.277 45.252 45.100 -0.208 0.000 0.769 170 G HN 1.197 nan 8.290 nan 0.000 0.507 171 V N -0.484 119.240 119.914 -0.316 0.000 2.716 171 V HA 0.712 4.838 4.120 0.011 0.000 0.304 171 V C 0.257 176.105 176.094 -0.409 0.000 1.053 171 V CA -0.516 61.619 62.300 -0.275 0.000 0.984 171 V CB 1.795 33.558 31.823 -0.099 0.000 1.021 171 V HN 0.440 nan 8.190 nan 0.000 0.467 172 H N 0.493 119.502 119.070 -0.102 0.000 3.277 172 H HA 0.359 4.921 4.556 0.010 0.000 0.329 172 H C -0.668 174.499 175.328 -0.268 0.000 1.034 172 H CA -0.275 55.612 56.048 -0.268 0.000 1.530 172 H CB 1.438 30.962 29.762 -0.396 0.000 1.837 172 H HN 0.629 nan 8.280 nan 0.000 0.493 173 T N 4.443 118.938 114.554 -0.098 0.000 2.749 173 T HA 0.317 4.673 4.350 0.011 0.000 0.287 173 T C -0.263 174.384 174.700 -0.089 0.000 0.970 173 T CA -0.429 61.677 62.100 0.010 0.000 0.980 173 T CB 0.177 69.087 68.868 0.069 0.000 0.924 173 T HN 0.217 nan 8.240 nan 0.000 0.456 174 F N 3.684 123.697 119.950 0.105 0.000 2.378 174 F HA 0.444 4.977 4.527 0.010 0.000 0.325 174 F C -1.583 174.256 175.800 0.065 0.000 1.097 174 F CA -2.683 55.364 58.000 0.079 0.000 1.079 174 F CB 0.137 39.177 39.000 0.066 0.000 1.240 174 F HN 0.310 nan 8.300 nan 0.000 0.519 175 P HA 0.048 nan 4.420 nan 0.000 0.264 175 P C -0.709 176.682 177.300 0.152 0.000 1.183 175 P CA -0.178 63.011 63.100 0.148 0.000 0.763 175 P CB 0.229 32.003 31.700 0.123 0.000 0.807 176 A N 3.365 126.247 122.820 0.104 0.000 2.462 176 A HA 0.394 4.720 4.320 0.011 0.000 0.243 176 A C 0.324 178.012 177.584 0.174 0.000 1.076 176 A CA -0.186 51.928 52.037 0.128 0.000 0.773 176 A CB -0.061 18.952 19.000 0.022 0.000 1.010 176 A HN 0.488 nan 8.150 nan 0.000 0.493 177 V N 1.516 121.565 119.914 0.225 0.000 2.540 177 V HA 0.686 4.812 4.120 0.011 0.000 0.302 177 V C -0.368 175.848 176.094 0.204 0.000 1.035 177 V CA -1.037 61.398 62.300 0.225 0.000 0.873 177 V CB 1.176 33.070 31.823 0.118 0.000 0.992 177 V HN 0.879 nan 8.190 nan 0.000 0.428 178 L N 3.921 125.220 121.223 0.126 0.000 2.380 178 L HA 0.570 4.916 4.340 0.011 0.000 0.273 178 L C -0.013 176.789 176.870 -0.112 0.000 1.138 178 L CA 0.881 55.592 54.840 -0.215 0.000 0.832 178 L CB 0.901 42.791 42.059 -0.282 0.000 1.124 178 L HN 1.034 nan 8.230 nan 0.000 0.454 179 Q N 4.308 124.020 119.800 -0.148 0.000 2.281 179 Q HA 0.503 4.850 4.340 0.011 0.000 0.263 179 Q C -0.267 175.671 176.000 -0.104 0.000 0.989 179 Q CA -0.078 55.671 55.803 -0.089 0.000 0.852 179 Q CB 1.678 30.388 28.738 -0.047 0.000 1.337 179 Q HN 1.031 nan 8.270 nan 0.000 0.418 180 A N 2.833 125.598 122.820 -0.092 0.000 2.822 180 A HA -0.080 4.246 4.320 0.011 0.000 0.287 180 A C 0.849 178.350 177.584 -0.139 0.000 1.479 180 A CA 1.455 53.435 52.037 -0.095 0.000 0.779 180 A CB -2.292 16.666 19.000 -0.070 0.000 1.022 180 A HN 2.283 nan 8.150 nan 0.000 0.532 181 A N -3.315 119.396 122.820 -0.180 0.000 2.887 181 A HA -0.131 4.195 4.320 0.011 0.000 0.257 181 A C 0.233 177.650 177.584 -0.278 0.000 1.372 181 A CA 1.703 53.570 52.037 -0.284 0.000 0.879 181 A CB -2.062 16.744 19.000 -0.324 0.000 1.082 181 A HN 1.785 nan 8.150 nan 0.000 0.703 182 L N -2.054 119.048 121.223 -0.202 0.000 2.371 182 L HA 0.658 5.004 4.340 0.011 0.000 0.262 182 L C -0.235 176.456 176.870 -0.298 0.000 1.006 182 L CA -1.005 53.740 54.840 -0.158 0.000 0.818 182 L CB 1.954 43.960 42.059 -0.088 0.000 1.354 182 L HN 0.310 nan 8.230 nan 0.000 0.415 183 Y N 0.017 120.142 120.300 -0.291 0.000 2.387 183 Y HA 0.495 5.051 4.550 0.010 0.000 0.330 183 Y C 0.109 175.802 175.900 -0.345 0.000 1.133 183 Y CA -0.271 57.541 58.100 -0.480 0.000 1.152 183 Y CB 2.292 40.116 38.460 -1.059 0.000 1.215 183 Y HN 0.376 nan 8.280 nan 0.000 0.466 184 T N 4.934 119.566 114.554 0.130 0.000 2.971 184 T HA 0.580 4.937 4.350 0.011 0.000 0.304 184 T C -1.594 173.245 174.700 0.232 0.000 1.038 184 T CA -0.681 61.547 62.100 0.213 0.000 1.007 184 T CB 1.046 69.992 68.868 0.129 0.000 1.055 184 T HN 0.445 nan 8.240 nan 0.000 0.451 185 L N 0.468 121.849 121.223 0.263 0.000 2.415 185 L HA 1.009 5.356 4.340 0.011 0.000 0.256 185 L C -0.381 176.582 176.870 0.156 0.000 1.010 185 L CA -0.987 53.971 54.840 0.196 0.000 0.826 185 L CB 1.623 43.811 42.059 0.216 0.000 1.405 185 L HN 0.601 nan 8.230 nan 0.000 0.410 186 S N 0.002 115.803 115.700 0.168 0.000 2.648 186 S HA 0.906 5.383 4.470 0.011 0.000 0.305 186 S C -0.427 174.398 174.600 0.376 0.000 1.094 186 S CA -0.627 57.686 58.200 0.188 0.000 0.983 186 S CB 1.582 64.829 63.200 0.079 0.000 1.101 186 S HN 1.009 nan 8.310 nan 0.000 0.514 187 S N 0.722 116.654 115.700 0.386 0.000 2.547 187 S HA 0.727 5.204 4.470 0.011 0.000 0.281 187 S C -0.669 174.258 174.600 0.545 0.000 1.118 187 S CA -0.557 57.938 58.200 0.493 0.000 0.947 187 S CB 1.160 64.626 63.200 0.444 0.000 1.053 187 S HN 1.146 nan 8.310 nan 0.000 0.482 188 S N 2.628 118.594 115.700 0.443 0.000 2.578 188 S HA 0.847 5.324 4.470 0.011 0.000 0.301 188 S C -0.924 173.607 174.600 -0.115 0.000 1.091 188 S CA -0.720 57.601 58.200 0.202 0.000 1.032 188 S CB 1.631 64.969 63.200 0.230 0.000 1.064 188 S HN 1.062 nan 8.310 nan 0.000 0.508 189 V N 2.269 121.902 119.914 -0.470 0.000 2.577 189 V HA 0.507 4.633 4.120 0.011 0.000 0.294 189 V C -0.865 174.942 176.094 -0.478 0.000 1.052 189 V CA -0.164 61.695 62.300 -0.734 0.000 0.891 189 V CB 1.791 32.614 31.823 -1.667 0.000 1.017 189 V HN 1.120 nan 8.190 nan 0.000 0.436 190 T N 6.826 121.208 114.554 -0.287 0.000 2.744 190 T HA 0.610 4.966 4.350 0.011 0.000 0.291 190 T C -0.214 174.386 174.700 -0.167 0.000 0.957 190 T CA -0.053 61.935 62.100 -0.186 0.000 1.002 190 T CB 1.099 69.912 68.868 -0.092 0.000 0.919 190 T HN 1.046 nan 8.240 nan 0.000 0.468 191 V N 2.026 121.855 119.914 -0.141 0.000 3.074 191 V HA 0.785 4.912 4.120 0.011 0.000 0.314 191 V C -2.985 173.098 176.094 -0.018 0.000 1.117 191 V CA -3.454 58.797 62.300 -0.081 0.000 1.014 191 V CB 1.670 33.449 31.823 -0.073 0.000 1.057 191 V HN 0.407 nan 8.190 nan 0.000 0.438 192 P HA 0.101 nan 4.420 nan 0.000 0.262 192 P C 1.038 178.377 177.300 0.064 0.000 1.182 192 P CA 0.602 63.718 63.100 0.027 0.000 0.761 192 P CB 0.849 32.564 31.700 0.025 0.000 0.795 193 S N 2.600 118.337 115.700 0.062 0.000 2.413 193 S HA -0.194 4.282 4.470 0.011 0.000 0.237 193 S C 1.707 176.361 174.600 0.090 0.000 1.044 193 S CA 2.133 60.387 58.200 0.090 0.000 1.024 193 S CB -0.554 62.682 63.200 0.061 0.000 0.829 193 S HN 0.659 nan 8.310 nan 0.000 0.475 194 S N -1.015 114.722 115.700 0.061 0.000 2.528 194 S HA 0.210 4.686 4.470 0.011 0.000 0.219 194 S C 1.738 176.372 174.600 0.055 0.000 0.985 194 S CA 0.666 58.892 58.200 0.043 0.000 0.914 194 S CB -0.027 63.188 63.200 0.025 0.000 0.776 194 S HN 0.314 nan 8.310 nan 0.000 0.526 195 S N 0.158 115.913 115.700 0.091 0.000 2.446 195 S HA 0.235 4.711 4.470 0.011 0.000 0.225 195 S C -0.215 174.492 174.600 0.178 0.000 1.016 195 S CA 0.101 58.365 58.200 0.106 0.000 0.943 195 S CB -0.037 63.221 63.200 0.095 0.000 0.786 195 S HN 0.804 nan 8.310 nan 0.000 0.508 196 W N 0.793 122.090 121.300 -0.005 0.000 3.022 196 W HA 0.457 5.124 4.660 0.011 0.000 0.335 196 W C -2.795 173.727 176.519 0.004 0.000 1.133 196 W CA -1.802 55.544 57.345 0.002 0.000 1.219 196 W CB 1.275 30.733 29.460 -0.003 0.000 1.409 196 W HN -0.157 nan 8.180 nan 0.000 0.507 197 P HA -0.076 nan 4.420 nan 0.000 0.241 197 P C 1.321 178.326 177.300 -0.493 0.000 1.191 197 P CA 1.394 63.731 63.100 -1.273 0.000 0.771 197 P CB 0.246 31.273 31.700 -1.122 0.000 0.929 198 S N -1.283 114.269 115.700 -0.246 0.000 2.419 198 S HA -0.148 4.328 4.470 0.011 0.000 0.235 198 S C 0.897 175.457 174.600 -0.066 0.000 1.019 198 S CA 0.935 59.061 58.200 -0.124 0.000 0.982 198 S CB -0.540 62.621 63.200 -0.065 0.000 0.789 198 S HN 0.280 nan 8.310 nan 0.000 0.490 199 E N 0.137 120.325 120.200 -0.020 0.000 2.263 199 E HA 0.393 4.749 4.350 0.011 0.000 0.264 199 E C -1.217 175.458 176.600 0.125 0.000 0.923 199 E CA -0.516 55.915 56.400 0.052 0.000 0.802 199 E CB 1.630 31.378 29.700 0.080 0.000 1.228 199 E HN -0.067 nan 8.360 nan 0.000 0.417 200 T N 1.620 116.253 114.554 0.131 0.000 2.737 200 T HA 0.225 4.581 4.350 0.011 0.000 0.296 200 T C -0.765 174.079 174.700 0.241 0.000 0.922 200 T CA -0.297 61.913 62.100 0.184 0.000 1.079 200 T CB 0.166 69.109 68.868 0.124 0.000 0.892 200 T HN 0.123 nan 8.240 nan 0.000 0.514 201 V N 5.813 125.936 119.914 0.348 0.000 2.318 201 V HA 0.298 4.425 4.120 0.011 0.000 0.271 201 V C 0.687 176.960 176.094 0.299 0.000 1.030 201 V CA -0.678 61.793 62.300 0.286 0.000 0.844 201 V CB 1.100 33.027 31.823 0.174 0.000 1.015 201 V HN 0.846 nan 8.190 nan 0.000 0.460 202 T N 4.248 118.960 114.554 0.264 0.000 2.907 202 T HA 0.380 4.736 4.350 0.011 0.000 0.284 202 T C -0.044 174.745 174.700 0.149 0.000 1.004 202 T CA -0.264 61.946 62.100 0.183 0.000 1.063 202 T CB 1.041 69.968 68.868 0.098 0.000 0.992 202 T HN 0.925 nan 8.240 nan 0.000 0.483 203 c N 3.679 122.202 118.600 -0.128 0.000 2.319 203 c HA 0.700 5.276 4.570 0.011 0.000 0.323 203 c C -0.386 173.443 174.090 -0.435 0.000 1.277 203 c CA -1.267 54.659 56.329 -0.673 0.000 1.517 203 c CB -1.051 40.682 42.510 -1.296 0.000 2.206 203 c HN 0.904 nan 8.230 nan 0.000 0.486 204 N N 3.134 121.586 118.700 -0.414 0.000 2.425 204 N HA 0.601 5.348 4.740 0.011 0.000 0.268 204 N C -0.860 174.490 175.510 -0.266 0.000 0.991 204 N CA -0.573 52.323 53.050 -0.256 0.000 0.931 204 N CB 1.773 40.163 38.487 -0.161 0.000 1.130 204 N HN 0.612 nan 8.380 nan 0.000 0.493 205 V N 0.720 120.504 119.914 -0.217 0.000 2.513 205 V HA 0.856 4.983 4.120 0.011 0.000 0.299 205 V C -0.160 175.846 176.094 -0.146 0.000 1.035 205 V CA -0.898 61.279 62.300 -0.205 0.000 0.889 205 V CB 1.368 33.055 31.823 -0.227 0.000 0.988 205 V HN 0.821 nan 8.190 nan 0.000 0.440 206 A N 2.614 125.357 122.820 -0.128 0.000 2.359 206 A HA 0.676 5.002 4.320 0.011 0.000 0.303 206 A C -0.843 176.710 177.584 -0.051 0.000 1.066 206 A CA -0.459 51.530 52.037 -0.080 0.000 0.730 206 A CB 0.956 19.913 19.000 -0.073 0.000 1.211 206 A HN 0.966 nan 8.150 nan 0.000 0.439 207 H N 5.611 124.600 119.070 -0.135 0.000 2.791 207 H HA 0.286 4.849 4.556 0.011 0.000 0.272 207 H C -2.246 173.048 175.328 -0.057 0.000 1.188 207 H CA -1.767 54.210 56.048 -0.118 0.000 1.436 207 H CB 1.862 31.546 29.762 -0.130 0.000 1.467 207 H HN 0.469 nan 8.280 nan 0.000 0.500 208 P HA -0.050 nan 4.420 nan 0.000 0.222 208 P C 1.393 178.582 177.300 -0.185 0.000 1.153 208 P CA 0.880 63.891 63.100 -0.148 0.000 0.798 208 P CB 0.346 31.975 31.700 -0.119 0.000 0.796 209 A N 1.420 124.008 122.820 -0.387 0.000 1.917 209 A HA -0.180 4.146 4.320 0.011 0.000 0.219 209 A C 2.164 179.711 177.584 -0.061 0.000 1.182 209 A CA 2.541 54.419 52.037 -0.266 0.000 0.633 209 A CB -1.574 17.196 19.000 -0.384 0.000 0.819 209 A HN 0.403 nan 8.150 nan 0.000 0.448 210 S N -1.867 113.881 115.700 0.080 0.000 2.679 210 S HA 0.335 4.812 4.470 0.011 0.000 0.233 210 S C 0.613 175.283 174.600 0.117 0.000 0.951 210 S CA 0.702 59.030 58.200 0.213 0.000 0.973 210 S CB -0.322 63.106 63.200 0.380 0.000 0.778 210 S HN 0.686 nan 8.310 nan 0.000 0.477 211 S N 0.811 116.537 115.700 0.043 0.000 3.350 211 S HA -0.150 4.327 4.470 0.011 0.000 0.341 211 S C 0.215 174.833 174.600 0.030 0.000 1.176 211 S CA 1.178 59.391 58.200 0.022 0.000 0.972 211 S CB -1.907 61.305 63.200 0.019 0.000 0.953 211 S HN 0.851 nan 8.310 nan 0.000 0.565 212 T N 2.401 116.990 114.554 0.058 0.000 2.729 212 T HA 0.346 4.702 4.350 0.011 0.000 0.296 212 T C 0.037 174.737 174.700 -0.000 0.000 0.928 212 T CA -0.126 61.995 62.100 0.035 0.000 1.045 212 T CB 0.992 69.888 68.868 0.046 0.000 0.902 212 T HN 0.191 nan 8.240 nan 0.000 0.500 213 K N 2.712 123.101 120.400 -0.017 0.000 2.339 213 K HA 0.645 4.971 4.320 0.011 0.000 0.264 213 K C -1.094 175.479 176.600 -0.044 0.000 0.986 213 K CA -0.587 55.678 56.287 -0.036 0.000 0.866 213 K CB 1.788 34.270 32.500 -0.030 0.000 1.103 213 K HN 0.298 nan 8.250 nan 0.000 0.441 214 V N 2.693 122.567 119.914 -0.067 0.000 2.876 214 V HA 0.309 4.435 4.120 0.011 0.000 0.312 214 V C -1.230 174.810 176.094 -0.089 0.000 1.085 214 V CA -0.851 61.406 62.300 -0.071 0.000 0.945 214 V CB 2.288 34.064 31.823 -0.078 0.000 1.017 214 V HN 0.722 nan 8.190 nan 0.000 0.428 215 D N 3.623 123.984 120.400 -0.066 0.000 2.425 215 D HA 0.370 5.016 4.640 0.011 0.000 0.240 215 D C -0.677 175.593 176.300 -0.050 0.000 1.080 215 D CA -0.569 53.390 54.000 -0.068 0.000 0.836 215 D CB 2.249 43.027 40.800 -0.037 0.000 1.125 215 D HN 0.295 nan 8.370 nan 0.000 0.525 216 K N 1.936 122.293 120.400 -0.071 0.000 2.265 216 K HA 0.210 4.536 4.320 0.011 0.000 0.267 216 K C -0.550 176.065 176.600 0.025 0.000 0.994 216 K CA -0.712 55.563 56.287 -0.020 0.000 0.860 216 K CB 1.097 33.580 32.500 -0.028 0.000 1.099 216 K HN 0.092 nan 8.250 nan 0.000 0.448 217 K N 5.933 126.375 120.400 0.070 0.000 2.312 217 K HA 0.208 4.534 4.320 0.011 0.000 0.287 217 K C -0.272 176.429 176.600 0.167 0.000 1.062 217 K CA -0.545 55.816 56.287 0.123 0.000 0.934 217 K CB 0.417 32.984 32.500 0.112 0.000 1.027 217 K HN 0.563 nan 8.250 nan 0.000 0.478 218 I N 6.087 126.792 120.570 0.226 0.000 2.416 218 I HA 0.118 4.294 4.170 0.011 0.000 0.288 218 I C 0.251 176.627 176.117 0.432 0.000 1.051 218 I CA -0.425 61.033 61.300 0.262 0.000 1.375 218 I CB 0.402 38.496 38.000 0.156 0.000 1.407 218 I HN 0.414 nan 8.210 nan 0.000 0.516 219 V N 5.287 125.443 119.914 0.403 0.000 2.925 219 V HA 0.687 4.814 4.120 0.011 0.000 0.311 219 V C -2.601 173.743 176.094 0.418 0.000 1.104 219 V CA -1.873 60.662 62.300 0.391 0.000 0.954 219 V CB 1.870 33.802 31.823 0.181 0.000 1.022 219 V HN 0.599 nan 8.190 nan 0.000 0.427 220 P HA 0.226 nan 4.420 nan 0.000 0.269 220 P C -0.813 176.583 177.300 0.160 0.000 1.217 220 P CA -0.127 63.117 63.100 0.241 0.000 0.783 220 P CB 0.436 32.087 31.700 -0.082 0.000 0.898 221 R N 1.199 121.790 120.500 0.152 0.000 2.210 221 R HA 0.491 4.838 4.340 0.011 0.000 0.338 221 R C 0.758 177.091 176.300 0.056 0.000 1.062 221 R CA -0.480 55.676 56.100 0.094 0.000 0.902 221 R CB 0.413 30.765 30.300 0.087 0.000 1.050 221 R HN 0.522 nan 8.270 nan 0.000 0.461 222 A N 0.000 122.843 122.820 0.039 0.000 2.254 222 A HA 0.000 4.326 4.320 0.011 0.000 0.244 222 A CA 0.000 52.049 52.037 0.021 0.000 0.836 222 A CB 0.000 19.009 19.000 0.015 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486