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 2qwv_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXRNTXRS FILRARSAPT DSQRLLDEIG GKCHTEILAH CXXNSLFTAQ DATA SEQUENCE SHREDVVIHL VLESTRDYSR TITVEANEIS XXXGFHEAAL IALLVKALDA DATA SEQUENCE SVGXGKEQTR VVQPGLTVRT ISFEALLGEL AEHHSLYXXD KKGDSIRDIK DATA SEQUENCE IGPNPCFILT DHXXXXXXXX NSXKRLGVEK ISLGPKXLFA SQCVTLIHNE DATA SEQUENCE IDHQEAGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.607 174.600 0.011 0.000 1.055 -2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 -2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 -1 N N 0.957 119.663 118.700 0.010 0.000 2.483 -1 N HA 0.633 5.373 4.740 0.000 0.000 0.269 -1 N C 0.533 176.051 175.510 0.013 0.000 1.209 -1 N CA 0.188 53.244 53.050 0.011 0.000 0.969 -1 N CB 1.493 39.985 38.487 0.008 0.000 1.173 -1 N HN 0.986 nan 8.380 nan 0.000 0.475 3 N N 1.075 119.786 118.700 0.019 0.000 2.483 3 N HA 0.109 4.849 4.740 0.000 0.000 0.264 3 N C -0.457 175.069 175.510 0.027 0.000 1.197 3 N CA 0.471 53.534 53.050 0.022 0.000 0.927 3 N CB 1.134 39.633 38.487 0.019 0.000 1.065 3 N HN 0.591 nan 8.380 nan 0.000 0.461 7 S N 1.938 117.515 115.700 -0.204 0.000 2.600 7 S HA 0.810 5.280 4.470 0.000 0.000 0.300 7 S C -1.207 173.145 174.600 -0.413 0.000 1.087 7 S CA -0.622 57.466 58.200 -0.187 0.000 0.965 7 S CB 1.255 64.389 63.200 -0.108 0.000 1.089 7 S HN 0.343 nan 8.310 nan 0.000 0.496 8 F N 0.726 120.747 119.950 0.118 0.000 2.576 8 F HA 0.628 5.155 4.527 0.000 0.000 0.313 8 F C -0.472 175.429 175.800 0.168 0.000 1.078 8 F CA -0.801 57.295 58.000 0.160 0.000 0.921 8 F CB 1.309 40.363 39.000 0.090 0.000 1.232 8 F HN 0.297 nan 8.300 nan 0.000 0.459 9 I N 3.727 124.520 120.570 0.373 0.000 2.439 9 I HA 0.291 4.461 4.170 0.000 0.000 0.285 9 I C -1.423 174.868 176.117 0.291 0.000 1.021 9 I CA -0.783 60.711 61.300 0.323 0.000 1.091 9 I CB 1.844 40.015 38.000 0.285 0.000 1.242 9 I HN 0.293 nan 8.210 nan 0.000 0.439 10 L N 7.333 128.692 121.223 0.226 0.000 2.255 10 L HA 0.398 4.738 4.340 0.000 0.000 0.289 10 L C 0.231 177.173 176.870 0.119 0.000 1.046 10 L CA -0.127 54.801 54.840 0.147 0.000 0.816 10 L CB 0.632 42.744 42.059 0.090 0.000 1.197 10 L HN 0.500 nan 8.230 nan 0.000 0.427 11 R N 4.594 125.131 120.500 0.063 0.000 2.419 11 R HA 0.505 4.845 4.340 0.000 0.000 0.305 11 R C -0.487 175.759 176.300 -0.089 0.000 1.242 11 R CA -0.066 55.998 56.100 -0.060 0.000 1.105 11 R CB 0.279 30.386 30.300 -0.323 0.000 1.116 11 R HN 0.806 nan 8.270 nan 0.000 0.523 12 A N 4.884 127.676 122.820 -0.046 0.000 2.910 12 A HA 0.132 4.452 4.320 0.000 0.000 0.316 12 A C 1.112 178.669 177.584 -0.044 0.000 1.493 12 A CA -0.506 51.490 52.037 -0.067 0.000 1.150 12 A CB 0.074 19.058 19.000 -0.026 0.000 1.159 12 A HN 0.942 nan 8.150 nan 0.000 0.526 13 R N 1.370 121.840 120.500 -0.050 0.000 2.115 13 R HA -0.100 4.240 4.340 0.000 0.000 0.226 13 R C 1.852 178.188 176.300 0.061 0.000 1.100 13 R CA 1.913 58.041 56.100 0.047 0.000 0.980 13 R CB -0.000 30.418 30.300 0.196 0.000 0.875 13 R HN 0.692 nan 8.270 nan 0.000 0.445 14 S N -0.432 115.297 115.700 0.049 0.000 2.561 14 S HA 0.185 4.655 4.470 0.000 0.000 0.225 14 S C 0.612 175.225 174.600 0.021 0.000 0.977 14 S CA 0.054 58.286 58.200 0.053 0.000 0.926 14 S CB 0.282 63.526 63.200 0.072 0.000 0.769 14 S HN 0.343 nan 8.310 nan 0.000 0.533 15 A N 3.774 126.598 122.820 0.008 0.000 2.354 15 A HA 0.575 4.895 4.320 0.000 0.000 0.281 15 A C -2.391 175.199 177.584 0.009 0.000 1.174 15 A CA -1.997 50.042 52.037 0.003 0.000 0.828 15 A CB 0.036 19.035 19.000 -0.002 0.000 1.099 15 A HN 0.327 nan 8.150 nan 0.000 0.516 16 P HA 0.011 nan 4.420 nan 0.000 0.265 16 P C 0.891 178.197 177.300 0.010 0.000 1.193 16 P CA 0.398 63.501 63.100 0.005 0.000 0.765 16 P CB 0.564 32.263 31.700 -0.002 0.000 0.823 17 T N -1.697 112.866 114.554 0.014 0.000 3.148 17 T HA -0.015 4.335 4.350 0.000 0.000 0.253 17 T C 0.373 175.082 174.700 0.015 0.000 1.134 17 T CA 0.088 62.200 62.100 0.021 0.000 1.051 17 T CB -0.573 68.313 68.868 0.030 0.000 0.959 17 T HN 0.318 nan 8.240 nan 0.000 0.525 18 D N 1.157 121.561 120.400 0.008 0.000 2.316 18 D HA 0.345 4.985 4.640 0.000 0.000 0.245 18 D C 1.356 177.657 176.300 0.002 0.000 1.171 18 D CA -0.087 53.916 54.000 0.005 0.000 0.856 18 D CB 1.323 42.123 40.800 0.000 0.000 1.090 18 D HN -0.002 nan 8.370 nan 0.000 0.476 19 S N 3.149 118.852 115.700 0.004 0.000 2.381 19 S HA -0.347 4.123 4.470 0.000 0.000 0.230 19 S C 1.674 176.272 174.600 -0.004 0.000 1.052 19 S CA 2.129 60.329 58.200 0.001 0.000 1.068 19 S CB -0.210 62.991 63.200 0.002 0.000 0.918 19 S HN 0.674 nan 8.310 nan 0.000 0.448 20 Q N 0.910 120.708 119.800 -0.004 0.000 2.096 20 Q HA 0.104 4.444 4.340 0.000 0.000 0.197 20 Q C 2.264 178.258 176.000 -0.010 0.000 0.964 20 Q CA 2.265 58.064 55.803 -0.007 0.000 0.838 20 Q CB -0.860 27.874 28.738 -0.006 0.000 0.906 20 Q HN 0.566 nan 8.270 nan 0.000 0.444 21 R N 0.424 120.918 120.500 -0.009 0.000 2.293 21 R HA -0.014 4.326 4.340 0.000 0.000 0.219 21 R C 2.003 178.294 176.300 -0.015 0.000 1.091 21 R CA 1.377 57.469 56.100 -0.012 0.000 1.004 21 R CB -1.340 28.954 30.300 -0.009 0.000 0.865 21 R HN 0.433 nan 8.270 nan 0.000 0.469 22 L N -0.222 120.993 121.223 -0.013 0.000 2.034 22 L HA 0.117 4.457 4.340 0.000 0.000 0.203 22 L C 2.368 179.224 176.870 -0.024 0.000 1.074 22 L CA 1.447 56.277 54.840 -0.017 0.000 0.748 22 L CB -0.191 41.861 42.059 -0.012 0.000 0.905 22 L HN 0.327 nan 8.230 nan 0.000 0.439 23 L N -0.357 120.853 121.223 -0.021 0.000 2.191 23 L HA -0.196 4.144 4.340 0.000 0.000 0.212 23 L C 1.996 178.850 176.870 -0.026 0.000 1.103 23 L CA 0.916 55.742 54.840 -0.023 0.000 0.769 23 L CB -0.830 41.218 42.059 -0.018 0.000 0.908 23 L HN 0.275 nan 8.230 nan 0.000 0.438 24 D N -0.176 120.209 120.400 -0.026 0.000 2.178 24 D HA -0.128 4.512 4.640 0.000 0.000 0.202 24 D C 1.951 178.225 176.300 -0.043 0.000 0.974 24 D CA 0.893 54.875 54.000 -0.029 0.000 0.841 24 D CB 0.038 40.824 40.800 -0.025 0.000 0.953 24 D HN 0.263 nan 8.370 nan 0.000 0.478 25 E N 0.325 120.497 120.200 -0.047 0.000 2.502 25 E HA 0.027 4.377 4.350 0.000 0.000 0.194 25 E C 0.503 177.052 176.600 -0.085 0.000 1.062 25 E CA -0.165 56.193 56.400 -0.070 0.000 0.867 25 E CB 0.319 29.985 29.700 -0.057 0.000 0.888 25 E HN 0.324 nan 8.360 nan 0.000 0.510 26 I N 1.345 121.879 120.570 -0.061 0.000 2.664 26 I HA -0.030 4.140 4.170 0.000 0.000 0.284 26 I C 1.522 177.604 176.117 -0.058 0.000 1.154 26 I CA 0.846 62.116 61.300 -0.050 0.000 1.402 26 I CB -0.443 37.535 38.000 -0.037 0.000 1.395 26 I HN 0.207 nan 8.210 nan 0.000 0.545 27 G N 4.782 113.547 108.800 -0.057 0.000 2.184 27 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 27 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 27 G C 0.624 175.383 174.900 -0.235 0.000 0.975 27 G CA 0.148 45.208 45.100 -0.067 0.000 0.642 27 G HN 0.945 nan 8.290 nan 0.000 0.536 28 G N -1.422 107.203 108.800 -0.293 0.000 2.557 28 G HA2 0.662 4.622 3.960 0.000 0.000 0.292 28 G HA3 0.662 4.622 3.960 0.000 0.000 0.292 28 G C 1.022 175.617 174.900 -0.509 0.000 1.237 28 G CA 0.813 45.735 45.100 -0.296 0.000 0.978 28 G HN 1.188 nan 8.290 nan 0.000 0.498 29 K N -1.302 118.941 120.400 -0.261 0.000 2.160 29 K HA -0.150 4.170 4.320 0.000 0.000 0.206 29 K C 2.231 178.798 176.600 -0.055 0.000 1.047 29 K CA 2.186 58.389 56.287 -0.140 0.000 0.930 29 K CB -1.207 31.279 32.500 -0.023 0.000 0.720 29 K HN 0.504 nan 8.250 nan 0.000 0.450 30 C N -0.662 118.589 119.300 -0.082 0.000 2.539 30 C HA 0.144 4.604 4.460 0.000 0.000 0.268 30 C C 0.272 175.293 174.990 0.052 0.000 1.395 30 C CA -0.372 58.649 59.018 0.004 0.000 1.757 30 C CB -1.278 26.456 27.740 -0.010 0.000 1.851 30 C HN 0.778 nan 8.230 nan 0.000 0.545 31 H N 0.382 119.454 119.070 0.003 0.000 2.631 31 H HA -0.156 4.400 4.556 0.000 0.000 0.322 31 H C 1.111 176.421 175.328 -0.029 0.000 1.035 31 H CA 1.070 57.115 56.048 -0.005 0.000 1.070 31 H CB -1.259 28.513 29.762 0.016 0.000 1.622 31 H HN 0.397 nan 8.280 nan 0.000 0.373 32 T N 0.800 115.363 114.554 0.015 0.000 3.088 32 T HA -0.053 4.297 4.350 0.000 0.000 0.259 32 T C 1.572 176.236 174.700 -0.061 0.000 1.122 32 T CA 1.128 63.215 62.100 -0.021 0.000 1.095 32 T CB 0.243 69.090 68.868 -0.036 0.000 0.930 32 T HN 0.507 nan 8.240 nan 0.000 0.508 33 E N 1.927 122.087 120.200 -0.068 0.000 2.110 33 E HA -0.092 4.258 4.350 0.000 0.000 0.193 33 E C 2.123 178.520 176.600 -0.338 0.000 0.988 33 E CA 0.909 57.174 56.400 -0.224 0.000 0.804 33 E CB -0.687 28.944 29.700 -0.116 0.000 0.745 33 E HN 0.670 nan 8.360 nan 0.000 0.458 34 I N -0.619 119.896 120.570 -0.092 0.000 2.315 34 I HA -0.292 3.878 4.170 0.000 0.000 0.251 34 I C 1.849 177.938 176.117 -0.047 0.000 1.125 34 I CA 1.478 62.770 61.300 -0.014 0.000 1.392 34 I CB -0.530 37.477 38.000 0.011 0.000 1.065 34 I HN 0.054 nan 8.210 nan 0.000 0.424 35 L N 1.674 122.855 121.223 -0.070 0.000 2.017 35 L HA -0.147 4.193 4.340 0.000 0.000 0.208 35 L C 3.184 180.012 176.870 -0.071 0.000 1.073 35 L CA 1.592 56.401 54.840 -0.051 0.000 0.745 35 L CB -1.082 40.954 42.059 -0.038 0.000 0.894 35 L HN 0.360 nan 8.230 nan 0.000 0.432 36 A N -0.253 122.475 122.820 -0.153 0.000 1.898 36 A HA -0.208 4.112 4.320 0.000 0.000 0.216 36 A C 1.978 179.512 177.584 -0.083 0.000 1.181 36 A CA 1.554 53.502 52.037 -0.148 0.000 0.620 36 A CB -0.937 17.926 19.000 -0.228 0.000 0.819 36 A HN 0.495 nan 8.150 nan 0.000 0.442 37 H N -1.187 117.876 119.070 -0.010 0.000 2.353 37 H HA -0.063 4.493 4.556 0.000 0.000 0.300 37 H C 1.301 176.618 175.328 -0.017 0.000 1.090 37 H CA 0.463 56.504 56.048 -0.012 0.000 1.327 37 H CB -0.368 29.356 29.762 -0.064 0.000 1.383 37 H HN 0.470 nan 8.280 nan 0.000 0.508 42 S N 0.299 115.951 115.700 -0.079 0.000 2.496 42 S HA 0.205 4.675 4.470 0.000 0.000 0.224 42 S C 1.474 176.128 174.600 0.090 0.000 0.996 42 S CA 0.533 58.678 58.200 -0.093 0.000 0.927 42 S CB 0.063 62.977 63.200 -0.478 0.000 0.774 42 S HN 0.258 nan 8.310 nan 0.000 0.524 43 L N -1.455 119.704 121.223 -0.107 0.000 2.840 43 L HA 0.531 4.871 4.340 0.000 0.000 0.249 43 L C -0.710 175.869 176.870 -0.486 0.000 1.119 43 L CA -0.152 54.490 54.840 -0.330 0.000 0.930 43 L CB 0.338 42.038 42.059 -0.599 0.000 1.295 43 L HN 0.143 nan 8.230 nan 0.000 0.534 44 F N 0.608 120.547 119.950 -0.019 0.000 2.482 44 F HA 0.521 5.048 4.527 0.000 0.000 0.331 44 F C 0.742 176.459 175.800 -0.138 0.000 1.115 44 F CA -0.995 56.962 58.000 -0.071 0.000 0.955 44 F CB 1.720 40.646 39.000 -0.123 0.000 1.136 44 F HN -0.177 nan 8.300 nan 0.000 0.452 45 T N -1.170 113.414 114.554 0.051 0.000 2.870 45 T HA 0.707 5.057 4.350 0.000 0.000 0.277 45 T C 1.101 175.764 174.700 -0.063 0.000 1.000 45 T CA -0.198 61.878 62.100 -0.040 0.000 0.982 45 T CB 1.342 70.165 68.868 -0.075 0.000 1.249 45 T HN 0.547 nan 8.240 nan 0.000 0.589 46 A N 0.199 122.971 122.820 -0.080 0.000 1.845 46 A HA -0.099 4.221 4.320 0.000 0.000 0.215 46 A C 2.427 179.986 177.584 -0.042 0.000 1.195 46 A CA 1.857 53.844 52.037 -0.084 0.000 0.616 46 A CB -1.371 17.595 19.000 -0.057 0.000 0.832 46 A HN 0.896 nan 8.150 nan 0.000 0.443 47 Q N -0.608 119.177 119.800 -0.026 0.000 1.993 47 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 47 Q C 0.727 176.732 176.000 0.009 0.000 0.984 47 Q CA 1.356 57.154 55.803 -0.009 0.000 0.837 47 Q CB -0.046 28.681 28.738 -0.019 0.000 0.902 47 Q HN 0.611 nan 8.270 nan 0.000 0.423 48 S N -1.038 114.660 115.700 -0.004 0.000 2.841 48 S HA 0.334 4.804 4.470 0.000 0.000 0.318 48 S C -0.934 173.718 174.600 0.086 0.000 1.127 48 S CA -0.861 57.335 58.200 -0.006 0.000 0.883 48 S CB 0.851 63.964 63.200 -0.145 0.000 1.271 48 S HN 0.451 nan 8.310 nan 0.000 0.567 49 H N -0.076 119.044 119.070 0.083 0.000 2.482 49 H HA 0.642 5.198 4.556 0.000 0.000 0.344 49 H C -0.316 174.972 175.328 -0.067 0.000 1.151 49 H CA -0.716 55.326 56.048 -0.009 0.000 1.300 49 H CB 0.414 30.137 29.762 -0.064 0.000 1.494 49 H HN 0.281 nan 8.280 nan 0.000 0.542 50 R N 1.730 122.195 120.500 -0.057 0.000 2.490 50 R HA 0.122 4.462 4.340 0.000 0.000 0.280 50 R C -0.254 176.074 176.300 0.047 0.000 1.077 50 R CA -0.371 55.673 56.100 -0.093 0.000 1.065 50 R CB 0.606 30.831 30.300 -0.126 0.000 1.003 50 R HN 0.735 nan 8.270 nan 0.000 0.470 51 E N 1.718 121.903 120.200 -0.026 0.000 2.343 51 E HA 0.001 4.351 4.350 0.000 0.000 0.269 51 E C -0.746 175.901 176.600 0.078 0.000 1.047 51 E CA -0.347 56.093 56.400 0.067 0.000 0.874 51 E CB 0.589 30.299 29.700 0.017 0.000 1.033 51 E HN 0.437 nan 8.360 nan 0.000 0.409 52 D N 0.668 121.123 120.400 0.093 0.000 2.828 52 D HA -0.135 4.505 4.640 0.000 0.000 0.241 52 D C -1.375 174.987 176.300 0.103 0.000 1.142 52 D CA 0.536 54.585 54.000 0.082 0.000 0.755 52 D CB -0.939 39.902 40.800 0.069 0.000 1.014 52 D HN 0.042 nan 8.370 nan 0.000 0.420 53 V N 0.045 120.022 119.914 0.104 0.000 2.841 53 V HA 0.646 4.766 4.120 0.000 0.000 0.310 53 V C 0.237 176.377 176.094 0.077 0.000 1.090 53 V CA -0.855 61.533 62.300 0.147 0.000 0.930 53 V CB 2.924 34.883 31.823 0.227 0.000 1.014 53 V HN 0.019 nan 8.190 nan 0.000 0.425 54 V N 4.965 124.914 119.914 0.060 0.000 2.577 54 V HA 0.550 4.670 4.120 0.000 0.000 0.303 54 V C -0.604 175.439 176.094 -0.084 0.000 1.042 54 V CA -0.452 61.803 62.300 -0.075 0.000 0.872 54 V CB 2.030 33.767 31.823 -0.143 0.000 0.998 54 V HN 0.781 nan 8.190 nan 0.000 0.423 55 I N 4.401 124.898 120.570 -0.122 0.000 2.441 55 I HA 0.570 4.740 4.170 0.000 0.000 0.295 55 I C -0.821 175.156 176.117 -0.233 0.000 0.994 55 I CA -0.372 60.892 61.300 -0.061 0.000 1.144 55 I CB 1.084 39.114 38.000 0.050 0.000 1.314 55 I HN 0.637 nan 8.210 nan 0.000 0.445 56 H N 7.924 127.056 119.070 0.104 0.000 2.511 56 H HA 0.413 4.970 4.556 0.000 0.000 0.328 56 H C -1.129 174.255 175.328 0.094 0.000 1.044 56 H CA -0.548 55.545 56.048 0.076 0.000 1.212 56 H CB 1.683 31.477 29.762 0.053 0.000 1.428 56 H HN 0.427 nan 8.280 nan 0.000 0.483 57 L N 3.469 124.796 121.223 0.174 0.000 2.305 57 L HA 0.288 4.628 4.340 0.000 0.000 0.284 57 L C 0.040 176.990 176.870 0.132 0.000 1.013 57 L CA -0.767 54.151 54.840 0.130 0.000 0.819 57 L CB 1.701 43.806 42.059 0.076 0.000 1.227 57 L HN 0.279 nan 8.230 nan 0.000 0.417 58 V N 4.971 124.969 119.914 0.141 0.000 2.294 58 V HA 0.277 4.397 4.120 0.000 0.000 0.272 58 V C -0.102 176.044 176.094 0.086 0.000 1.027 58 V CA -0.470 61.914 62.300 0.139 0.000 0.823 58 V CB 1.088 33.045 31.823 0.223 0.000 1.030 58 V HN 0.391 nan 8.190 nan 0.000 0.457 59 L N 4.747 126.013 121.223 0.072 0.000 2.278 59 L HA 0.388 4.728 4.340 0.000 0.000 0.287 59 L C 1.203 178.104 176.870 0.052 0.000 1.072 59 L CA 0.738 55.608 54.840 0.049 0.000 0.819 59 L CB 0.697 42.781 42.059 0.042 0.000 1.176 59 L HN 0.612 nan 8.230 nan 0.000 0.435 60 E N 0.581 120.804 120.200 0.039 0.000 2.244 60 E HA 0.039 4.389 4.350 0.000 0.000 0.196 60 E C 0.438 177.059 176.600 0.034 0.000 0.939 60 E CA 0.029 56.455 56.400 0.043 0.000 0.884 60 E CB 0.487 30.206 29.700 0.032 0.000 0.850 60 E HN 0.523 nan 8.360 nan 0.000 0.481 61 S N 1.307 117.023 115.700 0.026 0.000 2.519 61 S HA 0.036 4.506 4.470 0.000 0.000 0.310 61 S C -0.324 174.283 174.600 0.011 0.000 1.201 61 S CA 0.291 58.502 58.200 0.018 0.000 1.179 61 S CB -0.151 63.060 63.200 0.017 0.000 1.104 61 S HN 0.139 nan 8.310 nan 0.000 0.527 62 T N 2.492 117.047 114.554 0.003 0.000 2.843 62 T HA 0.620 4.970 4.350 0.000 0.000 0.302 62 T C 0.918 175.598 174.700 -0.034 0.000 1.232 62 T CA -0.075 62.019 62.100 -0.011 0.000 1.009 62 T CB 1.211 70.077 68.868 -0.004 0.000 1.254 62 T HN 0.522 nan 8.240 nan 0.000 0.504 63 R N 1.048 121.517 120.500 -0.050 0.000 2.200 63 R HA 0.204 4.544 4.340 0.000 0.000 0.208 63 R C 1.124 177.340 176.300 -0.139 0.000 1.033 63 R CA 2.159 58.215 56.100 -0.073 0.000 1.000 63 R CB -0.907 29.358 30.300 -0.059 0.000 0.906 63 R HN 0.864 nan 8.270 nan 0.000 0.462 64 D N -2.691 117.592 120.400 -0.195 0.000 2.906 64 D HA 0.113 4.753 4.640 0.000 0.000 0.162 64 D C -0.473 175.553 176.300 -0.456 0.000 1.360 64 D CA -0.086 53.645 54.000 -0.449 0.000 1.565 64 D CB -0.303 40.128 40.800 -0.616 0.000 1.429 64 D HN 0.260 nan 8.370 nan 0.000 0.185 65 Y N 1.308 121.619 120.300 0.019 0.000 2.419 65 Y HA 0.519 5.069 4.550 0.000 0.000 0.328 65 Y C 0.937 176.853 175.900 0.027 0.000 1.162 65 Y CA -1.198 56.916 58.100 0.024 0.000 1.174 65 Y CB 1.592 40.065 38.460 0.022 0.000 1.228 65 Y HN 0.161 nan 8.280 nan 0.000 0.473 66 S N 2.392 118.213 115.700 0.200 0.000 2.592 66 S HA 0.525 4.995 4.470 0.000 0.000 0.271 66 S C -0.340 174.337 174.600 0.129 0.000 1.326 66 S CA -1.085 57.194 58.200 0.132 0.000 1.024 66 S CB 0.704 63.974 63.200 0.117 0.000 0.921 66 S HN 0.461 nan 8.310 nan 0.000 0.527 67 R N 1.519 122.077 120.500 0.098 0.000 2.294 67 R HA 0.453 4.793 4.340 0.000 0.000 0.319 67 R C -0.643 175.707 176.300 0.083 0.000 0.984 67 R CA -0.410 55.741 56.100 0.084 0.000 0.861 67 R CB 0.789 31.131 30.300 0.069 0.000 1.104 67 R HN 0.697 nan 8.270 nan 0.000 0.451 68 T N 4.535 119.137 114.554 0.080 0.000 2.781 68 T HA 0.442 4.792 4.350 0.000 0.000 0.305 68 T C 0.613 175.370 174.700 0.094 0.000 1.001 68 T CA -0.364 61.792 62.100 0.093 0.000 0.950 68 T CB 0.252 69.166 68.868 0.076 0.000 0.955 68 T HN 0.321 nan 8.240 nan 0.000 0.471 69 I N 3.565 124.194 120.570 0.098 0.000 2.297 69 I HA 0.219 4.389 4.170 0.000 0.000 0.291 69 I C 0.503 176.675 176.117 0.092 0.000 1.033 69 I CA -0.313 61.034 61.300 0.079 0.000 1.253 69 I CB 0.981 39.013 38.000 0.053 0.000 1.396 69 I HN 0.428 nan 8.210 nan 0.000 0.476 70 T N 6.264 120.871 114.554 0.088 0.000 2.753 70 T HA 0.378 4.728 4.350 0.000 0.000 0.297 70 T C -0.019 174.672 174.700 -0.016 0.000 0.981 70 T CA -0.422 61.710 62.100 0.054 0.000 0.956 70 T CB 0.883 69.842 68.868 0.151 0.000 0.936 70 T HN 0.154 nan 8.240 nan 0.000 0.463 71 V N 4.286 124.163 119.914 -0.062 0.000 2.427 71 V HA 0.406 4.526 4.120 0.000 0.000 0.286 71 V C 0.196 176.240 176.094 -0.084 0.000 1.034 71 V CA -0.810 61.454 62.300 -0.059 0.000 0.893 71 V CB 1.368 33.161 31.823 -0.049 0.000 0.982 71 V HN 0.812 nan 8.190 nan 0.000 0.452 72 E N 2.662 122.822 120.200 -0.067 0.000 2.155 72 E HA 0.513 4.863 4.350 0.000 0.000 0.264 72 E C 0.695 177.245 176.600 -0.083 0.000 0.886 72 E CA -0.483 55.881 56.400 -0.060 0.000 0.752 72 E CB 1.949 31.628 29.700 -0.034 0.000 1.133 72 E HN 0.763 nan 8.360 nan 0.000 0.414 73 A N 3.762 126.532 122.820 -0.084 0.000 2.024 73 A HA -0.237 4.083 4.320 0.000 0.000 0.220 73 A C 1.595 179.061 177.584 -0.197 0.000 1.164 73 A CA 1.447 53.391 52.037 -0.155 0.000 0.643 73 A CB -0.240 18.732 19.000 -0.046 0.000 0.806 73 A HN 0.490 nan 8.150 nan 0.000 0.451 74 N N -0.117 118.543 118.700 -0.066 0.000 2.106 74 N HA -0.095 4.645 4.740 0.000 0.000 0.188 74 N C 1.217 176.690 175.510 -0.062 0.000 1.029 74 N CA 1.583 54.617 53.050 -0.028 0.000 0.848 74 N CB -0.292 38.209 38.487 0.022 0.000 1.007 74 N HN 0.572 nan 8.380 nan 0.000 0.423 75 E N -0.257 119.907 120.200 -0.060 0.000 2.481 75 E HA 0.181 4.531 4.350 0.000 0.000 0.198 75 E C -0.048 176.515 176.600 -0.062 0.000 1.027 75 E CA -0.186 56.186 56.400 -0.047 0.000 0.900 75 E CB 0.237 29.924 29.700 -0.022 0.000 0.993 75 E HN 0.122 nan 8.360 nan 0.000 0.482 76 I N 1.162 121.671 120.570 -0.102 0.000 2.571 76 I HA 0.127 4.297 4.170 0.000 0.000 0.282 76 I C 0.472 176.545 176.117 -0.074 0.000 1.085 76 I CA 0.046 61.296 61.300 -0.083 0.000 1.677 76 I CB -1.154 36.791 38.000 -0.090 0.000 1.460 76 I HN -0.001 nan 8.210 nan 0.000 0.693 82 F N -0.060 119.688 119.950 -0.338 0.000 2.641 82 F HA 0.440 4.967 4.527 -0.000 0.000 0.302 82 F C 0.842 176.544 175.800 -0.163 0.000 1.098 82 F CA -0.436 57.330 58.000 -0.390 0.000 1.318 82 F CB -0.888 37.716 39.000 -0.660 0.000 1.035 82 F HN 0.556 nan 8.300 nan 0.000 0.551 83 H N -1.514 117.396 119.070 -0.268 0.000 2.546 83 H HA 0.333 4.889 4.556 0.000 0.000 0.365 83 H C 0.935 176.228 175.328 -0.057 0.000 1.220 83 H CA -0.522 55.440 56.048 -0.144 0.000 1.386 83 H CB 0.582 30.211 29.762 -0.222 0.000 1.510 83 H HN 0.157 nan 8.280 nan 0.000 0.591 84 E N 0.868 121.097 120.200 0.048 0.000 2.097 84 E HA -0.282 4.068 4.350 0.000 0.000 0.196 84 E C 2.147 178.707 176.600 -0.066 0.000 1.000 84 E CA 1.481 57.853 56.400 -0.046 0.000 0.804 84 E CB -0.188 29.493 29.700 -0.032 0.000 0.740 84 E HN 0.773 nan 8.360 nan 0.000 0.454 85 A N 1.217 124.054 122.820 0.029 0.000 1.929 85 A HA 0.027 4.347 4.320 0.000 0.000 0.216 85 A C 2.351 179.874 177.584 -0.101 0.000 1.176 85 A CA 1.379 53.425 52.037 0.015 0.000 0.628 85 A CB -0.370 18.704 19.000 0.124 0.000 0.816 85 A HN 0.278 nan 8.150 nan 0.000 0.444 86 A N -0.375 122.219 122.820 -0.376 0.000 1.930 86 A HA 0.069 4.389 4.320 0.000 0.000 0.217 86 A C 2.128 179.589 177.584 -0.205 0.000 1.175 86 A CA 1.381 53.195 52.037 -0.371 0.000 0.627 86 A CB -0.453 18.109 19.000 -0.731 0.000 0.815 86 A HN 0.451 nan 8.150 nan 0.000 0.443 87 L N -0.483 120.626 121.223 -0.191 0.000 2.127 87 L HA -0.037 4.303 4.340 0.000 0.000 0.203 87 L C 2.265 179.101 176.870 -0.056 0.000 1.080 87 L CA 0.347 55.144 54.840 -0.071 0.000 0.768 87 L CB -0.391 41.655 42.059 -0.021 0.000 0.924 87 L HN 0.242 nan 8.230 nan 0.000 0.444 88 I N 0.757 121.282 120.570 -0.075 0.000 2.315 88 I HA -0.332 3.838 4.170 0.000 0.000 0.251 88 I C 2.762 178.855 176.117 -0.040 0.000 1.125 88 I CA 1.681 62.947 61.300 -0.057 0.000 1.392 88 I CB -1.144 36.818 38.000 -0.063 0.000 1.065 88 I HN 0.240 nan 8.210 nan 0.000 0.424 89 A N 0.427 123.220 122.820 -0.045 0.000 1.898 89 A HA -0.181 4.139 4.320 0.000 0.000 0.216 89 A C 2.232 179.804 177.584 -0.019 0.000 1.181 89 A CA 1.042 53.062 52.037 -0.029 0.000 0.620 89 A CB -0.721 18.260 19.000 -0.031 0.000 0.819 89 A HN 0.310 nan 8.150 nan 0.000 0.442 90 L N -0.205 121.005 121.223 -0.021 0.000 2.079 90 L HA -0.134 4.206 4.340 0.000 0.000 0.210 90 L C 2.369 179.236 176.870 -0.004 0.000 1.081 90 L CA 1.436 56.272 54.840 -0.008 0.000 0.752 90 L CB -0.805 41.253 42.059 -0.002 0.000 0.896 90 L HN 0.415 nan 8.230 nan 0.000 0.433 91 L N -1.609 119.610 121.223 -0.007 0.000 1.988 91 L HA -0.179 4.161 4.340 0.000 0.000 0.207 91 L C 2.600 179.471 176.870 0.000 0.000 1.071 91 L CA 1.421 56.260 54.840 -0.002 0.000 0.744 91 L CB -0.892 41.163 42.059 -0.007 0.000 0.893 91 L HN 0.280 nan 8.230 nan 0.000 0.433 92 V N -0.910 119.001 119.914 -0.005 0.000 2.317 92 V HA -0.365 3.755 4.120 0.000 0.000 0.251 92 V C 2.506 178.601 176.094 0.002 0.000 1.065 92 V CA 2.443 64.742 62.300 -0.002 0.000 1.049 92 V CB -0.817 31.003 31.823 -0.006 0.000 0.651 92 V HN 0.512 nan 8.190 nan 0.000 0.450 93 K N 1.001 121.401 120.400 0.001 0.000 2.044 93 K HA -0.163 4.157 4.320 0.000 0.000 0.210 93 K C 2.205 178.810 176.600 0.008 0.000 1.049 93 K CA 2.148 58.437 56.287 0.004 0.000 0.927 93 K CB -0.673 31.829 32.500 0.002 0.000 0.713 93 K HN 0.635 nan 8.250 nan 0.000 0.443 94 A N 0.481 123.307 122.820 0.010 0.000 1.968 94 A HA -0.061 4.259 4.320 0.000 0.000 0.217 94 A C 1.966 179.561 177.584 0.019 0.000 1.169 94 A CA 0.840 52.886 52.037 0.015 0.000 0.638 94 A CB -0.392 18.618 19.000 0.017 0.000 0.812 94 A HN 0.301 nan 8.150 nan 0.000 0.446 95 L N 0.304 121.538 121.223 0.017 0.000 2.056 95 L HA -0.132 4.208 4.340 0.000 0.000 0.207 95 L C 1.669 178.550 176.870 0.018 0.000 1.078 95 L CA 1.974 56.826 54.840 0.020 0.000 0.749 95 L CB -0.868 41.200 42.059 0.015 0.000 0.901 95 L HN 0.336 nan 8.230 nan 0.000 0.433 96 D N -0.566 119.842 120.400 0.013 0.000 2.178 96 D HA -0.119 4.521 4.640 0.000 0.000 0.201 96 D C 2.026 178.335 176.300 0.015 0.000 0.980 96 D CA 1.373 55.380 54.000 0.012 0.000 0.842 96 D CB 0.007 40.812 40.800 0.008 0.000 0.948 96 D HN 0.361 nan 8.370 nan 0.000 0.472 97 A N 0.427 123.256 122.820 0.015 0.000 2.208 97 A HA -0.008 4.312 4.320 0.000 0.000 0.209 97 A C 2.082 179.678 177.584 0.021 0.000 1.161 97 A CA 1.121 53.167 52.037 0.016 0.000 0.782 97 A CB -0.170 18.838 19.000 0.014 0.000 0.816 97 A HN 0.243 nan 8.150 nan 0.000 0.477 98 S N -1.114 114.601 115.700 0.026 0.000 2.517 98 S HA 0.139 4.609 4.470 0.000 0.000 0.214 98 S C 0.646 175.269 174.600 0.040 0.000 0.991 98 S CA 0.356 58.577 58.200 0.034 0.000 0.906 98 S CB -0.754 62.471 63.200 0.040 0.000 0.789 98 S HN 0.436 nan 8.310 nan 0.000 0.513 99 V N 2.987 122.920 119.914 0.032 0.000 2.617 99 V HA 0.462 4.582 4.120 0.000 0.000 0.304 99 V C 0.926 177.042 176.094 0.036 0.000 1.040 99 V CA 1.390 63.710 62.300 0.033 0.000 1.149 99 V CB -0.515 31.322 31.823 0.023 0.000 0.914 99 V HN 1.135 nan 8.190 nan 0.000 0.487 103 K N -0.000 120.023 120.400 -0.629 0.000 2.355 103 K HA 0.586 4.906 4.320 0.000 0.000 0.270 103 K C 0.757 177.133 176.600 -0.373 0.000 1.003 103 K CA 0.716 56.474 56.287 -0.881 0.000 0.957 103 K CB -0.274 31.786 32.500 -0.734 0.000 0.939 103 K HN 1.163 nan 8.250 nan 0.000 0.482 104 E N 0.303 120.324 120.200 -0.297 0.000 2.340 104 E HA -0.170 4.180 4.350 0.000 0.000 0.240 104 E C -0.675 175.857 176.600 -0.113 0.000 1.154 104 E CA 0.928 57.234 56.400 -0.156 0.000 0.717 104 E CB -1.462 28.166 29.700 -0.120 0.000 1.250 104 E HN 0.747 nan 8.360 nan 0.000 0.386 105 Q N -0.597 119.138 119.800 -0.107 0.000 2.433 105 Q HA 0.577 4.917 4.340 0.000 0.000 0.279 105 Q C -0.453 175.524 176.000 -0.038 0.000 1.105 105 Q CA -0.637 55.127 55.803 -0.066 0.000 0.815 105 Q CB 2.233 30.933 28.738 -0.064 0.000 1.403 105 Q HN 0.034 nan 8.270 nan 0.000 0.435 106 T N 1.476 116.017 114.554 -0.021 0.000 2.881 106 T HA 0.565 4.915 4.350 0.000 0.000 0.290 106 T C -0.755 173.945 174.700 0.000 0.000 1.000 106 T CA -0.743 61.352 62.100 -0.007 0.000 0.978 106 T CB 1.219 70.083 68.868 -0.006 0.000 0.997 106 T HN 0.344 nan 8.240 nan 0.000 0.443 107 R N 1.845 122.350 120.500 0.008 0.000 2.500 107 R HA 0.450 4.790 4.340 0.000 0.000 0.299 107 R C -0.936 175.372 176.300 0.013 0.000 1.038 107 R CA -0.675 55.431 56.100 0.010 0.000 0.903 107 R CB 1.895 32.202 30.300 0.012 0.000 1.177 107 R HN 0.433 nan 8.270 nan 0.000 0.455 108 V N 4.382 124.302 119.914 0.011 0.000 2.540 108 V HA -0.062 4.058 4.120 0.000 0.000 0.297 108 V C 1.290 177.391 176.094 0.010 0.000 1.024 108 V CA 0.461 62.767 62.300 0.011 0.000 1.105 108 V CB 1.126 32.954 31.823 0.008 0.000 0.938 108 V HN 0.633 nan 8.190 nan 0.000 0.482 109 V N 4.312 124.232 119.914 0.011 0.000 2.403 109 V HA 0.077 4.197 4.120 0.000 0.000 0.239 109 V C 0.569 176.667 176.094 0.007 0.000 1.041 109 V CA 1.329 63.635 62.300 0.010 0.000 1.051 109 V CB -0.043 31.786 31.823 0.011 0.000 0.704 109 V HN 1.068 nan 8.190 nan 0.000 0.472 110 Q N -0.910 118.893 119.800 0.005 0.000 2.648 110 Q HA 0.455 4.795 4.340 0.000 0.000 0.300 110 Q C -3.123 172.877 176.000 0.001 0.000 0.954 110 Q CA -2.186 53.619 55.803 0.003 0.000 0.757 110 Q CB 1.201 29.941 28.738 0.002 0.000 1.482 110 Q HN -0.013 nan 8.270 nan 0.000 0.437 111 P HA 0.005 nan 4.420 nan 0.000 0.257 111 P C 0.440 177.733 177.300 -0.011 0.000 1.162 111 P CA 2.217 65.314 63.100 -0.005 0.000 0.762 111 P CB -0.005 31.692 31.700 -0.006 0.000 0.753 112 G N 2.086 110.881 108.800 -0.009 0.000 2.203 112 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 112 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 112 G C -0.318 174.573 174.900 -0.014 0.000 1.012 112 G CA -0.053 45.038 45.100 -0.015 0.000 0.749 112 G HN 0.572 nan 8.290 nan 0.000 0.512 113 L N 0.922 122.142 121.223 -0.004 0.000 2.376 113 L HA 0.829 5.169 4.340 0.000 0.000 0.275 113 L C -0.167 176.710 176.870 0.012 0.000 0.987 113 L CA -0.313 54.528 54.840 0.002 0.000 0.828 113 L CB 2.174 44.233 42.059 0.001 0.000 1.249 113 L HN 0.096 nan 8.230 nan 0.000 0.409 114 T N 3.549 118.116 114.554 0.022 0.000 2.900 114 T HA 0.666 5.016 4.350 0.000 0.000 0.295 114 T C -1.439 173.284 174.700 0.038 0.000 1.044 114 T CA -0.513 61.604 62.100 0.030 0.000 0.995 114 T CB 2.190 71.080 68.868 0.037 0.000 1.072 114 T HN 0.429 nan 8.240 nan 0.000 0.473 115 V N 2.540 122.474 119.914 0.034 0.000 2.735 115 V HA 0.820 4.940 4.120 0.000 0.000 0.310 115 V C -1.414 174.699 176.094 0.031 0.000 1.061 115 V CA -0.698 61.625 62.300 0.038 0.000 0.913 115 V CB 1.771 33.615 31.823 0.035 0.000 1.005 115 V HN 0.830 nan 8.190 nan 0.000 0.428 116 R N 2.685 123.205 120.500 0.033 0.000 2.548 116 R HA 0.416 4.756 4.340 0.000 0.000 0.280 116 R C -0.765 175.543 176.300 0.014 0.000 1.061 116 R CA -0.357 55.752 56.100 0.014 0.000 0.915 116 R CB 2.162 32.468 30.300 0.010 0.000 1.210 116 R HN 0.789 nan 8.270 nan 0.000 0.442 117 T N 0.484 115.026 114.554 -0.019 0.000 3.855 117 T HA 0.339 4.689 4.350 0.000 0.000 0.306 117 T C 0.379 175.040 174.700 -0.065 0.000 1.575 117 T CA -0.300 61.779 62.100 -0.035 0.000 1.214 117 T CB -0.526 68.257 68.868 -0.143 0.000 1.262 117 T HN 0.409 nan 8.240 nan 0.000 0.883 118 I N 0.961 121.523 120.570 -0.013 0.000 2.474 118 I HA 0.498 4.668 4.170 0.000 0.000 0.294 118 I C 0.299 176.433 176.117 0.029 0.000 1.005 118 I CA -0.727 60.562 61.300 -0.019 0.000 1.113 118 I CB 1.925 39.902 38.000 -0.038 0.000 1.289 118 I HN 0.375 nan 8.210 nan 0.000 0.436 119 S N 4.684 120.405 115.700 0.036 0.000 2.566 119 S HA -0.018 4.452 4.470 0.000 0.000 0.280 119 S C 0.967 175.624 174.600 0.095 0.000 1.343 119 S CA 0.100 58.353 58.200 0.089 0.000 1.036 119 S CB 0.341 63.585 63.200 0.074 0.000 0.866 119 S HN 0.583 nan 8.310 nan 0.000 0.526 120 F N 3.792 123.750 119.950 0.012 0.000 2.063 120 F HA -0.191 4.336 4.527 0.000 0.000 0.298 120 F C 2.345 178.138 175.800 -0.012 0.000 1.109 120 F CA 2.497 60.499 58.000 0.003 0.000 1.212 120 F CB -0.424 38.590 39.000 0.024 0.000 0.973 120 F HN 0.806 nan 8.300 nan 0.000 0.480 121 E N 0.837 121.043 120.200 0.011 0.000 2.153 121 E HA -0.177 4.173 4.350 0.000 0.000 0.194 121 E C 2.328 178.843 176.600 -0.141 0.000 0.988 121 E CA 1.199 57.540 56.400 -0.098 0.000 0.811 121 E CB -1.242 28.493 29.700 0.058 0.000 0.746 121 E HN 0.520 nan 8.360 nan 0.000 0.466 122 A N 1.807 124.574 122.820 -0.088 0.000 1.897 122 A HA -0.051 4.269 4.320 0.000 0.000 0.215 122 A C 2.286 179.785 177.584 -0.142 0.000 1.181 122 A CA 1.173 53.157 52.037 -0.089 0.000 0.620 122 A CB -0.618 18.351 19.000 -0.052 0.000 0.821 122 A HN 0.243 nan 8.150 nan 0.000 0.443 123 L N -0.072 121.040 121.223 -0.185 0.000 2.017 123 L HA -0.123 4.217 4.340 0.000 0.000 0.208 123 L C 2.240 178.926 176.870 -0.305 0.000 1.073 123 L CA 1.687 56.381 54.840 -0.243 0.000 0.745 123 L CB -0.480 41.424 42.059 -0.259 0.000 0.894 123 L HN 0.390 nan 8.230 nan 0.000 0.432 124 L N -0.398 120.582 121.223 -0.406 0.000 2.013 124 L HA -0.207 4.133 4.340 0.000 0.000 0.212 124 L C 2.582 179.318 176.870 -0.222 0.000 1.073 124 L CA 1.500 56.120 54.840 -0.367 0.000 0.753 124 L CB -1.559 40.227 42.059 -0.456 0.000 0.890 124 L HN 0.534 nan 8.230 nan 0.000 0.432 125 G N -0.361 108.332 108.800 -0.179 0.000 2.505 125 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 125 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 125 G C 1.409 176.254 174.900 -0.092 0.000 1.145 125 G CA 1.055 46.087 45.100 -0.114 0.000 0.761 125 G HN 0.494 nan 8.290 nan 0.000 0.571 126 E N -0.158 119.979 120.200 -0.105 0.000 2.122 126 E HA 0.094 4.444 4.350 0.000 0.000 0.190 126 E C 2.551 179.134 176.600 -0.028 0.000 0.977 126 E CA 0.212 56.572 56.400 -0.066 0.000 0.820 126 E CB -0.096 29.557 29.700 -0.078 0.000 0.770 126 E HN 0.409 nan 8.360 nan 0.000 0.462 127 L N 0.785 121.958 121.223 -0.084 0.000 2.217 127 L HA -0.013 4.327 4.340 0.000 0.000 0.211 127 L C 2.472 179.372 176.870 0.050 0.000 1.107 127 L CA 0.578 55.404 54.840 -0.023 0.000 0.783 127 L CB -0.319 41.573 42.059 -0.279 0.000 0.919 127 L HN 0.091 nan 8.230 nan 0.000 0.442 128 A N -0.316 122.477 122.820 -0.044 0.000 2.070 128 A HA -0.151 4.169 4.320 0.000 0.000 0.220 128 A C 2.202 179.771 177.584 -0.025 0.000 1.159 128 A CA 1.198 53.201 52.037 -0.057 0.000 0.656 128 A CB -0.206 18.745 19.000 -0.082 0.000 0.800 128 A HN 0.314 nan 8.150 nan 0.000 0.453 129 E N -0.823 119.384 120.200 0.013 0.000 2.028 129 E HA -0.139 4.211 4.350 0.000 0.000 0.190 129 E C 1.133 177.764 176.600 0.052 0.000 0.984 129 E CA 1.472 57.885 56.400 0.020 0.000 0.800 129 E CB -0.299 29.415 29.700 0.023 0.000 0.758 129 E HN 0.804 nan 8.360 nan 0.000 0.448 130 H N -0.426 118.584 119.070 -0.100 0.000 2.785 130 H HA 0.169 4.725 4.556 0.000 0.000 0.268 130 H C -0.603 174.500 175.328 -0.375 0.000 1.153 130 H CA -0.080 55.839 56.048 -0.215 0.000 1.111 130 H CB 0.079 29.699 29.762 -0.237 0.000 1.633 130 H HN 0.010 nan 8.280 nan 0.000 0.576 131 H N -0.415 118.555 119.070 -0.166 0.000 2.569 131 H HA 0.370 4.926 4.556 0.000 0.000 0.357 131 H C -0.253 174.909 175.328 -0.277 0.000 1.153 131 H CA -0.728 55.181 56.048 -0.231 0.000 1.193 131 H CB 2.004 31.656 29.762 -0.183 0.000 1.602 131 H HN 0.155 nan 8.280 nan 0.000 0.523 132 S N 3.171 118.744 115.700 -0.212 0.000 2.400 132 S HA 0.156 4.626 4.470 0.000 0.000 0.295 132 S C 0.177 174.399 174.600 -0.631 0.000 1.113 132 S CA -0.796 57.166 58.200 -0.396 0.000 1.064 132 S CB 0.012 62.998 63.200 -0.357 0.000 0.990 132 S HN 0.193 nan 8.310 nan 0.000 0.502 133 L N 3.922 124.786 121.223 -0.599 0.000 2.326 133 L HA 0.531 4.871 4.340 0.000 0.000 0.278 133 L C -0.365 176.093 176.870 -0.685 0.000 1.092 133 L CA -0.048 54.480 54.840 -0.521 0.000 0.810 133 L CB -0.409 41.475 42.059 -0.292 0.000 1.153 133 L HN 0.608 nan 8.230 nan 0.000 0.439 138 K N 2.649 123.065 120.400 0.026 0.000 2.281 138 K HA -0.154 4.166 4.320 0.000 0.000 0.203 138 K C 1.565 178.173 176.600 0.013 0.000 1.046 138 K CA 1.594 57.889 56.287 0.014 0.000 0.938 138 K CB -0.129 32.374 32.500 0.006 0.000 0.737 138 K HN 0.364 nan 8.250 nan 0.000 0.458 139 K N -0.205 120.206 120.400 0.019 0.000 2.358 139 K HA 0.125 4.445 4.320 0.000 0.000 0.197 139 K C 0.928 177.543 176.600 0.024 0.000 1.025 139 K CA 0.211 56.509 56.287 0.018 0.000 1.104 139 K CB 0.089 32.600 32.500 0.017 0.000 0.855 139 K HN 0.372 nan 8.250 nan 0.000 0.531 140 G N 0.593 109.412 108.800 0.032 0.000 2.621 140 G HA2 0.053 4.013 3.960 0.000 0.000 0.271 140 G HA3 0.053 4.013 3.960 0.000 0.000 0.271 140 G C -0.667 174.250 174.900 0.029 0.000 1.236 140 G CA -0.574 44.550 45.100 0.040 0.000 0.958 140 G HN 0.216 nan 8.290 nan 0.000 0.512 141 D N -0.192 120.227 120.400 0.032 0.000 2.345 141 D HA 0.232 4.872 4.640 0.000 0.000 0.247 141 D C 0.839 177.142 176.300 0.006 0.000 1.108 141 D CA 0.081 54.093 54.000 0.019 0.000 0.894 141 D CB 1.432 42.246 40.800 0.023 0.000 1.203 141 D HN 0.295 nan 8.370 nan 0.000 0.430 142 S N 1.532 117.229 115.700 -0.004 0.000 2.561 142 S HA -0.079 4.391 4.470 0.000 0.000 0.294 142 S C 1.375 175.958 174.600 -0.029 0.000 1.294 142 S CA -0.501 57.688 58.200 -0.017 0.000 1.055 142 S CB 0.216 63.403 63.200 -0.021 0.000 0.819 142 S HN 0.503 nan 8.310 nan 0.000 0.503 143 I N 4.556 125.099 120.570 -0.046 0.000 2.676 143 I HA -0.071 4.099 4.170 0.000 0.000 0.259 143 I C 2.133 178.210 176.117 -0.066 0.000 1.194 143 I CA 0.826 62.083 61.300 -0.071 0.000 1.473 143 I CB -0.121 37.824 38.000 -0.092 0.000 1.096 143 I HN 0.742 nan 8.210 nan 0.000 0.443 144 R N 0.193 120.657 120.500 -0.060 0.000 2.235 144 R HA -0.073 4.267 4.340 0.000 0.000 0.213 144 R C 0.591 176.866 176.300 -0.042 0.000 1.059 144 R CA 0.803 56.866 56.100 -0.063 0.000 0.997 144 R CB -0.213 30.043 30.300 -0.073 0.000 0.884 144 R HN 0.359 nan 8.270 nan 0.000 0.462 145 D N 0.842 121.224 120.400 -0.030 0.000 2.369 145 D HA 0.120 4.760 4.640 0.000 0.000 0.211 145 D C 0.708 177.004 176.300 -0.007 0.000 1.077 145 D CA 0.171 54.162 54.000 -0.015 0.000 0.842 145 D CB 0.305 41.100 40.800 -0.009 0.000 0.947 145 D HN 0.308 nan 8.370 nan 0.000 0.509 146 I N -3.691 116.871 120.570 -0.013 0.000 2.910 146 I HA 0.664 4.834 4.170 0.000 0.000 0.310 146 I C -0.032 176.087 176.117 0.004 0.000 1.043 146 I CA -1.280 60.022 61.300 0.003 0.000 1.053 146 I CB 1.388 39.392 38.000 0.006 0.000 1.242 146 I HN -0.378 nan 8.210 nan 0.000 0.452 147 K N 4.930 125.346 120.400 0.027 0.000 2.264 147 K HA 0.569 4.889 4.320 0.000 0.000 0.277 147 K C -0.692 175.943 176.600 0.059 0.000 1.067 147 K CA -0.424 55.883 56.287 0.033 0.000 0.900 147 K CB 0.098 32.618 32.500 0.034 0.000 1.124 147 K HN 0.606 nan 8.250 nan 0.000 0.469 148 I N 3.116 123.713 120.570 0.044 0.000 2.598 148 I HA 0.133 4.303 4.170 0.000 0.000 0.284 148 I C 1.556 177.758 176.117 0.141 0.000 1.140 148 I CA -0.092 61.256 61.300 0.080 0.000 1.420 148 I CB 0.935 38.964 38.000 0.049 0.000 1.387 148 I HN 0.832 nan 8.210 nan 0.000 0.553 149 G N 7.850 116.798 108.800 0.246 0.000 2.771 149 G HA2 0.160 4.120 3.960 0.000 0.000 0.242 149 G HA3 0.160 4.120 3.960 0.000 0.000 0.242 149 G C -2.367 172.561 174.900 0.047 0.000 1.233 149 G CA -0.631 44.532 45.100 0.105 0.000 0.858 149 G HN 0.421 nan 8.290 nan 0.000 0.591 150 P HA 0.127 nan 4.420 nan 0.000 0.276 150 P C -0.384 176.851 177.300 -0.107 0.000 1.244 150 P CA -0.573 62.495 63.100 -0.053 0.000 0.801 150 P CB 0.595 32.246 31.700 -0.082 0.000 1.006 151 N N -1.743 116.909 118.700 -0.080 0.000 2.686 151 N HA -0.123 4.617 4.740 0.000 0.000 0.261 151 N C -2.053 173.456 175.510 -0.001 0.000 1.001 151 N CA 0.443 53.462 53.050 -0.051 0.000 0.764 151 N CB -1.599 36.743 38.487 -0.242 0.000 0.898 151 N HN 0.441 nan 8.380 nan 0.000 0.544 152 P HA 0.201 nan 4.420 nan 0.000 0.274 152 P C -0.002 177.082 177.300 -0.361 0.000 1.231 152 P CA -0.242 62.752 63.100 -0.178 0.000 0.790 152 P CB 1.385 33.035 31.700 -0.082 0.000 0.951 153 C N 4.301 123.245 119.300 -0.592 0.000 2.446 153 C HA 0.636 5.096 4.460 0.000 0.000 0.329 153 C C -1.203 173.464 174.990 -0.538 0.000 1.166 153 C CA -0.595 58.128 59.018 -0.493 0.000 1.341 153 C CB -1.002 26.535 27.740 -0.340 0.000 1.970 153 C HN 0.407 nan 8.230 nan 0.000 0.452 154 F N 6.412 126.313 119.950 -0.081 0.000 2.411 154 F HA 0.570 5.097 4.527 0.000 0.000 0.352 154 F C 0.502 176.395 175.800 0.156 0.000 1.123 154 F CA -0.667 57.378 58.000 0.075 0.000 1.044 154 F CB 0.965 40.007 39.000 0.070 0.000 1.135 154 F HN 0.340 nan 8.300 nan 0.000 0.461 155 I N 5.175 125.926 120.570 0.302 0.000 2.352 155 I HA 0.263 4.433 4.170 0.000 0.000 0.290 155 I C -0.548 175.736 176.117 0.278 0.000 1.036 155 I CA -0.145 61.329 61.300 0.290 0.000 1.336 155 I CB 0.555 38.721 38.000 0.276 0.000 1.407 155 I HN 0.415 nan 8.210 nan 0.000 0.497 156 L N 5.685 127.058 121.223 0.250 0.000 2.365 156 L HA 0.514 4.854 4.340 0.000 0.000 0.273 156 L C 0.018 176.957 176.870 0.115 0.000 1.000 156 L CA -0.467 54.479 54.840 0.177 0.000 0.819 156 L CB 2.102 44.259 42.059 0.164 0.000 1.284 156 L HN 0.465 nan 8.230 nan 0.000 0.418 157 T N -0.485 114.115 114.554 0.077 0.000 2.895 157 T HA 0.138 4.488 4.350 0.000 0.000 0.283 157 T C 0.625 175.293 174.700 -0.053 0.000 1.014 157 T CA -0.601 61.505 62.100 0.010 0.000 1.037 157 T CB 1.001 69.912 68.868 0.072 0.000 1.006 157 T HN 0.763 nan 8.240 nan 0.000 0.468 158 D N 2.216 122.487 120.400 -0.215 0.000 2.390 158 D HA -0.065 4.575 4.640 0.000 0.000 0.235 158 D C 0.456 176.592 176.300 -0.274 0.000 1.040 158 D CA 0.793 54.649 54.000 -0.241 0.000 0.923 158 D CB -0.193 40.446 40.800 -0.268 0.000 0.886 158 D HN 0.489 nan 8.370 nan 0.000 0.532 172 R N 1.433 121.924 120.500 -0.014 0.000 2.113 172 R HA -0.054 4.286 4.340 0.000 0.000 0.244 172 R C 1.565 177.845 176.300 -0.033 0.000 1.142 172 R CA 1.951 58.038 56.100 -0.020 0.000 0.953 172 R CB -0.249 30.041 30.300 -0.016 0.000 0.860 172 R HN 0.207 nan 8.270 nan 0.000 0.438 173 L N -0.205 120.993 121.223 -0.042 0.000 2.610 173 L HA 0.167 4.507 4.340 0.000 0.000 0.232 173 L C 1.052 177.875 176.870 -0.078 0.000 1.149 173 L CA 0.551 55.354 54.840 -0.062 0.000 0.872 173 L CB 0.213 42.227 42.059 -0.075 0.000 0.992 173 L HN 0.693 nan 8.230 nan 0.000 0.447 174 G N 0.076 108.835 108.800 -0.070 0.000 2.149 174 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 174 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 174 G C 0.116 174.944 174.900 -0.121 0.000 1.018 174 G CA -0.035 45.012 45.100 -0.089 0.000 0.728 174 G HN 0.091 nan 8.290 nan 0.000 0.508 175 V N 1.537 121.397 119.914 -0.091 0.000 2.439 175 V HA 0.343 4.463 4.120 0.000 0.000 0.271 175 V C 0.368 176.435 176.094 -0.046 0.000 1.040 175 V CA -0.319 61.926 62.300 -0.091 0.000 1.002 175 V CB 1.204 33.005 31.823 -0.037 0.000 1.000 175 V HN 0.354 nan 8.190 nan 0.000 0.477 176 E N 4.508 124.674 120.200 -0.057 0.000 2.216 176 E HA 0.365 4.715 4.350 0.000 0.000 0.279 176 E C -0.459 176.239 176.600 0.163 0.000 0.997 176 E CA -0.753 55.682 56.400 0.059 0.000 0.817 176 E CB 1.679 31.438 29.700 0.099 0.000 1.096 176 E HN 0.538 nan 8.360 nan 0.000 0.393 177 K N 2.918 123.396 120.400 0.129 0.000 2.322 177 K HA 0.307 4.627 4.320 0.000 0.000 0.283 177 K C 0.499 177.183 176.600 0.140 0.000 1.042 177 K CA -0.200 56.165 56.287 0.131 0.000 0.958 177 K CB 0.612 33.163 32.500 0.085 0.000 0.984 177 K HN 0.441 nan 8.250 nan 0.000 0.473 178 I N -2.094 118.557 120.570 0.135 0.000 3.145 178 I HA 0.543 4.713 4.170 0.000 0.000 0.313 178 I C -0.967 175.183 176.117 0.054 0.000 1.122 178 I CA -0.701 60.644 61.300 0.075 0.000 0.987 178 I CB 2.049 40.062 38.000 0.022 0.000 1.236 178 I HN 0.505 nan 8.210 nan 0.000 0.453 179 S N 1.833 117.547 115.700 0.023 0.000 2.513 179 S HA 0.692 5.162 4.470 0.000 0.000 0.299 179 S C 0.321 174.915 174.600 -0.010 0.000 1.087 179 S CA -0.729 57.478 58.200 0.011 0.000 1.012 179 S CB 1.506 64.711 63.200 0.008 0.000 1.044 179 S HN 0.664 nan 8.310 nan 0.000 0.485 180 L N 3.219 124.433 121.223 -0.014 0.000 2.556 180 L HA 0.516 4.856 4.340 0.000 0.000 0.226 180 L C 1.149 178.001 176.870 -0.029 0.000 1.089 180 L CA 0.169 54.991 54.840 -0.031 0.000 0.864 180 L CB 0.126 42.163 42.059 -0.037 0.000 1.067 180 L HN 0.797 nan 8.230 nan 0.000 0.477 181 G N -0.877 107.909 108.800 -0.023 0.000 2.315 181 G HA2 0.217 4.177 3.960 0.000 0.000 0.294 181 G HA3 0.217 4.177 3.960 0.000 0.000 0.294 181 G C -2.496 172.391 174.900 -0.021 0.000 1.300 181 G CA -0.458 44.628 45.100 -0.023 0.000 0.843 181 G HN -0.284 nan 8.290 nan 0.000 0.527 182 P HA 0.104 nan 4.420 nan 0.000 0.218 182 P C 0.699 177.982 177.300 -0.027 0.000 1.149 182 P CA 0.926 64.014 63.100 -0.021 0.000 0.817 182 P CB 0.231 31.919 31.700 -0.020 0.000 0.785 186 F N 0.922 120.856 119.950 -0.027 0.000 2.602 186 F HA 0.109 4.636 4.527 0.000 0.000 0.367 186 F C 1.549 177.337 175.800 -0.020 0.000 1.126 186 F CA 0.889 58.874 58.000 -0.025 0.000 1.321 186 F CB 0.613 39.594 39.000 -0.032 0.000 1.094 186 F HN 0.649 nan 8.300 nan 0.000 0.594 187 A N 1.890 124.830 122.820 0.200 0.000 1.927 187 A HA -0.264 4.056 4.320 0.000 0.000 0.220 187 A C 2.339 179.962 177.584 0.065 0.000 1.185 187 A CA 2.367 54.465 52.037 0.102 0.000 0.639 187 A CB -1.267 17.780 19.000 0.077 0.000 0.820 187 A HN 0.812 nan 8.150 nan 0.000 0.451 188 S N -0.502 115.252 115.700 0.089 0.000 2.399 188 S HA -0.264 4.206 4.470 0.000 0.000 0.231 188 S C 1.917 176.530 174.600 0.022 0.000 1.022 188 S CA 1.554 59.776 58.200 0.035 0.000 0.983 188 S CB -0.551 62.679 63.200 0.049 0.000 0.803 188 S HN 0.725 nan 8.310 nan 0.000 0.480 189 Q N 0.053 119.902 119.800 0.082 0.000 2.137 189 Q HA 0.015 4.355 4.340 0.000 0.000 0.198 189 Q C 2.570 178.571 176.000 0.002 0.000 0.960 189 Q CA 1.365 57.199 55.803 0.051 0.000 0.847 189 Q CB -0.598 28.194 28.738 0.090 0.000 0.915 189 Q HN 0.664 nan 8.270 nan 0.000 0.448 190 C N 0.343 119.646 119.300 0.004 0.000 2.401 190 C HA -0.133 4.327 4.460 0.000 0.000 0.276 190 C C 2.716 177.654 174.990 -0.085 0.000 1.233 190 C CA 0.509 59.511 59.018 -0.027 0.000 1.753 190 C CB -0.975 26.769 27.740 0.007 0.000 2.029 190 C HN 0.326 nan 8.230 nan 0.000 0.478 191 V N 0.468 120.300 119.914 -0.137 0.000 2.255 191 V HA -0.259 3.861 4.120 0.000 0.000 0.247 191 V C 2.559 178.539 176.094 -0.190 0.000 1.051 191 V CA 2.663 64.770 62.300 -0.322 0.000 1.018 191 V CB -1.100 30.419 31.823 -0.507 0.000 0.641 191 V HN 0.596 nan 8.190 nan 0.000 0.445 192 T N 0.207 114.715 114.554 -0.076 0.000 2.759 192 T HA -0.150 4.201 4.350 0.000 0.000 0.269 192 T C 1.822 176.528 174.700 0.009 0.000 1.042 192 T CA 1.588 63.691 62.100 0.005 0.000 1.140 192 T CB -0.266 68.603 68.868 0.000 0.000 0.864 192 T HN 0.289 nan 8.240 nan 0.000 0.455 193 L N 0.412 121.616 121.223 -0.032 0.000 2.005 193 L HA -0.047 4.293 4.340 0.000 0.000 0.207 193 L C 2.515 179.338 176.870 -0.078 0.000 1.072 193 L CA 0.887 55.703 54.840 -0.041 0.000 0.744 193 L CB -0.566 41.464 42.059 -0.049 0.000 0.895 193 L HN 0.223 nan 8.230 nan 0.000 0.433 194 I N -0.538 119.932 120.570 -0.166 0.000 2.091 194 I HA -0.371 3.799 4.170 0.000 0.000 0.239 194 I C 2.659 178.679 176.117 -0.161 0.000 1.061 194 I CA 1.819 62.918 61.300 -0.336 0.000 1.317 194 I CB -1.548 36.083 38.000 -0.616 0.000 1.031 194 I HN 0.376 nan 8.210 nan 0.000 0.401 195 H N 0.802 119.844 119.070 -0.047 0.000 2.353 195 H HA -0.183 4.373 4.556 0.000 0.000 0.298 195 H C 2.151 177.458 175.328 -0.035 0.000 1.103 195 H CA 1.674 57.727 56.048 0.008 0.000 1.293 195 H CB -0.493 29.283 29.762 0.024 0.000 1.372 195 H HN 0.455 nan 8.280 nan 0.000 0.501 196 N N 0.637 119.392 118.700 0.091 0.000 2.171 196 N HA -0.150 4.590 4.740 0.000 0.000 0.184 196 N C 1.831 177.394 175.510 0.089 0.000 1.021 196 N CA 0.923 54.001 53.050 0.045 0.000 0.854 196 N CB 0.195 38.715 38.487 0.055 0.000 0.994 196 N HN 0.224 nan 8.380 nan 0.000 0.426 197 E N 1.063 121.297 120.200 0.056 0.000 2.150 197 E HA -0.030 4.320 4.350 0.000 0.000 0.193 197 E C 1.912 178.530 176.600 0.029 0.000 0.985 197 E CA 0.867 57.289 56.400 0.037 0.000 0.814 197 E CB -0.165 29.509 29.700 -0.043 0.000 0.752 197 E HN 0.484 nan 8.360 nan 0.000 0.466 198 I N 0.450 121.034 120.570 0.022 0.000 2.406 198 I HA -0.154 4.016 4.170 0.000 0.000 0.249 198 I C 1.424 177.538 176.117 -0.005 0.000 1.122 198 I CA 0.807 62.128 61.300 0.035 0.000 1.431 198 I CB -0.180 37.873 38.000 0.089 0.000 1.087 198 I HN 0.021 nan 8.210 nan 0.000 0.424 199 D N 0.122 120.496 120.400 -0.043 0.000 2.149 199 D HA -0.183 4.457 4.640 0.000 0.000 0.198 199 D C 2.073 178.192 176.300 -0.302 0.000 0.990 199 D CA 1.275 55.176 54.000 -0.164 0.000 0.839 199 D CB -0.245 40.423 40.800 -0.220 0.000 0.948 199 D HN 0.380 nan 8.370 nan 0.000 0.460 200 H N 0.824 119.724 119.070 -0.283 0.000 2.256 200 H HA -0.006 4.550 4.556 0.000 0.000 0.301 200 H C 2.205 177.380 175.328 -0.255 0.000 1.062 200 H CA 1.211 57.020 56.048 -0.398 0.000 1.283 200 H CB -0.183 29.400 29.762 -0.298 0.000 1.379 200 H HN 0.241 nan 8.280 nan 0.000 0.493 201 Q N 0.674 120.479 119.800 0.010 0.000 2.103 201 Q HA -0.242 4.098 4.340 0.000 0.000 0.213 201 Q C 2.156 178.148 176.000 -0.013 0.000 1.008 201 Q CA 2.005 57.809 55.803 0.001 0.000 0.879 201 Q CB -0.240 28.504 28.738 0.011 0.000 0.946 201 Q HN 0.599 nan 8.270 nan 0.000 0.413 202 E N 0.082 120.264 120.200 -0.031 0.000 2.110 202 E HA -0.170 4.180 4.350 0.000 0.000 0.193 202 E C 1.846 178.427 176.600 -0.031 0.000 0.988 202 E CA 1.013 57.399 56.400 -0.024 0.000 0.804 202 E CB -0.118 29.567 29.700 -0.025 0.000 0.745 202 E HN 0.400 nan 8.360 nan 0.000 0.458 203 A N -0.029 122.730 122.820 -0.101 0.000 2.123 203 A HA 0.189 4.509 4.320 0.000 0.000 0.214 203 A C 1.918 179.543 177.584 0.069 0.000 1.152 203 A CA 1.033 53.032 52.037 -0.063 0.000 0.728 203 A CB -0.210 18.613 19.000 -0.295 0.000 0.814 203 A HN 0.367 nan 8.150 nan 0.000 0.464 204 G N -2.460 106.358 108.800 0.030 0.000 2.176 204 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 204 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 204 G C 0.117 175.151 174.900 0.223 0.000 0.979 204 G CA 0.525 45.694 45.100 0.116 0.000 0.641 204 G HN 1.268 nan 8.290 nan 0.000 0.530 205 W N 0.000 121.354 121.300 0.091 0.000 2.388 205 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 205 W CA 0.000 57.420 57.345 0.125 0.000 1.226 205 W CB 0.000 29.509 29.460 0.082 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535