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 1t1c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAQGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 E N 3.435 123.552 120.200 -0.138 0.000 2.223 2 E HA 0.247 4.595 4.350 -0.002 0.000 0.282 2 E C -1.055 175.458 176.600 -0.144 0.000 1.046 2 E CA -0.101 56.247 56.400 -0.086 0.000 0.857 2 E CB 0.490 30.118 29.700 -0.121 0.000 1.055 2 E HN 0.655 nan 8.360 nan 0.000 0.409 3 H N 1.024 120.068 119.070 -0.042 0.000 2.741 3 H HA 0.338 4.893 4.556 -0.001 0.000 0.282 3 H C -0.596 174.725 175.328 -0.013 0.000 1.122 3 H CA -0.297 55.738 56.048 -0.022 0.000 1.293 3 H CB 0.400 30.155 29.762 -0.012 0.000 1.415 3 H HN 0.035 nan 8.280 nan 0.000 0.472 4 V N 2.018 121.960 119.914 0.046 0.000 2.686 4 V HA 0.609 4.727 4.120 -0.002 0.000 0.306 4 V C -0.014 176.191 176.094 0.186 0.000 1.065 4 V CA -1.127 61.218 62.300 0.076 0.000 0.894 4 V CB 1.885 33.728 31.823 0.034 0.000 1.004 4 V HN 0.826 nan 8.190 nan 0.000 0.424 5 A N 3.825 126.708 122.820 0.106 0.000 2.310 5 A HA 0.753 5.071 4.320 -0.002 0.000 0.299 5 A C -0.609 176.937 177.584 -0.064 0.000 1.147 5 A CA -0.352 51.740 52.037 0.092 0.000 0.818 5 A CB 0.413 19.437 19.000 0.041 0.000 1.096 5 A HN 0.879 nan 8.150 nan 0.000 0.495 6 F N 2.434 122.186 119.950 -0.330 0.000 2.572 6 F HA 0.405 4.933 4.527 0.002 0.000 0.370 6 F C 1.387 176.937 175.800 -0.415 0.000 1.103 6 F CA 1.411 58.962 58.000 -0.748 0.000 1.286 6 F CB 0.423 39.026 39.000 -0.662 0.000 1.105 6 F HN 1.209 nan 8.300 nan 0.000 0.583 7 G N 2.865 111.183 108.800 -0.803 0.000 2.179 7 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.260 7 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.260 7 G C 0.302 175.039 174.900 -0.271 0.000 0.977 7 G CA 0.145 44.931 45.100 -0.523 0.000 0.641 7 G HN 0.873 nan 8.290 nan 0.000 0.533 8 S N 0.338 115.900 115.700 -0.231 0.000 2.558 8 S HA 0.285 4.754 4.470 -0.002 0.000 0.288 8 S C 1.269 175.816 174.600 -0.087 0.000 1.318 8 S CA 0.420 58.544 58.200 -0.127 0.000 1.056 8 S CB 1.261 64.397 63.200 -0.105 0.000 0.853 8 S HN 0.397 nan 8.310 nan 0.000 0.505 9 E N 1.143 121.313 120.200 -0.050 0.000 2.204 9 E HA -0.088 4.260 4.350 -0.002 0.000 0.194 9 E C 0.315 176.913 176.600 -0.005 0.000 0.989 9 E CA 1.032 57.422 56.400 -0.018 0.000 0.824 9 E CB 0.084 29.777 29.700 -0.013 0.000 0.756 9 E HN 0.484 nan 8.360 nan 0.000 0.477 10 D N -0.615 119.772 120.400 -0.021 0.000 2.643 10 D HA 0.096 4.735 4.640 -0.002 0.000 0.244 10 D C 1.198 177.481 176.300 -0.029 0.000 1.257 10 D CA -0.111 53.883 54.000 -0.009 0.000 0.831 10 D CB 0.116 40.913 40.800 -0.005 0.000 1.043 10 D HN 0.168 nan 8.370 nan 0.000 0.488 11 I N 1.602 122.132 120.570 -0.066 0.000 2.335 11 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 11 I C 2.334 178.381 176.117 -0.116 0.000 1.129 11 I CA 1.414 62.626 61.300 -0.147 0.000 1.402 11 I CB 0.292 38.107 38.000 -0.308 0.000 1.069 11 I HN -0.032 nan 8.210 nan 0.000 0.424 12 E N 0.283 120.476 120.200 -0.011 0.000 2.268 12 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 12 E C 1.390 178.042 176.600 0.086 0.000 0.995 12 E CA 1.302 57.752 56.400 0.084 0.000 0.836 12 E CB -0.722 29.098 29.700 0.200 0.000 0.763 12 E HN 0.552 nan 8.360 nan 0.000 0.491 13 N N 0.707 119.432 118.700 0.041 0.000 2.207 13 N HA -0.050 4.689 4.740 -0.002 0.000 0.182 13 N C 1.703 177.228 175.510 0.024 0.000 1.020 13 N CA 2.117 55.191 53.050 0.039 0.000 0.858 13 N CB -0.412 38.090 38.487 0.025 0.000 0.991 13 N HN 0.146 nan 8.380 nan 0.000 0.427 14 T N 0.696 115.245 114.554 -0.009 0.000 2.708 14 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 14 T C 1.511 176.195 174.700 -0.027 0.000 1.037 14 T CA 0.859 62.944 62.100 -0.024 0.000 1.146 14 T CB -0.239 68.597 68.868 -0.052 0.000 0.865 14 T HN 0.028 nan 8.240 nan 0.000 0.435 15 L N 0.867 122.053 121.223 -0.061 0.000 2.478 15 L HA 0.307 4.646 4.340 -0.002 0.000 0.223 15 L C 2.540 179.475 176.870 0.109 0.000 1.140 15 L CA 0.438 55.240 54.840 -0.062 0.000 0.842 15 L CB -0.984 40.871 42.059 -0.339 0.000 0.953 15 L HN 0.209 nan 8.230 nan 0.000 0.452 16 A N 0.385 123.289 122.820 0.140 0.000 2.019 16 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 16 A C 2.228 179.880 177.584 0.113 0.000 1.164 16 A CA 1.649 53.788 52.037 0.170 0.000 0.644 16 A CB -0.456 18.622 19.000 0.131 0.000 0.805 16 A HN 0.580 nan 8.150 nan 0.000 0.449 17 K N -1.116 119.328 120.400 0.074 0.000 2.432 17 K HA 0.150 4.469 4.320 -0.002 0.000 0.196 17 K C 0.419 177.051 176.600 0.053 0.000 1.038 17 K CA 0.203 56.522 56.287 0.053 0.000 0.986 17 K CB -0.145 32.374 32.500 0.032 0.000 0.782 17 K HN 0.443 nan 8.250 nan 0.000 0.485 18 M N 2.037 121.676 119.600 0.065 0.000 2.249 18 M HA 0.162 4.641 4.480 -0.002 0.000 0.351 18 M C -0.319 176.026 176.300 0.076 0.000 1.180 18 M CA -0.482 54.850 55.300 0.054 0.000 1.127 18 M CB 1.194 33.813 32.600 0.033 0.000 1.546 18 M HN 0.001 nan 8.290 nan 0.000 0.461 19 D N 1.053 121.486 120.400 0.055 0.000 2.506 19 D HA 0.092 4.730 4.640 -0.002 0.000 0.272 19 D C 0.713 177.052 176.300 0.065 0.000 1.214 19 D CA -0.191 53.845 54.000 0.060 0.000 1.067 19 D CB 0.795 41.620 40.800 0.043 0.000 1.117 19 D HN 0.590 nan 8.370 nan 0.000 0.578 20 D N -0.294 120.145 120.400 0.064 0.000 2.149 20 D HA -0.145 4.493 4.640 -0.002 0.000 0.198 20 D C 1.728 178.056 176.300 0.047 0.000 0.990 20 D CA 1.054 55.094 54.000 0.067 0.000 0.839 20 D CB -0.364 40.473 40.800 0.061 0.000 0.948 20 D HN 0.491 nan 8.370 nan 0.000 0.460 21 G N 1.209 110.029 108.800 0.034 0.000 2.421 21 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.216 21 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.216 21 G C 1.652 176.557 174.900 0.008 0.000 1.171 21 G CA 0.596 45.708 45.100 0.020 0.000 0.775 21 G HN 0.319 nan 8.290 nan 0.000 0.543 22 Q N -0.103 119.701 119.800 0.007 0.000 2.224 22 Q HA 0.142 4.481 4.340 -0.002 0.000 0.203 22 Q C 2.553 178.533 176.000 -0.033 0.000 0.970 22 Q CA 0.403 56.199 55.803 -0.012 0.000 0.865 22 Q CB -0.225 28.511 28.738 -0.005 0.000 0.922 22 Q HN 0.402 nan 8.270 nan 0.000 0.445 23 L N 0.910 122.129 121.223 -0.007 0.000 2.191 23 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 23 L C 1.338 178.170 176.870 -0.063 0.000 1.103 23 L CA 0.805 55.630 54.840 -0.025 0.000 0.769 23 L CB -0.251 41.844 42.059 0.059 0.000 0.908 23 L HN 0.206 nan 8.230 nan 0.000 0.438 24 D N -0.164 120.216 120.400 -0.033 0.000 2.348 24 D HA -0.068 4.571 4.640 -0.002 0.000 0.216 24 D C 1.844 178.104 176.300 -0.068 0.000 0.970 24 D CA 0.921 54.901 54.000 -0.033 0.000 0.889 24 D CB 0.082 40.881 40.800 -0.002 0.000 0.912 24 D HN 0.299 nan 8.370 nan 0.000 0.524 25 G N -0.262 108.484 108.800 -0.091 0.000 3.189 25 G HA2 0.184 4.143 3.960 -0.002 0.000 0.225 25 G HA3 0.184 4.143 3.960 -0.002 0.000 0.225 25 G C 0.580 175.362 174.900 -0.197 0.000 1.159 25 G CA -0.266 44.766 45.100 -0.114 0.000 0.763 25 G HN 0.145 nan 8.290 nan 0.000 0.549 26 L N 0.307 121.362 121.223 -0.281 0.000 2.436 26 L HA 0.375 4.714 4.340 -0.002 0.000 0.265 26 L C 1.708 178.313 176.870 -0.442 0.000 1.168 26 L CA -0.559 53.985 54.840 -0.493 0.000 0.815 26 L CB 1.348 42.905 42.059 -0.836 0.000 1.109 26 L HN 0.088 nan 8.230 nan 0.000 0.462 27 A N 2.401 124.952 122.820 -0.448 0.000 2.238 27 A HA 0.194 4.513 4.320 -0.002 0.000 0.208 27 A C 0.086 177.658 177.584 -0.019 0.000 1.177 27 A CA 0.313 52.246 52.037 -0.173 0.000 0.804 27 A CB -0.612 18.362 19.000 -0.042 0.000 0.823 27 A HN 0.560 nan 8.150 nan 0.000 0.482 28 F N -4.202 115.749 119.950 0.000 0.000 2.643 28 F HA 0.724 5.249 4.527 -0.003 0.000 0.314 28 F C 0.294 176.143 175.800 0.081 0.000 1.096 28 F CA -1.470 56.564 58.000 0.055 0.000 0.953 28 F CB 0.491 39.591 39.000 0.168 0.000 1.345 28 F HN -0.025 nan 8.300 nan 0.000 0.468 29 G N 0.241 109.255 108.800 0.356 0.000 2.442 29 G HA2 0.543 4.502 3.960 -0.002 0.000 0.249 29 G HA3 0.543 4.502 3.960 -0.002 0.000 0.249 29 G C -1.212 173.925 174.900 0.396 0.000 1.263 29 G CA -0.091 45.149 45.100 0.233 0.000 0.846 29 G HN 1.179 nan 8.290 nan 0.000 0.555 30 A N 1.934 124.883 122.820 0.215 0.000 2.427 30 A HA 0.728 5.046 4.320 -0.002 0.000 0.298 30 A C -0.660 176.995 177.584 0.118 0.000 1.036 30 A CA -0.565 51.668 52.037 0.327 0.000 0.701 30 A CB 1.158 20.404 19.000 0.410 0.000 1.250 30 A HN 0.673 nan 8.150 nan 0.000 0.412 31 I N 1.332 121.950 120.570 0.080 0.000 2.498 31 I HA 0.425 4.593 4.170 -0.002 0.000 0.290 31 I C -0.162 175.956 176.117 0.001 0.000 1.032 31 I CA -0.426 60.855 61.300 -0.031 0.000 1.073 31 I CB 2.240 40.097 38.000 -0.238 0.000 1.251 31 I HN 0.770 nan 8.210 nan 0.000 0.426 32 Q N 6.278 126.026 119.800 -0.087 0.000 2.307 32 Q HA 0.669 5.008 4.340 -0.002 0.000 0.262 32 Q C -1.732 174.124 176.000 -0.241 0.000 0.961 32 Q CA -0.626 54.941 55.803 -0.395 0.000 0.882 32 Q CB 1.811 30.139 28.738 -0.684 0.000 1.264 32 Q HN 0.613 nan 8.270 nan 0.000 0.446 33 L N 2.888 123.999 121.223 -0.186 0.000 2.342 33 L HA 0.448 4.787 4.340 -0.002 0.000 0.271 33 L C -0.146 176.792 176.870 0.112 0.000 1.008 33 L CA -1.127 53.692 54.840 -0.034 0.000 0.818 33 L CB 1.647 43.692 42.059 -0.023 0.000 1.296 33 L HN 0.791 nan 8.230 nan 0.000 0.427 34 D N 0.711 121.195 120.400 0.140 0.000 2.447 34 D HA 0.103 4.742 4.640 -0.002 0.000 0.265 34 D C 1.149 177.685 176.300 0.392 0.000 1.250 34 D CA -0.326 53.791 54.000 0.194 0.000 1.046 34 D CB 0.778 41.643 40.800 0.108 0.000 1.095 34 D HN 0.559 nan 8.370 nan 0.000 0.555 35 G N -1.331 107.672 108.800 0.338 0.000 2.598 35 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.215 35 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.215 35 G C 0.704 175.759 174.900 0.259 0.000 1.131 35 G CA 0.188 45.456 45.100 0.279 0.000 0.785 35 G HN 0.468 nan 8.290 nan 0.000 0.539 36 D N -0.120 120.450 120.400 0.283 0.000 2.349 36 D HA 0.167 4.805 4.640 -0.002 0.000 0.214 36 D C 1.911 178.439 176.300 0.379 0.000 1.063 36 D CA 0.771 54.940 54.000 0.282 0.000 0.847 36 D CB 0.414 41.318 40.800 0.173 0.000 0.933 36 D HN 0.335 nan 8.370 nan 0.000 0.513 37 G N 1.345 110.403 108.800 0.429 0.000 2.141 37 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.242 37 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.242 37 G C 0.185 175.124 174.900 0.064 0.000 0.982 37 G CA -0.449 44.808 45.100 0.262 0.000 0.662 37 G HN 0.179 nan 8.290 nan 0.000 0.527 38 N N 0.298 119.051 118.700 0.088 0.000 2.530 38 N HA 0.359 5.098 4.740 -0.002 0.000 0.273 38 N C 0.654 176.161 175.510 -0.004 0.000 1.173 38 N CA 0.008 53.075 53.050 0.030 0.000 0.967 38 N CB 0.923 39.434 38.487 0.040 0.000 1.109 38 N HN 0.314 nan 8.380 nan 0.000 0.453 39 I N 2.711 123.271 120.570 -0.017 0.000 2.396 39 I HA 0.012 4.181 4.170 -0.002 0.000 0.289 39 I C 1.388 177.500 176.117 -0.008 0.000 1.056 39 I CA -0.094 61.197 61.300 -0.016 0.000 1.365 39 I CB 0.620 38.632 38.000 0.021 0.000 1.407 39 I HN 0.365 nan 8.210 nan 0.000 0.509 40 L N 4.946 126.156 121.223 -0.023 0.000 2.388 40 L HA 0.199 4.538 4.340 -0.002 0.000 0.209 40 L C 0.502 177.376 176.870 0.008 0.000 1.061 40 L CA 0.425 55.251 54.840 -0.023 0.000 0.834 40 L CB -0.051 41.967 42.059 -0.069 0.000 1.029 40 L HN 0.589 nan 8.230 nan 0.000 0.473 41 Q N -0.727 119.092 119.800 0.032 0.000 2.379 41 Q HA 0.416 4.754 4.340 -0.002 0.000 0.278 41 Q C -1.887 174.232 176.000 0.199 0.000 1.068 41 Q CA -0.466 55.401 55.803 0.107 0.000 0.816 41 Q CB 3.215 32.027 28.738 0.123 0.000 1.387 41 Q HN -0.015 nan 8.270 nan 0.000 0.413 42 Y N 2.585 122.921 120.300 0.059 0.000 2.323 42 Y HA 0.214 4.762 4.550 -0.004 0.000 0.322 42 Y C -0.762 175.182 175.900 0.073 0.000 1.133 42 Y CA -0.845 57.293 58.100 0.063 0.000 1.093 42 Y CB 1.023 39.505 38.460 0.036 0.000 1.203 42 Y HN 0.739 nan 8.280 nan 0.000 0.427 43 N N 3.159 121.886 118.700 0.045 0.000 2.447 43 N HA 0.402 5.141 4.740 -0.002 0.000 0.271 43 N C 0.803 176.359 175.510 0.077 0.000 1.226 43 N CA 0.159 53.250 53.050 0.069 0.000 0.980 43 N CB 1.235 39.734 38.487 0.020 0.000 1.206 43 N HN 0.647 nan 8.380 nan 0.000 0.558 44 A N 0.351 123.207 122.820 0.060 0.000 1.908 44 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 44 A C 2.172 179.782 177.584 0.043 0.000 1.181 44 A CA 2.386 54.459 52.037 0.060 0.000 0.627 44 A CB -1.435 17.583 19.000 0.030 0.000 0.818 44 A HN 0.900 nan 8.150 nan 0.000 0.445 45 A N -1.145 121.678 122.820 0.005 0.000 1.933 45 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 45 A C 2.135 179.741 177.584 0.037 0.000 1.175 45 A CA 2.067 54.110 52.037 0.010 0.000 0.628 45 A CB -0.463 18.525 19.000 -0.020 0.000 0.814 45 A HN 0.539 nan 8.150 nan 0.000 0.444 46 Q N -0.052 119.745 119.800 -0.004 0.000 2.050 46 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 46 Q C 1.975 178.032 176.000 0.094 0.000 0.980 46 Q CA 2.189 57.962 55.803 -0.050 0.000 0.840 46 Q CB -1.034 27.444 28.738 -0.434 0.000 0.898 46 Q HN 0.487 nan 8.270 nan 0.000 0.424 47 G N 0.010 108.927 108.800 0.195 0.000 2.432 47 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.219 47 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.219 47 G C 0.983 175.974 174.900 0.151 0.000 1.135 47 G CA 0.989 46.247 45.100 0.264 0.000 0.767 47 G HN 0.368 nan 8.290 nan 0.000 0.550 48 D N 0.498 120.963 120.400 0.107 0.000 2.178 48 D HA -0.036 4.603 4.640 -0.002 0.000 0.202 48 D C 2.491 178.845 176.300 0.090 0.000 0.974 48 D CA 0.432 54.479 54.000 0.079 0.000 0.841 48 D CB -0.029 40.804 40.800 0.054 0.000 0.953 48 D HN 0.399 nan 8.370 nan 0.000 0.478 49 I N 0.576 121.213 120.570 0.112 0.000 2.333 49 I HA -0.168 4.000 4.170 -0.002 0.000 0.246 49 I C 2.343 178.559 176.117 0.166 0.000 1.106 49 I CA 1.432 62.812 61.300 0.134 0.000 1.411 49 I CB -0.117 37.979 38.000 0.160 0.000 1.082 49 I HN 0.045 nan 8.210 nan 0.000 0.420 50 T N -2.916 111.753 114.554 0.191 0.000 3.022 50 T HA 0.315 4.664 4.350 -0.002 0.000 0.250 50 T C 1.596 176.373 174.700 0.128 0.000 1.060 50 T CA 0.511 62.725 62.100 0.191 0.000 1.013 50 T CB 0.753 69.759 68.868 0.230 0.000 0.982 50 T HN 0.486 nan 8.240 nan 0.000 0.508 51 G N 1.538 110.407 108.800 0.115 0.000 2.199 51 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.254 51 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.254 51 G C 0.179 175.114 174.900 0.058 0.000 0.982 51 G CA -0.075 45.067 45.100 0.071 0.000 0.632 51 G HN 0.674 nan 8.290 nan 0.000 0.529 52 R N 1.070 121.622 120.500 0.087 0.000 2.582 52 R HA 0.495 4.834 4.340 -0.002 0.000 0.271 52 R C 0.001 176.304 176.300 0.005 0.000 1.078 52 R CA -0.464 55.641 56.100 0.008 0.000 1.127 52 R CB 0.469 30.732 30.300 -0.062 0.000 1.038 52 R HN 0.244 nan 8.270 nan 0.000 0.500 53 D N 2.717 123.082 120.400 -0.058 0.000 2.347 53 D HA 0.131 4.770 4.640 -0.002 0.000 0.235 53 D C -1.702 174.536 176.300 -0.102 0.000 1.149 53 D CA -2.027 51.949 54.000 -0.039 0.000 0.850 53 D CB 1.398 42.176 40.800 -0.036 0.000 1.061 53 D HN 0.147 nan 8.370 nan 0.000 0.487 54 P HA -0.153 nan 4.420 nan 0.000 0.216 54 P C 1.011 178.261 177.300 -0.083 0.000 1.154 54 P CA 1.395 64.474 63.100 -0.034 0.000 0.865 54 P CB 0.385 32.190 31.700 0.175 0.000 0.789 55 K N -0.781 119.597 120.400 -0.036 0.000 2.211 55 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 55 K C 2.126 178.686 176.600 -0.065 0.000 1.050 55 K CA 1.060 57.327 56.287 -0.034 0.000 0.945 55 K CB -0.223 32.270 32.500 -0.013 0.000 0.732 55 K HN 0.227 nan 8.250 nan 0.000 0.451 56 Q N -0.439 119.305 119.800 -0.093 0.000 2.432 56 Q HA -0.035 4.303 4.340 -0.002 0.000 0.205 56 Q C 1.535 177.457 176.000 -0.130 0.000 0.945 56 Q CA 0.919 56.665 55.803 -0.095 0.000 0.924 56 Q CB 0.549 29.236 28.738 -0.085 0.000 1.016 56 Q HN 0.268 nan 8.270 nan 0.000 0.503 57 V N -3.146 116.645 119.914 -0.206 0.000 3.644 57 V HA 0.173 4.292 4.120 -0.002 0.000 0.267 57 V C 0.864 176.861 176.094 -0.161 0.000 1.277 57 V CA -0.247 61.913 62.300 -0.233 0.000 1.096 57 V CB 0.047 31.611 31.823 -0.431 0.000 0.828 57 V HN 0.057 nan 8.190 nan 0.000 0.446 58 I N 2.902 123.401 120.570 -0.118 0.000 2.683 58 I HA 0.374 4.542 4.170 -0.002 0.000 0.286 58 I C 1.597 177.689 176.117 -0.041 0.000 1.175 58 I CA 1.846 63.116 61.300 -0.049 0.000 1.429 58 I CB -0.052 37.939 38.000 -0.016 0.000 1.371 58 I HN 0.555 nan 8.210 nan 0.000 0.569 59 G N 5.945 114.729 108.800 -0.027 0.000 2.234 59 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.235 59 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.235 59 G C 0.480 175.364 174.900 -0.026 0.000 0.997 59 G CA -0.322 44.766 45.100 -0.021 0.000 0.623 59 G HN 0.545 nan 8.290 nan 0.000 0.514 60 K N 0.691 121.065 120.400 -0.042 0.000 2.126 60 K HA 0.355 4.673 4.320 -0.002 0.000 0.257 60 K C 0.069 176.643 176.600 -0.043 0.000 1.007 60 K CA -0.631 55.626 56.287 -0.050 0.000 0.928 60 K CB 0.543 32.998 32.500 -0.075 0.000 1.013 60 K HN 0.161 nan 8.250 nan 0.000 0.473 61 N N 2.068 120.737 118.700 -0.052 0.000 2.422 61 N HA -0.010 4.729 4.740 -0.002 0.000 0.264 61 N C 0.371 175.801 175.510 -0.133 0.000 1.063 61 N CA 0.029 53.047 53.050 -0.054 0.000 0.959 61 N CB 0.457 38.926 38.487 -0.029 0.000 1.087 61 N HN 0.480 nan 8.380 nan 0.000 0.483 62 F N 4.644 124.359 119.950 -0.393 0.000 2.095 62 F HA -0.130 4.394 4.527 -0.004 0.000 0.298 62 F C 1.142 176.505 175.800 -0.728 0.000 1.104 62 F CA 1.639 59.259 58.000 -0.634 0.000 1.232 62 F CB -0.121 38.323 39.000 -0.926 0.000 0.987 62 F HN 0.514 nan 8.300 nan 0.000 0.475 63 F N 0.374 120.095 119.950 -0.382 0.000 2.367 63 F HA 0.025 4.549 4.527 -0.005 0.000 0.298 63 F C 2.384 177.894 175.800 -0.483 0.000 1.094 63 F CA 1.326 58.964 58.000 -0.604 0.000 1.409 63 F CB -0.753 37.666 39.000 -0.969 0.000 1.064 63 F HN -0.044 nan 8.300 nan 0.000 0.528 64 K N -0.213 120.070 120.400 -0.194 0.000 2.202 64 K HA -0.036 4.283 4.320 -0.002 0.000 0.201 64 K C 1.062 177.549 176.600 -0.189 0.000 1.051 64 K CA 1.194 57.389 56.287 -0.154 0.000 0.977 64 K CB 0.134 32.589 32.500 -0.076 0.000 0.792 64 K HN 0.028 nan 8.250 nan 0.000 0.469 65 D N 0.025 120.304 120.400 -0.202 0.000 2.652 65 D HA -0.024 4.614 4.640 -0.002 0.000 0.261 65 D C 1.976 178.152 176.300 -0.207 0.000 1.024 65 D CA 0.827 54.726 54.000 -0.169 0.000 0.958 65 D CB 0.121 40.850 40.800 -0.119 0.000 1.113 65 D HN 0.018 nan 8.370 nan 0.000 0.471 66 V N 0.760 120.499 119.914 -0.292 0.000 2.500 66 V HA 0.184 4.302 4.120 -0.002 0.000 0.243 66 V C 1.199 177.043 176.094 -0.417 0.000 1.039 66 V CA 1.175 63.302 62.300 -0.288 0.000 1.053 66 V CB -0.073 31.585 31.823 -0.275 0.000 0.695 66 V HN 0.188 nan 8.190 nan 0.000 0.463 67 A N 0.505 122.868 122.820 -0.761 0.000 3.258 67 A HA 0.520 4.839 4.320 -0.002 0.000 0.318 67 A C -1.468 175.689 177.584 -0.712 0.000 0.990 67 A CA -0.875 50.633 52.037 -0.880 0.000 0.885 67 A CB 0.237 18.229 19.000 -1.681 0.000 1.090 67 A HN 0.308 nan 8.150 nan 0.000 0.479 68 P HA -0.142 nan 4.420 nan 0.000 0.220 68 P C 1.675 178.802 177.300 -0.288 0.000 1.148 68 P CA 1.565 64.380 63.100 -0.474 0.000 0.803 68 P CB -0.391 30.942 31.700 -0.612 0.000 0.782 69 C N -1.083 118.071 119.300 -0.243 0.000 2.449 69 C HA 0.025 4.484 4.460 -0.002 0.000 0.283 69 C C 2.422 177.503 174.990 0.150 0.000 1.453 69 C CA 1.144 60.164 59.018 0.004 0.000 1.779 69 C CB -2.422 25.382 27.740 0.107 0.000 1.779 69 C HN 0.344 nan 8.230 nan 0.000 0.546 70 T N -3.471 111.023 114.554 -0.100 0.000 3.107 70 T HA 0.053 4.402 4.350 -0.002 0.000 0.249 70 T C 0.366 175.102 174.700 0.061 0.000 1.096 70 T CA 0.612 62.604 62.100 -0.180 0.000 1.012 70 T CB -0.529 67.772 68.868 -0.944 0.000 0.977 70 T HN 0.490 nan 8.240 nan 0.000 0.527 71 D N 2.125 122.555 120.400 0.050 0.000 2.508 71 D HA 0.389 5.028 4.640 -0.002 0.000 0.224 71 D C -0.711 175.700 176.300 0.185 0.000 1.171 71 D CA 0.147 54.220 54.000 0.122 0.000 1.006 71 D CB -0.262 40.544 40.800 0.010 0.000 1.073 71 D HN 0.332 nan 8.370 nan 0.000 0.513 72 S N 2.551 118.397 115.700 0.243 0.000 2.567 72 S HA 0.408 4.877 4.470 -0.002 0.000 0.270 72 S C -2.299 172.400 174.600 0.164 0.000 1.152 72 S CA -1.078 57.242 58.200 0.200 0.000 0.835 72 S CB 1.575 64.935 63.200 0.266 0.000 1.115 72 S HN -0.004 nan 8.310 nan 0.000 0.459 73 P HA -0.023 nan 4.420 nan 0.000 0.219 73 P C 0.474 177.797 177.300 0.038 0.000 1.146 73 P CA 1.126 64.245 63.100 0.031 0.000 0.808 73 P CB 0.139 31.848 31.700 0.014 0.000 0.779 74 E N -2.930 117.333 120.200 0.105 0.000 2.427 74 E HA -0.038 4.311 4.350 -0.002 0.000 0.196 74 E C 1.208 177.784 176.600 -0.040 0.000 1.028 74 E CA 0.679 57.107 56.400 0.047 0.000 0.864 74 E CB -0.320 29.504 29.700 0.207 0.000 0.813 74 E HN 0.274 nan 8.360 nan 0.000 0.514 75 F N -1.724 118.211 119.950 -0.026 0.000 2.102 75 F HA 0.103 4.624 4.527 -0.010 0.000 0.245 75 F C 1.583 177.461 175.800 0.129 0.000 1.049 75 F CA -0.277 57.716 58.000 -0.011 0.000 1.227 75 F CB -0.648 38.300 39.000 -0.087 0.000 1.527 75 F HN -0.095 nan 8.300 nan 0.000 0.624 76 Y N 1.654 122.135 120.300 0.302 0.000 2.151 76 Y HA -0.063 4.485 4.550 -0.004 0.000 0.284 76 Y C 2.319 178.165 175.900 -0.091 0.000 1.166 76 Y CA 1.762 59.748 58.100 -0.189 0.000 1.163 76 Y CB -1.111 37.089 38.460 -0.433 0.000 0.974 76 Y HN 0.197 nan 8.280 nan 0.000 0.511 77 G N -0.256 108.516 108.800 -0.046 0.000 2.442 77 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 77 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 77 G C 1.799 176.635 174.900 -0.106 0.000 1.141 77 G CA 0.941 45.944 45.100 -0.161 0.000 0.763 77 G HN 0.412 nan 8.290 nan 0.000 0.554 78 K N -0.691 119.690 120.400 -0.032 0.000 2.103 78 K HA 0.044 4.363 4.320 -0.002 0.000 0.204 78 K C 2.114 178.730 176.600 0.027 0.000 1.052 78 K CA 0.863 57.133 56.287 -0.029 0.000 0.945 78 K CB -0.259 32.196 32.500 -0.074 0.000 0.722 78 K HN 0.330 nan 8.250 nan 0.000 0.443 79 F N 3.142 123.069 119.950 -0.039 0.000 2.102 79 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 79 F C 2.122 177.820 175.800 -0.170 0.000 1.105 79 F CA 1.790 59.762 58.000 -0.046 0.000 1.239 79 F CB -0.121 38.951 39.000 0.120 0.000 0.991 79 F HN -0.114 nan 8.300 nan 0.000 0.474 80 K N 0.056 120.352 120.400 -0.174 0.000 2.097 80 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 80 K C 2.027 178.443 176.600 -0.307 0.000 1.049 80 K CA 1.822 57.908 56.287 -0.334 0.000 0.933 80 K CB -0.781 31.481 32.500 -0.396 0.000 0.717 80 K HN 0.338 nan 8.250 nan 0.000 0.442 81 E N 0.819 120.883 120.200 -0.226 0.000 2.106 81 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 81 E C 2.092 178.586 176.600 -0.177 0.000 0.984 81 E CA 1.425 57.722 56.400 -0.171 0.000 0.806 81 E CB -0.289 29.340 29.700 -0.117 0.000 0.750 81 E HN 0.533 nan 8.360 nan 0.000 0.458 82 G N 0.723 109.394 108.800 -0.215 0.000 2.402 82 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 82 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 82 G C 1.762 176.497 174.900 -0.275 0.000 1.162 82 G CA 0.922 45.906 45.100 -0.193 0.000 0.777 82 G HN 0.216 nan 8.290 nan 0.000 0.539 83 V N 1.575 121.142 119.914 -0.579 0.000 2.407 83 V HA -0.139 3.979 4.120 -0.002 0.000 0.248 83 V C 3.297 179.274 176.094 -0.196 0.000 1.055 83 V CA 1.992 63.986 62.300 -0.510 0.000 1.049 83 V CB -0.841 30.534 31.823 -0.746 0.000 0.662 83 V HN 0.474 nan 8.190 nan 0.000 0.455 84 A N -0.325 122.383 122.820 -0.186 0.000 1.898 84 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 84 A C 2.389 179.935 177.584 -0.064 0.000 1.181 84 A CA 2.123 54.096 52.037 -0.107 0.000 0.620 84 A CB -0.559 18.373 19.000 -0.112 0.000 0.819 84 A HN 0.515 nan 8.150 nan 0.000 0.442 85 S N -1.524 114.137 115.700 -0.064 0.000 2.527 85 S HA 0.308 4.777 4.470 -0.002 0.000 0.222 85 S C 1.517 176.113 174.600 -0.006 0.000 0.985 85 S CA 0.825 59.005 58.200 -0.033 0.000 0.921 85 S CB -0.075 63.105 63.200 -0.033 0.000 0.772 85 S HN 1.603 nan 8.310 nan 0.000 0.529 86 G N 2.471 111.278 108.800 0.012 0.000 2.166 86 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 86 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 86 G C -0.272 174.671 174.900 0.071 0.000 0.986 86 G CA 0.509 45.644 45.100 0.058 0.000 0.683 86 G HN 0.746 nan 8.290 nan 0.000 0.527 87 N N -1.364 117.373 118.700 0.062 0.000 2.287 87 N HA 0.739 5.478 4.740 -0.002 0.000 0.289 87 N C -1.187 174.368 175.510 0.075 0.000 1.066 87 N CA -1.129 51.962 53.050 0.068 0.000 0.841 87 N CB 2.437 40.949 38.487 0.041 0.000 1.599 87 N HN 0.526 nan 8.380 nan 0.000 0.476 88 L N 1.433 122.721 121.223 0.108 0.000 2.562 88 L HA 0.675 5.013 4.340 -0.002 0.000 0.266 88 L C -1.900 175.049 176.870 0.132 0.000 0.949 88 L CA -0.169 54.737 54.840 0.111 0.000 0.879 88 L CB 2.061 44.201 42.059 0.135 0.000 1.278 88 L HN 0.929 nan 8.230 nan 0.000 0.404 89 N N 2.504 121.285 118.700 0.135 0.000 2.875 89 N HA 0.470 5.209 4.740 -0.002 0.000 0.253 89 N C -1.920 173.709 175.510 0.199 0.000 1.296 89 N CA 0.033 53.193 53.050 0.184 0.000 0.816 89 N CB 1.339 39.926 38.487 0.166 0.000 1.504 89 N HN 0.637 nan 8.380 nan 0.000 0.582 90 T N 2.392 117.107 114.554 0.270 0.000 2.956 90 T HA 0.617 4.966 4.350 -0.002 0.000 0.312 90 T C -1.497 173.405 174.700 0.337 0.000 1.151 90 T CA -0.493 61.764 62.100 0.262 0.000 1.024 90 T CB 0.881 69.891 68.868 0.237 0.000 1.140 90 T HN 0.422 nan 8.240 nan 0.000 0.473 91 M N 5.393 125.142 119.600 0.248 0.000 2.393 91 M HA 0.771 5.249 4.480 -0.002 0.000 0.299 91 M C -1.867 174.584 176.300 0.252 0.000 1.103 91 M CA -0.731 54.647 55.300 0.130 0.000 0.910 91 M CB 1.209 33.788 32.600 -0.035 0.000 1.659 91 M HN 0.722 nan 8.290 nan 0.000 0.445 92 F N 0.413 120.407 119.950 0.073 0.000 2.741 92 F HA 0.623 5.144 4.527 -0.010 0.000 0.311 92 F C -1.509 174.352 175.800 0.102 0.000 1.149 92 F CA -1.060 56.985 58.000 0.075 0.000 0.930 92 F CB 0.949 39.990 39.000 0.070 0.000 1.312 92 F HN 0.501 nan 8.300 nan 0.000 0.450 93 E N 0.647 120.999 120.200 0.253 0.000 2.283 93 E HA 0.505 4.854 4.350 -0.002 0.000 0.271 93 E C -1.910 174.923 176.600 0.388 0.000 1.031 93 E CA -0.768 55.734 56.400 0.169 0.000 0.868 93 E CB 2.164 31.924 29.700 0.099 0.000 1.094 93 E HN 0.635 nan 8.360 nan 0.000 0.401 94 Y N -0.420 119.933 120.300 0.087 0.000 2.656 94 Y HA 0.222 4.785 4.550 0.023 0.000 0.334 94 Y C -1.161 174.728 175.900 -0.017 0.000 1.179 94 Y CA -0.530 57.673 58.100 0.172 0.000 1.050 94 Y CB 2.318 41.026 38.460 0.414 0.000 1.308 94 Y HN 0.364 nan 8.280 nan 0.000 0.456 95 T N 4.669 119.140 114.554 -0.138 0.000 2.786 95 T HA 0.466 4.815 4.350 -0.002 0.000 0.283 95 T C -1.405 173.447 174.700 0.254 0.000 0.992 95 T CA -0.366 61.710 62.100 -0.039 0.000 0.954 95 T CB 0.097 68.927 68.868 -0.063 0.000 0.934 95 T HN 0.226 nan 8.240 nan 0.000 0.440 96 F N 4.017 124.089 119.950 0.202 0.000 2.411 96 F HA 0.365 4.896 4.527 0.006 0.000 0.355 96 F C 0.976 176.851 175.800 0.125 0.000 1.117 96 F CA -1.942 56.177 58.000 0.198 0.000 1.139 96 F CB 0.970 40.088 39.000 0.197 0.000 1.120 96 F HN 0.578 nan 8.300 nan 0.000 0.493 97 D N 0.754 121.335 120.400 0.302 0.000 2.594 97 D HA 0.017 4.656 4.640 -0.002 0.000 0.256 97 D C -0.737 175.677 176.300 0.189 0.000 1.393 97 D CA -0.167 53.948 54.000 0.192 0.000 0.797 97 D CB -0.933 39.950 40.800 0.138 0.000 1.110 97 D HN 0.254 nan 8.370 nan 0.000 0.495 98 Y N 2.479 122.801 120.300 0.036 0.000 2.367 98 Y HA 0.314 4.859 4.550 -0.008 0.000 0.342 98 Y C 0.712 176.602 175.900 -0.017 0.000 0.979 98 Y CA -0.137 57.955 58.100 -0.013 0.000 1.161 98 Y CB 0.514 38.933 38.460 -0.068 0.000 1.155 98 Y HN 0.045 nan 8.280 nan 0.000 0.503 99 Q N 4.556 124.113 119.800 -0.404 0.000 2.481 99 Q HA -0.243 4.095 4.340 -0.002 0.000 0.272 99 Q C -0.766 175.136 176.000 -0.163 0.000 1.157 99 Q CA 1.287 56.857 55.803 -0.388 0.000 0.935 99 Q CB -1.414 26.955 28.738 -0.615 0.000 1.338 99 Q HN 0.799 nan 8.270 nan 0.000 0.494 100 M N -4.259 115.304 119.600 -0.062 0.000 2.682 100 M HA 0.483 4.961 4.480 -0.002 0.000 0.272 100 M C -0.750 175.568 176.300 0.030 0.000 1.232 100 M CA -0.988 54.312 55.300 -0.000 0.000 0.849 100 M CB 1.612 34.239 32.600 0.045 0.000 1.695 100 M HN -0.165 nan 8.290 nan 0.000 0.481 101 T N 2.746 117.322 114.554 0.037 0.000 2.902 101 T HA 0.276 4.625 4.350 -0.002 0.000 0.301 101 T C -2.474 172.266 174.700 0.066 0.000 1.012 101 T CA -0.173 61.952 62.100 0.041 0.000 1.151 101 T CB -0.257 68.631 68.868 0.034 0.000 0.946 101 T HN 0.407 nan 8.240 nan 0.000 0.542 102 P HA 0.111 nan 4.420 nan 0.000 0.260 102 P C -0.590 176.749 177.300 0.066 0.000 1.185 102 P CA 0.205 63.350 63.100 0.076 0.000 0.763 102 P CB 0.203 31.933 31.700 0.050 0.000 0.776 103 T N 3.787 118.395 114.554 0.089 0.000 2.841 103 T HA 0.302 4.651 4.350 -0.002 0.000 0.285 103 T C -0.290 174.400 174.700 -0.018 0.000 0.991 103 T CA -0.775 61.357 62.100 0.053 0.000 0.966 103 T CB 1.250 70.175 68.868 0.096 0.000 0.962 103 T HN 0.173 nan 8.240 nan 0.000 0.438 104 K N 2.999 123.373 120.400 -0.044 0.000 2.234 104 K HA 0.642 4.961 4.320 -0.002 0.000 0.282 104 K C -0.348 176.177 176.600 -0.125 0.000 1.039 104 K CA -0.544 55.695 56.287 -0.081 0.000 0.928 104 K CB 0.477 32.948 32.500 -0.047 0.000 1.039 104 K HN 0.508 nan 8.250 nan 0.000 0.470 105 V N -0.064 119.740 119.914 -0.184 0.000 3.159 105 V HA 0.552 4.671 4.120 -0.002 0.000 0.308 105 V C -1.265 174.737 176.094 -0.153 0.000 1.190 105 V CA -1.207 60.971 62.300 -0.204 0.000 1.037 105 V CB 1.739 33.364 31.823 -0.330 0.000 1.060 105 V HN 0.751 nan 8.190 nan 0.000 0.437 106 K N 1.163 121.464 120.400 -0.165 0.000 2.185 106 K HA 0.788 5.106 4.320 -0.002 0.000 0.269 106 K C -1.449 175.121 176.600 -0.050 0.000 0.987 106 K CA -0.554 55.652 56.287 -0.136 0.000 0.865 106 K CB 1.830 34.213 32.500 -0.195 0.000 1.090 106 K HN 0.726 nan 8.250 nan 0.000 0.450 107 V N 4.101 123.927 119.914 -0.147 0.000 2.495 107 V HA 0.279 4.398 4.120 -0.002 0.000 0.298 107 V C -0.750 175.253 176.094 -0.151 0.000 1.031 107 V CA -0.803 61.377 62.300 -0.201 0.000 0.871 107 V CB 1.459 32.831 31.823 -0.752 0.000 0.988 107 V HN 0.826 nan 8.190 nan 0.000 0.432 108 H N 5.424 124.460 119.070 -0.057 0.000 2.800 108 H HA 0.585 5.139 4.556 -0.003 0.000 0.322 108 H C -1.117 174.197 175.328 -0.023 0.000 0.979 108 H CA -0.878 55.121 56.048 -0.082 0.000 1.277 108 H CB 1.219 30.814 29.762 -0.277 0.000 1.484 108 H HN 0.572 nan 8.280 nan 0.000 0.512 109 M N 4.950 124.576 119.600 0.043 0.000 2.268 109 M HA 0.312 4.791 4.480 -0.002 0.000 0.344 109 M C -0.802 175.476 176.300 -0.036 0.000 1.106 109 M CA -0.358 54.932 55.300 -0.016 0.000 1.010 109 M CB 2.020 34.708 32.600 0.147 0.000 1.649 109 M HN 0.467 nan 8.290 nan 0.000 0.443 110 K N 2.240 122.611 120.400 -0.048 0.000 2.525 110 K HA 0.324 4.643 4.320 -0.002 0.000 0.254 110 K C -1.240 175.475 176.600 0.191 0.000 0.934 110 K CA -0.777 55.542 56.287 0.052 0.000 0.802 110 K CB 2.536 35.006 32.500 -0.050 0.000 1.295 110 K HN 0.576 nan 8.250 nan 0.000 0.433 111 K N 2.073 122.589 120.400 0.192 0.000 2.448 111 K HA 0.157 4.476 4.320 -0.002 0.000 0.278 111 K C -0.323 176.312 176.600 0.058 0.000 1.009 111 K CA 0.070 56.407 56.287 0.085 0.000 0.995 111 K CB 0.710 33.236 32.500 0.043 0.000 0.917 111 K HN 0.659 nan 8.250 nan 0.000 0.481 112 A N 4.001 126.736 122.820 -0.141 0.000 2.296 112 A HA 0.083 4.401 4.320 -0.002 0.000 0.264 112 A C 1.038 178.618 177.584 -0.007 0.000 1.097 112 A CA -0.553 51.482 52.037 -0.004 0.000 0.811 112 A CB 0.428 19.229 19.000 -0.331 0.000 1.072 112 A HN 0.849 nan 8.150 nan 0.000 0.495 113 L N 0.324 121.597 121.223 0.085 0.000 2.068 113 L HA 0.033 4.372 4.340 -0.002 0.000 0.204 113 L C 1.142 178.002 176.870 -0.017 0.000 1.076 113 L CA 1.481 56.344 54.840 0.040 0.000 0.753 113 L CB -0.701 41.402 42.059 0.073 0.000 0.910 113 L HN 0.659 nan 8.230 nan 0.000 0.439 114 S N 0.073 115.760 115.700 -0.022 0.000 2.549 114 S HA 0.332 4.801 4.470 -0.002 0.000 0.283 114 S C 1.064 175.598 174.600 -0.111 0.000 1.320 114 S CA 0.161 58.331 58.200 -0.051 0.000 1.058 114 S CB 0.773 63.950 63.200 -0.038 0.000 0.882 114 S HN 0.679 nan 8.310 nan 0.000 0.498 115 G N 3.831 112.576 108.800 -0.090 0.000 2.808 115 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.470 115 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.470 115 G C 0.071 174.870 174.900 -0.167 0.000 1.041 115 G CA 1.228 46.268 45.100 -0.100 0.000 0.839 115 G HN 0.743 nan 8.290 nan 0.000 0.825 116 D N 0.626 120.932 120.400 -0.156 0.000 3.133 116 D HA 0.504 5.143 4.640 -0.002 0.000 0.288 116 D C 0.167 176.312 176.300 -0.258 0.000 1.346 116 D CA 0.550 54.446 54.000 -0.173 0.000 0.934 116 D CB 0.032 40.827 40.800 -0.009 0.000 1.042 116 D HN 0.566 nan 8.370 nan 0.000 0.506 117 S N -0.456 114.924 115.700 -0.532 0.000 2.568 117 S HA 0.688 5.157 4.470 -0.002 0.000 0.293 117 S C -0.913 173.155 174.600 -0.886 0.000 1.089 117 S CA -0.839 57.058 58.200 -0.504 0.000 0.945 117 S CB 1.376 64.333 63.200 -0.406 0.000 1.077 117 S HN 0.089 nan 8.310 nan 0.000 0.485 118 Y N -0.689 119.458 120.300 -0.255 0.000 2.421 118 Y HA 0.519 5.068 4.550 -0.002 0.000 0.339 118 Y C -1.121 174.574 175.900 -0.342 0.000 0.996 118 Y CA -0.870 57.133 58.100 -0.161 0.000 1.046 118 Y CB 1.338 39.895 38.460 0.162 0.000 1.226 118 Y HN 0.785 nan 8.280 nan 0.000 0.445 119 W N 2.467 123.709 121.300 -0.096 0.000 2.438 119 W HA 0.710 5.368 4.660 -0.004 0.000 0.324 119 W C -1.019 175.158 176.519 -0.569 0.000 1.119 119 W CA -0.866 56.195 57.345 -0.472 0.000 1.221 119 W CB 1.430 30.322 29.460 -0.947 0.000 1.253 119 W HN 0.116 nan 8.180 nan 0.000 0.555 120 V N 4.469 124.186 119.914 -0.328 0.000 2.407 120 V HA 0.386 4.505 4.120 -0.002 0.000 0.291 120 V C -0.788 175.138 176.094 -0.281 0.000 1.018 120 V CA -0.965 61.170 62.300 -0.275 0.000 0.842 120 V CB 0.308 32.028 31.823 -0.172 0.000 0.996 120 V HN 0.237 nan 8.190 nan 0.000 0.426 121 F N 3.914 123.926 119.950 0.103 0.000 2.443 121 F HA 0.796 5.321 4.527 -0.005 0.000 0.335 121 F C 0.058 176.061 175.800 0.338 0.000 1.104 121 F CA -1.062 57.040 58.000 0.170 0.000 1.013 121 F CB 1.924 40.853 39.000 -0.118 0.000 1.136 121 F HN 0.159 nan 8.300 nan 0.000 0.470 122 V N 2.667 122.939 119.914 0.595 0.000 2.760 122 V HA 0.637 4.756 4.120 -0.002 0.000 0.309 122 V C -0.798 175.429 176.094 0.222 0.000 1.077 122 V CA -1.157 61.371 62.300 0.381 0.000 0.910 122 V CB 2.232 34.255 31.823 0.333 0.000 1.008 122 V HN 0.809 nan 8.190 nan 0.000 0.424 123 K N 2.850 123.198 120.400 -0.087 0.000 2.512 123 K HA 0.760 5.079 4.320 -0.002 0.000 0.263 123 K C -0.900 175.590 176.600 -0.183 0.000 0.966 123 K CA -1.154 55.019 56.287 -0.190 0.000 0.851 123 K CB 2.414 34.639 32.500 -0.458 0.000 1.395 123 K HN 0.424 nan 8.250 nan 0.000 0.440 124 R N 0.643 121.073 120.500 -0.117 0.000 2.641 124 R HA 0.335 4.674 4.340 -0.002 0.000 0.269 124 R C 0.207 176.431 176.300 -0.127 0.000 1.074 124 R CA -0.384 55.658 56.100 -0.097 0.000 1.133 124 R CB 1.022 31.292 30.300 -0.050 0.000 1.029 124 R HN 0.592 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.853 119.914 -0.101 0.000 2.409 125 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 125 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 125 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556