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 2rg1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TXXXXXXXXX DATA SEQUENCE XXXXQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAXXXXXXX DATA SEQUENCE XXXXXGTPYG ATTIAXXXXX XQPSQEELSI ARYQGEYVAG LAVKLNG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 K N 1.257 121.681 120.400 0.040 0.000 2.213 2 K HA 0.622 4.943 4.320 0.002 0.000 0.270 2 K C -0.901 175.827 176.600 0.212 0.000 1.002 2 K CA -0.611 55.740 56.287 0.106 0.000 0.868 2 K CB 2.118 34.631 32.500 0.021 0.000 1.093 2 K HN 0.402 nan 8.250 nan 0.000 0.454 3 V N 4.397 124.420 119.914 0.181 0.000 2.448 3 V HA 0.305 4.426 4.120 0.002 0.000 0.295 3 V C -0.801 175.282 176.094 -0.019 0.000 1.025 3 V CA -1.012 61.337 62.300 0.082 0.000 0.859 3 V CB 1.386 33.216 31.823 0.011 0.000 0.988 3 V HN 0.549 nan 8.190 nan 0.000 0.431 4 L N 6.479 127.550 121.223 -0.253 0.000 2.296 4 L HA 0.670 5.011 4.340 0.002 0.000 0.286 4 L C -0.425 176.258 176.870 -0.311 0.000 1.023 4 L CA 0.025 54.544 54.840 -0.535 0.000 0.812 4 L CB 1.774 43.144 42.059 -1.148 0.000 1.223 4 L HN 0.445 nan 8.230 nan 0.000 0.421 5 V N 6.524 126.328 119.914 -0.183 0.000 2.333 5 V HA 0.404 4.525 4.120 0.002 0.000 0.274 5 V C -0.364 175.716 176.094 -0.023 0.000 1.028 5 V CA -0.460 61.816 62.300 -0.041 0.000 0.851 5 V CB 1.129 32.978 31.823 0.044 0.000 1.000 5 V HN 0.648 nan 8.190 nan 0.000 0.456 6 L N 8.098 129.259 121.223 -0.104 0.000 2.333 6 L HA 0.769 5.110 4.340 0.002 0.000 0.280 6 L C -0.850 176.003 176.870 -0.028 0.000 1.004 6 L CA -0.202 54.533 54.840 -0.176 0.000 0.820 6 L CB 1.315 43.132 42.059 -0.404 0.000 1.247 6 L HN 0.677 nan 8.230 nan 0.000 0.416 7 Y N 3.442 123.668 120.300 -0.124 0.000 2.625 7 Y HA 0.661 5.212 4.550 0.002 0.000 0.338 7 Y C -2.107 173.772 175.900 -0.035 0.000 1.123 7 Y CA -1.494 56.553 58.100 -0.089 0.000 1.046 7 Y CB 1.127 39.580 38.460 -0.012 0.000 1.299 7 Y HN 0.590 nan 8.280 nan 0.000 0.464 8 Y N 1.335 121.591 120.300 -0.074 0.000 2.409 8 Y HA 0.697 5.248 4.550 0.002 0.000 0.343 8 Y C -1.079 174.903 175.900 0.137 0.000 0.973 8 Y CA -0.898 57.131 58.100 -0.117 0.000 1.064 8 Y CB 2.215 40.601 38.460 -0.124 0.000 1.207 8 Y HN 0.846 nan 8.280 nan 0.000 0.452 9 S N 6.483 121.737 115.700 -0.745 0.000 2.561 9 S HA 0.432 4.903 4.470 0.002 0.000 0.303 9 S C 0.178 174.303 174.600 -0.792 0.000 1.110 9 S CA -0.660 57.262 58.200 -0.464 0.000 1.034 9 S CB 0.882 64.059 63.200 -0.039 0.000 1.010 9 S HN 0.978 nan 8.310 nan 0.000 0.482 10 M N 3.196 122.459 119.600 -0.562 0.000 2.429 10 M HA 0.146 4.627 4.480 0.002 0.000 0.265 10 M C 0.144 176.079 176.300 -0.609 0.000 1.120 10 M CA 1.125 56.055 55.300 -0.616 0.000 1.173 10 M CB 0.029 32.142 32.600 -0.811 0.000 1.343 10 M HN 0.825 nan 8.290 nan 0.000 0.464 11 Y N -0.984 119.195 120.300 -0.202 0.000 2.527 11 Y HA 0.421 4.972 4.550 0.002 0.000 0.247 11 Y C 1.444 177.076 175.900 -0.446 0.000 1.138 11 Y CA 0.142 58.051 58.100 -0.318 0.000 1.228 11 Y CB 0.359 38.570 38.460 -0.415 0.000 1.252 11 Y HN 0.399 nan 8.280 nan 0.000 0.531 12 G N -0.440 108.230 108.800 -0.217 0.000 2.213 12 G HA2 -0.319 3.643 3.960 0.002 0.000 0.236 12 G HA3 -0.319 3.643 3.960 0.002 0.000 0.236 12 G C 1.068 175.892 174.900 -0.127 0.000 0.991 12 G CA 0.591 45.589 45.100 -0.171 0.000 0.629 12 G HN 0.425 nan 8.290 nan 0.000 0.517 13 H N 0.384 119.489 119.070 0.058 0.000 2.326 13 H HA 0.103 4.660 4.556 0.002 0.000 0.301 13 H C 2.797 178.144 175.328 0.032 0.000 1.081 13 H CA 1.287 57.365 56.048 0.050 0.000 1.334 13 H CB -0.231 29.584 29.762 0.089 0.000 1.385 13 H HN 0.380 nan 8.280 nan 0.000 0.504 14 I N 1.238 121.898 120.570 0.150 0.000 2.394 14 I HA -0.185 3.986 4.170 0.002 0.000 0.251 14 I C 2.493 178.562 176.117 -0.081 0.000 1.136 14 I CA 0.866 62.241 61.300 0.125 0.000 1.425 14 I CB -0.883 37.194 38.000 0.129 0.000 1.079 14 I HN 0.343 nan 8.210 nan 0.000 0.425 15 E N 0.836 120.899 120.200 -0.229 0.000 2.058 15 E HA -0.229 4.122 4.350 0.002 0.000 0.194 15 E C 2.019 178.435 176.600 -0.306 0.000 0.997 15 E CA 2.208 58.304 56.400 -0.507 0.000 0.801 15 E CB 0.126 29.680 29.700 -0.244 0.000 0.746 15 E HN 0.380 nan 8.360 nan 0.000 0.450 16 T N 1.173 115.646 114.554 -0.133 0.000 2.746 16 T HA -0.149 4.202 4.350 0.002 0.000 0.267 16 T C 1.845 176.486 174.700 -0.099 0.000 1.039 16 T CA 1.422 63.471 62.100 -0.085 0.000 1.142 16 T CB -0.086 68.775 68.868 -0.012 0.000 0.866 16 T HN 0.187 nan 8.240 nan 0.000 0.444 17 M N 1.172 120.739 119.600 -0.054 0.000 2.108 17 M HA -0.032 4.449 4.480 0.002 0.000 0.261 17 M C 2.836 178.947 176.300 -0.315 0.000 1.066 17 M CA 1.525 56.762 55.300 -0.105 0.000 1.107 17 M CB -1.364 31.297 32.600 0.102 0.000 1.356 17 M HN 0.324 nan 8.290 nan 0.000 0.406 18 A N 0.150 122.850 122.820 -0.200 0.000 1.902 18 A HA -0.164 4.157 4.320 0.002 0.000 0.217 18 A C 2.293 179.733 177.584 -0.241 0.000 1.181 18 A CA 1.530 53.438 52.037 -0.215 0.000 0.623 18 A CB -0.612 18.213 19.000 -0.293 0.000 0.818 18 A HN 0.463 nan 8.150 nan 0.000 0.443 19 R N -0.559 119.808 120.500 -0.223 0.000 2.120 19 R HA -0.050 4.291 4.340 0.002 0.000 0.234 19 R C 2.423 178.638 176.300 -0.141 0.000 1.123 19 R CA 1.112 57.121 56.100 -0.152 0.000 0.975 19 R CB -0.389 29.836 30.300 -0.125 0.000 0.866 19 R HN 0.529 nan 8.270 nan 0.000 0.446 20 A N 0.576 123.295 122.820 -0.169 0.000 1.872 20 A HA -0.085 4.236 4.320 0.002 0.000 0.214 20 A C 2.323 179.800 177.584 -0.178 0.000 1.187 20 A CA 1.144 53.092 52.037 -0.148 0.000 0.614 20 A CB -0.570 18.346 19.000 -0.141 0.000 0.826 20 A HN 0.090 nan 8.150 nan 0.000 0.442 21 V N 0.181 119.918 119.914 -0.295 0.000 2.282 21 V HA -0.337 3.785 4.120 0.002 0.000 0.249 21 V C 3.066 179.060 176.094 -0.167 0.000 1.057 21 V CA 2.247 64.374 62.300 -0.290 0.000 1.032 21 V CB -1.331 30.187 31.823 -0.508 0.000 0.645 21 V HN 0.623 nan 8.190 nan 0.000 0.447 22 A N -0.072 122.663 122.820 -0.142 0.000 1.933 22 A HA -0.260 4.062 4.320 0.002 0.000 0.218 22 A C 2.193 179.736 177.584 -0.068 0.000 1.175 22 A CA 2.040 54.027 52.037 -0.084 0.000 0.628 22 A CB -0.521 18.441 19.000 -0.064 0.000 0.814 22 A HN 0.619 nan 8.150 nan 0.000 0.444 23 E N 0.314 120.470 120.200 -0.074 0.000 2.077 23 E HA -0.068 4.284 4.350 0.002 0.000 0.193 23 E C 1.962 178.533 176.600 -0.048 0.000 0.989 23 E CA 1.866 58.234 56.400 -0.054 0.000 0.800 23 E CB -0.961 28.708 29.700 -0.052 0.000 0.746 23 E HN 0.359 nan 8.360 nan 0.000 0.452 24 G N 0.301 109.064 108.800 -0.061 0.000 2.421 24 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 24 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 24 G C 1.756 176.622 174.900 -0.056 0.000 1.171 24 G CA 1.309 46.376 45.100 -0.055 0.000 0.775 24 G HN 0.483 nan 8.290 nan 0.000 0.543 25 A N 1.232 124.015 122.820 -0.062 0.000 1.933 25 A HA -0.045 4.276 4.320 0.002 0.000 0.218 25 A C 2.702 180.266 177.584 -0.034 0.000 1.175 25 A CA 2.569 54.575 52.037 -0.051 0.000 0.628 25 A CB -0.768 18.202 19.000 -0.050 0.000 0.814 25 A HN 0.838 nan 8.150 nan 0.000 0.444 26 S N -0.283 115.398 115.700 -0.031 0.000 2.507 26 S HA -0.080 4.391 4.470 0.002 0.000 0.235 26 S C 1.526 176.116 174.600 -0.016 0.000 0.988 26 S CA 1.222 59.411 58.200 -0.019 0.000 0.944 26 S CB -0.354 62.835 63.200 -0.018 0.000 0.762 26 S HN 0.612 nan 8.310 nan 0.000 0.526 27 K N 0.644 121.033 120.400 -0.019 0.000 2.432 27 K HA 0.172 4.493 4.320 0.002 0.000 0.196 27 K C -0.191 176.403 176.600 -0.010 0.000 1.038 27 K CA 0.204 56.484 56.287 -0.012 0.000 0.986 27 K CB 0.041 32.535 32.500 -0.011 0.000 0.782 27 K HN 0.267 nan 8.250 nan 0.000 0.485 28 V N 3.128 123.033 119.914 -0.015 0.000 2.406 28 V HA 0.022 4.143 4.120 0.002 0.000 0.272 28 V C -0.306 175.783 176.094 -0.008 0.000 1.043 28 V CA -0.717 61.575 62.300 -0.013 0.000 0.915 28 V CB 1.061 32.870 31.823 -0.023 0.000 0.988 28 V HN 0.137 nan 8.190 nan 0.000 0.466 29 D N 4.425 124.822 120.400 -0.005 0.000 2.451 29 D HA 0.346 4.988 4.640 0.002 0.000 0.254 29 D C 1.169 177.467 176.300 -0.004 0.000 1.204 29 D CA 1.709 55.707 54.000 -0.003 0.000 0.896 29 D CB 0.854 41.654 40.800 -0.000 0.000 1.136 29 D HN 0.964 nan 8.370 nan 0.000 0.499 30 G N 1.500 110.298 108.800 -0.003 0.000 2.175 30 G HA2 -0.145 3.816 3.960 0.002 0.000 0.244 30 G HA3 -0.145 3.816 3.960 0.002 0.000 0.244 30 G C 0.393 175.292 174.900 -0.002 0.000 0.982 30 G CA 0.081 45.179 45.100 -0.003 0.000 0.641 30 G HN 0.831 nan 8.290 nan 0.000 0.527 31 A N 0.205 123.023 122.820 -0.003 0.000 2.301 31 A HA 0.709 5.030 4.320 0.002 0.000 0.298 31 A C 0.147 177.736 177.584 0.009 0.000 1.185 31 A CA 0.335 52.372 52.037 0.001 0.000 0.830 31 A CB 0.741 19.736 19.000 -0.008 0.000 1.112 31 A HN 0.619 nan 8.150 nan 0.000 0.508 32 E N 2.676 122.889 120.200 0.023 0.000 2.113 32 E HA 0.517 4.868 4.350 0.002 0.000 0.273 32 E C -1.457 175.177 176.600 0.056 0.000 0.924 32 E CA -0.455 55.965 56.400 0.034 0.000 0.764 32 E CB 1.120 30.839 29.700 0.033 0.000 1.104 32 E HN 0.389 nan 8.360 nan 0.000 0.406 33 V N 5.340 125.278 119.914 0.041 0.000 2.459 33 V HA 0.442 4.563 4.120 0.002 0.000 0.295 33 V C -0.088 176.030 176.094 0.040 0.000 1.029 33 V CA -0.783 61.536 62.300 0.032 0.000 0.874 33 V CB 1.273 33.096 31.823 0.000 0.000 0.985 33 V HN 0.575 nan 8.190 nan 0.000 0.438 34 V N 3.503 123.437 119.914 0.035 0.000 2.789 34 V HA 0.843 4.965 4.120 0.002 0.000 0.311 34 V C -0.847 175.229 176.094 -0.030 0.000 1.073 34 V CA -0.604 61.711 62.300 0.026 0.000 0.921 34 V CB 2.186 34.066 31.823 0.096 0.000 1.009 34 V HN 0.511 nan 8.190 nan 0.000 0.426 35 V N 4.961 124.877 119.914 0.003 0.000 2.417 35 V HA 0.653 4.775 4.120 0.002 0.000 0.291 35 V C 0.064 176.185 176.094 0.045 0.000 1.024 35 V CA -0.477 61.847 62.300 0.039 0.000 0.861 35 V CB 1.507 33.377 31.823 0.077 0.000 0.985 35 V HN 1.055 nan 8.190 nan 0.000 0.436 36 K N 4.000 124.405 120.400 0.009 0.000 2.482 36 K HA 0.690 5.011 4.320 0.002 0.000 0.257 36 K C -0.942 175.502 176.600 -0.259 0.000 0.969 36 K CA -1.063 55.176 56.287 -0.080 0.000 0.842 36 K CB 3.333 35.762 32.500 -0.118 0.000 1.359 36 K HN 0.784 nan 8.250 nan 0.000 0.441 37 R N -0.696 119.560 120.500 -0.407 0.000 2.832 37 R HA 0.564 4.905 4.340 0.002 0.000 0.271 37 R C -0.029 175.990 176.300 -0.467 0.000 0.996 37 R CA -0.906 54.763 56.100 -0.718 0.000 0.977 37 R CB 0.969 30.758 30.300 -0.851 0.000 1.168 37 R HN 0.376 nan 8.270 nan 0.000 0.482 38 V N -1.384 118.244 119.914 -0.476 0.000 2.834 38 V HA 0.443 4.565 4.120 0.002 0.000 0.301 38 V C -2.193 173.810 176.094 -0.152 0.000 1.066 38 V CA -2.038 59.988 62.300 -0.456 0.000 1.052 38 V CB 0.266 31.745 31.823 -0.573 0.000 1.021 38 V HN 0.751 nan 8.190 nan 0.000 0.480 39 P HA 0.235 nan 4.420 nan 0.000 0.272 39 P C -0.519 176.785 177.300 0.006 0.000 1.230 39 P CA -0.082 63.025 63.100 0.012 0.000 0.788 39 P CB 0.426 32.161 31.700 0.059 0.000 0.949 40 E N 1.087 121.306 120.200 0.032 0.000 2.392 40 E HA 0.278 4.629 4.350 0.002 0.000 0.264 40 E C -0.274 176.307 176.600 -0.033 0.000 1.024 40 E CA 0.778 57.191 56.400 0.022 0.000 0.903 40 E CB -0.307 29.429 29.700 0.059 0.000 0.963 40 E HN 0.565 nan 8.360 nan 0.000 0.432 56 T N -1.932 112.644 114.554 0.037 0.000 2.985 56 T HA 0.169 4.520 4.350 0.002 0.000 0.266 56 T C 0.972 175.696 174.700 0.040 0.000 1.076 56 T CA 0.646 62.764 62.100 0.030 0.000 1.135 56 T CB 0.053 68.934 68.868 0.022 0.000 0.890 56 T HN 0.611 nan 8.240 nan 0.000 0.480 57 A N 3.724 126.587 122.820 0.073 0.000 2.511 57 A HA 0.487 4.809 4.320 0.002 0.000 0.242 57 A C -2.113 175.483 177.584 0.019 0.000 1.069 57 A CA -1.255 50.826 52.037 0.073 0.000 0.763 57 A CB -0.275 18.832 19.000 0.178 0.000 1.001 57 A HN 0.343 nan 8.150 nan 0.000 0.498 58 P HA 0.231 nan 4.420 nan 0.000 0.272 58 P C -0.079 177.198 177.300 -0.039 0.000 1.230 58 P CA -0.219 62.878 63.100 -0.005 0.000 0.788 58 P CB 0.663 32.370 31.700 0.011 0.000 0.949 59 V N 0.604 120.499 119.914 -0.032 0.000 2.498 59 V HA 0.637 4.758 4.120 0.002 0.000 0.279 59 V C -0.067 176.014 176.094 -0.021 0.000 1.048 59 V CA -0.659 61.607 62.300 -0.056 0.000 0.967 59 V CB 0.334 32.134 31.823 -0.039 0.000 0.988 59 V HN 0.703 nan 8.190 nan 0.000 0.473 60 A N 5.025 127.809 122.820 -0.061 0.000 2.322 60 A HA 0.726 5.047 4.320 0.002 0.000 0.269 60 A C 0.582 178.289 177.584 0.206 0.000 1.094 60 A CA 0.175 52.229 52.037 0.028 0.000 0.807 60 A CB 0.458 19.410 19.000 -0.081 0.000 1.047 60 A HN 1.510 nan 8.150 nan 0.000 0.487 61 T N -0.580 114.121 114.554 0.246 0.000 2.895 61 T HA 0.554 4.905 4.350 0.002 0.000 0.283 61 T C -2.260 172.619 174.700 0.298 0.000 1.014 61 T CA -1.802 60.456 62.100 0.263 0.000 1.037 61 T CB 1.507 70.455 68.868 0.133 0.000 1.006 61 T HN 0.270 nan 8.240 nan 0.000 0.468 62 P HA -0.189 nan 4.420 nan 0.000 0.215 62 P C 1.937 179.255 177.300 0.029 0.000 1.153 62 P CA 1.126 64.120 63.100 -0.176 0.000 0.853 62 P CB 0.044 31.503 31.700 -0.402 0.000 0.788 63 Q N 0.990 120.815 119.800 0.041 0.000 2.077 63 Q HA -0.237 4.105 4.340 0.002 0.000 0.206 63 Q C 1.864 177.926 176.000 0.104 0.000 0.989 63 Q CA 2.055 57.895 55.803 0.063 0.000 0.853 63 Q CB -1.681 27.086 28.738 0.048 0.000 0.907 63 Q HN 0.551 nan 8.270 nan 0.000 0.418 64 E N 1.234 121.520 120.200 0.142 0.000 2.401 64 E HA -0.108 4.243 4.350 0.002 0.000 0.199 64 E C 2.021 178.794 176.600 0.289 0.000 1.023 64 E CA 0.513 57.025 56.400 0.186 0.000 0.859 64 E CB -0.444 29.387 29.700 0.219 0.000 0.780 64 E HN 0.348 nan 8.360 nan 0.000 0.523 65 L N 0.651 122.030 121.223 0.261 0.000 2.191 65 L HA -0.104 4.238 4.340 0.002 0.000 0.212 65 L C 2.681 179.707 176.870 0.260 0.000 1.103 65 L CA 0.916 55.929 54.840 0.289 0.000 0.769 65 L CB -0.636 41.551 42.059 0.212 0.000 0.908 65 L HN 0.269 nan 8.230 nan 0.000 0.438 66 A N -0.107 122.809 122.820 0.160 0.000 2.070 66 A HA -0.200 4.121 4.320 0.002 0.000 0.220 66 A C 1.698 179.308 177.584 0.044 0.000 1.159 66 A CA 1.630 53.727 52.037 0.100 0.000 0.656 66 A CB -0.371 18.670 19.000 0.068 0.000 0.800 66 A HN 0.356 nan 8.150 nan 0.000 0.453 67 D N -1.837 118.554 120.400 -0.016 0.000 2.363 67 D HA 0.071 4.713 4.640 0.002 0.000 0.220 67 D C -0.348 175.691 176.300 -0.435 0.000 0.994 67 D CA 0.633 54.472 54.000 -0.268 0.000 0.890 67 D CB -0.052 40.463 40.800 -0.474 0.000 0.906 67 D HN 0.544 nan 8.370 nan 0.000 0.530 68 Y N 0.485 120.791 120.300 0.010 0.000 2.457 68 Y HA 0.195 4.746 4.550 0.002 0.000 0.333 68 Y C 1.380 177.281 175.900 0.001 0.000 1.119 68 Y CA -0.884 57.215 58.100 -0.002 0.000 1.143 68 Y CB 1.364 39.814 38.460 -0.017 0.000 1.230 68 Y HN -0.280 nan 8.280 nan 0.000 0.469 69 D N 1.056 121.535 120.400 0.130 0.000 2.249 69 D HA 0.174 4.816 4.640 0.002 0.000 0.205 69 D C 0.030 176.371 176.300 0.069 0.000 0.962 69 D CA 0.736 54.780 54.000 0.073 0.000 0.860 69 D CB 0.450 41.273 40.800 0.037 0.000 0.955 69 D HN 0.454 nan 8.370 nan 0.000 0.505 70 A N 0.464 123.334 122.820 0.084 0.000 2.520 70 A HA 0.658 4.979 4.320 0.002 0.000 0.298 70 A C -1.181 176.399 177.584 -0.007 0.000 1.051 70 A CA -0.577 51.481 52.037 0.035 0.000 0.690 70 A CB 1.512 20.512 19.000 -0.001 0.000 1.281 70 A HN 0.011 nan 8.150 nan 0.000 0.402 71 I N 2.334 122.873 120.570 -0.053 0.000 2.466 71 I HA 0.423 4.594 4.170 0.002 0.000 0.289 71 I C -0.965 174.995 176.117 -0.262 0.000 1.026 71 I CA -0.337 60.791 61.300 -0.288 0.000 1.078 71 I CB 1.983 39.686 38.000 -0.495 0.000 1.249 71 I HN 0.499 nan 8.210 nan 0.000 0.429 72 I N 5.853 126.281 120.570 -0.237 0.000 2.355 72 I HA 0.371 4.542 4.170 0.002 0.000 0.288 72 I C -0.903 175.223 176.117 0.015 0.000 0.999 72 I CA -0.387 60.944 61.300 0.052 0.000 1.163 72 I CB 0.906 39.010 38.000 0.174 0.000 1.316 72 I HN 0.324 nan 8.210 nan 0.000 0.454 73 F N 3.808 123.831 119.950 0.122 0.000 2.410 73 F HA 0.615 5.143 4.527 0.001 0.000 0.349 73 F C 0.968 176.488 175.800 -0.467 0.000 1.117 73 F CA -0.555 57.407 58.000 -0.063 0.000 1.104 73 F CB 1.739 40.722 39.000 -0.027 0.000 1.122 73 F HN 0.414 nan 8.300 nan 0.000 0.483 74 G N 1.126 109.578 108.800 -0.580 0.000 2.470 74 G HA2 0.550 4.511 3.960 0.002 0.000 0.320 74 G HA3 0.550 4.511 3.960 0.002 0.000 0.320 74 G C -1.324 173.343 174.900 -0.389 0.000 1.245 74 G CA -0.578 43.729 45.100 -1.323 0.000 0.935 74 G HN 0.616 nan 8.290 nan 0.000 0.476 75 T N 2.418 116.808 114.554 -0.274 0.000 2.932 75 T HA 0.668 5.020 4.350 0.002 0.000 0.318 75 T C -2.904 171.800 174.700 0.006 0.000 1.265 75 T CA -1.096 60.980 62.100 -0.040 0.000 1.036 75 T CB 2.279 71.139 68.868 -0.013 0.000 1.209 75 T HN 0.260 nan 8.240 nan 0.000 0.484 76 P HA 0.355 nan 4.420 nan 0.000 0.273 76 P C -0.754 176.569 177.300 0.038 0.000 1.250 76 P CA -0.235 62.910 63.100 0.075 0.000 0.793 76 P CB 0.385 32.148 31.700 0.105 0.000 1.011 77 T N 1.313 115.880 114.554 0.022 0.000 2.795 77 T HA 0.497 4.849 4.350 0.002 0.000 0.282 77 T C -0.135 174.540 174.700 -0.041 0.000 0.980 77 T CA -0.321 61.773 62.100 -0.010 0.000 1.012 77 T CB 0.459 69.314 68.868 -0.020 0.000 0.936 77 T HN 0.251 nan 8.240 nan 0.000 0.457 78 R N 2.445 122.927 120.500 -0.030 0.000 2.388 78 R HA 0.454 4.795 4.340 0.002 0.000 0.314 78 R C -0.895 175.433 176.300 0.046 0.000 0.959 78 R CA -0.691 55.374 56.100 -0.058 0.000 0.851 78 R CB -0.454 29.890 30.300 0.073 0.000 1.168 78 R HN 0.588 nan 8.270 nan 0.000 0.472 79 F N 3.980 123.936 119.950 0.011 0.000 2.907 79 F HA -0.207 4.321 4.527 0.002 0.000 0.244 79 F C 1.408 177.205 175.800 -0.004 0.000 1.007 79 F CA 1.549 59.551 58.000 0.004 0.000 0.872 79 F CB -1.370 37.630 39.000 0.001 0.000 0.767 79 F HN 1.003 nan 8.300 nan 0.000 0.837 80 G N -1.082 107.762 108.800 0.074 0.000 2.159 80 G HA2 -0.344 3.618 3.960 0.002 0.000 0.256 80 G HA3 -0.344 3.618 3.960 0.002 0.000 0.256 80 G C 0.112 175.025 174.900 0.022 0.000 0.977 80 G CA 0.323 45.449 45.100 0.043 0.000 0.652 80 G HN 0.712 nan 8.290 nan 0.000 0.531 81 N N -0.600 118.118 118.700 0.030 0.000 2.831 81 N HA 0.668 5.409 4.740 0.002 0.000 0.276 81 N C 0.746 176.255 175.510 -0.002 0.000 1.416 81 N CA -0.452 52.601 53.050 0.005 0.000 0.799 81 N CB 1.051 39.547 38.487 0.014 0.000 1.554 81 N HN 0.442 nan 8.380 nan 0.000 0.541 82 M N 0.388 119.978 119.600 -0.017 0.000 2.232 82 M HA 0.265 4.746 4.480 0.002 0.000 0.321 82 M C 0.663 176.961 176.300 -0.004 0.000 1.101 82 M CA -0.386 54.904 55.300 -0.017 0.000 1.181 82 M CB 0.172 32.754 32.600 -0.030 0.000 1.432 82 M HN 0.467 nan 8.290 nan 0.000 0.457 83 S N 1.865 117.565 115.700 -0.000 0.000 2.561 83 S HA 0.075 4.546 4.470 0.002 0.000 0.294 83 S C 1.207 175.769 174.600 -0.063 0.000 1.294 83 S CA -0.213 57.977 58.200 -0.017 0.000 1.055 83 S CB 0.256 63.462 63.200 0.010 0.000 0.819 83 S HN 0.969 nan 8.310 nan 0.000 0.503 84 G N 2.069 110.823 108.800 -0.075 0.000 2.469 84 G HA2 -0.237 3.724 3.960 0.002 0.000 0.220 84 G HA3 -0.237 3.724 3.960 0.002 0.000 0.220 84 G C 1.267 176.071 174.900 -0.159 0.000 1.136 84 G CA 1.095 46.139 45.100 -0.092 0.000 0.759 84 G HN 0.748 nan 8.290 nan 0.000 0.562 85 Q N -0.795 118.807 119.800 -0.329 0.000 2.046 85 Q HA 0.034 4.375 4.340 0.002 0.000 0.200 85 Q C 2.404 178.278 176.000 -0.210 0.000 0.975 85 Q CA 1.527 57.068 55.803 -0.438 0.000 0.836 85 Q CB -0.388 27.647 28.738 -1.171 0.000 0.896 85 Q HN 0.497 nan 8.270 nan 0.000 0.428 86 M N 0.025 119.534 119.600 -0.152 0.000 2.175 86 M HA -0.084 4.397 4.480 0.002 0.000 0.264 86 M C 1.876 178.210 176.300 0.057 0.000 1.063 86 M CA 1.540 56.838 55.300 -0.002 0.000 1.119 86 M CB -0.045 32.566 32.600 0.017 0.000 1.377 86 M HN -0.024 nan 8.290 nan 0.000 0.415 87 R N -0.551 119.947 120.500 -0.003 0.000 2.075 87 R HA -0.044 4.297 4.340 0.002 0.000 0.232 87 R C 1.838 178.145 176.300 0.012 0.000 1.126 87 R CA 2.413 58.512 56.100 -0.002 0.000 0.963 87 R CB -1.264 29.020 30.300 -0.027 0.000 0.858 87 R HN 0.445 nan 8.270 nan 0.000 0.435 88 T N 0.664 115.219 114.554 0.003 0.000 2.720 88 T HA -0.142 4.209 4.350 0.002 0.000 0.268 88 T C 1.421 176.150 174.700 0.048 0.000 1.037 88 T CA 1.566 63.669 62.100 0.006 0.000 1.144 88 T CB -0.466 68.394 68.868 -0.012 0.000 0.864 88 T HN 0.245 nan 8.240 nan 0.000 0.444 89 F N 1.602 121.524 119.950 -0.047 0.000 2.069 89 F HA -0.064 4.464 4.527 0.002 0.000 0.298 89 F C 1.974 177.779 175.800 0.009 0.000 1.113 89 F CA 1.283 59.274 58.000 -0.015 0.000 1.214 89 F CB -0.407 38.588 39.000 -0.008 0.000 0.978 89 F HN 0.047 nan 8.300 nan 0.000 0.474 90 L N -0.256 121.061 121.223 0.157 0.000 2.131 90 L HA -0.221 4.120 4.340 0.002 0.000 0.210 90 L C 2.024 178.888 176.870 -0.010 0.000 1.092 90 L CA 1.219 56.095 54.840 0.059 0.000 0.759 90 L CB -0.892 41.202 42.059 0.058 0.000 0.903 90 L HN 0.078 nan 8.230 nan 0.000 0.435 91 D N 0.202 120.585 120.400 -0.028 0.000 2.190 91 D HA -0.209 4.432 4.640 0.002 0.000 0.200 91 D C 1.706 177.965 176.300 -0.067 0.000 0.992 91 D CA 1.234 55.201 54.000 -0.054 0.000 0.854 91 D CB -0.093 40.674 40.800 -0.054 0.000 0.936 91 D HN 0.434 nan 8.370 nan 0.000 0.462 92 Q N -0.508 119.227 119.800 -0.108 0.000 2.225 92 Q HA 0.074 4.415 4.340 0.002 0.000 0.222 92 Q C 0.579 176.503 176.000 -0.127 0.000 0.887 92 Q CA 0.114 55.839 55.803 -0.130 0.000 0.958 92 Q CB 0.280 28.910 28.738 -0.181 0.000 1.058 92 Q HN 0.211 nan 8.270 nan 0.000 0.459 93 T N -4.733 109.797 114.554 -0.041 0.000 3.214 93 T HA 0.195 4.546 4.350 0.002 0.000 0.264 93 T C 1.495 176.327 174.700 0.220 0.000 1.012 93 T CA 0.141 62.288 62.100 0.078 0.000 0.901 93 T CB 0.607 69.545 68.868 0.116 0.000 1.070 93 T HN 0.250 nan 8.240 nan 0.000 0.561 94 G N 1.760 110.627 108.800 0.111 0.000 2.442 94 G HA2 0.003 3.964 3.960 0.002 0.000 0.219 94 G HA3 0.003 3.964 3.960 0.002 0.000 0.219 94 G C 1.475 176.511 174.900 0.227 0.000 1.141 94 G CA 0.534 45.717 45.100 0.137 0.000 0.763 94 G HN 0.614 nan 8.290 nan 0.000 0.554 95 G N 0.790 109.679 108.800 0.149 0.000 2.402 95 G HA2 -0.106 3.856 3.960 0.002 0.000 0.216 95 G HA3 -0.106 3.856 3.960 0.002 0.000 0.216 95 G C 1.797 176.793 174.900 0.159 0.000 1.162 95 G CA 0.638 45.816 45.100 0.129 0.000 0.777 95 G HN 0.413 nan 8.290 nan 0.000 0.539 96 L N -1.206 120.134 121.223 0.195 0.000 2.042 96 L HA -0.079 4.262 4.340 0.002 0.000 0.210 96 L C 2.619 179.675 176.870 0.310 0.000 1.076 96 L CA 1.483 56.462 54.840 0.233 0.000 0.749 96 L CB -0.435 41.773 42.059 0.248 0.000 0.893 96 L HN 0.465 nan 8.230 nan 0.000 0.432 97 W N 0.960 122.378 121.300 0.198 0.000 2.354 97 W HA -0.238 4.424 4.660 0.004 0.000 0.315 97 W C 2.571 179.106 176.519 0.027 0.000 1.206 97 W CA 1.953 59.308 57.345 0.017 0.000 1.290 97 W CB -0.196 29.142 29.460 -0.204 0.000 1.152 97 W HN 0.095 nan 8.180 nan 0.000 0.489 98 A N -0.133 122.792 122.820 0.175 0.000 1.972 98 A HA -0.209 4.113 4.320 0.002 0.000 0.219 98 A C 2.005 179.484 177.584 -0.175 0.000 1.169 98 A CA 2.380 54.383 52.037 -0.056 0.000 0.635 98 A CB -1.352 17.752 19.000 0.173 0.000 0.810 98 A HN 0.407 nan 8.150 nan 0.000 0.446 99 S N -1.989 113.668 115.700 -0.071 0.000 2.575 99 S HA 0.385 4.857 4.470 0.002 0.000 0.215 99 S C 1.322 175.873 174.600 -0.082 0.000 0.966 99 S CA 0.989 59.151 58.200 -0.064 0.000 0.911 99 S CB -0.354 62.845 63.200 -0.002 0.000 0.780 99 S HN 1.909 nan 8.310 nan 0.000 0.514 100 G N 0.995 109.721 108.800 -0.123 0.000 2.198 100 G HA2 -0.255 3.706 3.960 0.002 0.000 0.260 100 G HA3 -0.255 3.706 3.960 0.002 0.000 0.260 100 G C 0.950 175.899 174.900 0.082 0.000 1.025 100 G CA 0.202 45.269 45.100 -0.056 0.000 0.769 100 G HN 1.177 nan 8.290 nan 0.000 0.507 101 A N -0.766 122.116 122.820 0.102 0.000 1.972 101 A HA 0.228 4.549 4.320 0.002 0.000 0.219 101 A C 2.222 179.890 177.584 0.140 0.000 1.169 101 A CA 1.706 53.809 52.037 0.109 0.000 0.635 101 A CB -0.154 18.909 19.000 0.104 0.000 0.810 101 A HN 0.924 nan 8.150 nan 0.000 0.446 102 L N -2.282 119.057 121.223 0.194 0.000 2.607 102 L HA 0.186 4.528 4.340 0.002 0.000 0.228 102 L C 0.542 177.511 176.870 0.166 0.000 1.123 102 L CA -0.547 54.394 54.840 0.168 0.000 0.890 102 L CB -0.314 41.819 42.059 0.123 0.000 1.103 102 L HN 0.398 nan 8.230 nan 0.000 0.468 103 Y N 1.550 121.898 120.300 0.081 0.000 2.717 103 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 103 Y C 1.483 177.406 175.900 0.039 0.000 1.217 103 Y CA 1.200 59.330 58.100 0.050 0.000 1.506 103 Y CB 0.645 39.103 38.460 -0.004 0.000 1.268 103 Y HN 0.264 nan 8.280 nan 0.000 0.561 104 G N 3.698 112.314 108.800 -0.307 0.000 2.179 104 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 104 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 104 G C 0.289 175.166 174.900 -0.039 0.000 0.977 104 G CA 0.242 45.271 45.100 -0.118 0.000 0.641 104 G HN 0.573 nan 8.290 nan 0.000 0.533 105 K N 0.066 120.461 120.400 -0.008 0.000 2.202 105 K HA 0.574 4.896 4.320 0.002 0.000 0.264 105 K C 0.785 177.392 176.600 0.011 0.000 1.010 105 K CA -0.565 55.738 56.287 0.026 0.000 0.940 105 K CB 0.892 33.435 32.500 0.071 0.000 0.983 105 K HN 0.202 nan 8.250 nan 0.000 0.475 106 L N 1.837 123.069 121.223 0.014 0.000 2.380 106 L HA 0.314 4.655 4.340 0.002 0.000 0.273 106 L C 0.058 176.965 176.870 0.062 0.000 1.138 106 L CA -0.316 54.526 54.840 0.003 0.000 0.832 106 L CB 1.018 43.060 42.059 -0.029 0.000 1.124 106 L HN 0.703 nan 8.230 nan 0.000 0.454 107 A N 2.698 125.567 122.820 0.082 0.000 2.414 107 A HA 0.790 5.111 4.320 0.002 0.000 0.306 107 A C -0.775 176.925 177.584 0.194 0.000 1.054 107 A CA -0.406 51.762 52.037 0.218 0.000 0.724 107 A CB 2.131 21.298 19.000 0.278 0.000 1.267 107 A HN 0.544 nan 8.150 nan 0.000 0.418 108 S N -0.141 115.750 115.700 0.319 0.000 2.579 108 S HA 0.753 5.224 4.470 0.002 0.000 0.272 108 S C -1.548 173.342 174.600 0.482 0.000 1.141 108 S CA -0.342 58.068 58.200 0.351 0.000 0.843 108 S CB 1.639 64.991 63.200 0.253 0.000 1.122 108 S HN 1.214 nan 8.310 nan 0.000 0.468 109 V N 3.738 123.953 119.914 0.502 0.000 2.789 109 V HA 0.748 4.870 4.120 0.002 0.000 0.311 109 V C -1.063 175.282 176.094 0.418 0.000 1.073 109 V CA -0.762 61.784 62.300 0.410 0.000 0.921 109 V CB 1.355 33.349 31.823 0.286 0.000 1.009 109 V HN 0.807 nan 8.190 nan 0.000 0.426 110 F N 1.364 121.422 119.950 0.179 0.000 2.603 110 F HA 0.989 5.517 4.527 0.002 0.000 0.317 110 F C -0.132 175.728 175.800 0.100 0.000 1.066 110 F CA -0.812 57.261 58.000 0.122 0.000 0.941 110 F CB 1.956 41.016 39.000 0.100 0.000 1.291 110 F HN 0.574 nan 8.300 nan 0.000 0.472 111 S N 0.397 116.200 115.700 0.170 0.000 2.656 111 S HA 0.812 5.284 4.470 0.002 0.000 0.273 111 S C -1.460 173.202 174.600 0.103 0.000 1.168 111 S CA -0.835 57.399 58.200 0.057 0.000 0.817 111 S CB 1.433 64.642 63.200 0.015 0.000 1.146 111 S HN 0.822 nan 8.310 nan 0.000 0.475 112 S N 0.407 116.151 115.700 0.073 0.000 2.566 112 S HA 0.737 5.208 4.470 0.002 0.000 0.298 112 S C -0.210 174.416 174.600 0.043 0.000 1.083 112 S CA -0.492 57.755 58.200 0.077 0.000 0.978 112 S CB 1.774 65.046 63.200 0.120 0.000 1.073 112 S HN 0.897 nan 8.310 nan 0.000 0.491 113 T N 1.314 115.881 114.554 0.022 0.000 2.813 113 T HA 0.606 4.957 4.350 0.002 0.000 0.297 113 T C 0.398 175.099 174.700 0.002 0.000 1.036 113 T CA 0.026 62.126 62.100 0.000 0.000 1.044 113 T CB 0.241 69.098 68.868 -0.017 0.000 0.993 113 T HN 0.732 nan 8.240 nan 0.000 0.535 114 G N 0.494 109.275 108.800 -0.032 0.000 2.949 114 G HA2 0.505 4.467 3.960 0.002 0.000 0.285 114 G HA3 0.505 4.467 3.960 0.002 0.000 0.285 114 G C -0.413 174.427 174.900 -0.100 0.000 1.395 114 G CA -0.574 44.486 45.100 -0.066 0.000 0.901 114 G HN 0.786 nan 8.290 nan 0.000 0.519 115 T N -0.559 113.898 114.554 -0.162 0.000 2.871 115 T HA 0.390 4.741 4.350 0.002 0.000 0.296 115 T C 1.631 176.250 174.700 -0.135 0.000 0.998 115 T CA 2.155 64.165 62.100 -0.150 0.000 1.162 115 T CB -0.357 68.403 68.868 -0.180 0.000 0.947 115 T HN 2.253 nan 8.240 nan 0.000 0.536 116 G N 3.020 111.787 108.800 -0.055 0.000 2.162 116 G HA2 0.024 3.985 3.960 0.002 0.000 0.260 116 G HA3 0.024 3.985 3.960 0.002 0.000 0.260 116 G C 1.220 176.110 174.900 -0.017 0.000 0.976 116 G CA 0.480 45.571 45.100 -0.017 0.000 0.655 116 G HN 2.055 nan 8.290 nan 0.000 0.533 117 G N -0.881 107.899 108.800 -0.033 0.000 2.496 117 G HA2 0.423 4.384 3.960 0.002 0.000 0.243 117 G HA3 0.423 4.384 3.960 0.002 0.000 0.243 117 G C 1.344 176.231 174.900 -0.022 0.000 1.176 117 G CA 1.886 46.972 45.100 -0.023 0.000 0.940 117 G HN 2.552 nan 8.290 nan 0.000 0.573 118 G N -1.202 107.593 108.800 -0.009 0.000 2.157 118 G HA2 -0.078 3.883 3.960 0.002 0.000 0.239 118 G HA3 -0.078 3.883 3.960 0.002 0.000 0.239 118 G C 1.370 176.263 174.900 -0.011 0.000 0.982 118 G CA 1.584 46.680 45.100 -0.006 0.000 0.650 118 G HN 2.023 nan 8.290 nan 0.000 0.527 119 Q N 0.595 120.390 119.800 -0.008 0.000 2.124 119 Q HA -0.096 4.246 4.340 0.002 0.000 0.202 119 Q C 1.823 177.821 176.000 -0.004 0.000 0.977 119 Q CA 1.973 57.773 55.803 -0.005 0.000 0.850 119 Q CB -0.388 28.353 28.738 0.004 0.000 0.901 119 Q HN 0.703 nan 8.270 nan 0.000 0.429 120 E N 1.000 121.210 120.200 0.017 0.000 2.072 120 E HA -0.197 4.154 4.350 0.002 0.000 0.191 120 E C 2.177 178.761 176.600 -0.027 0.000 0.985 120 E CA 1.186 57.633 56.400 0.078 0.000 0.801 120 E CB -0.064 29.730 29.700 0.156 0.000 0.750 120 E HN 0.472 nan 8.360 nan 0.000 0.452 121 Q N 0.282 120.059 119.800 -0.038 0.000 2.084 121 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 121 Q C 2.068 177.997 176.000 -0.118 0.000 0.978 121 Q CA 1.952 57.707 55.803 -0.081 0.000 0.844 121 Q CB 0.022 28.740 28.738 -0.034 0.000 0.898 121 Q HN 0.168 nan 8.270 nan 0.000 0.426 122 T N 0.728 115.229 114.554 -0.087 0.000 2.699 122 T HA -0.175 4.176 4.350 0.002 0.000 0.268 122 T C 1.675 176.279 174.700 -0.160 0.000 1.036 122 T CA 1.507 63.552 62.100 -0.091 0.000 1.147 122 T CB -0.209 68.627 68.868 -0.054 0.000 0.862 122 T HN 0.269 nan 8.240 nan 0.000 0.446 123 I N 1.453 121.892 120.570 -0.219 0.000 2.163 123 I HA -0.174 3.997 4.170 0.002 0.000 0.240 123 I C 2.978 178.628 176.117 -0.777 0.000 1.081 123 I CA 1.640 62.702 61.300 -0.397 0.000 1.353 123 I CB -0.701 37.097 38.000 -0.338 0.000 1.054 123 I HN 0.392 nan 8.210 nan 0.000 0.407 124 T N -2.626 111.452 114.554 -0.794 0.000 2.867 124 T HA -0.089 4.262 4.350 0.002 0.000 0.268 124 T C 1.977 176.503 174.700 -0.289 0.000 1.057 124 T CA 1.407 63.021 62.100 -0.809 0.000 1.136 124 T CB -0.387 68.078 68.868 -0.671 0.000 0.874 124 T HN 0.140 nan 8.240 nan 0.000 0.466 125 S N 1.322 116.899 115.700 -0.205 0.000 2.382 125 S HA -0.084 4.387 4.470 0.002 0.000 0.228 125 S C 2.288 176.857 174.600 -0.052 0.000 1.027 125 S CA 1.598 59.746 58.200 -0.087 0.000 0.991 125 S CB -0.811 62.343 63.200 -0.075 0.000 0.823 125 S HN 0.700 nan 8.310 nan 0.000 0.469 126 T N 0.910 115.407 114.554 -0.095 0.000 2.777 126 T HA -0.103 4.248 4.350 0.002 0.000 0.266 126 T C 1.321 176.074 174.700 0.089 0.000 1.040 126 T CA 0.997 63.063 62.100 -0.057 0.000 1.141 126 T CB -0.289 68.521 68.868 -0.095 0.000 0.868 126 T HN 0.465 nan 8.240 nan 0.000 0.444 127 W N 1.905 123.166 121.300 -0.064 0.000 2.321 127 W HA -0.102 4.561 4.660 0.005 0.000 0.306 127 W C 2.668 179.182 176.519 -0.009 0.000 1.217 127 W CA 0.646 57.967 57.345 -0.041 0.000 1.257 127 W CB -1.791 27.642 29.460 -0.045 0.000 1.145 127 W HN 0.241 nan 8.180 nan 0.000 0.509 128 T N -0.140 114.559 114.554 0.241 0.000 2.684 128 T HA -0.192 4.159 4.350 0.002 0.000 0.267 128 T C 1.724 176.578 174.700 0.257 0.000 1.036 128 T CA 2.604 64.826 62.100 0.204 0.000 1.148 128 T CB -0.654 68.297 68.868 0.139 0.000 0.863 128 T HN 0.070 nan 8.240 nan 0.000 0.436 129 T N 2.413 117.053 114.554 0.143 0.000 2.708 129 T HA 0.044 4.395 4.350 0.002 0.000 0.266 129 T C 1.989 176.812 174.700 0.206 0.000 1.037 129 T CA 0.916 63.077 62.100 0.101 0.000 1.146 129 T CB -0.442 68.420 68.868 -0.009 0.000 0.865 129 T HN 0.268 nan 8.240 nan 0.000 0.435 130 L N 0.790 122.090 121.223 0.127 0.000 2.141 130 L HA -0.019 4.322 4.340 0.002 0.000 0.209 130 L C 3.044 180.020 176.870 0.176 0.000 1.094 130 L CA 0.932 55.849 54.840 0.130 0.000 0.763 130 L CB -0.723 41.343 42.059 0.013 0.000 0.908 130 L HN 0.238 nan 8.230 nan 0.000 0.437 131 A N -0.765 122.143 122.820 0.148 0.000 1.933 131 A HA -0.231 4.091 4.320 0.002 0.000 0.218 131 A C 2.099 179.746 177.584 0.104 0.000 1.175 131 A CA 1.324 53.408 52.037 0.077 0.000 0.628 131 A CB -0.820 18.204 19.000 0.040 0.000 0.814 131 A HN 0.442 nan 8.150 nan 0.000 0.444 132 H N -1.402 117.743 119.070 0.124 0.000 2.421 132 H HA -0.117 4.441 4.556 0.003 0.000 0.298 132 H C 1.247 176.732 175.328 0.262 0.000 1.087 132 H CA 1.561 57.705 56.048 0.160 0.000 1.330 132 H CB -0.075 29.709 29.762 0.036 0.000 1.388 132 H HN 0.625 nan 8.280 nan 0.000 0.526 133 H N -0.351 118.930 119.070 0.352 0.000 2.547 133 H HA 0.041 4.598 4.556 0.002 0.000 0.266 133 H C 1.294 176.676 175.328 0.091 0.000 0.988 133 H CA 0.677 56.898 56.048 0.288 0.000 1.147 133 H CB 0.385 30.284 29.762 0.228 0.000 1.365 133 H HN 0.551 nan 8.280 nan 0.000 0.589 134 G N 1.452 110.289 108.800 0.061 0.000 2.160 134 G HA2 -0.303 3.659 3.960 0.002 0.000 0.251 134 G HA3 -0.303 3.659 3.960 0.002 0.000 0.251 134 G C 0.352 174.995 174.900 -0.428 0.000 1.008 134 G CA 0.256 45.131 45.100 -0.374 0.000 0.724 134 G HN 0.256 nan 8.290 nan 0.000 0.514 135 M N 0.003 119.526 119.600 -0.128 0.000 2.242 135 M HA 0.370 4.851 4.480 0.002 0.000 0.344 135 M C 0.843 177.067 176.300 -0.127 0.000 1.140 135 M CA -0.333 54.913 55.300 -0.089 0.000 1.160 135 M CB 1.272 33.894 32.600 0.036 0.000 1.491 135 M HN -0.088 nan 8.290 nan 0.000 0.459 136 V N 4.311 124.154 119.914 -0.119 0.000 2.488 136 V HA 0.210 4.331 4.120 0.002 0.000 0.277 136 V C 0.080 176.096 176.094 -0.129 0.000 1.046 136 V CA -0.108 62.117 62.300 -0.125 0.000 0.986 136 V CB 0.531 32.293 31.823 -0.101 0.000 0.989 136 V HN 0.598 nan 8.190 nan 0.000 0.475 137 I N 5.359 125.802 120.570 -0.212 0.000 2.336 137 I HA 0.405 4.577 4.170 0.002 0.000 0.292 137 I C -0.223 175.706 176.117 -0.315 0.000 0.991 137 I CA -0.399 60.697 61.300 -0.340 0.000 1.227 137 I CB 1.861 39.470 38.000 -0.653 0.000 1.366 137 I HN 0.456 nan 8.210 nan 0.000 0.466 138 V N 8.798 128.604 119.914 -0.180 0.000 2.326 138 V HA 0.592 4.713 4.120 0.002 0.000 0.281 138 V C -2.498 173.666 176.094 0.117 0.000 1.015 138 V CA -1.867 60.407 62.300 -0.043 0.000 0.823 138 V CB 1.247 33.039 31.823 -0.053 0.000 1.009 138 V HN 0.486 nan 8.190 nan 0.000 0.436 139 P HA 0.415 nan 4.420 nan 0.000 0.276 139 P C 0.882 178.406 177.300 0.374 0.000 1.261 139 P CA -0.380 62.944 63.100 0.373 0.000 0.800 139 P CB 0.980 32.908 31.700 0.380 0.000 1.066 140 I N -3.832 116.934 120.570 0.327 0.000 3.854 140 I HA 0.324 4.495 4.170 0.002 0.000 0.312 140 I C 1.071 177.240 176.117 0.087 0.000 1.273 140 I CA 0.153 61.614 61.300 0.268 0.000 1.298 140 I CB -0.749 37.423 38.000 0.286 0.000 1.071 140 I HN 0.497 nan 8.210 nan 0.000 0.428 141 G N 2.096 110.927 108.800 0.052 0.000 2.578 141 G HA2 -0.335 3.627 3.960 0.002 0.000 0.275 141 G HA3 -0.335 3.627 3.960 0.002 0.000 0.275 141 G C -0.534 174.224 174.900 -0.236 0.000 1.271 141 G CA 0.474 45.559 45.100 -0.025 0.000 0.941 141 G HN 0.479 nan 8.290 nan 0.000 0.564 142 Y N 1.662 121.920 120.300 -0.069 0.000 2.723 142 Y HA 0.614 5.165 4.550 0.002 0.000 0.374 142 Y C 1.039 176.830 175.900 -0.182 0.000 1.062 142 Y CA 0.317 58.350 58.100 -0.112 0.000 1.321 142 Y CB 0.232 38.644 38.460 -0.080 0.000 1.405 142 Y HN 0.888 nan 8.280 nan 0.000 0.583 157 T N 1.142 115.568 114.554 -0.213 0.000 2.909 157 T HA 0.741 5.092 4.350 0.002 0.000 0.299 157 T C -1.892 172.532 174.700 -0.459 0.000 1.073 157 T CA -1.605 60.263 62.100 -0.386 0.000 0.999 157 T CB 2.476 71.089 68.868 -0.425 0.000 1.098 157 T HN 0.260 nan 8.240 nan 0.000 0.477 158 P HA 0.044 nan 4.420 nan 0.000 0.242 158 P C 0.699 177.977 177.300 -0.036 0.000 1.197 158 P CA 0.648 63.466 63.100 -0.470 0.000 0.765 158 P CB -0.160 31.229 31.700 -0.519 0.000 0.936 159 Y N 0.217 120.548 120.300 0.051 0.000 2.395 159 Y HA 0.227 4.778 4.550 0.002 0.000 0.293 159 Y C 1.665 177.734 175.900 0.282 0.000 1.123 159 Y CA 0.036 58.252 58.100 0.193 0.000 1.227 159 Y CB 0.025 38.380 38.460 -0.175 0.000 1.012 159 Y HN 0.045 nan 8.280 nan 0.000 0.552 160 G N -0.881 108.084 108.800 0.274 0.000 2.328 160 G HA2 0.468 4.429 3.960 0.002 0.000 0.295 160 G HA3 0.468 4.429 3.960 0.002 0.000 0.295 160 G C -1.741 173.266 174.900 0.179 0.000 1.413 160 G CA -0.651 44.616 45.100 0.279 0.000 0.817 160 G HN 0.189 nan 8.290 nan 0.000 0.546 161 A N -0.174 122.769 122.820 0.203 0.000 2.445 161 A HA 0.770 5.091 4.320 0.002 0.000 0.242 161 A C 0.905 178.586 177.584 0.162 0.000 1.075 161 A CA 1.070 53.189 52.037 0.135 0.000 0.777 161 A CB 0.079 19.126 19.000 0.079 0.000 1.013 161 A HN 2.174 nan 8.150 nan 0.000 0.493 162 T N -1.482 113.126 114.554 0.090 0.000 2.883 162 T HA 0.734 5.086 4.350 0.002 0.000 0.296 162 T C -0.455 174.276 174.700 0.053 0.000 1.117 162 T CA -0.336 61.814 62.100 0.084 0.000 1.006 162 T CB 1.833 70.723 68.868 0.038 0.000 1.191 162 T HN 0.980 nan 8.240 nan 0.000 0.508 163 T N 0.562 115.144 114.554 0.047 0.000 2.916 163 T HA 0.505 4.857 4.350 0.002 0.000 0.298 163 T C 0.217 174.902 174.700 -0.024 0.000 1.031 163 T CA -0.876 61.227 62.100 0.005 0.000 0.993 163 T CB 1.282 70.155 68.868 0.009 0.000 1.045 163 T HN 0.758 nan 8.240 nan 0.000 0.454 164 I N 3.333 123.871 120.570 -0.053 0.000 3.735 164 I HA 0.370 4.541 4.170 0.002 0.000 0.310 164 I C 0.997 177.046 176.117 -0.114 0.000 1.270 164 I CA -0.051 61.210 61.300 -0.064 0.000 1.207 164 I CB -0.637 37.331 38.000 -0.054 0.000 1.013 164 I HN 0.715 nan 8.210 nan 0.000 0.452 173 P HA -0.001 nan 4.420 nan 0.000 0.264 173 P C 0.080 177.368 177.300 -0.019 0.000 1.183 173 P CA 0.752 63.839 63.100 -0.022 0.000 0.763 173 P CB 0.967 32.676 31.700 0.016 0.000 0.807 174 S N 2.134 117.818 115.700 -0.028 0.000 2.632 174 S HA 0.106 4.577 4.470 0.002 0.000 0.267 174 S C 1.144 175.733 174.600 -0.019 0.000 1.276 174 S CA -0.533 57.653 58.200 -0.024 0.000 0.998 174 S CB 0.818 64.002 63.200 -0.027 0.000 0.953 174 S HN 0.336 nan 8.310 nan 0.000 0.547 175 Q N 0.770 120.560 119.800 -0.017 0.000 2.124 175 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 175 Q C 2.007 177.997 176.000 -0.017 0.000 0.977 175 Q CA 1.949 57.742 55.803 -0.016 0.000 0.850 175 Q CB -0.609 28.121 28.738 -0.014 0.000 0.901 175 Q HN 0.987 nan 8.270 nan 0.000 0.429 176 E N 0.996 121.185 120.200 -0.018 0.000 2.051 176 E HA -0.195 4.156 4.350 0.002 0.000 0.192 176 E C 1.670 178.258 176.600 -0.020 0.000 0.991 176 E CA 1.250 57.639 56.400 -0.020 0.000 0.799 176 E CB 0.145 29.833 29.700 -0.022 0.000 0.748 176 E HN 0.405 nan 8.360 nan 0.000 0.449 177 E N 0.214 120.402 120.200 -0.020 0.000 2.077 177 E HA -0.183 4.168 4.350 0.002 0.000 0.193 177 E C 2.247 178.836 176.600 -0.019 0.000 0.989 177 E CA 1.094 57.484 56.400 -0.017 0.000 0.800 177 E CB -0.071 29.620 29.700 -0.015 0.000 0.746 177 E HN 0.345 nan 8.360 nan 0.000 0.452 178 L N 0.514 121.723 121.223 -0.024 0.000 2.093 178 L HA -0.159 4.183 4.340 0.002 0.000 0.208 178 L C 2.677 179.531 176.870 -0.027 0.000 1.085 178 L CA 0.815 55.634 54.840 -0.035 0.000 0.755 178 L CB -0.405 41.634 42.059 -0.033 0.000 0.904 178 L HN 0.135 nan 8.230 nan 0.000 0.435 179 S N 0.372 116.065 115.700 -0.013 0.000 2.382 179 S HA -0.160 4.311 4.470 0.002 0.000 0.228 179 S C 1.955 176.574 174.600 0.032 0.000 1.027 179 S CA 1.208 59.410 58.200 0.005 0.000 0.991 179 S CB -0.200 62.999 63.200 -0.001 0.000 0.823 179 S HN 0.308 nan 8.310 nan 0.000 0.469 180 I N 1.452 122.033 120.570 0.018 0.000 2.252 180 I HA -0.096 4.076 4.170 0.002 0.000 0.245 180 I C 2.799 178.959 176.117 0.073 0.000 1.102 180 I CA 0.988 62.317 61.300 0.048 0.000 1.385 180 I CB -0.499 37.504 38.000 0.006 0.000 1.064 180 I HN 0.377 nan 8.210 nan 0.000 0.414 181 A N 0.935 123.750 122.820 -0.009 0.000 1.902 181 A HA -0.213 4.108 4.320 0.002 0.000 0.217 181 A C 2.404 179.935 177.584 -0.088 0.000 1.181 181 A CA 1.506 53.482 52.037 -0.100 0.000 0.623 181 A CB -0.570 18.311 19.000 -0.199 0.000 0.818 181 A HN 0.303 nan 8.150 nan 0.000 0.443 182 R N -2.133 118.342 120.500 -0.043 0.000 2.091 182 R HA -0.184 4.157 4.340 0.002 0.000 0.238 182 R C 2.185 178.489 176.300 0.007 0.000 1.136 182 R CA 1.783 57.865 56.100 -0.030 0.000 0.959 182 R CB -0.628 29.667 30.300 -0.008 0.000 0.856 182 R HN 0.719 nan 8.270 nan 0.000 0.437 183 Y N 1.876 122.162 120.300 -0.024 0.000 2.128 183 Y HA -0.316 4.235 4.550 0.002 0.000 0.284 183 Y C 2.588 178.521 175.900 0.054 0.000 1.154 183 Y CA 2.018 60.122 58.100 0.006 0.000 1.149 183 Y CB -0.336 38.115 38.460 -0.015 0.000 0.976 183 Y HN 0.083 nan 8.280 nan 0.000 0.505 184 Q N -0.290 119.530 119.800 0.033 0.000 2.096 184 Q HA -0.144 4.198 4.340 0.002 0.000 0.204 184 Q C 2.429 178.392 176.000 -0.062 0.000 0.982 184 Q CA 1.859 57.677 55.803 0.025 0.000 0.850 184 Q CB -0.682 28.121 28.738 0.108 0.000 0.901 184 Q HN 0.627 nan 8.270 nan 0.000 0.422 185 G N 0.468 109.211 108.800 -0.096 0.000 2.418 185 G HA2 -0.318 3.643 3.960 0.002 0.000 0.217 185 G HA3 -0.318 3.643 3.960 0.002 0.000 0.217 185 G C 1.209 176.045 174.900 -0.106 0.000 1.158 185 G CA 0.882 45.924 45.100 -0.098 0.000 0.771 185 G HN 0.546 nan 8.290 nan 0.000 0.545 186 E N -0.899 119.220 120.200 -0.135 0.000 2.072 186 E HA -0.175 4.176 4.350 0.002 0.000 0.191 186 E C 2.088 178.610 176.600 -0.129 0.000 0.985 186 E CA 0.745 57.071 56.400 -0.122 0.000 0.801 186 E CB -0.282 29.351 29.700 -0.111 0.000 0.750 186 E HN 0.466 nan 8.360 nan 0.000 0.452 187 Y N 0.838 120.885 120.300 -0.422 0.000 2.163 187 Y HA -0.170 4.382 4.550 0.002 0.000 0.288 187 Y C 2.130 177.925 175.900 -0.175 0.000 1.136 187 Y CA 1.527 59.400 58.100 -0.379 0.000 1.147 187 Y CB -0.669 37.411 38.460 -0.633 0.000 0.987 187 Y HN 0.044 nan 8.280 nan 0.000 0.509 188 V N 0.808 120.562 119.914 -0.267 0.000 2.453 188 V HA -0.084 4.037 4.120 0.002 0.000 0.247 188 V C 2.253 178.231 176.094 -0.193 0.000 1.048 188 V CA 2.046 64.168 62.300 -0.296 0.000 1.049 188 V CB -1.224 30.510 31.823 -0.149 0.000 0.672 188 V HN 0.448 nan 8.190 nan 0.000 0.457 189 A N 0.638 123.382 122.820 -0.126 0.000 1.933 189 A HA 0.013 4.335 4.320 0.002 0.000 0.218 189 A C 2.404 179.938 177.584 -0.083 0.000 1.175 189 A CA 1.897 53.884 52.037 -0.082 0.000 0.628 189 A CB -1.550 17.416 19.000 -0.057 0.000 0.814 189 A HN 0.765 nan 8.150 nan 0.000 0.444 190 G N -0.382 108.361 108.800 -0.095 0.000 2.422 190 G HA2 -0.135 3.826 3.960 0.002 0.000 0.218 190 G HA3 -0.135 3.826 3.960 0.002 0.000 0.218 190 G C 1.451 176.297 174.900 -0.090 0.000 1.146 190 G CA 1.199 46.259 45.100 -0.066 0.000 0.769 190 G HN 0.444 nan 8.290 nan 0.000 0.547 191 L N 1.268 122.386 121.223 -0.175 0.000 2.093 191 L HA 0.248 4.589 4.340 0.002 0.000 0.208 191 L C 3.044 179.850 176.870 -0.107 0.000 1.085 191 L CA 1.879 56.615 54.840 -0.174 0.000 0.755 191 L CB -0.742 41.128 42.059 -0.315 0.000 0.904 191 L HN 0.229 nan 8.230 nan 0.000 0.435 192 A N -1.327 121.435 122.820 -0.098 0.000 1.933 192 A HA -0.138 4.183 4.320 0.002 0.000 0.218 192 A C 2.260 179.823 177.584 -0.035 0.000 1.175 192 A CA 1.923 53.928 52.037 -0.054 0.000 0.628 192 A CB -0.967 18.009 19.000 -0.039 0.000 0.814 192 A HN 0.280 nan 8.150 nan 0.000 0.444 193 V N -0.098 119.795 119.914 -0.036 0.000 2.453 193 V HA -0.207 3.914 4.120 0.002 0.000 0.247 193 V C 2.492 178.575 176.094 -0.019 0.000 1.048 193 V CA 2.262 64.549 62.300 -0.022 0.000 1.049 193 V CB -0.538 31.274 31.823 -0.018 0.000 0.672 193 V HN 0.660 nan 8.190 nan 0.000 0.457 194 K N 0.441 120.826 120.400 -0.025 0.000 2.097 194 K HA -0.123 4.198 4.320 0.002 0.000 0.205 194 K C 2.031 178.622 176.600 -0.015 0.000 1.050 194 K CA 1.557 57.834 56.287 -0.016 0.000 0.938 194 K CB -0.106 32.385 32.500 -0.016 0.000 0.718 194 K HN 0.610 nan 8.250 nan 0.000 0.442 195 L N -1.889 119.322 121.223 -0.021 0.000 2.446 195 L HA 0.161 4.503 4.340 0.002 0.000 0.219 195 L C 1.348 178.213 176.870 -0.008 0.000 1.116 195 L CA 0.628 55.459 54.840 -0.014 0.000 0.844 195 L CB -0.041 42.007 42.059 -0.017 0.000 0.970 195 L HN 0.010 nan 8.230 nan 0.000 0.457 196 N N 0.345 119.039 118.700 -0.010 0.000 2.684 196 N HA 0.398 5.139 4.740 0.002 0.000 0.220 196 N C 0.799 176.305 175.510 -0.006 0.000 1.037 196 N CA 0.993 54.040 53.050 -0.006 0.000 0.975 196 N CB 1.056 39.540 38.487 -0.004 0.000 1.426 196 N HN 0.404 nan 8.380 nan 0.000 0.450 197 G N 0.000 108.796 108.800 -0.007 0.000 5.446 197 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 197 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 197 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925