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 1yd7_1_A DATA FIRST_RESID 4 DATA SEQUENCE RFPFPVGEPD FIQGDEAIAR AAILAGCRFY AGYPITPASE IFEAXALYXP DATA SEQUENCE LVDGVVIQXE DEIASIAAAI GASWAGAKAX TATSGPGFSL XQENIXXXXX DATA SEQUENCE TETPVVIVDV QXXXXXXXXX XXXXXXXXXX XXXXXXXDHS LIVLSPSTVQ DATA SEQUENCE EAFDFTIRAF NLSEKYRTPV ILLTDAEVGH XRERVYIPNP DEIEIINRK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.022 176.300 -0.463 0.000 0.893 4 R CA 0.000 55.917 56.100 -0.305 0.000 0.921 4 R CB 0.000 30.085 30.300 -0.358 0.000 0.687 5 F N 2.151 121.923 119.950 -0.297 0.000 2.379 5 F HA 0.583 5.110 4.527 0.000 0.000 0.332 5 F C -1.051 174.423 175.800 -0.543 0.000 1.096 5 F CA -1.881 55.798 58.000 -0.535 0.000 1.105 5 F CB 1.988 40.509 39.000 -0.798 0.000 1.189 5 F HN 0.098 nan 8.300 nan 0.000 0.515 6 P HA 0.063 nan 4.420 nan 0.000 0.255 6 P C -0.871 176.332 177.300 -0.161 0.000 1.248 6 P CA 0.538 63.504 63.100 -0.223 0.000 0.807 6 P CB -0.175 31.497 31.700 -0.048 0.000 1.150 7 F N -1.669 118.185 119.950 -0.160 0.000 2.603 7 F HA 0.804 5.332 4.527 0.000 0.000 0.317 7 F C -3.002 172.741 175.800 -0.095 0.000 1.066 7 F CA -3.847 54.060 58.000 -0.155 0.000 0.941 7 F CB -0.587 38.213 39.000 -0.332 0.000 1.291 7 F HN -0.421 nan 8.300 nan 0.000 0.472 8 P HA 0.332 nan 4.420 nan 0.000 0.268 8 P C -0.835 176.507 177.300 0.069 0.000 1.204 8 P CA -0.292 62.852 63.100 0.073 0.000 0.768 8 P CB 1.141 32.873 31.700 0.053 0.000 0.842 9 V N -1.105 118.791 119.914 -0.030 0.000 3.078 9 V HA 0.892 5.013 4.120 0.000 0.000 0.311 9 V C 0.646 176.659 176.094 -0.136 0.000 1.138 9 V CA -0.357 61.876 62.300 -0.112 0.000 1.007 9 V CB 1.264 32.980 31.823 -0.178 0.000 1.045 9 V HN 0.793 nan 8.190 nan 0.000 0.432 10 G N 0.868 109.523 108.800 -0.241 0.000 2.176 10 G HA2 -0.118 3.843 3.960 0.000 0.000 0.252 10 G HA3 -0.118 3.843 3.960 0.000 0.000 0.252 10 G C -0.137 174.748 174.900 -0.025 0.000 1.024 10 G CA 0.964 45.987 45.100 -0.128 0.000 0.755 10 G HN 1.896 nan 8.290 nan 0.000 0.507 11 E N -2.214 117.861 120.200 -0.208 0.000 2.417 11 E HA 0.552 4.902 4.350 0.000 0.000 0.280 11 E C -3.447 173.112 176.600 -0.069 0.000 1.112 11 E CA -2.098 54.322 56.400 0.033 0.000 0.863 11 E CB 0.646 30.373 29.700 0.046 0.000 1.346 11 E HN 0.083 nan 8.360 nan 0.000 0.443 12 P HA 0.389 nan 4.420 nan 0.000 0.276 12 P C -1.155 176.147 177.300 0.004 0.000 1.244 12 P CA 0.005 63.128 63.100 0.037 0.000 0.801 12 P CB 0.532 32.284 31.700 0.086 0.000 1.006 13 D N -0.067 120.336 120.400 0.005 0.000 2.717 13 D HA 0.293 4.934 4.640 0.000 0.000 0.223 13 D C -1.936 174.433 176.300 0.115 0.000 1.240 13 D CA -0.441 53.586 54.000 0.045 0.000 0.801 13 D CB 1.127 41.923 40.800 -0.007 0.000 1.556 13 D HN 0.056 nan 8.370 nan 0.000 0.462 14 F N 4.607 124.535 119.950 -0.037 0.000 2.313 14 F HA 0.520 5.047 4.527 0.000 0.000 0.369 14 F C -0.443 175.338 175.800 -0.031 0.000 1.109 14 F CA -0.691 57.290 58.000 -0.031 0.000 1.132 14 F CB -0.198 38.791 39.000 -0.017 0.000 1.291 14 F HN 0.310 nan 8.300 nan 0.000 0.496 15 I N 2.023 122.463 120.570 -0.217 0.000 3.074 15 I HA 0.560 4.730 4.170 0.000 0.000 0.310 15 I C -1.153 174.810 176.117 -0.257 0.000 1.153 15 I CA -1.182 59.987 61.300 -0.218 0.000 0.993 15 I CB 2.182 40.108 38.000 -0.124 0.000 1.237 15 I HN 0.356 nan 8.210 nan 0.000 0.443 16 Q N 1.127 120.801 119.800 -0.211 0.000 2.199 16 Q HA 0.370 4.710 4.340 0.000 0.000 0.232 16 Q C 1.145 177.057 176.000 -0.147 0.000 0.969 16 Q CA -0.092 55.597 55.803 -0.190 0.000 0.925 16 Q CB 1.690 30.313 28.738 -0.191 0.000 1.198 16 Q HN 0.938 nan 8.270 nan 0.000 0.494 17 G N 0.605 109.321 108.800 -0.140 0.000 2.440 17 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 17 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 17 G C 0.679 175.518 174.900 -0.102 0.000 1.154 17 G CA 0.850 45.887 45.100 -0.106 0.000 0.767 17 G HN 0.586 nan 8.290 nan 0.000 0.552 18 D N 0.270 120.579 120.400 -0.152 0.000 2.117 18 D HA -0.086 4.554 4.640 0.000 0.000 0.197 18 D C 2.331 178.575 176.300 -0.093 0.000 0.987 18 D CA 1.304 55.228 54.000 -0.127 0.000 0.829 18 D CB -0.150 40.540 40.800 -0.182 0.000 0.961 18 D HN 0.408 nan 8.370 nan 0.000 0.460 19 E N 0.790 120.928 120.200 -0.103 0.000 2.150 19 E HA -0.060 4.291 4.350 0.000 0.000 0.193 19 E C 1.847 178.402 176.600 -0.075 0.000 0.985 19 E CA 1.199 57.551 56.400 -0.081 0.000 0.814 19 E CB -0.192 29.455 29.700 -0.087 0.000 0.752 19 E HN 0.154 nan 8.360 nan 0.000 0.466 20 A N 0.668 123.463 122.820 -0.043 0.000 1.873 20 A HA -0.122 4.199 4.320 0.000 0.000 0.215 20 A C 2.305 179.927 177.584 0.064 0.000 1.186 20 A CA 1.458 53.532 52.037 0.063 0.000 0.616 20 A CB -0.724 18.327 19.000 0.086 0.000 0.823 20 A HN 0.347 nan 8.150 nan 0.000 0.442 21 I N -0.096 120.477 120.570 0.004 0.000 2.118 21 I HA -0.356 3.814 4.170 0.000 0.000 0.241 21 I C 3.027 179.142 176.117 -0.003 0.000 1.070 21 I CA 1.350 62.651 61.300 0.000 0.000 1.327 21 I CB -0.508 37.499 38.000 0.012 0.000 1.034 21 I HN 0.377 nan 8.210 nan 0.000 0.405 22 A N 0.816 123.623 122.820 -0.021 0.000 1.883 22 A HA -0.229 4.091 4.320 0.000 0.000 0.217 22 A C 2.414 179.950 177.584 -0.080 0.000 1.186 22 A CA 1.725 53.755 52.037 -0.013 0.000 0.624 22 A CB -0.662 18.347 19.000 0.015 0.000 0.822 22 A HN 0.340 nan 8.150 nan 0.000 0.444 23 R N -0.686 119.658 120.500 -0.259 0.000 2.081 23 R HA -0.087 4.253 4.340 0.000 0.000 0.235 23 R C 2.521 178.719 176.300 -0.170 0.000 1.131 23 R CA 1.211 56.965 56.100 -0.576 0.000 0.960 23 R CB -0.507 29.347 30.300 -0.743 0.000 0.856 23 R HN 0.529 nan 8.270 nan 0.000 0.436 24 A N 1.422 124.138 122.820 -0.173 0.000 1.877 24 A HA -0.130 4.190 4.320 0.000 0.000 0.216 24 A C 2.414 179.862 177.584 -0.227 0.000 1.186 24 A CA 1.726 53.493 52.037 -0.449 0.000 0.620 24 A CB -0.703 17.847 19.000 -0.750 0.000 0.822 24 A HN 0.398 nan 8.150 nan 0.000 0.443 25 A N -0.032 122.736 122.820 -0.087 0.000 1.883 25 A HA -0.140 4.180 4.320 0.000 0.000 0.217 25 A C 2.158 179.586 177.584 -0.260 0.000 1.186 25 A CA 1.688 53.654 52.037 -0.118 0.000 0.624 25 A CB -0.663 18.437 19.000 0.166 0.000 0.822 25 A HN 0.508 nan 8.150 nan 0.000 0.444 26 I N -0.633 119.913 120.570 -0.039 0.000 2.226 26 I HA -0.242 3.928 4.170 0.000 0.000 0.245 26 I C 2.352 178.537 176.117 0.114 0.000 1.100 26 I CA 1.109 62.464 61.300 0.091 0.000 1.374 26 I CB -0.304 37.879 38.000 0.305 0.000 1.057 26 I HN 0.283 nan 8.210 nan 0.000 0.413 27 L N 0.477 121.724 121.223 0.040 0.000 2.131 27 L HA -0.162 4.178 4.340 0.000 0.000 0.210 27 L C 2.622 179.448 176.870 -0.073 0.000 1.092 27 L CA 1.128 55.927 54.840 -0.069 0.000 0.759 27 L CB -0.523 41.465 42.059 -0.120 0.000 0.903 27 L HN 0.221 nan 8.230 nan 0.000 0.435 28 A N -0.768 121.942 122.820 -0.183 0.000 2.167 28 A HA 0.211 4.531 4.320 0.000 0.000 0.214 28 A C 1.742 179.168 177.584 -0.264 0.000 1.151 28 A CA 0.990 52.879 52.037 -0.245 0.000 0.735 28 A CB -0.351 18.416 19.000 -0.390 0.000 0.802 28 A HN 0.527 nan 8.150 nan 0.000 0.467 29 G N -2.269 106.398 108.800 -0.221 0.000 2.168 29 G HA2 -0.199 3.762 3.960 0.000 0.000 0.197 29 G HA3 -0.199 3.762 3.960 0.000 0.000 0.197 29 G C 0.303 175.103 174.900 -0.167 0.000 0.997 29 G CA -0.054 44.970 45.100 -0.128 0.000 0.658 29 G HN 1.013 nan 8.290 nan 0.000 0.513 30 C N 1.617 120.717 119.300 -0.333 0.000 2.633 30 C HA 0.608 5.068 4.460 0.000 0.000 0.415 30 C C 1.532 176.526 174.990 0.006 0.000 1.393 30 C CA 0.209 59.124 59.018 -0.171 0.000 1.700 30 C CB -0.125 27.487 27.740 -0.213 0.000 2.541 30 C HN 0.431 nan 8.230 nan 0.000 0.603 31 R N 3.628 124.184 120.500 0.093 0.000 2.549 31 R HA 0.244 4.584 4.340 0.000 0.000 0.344 31 R C -0.760 175.662 176.300 0.204 0.000 0.979 31 R CA 0.069 56.238 56.100 0.114 0.000 1.140 31 R CB 0.128 30.479 30.300 0.084 0.000 1.377 31 R HN 0.742 nan 8.270 nan 0.000 0.541 32 F N 0.644 120.652 119.950 0.097 0.000 2.557 32 F HA 0.437 4.964 4.527 0.000 0.000 0.316 32 F C -1.611 174.296 175.800 0.179 0.000 1.141 32 F CA -1.319 56.749 58.000 0.114 0.000 0.922 32 F CB 1.633 40.682 39.000 0.082 0.000 1.194 32 F HN -0.068 nan 8.300 nan 0.000 0.443 33 Y N 4.813 124.778 120.300 -0.558 0.000 2.421 33 Y HA 0.780 5.330 4.550 0.000 0.000 0.339 33 Y C -1.585 174.048 175.900 -0.444 0.000 0.996 33 Y CA -0.744 57.187 58.100 -0.283 0.000 1.046 33 Y CB 1.693 40.049 38.460 -0.174 0.000 1.226 33 Y HN 0.823 nan 8.280 nan 0.000 0.445 34 A N 3.936 126.432 122.820 -0.539 0.000 2.356 34 A HA 0.957 5.277 4.320 0.000 0.000 0.310 34 A C -0.480 176.911 177.584 -0.321 0.000 1.075 34 A CA 0.004 51.885 52.037 -0.261 0.000 0.746 34 A CB 1.148 20.174 19.000 0.043 0.000 1.221 34 A HN 1.412 nan 8.150 nan 0.000 0.443 35 G N 0.072 108.887 108.800 0.024 0.000 2.342 35 G HA2 0.572 4.533 3.960 0.000 0.000 0.297 35 G HA3 0.572 4.533 3.960 0.000 0.000 0.297 35 G C -1.322 173.763 174.900 0.308 0.000 1.313 35 G CA 0.005 45.198 45.100 0.156 0.000 0.830 35 G HN 1.721 nan 8.290 nan 0.000 0.506 36 Y N -1.388 119.001 120.300 0.148 0.000 2.570 36 Y HA 0.810 5.360 4.550 0.000 0.000 0.345 36 Y C -2.654 173.089 175.900 -0.261 0.000 1.014 36 Y CA -2.946 55.063 58.100 -0.152 0.000 1.063 36 Y CB 1.609 40.014 38.460 -0.091 0.000 1.272 36 Y HN 0.416 nan 8.280 nan 0.000 0.477 37 P HA -0.011 nan 4.420 nan 0.000 0.261 37 P C 0.051 177.301 177.300 -0.083 0.000 1.173 37 P CA 0.636 63.552 63.100 -0.306 0.000 0.760 37 P CB 0.258 31.758 31.700 -0.333 0.000 0.783 38 I N -0.747 119.832 120.570 0.015 0.000 3.658 38 I HA 0.234 4.404 4.170 0.000 0.000 0.328 38 I C 0.320 176.464 176.117 0.046 0.000 1.567 38 I CA -0.436 60.884 61.300 0.035 0.000 1.078 38 I CB 0.430 38.470 38.000 0.067 0.000 1.267 38 I HN 0.150 nan 8.210 nan 0.000 0.495 39 T N 2.549 117.123 114.554 0.034 0.000 2.907 39 T HA 0.357 4.707 4.350 0.000 0.000 0.298 39 T C -0.594 174.121 174.700 0.025 0.000 1.017 39 T CA -0.882 61.247 62.100 0.050 0.000 1.118 39 T CB 0.916 69.811 68.868 0.045 0.000 0.948 39 T HN 0.313 nan 8.240 nan 0.000 0.531 40 P HA 0.220 nan 4.420 nan 0.000 0.240 40 P C 1.276 178.635 177.300 0.099 0.000 1.190 40 P CA 0.204 63.328 63.100 0.040 0.000 0.781 40 P CB -0.078 31.603 31.700 -0.033 0.000 0.931 41 A N -0.251 122.620 122.820 0.085 0.000 1.940 41 A HA -0.024 4.296 4.320 0.000 0.000 0.219 41 A C 1.426 179.126 177.584 0.194 0.000 1.176 41 A CA 1.307 53.416 52.037 0.119 0.000 0.631 41 A CB -0.651 18.388 19.000 0.065 0.000 0.814 41 A HN 0.348 nan 8.150 nan 0.000 0.446 42 S N -1.759 114.026 115.700 0.142 0.000 2.541 42 S HA 0.466 4.937 4.470 0.000 0.000 0.271 42 S C -0.581 174.056 174.600 0.062 0.000 1.133 42 S CA -0.633 57.614 58.200 0.077 0.000 0.876 42 S CB 1.218 64.454 63.200 0.061 0.000 1.105 42 S HN 0.255 nan 8.310 nan 0.000 0.470 43 E N 2.401 122.589 120.200 -0.020 0.000 2.465 43 E HA 0.162 4.513 4.350 0.000 0.000 0.195 43 E C 1.253 177.839 176.600 -0.022 0.000 1.028 43 E CA -0.058 56.336 56.400 -0.011 0.000 0.899 43 E CB 0.014 29.676 29.700 -0.065 0.000 1.032 43 E HN 0.676 nan 8.360 nan 0.000 0.468 44 I N 0.028 120.596 120.570 -0.003 0.000 2.315 44 I HA -0.225 3.945 4.170 0.000 0.000 0.248 44 I C 2.038 178.079 176.117 -0.126 0.000 1.117 44 I CA 0.759 62.028 61.300 -0.051 0.000 1.404 44 I CB -0.011 37.995 38.000 0.010 0.000 1.071 44 I HN 0.002 nan 8.210 nan 0.000 0.419 45 F N 1.867 121.750 119.950 -0.110 0.000 2.069 45 F HA -0.305 4.222 4.527 0.000 0.000 0.298 45 F C 2.571 178.253 175.800 -0.195 0.000 1.113 45 F CA 2.353 60.271 58.000 -0.136 0.000 1.214 45 F CB -0.471 38.545 39.000 0.027 0.000 0.978 45 F HN -0.030 nan 8.300 nan 0.000 0.474 46 E N 0.627 120.883 120.200 0.094 0.000 2.110 46 E HA -0.002 4.349 4.350 0.000 0.000 0.193 46 E C 1.394 177.848 176.600 -0.245 0.000 0.988 46 E CA 0.467 56.858 56.400 -0.016 0.000 0.804 46 E CB -1.164 28.552 29.700 0.027 0.000 0.745 46 E HN 0.572 nan 8.360 nan 0.000 0.458 50 L N -0.034 121.030 121.223 -0.265 0.000 2.044 50 L HA 0.225 4.565 4.340 0.000 0.000 0.205 50 L C 0.956 177.787 176.870 -0.064 0.000 1.075 50 L CA 1.721 56.436 54.840 -0.209 0.000 0.747 50 L CB -0.509 41.331 42.059 -0.365 0.000 0.903 50 L HN 0.403 nan 8.230 nan 0.000 0.435 54 L N 0.747 121.980 121.223 0.017 0.000 2.492 54 L HA 0.072 4.412 4.340 0.000 0.000 0.223 54 L C 1.343 178.177 176.870 -0.059 0.000 1.132 54 L CA 0.980 55.817 54.840 -0.006 0.000 0.850 54 L CB 0.163 42.243 42.059 0.035 0.000 0.966 54 L HN 0.007 nan 8.230 nan 0.000 0.454 55 V N -5.595 114.289 119.914 -0.051 0.000 3.176 55 V HA 0.274 4.394 4.120 0.000 0.000 0.332 55 V C -0.130 175.919 176.094 -0.075 0.000 1.414 55 V CA -0.495 61.739 62.300 -0.110 0.000 1.133 55 V CB -0.059 31.697 31.823 -0.111 0.000 1.088 55 V HN 0.342 nan 8.190 nan 0.000 0.473 56 D N 0.395 120.769 120.400 -0.043 0.000 2.775 56 D HA -0.111 4.529 4.640 0.000 0.000 0.235 56 D C 0.607 176.908 176.300 0.001 0.000 1.120 56 D CA 1.339 55.325 54.000 -0.023 0.000 0.708 56 D CB -1.197 39.582 40.800 -0.035 0.000 1.084 56 D HN 0.845 nan 8.370 nan 0.000 0.434 57 G N -1.327 107.478 108.800 0.008 0.000 2.932 57 G HA2 0.726 4.686 3.960 0.000 0.000 0.283 57 G HA3 0.726 4.686 3.960 0.000 0.000 0.283 57 G C -0.667 174.238 174.900 0.009 0.000 1.336 57 G CA -0.516 44.601 45.100 0.028 0.000 1.056 57 G HN 0.134 nan 8.290 nan 0.000 0.522 58 V N -0.373 119.532 119.914 -0.015 0.000 2.638 58 V HA 0.522 4.643 4.120 0.000 0.000 0.306 58 V C -0.692 175.273 176.094 -0.215 0.000 1.052 58 V CA -0.591 61.661 62.300 -0.080 0.000 0.885 58 V CB 1.923 33.742 31.823 -0.007 0.000 0.999 58 V HN 0.535 nan 8.190 nan 0.000 0.424 59 V N 5.779 125.580 119.914 -0.189 0.000 2.409 59 V HA 0.529 4.650 4.120 0.000 0.000 0.291 59 V C -0.540 175.469 176.094 -0.141 0.000 1.020 59 V CA -0.547 61.629 62.300 -0.206 0.000 0.848 59 V CB 1.746 33.410 31.823 -0.265 0.000 0.990 59 V HN 0.569 nan 8.190 nan 0.000 0.430 60 I N 4.411 124.885 120.570 -0.161 0.000 2.377 60 I HA 0.469 4.640 4.170 0.000 0.000 0.293 60 I C 0.157 176.348 176.117 0.124 0.000 0.987 60 I CA -0.178 61.112 61.300 -0.018 0.000 1.185 60 I CB 1.574 39.567 38.000 -0.011 0.000 1.341 60 I HN 0.765 nan 8.210 nan 0.000 0.455 64 D N 1.837 122.246 120.400 0.014 0.000 2.458 64 D HA 0.022 4.662 4.640 0.000 0.000 0.243 64 D C 0.645 176.957 176.300 0.020 0.000 1.146 64 D CA 0.615 54.624 54.000 0.015 0.000 0.877 64 D CB 1.256 42.065 40.800 0.015 0.000 1.176 64 D HN 0.044 nan 8.370 nan 0.000 0.461 65 E N 2.678 122.888 120.200 0.018 0.000 2.072 65 E HA -0.073 4.277 4.350 0.000 0.000 0.191 65 E C 1.922 178.531 176.600 0.015 0.000 0.985 65 E CA 0.658 57.070 56.400 0.021 0.000 0.801 65 E CB 0.024 29.738 29.700 0.023 0.000 0.750 65 E HN 0.587 nan 8.360 nan 0.000 0.452 66 I N 0.796 121.370 120.570 0.007 0.000 2.208 66 I HA -0.331 3.839 4.170 0.000 0.000 0.245 66 I C 2.293 178.421 176.117 0.018 0.000 1.097 66 I CA 1.188 62.490 61.300 0.004 0.000 1.363 66 I CB -0.351 37.648 38.000 -0.002 0.000 1.051 66 I HN 0.138 nan 8.210 nan 0.000 0.413 67 A N -0.091 122.744 122.820 0.026 0.000 1.898 67 A HA -0.167 4.153 4.320 0.000 0.000 0.216 67 A C 2.480 180.099 177.584 0.058 0.000 1.181 67 A CA 2.006 54.068 52.037 0.040 0.000 0.620 67 A CB -0.612 18.412 19.000 0.041 0.000 0.819 67 A HN 0.380 nan 8.150 nan 0.000 0.442 68 S N -0.474 115.257 115.700 0.052 0.000 2.368 68 S HA -0.132 4.338 4.470 0.000 0.000 0.224 68 S C 1.873 176.512 174.600 0.065 0.000 1.029 68 S CA 1.392 59.628 58.200 0.060 0.000 0.988 68 S CB -0.387 62.831 63.200 0.029 0.000 0.838 68 S HN 0.563 nan 8.310 nan 0.000 0.462 69 I N 2.113 122.708 120.570 0.042 0.000 2.252 69 I HA -0.055 4.115 4.170 0.000 0.000 0.245 69 I C 2.255 178.401 176.117 0.048 0.000 1.102 69 I CA 1.158 62.481 61.300 0.038 0.000 1.385 69 I CB -0.859 37.150 38.000 0.015 0.000 1.064 69 I HN 0.183 nan 8.210 nan 0.000 0.414 70 A N 0.599 123.446 122.820 0.046 0.000 1.940 70 A HA -0.118 4.202 4.320 0.000 0.000 0.219 70 A C 2.500 180.117 177.584 0.055 0.000 1.176 70 A CA 1.960 54.026 52.037 0.048 0.000 0.631 70 A CB -1.348 17.674 19.000 0.037 0.000 0.814 70 A HN 0.564 nan 8.150 nan 0.000 0.446 71 A N -0.244 122.625 122.820 0.082 0.000 1.898 71 A HA 0.197 4.517 4.320 0.000 0.000 0.216 71 A C 2.494 180.093 177.584 0.025 0.000 1.181 71 A CA 1.971 54.073 52.037 0.108 0.000 0.620 71 A CB -0.963 18.179 19.000 0.237 0.000 0.819 71 A HN 1.050 nan 8.150 nan 0.000 0.442 72 A N -0.088 122.803 122.820 0.117 0.000 1.930 72 A HA -0.047 4.274 4.320 0.000 0.000 0.217 72 A C 2.091 179.631 177.584 -0.074 0.000 1.175 72 A CA 1.413 53.480 52.037 0.049 0.000 0.627 72 A CB -0.595 18.494 19.000 0.147 0.000 0.815 72 A HN 0.496 nan 8.150 nan 0.000 0.443 73 I N -0.282 120.288 120.570 -0.000 0.000 2.163 73 I HA -0.231 3.939 4.170 0.000 0.000 0.243 73 I C 2.716 178.909 176.117 0.126 0.000 1.085 73 I CA 1.285 62.620 61.300 0.058 0.000 1.347 73 I CB -0.629 37.452 38.000 0.134 0.000 1.044 73 I HN 0.394 nan 8.210 nan 0.000 0.408 74 G N 0.290 109.128 108.800 0.063 0.000 2.418 74 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 74 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 74 G C 1.872 176.740 174.900 -0.052 0.000 1.158 74 G CA 0.799 45.933 45.100 0.058 0.000 0.771 74 G HN 0.492 nan 8.290 nan 0.000 0.545 75 A N 0.677 123.312 122.820 -0.307 0.000 1.883 75 A HA -0.081 4.239 4.320 0.000 0.000 0.217 75 A C 2.652 180.088 177.584 -0.246 0.000 1.186 75 A CA 2.485 54.233 52.037 -0.482 0.000 0.624 75 A CB -0.946 17.220 19.000 -1.391 0.000 0.822 75 A HN 0.453 nan 8.150 nan 0.000 0.444 76 S N -1.577 113.998 115.700 -0.207 0.000 2.356 76 S HA -0.222 4.248 4.470 0.000 0.000 0.223 76 S C 1.752 176.246 174.600 -0.176 0.000 1.032 76 S CA 1.602 59.686 58.200 -0.194 0.000 1.005 76 S CB -0.542 62.492 63.200 -0.276 0.000 0.867 76 S HN 0.705 nan 8.310 nan 0.000 0.449 77 W N 1.399 122.658 121.300 -0.068 0.000 2.374 77 W HA 0.066 4.726 4.660 0.000 0.000 0.288 77 W C 2.542 179.033 176.519 -0.047 0.000 1.218 77 W CA 0.540 57.857 57.345 -0.047 0.000 1.245 77 W CB -0.303 29.130 29.460 -0.045 0.000 1.126 77 W HN 0.389 nan 8.180 nan 0.000 0.545 78 A N -0.275 122.633 122.820 0.147 0.000 2.235 78 A HA 0.374 4.694 4.320 0.000 0.000 0.208 78 A C 1.750 179.353 177.584 0.033 0.000 1.172 78 A CA 1.183 53.262 52.037 0.070 0.000 0.786 78 A CB -0.848 18.162 19.000 0.016 0.000 0.804 78 A HN 0.580 nan 8.150 nan 0.000 0.479 79 G N -2.681 106.125 108.800 0.009 0.000 2.184 79 G HA2 0.182 4.143 3.960 0.000 0.000 0.206 79 G HA3 0.182 4.143 3.960 0.000 0.000 0.206 79 G C 0.311 175.204 174.900 -0.012 0.000 0.995 79 G CA 0.070 45.168 45.100 -0.003 0.000 0.651 79 G HN 1.460 nan 8.290 nan 0.000 0.511 80 A N 0.228 123.032 122.820 -0.026 0.000 2.302 80 A HA 0.714 5.034 4.320 0.000 0.000 0.285 80 A C 0.440 178.039 177.584 0.025 0.000 1.105 80 A CA -0.248 51.795 52.037 0.009 0.000 0.816 80 A CB 0.560 19.566 19.000 0.010 0.000 1.067 80 A HN 0.267 nan 8.150 nan 0.000 0.489 81 K N 0.959 121.403 120.400 0.074 0.000 2.316 81 K HA 0.480 4.800 4.320 0.000 0.000 0.289 81 K C -0.006 176.740 176.600 0.243 0.000 1.070 81 K CA 0.135 56.506 56.287 0.140 0.000 0.928 81 K CB 1.103 33.657 32.500 0.090 0.000 1.039 81 K HN 0.753 nan 8.250 nan 0.000 0.480 85 A N 1.786 124.532 122.820 -0.123 0.000 2.398 85 A HA 0.841 5.161 4.320 0.000 0.000 0.301 85 A C -0.177 177.453 177.584 0.077 0.000 1.041 85 A CA -0.317 51.756 52.037 0.059 0.000 0.711 85 A CB 1.992 21.126 19.000 0.223 0.000 1.240 85 A HN 1.022 nan 8.150 nan 0.000 0.420 86 T N 0.101 114.706 114.554 0.086 0.000 2.865 86 T HA 0.791 5.141 4.350 0.000 0.000 0.294 86 T C -0.785 173.960 174.700 0.076 0.000 1.119 86 T CA -0.252 61.904 62.100 0.093 0.000 1.007 86 T CB 1.714 70.658 68.868 0.128 0.000 1.225 86 T HN 1.146 nan 8.240 nan 0.000 0.515 87 S N -0.076 115.667 115.700 0.073 0.000 2.540 87 S HA 0.658 5.129 4.470 0.000 0.000 0.275 87 S C 0.704 175.338 174.600 0.057 0.000 1.123 87 S CA 0.583 58.814 58.200 0.052 0.000 0.907 87 S CB 0.817 64.045 63.200 0.046 0.000 1.081 87 S HN 1.639 nan 8.310 nan 0.000 0.476 88 G N 5.302 114.130 108.800 0.045 0.000 2.672 88 G HA2 -0.282 3.678 3.960 0.000 0.000 0.332 88 G HA3 -0.282 3.678 3.960 0.000 0.000 0.332 88 G C -1.563 173.381 174.900 0.073 0.000 1.213 88 G CA 0.771 45.900 45.100 0.047 0.000 0.980 88 G HN 0.647 nan 8.290 nan 0.000 0.548 89 P HA 0.114 nan 4.420 nan 0.000 0.222 89 P C 1.982 179.327 177.300 0.075 0.000 1.153 89 P CA 1.974 65.111 63.100 0.061 0.000 0.798 89 P CB -0.655 31.067 31.700 0.036 0.000 0.796 90 G N -0.375 108.473 108.800 0.080 0.000 2.469 90 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 90 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 90 G C 1.357 176.322 174.900 0.108 0.000 1.136 90 G CA 0.398 45.544 45.100 0.078 0.000 0.759 90 G HN 0.187 nan 8.290 nan 0.000 0.562 91 F N 2.916 122.861 119.950 -0.008 0.000 2.102 91 F HA -0.158 4.370 4.527 0.000 0.000 0.298 91 F C 3.022 178.810 175.800 -0.019 0.000 1.105 91 F CA 1.817 59.807 58.000 -0.017 0.000 1.239 91 F CB -0.501 38.485 39.000 -0.023 0.000 0.991 91 F HN 0.260 nan 8.300 nan 0.000 0.474 92 S N 0.774 116.447 115.700 -0.044 0.000 2.399 92 S HA -0.122 4.348 4.470 0.000 0.000 0.231 92 S C 1.267 175.782 174.600 -0.143 0.000 1.022 92 S CA 0.601 58.718 58.200 -0.138 0.000 0.983 92 S CB -1.193 61.998 63.200 -0.015 0.000 0.803 92 S HN 0.298 nan 8.310 nan 0.000 0.480 96 E N 0.774 120.904 120.200 -0.117 0.000 2.076 96 E HA -0.044 4.306 4.350 0.000 0.000 0.190 96 E C 1.662 178.232 176.600 -0.049 0.000 0.979 96 E CA 1.030 57.390 56.400 -0.068 0.000 0.807 96 E CB -0.094 29.577 29.700 -0.049 0.000 0.761 96 E HN 0.702 nan 8.360 nan 0.000 0.454 97 N N 0.224 118.893 118.700 -0.051 0.000 2.223 97 N HA -0.097 4.644 4.740 0.000 0.000 0.185 97 N C 0.867 176.366 175.510 -0.018 0.000 1.016 97 N CA 0.153 53.188 53.050 -0.024 0.000 0.863 97 N CB 0.002 38.478 38.487 -0.019 0.000 0.983 97 N HN 0.111 nan 8.380 nan 0.000 0.429 105 E N 2.339 122.640 120.200 0.169 0.000 2.252 105 E HA -0.145 4.205 4.350 0.000 0.000 0.218 105 E C -0.555 176.001 176.600 -0.074 0.000 1.253 105 E CA 0.785 57.231 56.400 0.077 0.000 0.705 105 E CB -1.570 28.182 29.700 0.087 0.000 1.172 105 E HN 0.491 nan 8.360 nan 0.000 0.369 106 T N 0.586 115.077 114.554 -0.106 0.000 2.733 106 T HA 0.402 4.752 4.350 0.000 0.000 0.294 106 T C -2.543 171.997 174.700 -0.266 0.000 0.956 106 T CA -2.273 59.578 62.100 -0.415 0.000 0.987 106 T CB 0.970 69.620 68.868 -0.364 0.000 0.920 106 T HN -0.148 nan 8.240 nan 0.000 0.470 107 P HA 0.336 nan 4.420 nan 0.000 0.270 107 P C -0.920 176.300 177.300 -0.132 0.000 1.242 107 P CA -0.187 62.816 63.100 -0.162 0.000 0.768 107 P CB 0.829 32.447 31.700 -0.137 0.000 0.820 108 V N 4.785 124.644 119.914 -0.092 0.000 3.077 108 V HA 0.334 4.454 4.120 0.000 0.000 0.299 108 V C -1.300 174.720 176.094 -0.123 0.000 1.276 108 V CA -0.850 61.408 62.300 -0.071 0.000 0.993 108 V CB 2.776 34.569 31.823 -0.049 0.000 1.076 108 V HN 0.085 nan 8.190 nan 0.000 0.434 109 V N 7.059 126.857 119.914 -0.192 0.000 2.370 109 V HA 0.563 4.683 4.120 0.000 0.000 0.279 109 V C -0.367 175.652 176.094 -0.126 0.000 1.029 109 V CA -0.321 61.802 62.300 -0.295 0.000 0.870 109 V CB 1.384 32.753 31.823 -0.757 0.000 0.984 109 V HN 0.655 nan 8.190 nan 0.000 0.451 110 I N 5.453 125.983 120.570 -0.067 0.000 2.355 110 I HA 0.338 4.508 4.170 0.000 0.000 0.288 110 I C -0.079 176.028 176.117 -0.016 0.000 0.999 110 I CA -0.265 61.040 61.300 0.008 0.000 1.163 110 I CB 1.845 39.915 38.000 0.117 0.000 1.316 110 I HN 0.286 nan 8.210 nan 0.000 0.454 111 V N 5.062 124.976 119.914 0.000 0.000 2.408 111 V HA 0.190 4.310 4.120 0.000 0.000 0.267 111 V C -0.166 175.910 176.094 -0.030 0.000 1.047 111 V CA -0.301 61.993 62.300 -0.010 0.000 0.937 111 V CB 1.063 32.917 31.823 0.051 0.000 0.999 111 V HN 0.625 nan 8.190 nan 0.000 0.472 112 D N 4.626 124.943 120.400 -0.139 0.000 2.349 112 D HA 0.341 4.982 4.640 0.000 0.000 0.232 112 D C -0.501 175.720 176.300 -0.131 0.000 1.071 112 D CA -0.258 53.616 54.000 -0.211 0.000 0.832 112 D CB 1.769 42.180 40.800 -0.649 0.000 1.086 112 D HN 0.269 nan 8.370 nan 0.000 0.504 113 V N 4.371 124.254 119.914 -0.051 0.000 2.368 113 V HA 0.661 4.781 4.120 0.000 0.000 0.266 113 V C 0.794 176.874 176.094 -0.024 0.000 1.045 113 V CA 0.826 63.112 62.300 -0.023 0.000 0.899 113 V CB -0.590 31.244 31.823 0.018 0.000 1.006 113 V HN 0.995 nan 8.190 nan 0.000 0.470 142 H N -2.178 116.901 119.070 0.016 0.000 2.981 142 H HA 0.760 5.316 4.556 0.000 0.000 0.327 142 H C -1.228 174.104 175.328 0.006 0.000 1.342 142 H CA -0.829 55.228 56.048 0.015 0.000 1.123 142 H CB 1.225 31.009 29.762 0.036 0.000 1.851 142 H HN -0.077 nan 8.280 nan 0.000 0.531 143 S N 1.126 116.905 115.700 0.132 0.000 2.327 143 S HA 0.306 4.776 4.470 0.000 0.000 0.203 143 S C -0.819 173.867 174.600 0.144 0.000 1.326 143 S CA -0.589 57.647 58.200 0.061 0.000 1.248 143 S CB -0.476 62.723 63.200 -0.002 0.000 1.199 143 S HN 0.402 nan 8.310 nan 0.000 0.422 144 L N 1.255 122.687 121.223 0.349 0.000 2.334 144 L HA 0.598 4.938 4.340 0.000 0.000 0.275 144 L C -0.025 176.930 176.870 0.141 0.000 1.036 144 L CA -0.925 54.028 54.840 0.188 0.000 0.807 144 L CB 1.090 43.216 42.059 0.112 0.000 1.231 144 L HN 0.284 nan 8.230 nan 0.000 0.438 145 I N 2.381 122.978 120.570 0.045 0.000 2.471 145 I HA 0.188 4.359 4.170 0.000 0.000 0.286 145 I C -0.526 175.599 176.117 0.013 0.000 1.079 145 I CA -0.093 61.212 61.300 0.008 0.000 1.398 145 I CB 0.871 38.855 38.000 -0.027 0.000 1.403 145 I HN 0.187 nan 8.210 nan 0.000 0.530 146 V N 7.654 127.576 119.914 0.012 0.000 2.623 146 V HA 0.422 4.542 4.120 0.000 0.000 0.304 146 V C -0.467 175.611 176.094 -0.026 0.000 1.054 146 V CA -0.585 61.713 62.300 -0.004 0.000 0.882 146 V CB 1.932 33.774 31.823 0.033 0.000 1.002 146 V HN 0.388 nan 8.190 nan 0.000 0.424 147 L N 3.130 124.335 121.223 -0.030 0.000 2.346 147 L HA 0.682 5.022 4.340 0.000 0.000 0.276 147 L C 0.275 177.221 176.870 0.125 0.000 1.006 147 L CA 0.068 54.901 54.840 -0.012 0.000 0.817 147 L CB 2.202 44.217 42.059 -0.074 0.000 1.272 147 L HN 0.592 nan 8.230 nan 0.000 0.421 148 S N 3.398 119.238 115.700 0.233 0.000 2.542 148 S HA 0.448 4.918 4.470 0.000 0.000 0.245 148 S C -2.491 172.260 174.600 0.251 0.000 1.325 148 S CA -0.968 57.346 58.200 0.188 0.000 1.176 148 S CB 0.761 64.024 63.200 0.105 0.000 1.045 148 S HN 0.352 nan 8.310 nan 0.000 0.481 149 P HA 0.239 nan 4.420 nan 0.000 0.275 149 P C 0.319 177.540 177.300 -0.132 0.000 1.228 149 P CA -0.324 62.630 63.100 -0.244 0.000 0.786 149 P CB 1.264 32.766 31.700 -0.331 0.000 0.927 150 S N -0.046 115.556 115.700 -0.164 0.000 2.559 150 S HA 0.146 4.616 4.470 0.000 0.000 0.226 150 S C 0.735 175.283 174.600 -0.086 0.000 1.030 150 S CA 0.155 58.307 58.200 -0.080 0.000 0.956 150 S CB -0.402 62.776 63.200 -0.036 0.000 0.900 150 S HN 0.661 nan 8.310 nan 0.000 0.510 151 T N -1.781 112.692 114.554 -0.135 0.000 2.907 151 T HA 0.639 4.989 4.350 0.000 0.000 0.290 151 T C 1.022 175.653 174.700 -0.114 0.000 1.066 151 T CA -0.376 61.664 62.100 -0.100 0.000 1.012 151 T CB 1.311 70.130 68.868 -0.081 0.000 1.184 151 T HN -0.141 nan 8.240 nan 0.000 0.522 152 V N 1.030 120.901 119.914 -0.072 0.000 2.343 152 V HA -0.135 3.985 4.120 0.000 0.000 0.247 152 V C 2.977 179.050 176.094 -0.034 0.000 1.051 152 V CA 2.272 64.538 62.300 -0.057 0.000 1.036 152 V CB -1.048 30.743 31.823 -0.053 0.000 0.654 152 V HN 0.981 nan 8.190 nan 0.000 0.451 153 Q N 0.693 120.472 119.800 -0.035 0.000 2.096 153 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 153 Q C 2.094 178.082 176.000 -0.021 0.000 0.982 153 Q CA 2.225 58.027 55.803 -0.002 0.000 0.850 153 Q CB -0.327 28.408 28.738 -0.004 0.000 0.901 153 Q HN 0.712 nan 8.270 nan 0.000 0.422 154 E N -0.663 119.415 120.200 -0.203 0.000 2.106 154 E HA -0.130 4.220 4.350 0.000 0.000 0.192 154 E C 1.901 178.217 176.600 -0.474 0.000 0.984 154 E CA 0.689 56.739 56.400 -0.584 0.000 0.806 154 E CB -0.214 28.898 29.700 -0.981 0.000 0.750 154 E HN 0.497 nan 8.360 nan 0.000 0.458 155 A N 1.181 123.865 122.820 -0.227 0.000 1.908 155 A HA -0.225 4.095 4.320 0.000 0.000 0.218 155 A C 1.956 179.552 177.584 0.019 0.000 1.181 155 A CA 1.267 53.254 52.037 -0.083 0.000 0.627 155 A CB -0.753 18.215 19.000 -0.053 0.000 0.818 155 A HN 0.308 nan 8.150 nan 0.000 0.445 156 F N 1.114 121.024 119.950 -0.067 0.000 2.031 156 F HA -0.191 4.336 4.527 0.000 0.000 0.295 156 F C 2.005 177.836 175.800 0.051 0.000 1.133 156 F CA 2.346 60.332 58.000 -0.024 0.000 1.188 156 F CB -0.245 38.729 39.000 -0.045 0.000 0.974 156 F HN 0.244 nan 8.300 nan 0.000 0.473 157 D N -0.241 120.292 120.400 0.222 0.000 2.144 157 D HA -0.163 4.477 4.640 0.000 0.000 0.200 157 D C 2.258 178.731 176.300 0.288 0.000 0.978 157 D CA 1.234 55.379 54.000 0.241 0.000 0.833 157 D CB -0.492 40.510 40.800 0.337 0.000 0.961 157 D HN 0.233 nan 8.370 nan 0.000 0.470 158 F N 1.265 121.215 119.950 -0.000 0.000 2.293 158 F HA -0.051 4.476 4.527 0.000 0.000 0.300 158 F C 2.568 178.345 175.800 -0.039 0.000 1.086 158 F CA 0.605 58.598 58.000 -0.012 0.000 1.375 158 F CB -1.173 37.824 39.000 -0.005 0.000 1.045 158 F HN -0.098 nan 8.300 nan 0.000 0.516 159 T N 0.639 115.262 114.554 0.114 0.000 2.737 159 T HA -0.112 4.238 4.350 0.000 0.000 0.265 159 T C 2.310 177.076 174.700 0.111 0.000 1.038 159 T CA 1.205 63.341 62.100 0.060 0.000 1.144 159 T CB -0.399 68.477 68.868 0.014 0.000 0.866 159 T HN 0.131 nan 8.240 nan 0.000 0.434 160 I N 0.731 121.287 120.570 -0.024 0.000 2.226 160 I HA -0.188 3.983 4.170 0.000 0.000 0.245 160 I C 2.760 178.927 176.117 0.084 0.000 1.100 160 I CA 1.300 62.606 61.300 0.011 0.000 1.374 160 I CB -0.291 37.630 38.000 -0.132 0.000 1.057 160 I HN 0.115 nan 8.210 nan 0.000 0.413 161 R N 1.119 121.652 120.500 0.056 0.000 2.096 161 R HA -0.158 4.183 4.340 0.000 0.000 0.235 161 R C 2.298 178.607 176.300 0.015 0.000 1.127 161 R CA 1.498 57.615 56.100 0.029 0.000 0.968 161 R CB -0.227 30.064 30.300 -0.015 0.000 0.861 161 R HN 0.360 nan 8.270 nan 0.000 0.440 162 A N -0.042 122.774 122.820 -0.006 0.000 1.898 162 A HA -0.102 4.218 4.320 0.000 0.000 0.216 162 A C 1.924 179.425 177.584 -0.139 0.000 1.181 162 A CA 1.104 53.083 52.037 -0.095 0.000 0.620 162 A CB -0.650 18.248 19.000 -0.169 0.000 0.819 162 A HN 0.390 nan 8.150 nan 0.000 0.442 163 F N 0.644 120.587 119.950 -0.011 0.000 2.113 163 F HA -0.173 4.354 4.527 0.000 0.000 0.297 163 F C 2.345 178.133 175.800 -0.019 0.000 1.103 163 F CA 1.516 59.509 58.000 -0.012 0.000 1.248 163 F CB -0.333 38.657 39.000 -0.016 0.000 0.999 163 F HN 0.190 nan 8.300 nan 0.000 0.475 164 N N 0.515 119.305 118.700 0.150 0.000 2.149 164 N HA -0.159 4.581 4.740 0.000 0.000 0.188 164 N C 1.920 177.438 175.510 0.014 0.000 1.019 164 N CA 1.246 54.332 53.050 0.060 0.000 0.857 164 N CB -0.653 37.855 38.487 0.035 0.000 0.997 164 N HN 0.272 nan 8.380 nan 0.000 0.426 165 L N 0.553 121.797 121.223 0.034 0.000 2.109 165 L HA -0.092 4.248 4.340 0.000 0.000 0.207 165 L C 2.428 179.354 176.870 0.093 0.000 1.086 165 L CA 1.132 56.027 54.840 0.091 0.000 0.760 165 L CB -0.513 41.625 42.059 0.132 0.000 0.910 165 L HN 0.226 nan 8.230 nan 0.000 0.437 166 S N -0.840 114.878 115.700 0.029 0.000 2.383 166 S HA -0.130 4.340 4.470 0.000 0.000 0.227 166 S C 1.792 176.391 174.600 -0.002 0.000 1.026 166 S CA 0.688 58.892 58.200 0.008 0.000 0.981 166 S CB -0.243 62.923 63.200 -0.056 0.000 0.818 166 S HN 0.362 nan 8.310 nan 0.000 0.472 167 E N 1.865 122.064 120.200 -0.001 0.000 2.028 167 E HA -0.084 4.266 4.350 0.000 0.000 0.191 167 E C 2.084 178.631 176.600 -0.088 0.000 0.988 167 E CA 0.897 57.279 56.400 -0.030 0.000 0.799 167 E CB -0.433 29.265 29.700 -0.003 0.000 0.755 167 E HN 0.600 nan 8.360 nan 0.000 0.447 168 K N 0.091 120.395 120.400 -0.159 0.000 2.044 168 K HA -0.180 4.140 4.320 0.000 0.000 0.210 168 K C 1.451 177.790 176.600 -0.434 0.000 1.049 168 K CA 1.452 57.516 56.287 -0.371 0.000 0.927 168 K CB -0.070 32.057 32.500 -0.621 0.000 0.713 168 K HN 0.143 nan 8.250 nan 0.000 0.443 169 Y N 0.004 120.291 120.300 -0.021 0.000 2.507 169 Y HA 0.271 4.821 4.550 0.000 0.000 0.254 169 Y C -0.215 175.667 175.900 -0.030 0.000 1.171 169 Y CA -0.288 57.800 58.100 -0.021 0.000 1.238 169 Y CB 0.438 38.887 38.460 -0.019 0.000 1.148 169 Y HN -0.008 nan 8.280 nan 0.000 0.525 170 R N 0.801 121.329 120.500 0.046 0.000 3.127 170 R HA -0.180 4.160 4.340 0.000 0.000 0.247 170 R C -0.336 175.956 176.300 -0.013 0.000 0.896 170 R CA 1.031 57.119 56.100 -0.020 0.000 0.624 170 R CB -1.802 28.478 30.300 -0.033 0.000 1.154 170 R HN 0.239 nan 8.270 nan 0.000 0.474 171 T N -0.531 114.020 114.554 -0.004 0.000 2.840 171 T HA 0.454 4.804 4.350 0.000 0.000 0.317 171 T C -2.837 171.853 174.700 -0.016 0.000 1.401 171 T CA -1.695 60.408 62.100 0.005 0.000 1.028 171 T CB 1.783 70.681 68.868 0.049 0.000 1.317 171 T HN -0.100 nan 8.240 nan 0.000 0.495 172 P HA 0.374 nan 4.420 nan 0.000 0.271 172 P C -1.177 176.113 177.300 -0.017 0.000 1.216 172 P CA -0.230 62.857 63.100 -0.021 0.000 0.771 172 P CB 0.517 32.217 31.700 -0.001 0.000 0.864 173 V N 5.018 124.903 119.914 -0.049 0.000 2.540 173 V HA 0.345 4.465 4.120 0.000 0.000 0.302 173 V C 0.121 176.177 176.094 -0.064 0.000 1.035 173 V CA -0.697 61.571 62.300 -0.054 0.000 0.873 173 V CB 1.923 33.699 31.823 -0.078 0.000 0.992 173 V HN 0.352 nan 8.190 nan 0.000 0.428 174 I N 5.187 125.732 120.570 -0.041 0.000 2.315 174 I HA 0.354 4.524 4.170 0.000 0.000 0.291 174 I C -0.264 175.803 176.117 -0.084 0.000 1.006 174 I CA -0.497 60.768 61.300 -0.059 0.000 1.265 174 I CB 1.297 39.255 38.000 -0.070 0.000 1.387 174 I HN 0.451 nan 8.210 nan 0.000 0.475 175 L N 7.974 129.144 121.223 -0.089 0.000 2.259 175 L HA 0.387 4.728 4.340 0.000 0.000 0.288 175 L C -0.643 176.176 176.870 -0.085 0.000 1.051 175 L CA -0.417 54.393 54.840 -0.051 0.000 0.824 175 L CB 0.969 43.012 42.059 -0.027 0.000 1.206 175 L HN 0.471 nan 8.230 nan 0.000 0.429 176 L N 5.503 126.678 121.223 -0.079 0.000 2.262 176 L HA 0.605 4.946 4.340 0.000 0.000 0.288 176 L C -0.012 176.823 176.870 -0.057 0.000 1.035 176 L CA 0.641 55.407 54.840 -0.124 0.000 0.820 176 L CB 1.127 43.103 42.059 -0.138 0.000 1.204 176 L HN 0.714 nan 8.230 nan 0.000 0.424 177 T N 2.585 117.102 114.554 -0.061 0.000 2.724 177 T HA 0.798 5.148 4.350 0.000 0.000 0.274 177 T C -1.510 173.174 174.700 -0.027 0.000 0.984 177 T CA -0.123 61.958 62.100 -0.032 0.000 1.024 177 T CB 1.274 70.127 68.868 -0.024 0.000 1.320 177 T HN 0.783 nan 8.240 nan 0.000 0.555 178 D N -0.801 119.594 120.400 -0.008 0.000 2.626 178 D HA 0.605 5.245 4.640 0.000 0.000 0.278 178 D C 0.754 177.080 176.300 0.043 0.000 1.211 178 D CA -0.266 53.741 54.000 0.011 0.000 0.903 178 D CB 0.722 41.527 40.800 0.008 0.000 1.408 178 D HN 0.572 nan 8.370 nan 0.000 0.454 179 A N -0.358 122.508 122.820 0.076 0.000 2.019 179 A HA -0.181 4.139 4.320 0.000 0.000 0.219 179 A C 1.788 179.509 177.584 0.228 0.000 1.164 179 A CA 1.566 53.710 52.037 0.179 0.000 0.644 179 A CB -0.804 18.262 19.000 0.111 0.000 0.805 179 A HN 0.658 nan 8.150 nan 0.000 0.449 180 E N -0.207 120.051 120.200 0.097 0.000 2.015 180 E HA -0.119 4.231 4.350 0.000 0.000 0.191 180 E C 2.017 178.653 176.600 0.060 0.000 0.991 180 E CA 1.472 57.913 56.400 0.068 0.000 0.802 180 E CB -0.120 29.596 29.700 0.027 0.000 0.759 180 E HN 0.343 nan 8.360 nan 0.000 0.447 181 V N 0.733 120.662 119.914 0.025 0.000 2.332 181 V HA -0.237 3.883 4.120 0.000 0.000 0.248 181 V C 2.423 178.496 176.094 -0.036 0.000 1.055 181 V CA 1.970 64.262 62.300 -0.013 0.000 1.038 181 V CB -0.999 30.805 31.823 -0.032 0.000 0.651 181 V HN 0.452 nan 8.190 nan 0.000 0.450 182 G N -1.435 107.341 108.800 -0.039 0.000 2.450 182 G HA2 -0.165 3.796 3.960 0.000 0.000 0.220 182 G HA3 -0.165 3.796 3.960 0.000 0.000 0.220 182 G C 0.607 175.297 174.900 -0.348 0.000 1.130 182 G CA 0.744 45.735 45.100 -0.182 0.000 0.760 182 G HN 0.606 nan 8.290 nan 0.000 0.557 186 E N 3.210 123.328 120.200 -0.136 0.000 2.392 186 E HA 0.295 4.645 4.350 0.000 0.000 0.279 186 E C -1.633 175.139 176.600 0.287 0.000 0.964 186 E CA -0.894 55.612 56.400 0.176 0.000 0.777 186 E CB 1.928 31.670 29.700 0.069 0.000 1.249 186 E HN 0.504 nan 8.360 nan 0.000 0.449 187 R N 2.824 123.552 120.500 0.381 0.000 2.216 187 R HA 0.361 4.701 4.340 0.000 0.000 0.332 187 R C -0.737 175.619 176.300 0.093 0.000 1.056 187 R CA -0.326 55.928 56.100 0.256 0.000 0.901 187 R CB 0.607 30.977 30.300 0.116 0.000 1.039 187 R HN 0.339 nan 8.270 nan 0.000 0.456 188 V N 2.422 122.353 119.914 0.029 0.000 2.735 188 V HA 0.376 4.496 4.120 0.000 0.000 0.310 188 V C -0.981 175.063 176.094 -0.082 0.000 1.061 188 V CA -1.236 61.038 62.300 -0.043 0.000 0.913 188 V CB 1.365 33.110 31.823 -0.130 0.000 1.005 188 V HN 0.705 nan 8.190 nan 0.000 0.428 189 Y N 5.692 125.895 120.300 -0.161 0.000 2.605 189 Y HA 0.474 5.025 4.550 0.000 0.000 0.336 189 Y C 0.100 175.806 175.900 -0.322 0.000 1.111 189 Y CA -0.691 57.305 58.100 -0.174 0.000 1.422 189 Y CB 0.494 38.886 38.460 -0.114 0.000 1.193 189 Y HN 0.593 nan 8.280 nan 0.000 0.526 190 I N 10.212 130.232 120.570 -0.917 0.000 2.291 190 I HA 0.248 4.418 4.170 0.000 0.000 0.290 190 I C -2.306 173.254 176.117 -0.928 0.000 1.050 190 I CA -2.699 58.093 61.300 -0.846 0.000 1.245 190 I CB 0.646 38.350 38.000 -0.493 0.000 1.405 190 I HN 0.504 nan 8.210 nan 0.000 0.478 191 P HA 0.134 nan 4.420 nan 0.000 0.274 191 P C -0.194 176.989 177.300 -0.195 0.000 1.237 191 P CA -0.436 62.449 63.100 -0.358 0.000 0.793 191 P CB 0.585 32.303 31.700 0.030 0.000 0.977 192 N N 2.367 121.024 118.700 -0.072 0.000 2.479 192 N HA 0.018 4.758 4.740 0.000 0.000 0.257 192 N C -1.548 173.945 175.510 -0.029 0.000 1.232 192 N CA -0.967 52.055 53.050 -0.046 0.000 0.920 192 N CB -0.347 38.153 38.487 0.021 0.000 1.105 192 N HN 0.274 nan 8.380 nan 0.000 0.444 193 P HA -0.208 nan 4.420 nan 0.000 0.217 193 P C 0.803 178.123 177.300 0.033 0.000 1.162 193 P CA 1.555 64.654 63.100 -0.002 0.000 0.901 193 P CB 0.051 31.805 31.700 0.090 0.000 0.793 194 D N -0.369 120.057 120.400 0.043 0.000 2.351 194 D HA -0.185 4.455 4.640 0.000 0.000 0.216 194 D C 1.144 177.473 176.300 0.048 0.000 0.968 194 D CA 0.913 54.939 54.000 0.043 0.000 0.899 194 D CB -0.558 40.267 40.800 0.041 0.000 0.907 194 D HN 0.341 nan 8.370 nan 0.000 0.514 195 E N 0.032 120.267 120.200 0.058 0.000 2.478 195 E HA 0.172 4.522 4.350 0.000 0.000 0.194 195 E C 0.417 177.065 176.600 0.080 0.000 1.045 195 E CA 0.036 56.483 56.400 0.078 0.000 0.868 195 E CB 0.549 30.322 29.700 0.121 0.000 0.885 195 E HN 0.417 nan 8.360 nan 0.000 0.505 196 I N 1.522 122.131 120.570 0.065 0.000 2.354 196 I HA 0.132 4.302 4.170 0.000 0.000 0.292 196 I C 0.264 176.407 176.117 0.045 0.000 0.989 196 I CA -0.654 60.685 61.300 0.065 0.000 1.188 196 I CB 1.544 39.580 38.000 0.059 0.000 1.342 196 I HN -0.102 nan 8.210 nan 0.000 0.457 197 E N 6.889 127.115 120.200 0.044 0.000 2.166 197 E HA 0.181 4.531 4.350 0.000 0.000 0.279 197 E C -0.951 175.663 176.600 0.023 0.000 1.095 197 E CA -0.329 56.089 56.400 0.030 0.000 0.888 197 E CB 0.670 30.388 29.700 0.029 0.000 1.041 197 E HN 0.332 nan 8.360 nan 0.000 0.414 198 I N 6.446 127.025 120.570 0.015 0.000 2.354 198 I HA 0.323 4.493 4.170 0.000 0.000 0.292 198 I C 0.468 176.587 176.117 0.003 0.000 0.989 198 I CA -0.851 60.455 61.300 0.010 0.000 1.188 198 I CB 1.118 39.120 38.000 0.004 0.000 1.342 198 I HN 0.412 nan 8.210 nan 0.000 0.457 199 I N 6.501 127.072 120.570 0.001 0.000 2.365 199 I HA 0.270 4.440 4.170 0.000 0.000 0.291 199 I C 0.202 176.313 176.117 -0.010 0.000 1.004 199 I CA -0.439 60.852 61.300 -0.016 0.000 1.311 199 I CB 0.795 38.770 38.000 -0.042 0.000 1.401 199 I HN 0.468 nan 8.210 nan 0.000 0.491 200 N N 5.945 124.635 118.700 -0.018 0.000 2.370 200 N HA 0.320 5.060 4.740 0.000 0.000 0.303 200 N C -0.648 174.844 175.510 -0.029 0.000 1.103 200 N CA -0.783 52.258 53.050 -0.015 0.000 0.848 200 N CB 1.868 40.349 38.487 -0.010 0.000 1.235 200 N HN 0.562 nan 8.380 nan 0.000 0.496 201 R N -0.484 119.998 120.500 -0.032 0.000 2.698 201 R HA 0.255 4.595 4.340 0.000 0.000 0.266 201 R C 0.513 176.792 176.300 -0.036 0.000 1.026 201 R CA -0.190 55.882 56.100 -0.046 0.000 1.102 201 R CB -0.140 30.125 30.300 -0.058 0.000 0.978 201 R HN 0.467 nan 8.270 nan 0.000 0.436 202 K N 0.000 120.378 120.400 -0.037 0.000 2.780 202 K HA 0.000 4.320 4.320 0.000 0.000 0.191 202 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 202 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543