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 1s4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 4.192 124.390 120.200 -0.004 0.000 2.324 2 E HA 0.132 4.484 4.350 0.003 0.000 0.271 2 E C -0.770 175.822 176.600 -0.012 0.000 1.028 2 E CA 0.168 56.549 56.400 -0.031 0.000 0.890 2 E CB 0.413 30.042 29.700 -0.119 0.000 1.004 2 E HN 0.561 nan 8.360 nan 0.000 0.431 3 H N 1.407 120.449 119.070 -0.046 0.000 2.914 3 H HA 0.397 4.955 4.556 0.003 0.000 0.264 3 H C -0.628 174.686 175.328 -0.023 0.000 1.433 3 H CA -0.632 55.398 56.048 -0.030 0.000 1.342 3 H CB -0.497 29.253 29.762 -0.019 0.000 1.582 3 H HN -0.063 nan 8.280 nan 0.000 0.525 4 V N 2.111 122.018 119.914 -0.012 0.000 2.668 4 V HA 0.528 4.650 4.120 0.003 0.000 0.304 4 V C 0.195 176.375 176.094 0.144 0.000 1.071 4 V CA -0.917 61.383 62.300 -0.001 0.000 0.894 4 V CB 1.627 33.409 31.823 -0.068 0.000 1.008 4 V HN 0.982 nan 8.190 nan 0.000 0.425 5 A N 3.862 126.740 122.820 0.097 0.000 2.327 5 A HA 0.743 5.065 4.320 0.003 0.000 0.283 5 A C -0.581 176.998 177.584 -0.008 0.000 1.127 5 A CA -0.338 51.769 52.037 0.117 0.000 0.810 5 A CB 0.368 19.398 19.000 0.051 0.000 1.066 5 A HN 0.870 nan 8.150 nan 0.000 0.492 6 F N 2.373 122.165 119.950 -0.263 0.000 2.578 6 F HA 0.397 4.928 4.527 0.008 0.000 0.376 6 F C 1.383 176.929 175.800 -0.423 0.000 1.085 6 F CA 1.429 58.986 58.000 -0.738 0.000 1.260 6 F CB 0.333 38.960 39.000 -0.621 0.000 1.095 6 F HN 1.197 nan 8.300 nan 0.000 0.573 7 G N 3.000 111.320 108.800 -0.800 0.000 2.157 7 G HA2 -0.259 3.703 3.960 0.003 0.000 0.248 7 G HA3 -0.259 3.703 3.960 0.003 0.000 0.248 7 G C 0.259 174.994 174.900 -0.275 0.000 0.979 7 G CA 0.098 44.887 45.100 -0.518 0.000 0.650 7 G HN 0.835 nan 8.290 nan 0.000 0.529 8 S N 0.803 116.360 115.700 -0.238 0.000 2.537 8 S HA 0.311 4.784 4.470 0.003 0.000 0.286 8 S C 1.622 176.170 174.600 -0.088 0.000 1.299 8 S CA 0.483 58.602 58.200 -0.134 0.000 1.067 8 S CB 0.842 63.967 63.200 -0.125 0.000 0.864 8 S HN 0.645 nan 8.310 nan 0.000 0.494 9 E N 2.096 122.264 120.200 -0.053 0.000 2.265 9 E HA -0.188 4.164 4.350 0.003 0.000 0.196 9 E C 0.419 177.014 176.600 -0.008 0.000 0.996 9 E CA 1.207 57.596 56.400 -0.018 0.000 0.832 9 E CB -0.171 29.520 29.700 -0.015 0.000 0.756 9 E HN 0.712 nan 8.360 nan 0.000 0.491 10 D N 0.589 120.972 120.400 -0.029 0.000 2.571 10 D HA 0.041 4.683 4.640 0.003 0.000 0.239 10 D C 1.403 177.672 176.300 -0.051 0.000 1.267 10 D CA -0.456 53.529 54.000 -0.025 0.000 0.823 10 D CB -0.315 40.472 40.800 -0.022 0.000 1.056 10 D HN 0.266 nan 8.370 nan 0.000 0.494 11 I N 1.627 122.144 120.570 -0.087 0.000 2.264 11 I HA -0.291 3.881 4.170 0.003 0.000 0.248 11 I C 2.314 178.341 176.117 -0.150 0.000 1.111 11 I CA 1.613 62.812 61.300 -0.169 0.000 1.382 11 I CB 0.152 37.960 38.000 -0.320 0.000 1.060 11 I HN 0.015 nan 8.210 nan 0.000 0.418 12 E N 0.617 120.787 120.200 -0.049 0.000 2.204 12 E HA -0.267 4.085 4.350 0.003 0.000 0.195 12 E C 1.379 178.011 176.600 0.054 0.000 0.990 12 E CA 1.612 58.037 56.400 0.042 0.000 0.821 12 E CB -0.689 29.100 29.700 0.148 0.000 0.750 12 E HN 0.560 nan 8.360 nan 0.000 0.477 13 N N 0.612 119.318 118.700 0.011 0.000 2.173 13 N HA -0.051 4.691 4.740 0.003 0.000 0.184 13 N C 1.765 177.269 175.510 -0.011 0.000 1.025 13 N CA 2.213 55.270 53.050 0.012 0.000 0.852 13 N CB -0.512 37.974 38.487 -0.000 0.000 0.998 13 N HN 0.170 nan 8.380 nan 0.000 0.427 14 T N 1.136 115.658 114.554 -0.054 0.000 2.720 14 T HA -0.041 4.311 4.350 0.003 0.000 0.268 14 T C 1.776 176.426 174.700 -0.083 0.000 1.037 14 T CA 0.852 62.903 62.100 -0.082 0.000 1.144 14 T CB -0.305 68.489 68.868 -0.123 0.000 0.864 14 T HN 0.147 nan 8.240 nan 0.000 0.444 15 L N 0.663 121.816 121.223 -0.116 0.000 2.395 15 L HA 0.123 4.465 4.340 0.003 0.000 0.218 15 L C 2.938 179.863 176.870 0.091 0.000 1.130 15 L CA 0.492 55.264 54.840 -0.114 0.000 0.826 15 L CB -0.695 41.097 42.059 -0.445 0.000 0.941 15 L HN 0.242 nan 8.230 nan 0.000 0.451 16 A N 1.403 124.294 122.820 0.118 0.000 2.019 16 A HA -0.193 4.129 4.320 0.003 0.000 0.219 16 A C 2.238 179.882 177.584 0.100 0.000 1.164 16 A CA 1.540 53.671 52.037 0.157 0.000 0.644 16 A CB -0.344 18.725 19.000 0.115 0.000 0.805 16 A HN 0.532 nan 8.150 nan 0.000 0.449 17 K N -1.202 119.230 120.400 0.054 0.000 2.444 17 K HA 0.239 4.561 4.320 0.003 0.000 0.193 17 K C 0.136 176.757 176.600 0.035 0.000 1.024 17 K CA -0.018 56.289 56.287 0.033 0.000 1.077 17 K CB -0.037 32.467 32.500 0.007 0.000 0.833 17 K HN 0.417 nan 8.250 nan 0.000 0.517 18 M N 3.615 123.249 119.600 0.056 0.000 2.238 18 M HA 0.129 4.611 4.480 0.003 0.000 0.350 18 M C -0.485 175.868 176.300 0.088 0.000 1.138 18 M CA -0.800 54.532 55.300 0.053 0.000 1.040 18 M CB 1.425 34.040 32.600 0.026 0.000 1.639 18 M HN 0.196 nan 8.290 nan 0.000 0.451 19 D N 2.353 122.789 120.400 0.061 0.000 2.451 19 D HA 0.031 4.673 4.640 0.003 0.000 0.259 19 D C 0.412 176.756 176.300 0.073 0.000 1.201 19 D CA -0.328 53.711 54.000 0.064 0.000 1.028 19 D CB 0.545 41.371 40.800 0.042 0.000 1.095 19 D HN 0.709 nan 8.370 nan 0.000 0.539 20 D N -0.584 119.858 120.400 0.070 0.000 2.218 20 D HA -0.137 4.505 4.640 0.003 0.000 0.204 20 D C 1.825 178.159 176.300 0.056 0.000 0.976 20 D CA 1.247 55.293 54.000 0.076 0.000 0.853 20 D CB -0.768 40.073 40.800 0.068 0.000 0.939 20 D HN 0.577 nan 8.370 nan 0.000 0.481 21 G N 0.453 109.277 108.800 0.040 0.000 2.402 21 G HA2 -0.267 3.695 3.960 0.003 0.000 0.216 21 G HA3 -0.267 3.695 3.960 0.003 0.000 0.216 21 G C 1.726 176.636 174.900 0.015 0.000 1.162 21 G CA 0.528 45.644 45.100 0.026 0.000 0.777 21 G HN 0.325 nan 8.290 nan 0.000 0.539 22 Q N -0.789 119.018 119.800 0.013 0.000 2.172 22 Q HA 0.100 4.442 4.340 0.003 0.000 0.200 22 Q C 2.476 178.460 176.000 -0.027 0.000 0.964 22 Q CA 0.380 56.177 55.803 -0.010 0.000 0.855 22 Q CB -0.138 28.592 28.738 -0.013 0.000 0.918 22 Q HN 0.359 nan 8.270 nan 0.000 0.444 23 L N 1.312 122.537 121.223 0.003 0.000 2.127 23 L HA -0.193 4.150 4.340 0.003 0.000 0.211 23 L C 1.321 178.172 176.870 -0.032 0.000 1.089 23 L CA 1.643 56.480 54.840 -0.005 0.000 0.757 23 L CB -0.214 41.901 42.059 0.094 0.000 0.899 23 L HN 0.115 nan 8.230 nan 0.000 0.434 24 D N -0.926 119.471 120.400 -0.004 0.000 2.350 24 D HA -0.052 4.590 4.640 0.003 0.000 0.216 24 D C 1.863 178.139 176.300 -0.040 0.000 0.968 24 D CA 1.120 55.117 54.000 -0.005 0.000 0.894 24 D CB -0.079 40.733 40.800 0.019 0.000 0.909 24 D HN 0.438 nan 8.370 nan 0.000 0.520 25 G N -0.226 108.537 108.800 -0.063 0.000 3.141 25 G HA2 0.166 4.128 3.960 0.003 0.000 0.218 25 G HA3 0.166 4.128 3.960 0.003 0.000 0.218 25 G C 0.627 175.443 174.900 -0.139 0.000 1.170 25 G CA -0.280 44.776 45.100 -0.075 0.000 0.769 25 G HN 0.150 nan 8.290 nan 0.000 0.546 26 L N 0.388 121.476 121.223 -0.226 0.000 2.436 26 L HA 0.350 4.693 4.340 0.003 0.000 0.265 26 L C 1.682 178.331 176.870 -0.368 0.000 1.168 26 L CA -0.567 54.012 54.840 -0.435 0.000 0.815 26 L CB 1.459 43.061 42.059 -0.761 0.000 1.109 26 L HN 0.120 nan 8.230 nan 0.000 0.462 27 A N 2.617 125.206 122.820 -0.385 0.000 2.238 27 A HA 0.150 4.472 4.320 0.003 0.000 0.208 27 A C 0.156 177.735 177.584 -0.008 0.000 1.177 27 A CA 0.398 52.362 52.037 -0.123 0.000 0.804 27 A CB -0.426 18.583 19.000 0.015 0.000 0.823 27 A HN 0.576 nan 8.150 nan 0.000 0.482 28 F N -3.962 116.014 119.950 0.043 0.000 2.629 28 F HA 0.738 5.268 4.527 0.005 0.000 0.316 28 F C 0.338 176.206 175.800 0.114 0.000 1.081 28 F CA -1.633 56.420 58.000 0.088 0.000 0.954 28 F CB 0.393 39.517 39.000 0.206 0.000 1.337 28 F HN -0.016 nan 8.300 nan 0.000 0.474 29 G N 0.142 109.186 108.800 0.407 0.000 2.441 29 G HA2 0.515 4.477 3.960 0.003 0.000 0.243 29 G HA3 0.515 4.477 3.960 0.003 0.000 0.243 29 G C -1.179 173.996 174.900 0.458 0.000 1.281 29 G CA -0.023 45.249 45.100 0.287 0.000 0.854 29 G HN 1.246 nan 8.290 nan 0.000 0.560 30 A N 1.803 124.783 122.820 0.266 0.000 2.429 30 A HA 0.690 5.012 4.320 0.003 0.000 0.289 30 A C -0.663 177.012 177.584 0.152 0.000 1.043 30 A CA -0.533 51.733 52.037 0.382 0.000 0.722 30 A CB 1.063 20.320 19.000 0.428 0.000 1.243 30 A HN 0.664 nan 8.150 nan 0.000 0.415 31 I N 1.395 122.009 120.570 0.074 0.000 2.498 31 I HA 0.425 4.597 4.170 0.003 0.000 0.290 31 I C -0.171 175.903 176.117 -0.072 0.000 1.032 31 I CA -0.418 60.819 61.300 -0.105 0.000 1.073 31 I CB 2.292 40.046 38.000 -0.409 0.000 1.251 31 I HN 0.754 nan 8.210 nan 0.000 0.426 32 Q N 5.543 125.247 119.800 -0.159 0.000 2.322 32 Q HA 0.673 5.015 4.340 0.003 0.000 0.265 32 Q C -1.775 174.072 176.000 -0.256 0.000 0.985 32 Q CA -0.773 54.760 55.803 -0.450 0.000 0.849 32 Q CB 1.780 30.073 28.738 -0.740 0.000 1.274 32 Q HN 0.475 nan 8.270 nan 0.000 0.449 33 L N 2.446 123.561 121.223 -0.179 0.000 2.323 33 L HA 0.495 4.838 4.340 0.003 0.000 0.265 33 L C -0.188 176.763 176.870 0.134 0.000 1.012 33 L CA -0.800 54.033 54.840 -0.010 0.000 0.820 33 L CB 1.319 43.389 42.059 0.018 0.000 1.334 33 L HN 0.702 nan 8.230 nan 0.000 0.427 34 D N -0.056 120.445 120.400 0.167 0.000 2.506 34 D HA 0.287 4.929 4.640 0.003 0.000 0.272 34 D C 1.250 177.763 176.300 0.354 0.000 1.214 34 D CA -0.196 53.927 54.000 0.206 0.000 1.067 34 D CB 0.293 41.160 40.800 0.113 0.000 1.117 34 D HN 0.556 nan 8.370 nan 0.000 0.578 35 G N -1.053 107.922 108.800 0.291 0.000 2.462 35 G HA2 -0.234 3.728 3.960 0.003 0.000 0.220 35 G HA3 -0.234 3.728 3.960 0.003 0.000 0.220 35 G C 0.810 175.847 174.900 0.228 0.000 1.121 35 G CA 0.644 45.870 45.100 0.210 0.000 0.758 35 G HN 0.536 nan 8.290 nan 0.000 0.559 36 D N -0.053 120.490 120.400 0.238 0.000 2.339 36 D HA 0.196 4.838 4.640 0.003 0.000 0.217 36 D C 1.866 178.354 176.300 0.314 0.000 1.050 36 D CA 0.799 54.944 54.000 0.241 0.000 0.856 36 D CB 0.297 41.187 40.800 0.150 0.000 0.922 36 D HN 0.390 nan 8.370 nan 0.000 0.518 37 G N 1.301 110.325 108.800 0.373 0.000 2.141 37 G HA2 -0.230 3.732 3.960 0.003 0.000 0.231 37 G HA3 -0.230 3.732 3.960 0.003 0.000 0.231 37 G C 0.148 175.122 174.900 0.124 0.000 0.984 37 G CA -0.528 44.762 45.100 0.317 0.000 0.660 37 G HN 0.162 nan 8.290 nan 0.000 0.525 38 N N 0.336 119.103 118.700 0.112 0.000 2.530 38 N HA 0.385 5.127 4.740 0.003 0.000 0.273 38 N C 0.636 176.157 175.510 0.019 0.000 1.173 38 N CA -0.008 53.073 53.050 0.053 0.000 0.967 38 N CB 0.919 39.438 38.487 0.053 0.000 1.109 38 N HN 0.313 nan 8.380 nan 0.000 0.453 39 I N 2.953 123.526 120.570 0.005 0.000 2.337 39 I HA 0.037 4.209 4.170 0.003 0.000 0.291 39 I C 1.410 177.528 176.117 0.002 0.000 1.046 39 I CA -0.164 61.137 61.300 0.002 0.000 1.324 39 I CB 0.629 38.660 38.000 0.052 0.000 1.409 39 I HN 0.354 nan 8.210 nan 0.000 0.494 40 L N 5.180 126.390 121.223 -0.022 0.000 2.316 40 L HA 0.203 4.545 4.340 0.003 0.000 0.207 40 L C 0.637 177.507 176.870 0.001 0.000 1.070 40 L CA 0.519 55.343 54.840 -0.026 0.000 0.820 40 L CB -0.132 41.883 42.059 -0.073 0.000 0.992 40 L HN 0.621 nan 8.230 nan 0.000 0.466 41 Q N -1.096 118.714 119.800 0.015 0.000 2.389 41 Q HA 0.450 4.792 4.340 0.003 0.000 0.277 41 Q C -1.893 174.227 176.000 0.200 0.000 1.082 41 Q CA -0.600 55.261 55.803 0.097 0.000 0.810 41 Q CB 3.211 32.008 28.738 0.099 0.000 1.374 41 Q HN -0.041 nan 8.270 nan 0.000 0.422 42 Y N 2.356 122.688 120.300 0.053 0.000 2.287 42 Y HA 0.171 4.724 4.550 0.005 0.000 0.321 42 Y C -0.971 174.975 175.900 0.078 0.000 1.173 42 Y CA -0.862 57.273 58.100 0.060 0.000 1.124 42 Y CB 0.947 39.426 38.460 0.030 0.000 1.201 42 Y HN 0.789 nan 8.280 nan 0.000 0.421 43 N N 2.819 121.629 118.700 0.184 0.000 2.413 43 N HA 0.364 5.106 4.740 0.003 0.000 0.266 43 N C 0.905 176.508 175.510 0.155 0.000 1.238 43 N CA 0.249 53.388 53.050 0.148 0.000 0.972 43 N CB 1.156 39.691 38.487 0.080 0.000 1.210 43 N HN 0.624 nan 8.380 nan 0.000 0.547 44 A N 0.361 123.242 122.820 0.103 0.000 1.908 44 A HA -0.024 4.298 4.320 0.003 0.000 0.218 44 A C 2.188 179.823 177.584 0.085 0.000 1.181 44 A CA 2.379 54.472 52.037 0.093 0.000 0.627 44 A CB -1.443 17.589 19.000 0.053 0.000 0.818 44 A HN 0.905 nan 8.150 nan 0.000 0.445 45 A N -0.585 122.266 122.820 0.052 0.000 1.972 45 A HA -0.126 4.196 4.320 0.003 0.000 0.219 45 A C 1.964 179.598 177.584 0.083 0.000 1.169 45 A CA 2.098 54.166 52.037 0.051 0.000 0.635 45 A CB -0.398 18.613 19.000 0.019 0.000 0.810 45 A HN 0.498 nan 8.150 nan 0.000 0.446 46 E N 0.123 120.366 120.200 0.073 0.000 2.106 46 E HA -0.029 4.324 4.350 0.003 0.000 0.192 46 E C 1.966 178.666 176.600 0.167 0.000 0.984 46 E CA 1.361 57.782 56.400 0.035 0.000 0.806 46 E CB -0.741 28.790 29.700 -0.283 0.000 0.750 46 E HN 0.406 nan 8.360 nan 0.000 0.458 47 G N 0.113 109.063 108.800 0.249 0.000 2.421 47 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 47 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 47 G C 1.196 176.202 174.900 0.177 0.000 1.143 47 G CA 0.767 46.040 45.100 0.288 0.000 0.784 47 G HN 0.205 nan 8.290 nan 0.000 0.541 48 D N 0.379 120.856 120.400 0.129 0.000 2.224 48 D HA 0.000 4.643 4.640 0.003 0.000 0.205 48 D C 2.450 178.807 176.300 0.095 0.000 0.965 48 D CA 0.369 54.425 54.000 0.092 0.000 0.852 48 D CB 0.099 40.938 40.800 0.066 0.000 0.947 48 D HN 0.393 nan 8.370 nan 0.000 0.494 49 I N 0.354 120.994 120.570 0.117 0.000 2.429 49 I HA -0.138 4.034 4.170 0.003 0.000 0.247 49 I C 2.334 178.556 176.117 0.176 0.000 1.099 49 I CA 1.256 62.626 61.300 0.117 0.000 1.422 49 I CB -0.176 37.886 38.000 0.104 0.000 1.112 49 I HN 0.008 nan 8.210 nan 0.000 0.430 50 T N -2.271 112.425 114.554 0.237 0.000 3.067 50 T HA 0.225 4.577 4.350 0.003 0.000 0.257 50 T C 1.681 176.499 174.700 0.197 0.000 1.105 50 T CA 0.659 62.926 62.100 0.278 0.000 1.104 50 T CB 0.469 69.556 68.868 0.365 0.000 0.925 50 T HN 0.515 nan 8.240 nan 0.000 0.498 51 G N 1.657 110.553 108.800 0.160 0.000 2.234 51 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 51 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 51 G C 0.316 175.272 174.900 0.093 0.000 0.987 51 G CA -0.102 45.061 45.100 0.106 0.000 0.625 51 G HN 0.616 nan 8.290 nan 0.000 0.532 52 R N 1.139 121.717 120.500 0.129 0.000 2.594 52 R HA 0.290 4.632 4.340 0.003 0.000 0.272 52 R C -0.419 175.897 176.300 0.026 0.000 1.074 52 R CA -0.434 55.701 56.100 0.058 0.000 1.105 52 R CB 0.508 30.834 30.300 0.044 0.000 1.008 52 R HN 0.339 nan 8.270 nan 0.000 0.472 53 D N 3.259 123.632 120.400 -0.045 0.000 2.316 53 D HA 0.124 4.766 4.640 0.003 0.000 0.245 53 D C -1.663 174.558 176.300 -0.130 0.000 1.171 53 D CA -2.052 51.921 54.000 -0.044 0.000 0.856 53 D CB 1.430 42.207 40.800 -0.038 0.000 1.090 53 D HN 0.081 nan 8.370 nan 0.000 0.476 54 P HA -0.229 nan 4.420 nan 0.000 0.216 54 P C 1.167 178.378 177.300 -0.148 0.000 1.167 54 P CA 1.517 64.551 63.100 -0.110 0.000 0.914 54 P CB 0.287 32.043 31.700 0.093 0.000 0.793 55 K N -0.511 119.851 120.400 -0.064 0.000 2.281 55 K HA -0.142 4.180 4.320 0.003 0.000 0.203 55 K C 1.998 178.552 176.600 -0.077 0.000 1.046 55 K CA 1.329 57.585 56.287 -0.052 0.000 0.938 55 K CB -0.563 31.923 32.500 -0.023 0.000 0.737 55 K HN 0.444 nan 8.250 nan 0.000 0.458 56 Q N 0.167 119.904 119.800 -0.106 0.000 2.354 56 Q HA -0.015 4.327 4.340 0.003 0.000 0.203 56 Q C 1.791 177.712 176.000 -0.131 0.000 0.933 56 Q CA 0.793 56.537 55.803 -0.099 0.000 0.901 56 Q CB 0.349 29.039 28.738 -0.081 0.000 1.007 56 Q HN 0.233 nan 8.270 nan 0.000 0.495 57 V N -2.707 117.072 119.914 -0.224 0.000 3.650 57 V HA 0.216 4.338 4.120 0.003 0.000 0.271 57 V C 0.953 176.948 176.094 -0.165 0.000 1.281 57 V CA -0.069 62.089 62.300 -0.237 0.000 1.120 57 V CB -0.150 31.418 31.823 -0.425 0.000 0.856 57 V HN 0.065 nan 8.190 nan 0.000 0.443 58 I N 2.564 123.053 120.570 -0.134 0.000 2.618 58 I HA 0.490 4.662 4.170 0.003 0.000 0.284 58 I C 1.506 177.599 176.117 -0.039 0.000 1.146 58 I CA 1.412 62.679 61.300 -0.054 0.000 1.425 58 I CB 0.633 38.618 38.000 -0.025 0.000 1.383 58 I HN 0.469 nan 8.210 nan 0.000 0.562 59 G N 5.094 113.881 108.800 -0.020 0.000 2.284 59 G HA2 -0.187 3.775 3.960 0.003 0.000 0.216 59 G HA3 -0.187 3.775 3.960 0.003 0.000 0.216 59 G C 0.338 175.230 174.900 -0.015 0.000 1.009 59 G CA -0.603 44.488 45.100 -0.015 0.000 0.625 59 G HN 0.461 nan 8.290 nan 0.000 0.501 60 K N 1.224 121.608 120.400 -0.026 0.000 2.258 60 K HA 0.229 4.551 4.320 0.003 0.000 0.264 60 K C -0.125 176.465 176.600 -0.017 0.000 1.007 60 K CA -0.576 55.693 56.287 -0.030 0.000 0.941 60 K CB 0.584 33.055 32.500 -0.049 0.000 0.966 60 K HN 0.330 nan 8.250 nan 0.000 0.480 61 N N 2.311 120.994 118.700 -0.028 0.000 2.408 61 N HA -0.006 4.736 4.740 0.003 0.000 0.257 61 N C 0.704 176.158 175.510 -0.093 0.000 1.064 61 N CA -0.066 52.970 53.050 -0.023 0.000 0.952 61 N CB 0.308 38.788 38.487 -0.010 0.000 1.093 61 N HN 0.411 nan 8.380 nan 0.000 0.490 62 F N 4.664 124.408 119.950 -0.344 0.000 2.154 62 F HA -0.175 4.352 4.527 0.001 0.000 0.301 62 F C 0.897 176.209 175.800 -0.813 0.000 1.087 62 F CA 1.693 59.323 58.000 -0.617 0.000 1.274 62 F CB -0.082 38.380 39.000 -0.898 0.000 1.009 62 F HN 0.523 nan 8.300 nan 0.000 0.485 63 F N -0.201 119.454 119.950 -0.492 0.000 2.387 63 F HA 0.085 4.614 4.527 0.002 0.000 0.294 63 F C 2.377 177.851 175.800 -0.542 0.000 1.093 63 F CA 1.060 58.633 58.000 -0.712 0.000 1.420 63 F CB -0.707 37.691 39.000 -1.004 0.000 1.086 63 F HN -0.153 nan 8.300 nan 0.000 0.531 64 K N 0.222 120.486 120.400 -0.227 0.000 2.078 64 K HA -0.055 4.267 4.320 0.003 0.000 0.203 64 K C 1.334 177.810 176.600 -0.207 0.000 1.043 64 K CA 1.331 57.511 56.287 -0.178 0.000 0.960 64 K CB -0.018 32.426 32.500 -0.093 0.000 0.761 64 K HN 0.051 nan 8.250 nan 0.000 0.448 65 D N 0.411 120.697 120.400 -0.190 0.000 2.278 65 D HA -0.091 4.551 4.640 0.003 0.000 0.228 65 D C 2.132 178.306 176.300 -0.209 0.000 1.020 65 D CA 0.998 54.901 54.000 -0.161 0.000 0.922 65 D CB -0.478 40.263 40.800 -0.100 0.000 1.051 65 D HN 0.026 nan 8.370 nan 0.000 0.452 66 V N 1.289 121.070 119.914 -0.221 0.000 2.237 66 V HA -0.082 4.040 4.120 0.003 0.000 0.245 66 V C 1.396 177.264 176.094 -0.376 0.000 1.046 66 V CA 1.735 63.910 62.300 -0.208 0.000 1.007 66 V CB -0.572 31.197 31.823 -0.091 0.000 0.638 66 V HN 0.276 nan 8.190 nan 0.000 0.445 67 A N 0.287 122.659 122.820 -0.748 0.000 2.978 67 A HA 0.545 4.867 4.320 0.003 0.000 0.341 67 A C -1.379 175.655 177.584 -0.917 0.000 1.105 67 A CA -1.004 50.465 52.037 -0.947 0.000 0.819 67 A CB 0.469 18.593 19.000 -1.460 0.000 1.080 67 A HN 0.321 nan 8.150 nan 0.000 0.476 68 P HA -0.176 nan 4.420 nan 0.000 0.217 68 P C 1.883 178.961 177.300 -0.371 0.000 1.150 68 P CA 1.751 64.522 63.100 -0.549 0.000 0.832 68 P CB -0.323 31.012 31.700 -0.609 0.000 0.787 69 C N -0.094 119.010 119.300 -0.326 0.000 2.397 69 C HA -0.123 4.339 4.460 0.003 0.000 0.286 69 C C 2.693 177.696 174.990 0.020 0.000 1.308 69 C CA 1.757 60.729 59.018 -0.078 0.000 1.805 69 C CB -2.586 25.171 27.740 0.028 0.000 1.952 69 C HN 0.406 nan 8.230 nan 0.000 0.518 70 T N -3.137 111.244 114.554 -0.287 0.000 3.081 70 T HA 0.020 4.372 4.350 0.003 0.000 0.255 70 T C 0.472 175.167 174.700 -0.008 0.000 1.113 70 T CA 0.886 62.765 62.100 -0.370 0.000 1.082 70 T CB -0.567 67.635 68.868 -1.110 0.000 0.939 70 T HN 0.562 nan 8.240 nan 0.000 0.506 71 D N 2.799 123.190 120.400 -0.016 0.000 2.416 71 D HA 0.351 4.993 4.640 0.003 0.000 0.240 71 D C -0.234 176.168 176.300 0.170 0.000 1.250 71 D CA 0.134 54.198 54.000 0.107 0.000 0.967 71 D CB -0.074 40.715 40.800 -0.019 0.000 1.059 71 D HN 0.622 nan 8.370 nan 0.000 0.512 72 S N 2.062 117.909 115.700 0.245 0.000 2.643 72 S HA 0.392 4.864 4.470 0.003 0.000 0.266 72 S C -2.623 172.073 174.600 0.159 0.000 1.130 72 S CA -0.968 57.344 58.200 0.186 0.000 0.817 72 S CB 1.476 64.806 63.200 0.218 0.000 1.107 72 S HN -0.001 nan 8.310 nan 0.000 0.471 73 P HA 0.123 nan 4.420 nan 0.000 0.223 73 P C 0.824 178.147 177.300 0.037 0.000 1.151 73 P CA 0.790 63.912 63.100 0.037 0.000 0.787 73 P CB 0.083 31.791 31.700 0.014 0.000 0.788 74 E N -2.668 117.594 120.200 0.103 0.000 2.478 74 E HA 0.051 4.403 4.350 0.003 0.000 0.194 74 E C 0.887 177.443 176.600 -0.073 0.000 1.045 74 E CA 0.493 56.910 56.400 0.028 0.000 0.868 74 E CB -0.012 29.787 29.700 0.164 0.000 0.885 74 E HN 0.296 nan 8.360 nan 0.000 0.505 75 F N -1.169 118.764 119.950 -0.028 0.000 2.017 75 F HA 0.015 4.543 4.527 0.002 0.000 0.245 75 F C 1.815 177.742 175.800 0.212 0.000 1.060 75 F CA -0.240 57.786 58.000 0.043 0.000 1.231 75 F CB -0.456 38.508 39.000 -0.059 0.000 1.527 75 F HN -0.160 nan 8.300 nan 0.000 0.636 76 Y N 1.391 121.914 120.300 0.371 0.000 2.181 76 Y HA 0.026 4.577 4.550 0.002 0.000 0.288 76 Y C 2.231 178.108 175.900 -0.039 0.000 1.146 76 Y CA 1.749 59.828 58.100 -0.035 0.000 1.164 76 Y CB -1.067 37.240 38.460 -0.255 0.000 0.982 76 Y HN 0.159 nan 8.280 nan 0.000 0.515 77 G N -0.020 108.768 108.800 -0.020 0.000 2.422 77 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 77 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 77 G C 1.784 176.623 174.900 -0.101 0.000 1.146 77 G CA 0.888 45.891 45.100 -0.161 0.000 0.769 77 G HN 0.400 nan 8.290 nan 0.000 0.547 78 K N -0.717 119.668 120.400 -0.025 0.000 2.148 78 K HA 0.043 4.365 4.320 0.003 0.000 0.204 78 K C 2.093 178.709 176.600 0.027 0.000 1.050 78 K CA 0.801 57.066 56.287 -0.038 0.000 0.942 78 K CB -0.225 32.208 32.500 -0.112 0.000 0.724 78 K HN 0.354 nan 8.250 nan 0.000 0.446 79 F N 2.898 122.834 119.950 -0.022 0.000 2.163 79 F HA -0.190 4.339 4.527 0.002 0.000 0.297 79 F C 2.111 177.815 175.800 -0.160 0.000 1.094 79 F CA 1.605 59.595 58.000 -0.017 0.000 1.290 79 F CB -0.029 39.069 39.000 0.163 0.000 1.017 79 F HN -0.130 nan 8.300 nan 0.000 0.483 80 K N 0.211 120.533 120.400 -0.130 0.000 2.097 80 K HA -0.162 4.160 4.320 0.003 0.000 0.206 80 K C 1.742 178.164 176.600 -0.296 0.000 1.049 80 K CA 2.002 58.111 56.287 -0.297 0.000 0.933 80 K CB -0.734 31.522 32.500 -0.407 0.000 0.717 80 K HN 0.376 nan 8.250 nan 0.000 0.442 81 E N 0.455 120.519 120.200 -0.226 0.000 2.047 81 E HA -0.094 4.258 4.350 0.003 0.000 0.191 81 E C 2.251 178.740 176.600 -0.185 0.000 0.987 81 E CA 1.103 57.398 56.400 -0.173 0.000 0.799 81 E CB -0.317 29.309 29.700 -0.123 0.000 0.752 81 E HN 0.615 nan 8.360 nan 0.000 0.449 82 G N 0.836 109.503 108.800 -0.221 0.000 2.418 82 G HA2 -0.239 3.723 3.960 0.003 0.000 0.217 82 G HA3 -0.239 3.723 3.960 0.003 0.000 0.217 82 G C 1.719 176.454 174.900 -0.276 0.000 1.158 82 G CA 0.802 45.780 45.100 -0.205 0.000 0.771 82 G HN 0.114 nan 8.290 nan 0.000 0.545 83 V N 1.561 121.143 119.914 -0.554 0.000 2.261 83 V HA -0.130 3.992 4.120 0.003 0.000 0.246 83 V C 3.339 179.305 176.094 -0.213 0.000 1.047 83 V CA 2.063 64.029 62.300 -0.557 0.000 1.015 83 V CB -0.959 30.398 31.823 -0.776 0.000 0.642 83 V HN 0.465 nan 8.190 nan 0.000 0.446 84 A N -0.437 122.264 122.820 -0.198 0.000 1.978 84 A HA -0.194 4.128 4.320 0.003 0.000 0.220 84 A C 2.390 179.931 177.584 -0.072 0.000 1.170 84 A CA 2.251 54.221 52.037 -0.113 0.000 0.636 84 A CB -0.546 18.385 19.000 -0.115 0.000 0.810 84 A HN 0.529 nan 8.150 nan 0.000 0.448 85 S N -1.922 113.734 115.700 -0.074 0.000 2.496 85 S HA 0.315 4.787 4.470 0.003 0.000 0.224 85 S C 1.552 176.146 174.600 -0.011 0.000 0.996 85 S CA 0.898 59.074 58.200 -0.040 0.000 0.927 85 S CB 0.003 63.178 63.200 -0.041 0.000 0.774 85 S HN 1.638 nan 8.310 nan 0.000 0.524 86 G N 2.375 111.182 108.800 0.011 0.000 2.162 86 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 86 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 86 G C -0.272 174.662 174.900 0.057 0.000 0.976 86 G CA 0.286 45.415 45.100 0.049 0.000 0.655 86 G HN 0.751 nan 8.290 nan 0.000 0.533 87 N N -1.332 117.400 118.700 0.053 0.000 2.336 87 N HA 0.727 5.469 4.740 0.003 0.000 0.290 87 N C -1.204 174.343 175.510 0.061 0.000 1.058 87 N CA -1.054 52.029 53.050 0.054 0.000 0.865 87 N CB 2.353 40.858 38.487 0.030 0.000 1.581 87 N HN 0.681 nan 8.380 nan 0.000 0.480 88 L N 1.599 122.877 121.223 0.092 0.000 2.588 88 L HA 0.632 4.974 4.340 0.003 0.000 0.263 88 L C -1.960 174.978 176.870 0.113 0.000 0.935 88 L CA -0.260 54.637 54.840 0.095 0.000 0.891 88 L CB 1.812 43.941 42.059 0.116 0.000 1.318 88 L HN 0.905 nan 8.230 nan 0.000 0.409 89 N N 2.632 121.404 118.700 0.120 0.000 2.932 89 N HA 0.275 5.017 4.740 0.003 0.000 0.242 89 N C -1.381 174.248 175.510 0.198 0.000 1.351 89 N CA -0.476 52.674 53.050 0.166 0.000 0.785 89 N CB 1.627 40.204 38.487 0.150 0.000 1.501 89 N HN 0.498 nan 8.380 nan 0.000 0.584 90 T N 1.008 115.723 114.554 0.268 0.000 2.916 90 T HA 0.663 5.015 4.350 0.003 0.000 0.305 90 T C -1.493 173.444 174.700 0.395 0.000 1.119 90 T CA -0.526 61.751 62.100 0.296 0.000 1.008 90 T CB 1.795 70.819 68.868 0.260 0.000 1.129 90 T HN 0.474 nan 8.240 nan 0.000 0.480 91 M N 5.000 124.798 119.600 0.329 0.000 2.267 91 M HA 0.677 5.159 4.480 0.003 0.000 0.289 91 M C -1.954 174.527 176.300 0.302 0.000 1.043 91 M CA -0.732 54.681 55.300 0.189 0.000 0.928 91 M CB 1.108 33.712 32.600 0.007 0.000 1.613 91 M HN 0.717 nan 8.290 nan 0.000 0.450 92 F N 0.595 120.603 119.950 0.097 0.000 2.713 92 F HA 0.640 5.166 4.527 -0.001 0.000 0.311 92 F C -1.200 174.693 175.800 0.154 0.000 1.141 92 F CA -1.110 56.954 58.000 0.106 0.000 0.939 92 F CB 0.874 39.931 39.000 0.096 0.000 1.325 92 F HN 0.458 nan 8.300 nan 0.000 0.453 93 E N 0.537 120.911 120.200 0.290 0.000 2.283 93 E HA 0.498 4.850 4.350 0.003 0.000 0.267 93 E C -1.804 175.074 176.600 0.464 0.000 1.045 93 E CA -0.667 55.868 56.400 0.225 0.000 0.884 93 E CB 2.050 31.839 29.700 0.148 0.000 1.106 93 E HN 0.652 nan 8.360 nan 0.000 0.408 94 Y N -0.676 119.765 120.300 0.235 0.000 2.725 94 Y HA 0.249 4.801 4.550 0.003 0.000 0.333 94 Y C -1.260 174.813 175.900 0.289 0.000 1.242 94 Y CA -0.515 57.811 58.100 0.377 0.000 1.059 94 Y CB 2.321 41.178 38.460 0.660 0.000 1.306 94 Y HN 0.374 nan 8.280 nan 0.000 0.454 95 T N 3.617 118.198 114.554 0.045 0.000 2.847 95 T HA 0.439 4.791 4.350 0.003 0.000 0.291 95 T C -1.617 173.348 174.700 0.442 0.000 0.998 95 T CA -0.373 61.831 62.100 0.173 0.000 0.967 95 T CB 0.038 68.912 68.868 0.010 0.000 0.954 95 T HN 0.249 nan 8.240 nan 0.000 0.441 96 F N 4.379 124.436 119.950 0.179 0.000 2.424 96 F HA 0.351 4.884 4.527 0.009 0.000 0.356 96 F C 1.032 176.899 175.800 0.113 0.000 1.110 96 F CA -1.712 56.395 58.000 0.179 0.000 1.161 96 F CB 0.789 39.896 39.000 0.179 0.000 1.115 96 F HN 0.561 nan 8.300 nan 0.000 0.507 97 D N 1.256 121.811 120.400 0.259 0.000 2.712 97 D HA 0.012 4.654 4.640 0.003 0.000 0.300 97 D C -0.886 175.514 176.300 0.166 0.000 1.521 97 D CA -0.203 53.900 54.000 0.172 0.000 0.790 97 D CB -1.072 39.798 40.800 0.118 0.000 1.155 97 D HN 0.276 nan 8.370 nan 0.000 0.456 98 Y N 2.312 122.627 120.300 0.025 0.000 2.404 98 Y HA 0.319 4.871 4.550 0.002 0.000 0.344 98 Y C 0.886 176.784 175.900 -0.003 0.000 0.970 98 Y CA 0.000 58.092 58.100 -0.014 0.000 1.180 98 Y CB 0.513 38.931 38.460 -0.071 0.000 1.138 98 Y HN 0.063 nan 8.280 nan 0.000 0.510 99 Q N 3.460 123.001 119.800 -0.432 0.000 2.406 99 Q HA -0.263 4.079 4.340 0.003 0.000 0.236 99 Q C -0.682 175.234 176.000 -0.140 0.000 0.799 99 Q CA 1.451 57.028 55.803 -0.378 0.000 1.286 99 Q CB -1.456 26.948 28.738 -0.557 0.000 1.615 99 Q HN 0.826 nan 8.270 nan 0.000 0.621 100 M N -3.630 115.942 119.600 -0.046 0.000 2.664 100 M HA 0.559 5.041 4.480 0.003 0.000 0.279 100 M C -0.497 175.826 176.300 0.038 0.000 1.275 100 M CA -1.030 54.281 55.300 0.018 0.000 0.829 100 M CB 1.670 34.316 32.600 0.077 0.000 1.727 100 M HN -0.182 nan 8.290 nan 0.000 0.459 101 T N 2.436 117.015 114.554 0.042 0.000 2.853 101 T HA 0.254 4.607 4.350 0.003 0.000 0.298 101 T C -2.457 172.281 174.700 0.064 0.000 0.978 101 T CA -0.275 61.850 62.100 0.041 0.000 1.152 101 T CB -0.282 68.605 68.868 0.032 0.000 0.914 101 T HN 0.414 nan 8.240 nan 0.000 0.539 102 P HA 0.055 nan 4.420 nan 0.000 0.256 102 P C -0.615 176.723 177.300 0.064 0.000 1.173 102 P CA 0.364 63.508 63.100 0.074 0.000 0.768 102 P CB 0.112 31.841 31.700 0.049 0.000 0.758 103 T N 4.202 118.807 114.554 0.085 0.000 2.841 103 T HA 0.281 4.633 4.350 0.003 0.000 0.285 103 T C -0.196 174.495 174.700 -0.015 0.000 0.991 103 T CA -0.830 61.288 62.100 0.030 0.000 0.966 103 T CB 1.276 70.156 68.868 0.020 0.000 0.962 103 T HN 0.144 nan 8.240 nan 0.000 0.438 104 K N 2.958 123.339 120.400 -0.033 0.000 2.312 104 K HA 0.559 4.881 4.320 0.003 0.000 0.287 104 K C -0.085 176.446 176.600 -0.115 0.000 1.062 104 K CA -0.458 55.804 56.287 -0.042 0.000 0.934 104 K CB 0.515 33.005 32.500 -0.017 0.000 1.027 104 K HN 0.525 nan 8.250 nan 0.000 0.478 105 V N 0.133 119.953 119.914 -0.156 0.000 3.141 105 V HA 0.581 4.703 4.120 0.003 0.000 0.312 105 V C -1.093 174.933 176.094 -0.113 0.000 1.157 105 V CA -1.144 61.019 62.300 -0.228 0.000 1.041 105 V CB 1.844 33.357 31.823 -0.518 0.000 1.071 105 V HN 0.688 nan 8.190 nan 0.000 0.441 106 K N 1.244 121.555 120.400 -0.147 0.000 2.358 106 K HA 0.770 5.092 4.320 0.003 0.000 0.260 106 K C -1.728 174.882 176.600 0.017 0.000 0.956 106 K CA -0.549 55.681 56.287 -0.095 0.000 0.834 106 K CB 1.987 34.366 32.500 -0.202 0.000 1.102 106 K HN 0.709 nan 8.250 nan 0.000 0.431 107 V N 4.224 124.093 119.914 -0.075 0.000 2.581 107 V HA 0.307 4.429 4.120 0.003 0.000 0.303 107 V C -0.796 175.220 176.094 -0.130 0.000 1.041 107 V CA -0.685 61.554 62.300 -0.102 0.000 0.907 107 V CB 1.569 33.136 31.823 -0.427 0.000 0.994 107 V HN 0.833 nan 8.190 nan 0.000 0.442 108 H N 5.426 124.450 119.070 -0.076 0.000 2.727 108 H HA 0.547 5.106 4.556 0.006 0.000 0.330 108 H C -1.108 174.191 175.328 -0.048 0.000 0.986 108 H CA -0.872 55.113 56.048 -0.105 0.000 1.251 108 H CB 1.267 30.859 29.762 -0.282 0.000 1.493 108 H HN 0.540 nan 8.280 nan 0.000 0.515 109 M N 4.844 124.433 119.600 -0.018 0.000 2.336 109 M HA 0.320 4.802 4.480 0.003 0.000 0.342 109 M C -0.816 175.432 176.300 -0.088 0.000 1.128 109 M CA -0.380 54.896 55.300 -0.040 0.000 1.016 109 M CB 2.085 34.784 32.600 0.166 0.000 1.665 109 M HN 0.484 nan 8.290 nan 0.000 0.445 110 K N 2.087 122.440 120.400 -0.079 0.000 2.542 110 K HA 0.301 4.623 4.320 0.003 0.000 0.259 110 K C -1.313 175.377 176.600 0.150 0.000 0.932 110 K CA -0.806 55.489 56.287 0.014 0.000 0.820 110 K CB 2.519 34.956 32.500 -0.105 0.000 1.345 110 K HN 0.610 nan 8.250 nan 0.000 0.432 111 K N 2.427 122.911 120.400 0.140 0.000 2.412 111 K HA 0.219 4.541 4.320 0.003 0.000 0.281 111 K C -0.415 176.173 176.600 -0.019 0.000 1.027 111 K CA -0.025 56.246 56.287 -0.026 0.000 0.989 111 K CB 0.776 33.249 32.500 -0.045 0.000 0.935 111 K HN 0.656 nan 8.250 nan 0.000 0.475 112 A N 4.318 127.029 122.820 -0.181 0.000 2.366 112 A HA 0.088 4.410 4.320 0.003 0.000 0.249 112 A C 1.151 178.731 177.584 -0.007 0.000 1.084 112 A CA -0.359 51.691 52.037 0.020 0.000 0.794 112 A CB 0.389 19.237 19.000 -0.253 0.000 1.034 112 A HN 1.020 nan 8.150 nan 0.000 0.491 113 L N 1.060 122.341 121.223 0.098 0.000 2.191 113 L HA -0.060 4.282 4.340 0.003 0.000 0.212 113 L C 1.782 178.645 176.870 -0.011 0.000 1.103 113 L CA 1.193 56.059 54.840 0.043 0.000 0.769 113 L CB -0.110 41.993 42.059 0.073 0.000 0.908 113 L HN 0.809 nan 8.230 nan 0.000 0.438 114 S N -1.033 114.650 115.700 -0.028 0.000 2.596 114 S HA 0.164 4.636 4.470 0.003 0.000 0.260 114 S C 1.362 175.890 174.600 -0.120 0.000 1.336 114 S CA -0.003 58.157 58.200 -0.066 0.000 0.993 114 S CB 1.211 64.363 63.200 -0.080 0.000 0.923 114 S HN 0.401 nan 8.310 nan 0.000 0.567 115 G N 0.884 109.627 108.800 -0.096 0.000 2.736 115 G HA2 -0.156 3.806 3.960 0.003 0.000 0.214 115 G HA3 -0.156 3.806 3.960 0.003 0.000 0.214 115 G C 0.228 175.041 174.900 -0.145 0.000 1.327 115 G CA 1.085 46.128 45.100 -0.095 0.000 0.818 115 G HN 0.767 nan 8.290 nan 0.000 0.611 116 D N 0.022 120.358 120.400 -0.106 0.000 3.133 116 D HA 0.417 5.059 4.640 0.003 0.000 0.288 116 D C -0.054 176.197 176.300 -0.082 0.000 1.346 116 D CA -0.252 53.715 54.000 -0.056 0.000 0.934 116 D CB -0.101 40.727 40.800 0.046 0.000 1.042 116 D HN 0.280 nan 8.370 nan 0.000 0.506 117 S N -0.253 115.223 115.700 -0.372 0.000 2.570 117 S HA 0.708 5.180 4.470 0.003 0.000 0.286 117 S C -1.010 173.151 174.600 -0.732 0.000 1.099 117 S CA -0.864 57.133 58.200 -0.339 0.000 0.913 117 S CB 1.225 64.218 63.200 -0.344 0.000 1.085 117 S HN 0.092 nan 8.310 nan 0.000 0.480 118 Y N -0.903 119.269 120.300 -0.212 0.000 2.504 118 Y HA 0.580 5.131 4.550 0.003 0.000 0.344 118 Y C -1.092 174.632 175.900 -0.294 0.000 1.023 118 Y CA -1.091 56.923 58.100 -0.144 0.000 1.020 118 Y CB 1.204 39.736 38.460 0.120 0.000 1.282 118 Y HN 0.812 nan 8.280 nan 0.000 0.454 119 W N 1.612 122.858 121.300 -0.090 0.000 2.449 119 W HA 0.730 5.392 4.660 0.003 0.000 0.331 119 W C -0.999 175.155 176.519 -0.610 0.000 1.119 119 W CA -0.830 56.230 57.345 -0.474 0.000 1.240 119 W CB 1.511 30.456 29.460 -0.858 0.000 1.251 119 W HN 0.129 nan 8.180 nan 0.000 0.576 120 V N 4.273 123.949 119.914 -0.397 0.000 2.447 120 V HA 0.356 4.478 4.120 0.003 0.000 0.292 120 V C -1.049 174.874 176.094 -0.286 0.000 1.021 120 V CA -0.934 61.186 62.300 -0.299 0.000 0.850 120 V CB 0.420 32.119 31.823 -0.206 0.000 1.005 120 V HN 0.225 nan 8.190 nan 0.000 0.426 121 F N 4.230 124.234 119.950 0.090 0.000 2.426 121 F HA 0.706 5.234 4.527 0.001 0.000 0.348 121 F C 0.097 176.095 175.800 0.331 0.000 1.124 121 F CA -0.979 57.106 58.000 0.141 0.000 1.008 121 F CB 1.812 40.676 39.000 -0.226 0.000 1.139 121 F HN 0.149 nan 8.300 nan 0.000 0.452 122 V N 3.671 123.919 119.914 0.556 0.000 2.628 122 V HA 0.691 4.813 4.120 0.003 0.000 0.306 122 V C -0.523 175.707 176.094 0.227 0.000 1.045 122 V CA -1.011 61.505 62.300 0.360 0.000 0.905 122 V CB 2.212 34.178 31.823 0.237 0.000 0.997 122 V HN 0.795 nan 8.190 nan 0.000 0.436 123 K N 3.274 123.623 120.400 -0.085 0.000 2.551 123 K HA 0.640 4.962 4.320 0.003 0.000 0.269 123 K C -1.150 175.301 176.600 -0.248 0.000 0.949 123 K CA -1.066 55.080 56.287 -0.236 0.000 0.849 123 K CB 2.142 34.255 32.500 -0.645 0.000 1.411 123 K HN 0.480 nan 8.250 nan 0.000 0.432 124 R N 1.246 121.638 120.500 -0.179 0.000 2.490 124 R HA 0.356 4.698 4.340 0.003 0.000 0.280 124 R C 0.250 176.457 176.300 -0.155 0.000 1.077 124 R CA -0.628 55.383 56.100 -0.148 0.000 1.065 124 R CB 1.110 31.355 30.300 -0.092 0.000 1.003 124 R HN 0.567 nan 8.270 nan 0.000 0.470 125 V N 0.000 119.840 119.914 -0.124 0.000 2.409 125 V HA 0.000 4.122 4.120 0.003 0.000 0.244 125 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 125 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556