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 1ir1_1_T DATA FIRST_RESID 2 DATA SEQUENCE KVWPTQNMKR YETLSYLPPL TTDQLARQVD YLLNNKWVPC LEFETDHGFV DATA SEQUENCE YREHHNSPGY YDGRYWTMWK LPMFGCTDPA QVLNELEECK KEYPNAFIRI DATA SEQUENCE IGFDSNRQVQ CVSFIAYKPA GY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.665 176.600 0.109 0.000 0.988 2 K CA 0.000 56.336 56.287 0.082 0.000 0.838 2 K CB 0.000 32.564 32.500 0.107 0.000 1.064 3 V N 2.566 122.540 119.914 0.100 0.000 2.407 3 V HA 0.266 4.387 4.120 0.002 0.000 0.278 3 V C -0.008 176.190 176.094 0.173 0.000 1.037 3 V CA -0.724 61.648 62.300 0.120 0.000 0.900 3 V CB 1.063 32.927 31.823 0.068 0.000 0.983 3 V HN 0.693 nan 8.190 nan 0.000 0.459 4 W N 6.943 128.250 121.300 0.012 0.000 2.381 4 W HA 0.233 4.894 4.660 0.002 0.000 0.321 4 W C -2.150 174.373 176.519 0.007 0.000 1.407 4 W CA -1.468 55.887 57.345 0.016 0.000 1.274 4 W CB 0.975 30.451 29.460 0.027 0.000 1.310 4 W HN 0.464 nan 8.180 nan 0.000 0.551 5 P HA -0.034 nan 4.420 nan 0.000 0.267 5 P C 0.691 177.808 177.300 -0.305 0.000 1.201 5 P CA 0.765 63.633 63.100 -0.388 0.000 0.775 5 P CB 0.768 32.172 31.700 -0.493 0.000 0.854 6 T N -2.646 111.814 114.554 -0.156 0.000 2.955 6 T HA 0.120 4.471 4.350 0.002 0.000 0.251 6 T C 0.458 175.102 174.700 -0.094 0.000 1.002 6 T CA -0.061 61.988 62.100 -0.085 0.000 0.970 6 T CB -0.030 68.819 68.868 -0.032 0.000 1.091 6 T HN 0.332 nan 8.240 nan 0.000 0.495 7 Q N 2.013 121.746 119.800 -0.112 0.000 2.256 7 Q HA 0.412 4.753 4.340 0.002 0.000 0.254 7 Q C -0.532 175.404 176.000 -0.108 0.000 0.916 7 Q CA -0.780 54.966 55.803 -0.095 0.000 0.932 7 Q CB 0.790 29.480 28.738 -0.080 0.000 1.207 7 Q HN 0.195 nan 8.270 nan 0.000 0.426 8 N N 2.556 121.205 118.700 -0.086 0.000 2.688 8 N HA -0.177 4.564 4.740 0.002 0.000 0.258 8 N C -0.659 174.804 175.510 -0.078 0.000 1.016 8 N CA 0.875 53.885 53.050 -0.067 0.000 0.747 8 N CB -0.222 38.226 38.487 -0.064 0.000 0.895 8 N HN 0.663 nan 8.380 nan 0.000 0.543 9 M N -1.079 118.456 119.600 -0.109 0.000 2.692 9 M HA 0.123 4.604 4.480 0.002 0.000 0.372 9 M C 0.325 176.551 176.300 -0.125 0.000 1.192 9 M CA -0.284 54.937 55.300 -0.131 0.000 0.928 9 M CB 0.338 32.827 32.600 -0.185 0.000 1.366 9 M HN -0.098 nan 8.290 nan 0.000 0.517 10 K N 1.687 121.995 120.400 -0.152 0.000 2.469 10 K HA 0.141 4.462 4.320 0.002 0.000 0.274 10 K C 0.510 176.905 176.600 -0.340 0.000 0.983 10 K CA 0.267 56.356 56.287 -0.329 0.000 0.974 10 K CB 0.972 33.160 32.500 -0.519 0.000 0.913 10 K HN 0.152 nan 8.250 nan 0.000 0.493 11 R N 1.280 121.533 120.500 -0.411 0.000 2.902 11 R HA 0.338 4.679 4.340 0.002 0.000 0.258 11 R C -0.101 175.853 176.300 -0.577 0.000 1.071 11 R CA -0.637 55.243 56.100 -0.366 0.000 1.024 11 R CB 0.601 30.859 30.300 -0.071 0.000 1.184 11 R HN 0.569 nan 8.270 nan 0.000 0.492 12 Y N 0.384 120.782 120.300 0.165 0.000 2.666 12 Y HA 0.215 4.766 4.550 0.002 0.000 0.264 12 Y C 0.215 176.170 175.900 0.092 0.000 1.054 12 Y CA -0.449 57.728 58.100 0.127 0.000 1.121 12 Y CB 0.420 38.957 38.460 0.129 0.000 1.190 12 Y HN 0.468 nan 8.280 nan 0.000 0.587 13 E N -1.001 119.304 120.200 0.175 0.000 3.559 13 E HA -0.199 4.152 4.350 0.002 0.000 0.224 13 E C -0.187 176.515 176.600 0.171 0.000 1.431 13 E CA 1.090 57.568 56.400 0.130 0.000 2.164 13 E CB -0.949 28.776 29.700 0.042 0.000 2.098 13 E HN 0.316 nan 8.360 nan 0.000 0.506 14 T N 1.986 116.608 114.554 0.114 0.000 2.718 14 T HA 0.143 4.494 4.350 0.002 0.000 0.265 14 T C 1.517 176.303 174.700 0.144 0.000 1.014 14 T CA 1.426 63.593 62.100 0.112 0.000 1.172 14 T CB -0.374 68.546 68.868 0.086 0.000 1.007 14 T HN 0.440 nan 8.240 nan 0.000 0.500 15 L N 1.347 122.642 121.223 0.120 0.000 4.383 15 L HA -0.266 4.075 4.340 0.002 0.000 0.402 15 L C 2.031 179.000 176.870 0.165 0.000 0.803 15 L CA 1.028 55.926 54.840 0.097 0.000 2.175 15 L CB -2.194 39.869 42.059 0.007 0.000 1.434 15 L HN 0.784 nan 8.230 nan 0.000 0.591 16 S N -1.371 114.478 115.700 0.249 0.000 2.555 16 S HA -0.014 4.457 4.470 0.002 0.000 0.230 16 S C 1.141 175.849 174.600 0.181 0.000 0.978 16 S CA 0.892 59.246 58.200 0.256 0.000 0.934 16 S CB -0.265 63.137 63.200 0.337 0.000 0.766 16 S HN 0.574 nan 8.310 nan 0.000 0.533 17 Y N 1.171 121.544 120.300 0.121 0.000 2.458 17 Y HA 0.508 5.059 4.550 0.002 0.000 0.256 17 Y C 0.777 176.737 175.900 0.100 0.000 1.159 17 Y CA -0.633 57.541 58.100 0.124 0.000 1.261 17 Y CB 0.100 38.609 38.460 0.081 0.000 1.119 17 Y HN 0.222 nan 8.280 nan 0.000 0.524 18 L N 0.213 121.550 121.223 0.190 0.000 2.400 18 L HA 0.419 4.760 4.340 0.002 0.000 0.264 18 L C -1.983 174.940 176.870 0.089 0.000 1.061 18 L CA -2.213 52.697 54.840 0.117 0.000 0.799 18 L CB 0.375 42.476 42.059 0.070 0.000 1.240 18 L HN -0.146 nan 8.230 nan 0.000 0.461 19 P HA 0.159 nan 4.420 nan 0.000 0.269 19 P C -2.465 174.860 177.300 0.041 0.000 1.215 19 P CA -0.800 62.330 63.100 0.050 0.000 0.780 19 P CB -0.254 31.469 31.700 0.038 0.000 0.898 20 P HA -0.010 nan 4.420 nan 0.000 0.263 20 P C -0.428 176.886 177.300 0.024 0.000 1.175 20 P CA 0.468 63.588 63.100 0.034 0.000 0.761 20 P CB 0.197 31.915 31.700 0.029 0.000 0.794 21 L N 2.554 123.789 121.223 0.021 0.000 2.455 21 L HA 0.131 4.472 4.340 0.002 0.000 0.272 21 L C 1.476 178.357 176.870 0.018 0.000 1.174 21 L CA -0.159 54.685 54.840 0.006 0.000 0.869 21 L CB 0.036 42.089 42.059 -0.010 0.000 1.130 21 L HN 0.486 nan 8.230 nan 0.000 0.474 22 T N -1.421 113.139 114.554 0.010 0.000 2.788 22 T HA 0.072 4.423 4.350 0.002 0.000 0.280 22 T C 1.186 175.899 174.700 0.021 0.000 0.984 22 T CA -0.514 61.596 62.100 0.016 0.000 0.972 22 T CB 1.083 69.958 68.868 0.010 0.000 1.039 22 T HN 0.580 nan 8.240 nan 0.000 0.530 23 T N 0.561 115.130 114.554 0.024 0.000 2.788 23 T HA -0.099 4.252 4.350 0.002 0.000 0.268 23 T C 1.452 176.167 174.700 0.026 0.000 1.044 23 T CA 1.534 63.651 62.100 0.029 0.000 1.139 23 T CB -0.548 68.335 68.868 0.025 0.000 0.867 23 T HN 0.629 nan 8.240 nan 0.000 0.454 24 D N 0.894 121.304 120.400 0.018 0.000 2.194 24 D HA -0.018 4.623 4.640 0.002 0.000 0.204 24 D C 2.337 178.642 176.300 0.009 0.000 0.964 24 D CA 0.787 54.796 54.000 0.015 0.000 0.846 24 D CB -0.175 40.631 40.800 0.010 0.000 0.962 24 D HN 0.492 nan 8.370 nan 0.000 0.490 25 Q N 0.088 119.887 119.800 -0.002 0.000 2.119 25 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 25 Q C 2.215 178.195 176.000 -0.034 0.000 0.972 25 Q CA 0.497 56.285 55.803 -0.025 0.000 0.847 25 Q CB -0.032 28.685 28.738 -0.035 0.000 0.903 25 Q HN 0.164 nan 8.270 nan 0.000 0.433 26 L N 0.818 122.040 121.223 -0.003 0.000 2.017 26 L HA -0.121 4.220 4.340 0.002 0.000 0.208 26 L C 2.196 179.108 176.870 0.070 0.000 1.073 26 L CA 2.060 56.920 54.840 0.033 0.000 0.745 26 L CB -0.719 41.395 42.059 0.091 0.000 0.894 26 L HN 0.116 nan 8.230 nan 0.000 0.432 27 A N -0.582 122.274 122.820 0.060 0.000 1.933 27 A HA -0.232 4.090 4.320 0.002 0.000 0.218 27 A C 2.422 180.047 177.584 0.068 0.000 1.175 27 A CA 1.835 53.913 52.037 0.068 0.000 0.628 27 A CB -0.554 18.475 19.000 0.048 0.000 0.814 27 A HN 0.487 nan 8.150 nan 0.000 0.444 28 R N -0.897 119.628 120.500 0.041 0.000 2.115 28 R HA -0.064 4.277 4.340 0.002 0.000 0.230 28 R C 2.347 178.690 176.300 0.071 0.000 1.111 28 R CA 1.269 57.394 56.100 0.042 0.000 0.976 28 R CB -0.124 30.180 30.300 0.006 0.000 0.870 28 R HN 0.496 nan 8.270 nan 0.000 0.445 29 Q N -0.210 119.613 119.800 0.038 0.000 2.123 29 Q HA -0.066 4.276 4.340 0.002 0.000 0.199 29 Q C 2.162 178.320 176.000 0.264 0.000 0.966 29 Q CA 1.177 57.019 55.803 0.065 0.000 0.845 29 Q CB -0.085 28.513 28.738 -0.233 0.000 0.907 29 Q HN 0.222 nan 8.270 nan 0.000 0.439 30 V N 1.758 121.815 119.914 0.239 0.000 2.427 30 V HA -0.205 3.916 4.120 0.002 0.000 0.248 30 V C 1.723 177.920 176.094 0.173 0.000 1.051 30 V CA 1.778 64.220 62.300 0.237 0.000 1.048 30 V CB -0.458 31.474 31.823 0.182 0.000 0.666 30 V HN 0.228 nan 8.190 nan 0.000 0.456 31 D N -0.874 119.610 120.400 0.140 0.000 2.144 31 D HA -0.194 4.448 4.640 0.002 0.000 0.199 31 D C 1.925 178.285 176.300 0.101 0.000 0.984 31 D CA 1.433 55.490 54.000 0.096 0.000 0.834 31 D CB -0.210 40.637 40.800 0.079 0.000 0.955 31 D HN 0.590 nan 8.370 nan 0.000 0.465 32 Y N 1.988 122.309 120.300 0.035 0.000 2.145 32 Y HA -0.210 4.341 4.550 0.002 0.000 0.286 32 Y C 2.101 178.007 175.900 0.011 0.000 1.145 32 Y CA 1.268 59.379 58.100 0.019 0.000 1.148 32 Y CB -0.470 38.025 38.460 0.059 0.000 0.981 32 Y HN -0.009 nan 8.280 nan 0.000 0.507 33 L N -0.149 121.098 121.223 0.040 0.000 2.141 33 L HA -0.084 4.258 4.340 0.002 0.000 0.209 33 L C 1.775 178.599 176.870 -0.076 0.000 1.094 33 L CA 1.655 56.532 54.840 0.063 0.000 0.763 33 L CB -1.044 41.218 42.059 0.338 0.000 0.908 33 L HN 0.325 nan 8.230 nan 0.000 0.437 34 L N -0.178 121.017 121.223 -0.046 0.000 2.131 34 L HA -0.049 4.292 4.340 0.002 0.000 0.206 34 L C 2.154 178.926 176.870 -0.163 0.000 1.087 34 L CA 0.740 55.544 54.840 -0.059 0.000 0.767 34 L CB -0.694 41.366 42.059 0.002 0.000 0.917 34 L HN 0.352 nan 8.230 nan 0.000 0.441 35 N N 0.247 118.827 118.700 -0.200 0.000 2.381 35 N HA -0.137 4.604 4.740 0.002 0.000 0.182 35 N C 1.153 176.435 175.510 -0.380 0.000 1.025 35 N CA 0.854 53.771 53.050 -0.222 0.000 0.888 35 N CB -0.257 38.137 38.487 -0.155 0.000 0.965 35 N HN 0.359 nan 8.380 nan 0.000 0.438 36 N N 1.082 119.375 118.700 -0.677 0.000 2.322 36 N HA 0.009 4.750 4.740 0.002 0.000 0.194 36 N C -0.235 174.717 175.510 -0.931 0.000 1.126 36 N CA 0.125 52.541 53.050 -1.056 0.000 0.845 36 N CB 0.390 37.566 38.487 -2.184 0.000 0.976 36 N HN -0.060 nan 8.380 nan 0.000 0.475 37 K N -0.281 119.829 120.400 -0.484 0.000 3.160 37 K HA -0.160 4.162 4.320 0.002 0.000 0.280 37 K C -0.593 175.982 176.600 -0.042 0.000 1.154 37 K CA 0.598 56.760 56.287 -0.208 0.000 0.822 37 K CB -1.821 30.600 32.500 -0.132 0.000 1.239 37 K HN 0.318 nan 8.250 nan 0.000 0.489 38 W N 0.149 121.448 121.300 -0.001 0.000 2.283 38 W HA 0.391 5.052 4.660 0.002 0.000 0.341 38 W C 0.827 177.385 176.519 0.065 0.000 1.206 38 W CA -1.039 56.328 57.345 0.037 0.000 1.294 38 W CB 0.546 30.005 29.460 -0.002 0.000 1.154 38 W HN -0.279 nan 8.180 nan 0.000 0.613 39 V N 5.179 125.315 119.914 0.371 0.000 2.385 39 V HA 0.162 4.283 4.120 0.002 0.000 0.269 39 V C -1.593 174.611 176.094 0.183 0.000 1.043 39 V CA -1.797 60.658 62.300 0.258 0.000 0.906 39 V CB 0.758 32.757 31.823 0.294 0.000 0.995 39 V HN 0.204 nan 8.190 nan 0.000 0.467 40 P HA 0.293 nan 4.420 nan 0.000 0.275 40 P C -0.676 176.631 177.300 0.011 0.000 1.228 40 P CA -0.207 62.915 63.100 0.037 0.000 0.786 40 P CB 1.499 33.231 31.700 0.053 0.000 0.927 41 C N 3.621 122.903 119.300 -0.030 0.000 3.090 41 C HA 0.558 5.019 4.460 0.002 0.000 0.347 41 C C -1.494 173.506 174.990 0.017 0.000 1.147 41 C CA -0.472 58.563 59.018 0.028 0.000 1.305 41 C CB 0.642 28.445 27.740 0.105 0.000 1.692 41 C HN 0.406 nan 8.230 nan 0.000 0.506 42 L N 4.203 125.505 121.223 0.132 0.000 2.325 42 L HA 0.707 5.048 4.340 0.002 0.000 0.278 42 L C 0.058 177.088 176.870 0.266 0.000 1.023 42 L CA 0.385 55.313 54.840 0.147 0.000 0.811 42 L CB 1.590 43.731 42.059 0.136 0.000 1.249 42 L HN 0.677 nan 8.230 nan 0.000 0.431 43 E N 2.382 122.736 120.200 0.257 0.000 2.317 43 E HA 0.635 4.986 4.350 0.002 0.000 0.270 43 E C -1.573 175.317 176.600 0.482 0.000 0.885 43 E CA -0.635 55.970 56.400 0.343 0.000 0.760 43 E CB 2.713 32.569 29.700 0.261 0.000 1.227 43 E HN 0.344 nan 8.360 nan 0.000 0.434 44 F N -0.421 119.650 119.950 0.201 0.000 2.599 44 F HA 0.801 5.329 4.527 0.002 0.000 0.311 44 F C -0.901 174.726 175.800 -0.289 0.000 1.076 44 F CA -1.115 56.868 58.000 -0.028 0.000 0.937 44 F CB 1.784 40.678 39.000 -0.177 0.000 1.282 44 F HN 0.272 nan 8.300 nan 0.000 0.460 45 E N 0.094 119.962 120.200 -0.553 0.000 2.304 45 E HA 0.432 4.783 4.350 0.002 0.000 0.277 45 E C -0.422 175.963 176.600 -0.357 0.000 0.898 45 E CA -0.113 55.826 56.400 -0.770 0.000 0.764 45 E CB 2.052 30.673 29.700 -1.798 0.000 1.216 45 E HN 0.801 nan 8.360 nan 0.000 0.419 46 T N 0.182 114.617 114.554 -0.198 0.000 2.999 46 T HA 0.165 4.516 4.350 0.002 0.000 0.247 46 T C 0.591 175.238 174.700 -0.088 0.000 1.012 46 T CA 0.343 62.405 62.100 -0.062 0.000 1.048 46 T CB -0.005 68.890 68.868 0.045 0.000 1.020 46 T HN 0.297 nan 8.240 nan 0.000 0.478 47 D N 1.222 121.522 120.400 -0.167 0.000 2.232 47 D HA 0.034 4.675 4.640 0.002 0.000 0.220 47 D C 0.337 176.367 176.300 -0.451 0.000 0.982 47 D CA 0.893 54.707 54.000 -0.310 0.000 0.892 47 D CB -0.112 40.463 40.800 -0.374 0.000 1.040 47 D HN 0.455 nan 8.370 nan 0.000 0.463 48 H N 0.199 119.212 119.070 -0.095 0.000 2.683 48 H HA 0.372 4.929 4.556 0.002 0.000 0.270 48 H C 1.059 176.291 175.328 -0.161 0.000 1.201 48 H CA -0.204 55.788 56.048 -0.092 0.000 1.277 48 H CB 1.028 30.774 29.762 -0.027 0.000 1.400 48 H HN 0.094 nan 8.280 nan 0.000 0.504 49 G N 2.151 110.783 108.800 -0.280 0.000 2.744 49 G HA2 -0.013 3.948 3.960 0.002 0.000 0.211 49 G HA3 -0.013 3.948 3.960 0.002 0.000 0.211 49 G C 0.009 174.342 174.900 -0.946 0.000 1.143 49 G CA 0.299 44.873 45.100 -0.876 0.000 0.788 49 G HN 0.232 nan 8.290 nan 0.000 0.534 50 F N -0.743 119.239 119.950 0.053 0.000 2.588 50 F HA 0.471 4.999 4.527 0.002 0.000 0.314 50 F C 0.259 176.188 175.800 0.216 0.000 1.069 50 F CA -1.712 56.333 58.000 0.074 0.000 0.931 50 F CB 1.605 40.604 39.000 -0.001 0.000 1.260 50 F HN -0.040 nan 8.300 nan 0.000 0.465 51 V N 0.883 120.987 119.914 0.317 0.000 2.872 51 V HA 0.423 4.544 4.120 0.002 0.000 0.307 51 V C -0.945 175.366 176.094 0.362 0.000 1.072 51 V CA -0.215 62.236 62.300 0.251 0.000 1.148 51 V CB 0.089 31.916 31.823 0.006 0.000 0.954 51 V HN 0.795 nan 8.190 nan 0.000 0.490 52 Y N 1.050 121.415 120.300 0.108 0.000 2.840 52 Y HA 0.836 5.387 4.550 0.002 0.000 0.324 52 Y C -0.547 175.435 175.900 0.137 0.000 1.378 52 Y CA -2.176 55.986 58.100 0.102 0.000 1.077 52 Y CB 1.491 39.977 38.460 0.044 0.000 1.361 52 Y HN 0.582 nan 8.280 nan 0.000 0.459 53 R N 0.948 121.509 120.500 0.101 0.000 2.507 53 R HA 0.267 4.608 4.340 0.002 0.000 0.298 53 R C -0.239 176.085 176.300 0.040 0.000 1.087 53 R CA -0.399 55.719 56.100 0.030 0.000 0.917 53 R CB 1.890 32.242 30.300 0.088 0.000 1.173 53 R HN 1.009 nan 8.270 nan 0.000 0.472 54 E N 1.124 121.290 120.200 -0.057 0.000 2.357 54 E HA 0.022 4.373 4.350 0.002 0.000 0.202 54 E C 0.437 176.868 176.600 -0.283 0.000 0.855 54 E CA 0.305 56.612 56.400 -0.156 0.000 1.048 54 E CB 0.357 29.925 29.700 -0.220 0.000 1.037 54 E HN 0.677 nan 8.360 nan 0.000 0.499 55 H N -1.013 118.106 119.070 0.080 0.000 2.544 55 H HA 0.297 4.854 4.556 0.002 0.000 0.269 55 H C 0.279 175.552 175.328 -0.092 0.000 0.970 55 H CA 0.819 56.879 56.048 0.021 0.000 1.219 55 H CB 0.472 30.271 29.762 0.061 0.000 1.421 55 H HN 0.042 nan 8.280 nan 0.000 0.555 56 H N -1.111 117.780 119.070 -0.298 0.000 3.042 56 H HA 0.148 4.705 4.556 0.002 0.000 0.346 56 H C -0.601 174.574 175.328 -0.255 0.000 1.294 56 H CA -0.457 55.289 56.048 -0.503 0.000 1.141 56 H CB 1.841 30.879 29.762 -1.208 0.000 1.872 56 H HN 0.033 nan 8.280 nan 0.000 0.541 57 N N -0.134 118.266 118.700 -0.501 0.000 2.143 57 N HA 0.011 4.752 4.740 0.002 0.000 0.222 57 N C -0.450 174.931 175.510 -0.215 0.000 1.264 57 N CA 0.121 53.014 53.050 -0.262 0.000 0.897 57 N CB 0.748 39.094 38.487 -0.236 0.000 1.092 57 N HN 0.491 nan 8.380 nan 0.000 0.516 58 S N 0.242 115.821 115.700 -0.202 0.000 2.589 58 S HA 0.351 4.822 4.470 0.002 0.000 0.265 58 S C -2.504 172.078 174.600 -0.029 0.000 1.342 58 S CA -0.937 57.237 58.200 -0.043 0.000 1.005 58 S CB 0.312 63.593 63.200 0.134 0.000 0.909 58 S HN -0.032 nan 8.310 nan 0.000 0.555 59 P HA 0.253 nan 4.420 nan 0.000 0.264 59 P C 1.057 178.329 177.300 -0.047 0.000 1.193 59 P CA 1.364 64.439 63.100 -0.041 0.000 0.763 59 P CB 0.042 31.738 31.700 -0.007 0.000 0.810 60 G N 1.581 110.314 108.800 -0.112 0.000 2.184 60 G HA2 -0.301 3.660 3.960 0.002 0.000 0.264 60 G HA3 -0.301 3.660 3.960 0.002 0.000 0.264 60 G C -0.190 174.598 174.900 -0.187 0.000 0.975 60 G CA -0.110 44.952 45.100 -0.063 0.000 0.642 60 G HN 0.569 nan 8.290 nan 0.000 0.536 61 Y N 0.738 120.771 120.300 -0.445 0.000 2.328 61 Y HA 0.669 5.220 4.550 0.002 0.000 0.337 61 Y C -0.377 175.132 175.900 -0.652 0.000 1.008 61 Y CA -1.401 56.491 58.100 -0.346 0.000 1.129 61 Y CB 0.726 39.118 38.460 -0.113 0.000 1.185 61 Y HN 0.166 nan 8.280 nan 0.000 0.476 62 Y N 3.122 123.090 120.300 -0.554 0.000 2.544 62 Y HA 0.321 4.872 4.550 0.002 0.000 0.342 62 Y C -0.627 174.917 175.900 -0.592 0.000 1.062 62 Y CA -1.419 56.467 58.100 -0.356 0.000 1.023 62 Y CB 1.544 39.871 38.460 -0.222 0.000 1.308 62 Y HN 0.503 nan 8.280 nan 0.000 0.457 63 D N 0.263 120.455 120.400 -0.347 0.000 2.277 63 D HA 0.472 5.113 4.640 0.002 0.000 0.250 63 D C 0.856 176.922 176.300 -0.389 0.000 1.032 63 D CA 0.756 54.460 54.000 -0.493 0.000 0.947 63 D CB 1.842 42.105 40.800 -0.895 0.000 1.159 63 D HN 0.879 nan 8.370 nan 0.000 0.460 64 G N 0.928 109.692 108.800 -0.059 0.000 2.157 64 G HA2 -0.317 3.644 3.960 0.002 0.000 0.239 64 G HA3 -0.317 3.644 3.960 0.002 0.000 0.239 64 G C 1.097 176.100 174.900 0.173 0.000 0.982 64 G CA 0.205 45.458 45.100 0.254 0.000 0.650 64 G HN 0.492 nan 8.290 nan 0.000 0.527 65 R N -1.231 119.248 120.500 -0.036 0.000 2.100 65 R HA 0.155 4.496 4.340 0.002 0.000 0.220 65 R C 0.442 176.629 176.300 -0.190 0.000 1.091 65 R CA 0.659 56.633 56.100 -0.209 0.000 0.986 65 R CB 0.016 30.096 30.300 -0.366 0.000 0.888 65 R HN 0.385 nan 8.270 nan 0.000 0.444 66 Y N -0.214 120.113 120.300 0.045 0.000 2.359 66 Y HA 0.011 4.562 4.550 0.002 0.000 0.334 66 Y C 0.218 176.299 175.900 0.301 0.000 1.058 66 Y CA -0.505 57.648 58.100 0.089 0.000 1.244 66 Y CB 0.346 38.839 38.460 0.055 0.000 1.187 66 Y HN -0.033 nan 8.280 nan 0.000 0.510 67 W N 0.600 121.956 121.300 0.094 0.000 2.941 67 W HA 0.507 5.169 4.660 0.002 0.000 0.352 67 W C -0.377 176.054 176.519 -0.146 0.000 1.368 67 W CA -1.340 55.973 57.345 -0.053 0.000 1.232 67 W CB 0.533 29.944 29.460 -0.080 0.000 1.586 67 W HN 0.156 nan 8.180 nan 0.000 0.649 68 T N 2.361 116.787 114.554 -0.213 0.000 2.837 68 T HA 0.349 4.700 4.350 0.002 0.000 0.285 68 T C -0.033 174.487 174.700 -0.300 0.000 0.984 68 T CA -0.578 61.253 62.100 -0.448 0.000 1.049 68 T CB 0.696 68.967 68.868 -0.994 0.000 0.947 68 T HN 0.248 nan 8.240 nan 0.000 0.472 69 M N 4.072 123.651 119.600 -0.035 0.000 2.185 69 M HA 0.229 4.710 4.480 0.002 0.000 0.357 69 M C -0.624 175.895 176.300 0.364 0.000 1.260 69 M CA -0.560 54.838 55.300 0.164 0.000 1.124 69 M CB 0.584 33.258 32.600 0.124 0.000 1.600 69 M HN 0.716 nan 8.290 nan 0.000 0.467 70 W N 8.851 130.332 121.300 0.300 0.000 2.416 70 W HA 0.217 4.878 4.660 0.002 0.000 0.318 70 W C -0.229 176.382 176.519 0.153 0.000 1.150 70 W CA -0.146 57.379 57.345 0.300 0.000 1.392 70 W CB 0.440 30.032 29.460 0.221 0.000 1.311 70 W HN 0.924 nan 8.180 nan 0.000 0.436 71 K N 1.822 122.014 120.400 -0.347 0.000 1.751 71 K HA -0.304 4.017 4.320 0.002 0.000 0.134 71 K C -0.381 176.174 176.600 -0.075 0.000 1.167 71 K CA 1.483 57.586 56.287 -0.307 0.000 0.330 71 K CB -1.394 30.846 32.500 -0.433 0.000 0.663 71 K HN 0.527 nan 8.250 nan 0.000 0.817 72 L N 0.770 121.968 121.223 -0.041 0.000 2.327 72 L HA 0.491 4.832 4.340 0.002 0.000 0.258 72 L C -2.490 174.336 176.870 -0.073 0.000 1.024 72 L CA -2.263 52.569 54.840 -0.013 0.000 0.825 72 L CB 1.882 43.953 42.059 0.019 0.000 1.386 72 L HN 0.314 nan 8.230 nan 0.000 0.417 73 P HA 0.138 nan 4.420 nan 0.000 0.268 73 P C -0.635 176.311 177.300 -0.591 0.000 1.205 73 P CA 0.168 63.036 63.100 -0.385 0.000 0.771 73 P CB 0.348 31.659 31.700 -0.649 0.000 0.858 74 M N 3.002 122.423 119.600 -0.298 0.000 3.596 74 M HA 0.190 4.671 4.480 0.002 0.000 0.219 74 M C -0.452 175.784 176.300 -0.107 0.000 1.471 74 M CA -0.153 55.058 55.300 -0.149 0.000 1.644 74 M CB -0.912 31.680 32.600 -0.014 0.000 1.083 74 M HN 0.182 nan 8.290 nan 0.000 0.579 75 F N 1.017 121.018 119.950 0.086 0.000 2.608 75 F HA 0.248 4.777 4.527 0.002 0.000 0.380 75 F C 1.622 177.456 175.800 0.058 0.000 1.083 75 F CA 1.121 59.163 58.000 0.071 0.000 1.266 75 F CB -0.145 38.883 39.000 0.047 0.000 1.076 75 F HN 0.781 nan 8.300 nan 0.000 0.574 76 G N 0.857 109.799 108.800 0.236 0.000 2.205 76 G HA2 -0.342 3.619 3.960 0.002 0.000 0.261 76 G HA3 -0.342 3.619 3.960 0.002 0.000 0.261 76 G C 0.377 175.336 174.900 0.099 0.000 0.980 76 G CA -0.198 44.988 45.100 0.142 0.000 0.632 76 G HN 0.974 nan 8.290 nan 0.000 0.533 77 C N 2.309 121.666 119.300 0.095 0.000 2.634 77 C HA 0.579 5.040 4.460 0.002 0.000 0.418 77 C C 1.994 177.019 174.990 0.057 0.000 1.373 77 C CA 1.604 60.663 59.018 0.069 0.000 1.756 77 C CB -0.044 27.733 27.740 0.061 0.000 2.589 77 C HN 0.975 nan 8.230 nan 0.000 0.602 78 T N -0.005 114.576 114.554 0.045 0.000 3.058 78 T HA 0.196 4.547 4.350 0.002 0.000 0.278 78 T C -0.394 174.323 174.700 0.029 0.000 0.974 78 T CA -0.027 62.092 62.100 0.031 0.000 0.893 78 T CB -0.150 68.733 68.868 0.025 0.000 1.138 78 T HN 0.719 nan 8.240 nan 0.000 0.529 79 D N 2.817 123.239 120.400 0.035 0.000 2.381 79 D HA 0.381 5.022 4.640 0.002 0.000 0.235 79 D C -1.434 174.891 176.300 0.041 0.000 1.068 79 D CA -2.550 51.470 54.000 0.034 0.000 0.832 79 D CB 2.249 43.068 40.800 0.032 0.000 1.101 79 D HN -0.107 nan 8.370 nan 0.000 0.515 80 P HA -0.143 nan 4.420 nan 0.000 0.222 80 P C 0.981 178.310 177.300 0.050 0.000 1.147 80 P CA 0.639 63.771 63.100 0.053 0.000 0.790 80 P CB 0.255 31.988 31.700 0.056 0.000 0.780 81 A N 0.337 123.181 122.820 0.041 0.000 1.969 81 A HA -0.195 4.126 4.320 0.002 0.000 0.218 81 A C 2.351 179.957 177.584 0.037 0.000 1.169 81 A CA 1.290 53.348 52.037 0.035 0.000 0.635 81 A CB -1.161 17.857 19.000 0.029 0.000 0.810 81 A HN 0.215 nan 8.150 nan 0.000 0.445 82 Q N -0.527 119.298 119.800 0.043 0.000 2.119 82 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 82 Q C 2.077 178.110 176.000 0.055 0.000 0.972 82 Q CA 1.528 57.360 55.803 0.049 0.000 0.847 82 Q CB -0.277 28.492 28.738 0.051 0.000 0.903 82 Q HN 0.523 nan 8.270 nan 0.000 0.433 83 V N 0.556 120.503 119.914 0.054 0.000 2.323 83 V HA -0.213 3.908 4.120 0.002 0.000 0.244 83 V C 2.013 178.129 176.094 0.036 0.000 1.041 83 V CA 1.162 63.494 62.300 0.054 0.000 1.025 83 V CB -0.363 31.496 31.823 0.060 0.000 0.656 83 V HN 0.255 nan 8.190 nan 0.000 0.451 84 L N 0.490 121.735 121.223 0.036 0.000 2.131 84 L HA -0.118 4.223 4.340 0.002 0.000 0.210 84 L C 2.239 179.108 176.870 -0.003 0.000 1.092 84 L CA 1.600 56.453 54.840 0.021 0.000 0.759 84 L CB -1.232 40.845 42.059 0.030 0.000 0.903 84 L HN 0.346 nan 8.230 nan 0.000 0.435 85 N N -0.488 118.220 118.700 0.012 0.000 2.106 85 N HA -0.160 4.581 4.740 0.002 0.000 0.188 85 N C 1.663 177.174 175.510 0.002 0.000 1.029 85 N CA 0.973 54.029 53.050 0.010 0.000 0.848 85 N CB 0.193 38.699 38.487 0.032 0.000 1.007 85 N HN 0.314 nan 8.380 nan 0.000 0.423 86 E N 1.086 121.306 120.200 0.033 0.000 2.153 86 E HA -0.146 4.205 4.350 0.002 0.000 0.194 86 E C 1.985 178.466 176.600 -0.198 0.000 0.988 86 E CA 0.277 56.710 56.400 0.056 0.000 0.811 86 E CB -0.372 29.443 29.700 0.192 0.000 0.746 86 E HN 0.261 nan 8.360 nan 0.000 0.466 87 L N 1.783 122.904 121.223 -0.171 0.000 2.012 87 L HA -0.169 4.172 4.340 0.002 0.000 0.210 87 L C 1.950 178.638 176.870 -0.303 0.000 1.073 87 L CA 1.842 56.533 54.840 -0.248 0.000 0.748 87 L CB -0.384 41.601 42.059 -0.123 0.000 0.891 87 L HN -0.077 nan 8.230 nan 0.000 0.431 88 E N -0.124 119.956 120.200 -0.200 0.000 2.110 88 E HA -0.216 4.135 4.350 0.002 0.000 0.193 88 E C 2.147 178.609 176.600 -0.230 0.000 0.988 88 E CA 1.210 57.492 56.400 -0.196 0.000 0.804 88 E CB -0.154 29.482 29.700 -0.108 0.000 0.745 88 E HN 0.652 nan 8.360 nan 0.000 0.458 89 E N 0.035 120.116 120.200 -0.198 0.000 2.051 89 E HA -0.162 4.189 4.350 0.002 0.000 0.192 89 E C 2.218 178.575 176.600 -0.406 0.000 0.991 89 E CA 0.977 57.293 56.400 -0.140 0.000 0.799 89 E CB -0.168 29.601 29.700 0.115 0.000 0.748 89 E HN 0.221 nan 8.360 nan 0.000 0.449 90 C N 1.207 119.954 119.300 -0.923 0.000 2.429 90 C HA -0.109 4.352 4.460 0.002 0.000 0.277 90 C C 2.448 177.034 174.990 -0.673 0.000 1.262 90 C CA 0.957 59.144 59.018 -1.384 0.000 1.733 90 C CB -0.591 26.188 27.740 -1.602 0.000 2.010 90 C HN 0.314 nan 8.230 nan 0.000 0.483 91 K N 0.299 120.350 120.400 -0.582 0.000 2.097 91 K HA -0.169 4.152 4.320 0.002 0.000 0.206 91 K C 2.325 178.685 176.600 -0.400 0.000 1.049 91 K CA 1.423 57.351 56.287 -0.598 0.000 0.933 91 K CB -0.220 31.859 32.500 -0.702 0.000 0.717 91 K HN 0.501 nan 8.250 nan 0.000 0.442 92 K N 0.951 121.166 120.400 -0.309 0.000 2.097 92 K HA -0.162 4.159 4.320 0.002 0.000 0.205 92 K C 1.950 178.427 176.600 -0.206 0.000 1.050 92 K CA 1.248 57.410 56.287 -0.208 0.000 0.938 92 K CB 0.160 32.572 32.500 -0.147 0.000 0.718 92 K HN 0.145 nan 8.250 nan 0.000 0.442 93 E N -1.016 119.041 120.200 -0.239 0.000 2.230 93 E HA -0.084 4.267 4.350 0.002 0.000 0.192 93 E C -0.387 175.848 176.600 -0.608 0.000 0.987 93 E CA 0.546 56.740 56.400 -0.342 0.000 0.841 93 E CB 0.395 29.971 29.700 -0.206 0.000 0.783 93 E HN 0.196 nan 8.360 nan 0.000 0.481 94 Y N -0.076 120.082 120.300 -0.238 0.000 2.511 94 Y HA 0.237 4.788 4.550 0.002 0.000 0.356 94 Y C -1.979 173.828 175.900 -0.155 0.000 1.002 94 Y CA -1.897 56.089 58.100 -0.190 0.000 1.127 94 Y CB 1.427 39.722 38.460 -0.275 0.000 1.137 94 Y HN 0.090 nan 8.280 nan 0.000 0.652 95 P HA -0.127 nan 4.420 nan 0.000 0.226 95 P C 0.473 177.868 177.300 0.160 0.000 1.153 95 P CA 1.283 64.401 63.100 0.029 0.000 0.777 95 P CB 0.431 32.124 31.700 -0.011 0.000 0.794 96 N N -0.346 118.416 118.700 0.102 0.000 2.268 96 N HA 0.169 4.910 4.740 0.002 0.000 0.204 96 N C 0.237 175.749 175.510 0.004 0.000 1.124 96 N CA -0.275 52.806 53.050 0.051 0.000 0.838 96 N CB 0.130 38.646 38.487 0.049 0.000 0.994 96 N HN -0.022 nan 8.380 nan 0.000 0.489 97 A N 0.184 123.043 122.820 0.065 0.000 2.322 97 A HA 0.702 5.024 4.320 0.002 0.000 0.327 97 A C -1.033 176.492 177.584 -0.099 0.000 1.134 97 A CA -0.675 51.355 52.037 -0.013 0.000 0.831 97 A CB 0.716 19.777 19.000 0.101 0.000 1.288 97 A HN 0.106 nan 8.150 nan 0.000 0.472 98 F N 0.429 120.272 119.950 -0.178 0.000 2.410 98 F HA 0.510 5.038 4.527 0.002 0.000 0.348 98 F C 0.266 176.076 175.800 0.015 0.000 1.106 98 F CA 0.249 58.151 58.000 -0.164 0.000 1.163 98 F CB 1.090 39.878 39.000 -0.354 0.000 1.129 98 F HN 0.237 nan 8.300 nan 0.000 0.516 99 I N 3.882 124.659 120.570 0.345 0.000 2.433 99 I HA 0.460 4.631 4.170 0.002 0.000 0.292 99 I C -0.369 175.922 176.117 0.290 0.000 1.001 99 I CA -0.797 60.688 61.300 0.308 0.000 1.119 99 I CB 2.052 40.146 38.000 0.157 0.000 1.289 99 I HN 0.531 nan 8.210 nan 0.000 0.438 100 R N 6.519 127.187 120.500 0.279 0.000 2.562 100 R HA 0.701 5.042 4.340 0.002 0.000 0.298 100 R C -1.435 174.788 176.300 -0.128 0.000 0.961 100 R CA -0.579 55.550 56.100 0.048 0.000 0.881 100 R CB 1.597 31.896 30.300 -0.001 0.000 1.159 100 R HN 0.607 nan 8.270 nan 0.000 0.450 101 I N 6.835 127.163 120.570 -0.402 0.000 2.354 101 I HA 0.359 4.530 4.170 0.002 0.000 0.292 101 I C 0.108 175.931 176.117 -0.490 0.000 0.989 101 I CA -0.804 60.220 61.300 -0.460 0.000 1.188 101 I CB 1.488 39.090 38.000 -0.664 0.000 1.342 101 I HN 0.584 nan 8.210 nan 0.000 0.457 102 I N 2.217 122.585 120.570 -0.336 0.000 3.002 102 I HA 0.966 5.137 4.170 0.002 0.000 0.310 102 I C -0.336 175.570 176.117 -0.352 0.000 1.087 102 I CA -0.777 60.299 61.300 -0.374 0.000 1.017 102 I CB 2.404 40.116 38.000 -0.481 0.000 1.226 102 I HN 0.544 nan 8.210 nan 0.000 0.443 103 G N 2.984 111.565 108.800 -0.366 0.000 2.723 103 G HA2 0.648 4.609 3.960 0.002 0.000 0.295 103 G HA3 0.648 4.609 3.960 0.002 0.000 0.295 103 G C -1.551 173.146 174.900 -0.340 0.000 1.464 103 G CA -0.373 44.598 45.100 -0.216 0.000 1.012 103 G HN 0.422 nan 8.290 nan 0.000 0.522 104 F N 1.338 121.275 119.950 -0.022 0.000 2.385 104 F HA 0.380 4.908 4.527 0.002 0.000 0.336 104 F C 0.416 176.198 175.800 -0.030 0.000 1.100 104 F CA -0.898 57.070 58.000 -0.053 0.000 1.116 104 F CB 2.046 41.064 39.000 0.029 0.000 1.166 104 F HN 0.271 nan 8.300 nan 0.000 0.511 105 D N 1.169 121.621 120.400 0.086 0.000 2.460 105 D HA 0.106 4.747 4.640 0.002 0.000 0.232 105 D C 0.802 177.197 176.300 0.158 0.000 1.079 105 D CA -0.070 53.998 54.000 0.115 0.000 0.864 105 D CB 1.309 42.062 40.800 -0.077 0.000 1.048 105 D HN 0.561 nan 8.370 nan 0.000 0.523 106 S N 3.297 119.112 115.700 0.192 0.000 2.474 106 S HA -0.109 4.362 4.470 0.002 0.000 0.235 106 S C 1.297 175.946 174.600 0.081 0.000 0.997 106 S CA 0.399 58.669 58.200 0.118 0.000 0.949 106 S CB 0.079 63.350 63.200 0.118 0.000 0.766 106 S HN 0.394 nan 8.310 nan 0.000 0.517 107 N N 1.831 120.590 118.700 0.099 0.000 2.207 107 N HA 0.091 4.832 4.740 0.002 0.000 0.182 107 N C 1.771 177.315 175.510 0.056 0.000 1.020 107 N CA 0.887 53.980 53.050 0.072 0.000 0.858 107 N CB -0.226 38.311 38.487 0.084 0.000 0.991 107 N HN 0.482 nan 8.380 nan 0.000 0.427 108 R N 0.620 121.157 120.500 0.061 0.000 2.254 108 R HA 0.109 4.450 4.340 0.002 0.000 0.195 108 R C -0.018 176.301 176.300 0.031 0.000 0.957 108 R CA -0.037 56.087 56.100 0.040 0.000 1.024 108 R CB 0.212 30.532 30.300 0.034 0.000 0.952 108 R HN 0.243 nan 8.270 nan 0.000 0.484 109 Q N 0.873 120.698 119.800 0.042 0.000 2.460 109 Q HA -0.142 4.199 4.340 0.002 0.000 0.311 109 Q C -1.303 174.728 176.000 0.053 0.000 1.396 109 Q CA 0.358 56.188 55.803 0.045 0.000 0.838 109 Q CB -0.954 27.797 28.738 0.021 0.000 1.140 109 Q HN 0.241 nan 8.270 nan 0.000 0.415 110 V N -2.154 117.785 119.914 0.042 0.000 2.925 110 V HA 0.566 4.687 4.120 0.002 0.000 0.311 110 V C -0.319 175.747 176.094 -0.045 0.000 1.104 110 V CA -1.102 61.199 62.300 0.002 0.000 0.954 110 V CB 2.032 33.826 31.823 -0.048 0.000 1.022 110 V HN 0.252 nan 8.190 nan 0.000 0.427 111 Q N 1.538 121.290 119.800 -0.080 0.000 2.307 111 Q HA 0.315 4.656 4.340 0.002 0.000 0.259 111 Q C 0.148 175.955 176.000 -0.320 0.000 0.998 111 Q CA -0.361 55.303 55.803 -0.232 0.000 0.923 111 Q CB 1.408 29.990 28.738 -0.261 0.000 1.196 111 Q HN 0.933 nan 8.270 nan 0.000 0.416 112 C N 2.473 121.445 119.300 -0.547 0.000 2.673 112 C HA 0.222 4.683 4.460 0.002 0.000 0.264 112 C C 0.567 175.304 174.990 -0.421 0.000 1.304 112 C CA -0.224 58.382 59.018 -0.687 0.000 1.727 112 C CB 0.077 26.838 27.740 -1.632 0.000 1.932 112 C HN 0.525 nan 8.230 nan 0.000 0.563 113 V N 0.104 119.850 119.914 -0.280 0.000 2.888 113 V HA 0.695 4.816 4.120 0.002 0.000 0.309 113 V C -0.787 175.267 176.094 -0.066 0.000 1.114 113 V CA -0.071 62.221 62.300 -0.012 0.000 0.940 113 V CB 2.089 34.029 31.823 0.195 0.000 1.021 113 V HN 0.158 nan 8.190 nan 0.000 0.426 114 S N 4.358 120.083 115.700 0.043 0.000 2.590 114 S HA 0.789 5.260 4.470 0.002 0.000 0.286 114 S C -1.507 173.151 174.600 0.096 0.000 1.147 114 S CA -0.507 57.646 58.200 -0.079 0.000 0.963 114 S CB 0.805 63.913 63.200 -0.153 0.000 1.124 114 S HN 1.318 nan 8.310 nan 0.000 0.458 115 F N 2.235 122.165 119.950 -0.033 0.000 2.672 115 F HA 0.703 5.231 4.527 0.002 0.000 0.311 115 F C -1.526 174.290 175.800 0.027 0.000 1.113 115 F CA -1.295 56.710 58.000 0.009 0.000 0.996 115 F CB 0.224 39.244 39.000 0.033 0.000 1.286 115 F HN 0.297 nan 8.300 nan 0.000 0.441 116 I N 2.905 123.604 120.570 0.214 0.000 2.556 116 I HA 0.428 4.599 4.170 0.002 0.000 0.284 116 I C 1.040 177.295 176.117 0.230 0.000 1.114 116 I CA 0.518 61.904 61.300 0.143 0.000 1.418 116 I CB 1.293 39.334 38.000 0.068 0.000 1.394 116 I HN 0.913 nan 8.210 nan 0.000 0.552 117 A N 5.961 128.874 122.820 0.155 0.000 2.229 117 A HA 0.182 4.503 4.320 0.002 0.000 0.211 117 A C 0.069 177.780 177.584 0.212 0.000 1.193 117 A CA 0.369 52.532 52.037 0.210 0.000 0.879 117 A CB 0.122 19.197 19.000 0.124 0.000 0.911 117 A HN 0.590 nan 8.150 nan 0.000 0.492 118 Y N -0.164 120.147 120.300 0.017 0.000 2.482 118 Y HA 0.561 5.112 4.550 0.002 0.000 0.334 118 Y C -1.347 174.510 175.900 -0.072 0.000 1.091 118 Y CA -1.047 57.033 58.100 -0.033 0.000 1.027 118 Y CB 1.249 39.674 38.460 -0.059 0.000 1.306 118 Y HN -0.017 nan 8.280 nan 0.000 0.446 119 K N 7.494 127.384 120.400 -0.849 0.000 2.378 119 K HA 0.485 4.806 4.320 0.002 0.000 0.252 119 K C -2.681 173.271 176.600 -1.079 0.000 0.931 119 K CA -2.012 53.797 56.287 -0.797 0.000 0.794 119 K CB 2.291 34.541 32.500 -0.418 0.000 1.181 119 K HN 0.390 nan 8.250 nan 0.000 0.425 120 P HA 0.013 nan 4.420 nan 0.000 0.288 120 P C -0.800 176.359 177.300 -0.233 0.000 1.291 120 P CA -0.451 62.352 63.100 -0.495 0.000 0.766 120 P CB 0.343 31.812 31.700 -0.384 0.000 1.242 121 A N -0.870 121.883 122.820 -0.111 0.000 2.454 121 A HA 0.468 4.789 4.320 0.002 0.000 0.260 121 A C 1.208 178.740 177.584 -0.087 0.000 1.106 121 A CA 0.574 52.566 52.037 -0.074 0.000 0.780 121 A CB -1.449 17.521 19.000 -0.050 0.000 1.044 121 A HN 0.866 nan 8.150 nan 0.000 0.498 122 G N 0.799 109.525 108.800 -0.124 0.000 2.168 122 G HA2 -0.169 3.792 3.960 0.002 0.000 0.197 122 G HA3 -0.169 3.792 3.960 0.002 0.000 0.197 122 G C -0.179 174.473 174.900 -0.413 0.000 0.997 122 G CA 0.317 45.258 45.100 -0.264 0.000 0.658 122 G HN 0.780 nan 8.290 nan 0.000 0.513 123 Y N 0.000 120.304 120.300 0.006 0.000 2.660 123 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 123 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 123 Y CB 0.000 38.588 38.460 0.213 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758