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 1spv_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRIHVVQGDI TKLAVDVIVN AANPSLXGGG GVDGAIHRAA GPALLDACLK DATA SEQUENCE VRQQQGDCPT GHAVITLAGD LPAKAVVHTV GPVWRGGEQN EDQLLQDAYL DATA SEQUENCE NSLRLVAANS YTSVAFPAIS TGVYGYPRAA AAEIAVKTVS EFITRHALPE DATA SEQUENCE QVYFVCYDEE NAHLYERLLT QQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.651 174.700 -0.081 0.000 1.109 3 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 3 T CB 0.000 68.868 68.868 0.000 0.000 0.612 4 R N 0.276 120.695 120.500 -0.136 0.000 2.335 4 R HA 0.511 4.850 4.340 -0.001 0.000 0.210 4 R C 0.007 176.185 176.300 -0.203 0.000 0.892 4 R CA 0.248 56.300 56.100 -0.080 0.000 1.048 4 R CB 0.883 31.166 30.300 -0.027 0.000 1.067 4 R HN 0.380 nan 8.270 nan 0.000 0.524 5 I N 1.021 121.363 120.570 -0.380 0.000 2.406 5 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 5 I C -0.900 174.864 176.117 -0.589 0.000 0.999 5 I CA -0.857 60.235 61.300 -0.345 0.000 1.124 5 I CB 1.647 39.578 38.000 -0.115 0.000 1.289 5 I HN 0.026 nan 8.210 nan 0.000 0.441 6 H N 3.760 122.721 119.070 -0.181 0.000 2.768 6 H HA 0.571 5.127 4.556 -0.000 0.000 0.371 6 H C -0.989 174.410 175.328 0.117 0.000 1.151 6 H CA -0.727 55.295 56.048 -0.042 0.000 1.165 6 H CB 2.274 31.979 29.762 -0.095 0.000 1.722 6 H HN 0.173 nan 8.280 nan 0.000 0.543 7 V N 2.816 122.896 119.914 0.276 0.000 2.398 7 V HA 0.422 4.542 4.120 -0.001 0.000 0.286 7 V C -0.595 175.623 176.094 0.206 0.000 1.026 7 V CA -0.639 61.810 62.300 0.248 0.000 0.868 7 V CB 1.655 33.598 31.823 0.200 0.000 0.982 7 V HN 0.533 nan 8.190 nan 0.000 0.443 8 V N 5.245 125.264 119.914 0.175 0.000 2.638 8 V HA 0.618 4.737 4.120 -0.001 0.000 0.306 8 V C -0.684 175.458 176.094 0.080 0.000 1.052 8 V CA -0.556 61.821 62.300 0.128 0.000 0.885 8 V CB 2.144 34.045 31.823 0.131 0.000 0.999 8 V HN 1.015 nan 8.190 nan 0.000 0.424 9 Q N 5.217 125.053 119.800 0.060 0.000 2.331 9 Q HA 0.803 5.143 4.340 -0.001 0.000 0.257 9 Q C -0.167 175.857 176.000 0.040 0.000 0.957 9 Q CA 0.783 56.610 55.803 0.040 0.000 0.923 9 Q CB 1.122 29.873 28.738 0.022 0.000 1.212 9 Q HN 1.394 nan 8.270 nan 0.000 0.443 10 G N 2.557 111.396 108.800 0.065 0.000 2.367 10 G HA2 0.104 4.064 3.960 -0.001 0.000 0.272 10 G HA3 0.104 4.064 3.960 -0.001 0.000 0.272 10 G C -1.745 173.229 174.900 0.124 0.000 1.271 10 G CA -0.564 44.585 45.100 0.082 0.000 0.893 10 G HN 0.543 nan 8.290 nan 0.000 0.485 11 D N 0.433 120.878 120.400 0.076 0.000 2.380 11 D HA 0.333 4.972 4.640 -0.001 0.000 0.230 11 D C 1.518 177.813 176.300 -0.008 0.000 1.154 11 D CA -0.562 53.462 54.000 0.040 0.000 0.859 11 D CB 1.107 41.917 40.800 0.018 0.000 1.045 11 D HN 0.400 nan 8.370 nan 0.000 0.495 12 I N 3.055 123.616 120.570 -0.015 0.000 2.423 12 I HA -0.271 3.899 4.170 -0.001 0.000 0.254 12 I C 1.796 177.864 176.117 -0.081 0.000 1.151 12 I CA 1.470 62.742 61.300 -0.047 0.000 1.421 12 I CB 0.160 38.135 38.000 -0.041 0.000 1.079 12 I HN 0.488 nan 8.210 nan 0.000 0.431 13 T N -2.811 111.697 114.554 -0.076 0.000 3.113 13 T HA -0.067 4.283 4.350 -0.001 0.000 0.263 13 T C 1.455 176.104 174.700 -0.084 0.000 1.143 13 T CA 0.664 62.712 62.100 -0.087 0.000 1.090 13 T CB -0.232 68.590 68.868 -0.076 0.000 0.922 13 T HN 0.407 nan 8.240 nan 0.000 0.521 14 K N -0.150 120.204 120.400 -0.076 0.000 2.374 14 K HA 0.334 4.653 4.320 -0.001 0.000 0.202 14 K C -0.158 176.383 176.600 -0.099 0.000 1.040 14 K CA -0.428 55.814 56.287 -0.075 0.000 1.085 14 K CB 0.444 32.912 32.500 -0.053 0.000 0.873 14 K HN 0.238 nan 8.250 nan 0.000 0.539 15 L N 1.985 123.134 121.223 -0.124 0.000 2.315 15 L HA 0.229 4.568 4.340 -0.001 0.000 0.283 15 L C -0.379 176.373 176.870 -0.196 0.000 1.089 15 L CA -0.163 54.569 54.840 -0.180 0.000 0.833 15 L CB 0.585 42.514 42.059 -0.218 0.000 1.170 15 L HN 0.030 nan 8.230 nan 0.000 0.442 16 A N 6.549 129.254 122.820 -0.192 0.000 2.457 16 A HA 0.568 4.888 4.320 -0.001 0.000 0.298 16 A C -0.288 177.174 177.584 -0.204 0.000 1.288 16 A CA 0.126 52.062 52.037 -0.169 0.000 0.956 16 A CB -0.596 18.327 19.000 -0.129 0.000 1.135 16 A HN 0.919 nan 8.150 nan 0.000 0.535 17 V N -0.330 119.466 119.914 -0.196 0.000 3.181 17 V HA 0.525 4.644 4.120 -0.001 0.000 0.308 17 V C 0.405 176.394 176.094 -0.174 0.000 1.214 17 V CA -0.677 61.516 62.300 -0.179 0.000 1.053 17 V CB 1.372 33.076 31.823 -0.199 0.000 1.069 17 V HN 0.506 nan 8.190 nan 0.000 0.441 18 D N 0.290 120.596 120.400 -0.157 0.000 2.097 18 D HA 0.021 4.661 4.640 -0.001 0.000 0.195 18 D C 0.522 176.530 176.300 -0.487 0.000 0.989 18 D CA 2.288 56.130 54.000 -0.265 0.000 0.827 18 D CB 0.348 41.059 40.800 -0.148 0.000 0.966 18 D HN 0.546 nan 8.370 nan 0.000 0.456 19 V N 0.433 120.102 119.914 -0.408 0.000 2.709 19 V HA 0.420 4.540 4.120 -0.001 0.000 0.308 19 V C -1.256 174.630 176.094 -0.346 0.000 1.062 19 V CA -0.812 61.226 62.300 -0.437 0.000 0.901 19 V CB 1.886 33.431 31.823 -0.464 0.000 1.003 19 V HN -0.091 nan 8.190 nan 0.000 0.425 20 I N 6.489 126.858 120.570 -0.336 0.000 2.354 20 I HA 0.462 4.631 4.170 -0.001 0.000 0.292 20 I C -0.365 175.537 176.117 -0.358 0.000 0.989 20 I CA -0.872 60.242 61.300 -0.310 0.000 1.188 20 I CB 2.024 39.873 38.000 -0.252 0.000 1.342 20 I HN 0.354 nan 8.210 nan 0.000 0.457 21 V N 5.543 125.221 119.914 -0.393 0.000 2.465 21 V HA 0.227 4.346 4.120 -0.001 0.000 0.279 21 V C 0.007 175.956 176.094 -0.242 0.000 1.045 21 V CA -0.515 61.556 62.300 -0.382 0.000 0.938 21 V CB 1.504 32.991 31.823 -0.559 0.000 0.986 21 V HN 0.680 nan 8.190 nan 0.000 0.467 22 N N 3.636 122.191 118.700 -0.241 0.000 2.424 22 N HA 0.513 5.252 4.740 -0.001 0.000 0.271 22 N C -0.306 175.169 175.510 -0.058 0.000 0.985 22 N CA -0.372 52.584 53.050 -0.156 0.000 0.921 22 N CB 1.694 40.046 38.487 -0.226 0.000 1.149 22 N HN 0.804 nan 8.380 nan 0.000 0.492 23 A N 2.794 125.595 122.820 -0.032 0.000 2.527 23 A HA 0.670 4.989 4.320 -0.001 0.000 0.313 23 A C 0.200 177.778 177.584 -0.010 0.000 1.410 23 A CA -0.325 51.701 52.037 -0.019 0.000 1.060 23 A CB -0.737 18.241 19.000 -0.037 0.000 1.137 23 A HN 0.803 nan 8.150 nan 0.000 0.542 24 A N 3.038 125.888 122.820 0.049 0.000 2.468 24 A HA 0.800 5.119 4.320 -0.001 0.000 0.277 24 A C 0.193 177.827 177.584 0.084 0.000 1.203 24 A CA -0.733 51.350 52.037 0.077 0.000 0.932 24 A CB 0.568 19.673 19.000 0.174 0.000 1.438 24 A HN 0.876 nan 8.150 nan 0.000 0.468 25 N N -0.384 118.371 118.700 0.092 0.000 2.459 25 N HA 0.328 5.068 4.740 -0.001 0.000 0.288 25 N C -2.419 173.159 175.510 0.113 0.000 1.186 25 N CA -1.569 51.563 53.050 0.138 0.000 0.917 25 N CB 1.242 39.800 38.487 0.118 0.000 1.219 25 N HN 0.241 nan 8.380 nan 0.000 0.525 26 P HA -0.214 nan 4.420 nan 0.000 0.218 26 P C 1.311 178.643 177.300 0.052 0.000 1.146 26 P CA 1.556 64.706 63.100 0.083 0.000 0.820 26 P CB 0.113 31.855 31.700 0.070 0.000 0.778 27 S N -0.878 114.846 115.700 0.040 0.000 2.428 27 S HA -0.040 4.429 4.470 -0.001 0.000 0.230 27 S C 1.087 175.687 174.600 -0.000 0.000 1.014 27 S CA 0.149 58.358 58.200 0.014 0.000 0.957 27 S CB -1.083 62.119 63.200 0.004 0.000 0.784 27 S HN 0.073 nan 8.310 nan 0.000 0.499 31 G N -1.131 107.572 108.800 -0.161 0.000 2.894 31 G HA2 0.831 4.790 3.960 -0.001 0.000 0.164 31 G HA3 0.831 4.790 3.960 -0.001 0.000 0.164 31 G C 0.214 175.074 174.900 -0.067 0.000 1.180 31 G CA 0.660 45.706 45.100 -0.089 0.000 0.997 31 G HN 1.553 nan 8.290 nan 0.000 0.572 32 G N -1.626 107.143 108.800 -0.052 0.000 2.568 32 G HA2 0.668 4.628 3.960 -0.001 0.000 0.293 32 G HA3 0.668 4.628 3.960 -0.001 0.000 0.293 32 G C 0.849 175.713 174.900 -0.061 0.000 1.347 32 G CA 0.618 45.689 45.100 -0.049 0.000 1.039 32 G HN 2.100 nan 8.290 nan 0.000 0.523 33 G N -1.800 106.958 108.800 -0.070 0.000 2.552 33 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.265 33 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.265 33 G C 1.146 175.981 174.900 -0.109 0.000 1.234 33 G CA 0.711 45.754 45.100 -0.095 0.000 0.944 33 G HN 1.398 nan 8.290 nan 0.000 0.568 34 V N 0.770 120.617 119.914 -0.112 0.000 2.490 34 V HA -0.129 3.990 4.120 -0.001 0.000 0.250 34 V C 2.541 178.605 176.094 -0.050 0.000 1.061 34 V CA 2.968 65.207 62.300 -0.101 0.000 1.064 34 V CB -0.757 31.018 31.823 -0.080 0.000 0.670 34 V HN 0.831 nan 8.190 nan 0.000 0.461 35 D N 0.958 121.344 120.400 -0.024 0.000 2.104 35 D HA -0.130 4.509 4.640 -0.001 0.000 0.194 35 D C 2.210 178.573 176.300 0.104 0.000 0.994 35 D CA 1.752 55.784 54.000 0.053 0.000 0.830 35 D CB -0.486 40.336 40.800 0.036 0.000 0.959 35 D HN 0.351 nan 8.370 nan 0.000 0.452 36 G N -0.003 108.808 108.800 0.018 0.000 2.418 36 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.217 36 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.217 36 G C 1.738 176.654 174.900 0.026 0.000 1.158 36 G CA 1.209 46.316 45.100 0.013 0.000 0.771 36 G HN 0.444 nan 8.290 nan 0.000 0.545 37 A N 0.654 123.461 122.820 -0.021 0.000 1.933 37 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 37 A C 2.390 179.959 177.584 -0.025 0.000 1.175 37 A CA 1.214 53.226 52.037 -0.042 0.000 0.628 37 A CB -0.314 18.630 19.000 -0.094 0.000 0.814 37 A HN 0.389 nan 8.150 nan 0.000 0.444 38 I N -1.542 119.018 120.570 -0.016 0.000 2.252 38 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 38 I C 2.414 178.496 176.117 -0.059 0.000 1.102 38 I CA 1.540 62.806 61.300 -0.057 0.000 1.385 38 I CB -0.489 37.458 38.000 -0.090 0.000 1.064 38 I HN 0.378 nan 8.210 nan 0.000 0.414 39 H N 0.422 119.476 119.070 -0.027 0.000 2.353 39 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 39 H C 2.419 177.735 175.328 -0.020 0.000 1.090 39 H CA 1.471 57.513 56.048 -0.010 0.000 1.327 39 H CB -0.011 29.750 29.762 -0.001 0.000 1.383 39 H HN 0.129 nan 8.280 nan 0.000 0.508 40 R N -0.172 120.379 120.500 0.085 0.000 2.073 40 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 40 R C 2.499 178.799 176.300 -0.001 0.000 1.134 40 R CA 1.064 57.183 56.100 0.033 0.000 0.952 40 R CB -0.250 30.058 30.300 0.012 0.000 0.850 40 R HN 0.309 nan 8.270 nan 0.000 0.433 41 A N 1.027 123.834 122.820 -0.021 0.000 1.898 41 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 41 A C 2.314 179.869 177.584 -0.049 0.000 1.181 41 A CA 1.653 53.667 52.037 -0.039 0.000 0.620 41 A CB -0.577 18.390 19.000 -0.055 0.000 0.819 41 A HN 0.408 nan 8.150 nan 0.000 0.442 42 A N -1.477 121.304 122.820 -0.066 0.000 2.015 42 A HA 0.410 4.730 4.320 -0.001 0.000 0.219 42 A C 1.677 179.233 177.584 -0.048 0.000 1.163 42 A CA 1.722 53.713 52.037 -0.078 0.000 0.646 42 A CB -1.069 17.854 19.000 -0.128 0.000 0.806 42 A HN 2.196 nan 8.150 nan 0.000 0.448 43 G N -1.679 107.106 108.800 -0.024 0.000 2.631 43 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.504 43 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.504 43 G C -1.457 173.451 174.900 0.013 0.000 1.306 43 G CA -0.150 44.947 45.100 -0.005 0.000 0.897 43 G HN 0.208 nan 8.290 nan 0.000 0.520 44 P HA 0.043 nan 4.420 nan 0.000 0.226 44 P C 1.808 179.123 177.300 0.025 0.000 1.153 44 P CA 2.017 65.135 63.100 0.031 0.000 0.777 44 P CB -0.129 31.583 31.700 0.020 0.000 0.794 45 A N 0.359 123.183 122.820 0.007 0.000 1.972 45 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 45 A C 2.351 179.935 177.584 0.001 0.000 1.169 45 A CA 0.890 52.928 52.037 0.001 0.000 0.635 45 A CB -1.473 17.521 19.000 -0.009 0.000 0.810 45 A HN 0.155 nan 8.150 nan 0.000 0.446 46 L N -1.118 120.097 121.223 -0.013 0.000 1.976 46 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 46 L C 2.559 179.443 176.870 0.024 0.000 1.071 46 L CA 1.848 56.666 54.840 -0.037 0.000 0.746 46 L CB -0.374 41.575 42.059 -0.183 0.000 0.890 46 L HN 0.499 nan 8.230 nan 0.000 0.432 47 L N 0.258 121.546 121.223 0.109 0.000 2.042 47 L HA -0.298 4.042 4.340 -0.001 0.000 0.210 47 L C 1.966 178.867 176.870 0.052 0.000 1.076 47 L CA 2.240 57.165 54.840 0.141 0.000 0.749 47 L CB -0.679 41.464 42.059 0.139 0.000 0.893 47 L HN 0.285 nan 8.230 nan 0.000 0.432 48 D N -0.958 119.462 120.400 0.034 0.000 2.149 48 D HA -0.177 4.463 4.640 -0.001 0.000 0.198 48 D C 2.107 178.411 176.300 0.006 0.000 0.990 48 D CA 1.320 55.329 54.000 0.015 0.000 0.839 48 D CB 0.015 40.823 40.800 0.012 0.000 0.948 48 D HN 0.495 nan 8.370 nan 0.000 0.460 49 A N -0.639 122.184 122.820 0.004 0.000 1.929 49 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 49 A C 2.428 179.996 177.584 -0.027 0.000 1.176 49 A CA 1.125 53.160 52.037 -0.003 0.000 0.628 49 A CB -0.783 18.221 19.000 0.007 0.000 0.816 49 A HN 0.471 nan 8.150 nan 0.000 0.444 50 C N -0.657 118.614 119.300 -0.048 0.000 2.435 50 C HA 0.012 4.471 4.460 -0.001 0.000 0.279 50 C C 2.579 177.541 174.990 -0.048 0.000 1.321 50 C CA 0.771 59.731 59.018 -0.098 0.000 1.752 50 C CB -1.481 26.193 27.740 -0.111 0.000 1.959 50 C HN 0.613 nan 8.230 nan 0.000 0.500 51 L N 0.814 122.025 121.223 -0.020 0.000 2.056 51 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 51 L C 2.718 179.582 176.870 -0.009 0.000 1.078 51 L CA 1.528 56.362 54.840 -0.011 0.000 0.749 51 L CB -0.645 41.412 42.059 -0.003 0.000 0.901 51 L HN 0.371 nan 8.230 nan 0.000 0.433 52 K N 0.111 120.506 120.400 -0.008 0.000 2.057 52 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 52 K C 2.027 178.626 176.600 -0.002 0.000 1.049 52 K CA 1.349 57.635 56.287 -0.003 0.000 0.931 52 K CB 0.034 32.534 32.500 0.000 0.000 0.714 52 K HN 0.066 nan 8.250 nan 0.000 0.440 53 V N 1.632 121.540 119.914 -0.010 0.000 2.295 53 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 53 V C 2.504 178.599 176.094 0.002 0.000 1.049 53 V CA 1.778 64.075 62.300 -0.004 0.000 1.024 53 V CB -0.521 31.288 31.823 -0.022 0.000 0.648 53 V HN 0.368 nan 8.190 nan 0.000 0.447 54 R N -0.411 120.084 120.500 -0.008 0.000 2.103 54 R HA -0.259 4.080 4.340 -0.001 0.000 0.242 54 R C 2.395 178.696 176.300 0.002 0.000 1.142 54 R CA 2.010 58.109 56.100 -0.002 0.000 0.960 54 R CB -0.346 29.949 30.300 -0.008 0.000 0.858 54 R HN 0.510 nan 8.270 nan 0.000 0.439 55 Q N 0.503 120.303 119.800 0.001 0.000 2.170 55 Q HA -0.167 4.172 4.340 -0.001 0.000 0.203 55 Q C 1.855 177.858 176.000 0.005 0.000 0.976 55 Q CA 1.575 57.379 55.803 0.002 0.000 0.858 55 Q CB 0.063 28.802 28.738 0.002 0.000 0.907 55 Q HN 0.289 nan 8.270 nan 0.000 0.433 56 Q N -0.955 118.851 119.800 0.009 0.000 2.339 56 Q HA -0.064 4.276 4.340 -0.001 0.000 0.205 56 Q C 0.848 176.858 176.000 0.016 0.000 0.925 56 Q CA 1.157 56.968 55.803 0.013 0.000 0.898 56 Q CB 0.485 29.233 28.738 0.018 0.000 1.013 56 Q HN 0.624 nan 8.270 nan 0.000 0.504 57 Q N -2.235 117.577 119.800 0.019 0.000 2.113 57 Q HA 0.337 4.677 4.340 -0.001 0.000 0.225 57 Q C 0.588 176.593 176.000 0.008 0.000 0.786 57 Q CA 0.229 56.044 55.803 0.020 0.000 0.989 57 Q CB 1.059 29.827 28.738 0.050 0.000 1.174 57 Q HN 0.220 nan 8.270 nan 0.000 0.470 58 G N 1.111 109.915 108.800 0.007 0.000 2.569 58 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.259 58 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.259 58 G C -0.849 174.055 174.900 0.008 0.000 1.263 58 G CA -0.120 44.982 45.100 0.002 0.000 0.928 58 G HN 0.355 nan 8.290 nan 0.000 0.572 59 D N -0.814 119.590 120.400 0.006 0.000 2.361 59 D HA 0.375 5.014 4.640 -0.001 0.000 0.239 59 D C 0.532 176.852 176.300 0.034 0.000 1.200 59 D CA 0.343 54.354 54.000 0.018 0.000 0.915 59 D CB 1.070 41.880 40.800 0.016 0.000 1.170 59 D HN 0.737 nan 8.370 nan 0.000 0.444 60 C N 3.421 122.762 119.300 0.068 0.000 2.225 60 C HA 0.372 4.832 4.460 -0.001 0.000 0.328 60 C C -2.219 172.833 174.990 0.105 0.000 1.187 60 C CA -1.752 57.346 59.018 0.134 0.000 1.665 60 C CB -0.440 27.398 27.740 0.163 0.000 2.253 60 C HN 0.371 nan 8.230 nan 0.000 0.497 61 P HA 0.127 nan 4.420 nan 0.000 0.272 61 P C -0.147 177.215 177.300 0.103 0.000 1.230 61 P CA 0.291 63.415 63.100 0.040 0.000 0.788 61 P CB 0.386 32.063 31.700 -0.038 0.000 0.949 62 T N 1.261 115.863 114.554 0.081 0.000 2.905 62 T HA 0.261 4.611 4.350 -0.001 0.000 0.299 62 T C 1.490 176.260 174.700 0.116 0.000 1.024 62 T CA 1.619 63.779 62.100 0.099 0.000 1.151 62 T CB -0.505 68.402 68.868 0.065 0.000 0.987 62 T HN 0.838 nan 8.240 nan 0.000 0.535 63 G N 1.840 110.717 108.800 0.128 0.000 2.253 63 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.251 63 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.251 63 G C 0.094 175.085 174.900 0.152 0.000 0.998 63 G CA 0.407 45.581 45.100 0.123 0.000 0.621 63 G HN 0.967 nan 8.290 nan 0.000 0.524 64 H N 1.131 120.233 119.070 0.054 0.000 2.547 64 H HA 0.758 5.314 4.556 -0.001 0.000 0.362 64 H C 0.268 175.627 175.328 0.052 0.000 1.181 64 H CA 0.757 56.835 56.048 0.050 0.000 1.376 64 H CB 1.297 31.087 29.762 0.046 0.000 1.488 64 H HN 0.806 nan 8.280 nan 0.000 0.583 65 A N 2.971 125.509 122.820 -0.470 0.000 2.515 65 A HA 0.615 4.934 4.320 -0.001 0.000 0.298 65 A C -1.323 176.042 177.584 -0.365 0.000 1.059 65 A CA -0.117 51.754 52.037 -0.276 0.000 0.698 65 A CB 1.047 19.961 19.000 -0.143 0.000 1.289 65 A HN 0.824 nan 8.150 nan 0.000 0.404 66 V N -0.066 119.779 119.914 -0.115 0.000 2.841 66 V HA 0.823 4.943 4.120 -0.001 0.000 0.310 66 V C -0.629 175.500 176.094 0.058 0.000 1.090 66 V CA -0.690 61.587 62.300 -0.037 0.000 0.930 66 V CB 1.461 33.295 31.823 0.019 0.000 1.014 66 V HN 1.044 nan 8.190 nan 0.000 0.425 67 I N 3.932 124.531 120.570 0.049 0.000 2.493 67 I HA 0.870 5.040 4.170 -0.001 0.000 0.298 67 I C 0.271 176.442 176.117 0.088 0.000 0.998 67 I CA 0.265 61.604 61.300 0.065 0.000 1.137 67 I CB 2.047 40.076 38.000 0.048 0.000 1.310 67 I HN 1.215 nan 8.210 nan 0.000 0.445 68 T N 4.176 118.788 114.554 0.097 0.000 2.778 68 T HA 0.541 4.890 4.350 -0.001 0.000 0.293 68 T C -0.363 174.358 174.700 0.035 0.000 1.144 68 T CA -0.990 61.160 62.100 0.083 0.000 1.010 68 T CB 0.960 69.906 68.868 0.130 0.000 1.325 68 T HN 0.495 nan 8.240 nan 0.000 0.515 69 L N -0.354 120.883 121.223 0.024 0.000 2.468 69 L HA 0.756 5.096 4.340 -0.001 0.000 0.253 69 L C 1.372 178.216 176.870 -0.044 0.000 1.237 69 L CA 0.088 54.924 54.840 -0.007 0.000 0.823 69 L CB -0.728 41.330 42.059 -0.002 0.000 1.124 69 L HN 0.914 nan 8.230 nan 0.000 0.504 70 A N -0.810 121.966 122.820 -0.073 0.000 2.390 70 A HA 0.602 4.921 4.320 -0.001 0.000 0.232 70 A C 1.354 178.884 177.584 -0.090 0.000 1.233 70 A CA 0.363 52.334 52.037 -0.108 0.000 0.907 70 A CB -1.021 17.894 19.000 -0.142 0.000 0.967 70 A HN 1.534 nan 8.150 nan 0.000 0.512 71 G N 0.660 109.423 108.800 -0.061 0.000 2.611 71 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.301 71 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.301 71 G C 0.342 175.210 174.900 -0.053 0.000 1.233 71 G CA 0.514 45.584 45.100 -0.050 0.000 0.993 71 G HN 0.310 nan 8.290 nan 0.000 0.553 72 D N 1.051 121.420 120.400 -0.052 0.000 2.349 72 D HA 0.158 4.797 4.640 -0.001 0.000 0.224 72 D C 1.504 177.767 176.300 -0.062 0.000 1.029 72 D CA 0.189 54.160 54.000 -0.049 0.000 0.879 72 D CB 0.033 40.810 40.800 -0.039 0.000 0.906 72 D HN 0.348 nan 8.370 nan 0.000 0.528 73 L N 1.977 123.152 121.223 -0.080 0.000 2.473 73 L HA 0.076 4.416 4.340 -0.001 0.000 0.268 73 L C -1.372 175.441 176.870 -0.095 0.000 1.215 73 L CA -1.104 53.679 54.840 -0.095 0.000 0.823 73 L CB 0.251 42.236 42.059 -0.123 0.000 1.099 73 L HN -0.168 nan 8.230 nan 0.000 0.483 74 P HA 0.171 nan 4.420 nan 0.000 0.226 74 P C -0.853 176.374 177.300 -0.122 0.000 1.758 74 P CA 0.186 63.227 63.100 -0.099 0.000 0.896 74 P CB 0.229 31.871 31.700 -0.096 0.000 1.784 75 A N 0.561 123.301 122.820 -0.133 0.000 2.569 75 A HA 0.510 4.829 4.320 -0.001 0.000 0.290 75 A C 0.723 178.207 177.584 -0.166 0.000 1.136 75 A CA -0.622 51.312 52.037 -0.172 0.000 0.710 75 A CB 1.324 20.195 19.000 -0.215 0.000 1.303 75 A HN -0.073 nan 8.150 nan 0.000 0.413 76 K N -0.228 120.039 120.400 -0.222 0.000 2.361 76 K HA 0.454 4.773 4.320 -0.001 0.000 0.196 76 K C 0.431 176.903 176.600 -0.214 0.000 1.039 76 K CA 1.186 57.366 56.287 -0.178 0.000 1.001 76 K CB 0.441 32.864 32.500 -0.129 0.000 0.795 76 K HN 0.868 nan 8.250 nan 0.000 0.495 77 A N 0.286 122.904 122.820 -0.337 0.000 2.586 77 A HA 0.531 4.851 4.320 -0.001 0.000 0.291 77 A C -1.628 175.782 177.584 -0.291 0.000 1.062 77 A CA -0.695 51.182 52.037 -0.266 0.000 0.666 77 A CB 1.516 20.366 19.000 -0.250 0.000 1.281 77 A HN -0.114 nan 8.150 nan 0.000 0.421 78 V N 0.764 120.535 119.914 -0.238 0.000 2.487 78 V HA 0.541 4.660 4.120 -0.001 0.000 0.298 78 V C -0.605 175.280 176.094 -0.348 0.000 1.028 78 V CA -0.576 61.518 62.300 -0.343 0.000 0.860 78 V CB 1.669 33.242 31.823 -0.416 0.000 0.991 78 V HN 0.746 nan 8.190 nan 0.000 0.427 79 V N 5.107 124.802 119.914 -0.365 0.000 2.370 79 V HA 0.421 4.540 4.120 -0.001 0.000 0.283 79 V C -0.226 175.686 176.094 -0.303 0.000 1.023 79 V CA -0.600 61.553 62.300 -0.245 0.000 0.857 79 V CB 1.113 32.812 31.823 -0.205 0.000 0.985 79 V HN 0.793 nan 8.190 nan 0.000 0.443 80 H N 2.922 121.943 119.070 -0.081 0.000 2.517 80 H HA 0.485 5.040 4.556 -0.001 0.000 0.317 80 H C -0.044 175.262 175.328 -0.037 0.000 1.080 80 H CA -0.125 55.896 56.048 -0.046 0.000 1.301 80 H CB 2.010 31.765 29.762 -0.010 0.000 1.425 80 H HN 0.584 nan 8.280 nan 0.000 0.471 81 T N 2.260 116.855 114.554 0.068 0.000 2.896 81 T HA 0.408 4.757 4.350 -0.001 0.000 0.297 81 T C -0.984 173.765 174.700 0.082 0.000 1.108 81 T CA -0.636 61.495 62.100 0.051 0.000 1.004 81 T CB 1.440 70.306 68.868 -0.003 0.000 1.159 81 T HN 0.267 nan 8.240 nan 0.000 0.499 82 V N 3.118 123.098 119.914 0.110 0.000 2.378 82 V HA 0.674 4.793 4.120 -0.001 0.000 0.288 82 V C 1.009 177.210 176.094 0.178 0.000 1.016 82 V CA -0.635 61.764 62.300 0.165 0.000 0.840 82 V CB 1.153 33.084 31.823 0.181 0.000 0.994 82 V HN 1.056 nan 8.190 nan 0.000 0.431 83 G N 5.852 114.794 108.800 0.237 0.000 2.562 83 G HA2 0.582 4.542 3.960 -0.001 0.000 0.275 83 G HA3 0.582 4.542 3.960 -0.001 0.000 0.275 83 G C -2.559 172.526 174.900 0.308 0.000 1.196 83 G CA -1.175 44.072 45.100 0.245 0.000 0.908 83 G HN 0.531 nan 8.290 nan 0.000 0.524 84 P HA 0.219 nan 4.420 nan 0.000 0.276 84 P C -0.375 176.973 177.300 0.080 0.000 1.244 84 P CA -0.327 62.868 63.100 0.159 0.000 0.801 84 P CB 1.526 33.375 31.700 0.248 0.000 1.006 85 V N 2.931 122.722 119.914 -0.206 0.000 2.509 85 V HA 0.109 4.228 4.120 -0.001 0.000 0.284 85 V C 0.453 176.573 176.094 0.043 0.000 1.047 85 V CA -0.610 61.527 62.300 -0.271 0.000 0.952 85 V CB 0.852 32.434 31.823 -0.403 0.000 0.988 85 V HN 0.634 nan 8.190 nan 0.000 0.469 86 W N 6.246 127.511 121.300 -0.058 0.000 2.304 86 W HA 0.270 4.929 4.660 -0.002 0.000 0.313 86 W C 0.369 176.818 176.519 -0.117 0.000 1.323 86 W CA -0.490 56.766 57.345 -0.149 0.000 1.223 86 W CB 0.584 29.917 29.460 -0.212 0.000 1.237 86 W HN 0.585 nan 8.180 nan 0.000 0.535 87 R N 3.556 123.613 120.500 -0.737 0.000 2.629 87 R HA 0.204 4.544 4.340 -0.001 0.000 0.408 87 R C 0.949 176.777 176.300 -0.786 0.000 1.057 87 R CA 0.455 56.210 56.100 -0.576 0.000 1.119 87 R CB 0.623 30.721 30.300 -0.338 0.000 1.403 87 R HN 0.852 nan 8.270 nan 0.000 0.576 88 G N -0.585 107.303 108.800 -1.521 0.000 2.316 88 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.203 88 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.203 88 G C 0.720 175.019 174.900 -1.001 0.000 0.999 88 G CA -0.283 44.248 45.100 -0.950 0.000 0.649 88 G HN 0.501 nan 8.290 nan 0.000 0.489 89 G N -0.525 107.439 108.800 -1.393 0.000 2.213 89 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.226 89 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.226 89 G C 0.518 175.244 174.900 -0.289 0.000 0.992 89 G CA 0.946 45.617 45.100 -0.714 0.000 0.632 89 G HN 0.836 nan 8.290 nan 0.000 0.511 90 E N 0.512 120.537 120.200 -0.290 0.000 2.419 90 E HA 0.153 4.502 4.350 -0.001 0.000 0.190 90 E C 0.963 177.478 176.600 -0.141 0.000 1.040 90 E CA 0.212 56.518 56.400 -0.157 0.000 0.900 90 E CB 0.271 29.894 29.700 -0.129 0.000 1.054 90 E HN 0.764 nan 8.360 nan 0.000 0.462 91 Q N 0.420 120.116 119.800 -0.174 0.000 2.217 91 Q HA 0.238 4.578 4.340 -0.001 0.000 0.340 91 Q C -0.104 175.858 176.000 -0.064 0.000 0.893 91 Q CA -0.242 55.488 55.803 -0.120 0.000 1.142 91 Q CB 0.214 28.859 28.738 -0.155 0.000 1.288 91 Q HN 0.211 nan 8.270 nan 0.000 0.426 92 N N 1.174 119.858 118.700 -0.027 0.000 2.713 92 N HA -0.269 4.470 4.740 -0.001 0.000 0.251 92 N C 0.201 175.764 175.510 0.089 0.000 1.117 92 N CA 0.660 53.729 53.050 0.032 0.000 0.770 92 N CB -0.032 38.473 38.487 0.029 0.000 1.137 92 N HN 0.364 nan 8.380 nan 0.000 0.566 93 E N 0.901 121.156 120.200 0.093 0.000 2.130 93 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 93 E C 1.708 178.563 176.600 0.426 0.000 0.998 93 E CA 1.884 58.440 56.400 0.261 0.000 0.806 93 E CB -0.136 29.724 29.700 0.267 0.000 0.738 93 E HN 0.641 nan 8.360 nan 0.000 0.459 94 D N 0.736 121.365 120.400 0.382 0.000 2.097 94 D HA -0.246 4.394 4.640 -0.001 0.000 0.195 94 D C 1.777 178.202 176.300 0.208 0.000 0.989 94 D CA 1.314 55.524 54.000 0.350 0.000 0.827 94 D CB -0.534 40.430 40.800 0.274 0.000 0.966 94 D HN 0.257 nan 8.370 nan 0.000 0.456 95 Q N -0.170 119.727 119.800 0.161 0.000 2.167 95 Q HA 0.036 4.375 4.340 -0.001 0.000 0.202 95 Q C 2.658 178.734 176.000 0.127 0.000 0.970 95 Q CA 0.553 56.429 55.803 0.122 0.000 0.855 95 Q CB 0.035 28.830 28.738 0.095 0.000 0.911 95 Q HN 0.361 nan 8.270 nan 0.000 0.438 96 L N 0.015 121.324 121.223 0.143 0.000 2.056 96 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 96 L C 2.305 179.260 176.870 0.142 0.000 1.078 96 L CA 0.468 55.390 54.840 0.136 0.000 0.749 96 L CB -0.381 41.761 42.059 0.138 0.000 0.901 96 L HN 0.262 nan 8.230 nan 0.000 0.433 97 L N -0.198 121.124 121.223 0.165 0.000 2.017 97 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 97 L C 2.571 179.544 176.870 0.171 0.000 1.073 97 L CA 1.752 56.664 54.840 0.120 0.000 0.745 97 L CB -0.559 41.493 42.059 -0.012 0.000 0.894 97 L HN 0.234 nan 8.230 nan 0.000 0.432 98 Q N -0.634 119.259 119.800 0.156 0.000 2.096 98 Q HA -0.240 4.099 4.340 -0.001 0.000 0.204 98 Q C 1.838 177.931 176.000 0.154 0.000 0.982 98 Q CA 1.861 57.760 55.803 0.159 0.000 0.850 98 Q CB -0.251 28.551 28.738 0.108 0.000 0.901 98 Q HN 0.555 nan 8.270 nan 0.000 0.422 99 D N 0.266 120.740 120.400 0.123 0.000 2.117 99 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 99 D C 1.758 178.107 176.300 0.082 0.000 0.987 99 D CA 1.336 55.399 54.000 0.105 0.000 0.829 99 D CB -0.256 40.606 40.800 0.103 0.000 0.961 99 D HN 0.282 nan 8.370 nan 0.000 0.460 100 A N 0.062 122.915 122.820 0.055 0.000 1.877 100 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 100 A C 2.075 179.624 177.584 -0.059 0.000 1.186 100 A CA 1.196 53.219 52.037 -0.023 0.000 0.620 100 A CB -0.997 17.945 19.000 -0.096 0.000 0.822 100 A HN 0.217 nan 8.150 nan 0.000 0.443 101 Y N -0.081 120.230 120.300 0.019 0.000 2.133 101 Y HA -0.103 4.447 4.550 -0.000 0.000 0.287 101 Y C 2.306 178.172 175.900 -0.058 0.000 1.134 101 Y CA 1.574 59.632 58.100 -0.071 0.000 1.133 101 Y CB -0.527 37.794 38.460 -0.232 0.000 0.987 101 Y HN 0.162 nan 8.280 nan 0.000 0.502 102 L N -0.247 121.036 121.223 0.101 0.000 2.012 102 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 102 L C 1.863 178.716 176.870 -0.027 0.000 1.073 102 L CA 1.888 56.731 54.840 0.006 0.000 0.748 102 L CB -0.692 41.427 42.059 0.100 0.000 0.891 102 L HN 0.311 nan 8.230 nan 0.000 0.431 103 N N -1.049 117.665 118.700 0.023 0.000 2.223 103 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 103 N C 2.032 177.524 175.510 -0.030 0.000 1.016 103 N CA 1.178 54.230 53.050 0.003 0.000 0.863 103 N CB -0.010 38.481 38.487 0.007 0.000 0.983 103 N HN 0.198 nan 8.380 nan 0.000 0.429 104 S N 0.759 116.459 115.700 0.000 0.000 2.355 104 S HA -0.006 4.463 4.470 -0.001 0.000 0.222 104 S C 1.851 176.428 174.600 -0.040 0.000 1.031 104 S CA 0.686 58.888 58.200 0.003 0.000 0.993 104 S CB -0.240 63.041 63.200 0.134 0.000 0.859 104 S HN 0.206 nan 8.310 nan 0.000 0.453 105 L N 0.770 121.937 121.223 -0.094 0.000 2.017 105 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 105 L C 2.983 179.677 176.870 -0.292 0.000 1.073 105 L CA 1.541 56.156 54.840 -0.375 0.000 0.745 105 L CB -0.492 40.862 42.059 -1.175 0.000 0.894 105 L HN 0.272 nan 8.230 nan 0.000 0.432 106 R N -0.105 120.280 120.500 -0.192 0.000 2.091 106 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 106 R C 2.281 178.594 176.300 0.021 0.000 1.136 106 R CA 1.327 57.436 56.100 0.015 0.000 0.959 106 R CB -0.409 29.924 30.300 0.056 0.000 0.856 106 R HN 0.314 nan 8.270 nan 0.000 0.437 107 L N -0.097 121.122 121.223 -0.006 0.000 2.093 107 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 107 L C 2.276 179.179 176.870 0.055 0.000 1.085 107 L CA 0.844 55.692 54.840 0.013 0.000 0.755 107 L CB -0.351 41.702 42.059 -0.010 0.000 0.904 107 L HN 0.068 nan 8.230 nan 0.000 0.435 108 V N 0.129 120.073 119.914 0.050 0.000 2.295 108 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 108 V C 2.745 178.915 176.094 0.127 0.000 1.049 108 V CA 1.924 64.303 62.300 0.132 0.000 1.024 108 V CB -0.849 31.003 31.823 0.048 0.000 0.648 108 V HN 0.480 nan 8.190 nan 0.000 0.447 109 A N -0.007 122.874 122.820 0.101 0.000 1.873 109 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 109 A C 2.405 180.013 177.584 0.041 0.000 1.186 109 A CA 1.945 54.044 52.037 0.103 0.000 0.616 109 A CB -0.869 18.224 19.000 0.155 0.000 0.823 109 A HN 0.582 nan 8.150 nan 0.000 0.442 110 A N -0.259 122.581 122.820 0.035 0.000 2.024 110 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 110 A C 1.585 179.141 177.584 -0.047 0.000 1.164 110 A CA 1.484 53.525 52.037 0.007 0.000 0.643 110 A CB -0.441 18.570 19.000 0.019 0.000 0.806 110 A HN 0.562 nan 8.150 nan 0.000 0.451 111 N N -0.198 118.448 118.700 -0.091 0.000 2.251 111 N HA 0.105 4.845 4.740 -0.001 0.000 0.217 111 N C -0.270 174.926 175.510 -0.523 0.000 1.124 111 N CA 0.612 53.503 53.050 -0.265 0.000 0.843 111 N CB 0.423 38.786 38.487 -0.206 0.000 1.024 111 N HN 0.246 nan 8.380 nan 0.000 0.501 112 S N 0.492 116.030 115.700 -0.270 0.000 3.587 112 S HA -0.208 4.261 4.470 -0.001 0.000 0.337 112 S C -0.245 174.214 174.600 -0.234 0.000 1.119 112 S CA 0.641 58.712 58.200 -0.214 0.000 0.976 112 S CB -1.732 61.351 63.200 -0.195 0.000 0.922 112 S HN 0.394 nan 8.310 nan 0.000 0.503 113 Y N 0.915 121.221 120.300 0.011 0.000 2.307 113 Y HA 0.412 4.961 4.550 -0.001 0.000 0.324 113 Y C 2.014 177.927 175.900 0.022 0.000 1.238 113 Y CA -0.202 57.900 58.100 0.004 0.000 1.280 113 Y CB 0.644 39.092 38.460 -0.020 0.000 1.248 113 Y HN 0.303 nan 8.280 nan 0.000 0.508 114 T N -3.353 111.333 114.554 0.220 0.000 3.023 114 T HA 0.184 4.534 4.350 -0.001 0.000 0.249 114 T C 0.225 175.001 174.700 0.126 0.000 1.050 114 T CA 0.465 62.648 62.100 0.140 0.000 1.088 114 T CB -0.153 68.781 68.868 0.109 0.000 0.946 114 T HN 0.463 nan 8.240 nan 0.000 0.480 115 S N -0.016 115.751 115.700 0.113 0.000 2.549 115 S HA 0.773 5.243 4.470 -0.001 0.000 0.280 115 S C -1.287 173.333 174.600 0.033 0.000 1.109 115 S CA -0.747 57.522 58.200 0.114 0.000 0.905 115 S CB 2.232 65.529 63.200 0.162 0.000 1.081 115 S HN 0.496 nan 8.310 nan 0.000 0.477 116 V N 0.805 120.746 119.914 0.045 0.000 2.971 116 V HA 0.886 5.006 4.120 -0.001 0.000 0.309 116 V C -1.059 175.004 176.094 -0.051 0.000 1.130 116 V CA -0.346 61.887 62.300 -0.111 0.000 0.964 116 V CB 1.916 33.603 31.823 -0.226 0.000 1.029 116 V HN 1.615 nan 8.190 nan 0.000 0.427 117 A N 5.700 128.415 122.820 -0.176 0.000 2.318 117 A HA 0.890 5.210 4.320 -0.001 0.000 0.317 117 A C -1.286 176.194 177.584 -0.175 0.000 1.159 117 A CA -0.375 51.621 52.037 -0.068 0.000 0.799 117 A CB 0.799 19.748 19.000 -0.086 0.000 1.194 117 A HN 0.744 nan 8.150 nan 0.000 0.479 118 F N 3.759 123.720 119.950 0.019 0.000 2.480 118 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 118 F C -1.838 174.046 175.800 0.139 0.000 1.091 118 F CA -1.738 56.325 58.000 0.104 0.000 0.972 118 F CB 2.687 41.869 39.000 0.304 0.000 1.150 118 F HN 0.400 nan 8.300 nan 0.000 0.467 119 P HA 0.285 nan 4.420 nan 0.000 0.284 119 P C -1.325 176.120 177.300 0.242 0.000 1.287 119 P CA -0.713 62.497 63.100 0.184 0.000 0.824 119 P CB 1.336 33.087 31.700 0.086 0.000 1.180 120 A N 1.919 124.834 122.820 0.158 0.000 3.037 120 A HA 0.242 4.562 4.320 -0.001 0.000 0.272 120 A C 0.896 178.583 177.584 0.170 0.000 1.723 120 A CA -0.432 51.720 52.037 0.191 0.000 1.413 120 A CB -1.846 17.240 19.000 0.143 0.000 1.112 120 A HN 0.409 nan 8.150 nan 0.000 0.606 121 I N 1.005 121.681 120.570 0.178 0.000 2.989 121 I HA -0.177 3.993 4.170 -0.001 0.000 0.311 121 I C 1.308 177.487 176.117 0.103 0.000 1.221 121 I CA 0.972 62.314 61.300 0.069 0.000 1.449 121 I CB 0.015 37.946 38.000 -0.115 0.000 1.325 121 I HN 0.770 nan 8.210 nan 0.000 0.557 122 S N 1.871 117.648 115.700 0.129 0.000 2.769 122 S HA -0.226 4.243 4.470 -0.001 0.000 0.264 122 S C 1.303 176.065 174.600 0.271 0.000 1.288 122 S CA 1.617 59.988 58.200 0.286 0.000 1.378 122 S CB -1.187 62.249 63.200 0.393 0.000 1.702 122 S HN 0.979 nan 8.310 nan 0.000 0.656 123 T N -0.904 113.750 114.554 0.167 0.000 3.129 123 T HA 0.421 4.771 4.350 -0.001 0.000 0.251 123 T C 1.409 176.178 174.700 0.114 0.000 1.117 123 T CA 0.920 63.110 62.100 0.150 0.000 1.034 123 T CB 0.070 69.012 68.868 0.122 0.000 0.968 123 T HN 0.602 nan 8.240 nan 0.000 0.526 124 G N 1.070 109.917 108.800 0.078 0.000 3.197 124 G HA2 0.164 4.124 3.960 -0.001 0.000 0.167 124 G HA3 0.164 4.124 3.960 -0.001 0.000 0.167 124 G C 1.150 176.089 174.900 0.065 0.000 1.914 124 G CA 0.255 45.379 45.100 0.040 0.000 0.956 124 G HN 0.222 nan 8.290 nan 0.000 0.480 125 V N -0.088 119.837 119.914 0.020 0.000 2.970 125 V HA 0.058 4.177 4.120 -0.001 0.000 0.260 125 V C 2.039 178.294 176.094 0.268 0.000 1.100 125 V CA 0.996 63.354 62.300 0.097 0.000 1.122 125 V CB -0.706 31.150 31.823 0.056 0.000 0.721 125 V HN 0.562 nan 8.190 nan 0.000 0.483 126 Y N 0.331 120.700 120.300 0.115 0.000 2.571 126 Y HA 0.119 4.669 4.550 -0.001 0.000 0.294 126 Y C 1.971 177.984 175.900 0.188 0.000 1.141 126 Y CA 0.023 58.214 58.100 0.152 0.000 1.308 126 Y CB -0.085 38.482 38.460 0.179 0.000 1.002 126 Y HN 0.456 nan 8.280 nan 0.000 0.551 127 G N 0.618 109.601 108.800 0.304 0.000 2.225 127 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.267 127 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.267 127 G C -0.225 174.740 174.900 0.109 0.000 1.024 127 G CA -0.003 45.217 45.100 0.199 0.000 0.784 127 G HN 0.543 nan 8.290 nan 0.000 0.507 128 Y N 0.765 121.095 120.300 0.050 0.000 2.442 128 Y HA 0.395 4.944 4.550 -0.001 0.000 0.330 128 Y C -1.513 174.175 175.900 -0.352 0.000 1.129 128 Y CA -1.671 56.319 58.100 -0.184 0.000 1.365 128 Y CB 0.924 39.385 38.460 0.003 0.000 1.233 128 Y HN 0.086 nan 8.280 nan 0.000 0.529 129 P HA -0.003 nan 4.420 nan 0.000 0.258 129 P C 0.032 177.292 177.300 -0.066 0.000 1.187 129 P CA 0.537 63.440 63.100 -0.329 0.000 0.767 129 P CB 0.565 31.939 31.700 -0.544 0.000 0.770 130 R N 3.589 124.065 120.500 -0.039 0.000 2.096 130 R HA -0.231 4.108 4.340 -0.001 0.000 0.240 130 R C 2.003 178.271 176.300 -0.055 0.000 1.139 130 R CA 2.065 58.160 56.100 -0.009 0.000 0.952 130 R CB -0.926 29.381 30.300 0.013 0.000 0.854 130 R HN 0.494 nan 8.270 nan 0.000 0.436 131 A N 1.162 123.940 122.820 -0.070 0.000 1.877 131 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 131 A C 2.386 179.896 177.584 -0.123 0.000 1.186 131 A CA 1.831 53.809 52.037 -0.099 0.000 0.620 131 A CB -0.658 18.297 19.000 -0.075 0.000 0.822 131 A HN 0.429 nan 8.150 nan 0.000 0.443 132 A N -0.434 122.337 122.820 -0.082 0.000 1.930 132 A HA 0.253 4.573 4.320 -0.001 0.000 0.217 132 A C 2.470 180.002 177.584 -0.088 0.000 1.175 132 A CA 1.831 53.842 52.037 -0.045 0.000 0.627 132 A CB -0.899 18.118 19.000 0.027 0.000 0.815 132 A HN 1.008 nan 8.150 nan 0.000 0.443 133 A N 0.050 122.800 122.820 -0.116 0.000 1.877 133 A HA 0.162 4.481 4.320 -0.001 0.000 0.216 133 A C 2.502 179.898 177.584 -0.313 0.000 1.186 133 A CA 2.043 53.894 52.037 -0.311 0.000 0.620 133 A CB -1.016 17.848 19.000 -0.228 0.000 0.822 133 A HN 1.017 nan 8.150 nan 0.000 0.443 134 A N -0.374 122.232 122.820 -0.357 0.000 1.902 134 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 134 A C 2.034 179.203 177.584 -0.692 0.000 1.181 134 A CA 1.836 53.423 52.037 -0.750 0.000 0.623 134 A CB -0.559 17.918 19.000 -0.872 0.000 0.818 134 A HN 0.689 nan 8.150 nan 0.000 0.443 135 E N -0.146 119.797 120.200 -0.428 0.000 2.077 135 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 135 E C 1.873 178.295 176.600 -0.297 0.000 0.989 135 E CA 1.382 57.588 56.400 -0.323 0.000 0.800 135 E CB -0.235 29.346 29.700 -0.198 0.000 0.746 135 E HN 0.667 nan 8.360 nan 0.000 0.452 136 I N 0.920 121.328 120.570 -0.270 0.000 2.179 136 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 136 I C 2.626 178.521 176.117 -0.371 0.000 1.088 136 I CA 1.075 62.236 61.300 -0.232 0.000 1.357 136 I CB -0.389 37.509 38.000 -0.170 0.000 1.051 136 I HN 0.206 nan 8.210 nan 0.000 0.409 137 A N 0.461 122.931 122.820 -0.583 0.000 1.865 137 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 137 A C 2.435 179.663 177.584 -0.594 0.000 1.191 137 A CA 2.019 53.463 52.037 -0.988 0.000 0.623 137 A CB -1.091 17.285 19.000 -1.039 0.000 0.826 137 A HN 0.233 nan 8.150 nan 0.000 0.444 138 V N 0.348 119.925 119.914 -0.562 0.000 2.287 138 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 138 V C 2.586 178.589 176.094 -0.152 0.000 1.053 138 V CA 2.512 64.624 62.300 -0.313 0.000 1.027 138 V CB -0.700 30.891 31.823 -0.387 0.000 0.646 138 V HN 0.714 nan 8.190 nan 0.000 0.447 139 K N -0.367 119.923 120.400 -0.185 0.000 2.026 139 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 139 K C 2.212 178.778 176.600 -0.056 0.000 1.048 139 K CA 2.089 58.316 56.287 -0.100 0.000 0.929 139 K CB -0.363 32.078 32.500 -0.098 0.000 0.713 139 K HN 0.500 nan 8.250 nan 0.000 0.439 140 T N 0.802 115.296 114.554 -0.099 0.000 2.652 140 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 140 T C 1.892 176.608 174.700 0.027 0.000 1.039 140 T CA 1.587 63.665 62.100 -0.036 0.000 1.153 140 T CB -0.219 68.596 68.868 -0.088 0.000 0.863 140 T HN 0.013 nan 8.240 nan 0.000 0.428 141 V N 1.397 121.292 119.914 -0.031 0.000 2.295 141 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 141 V C 2.737 178.913 176.094 0.136 0.000 1.049 141 V CA 1.931 64.262 62.300 0.051 0.000 1.024 141 V CB -0.878 30.979 31.823 0.057 0.000 0.648 141 V HN 0.442 nan 8.190 nan 0.000 0.447 142 S N -0.295 115.460 115.700 0.091 0.000 2.359 142 S HA -0.279 4.191 4.470 -0.001 0.000 0.223 142 S C 1.889 176.545 174.600 0.093 0.000 1.039 142 S CA 1.986 60.233 58.200 0.077 0.000 1.042 142 S CB -0.395 62.824 63.200 0.032 0.000 0.915 142 S HN 0.719 nan 8.310 nan 0.000 0.439 143 E N -0.172 120.085 120.200 0.094 0.000 2.153 143 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 143 E C 1.786 178.477 176.600 0.151 0.000 0.988 143 E CA 0.922 57.378 56.400 0.093 0.000 0.811 143 E CB -0.223 29.526 29.700 0.082 0.000 0.746 143 E HN 0.540 nan 8.360 nan 0.000 0.466 144 F N 2.004 122.009 119.950 0.092 0.000 2.113 144 F HA -0.104 4.423 4.527 -0.001 0.000 0.297 144 F C 2.217 178.152 175.800 0.226 0.000 1.103 144 F CA 1.347 59.461 58.000 0.190 0.000 1.248 144 F CB -0.077 39.007 39.000 0.139 0.000 0.999 144 F HN -0.071 nan 8.300 nan 0.000 0.475 145 I N -2.719 118.059 120.570 0.346 0.000 2.830 145 I HA -0.120 4.050 4.170 -0.001 0.000 0.263 145 I C 1.712 177.865 176.117 0.060 0.000 1.230 145 I CA 1.423 62.852 61.300 0.215 0.000 1.480 145 I CB -1.220 36.892 38.000 0.188 0.000 1.095 145 I HN -0.004 nan 8.210 nan 0.000 0.455 146 T N 1.130 115.701 114.554 0.029 0.000 2.915 146 T HA 0.015 4.365 4.350 -0.001 0.000 0.269 146 T C 1.828 176.469 174.700 -0.098 0.000 1.071 146 T CA 1.255 63.341 62.100 -0.024 0.000 1.132 146 T CB -0.151 68.708 68.868 -0.015 0.000 0.878 146 T HN 0.497 nan 8.240 nan 0.000 0.479 147 R N -0.372 120.011 120.500 -0.195 0.000 2.404 147 R HA 0.183 4.523 4.340 -0.001 0.000 0.237 147 R C -0.041 175.884 176.300 -0.624 0.000 0.907 147 R CA 0.046 55.911 56.100 -0.391 0.000 1.063 147 R CB 0.595 30.605 30.300 -0.484 0.000 1.134 147 R HN 0.394 nan 8.270 nan 0.000 0.529 148 H N -1.038 117.873 119.070 -0.264 0.000 2.538 148 H HA 0.321 4.877 4.556 -0.001 0.000 0.353 148 H C 0.231 175.516 175.328 -0.072 0.000 1.109 148 H CA -0.383 55.523 56.048 -0.237 0.000 1.192 148 H CB 2.275 31.735 29.762 -0.503 0.000 1.555 148 H HN 0.002 nan 8.280 nan 0.000 0.518 149 A N 3.664 126.532 122.820 0.081 0.000 1.970 149 A HA 0.105 4.425 4.320 -0.001 0.000 0.216 149 A C 0.767 178.419 177.584 0.113 0.000 1.170 149 A CA 0.701 52.781 52.037 0.072 0.000 0.645 149 A CB 0.152 19.179 19.000 0.045 0.000 0.816 149 A HN 0.485 nan 8.150 nan 0.000 0.447 150 L N 0.960 122.276 121.223 0.155 0.000 2.346 150 L HA 0.381 4.721 4.340 -0.001 0.000 0.276 150 L C -2.409 174.627 176.870 0.277 0.000 1.006 150 L CA -2.473 52.469 54.840 0.171 0.000 0.817 150 L CB 2.319 44.454 42.059 0.128 0.000 1.272 150 L HN 0.060 nan 8.230 nan 0.000 0.421 151 P HA 0.114 nan 4.420 nan 0.000 0.274 151 P C -0.346 177.041 177.300 0.145 0.000 1.237 151 P CA -0.255 62.946 63.100 0.169 0.000 0.793 151 P CB 1.268 33.051 31.700 0.138 0.000 0.977 152 E N -0.098 120.169 120.200 0.111 0.000 2.076 152 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 152 E C 0.418 177.058 176.600 0.066 0.000 0.979 152 E CA 0.850 57.302 56.400 0.087 0.000 0.807 152 E CB 0.137 29.884 29.700 0.078 0.000 0.761 152 E HN 0.465 nan 8.360 nan 0.000 0.454 153 Q N 0.730 120.569 119.800 0.065 0.000 2.340 153 Q HA 0.417 4.756 4.340 -0.001 0.000 0.268 153 Q C -0.973 174.991 176.000 -0.059 0.000 1.031 153 Q CA -0.499 55.298 55.803 -0.010 0.000 0.804 153 Q CB 2.697 31.456 28.738 0.035 0.000 1.286 153 Q HN -0.068 nan 8.270 nan 0.000 0.448 154 V N 3.007 122.793 119.914 -0.213 0.000 2.604 154 V HA 0.484 4.604 4.120 -0.001 0.000 0.305 154 V C -1.237 174.593 176.094 -0.440 0.000 1.043 154 V CA -0.741 61.434 62.300 -0.209 0.000 0.888 154 V CB 1.350 33.054 31.823 -0.198 0.000 0.995 154 V HN 0.617 nan 8.190 nan 0.000 0.429 155 Y N 3.321 123.542 120.300 -0.132 0.000 2.350 155 Y HA 0.573 5.123 4.550 -0.000 0.000 0.338 155 Y C -0.395 175.426 175.900 -0.132 0.000 0.961 155 Y CA -0.657 57.394 58.100 -0.083 0.000 1.100 155 Y CB 1.796 40.240 38.460 -0.026 0.000 1.179 155 Y HN 0.531 nan 8.280 nan 0.000 0.454 156 F N 3.297 123.357 119.950 0.183 0.000 2.335 156 F HA 0.415 4.942 4.527 -0.001 0.000 0.365 156 F C -0.285 175.494 175.800 -0.034 0.000 1.122 156 F CA -0.948 57.060 58.000 0.013 0.000 1.151 156 F CB 0.740 39.609 39.000 -0.219 0.000 1.282 156 F HN 0.121 nan 8.300 nan 0.000 0.513 157 V N 3.737 123.754 119.914 0.172 0.000 2.348 157 V HA 0.176 4.295 4.120 -0.001 0.000 0.270 157 V C -0.176 175.949 176.094 0.053 0.000 1.037 157 V CA -0.642 61.715 62.300 0.095 0.000 0.872 157 V CB 0.600 32.465 31.823 0.071 0.000 1.002 157 V HN 0.770 nan 8.190 nan 0.000 0.464 158 C N 4.872 124.186 119.300 0.023 0.000 2.322 158 C HA 0.340 4.799 4.460 -0.001 0.000 0.324 158 C C 1.125 176.172 174.990 0.096 0.000 1.284 158 C CA -0.671 58.361 59.018 0.023 0.000 1.606 158 C CB 0.607 28.317 27.740 -0.050 0.000 2.251 158 C HN 0.918 nan 8.230 nan 0.000 0.502 159 Y N 1.467 121.767 120.300 -0.000 0.000 2.286 159 Y HA 0.066 4.616 4.550 -0.001 0.000 0.293 159 Y C 0.751 176.658 175.900 0.011 0.000 1.124 159 Y CA 1.374 59.477 58.100 0.005 0.000 1.178 159 Y CB -0.068 38.395 38.460 0.004 0.000 1.010 159 Y HN 0.603 nan 8.280 nan 0.000 0.536 160 D N 0.634 121.012 120.400 -0.037 0.000 2.264 160 D HA 0.065 4.704 4.640 -0.001 0.000 0.250 160 D C 0.983 177.250 176.300 -0.056 0.000 1.113 160 D CA 0.051 53.990 54.000 -0.102 0.000 0.871 160 D CB 1.588 42.392 40.800 0.006 0.000 1.167 160 D HN 0.201 nan 8.370 nan 0.000 0.447 161 E N 1.894 122.046 120.200 -0.081 0.000 2.153 161 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 161 E C 1.496 178.113 176.600 0.028 0.000 0.988 161 E CA 1.258 57.641 56.400 -0.029 0.000 0.811 161 E CB 0.127 29.796 29.700 -0.053 0.000 0.746 161 E HN 0.638 nan 8.360 nan 0.000 0.466 162 E N -0.184 120.029 120.200 0.021 0.000 2.058 162 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 162 E C 1.681 178.347 176.600 0.111 0.000 0.997 162 E CA 1.465 57.900 56.400 0.059 0.000 0.801 162 E CB -0.127 29.595 29.700 0.036 0.000 0.746 162 E HN 0.229 nan 8.360 nan 0.000 0.450 163 N N 0.326 119.089 118.700 0.105 0.000 2.142 163 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 163 N C 1.721 177.362 175.510 0.219 0.000 1.023 163 N CA 1.267 54.420 53.050 0.172 0.000 0.852 163 N CB -0.436 38.134 38.487 0.139 0.000 0.998 163 N HN 0.280 nan 8.380 nan 0.000 0.424 164 A N 0.533 123.426 122.820 0.121 0.000 1.908 164 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 164 A C 2.107 179.792 177.584 0.169 0.000 1.181 164 A CA 1.905 54.011 52.037 0.114 0.000 0.627 164 A CB -0.969 18.076 19.000 0.076 0.000 0.818 164 A HN 0.438 nan 8.150 nan 0.000 0.445 165 H N -0.156 118.952 119.070 0.064 0.000 2.353 165 H HA 0.003 4.558 4.556 -0.001 0.000 0.300 165 H C 1.770 177.123 175.328 0.042 0.000 1.090 165 H CA 1.894 57.968 56.048 0.044 0.000 1.327 165 H CB -0.281 29.493 29.762 0.020 0.000 1.383 165 H HN 0.365 nan 8.280 nan 0.000 0.508 166 L N -0.886 120.359 121.223 0.037 0.000 2.012 166 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 166 L C 2.144 178.923 176.870 -0.151 0.000 1.073 166 L CA 1.504 56.291 54.840 -0.089 0.000 0.748 166 L CB -0.620 41.413 42.059 -0.043 0.000 0.891 166 L HN 0.328 nan 8.230 nan 0.000 0.431 167 Y N 0.739 120.944 120.300 -0.159 0.000 2.145 167 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 167 Y C 2.784 178.599 175.900 -0.142 0.000 1.145 167 Y CA 1.824 59.808 58.100 -0.195 0.000 1.148 167 Y CB -0.473 37.873 38.460 -0.190 0.000 0.981 167 Y HN 0.345 nan 8.280 nan 0.000 0.507 168 E N -0.020 120.215 120.200 0.058 0.000 2.110 168 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 168 E C 2.162 178.712 176.600 -0.083 0.000 0.988 168 E CA 1.410 57.814 56.400 0.006 0.000 0.804 168 E CB -0.382 29.331 29.700 0.022 0.000 0.745 168 E HN 0.227 nan 8.360 nan 0.000 0.458 169 R N 1.369 121.758 120.500 -0.184 0.000 2.073 169 R HA -0.039 4.300 4.340 -0.001 0.000 0.234 169 R C 2.309 178.518 176.300 -0.153 0.000 1.134 169 R CA 1.299 57.275 56.100 -0.207 0.000 0.952 169 R CB -0.593 29.517 30.300 -0.317 0.000 0.850 169 R HN 0.293 nan 8.270 nan 0.000 0.433 170 L N -0.094 121.022 121.223 -0.178 0.000 2.093 170 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 170 L C 2.271 179.065 176.870 -0.126 0.000 1.085 170 L CA 1.075 55.808 54.840 -0.179 0.000 0.755 170 L CB -0.354 41.537 42.059 -0.281 0.000 0.904 170 L HN 0.234 nan 8.230 nan 0.000 0.435 171 L N -0.570 120.597 121.223 -0.093 0.000 2.141 171 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 171 L C 2.636 179.479 176.870 -0.045 0.000 1.094 171 L CA 1.774 56.586 54.840 -0.046 0.000 0.763 171 L CB -0.734 41.327 42.059 0.003 0.000 0.908 171 L HN 0.472 nan 8.230 nan 0.000 0.437 172 T N -4.575 109.949 114.554 -0.051 0.000 3.067 172 T HA -0.158 4.191 4.350 -0.001 0.000 0.257 172 T C 1.515 176.187 174.700 -0.047 0.000 1.105 172 T CA 0.128 62.202 62.100 -0.042 0.000 1.104 172 T CB -0.025 68.821 68.868 -0.037 0.000 0.925 172 T HN 0.224 nan 8.240 nan 0.000 0.498 173 Q N 1.165 120.928 119.800 -0.062 0.000 2.265 173 Q HA 0.182 4.521 4.340 -0.001 0.000 0.217 173 Q C 0.036 176.004 176.000 -0.054 0.000 0.916 173 Q CA -0.101 55.666 55.803 -0.060 0.000 0.948 173 Q CB -0.028 28.664 28.738 -0.077 0.000 1.020 173 Q HN 0.658 nan 8.270 nan 0.000 0.462 174 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 174 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 174 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 174 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 174 Q HN 0.000 nan 8.270 nan 0.000 0.481