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 1z7g_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLXX DATA SEQUENCE XXXXXXXXXI KVIXXXXLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRSVGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.560 174.600 -0.067 0.000 1.055 4 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 4 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 5 P HA 0.327 nan 4.420 nan 0.000 0.249 5 P C 0.959 178.227 177.300 -0.053 0.000 1.241 5 P CA 0.919 63.986 63.100 -0.056 0.000 0.781 5 P CB -0.533 31.139 31.700 -0.046 0.000 1.088 6 G N 0.136 108.894 108.800 -0.070 0.000 2.632 6 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.224 6 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.224 6 G C -0.686 174.133 174.900 -0.135 0.000 1.341 6 G CA -0.429 44.602 45.100 -0.115 0.000 0.880 6 G HN 0.096 nan 8.290 nan 0.000 0.566 7 V N 0.785 120.554 119.914 -0.241 0.000 2.415 7 V HA 0.372 4.492 4.120 -0.001 0.000 0.267 7 V C 0.988 177.070 176.094 -0.020 0.000 1.042 7 V CA -0.179 62.015 62.300 -0.176 0.000 1.000 7 V CB 0.847 32.467 31.823 -0.339 0.000 1.015 7 V HN 0.783 nan 8.190 nan 0.000 0.478 8 V N 7.419 127.328 119.914 -0.008 0.000 2.432 8 V HA 0.394 4.513 4.120 -0.001 0.000 0.275 8 V C 0.142 176.250 176.094 0.024 0.000 1.043 8 V CA -0.251 62.061 62.300 0.021 0.000 0.925 8 V CB 1.402 33.225 31.823 -0.000 0.000 0.985 8 V HN 0.637 nan 8.190 nan 0.000 0.466 9 I N 4.831 125.428 120.570 0.045 0.000 2.390 9 I HA 0.283 4.452 4.170 -0.001 0.000 0.283 9 I C 0.728 176.866 176.117 0.035 0.000 1.016 9 I CA -0.182 61.112 61.300 -0.011 0.000 1.151 9 I CB 1.762 39.716 38.000 -0.077 0.000 1.293 9 I HN 0.765 nan 8.210 nan 0.000 0.458 10 S N 3.073 118.775 115.700 0.003 0.000 2.580 10 S HA 0.072 4.542 4.470 -0.001 0.000 0.266 10 S C 0.724 175.358 174.600 0.056 0.000 1.354 10 S CA -0.485 57.729 58.200 0.022 0.000 1.008 10 S CB 0.985 64.183 63.200 -0.002 0.000 0.898 10 S HN 0.533 nan 8.310 nan 0.000 0.555 11 D N 0.356 120.786 120.400 0.050 0.000 2.310 11 D HA -0.042 4.598 4.640 -0.001 0.000 0.212 11 D C 0.696 177.025 176.300 0.047 0.000 0.965 11 D CA 0.915 54.949 54.000 0.057 0.000 0.879 11 D CB -0.289 40.530 40.800 0.031 0.000 0.921 11 D HN 0.603 nan 8.370 nan 0.000 0.510 12 D N 0.489 120.903 120.400 0.024 0.000 2.349 12 D HA -0.049 4.591 4.640 -0.001 0.000 0.224 12 D C 0.360 176.659 176.300 -0.001 0.000 1.029 12 D CA 0.247 54.252 54.000 0.009 0.000 0.879 12 D CB 0.260 41.057 40.800 -0.005 0.000 0.906 12 D HN 0.175 nan 8.370 nan 0.000 0.528 13 E N 1.905 122.110 120.200 0.008 0.000 2.115 13 E HA 0.132 4.481 4.350 -0.001 0.000 0.282 13 E C -1.687 174.948 176.600 0.057 0.000 0.987 13 E CA -1.837 54.536 56.400 -0.045 0.000 0.797 13 E CB 1.628 31.232 29.700 -0.159 0.000 1.086 13 E HN -0.102 nan 8.360 nan 0.000 0.397 14 P HA 0.183 nan 4.420 nan 0.000 0.226 14 P C 0.112 177.504 177.300 0.154 0.000 1.161 14 P CA 0.784 63.945 63.100 0.102 0.000 0.804 14 P CB 0.399 32.118 31.700 0.032 0.000 0.829 15 G N -0.618 108.149 108.800 -0.054 0.000 2.479 15 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.686 15 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.686 15 G C -1.429 173.394 174.900 -0.127 0.000 1.295 15 G CA -1.008 44.013 45.100 -0.131 0.000 0.922 15 G HN 0.044 nan 8.290 nan 0.000 0.582 16 Y N 0.794 121.071 120.300 -0.039 0.000 2.346 16 Y HA 0.333 4.882 4.550 -0.001 0.000 0.330 16 Y C 1.363 177.311 175.900 0.080 0.000 1.178 16 Y CA 0.392 58.521 58.100 0.047 0.000 1.331 16 Y CB 0.760 39.291 38.460 0.120 0.000 1.253 16 Y HN 0.582 nan 8.280 nan 0.000 0.529 17 D N 2.639 123.204 120.400 0.274 0.000 2.455 17 D HA -0.051 4.589 4.640 -0.001 0.000 0.241 17 D C 0.902 177.332 176.300 0.217 0.000 1.138 17 D CA 0.297 54.406 54.000 0.182 0.000 0.877 17 D CB 0.970 41.851 40.800 0.135 0.000 1.187 17 D HN 0.650 nan 8.370 nan 0.000 0.451 18 L N 2.503 123.821 121.223 0.157 0.000 2.131 18 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 18 L C 1.760 178.721 176.870 0.153 0.000 1.092 18 L CA 1.126 56.062 54.840 0.160 0.000 0.759 18 L CB -0.445 41.689 42.059 0.124 0.000 0.903 18 L HN 0.490 nan 8.230 nan 0.000 0.435 19 D N -0.318 120.146 120.400 0.108 0.000 2.363 19 D HA -0.127 4.512 4.640 -0.001 0.000 0.226 19 D C 1.856 178.163 176.300 0.011 0.000 1.020 19 D CA 0.655 54.691 54.000 0.060 0.000 0.892 19 D CB -0.278 40.547 40.800 0.041 0.000 0.900 19 D HN 0.322 nan 8.370 nan 0.000 0.531 20 L N -1.495 119.740 121.223 0.021 0.000 2.446 20 L HA 0.208 4.547 4.340 -0.001 0.000 0.219 20 L C 0.064 176.577 176.870 -0.595 0.000 1.116 20 L CA 0.254 54.962 54.840 -0.221 0.000 0.844 20 L CB -0.007 41.957 42.059 -0.158 0.000 0.970 20 L HN -0.093 nan 8.230 nan 0.000 0.457 21 F N -1.501 118.399 119.950 -0.084 0.000 2.631 21 F HA 0.519 5.046 4.527 -0.000 0.000 0.328 21 F C 0.556 176.354 175.800 -0.003 0.000 1.067 21 F CA -1.343 56.596 58.000 -0.102 0.000 0.969 21 F CB 0.472 39.303 39.000 -0.282 0.000 1.332 21 F HN -0.326 nan 8.300 nan 0.000 0.490 22 C N 3.307 122.766 119.300 0.265 0.000 2.373 22 C HA 0.791 5.251 4.460 -0.001 0.000 0.354 22 C C -0.244 174.929 174.990 0.305 0.000 1.249 22 C CA -0.366 58.782 59.018 0.218 0.000 1.784 22 C CB -1.162 26.681 27.740 0.172 0.000 2.408 22 C HN 0.418 nan 8.230 nan 0.000 0.542 23 I N 4.561 125.259 120.570 0.213 0.000 2.608 23 I HA 0.474 4.644 4.170 -0.001 0.000 0.295 23 I C -2.139 174.048 176.117 0.116 0.000 1.049 23 I CA -2.572 58.865 61.300 0.229 0.000 1.063 23 I CB 1.555 39.699 38.000 0.239 0.000 1.248 23 I HN 0.483 nan 8.210 nan 0.000 0.424 24 P HA 0.154 nan 4.420 nan 0.000 0.264 24 P C 0.628 177.777 177.300 -0.252 0.000 1.193 24 P CA -0.029 62.940 63.100 -0.219 0.000 0.763 24 P CB 0.576 32.014 31.700 -0.436 0.000 0.810 25 N N 2.001 120.541 118.700 -0.266 0.000 2.094 25 N HA -0.205 4.535 4.740 -0.001 0.000 0.191 25 N C 1.411 176.864 175.510 -0.096 0.000 1.023 25 N CA 1.607 54.582 53.050 -0.126 0.000 0.857 25 N CB -0.856 37.581 38.487 -0.084 0.000 1.013 25 N HN 0.670 nan 8.380 nan 0.000 0.426 26 H N -1.799 117.203 119.070 -0.113 0.000 2.560 26 H HA -0.024 4.532 4.556 -0.001 0.000 0.283 26 H C 0.709 175.988 175.328 -0.082 0.000 1.028 26 H CA 0.833 56.790 56.048 -0.151 0.000 1.221 26 H CB -1.039 28.569 29.762 -0.257 0.000 1.363 26 H HN 0.448 nan 8.280 nan 0.000 0.594 27 Y N -0.450 120.035 120.300 0.309 0.000 2.531 27 Y HA 0.478 5.028 4.550 -0.000 0.000 0.249 27 Y C 2.290 178.336 175.900 0.243 0.000 1.168 27 Y CA -0.276 58.037 58.100 0.355 0.000 1.226 27 Y CB 0.522 39.245 38.460 0.439 0.000 1.177 27 Y HN 0.376 nan 8.280 nan 0.000 0.527 28 A N 0.827 123.813 122.820 0.277 0.000 1.940 28 A HA -0.281 4.039 4.320 -0.001 0.000 0.221 28 A C 1.661 179.344 177.584 0.164 0.000 1.190 28 A CA 2.364 54.512 52.037 0.184 0.000 0.647 28 A CB -0.280 18.790 19.000 0.115 0.000 0.821 28 A HN 0.388 nan 8.150 nan 0.000 0.457 29 E N -0.433 119.864 120.200 0.162 0.000 2.481 29 E HA 0.069 4.419 4.350 -0.001 0.000 0.198 29 E C 0.435 177.108 176.600 0.122 0.000 1.027 29 E CA 0.298 56.764 56.400 0.110 0.000 0.900 29 E CB 0.277 30.016 29.700 0.066 0.000 0.993 29 E HN 0.554 nan 8.360 nan 0.000 0.482 30 D N -0.097 120.441 120.400 0.230 0.000 2.340 30 D HA 0.084 4.723 4.640 -0.001 0.000 0.220 30 D C 0.190 176.607 176.300 0.196 0.000 1.039 30 D CA 0.370 54.537 54.000 0.279 0.000 0.866 30 D CB 0.723 41.880 40.800 0.595 0.000 0.913 30 D HN 0.170 nan 8.370 nan 0.000 0.523 31 L N 0.107 121.408 121.223 0.130 0.000 2.350 31 L HA 0.291 4.630 4.340 -0.001 0.000 0.260 31 L C 1.074 177.953 176.870 0.015 0.000 1.015 31 L CA -0.792 54.062 54.840 0.023 0.000 0.821 31 L CB 2.562 44.650 42.059 0.048 0.000 1.370 31 L HN -0.376 nan 8.230 nan 0.000 0.416 32 E N 0.709 120.895 120.200 -0.023 0.000 2.094 32 E HA 0.243 4.592 4.350 -0.001 0.000 0.193 32 E C 0.014 176.633 176.600 0.031 0.000 0.950 32 E CA 0.675 57.072 56.400 -0.004 0.000 0.842 32 E CB 0.583 30.263 29.700 -0.033 0.000 0.816 32 E HN 0.370 nan 8.360 nan 0.000 0.465 33 R N -0.372 120.150 120.500 0.036 0.000 2.734 33 R HA 0.436 4.776 4.340 -0.001 0.000 0.271 33 R C -0.832 175.513 176.300 0.074 0.000 1.021 33 R CA -0.816 55.332 56.100 0.079 0.000 0.893 33 R CB 1.339 31.705 30.300 0.110 0.000 1.244 33 R HN -0.134 nan 8.270 nan 0.000 0.464 34 V N 2.493 122.445 119.914 0.063 0.000 2.406 34 V HA 0.186 4.306 4.120 -0.001 0.000 0.272 34 V C 0.653 176.781 176.094 0.056 0.000 1.043 34 V CA 0.089 62.365 62.300 -0.040 0.000 0.915 34 V CB 0.737 32.348 31.823 -0.353 0.000 0.988 34 V HN 0.623 nan 8.190 nan 0.000 0.466 35 F N 5.225 125.096 119.950 -0.132 0.000 2.317 35 F HA 0.396 4.923 4.527 -0.001 0.000 0.290 35 F C 0.870 176.570 175.800 -0.167 0.000 1.075 35 F CA 0.699 58.618 58.000 -0.135 0.000 1.380 35 F CB 0.575 39.489 39.000 -0.143 0.000 1.093 35 F HN 0.275 nan 8.300 nan 0.000 0.524 36 I N 0.874 121.373 120.570 -0.119 0.000 2.503 36 I HA 0.271 4.441 4.170 -0.001 0.000 0.282 36 I C -2.660 173.307 176.117 -0.251 0.000 1.059 36 I CA -2.148 58.974 61.300 -0.296 0.000 1.081 36 I CB 1.664 39.321 38.000 -0.572 0.000 1.210 36 I HN -0.225 nan 8.210 nan 0.000 0.450 37 P HA -0.037 nan 4.420 nan 0.000 0.266 37 P C 0.817 178.140 177.300 0.038 0.000 1.195 37 P CA 0.135 63.089 63.100 -0.242 0.000 0.768 37 P CB 0.470 31.929 31.700 -0.401 0.000 0.838 38 H N 3.222 122.459 119.070 0.279 0.000 2.321 38 H HA -0.184 4.372 4.556 -0.001 0.000 0.295 38 H C 1.931 177.278 175.328 0.031 0.000 1.102 38 H CA 2.605 58.676 56.048 0.039 0.000 1.266 38 H CB -0.617 29.134 29.762 -0.019 0.000 1.363 38 H HN 0.564 nan 8.280 nan 0.000 0.492 39 G N 0.986 109.851 108.800 0.108 0.000 2.450 39 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 39 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 39 G C 1.856 176.759 174.900 0.006 0.000 1.130 39 G CA 0.741 45.881 45.100 0.066 0.000 0.760 39 G HN 0.420 nan 8.290 nan 0.000 0.557 40 L N 0.592 121.823 121.223 0.013 0.000 2.109 40 L HA 0.185 4.525 4.340 -0.001 0.000 0.207 40 L C 2.641 179.592 176.870 0.136 0.000 1.086 40 L CA 1.068 55.955 54.840 0.078 0.000 0.760 40 L CB -0.266 41.850 42.059 0.095 0.000 0.910 40 L HN 0.245 nan 8.230 nan 0.000 0.437 41 I N -1.330 119.215 120.570 -0.043 0.000 2.179 41 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 41 I C 2.324 178.436 176.117 -0.009 0.000 1.088 41 I CA 1.072 62.338 61.300 -0.056 0.000 1.357 41 I CB -0.342 37.323 38.000 -0.557 0.000 1.051 41 I HN 0.271 nan 8.210 nan 0.000 0.409 42 M N 0.028 119.562 119.600 -0.110 0.000 2.065 42 M HA -0.220 4.259 4.480 -0.001 0.000 0.259 42 M C 1.956 178.248 176.300 -0.014 0.000 1.069 42 M CA 1.810 57.139 55.300 0.048 0.000 1.110 42 M CB -1.369 31.276 32.600 0.075 0.000 1.328 42 M HN 0.201 nan 8.290 nan 0.000 0.405 43 D N -0.184 120.206 120.400 -0.017 0.000 2.104 43 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 43 D C 2.121 178.348 176.300 -0.121 0.000 0.994 43 D CA 1.341 55.301 54.000 -0.067 0.000 0.830 43 D CB -0.332 40.463 40.800 -0.008 0.000 0.959 43 D HN 0.162 nan 8.370 nan 0.000 0.452 44 R N 0.591 121.052 120.500 -0.064 0.000 2.075 44 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 44 R C 2.105 178.344 176.300 -0.102 0.000 1.126 44 R CA 1.662 57.681 56.100 -0.135 0.000 0.963 44 R CB -1.004 29.127 30.300 -0.281 0.000 0.858 44 R HN 0.046 nan 8.270 nan 0.000 0.435 45 T N 0.603 115.145 114.554 -0.019 0.000 2.833 45 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 45 T C 1.498 176.045 174.700 -0.255 0.000 1.054 45 T CA 1.532 63.655 62.100 0.038 0.000 1.135 45 T CB -0.216 68.801 68.868 0.249 0.000 0.869 45 T HN 0.489 nan 8.240 nan 0.000 0.466 46 E N 0.736 120.554 120.200 -0.637 0.000 2.077 46 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 46 E C 2.373 178.753 176.600 -0.366 0.000 0.989 46 E CA 0.987 56.823 56.400 -0.939 0.000 0.800 46 E CB 0.008 29.131 29.700 -0.961 0.000 0.746 46 E HN 0.136 nan 8.360 nan 0.000 0.452 47 R N 0.639 120.997 120.500 -0.235 0.000 2.092 47 R HA -0.044 4.296 4.340 -0.001 0.000 0.231 47 R C 2.243 178.493 176.300 -0.083 0.000 1.119 47 R CA 1.230 57.253 56.100 -0.128 0.000 0.970 47 R CB -0.589 29.649 30.300 -0.103 0.000 0.864 47 R HN 0.276 nan 8.270 nan 0.000 0.440 48 L N -0.108 121.073 121.223 -0.070 0.000 2.046 48 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 48 L C 2.483 179.281 176.870 -0.120 0.000 1.077 48 L CA 1.380 56.202 54.840 -0.030 0.000 0.747 48 L CB -0.749 41.344 42.059 0.057 0.000 0.896 48 L HN 0.322 nan 8.230 nan 0.000 0.432 49 A N 0.380 123.135 122.820 -0.108 0.000 1.883 49 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 49 A C 2.392 179.918 177.584 -0.096 0.000 1.186 49 A CA 1.704 53.684 52.037 -0.096 0.000 0.624 49 A CB -0.494 18.500 19.000 -0.010 0.000 0.822 49 A HN 0.344 nan 8.150 nan 0.000 0.444 50 R N -0.371 120.085 120.500 -0.074 0.000 2.073 50 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 50 R C 1.720 177.999 176.300 -0.034 0.000 1.134 50 R CA 1.488 57.560 56.100 -0.045 0.000 0.952 50 R CB -0.520 29.759 30.300 -0.036 0.000 0.850 50 R HN 0.479 nan 8.270 nan 0.000 0.433 51 D N 0.301 120.689 120.400 -0.020 0.000 2.123 51 D HA -0.123 4.517 4.640 -0.001 0.000 0.196 51 D C 2.008 178.322 176.300 0.023 0.000 0.992 51 D CA 0.985 55.031 54.000 0.077 0.000 0.833 51 D CB -0.270 40.662 40.800 0.220 0.000 0.954 51 D HN 0.003 nan 8.370 nan 0.000 0.455 52 V N 1.091 120.811 119.914 -0.324 0.000 2.261 52 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 52 V C 2.448 178.447 176.094 -0.157 0.000 1.047 52 V CA 1.266 63.248 62.300 -0.531 0.000 1.015 52 V CB -0.297 31.150 31.823 -0.626 0.000 0.642 52 V HN 0.186 nan 8.190 nan 0.000 0.446 53 M N -0.397 119.140 119.600 -0.105 0.000 2.159 53 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 53 M C 2.135 178.428 176.300 -0.012 0.000 1.063 53 M CA 1.647 56.919 55.300 -0.047 0.000 1.110 53 M CB -1.257 31.320 32.600 -0.038 0.000 1.374 53 M HN 0.325 nan 8.290 nan 0.000 0.411 54 K N 0.394 120.799 120.400 0.007 0.000 2.057 54 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 54 K C 1.637 178.265 176.600 0.047 0.000 1.049 54 K CA 1.407 57.709 56.287 0.026 0.000 0.931 54 K CB 0.108 32.630 32.500 0.037 0.000 0.714 54 K HN 0.404 nan 8.250 nan 0.000 0.440 55 E N -0.710 119.550 120.200 0.099 0.000 2.318 55 E HA -0.005 4.345 4.350 -0.001 0.000 0.193 55 E C 1.342 178.008 176.600 0.109 0.000 0.998 55 E CA 0.592 57.070 56.400 0.129 0.000 0.859 55 E CB 0.317 30.163 29.700 0.243 0.000 0.812 55 E HN 0.346 nan 8.360 nan 0.000 0.492 56 M N -0.794 118.856 119.600 0.083 0.000 2.306 56 M HA 0.196 4.675 4.480 -0.001 0.000 0.292 56 M C 1.677 177.988 176.300 0.019 0.000 1.018 56 M CA -0.060 55.280 55.300 0.066 0.000 1.007 56 M CB 1.171 33.819 32.600 0.080 0.000 1.510 56 M HN 0.028 nan 8.290 nan 0.000 0.537 57 G N 0.495 109.291 108.800 -0.007 0.000 2.625 57 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.214 57 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.214 57 G C 1.387 176.248 174.900 -0.065 0.000 1.132 57 G CA 0.819 45.903 45.100 -0.027 0.000 0.782 57 G HN 0.548 nan 8.290 nan 0.000 0.538 58 G N -0.381 108.345 108.800 -0.123 0.000 2.440 58 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.218 58 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.218 58 G C 0.766 175.396 174.900 -0.451 0.000 1.154 58 G CA 0.593 45.501 45.100 -0.319 0.000 0.767 58 G HN 0.494 nan 8.290 nan 0.000 0.552 59 H N -2.184 116.914 119.070 0.046 0.000 2.908 59 H HA 0.294 4.850 4.556 -0.000 0.000 0.350 59 H C -0.733 174.656 175.328 0.102 0.000 1.217 59 H CA -1.047 55.040 56.048 0.065 0.000 1.168 59 H CB 0.510 30.308 29.762 0.061 0.000 1.891 59 H HN 0.283 nan 8.280 nan 0.000 0.566 60 H N 0.739 119.895 119.070 0.142 0.000 3.070 60 H HA 0.113 4.669 4.556 -0.000 0.000 0.313 60 H C -0.214 175.142 175.328 0.048 0.000 0.997 60 H CA -0.066 56.018 56.048 0.060 0.000 1.438 60 H CB 0.121 29.904 29.762 0.036 0.000 1.455 60 H HN 0.244 nan 8.280 nan 0.000 0.575 61 I N 6.009 126.797 120.570 0.363 0.000 2.385 61 I HA 0.138 4.308 4.170 -0.001 0.000 0.294 61 I C -0.496 175.735 176.117 0.191 0.000 0.988 61 I CA -0.817 60.603 61.300 0.200 0.000 1.265 61 I CB 1.728 39.777 38.000 0.082 0.000 1.388 61 I HN 0.334 nan 8.210 nan 0.000 0.480 62 V N 5.771 125.715 119.914 0.049 0.000 2.357 62 V HA 0.464 4.584 4.120 -0.001 0.000 0.284 62 V C 0.334 176.390 176.094 -0.063 0.000 1.018 62 V CA -0.648 61.636 62.300 -0.027 0.000 0.841 62 V CB 1.456 33.221 31.823 -0.097 0.000 0.991 62 V HN 0.834 nan 8.190 nan 0.000 0.437 63 A N 6.097 128.854 122.820 -0.106 0.000 2.310 63 A HA 0.663 4.983 4.320 -0.001 0.000 0.300 63 A C -0.589 176.838 177.584 -0.261 0.000 1.269 63 A CA -0.256 51.683 52.037 -0.164 0.000 0.909 63 A CB -0.034 18.852 19.000 -0.189 0.000 1.144 63 A HN 0.669 nan 8.150 nan 0.000 0.540 64 L N 3.958 125.054 121.223 -0.211 0.000 2.315 64 L HA 0.275 4.615 4.340 -0.001 0.000 0.278 64 L C -0.453 176.235 176.870 -0.303 0.000 1.088 64 L CA 0.055 54.753 54.840 -0.237 0.000 0.899 64 L CB 0.316 42.299 42.059 -0.126 0.000 1.277 64 L HN 0.714 nan 8.230 nan 0.000 0.431 65 C N 3.226 122.196 119.300 -0.551 0.000 2.394 65 C HA 0.376 4.835 4.460 -0.001 0.000 0.362 65 C C 0.676 175.372 174.990 -0.489 0.000 1.268 65 C CA -1.278 57.247 59.018 -0.822 0.000 1.828 65 C CB 0.215 27.003 27.740 -1.586 0.000 2.442 65 C HN 0.417 nan 8.230 nan 0.000 0.549 66 V N 6.202 125.991 119.914 -0.209 0.000 2.370 66 V HA 0.093 4.213 4.120 -0.001 0.000 0.257 66 V C 0.429 176.679 176.094 0.260 0.000 1.064 66 V CA 0.091 62.424 62.300 0.055 0.000 0.975 66 V CB -0.126 31.768 31.823 0.120 0.000 1.067 66 V HN 0.693 nan 8.190 nan 0.000 0.485 67 L N 6.198 127.564 121.223 0.238 0.000 2.477 67 L HA 0.213 4.552 4.340 -0.001 0.000 0.272 67 L C 1.069 178.090 176.870 0.252 0.000 1.157 67 L CA 0.458 55.504 54.840 0.343 0.000 0.889 67 L CB 0.107 42.313 42.059 0.245 0.000 1.158 67 L HN 0.639 nan 8.230 nan 0.000 0.473 68 K N 2.348 122.903 120.400 0.259 0.000 2.564 68 K HA 0.287 4.607 4.320 -0.001 0.000 0.201 68 K C 0.889 177.558 176.600 0.116 0.000 1.086 68 K CA 0.370 56.752 56.287 0.158 0.000 1.062 68 K CB 1.371 33.957 32.500 0.144 0.000 0.849 68 K HN 0.943 nan 8.250 nan 0.000 0.529 69 G N 0.564 109.442 108.800 0.129 0.000 2.541 69 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.201 69 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.201 69 G C 0.386 175.334 174.900 0.080 0.000 1.026 69 G CA -0.390 44.763 45.100 0.089 0.000 0.687 69 G HN 0.411 nan 8.290 nan 0.000 0.492 70 G N -0.804 108.019 108.800 0.038 0.000 2.521 70 G HA2 0.683 4.643 3.960 -0.001 0.000 0.323 70 G HA3 0.683 4.643 3.960 -0.001 0.000 0.323 70 G C 0.099 174.970 174.900 -0.048 0.000 1.211 70 G CA 0.143 45.196 45.100 -0.078 0.000 0.979 70 G HN 1.168 nan 8.290 nan 0.000 0.490 71 Y N -2.564 117.642 120.300 -0.156 0.000 2.459 71 Y HA 0.402 4.952 4.550 -0.001 0.000 0.271 71 Y C 1.991 177.795 175.900 -0.160 0.000 1.063 71 Y CA -0.177 57.885 58.100 -0.064 0.000 1.216 71 Y CB 0.129 38.611 38.460 0.036 0.000 1.335 71 Y HN 0.293 nan 8.280 nan 0.000 0.550 72 K N 1.079 120.873 120.400 -1.010 0.000 2.034 72 K HA -0.200 4.120 4.320 -0.001 0.000 0.214 72 K C 1.723 178.132 176.600 -0.318 0.000 1.051 72 K CA 2.145 57.968 56.287 -0.774 0.000 0.931 72 K CB -0.798 30.957 32.500 -1.242 0.000 0.715 72 K HN 0.388 nan 8.250 nan 0.000 0.446 73 F N 1.253 120.903 119.950 -0.500 0.000 2.134 73 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 73 F C 2.031 177.883 175.800 0.087 0.000 1.097 73 F CA 1.200 59.163 58.000 -0.062 0.000 1.264 73 F CB -0.662 38.305 39.000 -0.055 0.000 1.001 73 F HN -0.044 nan 8.300 nan 0.000 0.479 74 F N 0.170 120.138 119.950 0.030 0.000 2.095 74 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 74 F C 2.655 178.456 175.800 0.001 0.000 1.104 74 F CA 0.703 58.688 58.000 -0.026 0.000 1.232 74 F CB -1.182 37.950 39.000 0.219 0.000 0.987 74 F HN 0.068 nan 8.300 nan 0.000 0.475 75 A N 0.216 123.208 122.820 0.287 0.000 1.877 75 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 75 A C 1.846 179.495 177.584 0.109 0.000 1.186 75 A CA 2.100 54.268 52.037 0.219 0.000 0.620 75 A CB -0.769 18.404 19.000 0.289 0.000 0.822 75 A HN 0.268 nan 8.150 nan 0.000 0.443 76 D N -0.494 119.971 120.400 0.108 0.000 2.097 76 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 76 D C 1.900 178.284 176.300 0.141 0.000 0.984 76 D CA 1.303 55.381 54.000 0.130 0.000 0.826 76 D CB -0.470 40.517 40.800 0.312 0.000 0.973 76 D HN 0.326 nan 8.370 nan 0.000 0.460 77 L N 0.813 122.029 121.223 -0.011 0.000 1.989 77 L HA -0.124 4.216 4.340 -0.001 0.000 0.211 77 L C 2.211 179.085 176.870 0.007 0.000 1.071 77 L CA 1.492 56.291 54.840 -0.068 0.000 0.749 77 L CB -0.661 41.131 42.059 -0.444 0.000 0.890 77 L HN 0.011 nan 8.230 nan 0.000 0.431 78 L N -0.714 120.498 121.223 -0.017 0.000 2.083 78 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 78 L C 2.228 179.103 176.870 0.008 0.000 1.083 78 L CA 1.155 55.994 54.840 -0.002 0.000 0.752 78 L CB -0.831 41.237 42.059 0.015 0.000 0.899 78 L HN 0.306 nan 8.230 nan 0.000 0.433 79 D N -0.602 119.793 120.400 -0.009 0.000 2.117 79 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 79 D C 2.093 178.340 176.300 -0.088 0.000 0.987 79 D CA 1.463 55.416 54.000 -0.078 0.000 0.829 79 D CB -0.192 40.508 40.800 -0.167 0.000 0.961 79 D HN 0.320 nan 8.370 nan 0.000 0.460 80 Y N 0.641 120.943 120.300 0.003 0.000 2.242 80 Y HA -0.048 4.502 4.550 -0.001 0.000 0.291 80 Y C 2.463 178.351 175.900 -0.020 0.000 1.137 80 Y CA 0.371 58.469 58.100 -0.003 0.000 1.181 80 Y CB -0.082 38.376 38.460 -0.003 0.000 0.989 80 Y HN -0.065 nan 8.280 nan 0.000 0.527 81 I N 0.192 120.834 120.570 0.120 0.000 2.163 81 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 81 I C 2.168 178.298 176.117 0.021 0.000 1.085 81 I CA 1.594 62.917 61.300 0.037 0.000 1.347 81 I CB -0.359 37.635 38.000 -0.010 0.000 1.044 81 I HN 0.213 nan 8.210 nan 0.000 0.408 82 K N 0.819 121.227 120.400 0.012 0.000 2.057 82 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 82 K C 2.227 178.830 176.600 0.005 0.000 1.049 82 K CA 1.516 57.802 56.287 -0.002 0.000 0.931 82 K CB -0.307 32.188 32.500 -0.009 0.000 0.714 82 K HN 0.311 nan 8.250 nan 0.000 0.440 83 A N 1.213 124.043 122.820 0.017 0.000 1.978 83 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 83 A C 2.052 179.657 177.584 0.035 0.000 1.170 83 A CA 1.185 53.237 52.037 0.025 0.000 0.636 83 A CB -0.356 18.668 19.000 0.040 0.000 0.810 83 A HN 0.139 nan 8.150 nan 0.000 0.448 84 L N 0.280 121.528 121.223 0.042 0.000 2.044 84 L HA -0.055 4.284 4.340 -0.001 0.000 0.205 84 L C 1.583 178.458 176.870 0.009 0.000 1.075 84 L CA 1.690 56.547 54.840 0.029 0.000 0.747 84 L CB -0.679 41.397 42.059 0.028 0.000 0.903 84 L HN 0.344 nan 8.230 nan 0.000 0.435 85 N N -0.583 118.117 118.700 -0.000 0.000 2.573 85 N HA -0.145 4.594 4.740 -0.001 0.000 0.187 85 N C 1.785 177.288 175.510 -0.011 0.000 1.107 85 N CA 0.412 53.455 53.050 -0.012 0.000 0.918 85 N CB -0.334 38.139 38.487 -0.024 0.000 0.966 85 N HN 0.336 nan 8.380 nan 0.000 0.448 86 R N 0.911 121.409 120.500 -0.004 0.000 2.115 86 R HA 0.088 4.428 4.340 -0.001 0.000 0.230 86 R C 0.579 176.878 176.300 -0.002 0.000 1.111 86 R CA 0.904 57.002 56.100 -0.003 0.000 0.976 86 R CB 0.143 30.444 30.300 0.002 0.000 0.870 86 R HN 0.153 nan 8.270 nan 0.000 0.445 87 N N 0.513 119.213 118.700 0.001 0.000 2.322 87 N HA -0.028 4.711 4.740 -0.001 0.000 0.194 87 N C -0.315 175.193 175.510 -0.003 0.000 1.126 87 N CA 0.354 53.405 53.050 0.001 0.000 0.845 87 N CB 0.718 39.209 38.487 0.006 0.000 0.976 87 N HN 0.163 nan 8.380 nan 0.000 0.475 88 S N 0.256 115.952 115.700 -0.007 0.000 2.549 88 S HA 0.138 4.608 4.470 -0.001 0.000 0.279 88 S C 0.756 175.350 174.600 -0.009 0.000 1.321 88 S CA -0.492 57.702 58.200 -0.010 0.000 1.054 88 S CB 1.534 64.724 63.200 -0.016 0.000 0.899 88 S HN 0.013 nan 8.310 nan 0.000 0.497 89 D N 1.113 121.508 120.400 -0.008 0.000 2.264 89 D HA -0.030 4.609 4.640 -0.001 0.000 0.208 89 D C 0.818 177.112 176.300 -0.009 0.000 0.966 89 D CA 1.059 55.055 54.000 -0.007 0.000 0.864 89 D CB 0.078 40.874 40.800 -0.005 0.000 0.933 89 D HN 0.593 nan 8.370 nan 0.000 0.499 90 R N 0.255 120.748 120.500 -0.012 0.000 2.637 90 R HA 0.295 4.635 4.340 -0.001 0.000 0.291 90 R C -0.759 175.529 176.300 -0.020 0.000 0.963 90 R CA -0.470 55.622 56.100 -0.014 0.000 0.901 90 R CB 1.498 31.790 30.300 -0.013 0.000 1.160 90 R HN -0.253 nan 8.270 nan 0.000 0.457 91 S N 4.097 119.784 115.700 -0.022 0.000 2.498 91 S HA 0.177 4.647 4.470 -0.001 0.000 0.281 91 S C 0.209 174.781 174.600 -0.046 0.000 1.265 91 S CA -0.058 58.124 58.200 -0.031 0.000 1.071 91 S CB 0.053 63.237 63.200 -0.027 0.000 0.894 91 S HN 0.383 nan 8.310 nan 0.000 0.491 92 I N 6.351 126.886 120.570 -0.059 0.000 2.307 92 I HA 0.273 4.442 4.170 -0.001 0.000 0.289 92 I C -1.690 174.341 176.117 -0.144 0.000 1.021 92 I CA -1.943 59.303 61.300 -0.090 0.000 1.224 92 I CB 0.916 38.872 38.000 -0.073 0.000 1.376 92 I HN 0.396 nan 8.210 nan 0.000 0.470 93 P HA 0.390 nan 4.420 nan 0.000 0.278 93 P C -1.023 175.924 177.300 -0.589 0.000 1.238 93 P CA -0.552 62.334 63.100 -0.357 0.000 0.794 93 P CB 1.997 33.471 31.700 -0.377 0.000 0.955 94 M N 0.968 120.351 119.600 -0.360 0.000 2.413 94 M HA 0.340 4.820 4.480 -0.001 0.000 0.287 94 M C -1.543 174.810 176.300 0.088 0.000 1.186 94 M CA -0.166 55.045 55.300 -0.148 0.000 0.927 94 M CB 2.471 35.024 32.600 -0.078 0.000 1.715 94 M HN 0.214 nan 8.290 nan 0.000 0.478 95 T N 3.014 117.709 114.554 0.235 0.000 2.823 95 T HA 0.643 4.993 4.350 -0.001 0.000 0.279 95 T C -1.118 173.570 174.700 -0.020 0.000 0.998 95 T CA -0.534 61.633 62.100 0.112 0.000 0.994 95 T CB 1.641 70.558 68.868 0.083 0.000 0.960 95 T HN 0.447 nan 8.240 nan 0.000 0.448 96 V N 4.162 124.036 119.914 -0.066 0.000 2.350 96 V HA 0.441 4.561 4.120 -0.001 0.000 0.285 96 V C -0.710 175.229 176.094 -0.259 0.000 1.014 96 V CA -0.795 61.389 62.300 -0.193 0.000 0.831 96 V CB 1.507 33.248 31.823 -0.136 0.000 1.000 96 V HN 0.843 nan 8.190 nan 0.000 0.433 97 D N 3.574 123.733 120.400 -0.403 0.000 2.457 97 D HA 0.601 5.240 4.640 -0.001 0.000 0.240 97 D C -1.033 174.906 176.300 -0.603 0.000 1.041 97 D CA -0.159 53.645 54.000 -0.326 0.000 0.861 97 D CB 2.541 43.231 40.800 -0.183 0.000 1.394 97 D HN 0.267 nan 8.370 nan 0.000 0.473 98 F N 1.311 121.199 119.950 -0.104 0.000 2.467 98 F HA 0.480 5.007 4.527 -0.001 0.000 0.336 98 F C 0.517 176.270 175.800 -0.079 0.000 1.123 98 F CA -0.945 56.980 58.000 -0.124 0.000 0.964 98 F CB 1.237 40.187 39.000 -0.083 0.000 1.136 98 F HN 0.149 nan 8.300 nan 0.000 0.447 99 I N -0.124 120.477 120.570 0.052 0.000 3.002 99 I HA 0.795 4.965 4.170 -0.001 0.000 0.310 99 I C -1.040 175.116 176.117 0.064 0.000 1.087 99 I CA -1.221 60.105 61.300 0.042 0.000 1.017 99 I CB 2.646 40.646 38.000 -0.001 0.000 1.226 99 I HN 0.486 nan 8.210 nan 0.000 0.443 100 R N 2.583 123.118 120.500 0.057 0.000 2.803 100 R HA 0.801 5.141 4.340 -0.001 0.000 0.276 100 R C -1.185 175.144 176.300 0.049 0.000 0.978 100 R CA -0.814 55.323 56.100 0.063 0.000 0.939 100 R CB 2.502 32.838 30.300 0.060 0.000 1.179 100 R HN 0.561 nan 8.270 nan 0.000 0.472 114 K N 1.422 121.832 120.400 0.017 0.000 2.378 114 K HA 0.847 5.166 4.320 -0.001 0.000 0.252 114 K C -1.220 175.397 176.600 0.027 0.000 0.931 114 K CA -0.554 55.746 56.287 0.021 0.000 0.794 114 K CB 1.885 34.397 32.500 0.020 0.000 1.181 114 K HN 1.185 nan 8.250 nan 0.000 0.425 115 V N 5.343 125.278 119.914 0.035 0.000 2.567 115 V HA 0.454 4.574 4.120 -0.001 0.000 0.289 115 V C 0.294 176.412 176.094 0.039 0.000 1.049 115 V CA -0.687 61.637 62.300 0.040 0.000 0.969 115 V CB 0.966 32.821 31.823 0.053 0.000 0.995 115 V HN 0.644 nan 8.190 nan 0.000 0.471 122 S N 1.902 117.430 115.700 -0.286 0.000 2.962 122 S HA 0.375 4.845 4.470 -0.001 0.000 0.320 122 S C 1.254 175.503 174.600 -0.585 0.000 1.186 122 S CA 0.687 58.557 58.200 -0.549 0.000 1.180 122 S CB -0.268 62.340 63.200 -0.988 0.000 1.491 122 S HN 1.329 nan 8.310 nan 0.000 0.556 123 T N -0.116 114.254 114.554 -0.306 0.000 3.221 123 T HA 0.233 4.583 4.350 -0.001 0.000 0.246 123 T C 0.663 175.257 174.700 -0.177 0.000 0.952 123 T CA -0.711 61.278 62.100 -0.186 0.000 0.994 123 T CB -0.727 68.076 68.868 -0.109 0.000 1.127 123 T HN 0.385 nan 8.240 nan 0.000 0.549 124 L N -0.818 120.268 121.223 -0.228 0.000 2.713 124 L HA 0.360 4.700 4.340 -0.001 0.000 0.245 124 L C 0.344 177.158 176.870 -0.095 0.000 1.169 124 L CA -0.287 54.450 54.840 -0.172 0.000 0.962 124 L CB -1.839 40.117 42.059 -0.172 0.000 1.161 124 L HN 0.012 nan 8.230 nan 0.000 0.427 125 T N 1.207 115.722 114.554 -0.064 0.000 2.916 125 T HA 0.422 4.772 4.350 -0.001 0.000 0.303 125 T C 1.323 175.984 174.700 -0.065 0.000 1.025 125 T CA 0.557 62.640 62.100 -0.028 0.000 1.142 125 T CB 0.852 69.718 68.868 -0.005 0.000 0.947 125 T HN 0.701 nan 8.240 nan 0.000 0.544 126 G N 2.415 111.174 108.800 -0.069 0.000 2.160 126 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.251 126 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.251 126 G C -0.038 174.778 174.900 -0.139 0.000 1.008 126 G CA 0.277 45.307 45.100 -0.116 0.000 0.724 126 G HN 0.683 nan 8.290 nan 0.000 0.514 127 K N -0.829 119.513 120.400 -0.097 0.000 2.444 127 K HA 0.454 4.774 4.320 -0.001 0.000 0.252 127 K C -0.821 175.785 176.600 0.011 0.000 0.993 127 K CA -1.180 55.074 56.287 -0.054 0.000 0.847 127 K CB 0.972 33.393 32.500 -0.132 0.000 1.340 127 K HN 0.018 nan 8.250 nan 0.000 0.446 128 N N 1.252 120.003 118.700 0.084 0.000 2.420 128 N HA 0.184 4.923 4.740 -0.001 0.000 0.249 128 N C -0.961 174.589 175.510 0.066 0.000 1.033 128 N CA -0.266 52.848 53.050 0.106 0.000 0.944 128 N CB 1.210 39.789 38.487 0.155 0.000 1.113 128 N HN 0.188 nan 8.380 nan 0.000 0.502 129 V N 3.119 123.064 119.914 0.053 0.000 2.383 129 V HA 0.263 4.382 4.120 -0.001 0.000 0.275 129 V C 0.069 176.197 176.094 0.057 0.000 1.036 129 V CA -0.797 61.522 62.300 0.031 0.000 0.889 129 V CB 1.232 33.067 31.823 0.019 0.000 0.985 129 V HN 0.397 nan 8.190 nan 0.000 0.459 130 L N 7.391 128.635 121.223 0.034 0.000 2.294 130 L HA 0.577 4.917 4.340 -0.001 0.000 0.283 130 L C -0.316 176.574 176.870 0.033 0.000 1.015 130 L CA 0.161 55.037 54.840 0.059 0.000 0.831 130 L CB 0.848 42.918 42.059 0.019 0.000 1.217 130 L HN 0.513 nan 8.230 nan 0.000 0.420 131 I N 5.617 126.234 120.570 0.078 0.000 2.416 131 I HA 0.305 4.475 4.170 -0.001 0.000 0.288 131 I C -0.482 175.707 176.117 0.120 0.000 1.051 131 I CA -0.471 60.864 61.300 0.059 0.000 1.375 131 I CB 1.248 39.290 38.000 0.069 0.000 1.407 131 I HN 0.281 nan 8.210 nan 0.000 0.516 132 V N 6.487 126.454 119.914 0.088 0.000 2.495 132 V HA 0.462 4.582 4.120 -0.001 0.000 0.298 132 V C -0.198 176.144 176.094 0.414 0.000 1.031 132 V CA -0.648 61.802 62.300 0.251 0.000 0.871 132 V CB 1.649 33.578 31.823 0.176 0.000 0.988 132 V HN 0.705 nan 8.190 nan 0.000 0.432 133 E N 2.082 122.606 120.200 0.540 0.000 2.367 133 E HA 0.358 4.708 4.350 -0.001 0.000 0.273 133 E C -0.558 176.284 176.600 0.402 0.000 0.903 133 E CA -0.741 55.957 56.400 0.497 0.000 0.764 133 E CB 2.587 32.456 29.700 0.282 0.000 1.252 133 E HN 0.609 nan 8.360 nan 0.000 0.446 134 D N 0.471 121.014 120.400 0.238 0.000 2.120 134 D HA 0.026 4.666 4.640 -0.001 0.000 0.202 134 D C 0.390 176.653 176.300 -0.061 0.000 0.972 134 D CA 1.134 55.120 54.000 -0.023 0.000 0.837 134 D CB 0.528 41.301 40.800 -0.045 0.000 0.989 134 D HN 0.173 nan 8.370 nan 0.000 0.469 135 I N 0.442 121.027 120.570 0.025 0.000 2.512 135 I HA 0.240 4.409 4.170 -0.001 0.000 0.287 135 I C -1.215 174.939 176.117 0.062 0.000 1.069 135 I CA -0.995 60.315 61.300 0.018 0.000 1.056 135 I CB 1.787 39.781 38.000 -0.009 0.000 1.229 135 I HN -0.288 nan 8.210 nan 0.000 0.429 136 I N 7.740 128.358 120.570 0.079 0.000 2.683 136 I HA 0.132 4.301 4.170 -0.001 0.000 0.286 136 I C -0.071 176.094 176.117 0.081 0.000 1.175 136 I CA 0.614 61.982 61.300 0.113 0.000 1.429 136 I CB 0.088 38.184 38.000 0.161 0.000 1.371 136 I HN 0.752 nan 8.210 nan 0.000 0.569 137 D N 4.127 124.569 120.400 0.072 0.000 2.506 137 D HA 0.335 4.975 4.640 -0.001 0.000 0.272 137 D C 0.090 176.419 176.300 0.049 0.000 1.214 137 D CA -0.390 53.638 54.000 0.045 0.000 1.067 137 D CB -0.211 40.608 40.800 0.033 0.000 1.117 137 D HN 0.642 nan 8.370 nan 0.000 0.578 138 T N -3.934 110.639 114.554 0.032 0.000 2.854 138 T HA 0.175 4.525 4.350 -0.001 0.000 0.336 138 T C 1.465 176.188 174.700 0.039 0.000 1.095 138 T CA -0.056 62.065 62.100 0.035 0.000 1.118 138 T CB 0.367 69.247 68.868 0.020 0.000 1.025 138 T HN 0.534 nan 8.240 nan 0.000 0.549 139 G N 0.895 109.731 108.800 0.058 0.000 2.402 139 G HA2 0.007 3.967 3.960 -0.001 0.000 0.216 139 G HA3 0.007 3.967 3.960 -0.001 0.000 0.216 139 G C 1.842 176.748 174.900 0.010 0.000 1.162 139 G CA 1.007 46.150 45.100 0.071 0.000 0.777 139 G HN 1.103 nan 8.290 nan 0.000 0.539 140 K N 0.255 120.660 120.400 0.009 0.000 2.097 140 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 140 K C 2.484 179.070 176.600 -0.024 0.000 1.049 140 K CA 2.116 58.400 56.287 -0.004 0.000 0.933 140 K CB -1.434 31.068 32.500 0.003 0.000 0.717 140 K HN 0.327 nan 8.250 nan 0.000 0.442 141 T N 0.847 115.386 114.554 -0.024 0.000 2.777 141 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 141 T C 2.096 176.752 174.700 -0.072 0.000 1.040 141 T CA 1.352 63.434 62.100 -0.032 0.000 1.141 141 T CB -0.151 68.708 68.868 -0.014 0.000 0.868 141 T HN 0.285 nan 8.240 nan 0.000 0.444 142 M N 1.229 120.753 119.600 -0.127 0.000 2.175 142 M HA -0.031 4.449 4.480 -0.001 0.000 0.264 142 M C 2.359 178.494 176.300 -0.275 0.000 1.063 142 M CA 1.276 56.408 55.300 -0.279 0.000 1.119 142 M CB -1.150 31.113 32.600 -0.561 0.000 1.377 142 M HN 0.340 nan 8.290 nan 0.000 0.415 143 Q N -0.329 119.365 119.800 -0.176 0.000 2.084 143 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 143 Q C 1.674 177.630 176.000 -0.072 0.000 0.978 143 Q CA 2.135 57.876 55.803 -0.103 0.000 0.844 143 Q CB 0.082 28.798 28.738 -0.037 0.000 0.898 143 Q HN 0.440 nan 8.270 nan 0.000 0.426 144 T N 1.676 116.195 114.554 -0.058 0.000 2.746 144 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 144 T C 1.716 176.393 174.700 -0.038 0.000 1.039 144 T CA 1.253 63.330 62.100 -0.039 0.000 1.142 144 T CB -0.285 68.567 68.868 -0.027 0.000 0.866 144 T HN 0.236 nan 8.240 nan 0.000 0.444 145 L N 0.866 122.059 121.223 -0.051 0.000 2.056 145 L HA 0.088 4.428 4.340 -0.001 0.000 0.207 145 L C 2.123 178.974 176.870 -0.031 0.000 1.078 145 L CA 1.503 56.322 54.840 -0.035 0.000 0.749 145 L CB -0.699 41.333 42.059 -0.045 0.000 0.901 145 L HN 0.244 nan 8.230 nan 0.000 0.433 146 L N -1.320 119.866 121.223 -0.062 0.000 2.046 146 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 146 L C 2.701 179.561 176.870 -0.016 0.000 1.077 146 L CA 1.463 56.280 54.840 -0.038 0.000 0.747 146 L CB -0.782 41.242 42.059 -0.059 0.000 0.896 146 L HN 0.370 nan 8.230 nan 0.000 0.432 147 S N 0.148 115.832 115.700 -0.027 0.000 2.356 147 S HA -0.139 4.330 4.470 -0.001 0.000 0.223 147 S C 2.015 176.592 174.600 -0.038 0.000 1.032 147 S CA 1.128 59.311 58.200 -0.028 0.000 1.005 147 S CB -0.188 62.994 63.200 -0.030 0.000 0.867 147 S HN 0.282 nan 8.310 nan 0.000 0.449 148 L N 1.002 122.207 121.223 -0.030 0.000 2.012 148 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 148 L C 2.511 179.374 176.870 -0.012 0.000 1.073 148 L CA 1.204 56.022 54.840 -0.037 0.000 0.748 148 L CB -0.743 41.320 42.059 0.007 0.000 0.891 148 L HN 0.231 nan 8.230 nan 0.000 0.431 149 V N -0.173 119.780 119.914 0.066 0.000 2.343 149 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 149 V C 2.479 178.652 176.094 0.130 0.000 1.051 149 V CA 1.665 64.065 62.300 0.166 0.000 1.036 149 V CB -0.691 31.194 31.823 0.103 0.000 0.654 149 V HN 0.419 nan 8.190 nan 0.000 0.451 150 R N -0.144 120.378 120.500 0.036 0.000 2.285 150 R HA -0.102 4.238 4.340 -0.001 0.000 0.213 150 R C 2.130 178.408 176.300 -0.036 0.000 1.068 150 R CA 0.596 56.705 56.100 0.015 0.000 1.004 150 R CB -0.203 30.099 30.300 0.002 0.000 0.873 150 R HN 0.513 nan 8.270 nan 0.000 0.467 151 Q N -0.534 119.183 119.800 -0.137 0.000 2.436 151 Q HA -0.098 4.242 4.340 -0.001 0.000 0.209 151 Q C 0.705 176.522 176.000 -0.305 0.000 0.965 151 Q CA 1.176 56.825 55.803 -0.257 0.000 0.910 151 Q CB 0.134 28.638 28.738 -0.390 0.000 0.980 151 Q HN 0.553 nan 8.270 nan 0.000 0.491 152 Y N 0.389 120.677 120.300 -0.020 0.000 2.457 152 Y HA 0.137 4.687 4.550 -0.000 0.000 0.263 152 Y C 0.013 175.896 175.900 -0.028 0.000 1.164 152 Y CA -0.415 57.670 58.100 -0.025 0.000 1.274 152 Y CB -0.028 38.414 38.460 -0.030 0.000 1.097 152 Y HN 0.181 nan 8.280 nan 0.000 0.523 153 N N 0.556 119.304 118.700 0.079 0.000 2.727 153 N HA -0.145 4.595 4.740 -0.001 0.000 0.251 153 N C -2.920 172.612 175.510 0.035 0.000 1.040 153 N CA -0.355 52.719 53.050 0.040 0.000 0.712 153 N CB -0.677 37.823 38.487 0.021 0.000 0.912 153 N HN 0.231 nan 8.380 nan 0.000 0.545 154 P HA 0.070 nan 4.420 nan 0.000 0.276 154 P C 0.762 178.064 177.300 0.003 0.000 1.244 154 P CA 0.058 63.170 63.100 0.020 0.000 0.801 154 P CB 0.760 32.483 31.700 0.039 0.000 1.006 155 K N 1.930 122.317 120.400 -0.022 0.000 2.057 155 K HA -0.033 4.286 4.320 -0.001 0.000 0.207 155 K C 1.470 178.095 176.600 0.042 0.000 1.049 155 K CA 2.174 58.442 56.287 -0.031 0.000 0.931 155 K CB -0.762 31.669 32.500 -0.114 0.000 0.714 155 K HN 0.830 nan 8.250 nan 0.000 0.440 156 M N -3.899 115.740 119.600 0.065 0.000 2.732 156 M HA 0.618 5.098 4.480 -0.001 0.000 0.272 156 M C -1.851 174.498 176.300 0.081 0.000 1.203 156 M CA -0.990 54.359 55.300 0.082 0.000 0.841 156 M CB 2.396 35.063 32.600 0.111 0.000 1.685 156 M HN -0.206 nan 8.290 nan 0.000 0.492 157 V N 1.991 121.956 119.914 0.086 0.000 2.524 157 V HA 0.655 4.775 4.120 -0.001 0.000 0.297 157 V C -0.809 175.357 176.094 0.121 0.000 1.035 157 V CA -0.604 61.751 62.300 0.092 0.000 0.867 157 V CB 1.765 33.632 31.823 0.074 0.000 1.004 157 V HN 0.778 nan 8.190 nan 0.000 0.426 158 K N 3.039 123.535 120.400 0.159 0.000 2.328 158 K HA 0.818 5.137 4.320 -0.001 0.000 0.246 158 K C -1.222 175.531 176.600 0.254 0.000 0.955 158 K CA -0.780 55.639 56.287 0.220 0.000 0.817 158 K CB 3.046 35.759 32.500 0.355 0.000 1.208 158 K HN 0.373 nan 8.250 nan 0.000 0.432 159 V N 0.864 120.956 119.914 0.296 0.000 2.540 159 V HA 0.653 4.773 4.120 -0.001 0.000 0.302 159 V C -0.671 175.672 176.094 0.416 0.000 1.035 159 V CA -1.004 61.490 62.300 0.322 0.000 0.873 159 V CB 1.692 33.734 31.823 0.366 0.000 0.992 159 V HN 0.870 nan 8.190 nan 0.000 0.428 160 A N 3.092 126.160 122.820 0.413 0.000 2.343 160 A HA 0.873 5.192 4.320 -0.001 0.000 0.316 160 A C -0.429 177.411 177.584 0.426 0.000 1.104 160 A CA -0.521 51.796 52.037 0.467 0.000 0.768 160 A CB 1.828 21.070 19.000 0.402 0.000 1.213 160 A HN 0.749 nan 8.150 nan 0.000 0.456 161 S N 1.659 117.565 115.700 0.342 0.000 2.571 161 S HA 0.419 4.889 4.470 -0.001 0.000 0.284 161 S C 0.606 175.205 174.600 -0.001 0.000 1.128 161 S CA -0.568 57.757 58.200 0.209 0.000 0.970 161 S CB 1.116 64.415 63.200 0.165 0.000 1.039 161 S HN 1.134 nan 8.310 nan 0.000 0.485 162 L N 5.939 126.877 121.223 -0.475 0.000 2.012 162 L HA 0.303 4.643 4.340 -0.001 0.000 0.210 162 L C -0.127 176.666 176.870 -0.127 0.000 1.073 162 L CA 2.006 56.449 54.840 -0.662 0.000 0.748 162 L CB -0.296 41.037 42.059 -1.210 0.000 0.891 162 L HN 0.687 nan 8.230 nan 0.000 0.431 163 L N -0.827 120.338 121.223 -0.097 0.000 2.354 163 L HA 0.555 4.895 4.340 -0.001 0.000 0.269 163 L C -1.060 175.829 176.870 0.031 0.000 1.005 163 L CA -0.862 53.985 54.840 0.011 0.000 0.819 163 L CB 2.083 44.129 42.059 -0.022 0.000 1.311 163 L HN -0.426 nan 8.230 nan 0.000 0.423 164 V N 2.067 122.013 119.914 0.053 0.000 2.525 164 V HA 0.345 4.465 4.120 -0.001 0.000 0.299 164 V C -0.422 175.694 176.094 0.038 0.000 1.034 164 V CA -0.786 61.542 62.300 0.046 0.000 0.863 164 V CB 2.099 33.948 31.823 0.043 0.000 0.999 164 V HN 0.635 nan 8.190 nan 0.000 0.423 165 K N 3.878 124.290 120.400 0.020 0.000 2.156 165 K HA 0.533 4.853 4.320 -0.001 0.000 0.271 165 K C -0.102 176.503 176.600 0.008 0.000 0.995 165 K CA -0.735 55.556 56.287 0.005 0.000 0.890 165 K CB 1.574 34.060 32.500 -0.024 0.000 1.073 165 K HN 0.521 nan 8.250 nan 0.000 0.454 166 R N 1.979 122.485 120.500 0.009 0.000 3.266 166 R HA 0.030 4.370 4.340 -0.001 0.000 0.224 166 R C 0.248 176.548 176.300 -0.000 0.000 1.525 166 R CA -0.188 55.917 56.100 0.008 0.000 1.364 166 R CB 0.079 30.386 30.300 0.012 0.000 1.276 166 R HN 0.448 nan 8.270 nan 0.000 0.660 167 T N 2.157 116.710 114.554 -0.002 0.000 2.930 167 T HA 0.109 4.459 4.350 -0.001 0.000 0.306 167 T C -0.714 173.985 174.700 -0.002 0.000 1.045 167 T CA -1.576 60.520 62.100 -0.006 0.000 1.134 167 T CB 0.809 69.673 68.868 -0.006 0.000 0.961 167 T HN 0.336 nan 8.240 nan 0.000 0.545 168 P HA 0.044 nan 4.420 nan 0.000 0.230 168 P C 0.950 178.251 177.300 0.001 0.000 1.158 168 P CA 0.572 63.672 63.100 -0.001 0.000 0.769 168 P CB -0.055 31.644 31.700 -0.002 0.000 0.807 169 R N 1.444 121.945 120.500 0.002 0.000 3.066 169 R HA 0.282 4.622 4.340 -0.001 0.000 0.220 169 R C 1.231 177.536 176.300 0.007 0.000 1.122 169 R CA 0.347 56.450 56.100 0.004 0.000 1.083 169 R CB -1.728 28.575 30.300 0.005 0.000 0.947 169 R HN 0.384 nan 8.270 nan 0.000 0.495 170 S N -0.758 114.948 115.700 0.010 0.000 2.563 170 S HA 0.208 4.678 4.470 -0.001 0.000 0.269 170 S C 0.480 175.090 174.600 0.017 0.000 1.364 170 S CA -0.246 57.962 58.200 0.014 0.000 1.010 170 S CB 0.496 63.706 63.200 0.017 0.000 0.877 170 S HN 0.816 nan 8.310 nan 0.000 0.549 171 V N 2.744 122.669 119.914 0.018 0.000 2.450 171 V HA 0.361 4.481 4.120 -0.001 0.000 0.281 171 V C 1.486 177.602 176.094 0.036 0.000 1.019 171 V CA 0.265 62.576 62.300 0.019 0.000 1.062 171 V CB -0.805 31.026 31.823 0.013 0.000 0.979 171 V HN 1.061 nan 8.190 nan 0.000 0.477 172 G N 3.351 112.174 108.800 0.039 0.000 2.653 172 G HA2 0.213 4.172 3.960 -0.001 0.000 0.265 172 G HA3 0.213 4.172 3.960 -0.001 0.000 0.265 172 G C -0.607 174.355 174.900 0.104 0.000 1.237 172 G CA -0.340 44.803 45.100 0.072 0.000 0.946 172 G HN 0.664 nan 8.290 nan 0.000 0.522 173 Y N 0.039 120.344 120.300 0.010 0.000 2.379 173 Y HA 0.326 4.876 4.550 -0.000 0.000 0.337 173 Y C 0.451 176.356 175.900 0.008 0.000 1.238 173 Y CA -0.115 57.991 58.100 0.011 0.000 1.405 173 Y CB 0.905 39.376 38.460 0.019 0.000 1.310 173 Y HN 0.103 nan 8.280 nan 0.000 0.569 174 K N 7.374 127.265 120.400 -0.848 0.000 2.354 174 K HA 0.326 4.646 4.320 -0.001 0.000 0.257 174 K C -2.608 173.461 176.600 -0.885 0.000 1.062 174 K CA -1.883 54.020 56.287 -0.640 0.000 0.971 174 K CB 0.822 33.078 32.500 -0.407 0.000 1.305 174 K HN 0.525 nan 8.250 nan 0.000 0.449 175 P HA 0.066 nan 4.420 nan 0.000 0.270 175 P C 0.430 177.622 177.300 -0.180 0.000 1.223 175 P CA -0.156 62.860 63.100 -0.140 0.000 0.785 175 P CB 0.872 32.624 31.700 0.087 0.000 0.923 176 D N 0.254 120.564 120.400 -0.151 0.000 2.194 176 D HA -0.002 4.637 4.640 -0.001 0.000 0.204 176 D C 0.091 175.960 176.300 -0.719 0.000 0.964 176 D CA 1.507 55.229 54.000 -0.464 0.000 0.846 176 D CB 0.057 40.518 40.800 -0.565 0.000 0.962 176 D HN 0.332 nan 8.370 nan 0.000 0.490 177 F N 0.476 120.457 119.950 0.053 0.000 2.536 177 F HA 0.356 4.882 4.527 -0.001 0.000 0.322 177 F C -0.327 175.512 175.800 0.064 0.000 1.144 177 F CA -0.969 57.064 58.000 0.054 0.000 0.924 177 F CB 2.124 41.176 39.000 0.087 0.000 1.181 177 F HN -0.430 nan 8.300 nan 0.000 0.438 178 V N 2.602 122.607 119.914 0.152 0.000 2.487 178 V HA 0.484 4.604 4.120 -0.001 0.000 0.298 178 V C 0.640 176.744 176.094 0.017 0.000 1.028 178 V CA -0.470 61.880 62.300 0.084 0.000 0.860 178 V CB 1.438 33.274 31.823 0.021 0.000 0.991 178 V HN 0.966 nan 8.190 nan 0.000 0.427 179 G N 3.812 112.622 108.800 0.016 0.000 2.496 179 G HA2 0.041 4.000 3.960 -0.001 0.000 0.214 179 G HA3 0.041 4.000 3.960 -0.001 0.000 0.214 179 G C -0.007 174.643 174.900 -0.417 0.000 1.234 179 G CA 0.927 45.947 45.100 -0.134 0.000 0.807 179 G HN 0.445 nan 8.290 nan 0.000 0.543 180 F N -0.607 119.319 119.950 -0.040 0.000 2.578 180 F HA 0.483 5.009 4.527 -0.001 0.000 0.311 180 F C -0.315 175.478 175.800 -0.012 0.000 1.094 180 F CA -1.217 56.766 58.000 -0.028 0.000 0.923 180 F CB 2.430 41.410 39.000 -0.034 0.000 1.230 180 F HN 0.023 nan 8.300 nan 0.000 0.450 181 E N 4.789 125.087 120.200 0.164 0.000 2.081 181 E HA 0.545 4.894 4.350 -0.001 0.000 0.276 181 E C -1.063 175.617 176.600 0.134 0.000 0.950 181 E CA -0.402 56.062 56.400 0.105 0.000 0.776 181 E CB 0.915 30.644 29.700 0.050 0.000 1.094 181 E HN 0.685 nan 8.360 nan 0.000 0.402 182 I N 1.396 122.046 120.570 0.133 0.000 2.910 182 I HA 0.699 4.868 4.170 -0.001 0.000 0.310 182 I C -2.512 173.663 176.117 0.097 0.000 1.043 182 I CA -2.943 58.463 61.300 0.177 0.000 1.053 182 I CB 1.956 40.084 38.000 0.214 0.000 1.242 182 I HN 0.287 nan 8.210 nan 0.000 0.452 183 P HA 0.018 nan 4.420 nan 0.000 0.275 183 P C -0.790 176.481 177.300 -0.049 0.000 1.266 183 P CA -0.037 63.080 63.100 0.028 0.000 0.793 183 P CB 0.493 32.225 31.700 0.053 0.000 1.074 184 D N 0.579 120.950 120.400 -0.049 0.000 2.600 184 D HA 0.095 4.734 4.640 -0.001 0.000 0.226 184 D C -0.251 175.990 176.300 -0.099 0.000 1.119 184 D CA 0.356 54.315 54.000 -0.068 0.000 1.051 184 D CB -0.760 40.015 40.800 -0.042 0.000 1.106 184 D HN 0.124 nan 8.370 nan 0.000 0.491 185 K N 1.116 121.416 120.400 -0.167 0.000 2.208 185 K HA 0.257 4.577 4.320 -0.001 0.000 0.247 185 K C -0.418 176.099 176.600 -0.139 0.000 0.953 185 K CA -1.093 55.080 56.287 -0.190 0.000 0.837 185 K CB 1.598 33.867 32.500 -0.386 0.000 1.131 185 K HN 0.058 nan 8.250 nan 0.000 0.431 186 F N 3.857 123.669 119.950 -0.229 0.000 2.464 186 F HA 0.108 4.635 4.527 -0.000 0.000 0.353 186 F C -0.208 175.428 175.800 -0.274 0.000 1.191 186 F CA -0.713 57.157 58.000 -0.216 0.000 1.147 186 F CB -0.095 38.782 39.000 -0.206 0.000 1.294 186 F HN 0.120 nan 8.300 nan 0.000 0.583 187 V N 5.289 125.192 119.914 -0.019 0.000 2.732 187 V HA 0.902 5.022 4.120 -0.001 0.000 0.310 187 V C -0.430 175.630 176.094 -0.057 0.000 1.053 187 V CA -0.654 61.589 62.300 -0.095 0.000 0.957 187 V CB 1.121 32.834 31.823 -0.183 0.000 1.018 187 V HN 0.584 nan 8.190 nan 0.000 0.452 188 V N -0.649 119.173 119.914 -0.154 0.000 3.160 188 V HA 1.120 5.240 4.120 -0.001 0.000 0.310 188 V C 0.216 176.220 176.094 -0.151 0.000 1.181 188 V CA -0.244 61.946 62.300 -0.184 0.000 1.047 188 V CB 0.956 32.457 31.823 -0.537 0.000 1.068 188 V HN 2.634 nan 8.190 nan 0.000 0.441 189 G N -0.300 108.477 108.800 -0.038 0.000 2.619 189 G HA2 0.267 4.226 3.960 -0.001 0.000 0.686 189 G HA3 0.267 4.226 3.960 -0.001 0.000 0.686 189 G C -0.485 174.499 174.900 0.140 0.000 1.256 189 G CA 0.480 45.614 45.100 0.057 0.000 0.826 189 G HN 2.574 nan 8.290 nan 0.000 0.619 190 Y N -1.428 118.869 120.300 -0.005 0.000 2.720 190 Y HA -0.298 4.252 4.550 -0.001 0.000 0.481 190 Y C 2.083 177.933 175.900 -0.083 0.000 1.080 190 Y CA 4.833 62.922 58.100 -0.019 0.000 2.975 190 Y CB -1.504 36.950 38.460 -0.010 0.000 1.020 190 Y HN 2.500 nan 8.280 nan 0.000 0.585 191 A N -0.214 122.521 122.820 -0.140 0.000 2.543 191 A HA 0.617 4.937 4.320 -0.001 0.000 0.279 191 A C -0.794 176.736 177.584 -0.090 0.000 0.917 191 A CA 0.173 52.048 52.037 -0.269 0.000 1.036 191 A CB 0.003 18.773 19.000 -0.384 0.000 1.227 191 A HN 0.266 nan 8.150 nan 0.000 0.503 192 L N 1.973 123.190 121.223 -0.010 0.000 2.470 192 L HA 0.319 4.658 4.340 -0.001 0.000 0.253 192 L C -0.711 176.218 176.870 0.098 0.000 1.163 192 L CA -0.703 54.153 54.840 0.027 0.000 0.932 192 L CB 1.045 43.108 42.059 0.007 0.000 1.213 192 L HN 0.522 nan 8.230 nan 0.000 0.485 193 D N 0.017 120.491 120.400 0.123 0.000 2.344 193 D HA 0.177 4.816 4.640 -0.001 0.000 0.244 193 D C -0.697 175.810 176.300 0.346 0.000 1.134 193 D CA -0.202 53.930 54.000 0.221 0.000 0.930 193 D CB 1.076 41.953 40.800 0.129 0.000 1.175 193 D HN 0.259 nan 8.370 nan 0.000 0.437 194 Y N 1.443 121.940 120.300 0.329 0.000 2.363 194 Y HA 0.264 4.814 4.550 -0.001 0.000 0.325 194 Y C -0.096 176.004 175.900 0.333 0.000 0.984 194 Y CA -1.397 56.930 58.100 0.377 0.000 1.248 194 Y CB 0.354 39.150 38.460 0.560 0.000 1.116 194 Y HN 0.723 nan 8.280 nan 0.000 0.470 195 N N 3.905 122.559 118.700 -0.077 0.000 2.721 195 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 195 N C -0.240 175.250 175.510 -0.033 0.000 1.072 195 N CA 1.709 54.698 53.050 -0.101 0.000 0.710 195 N CB -0.588 37.760 38.487 -0.233 0.000 0.993 195 N HN 0.839 nan 8.380 nan 0.000 0.547 196 E N -4.639 115.541 120.200 -0.034 0.000 3.927 196 E HA -0.268 4.082 4.350 -0.001 0.000 0.330 196 E C -0.577 175.840 176.600 -0.303 0.000 0.751 196 E CA 1.275 57.585 56.400 -0.150 0.000 1.254 196 E CB -2.084 27.480 29.700 -0.226 0.000 1.643 196 E HN 0.727 nan 8.360 nan 0.000 0.430 197 Y N -0.433 119.781 120.300 -0.143 0.000 2.488 197 Y HA 0.501 5.051 4.550 -0.001 0.000 0.325 197 Y C 1.553 177.340 175.900 -0.189 0.000 1.204 197 Y CA -0.168 57.703 58.100 -0.382 0.000 1.229 197 Y CB 0.550 38.422 38.460 -0.980 0.000 1.274 197 Y HN -0.003 nan 8.280 nan 0.000 0.493 198 F N -1.807 118.160 119.950 0.027 0.000 2.794 198 F HA -0.338 4.189 4.527 -0.001 0.000 0.335 198 F C 1.484 177.302 175.800 0.030 0.000 0.653 198 F CA 0.388 58.313 58.000 -0.125 0.000 1.266 198 F CB -0.923 37.961 39.000 -0.192 0.000 1.666 198 F HN 0.531 nan 8.300 nan 0.000 0.314 199 R N 1.066 121.671 120.500 0.175 0.000 2.148 199 R HA -0.123 4.217 4.340 -0.001 0.000 0.223 199 R C 1.759 178.134 176.300 0.124 0.000 1.088 199 R CA 1.566 57.728 56.100 0.104 0.000 0.985 199 R CB -0.314 30.016 30.300 0.050 0.000 0.880 199 R HN 0.565 nan 8.270 nan 0.000 0.451 200 D N 0.434 120.958 120.400 0.207 0.000 2.349 200 D HA -0.084 4.555 4.640 -0.001 0.000 0.224 200 D C 0.439 176.883 176.300 0.240 0.000 1.029 200 D CA 0.073 54.197 54.000 0.206 0.000 0.879 200 D CB -0.012 40.927 40.800 0.231 0.000 0.906 200 D HN 0.054 nan 8.370 nan 0.000 0.528 201 L N 1.819 123.224 121.223 0.303 0.000 2.278 201 L HA 0.219 4.559 4.340 -0.001 0.000 0.287 201 L C 0.736 177.672 176.870 0.110 0.000 1.072 201 L CA -0.267 54.725 54.840 0.253 0.000 0.819 201 L CB 0.736 42.970 42.059 0.291 0.000 1.176 201 L HN -0.253 nan 8.230 nan 0.000 0.435 202 N N 2.380 121.056 118.700 -0.039 0.000 2.409 202 N HA -0.035 4.705 4.740 -0.001 0.000 0.179 202 N C -0.195 175.333 175.510 0.030 0.000 1.032 202 N CA 0.581 53.589 53.050 -0.069 0.000 0.898 202 N CB -0.171 38.078 38.487 -0.397 0.000 0.971 202 N HN 0.715 nan 8.380 nan 0.000 0.441 203 H N -0.767 118.389 119.070 0.143 0.000 2.488 203 H HA 0.342 4.898 4.556 -0.001 0.000 0.347 203 H C -0.151 175.180 175.328 0.004 0.000 1.174 203 H CA -0.759 55.313 56.048 0.040 0.000 1.307 203 H CB 1.488 31.224 29.762 -0.042 0.000 1.517 203 H HN -0.287 nan 8.280 nan 0.000 0.554 204 V N 1.225 121.172 119.914 0.056 0.000 2.406 204 V HA 0.411 4.531 4.120 -0.001 0.000 0.272 204 V C 0.496 176.593 176.094 0.005 0.000 1.043 204 V CA 0.014 62.310 62.300 -0.007 0.000 0.915 204 V CB -0.027 31.741 31.823 -0.092 0.000 0.988 204 V HN 0.969 nan 8.190 nan 0.000 0.466 205 C N 4.862 124.136 119.300 -0.044 0.000 2.889 205 C HA 0.861 5.321 4.460 -0.001 0.000 0.307 205 C C -0.157 174.744 174.990 -0.148 0.000 1.251 205 C CA -0.664 58.321 59.018 -0.055 0.000 1.593 205 C CB 1.660 29.367 27.740 -0.055 0.000 2.104 205 C HN 0.509 nan 8.230 nan 0.000 0.476 206 V N 3.597 123.431 119.914 -0.134 0.000 2.461 206 V HA 0.328 4.448 4.120 -0.001 0.000 0.275 206 V C 0.499 176.467 176.094 -0.211 0.000 1.047 206 V CA 0.064 62.249 62.300 -0.191 0.000 0.955 206 V CB 1.074 32.792 31.823 -0.175 0.000 0.988 206 V HN 0.802 nan 8.190 nan 0.000 0.471 207 I N 4.635 125.029 120.570 -0.292 0.000 2.720 207 I HA 0.281 4.450 4.170 -0.001 0.000 0.287 207 I C 0.884 176.829 176.117 -0.287 0.000 1.090 207 I CA 0.269 61.338 61.300 -0.384 0.000 1.384 207 I CB 1.439 39.043 38.000 -0.660 0.000 1.420 207 I HN 0.863 nan 8.210 nan 0.000 0.575 208 S N 4.950 120.531 115.700 -0.198 0.000 2.687 208 S HA 0.311 4.780 4.470 -0.001 0.000 0.283 208 S C 0.722 175.216 174.600 -0.177 0.000 1.170 208 S CA -0.695 57.420 58.200 -0.141 0.000 1.008 208 S CB 1.673 64.839 63.200 -0.057 0.000 1.026 208 S HN 0.648 nan 8.310 nan 0.000 0.541 209 E N 1.210 121.328 120.200 -0.137 0.000 2.153 209 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 209 E C 1.905 178.438 176.600 -0.113 0.000 0.988 209 E CA 1.528 57.849 56.400 -0.132 0.000 0.811 209 E CB -0.918 28.729 29.700 -0.088 0.000 0.746 209 E HN 0.798 nan 8.360 nan 0.000 0.466 210 T N 0.193 114.694 114.554 -0.088 0.000 2.674 210 T HA -0.120 4.230 4.350 -0.001 0.000 0.265 210 T C 1.876 176.500 174.700 -0.127 0.000 1.039 210 T CA 1.552 63.600 62.100 -0.087 0.000 1.150 210 T CB -0.536 68.300 68.868 -0.053 0.000 0.864 210 T HN 0.376 nan 8.240 nan 0.000 0.427 211 G N 1.084 109.839 108.800 -0.076 0.000 2.408 211 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 211 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 211 G C 1.521 176.411 174.900 -0.016 0.000 1.150 211 G CA 0.882 45.972 45.100 -0.017 0.000 0.776 211 G HN 0.433 nan 8.290 nan 0.000 0.542 212 K N 0.369 120.684 120.400 -0.142 0.000 2.063 212 K HA -0.018 4.302 4.320 -0.001 0.000 0.208 212 K C 2.790 179.425 176.600 0.057 0.000 1.048 212 K CA 1.293 57.467 56.287 -0.189 0.000 0.928 212 K CB -0.232 32.052 32.500 -0.360 0.000 0.713 212 K HN 0.246 nan 8.250 nan 0.000 0.442 213 A N 1.215 124.009 122.820 -0.044 0.000 1.872 213 A HA -0.144 4.176 4.320 -0.001 0.000 0.214 213 A C 2.006 179.533 177.584 -0.096 0.000 1.187 213 A CA 1.461 53.474 52.037 -0.040 0.000 0.614 213 A CB -0.442 18.519 19.000 -0.065 0.000 0.826 213 A HN 0.297 nan 8.150 nan 0.000 0.442 214 K N -1.456 118.795 120.400 -0.249 0.000 2.063 214 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 214 K C 0.829 177.124 176.600 -0.509 0.000 1.048 214 K CA 1.803 57.807 56.287 -0.471 0.000 0.928 214 K CB -0.253 31.756 32.500 -0.819 0.000 0.713 214 K HN 0.556 nan 8.250 nan 0.000 0.442 215 Y N 0.301 120.534 120.300 -0.112 0.000 2.524 215 Y HA 0.209 4.759 4.550 -0.001 0.000 0.266 215 Y C 0.525 176.338 175.900 -0.145 0.000 1.180 215 Y CA -0.024 57.906 58.100 -0.284 0.000 1.244 215 Y CB -0.461 37.737 38.460 -0.436 0.000 1.125 215 Y HN -0.059 nan 8.280 nan 0.000 0.524 216 K N 1.371 121.829 120.400 0.095 0.000 2.436 216 K HA 0.595 4.915 4.320 -0.001 0.000 0.275 216 K C 0.815 177.413 176.600 -0.002 0.000 0.999 216 K CA 0.224 56.546 56.287 0.059 0.000 0.980 216 K CB -0.353 32.218 32.500 0.118 0.000 0.919 216 K HN 0.415 nan 8.250 nan 0.000 0.484 217 A N 0.000 122.800 122.820 -0.034 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 217 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 217 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486