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 1sql_1_J DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR NTS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.865 174.900 -0.058 0.000 0.946 1 G CA 0.000 45.159 45.100 0.099 0.000 0.502 2 D N 0.427 120.797 120.400 -0.049 0.000 2.378 2 D HA 0.406 5.046 4.640 -0.000 0.000 0.238 2 D C 0.471 176.644 176.300 -0.212 0.000 1.180 2 D CA 0.546 54.483 54.000 -0.106 0.000 0.895 2 D CB 1.149 41.918 40.800 -0.052 0.000 1.192 2 D HN 0.679 nan 8.370 nan 0.000 0.438 3 K N -0.443 119.812 120.400 -0.242 0.000 2.527 3 K HA 0.515 4.835 4.320 -0.000 0.000 0.260 3 K C -1.532 174.968 176.600 -0.166 0.000 0.937 3 K CA -0.994 55.108 56.287 -0.307 0.000 0.826 3 K CB 1.197 33.304 32.500 -0.656 0.000 1.359 3 K HN 0.052 nan 8.250 nan 0.000 0.434 4 L N 2.750 123.912 121.223 -0.102 0.000 2.292 4 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 4 L C -0.638 176.211 176.870 -0.035 0.000 1.065 4 L CA -0.470 54.356 54.840 -0.024 0.000 0.806 4 L CB 0.984 43.051 42.059 0.012 0.000 1.175 4 L HN 0.628 nan 8.230 nan 0.000 0.431 5 I N 5.069 125.622 120.570 -0.028 0.000 2.436 5 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 5 I C -1.132 174.958 176.117 -0.045 0.000 1.010 5 I CA -0.692 60.582 61.300 -0.044 0.000 1.098 5 I CB 1.791 39.748 38.000 -0.071 0.000 1.266 5 I HN 0.281 nan 8.210 nan 0.000 0.434 6 L N 6.695 127.913 121.223 -0.007 0.000 2.377 6 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 6 L C -0.387 176.483 176.870 0.001 0.000 0.991 6 L CA -0.356 54.488 54.840 0.006 0.000 0.851 6 L CB 1.281 43.394 42.059 0.090 0.000 1.218 6 L HN 0.350 nan 8.230 nan 0.000 0.420 7 K N 1.915 122.295 120.400 -0.033 0.000 2.182 7 K HA 0.703 5.023 4.320 -0.000 0.000 0.262 7 K C 0.752 177.321 176.600 -0.051 0.000 0.957 7 K CA 0.018 56.282 56.287 -0.037 0.000 0.842 7 K CB 1.566 34.039 32.500 -0.045 0.000 1.099 7 K HN 0.593 nan 8.250 nan 0.000 0.438 8 G N 4.316 113.079 108.800 -0.062 0.000 2.393 8 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.299 8 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.299 8 G C -0.262 174.566 174.900 -0.120 0.000 0.990 8 G CA 0.376 45.422 45.100 -0.091 0.000 1.118 8 G HN 0.475 nan 8.290 nan 0.000 0.513 9 L N -0.021 121.115 121.223 -0.144 0.000 2.410 9 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 9 L C 0.750 177.334 176.870 -0.478 0.000 1.152 9 L CA -0.103 54.559 54.840 -0.298 0.000 0.855 9 L CB 0.805 42.683 42.059 -0.303 0.000 1.129 9 L HN -0.001 nan 8.230 nan 0.000 0.463 10 K N 4.037 124.116 120.400 -0.535 0.000 2.339 10 K HA 0.514 4.834 4.320 -0.000 0.000 0.264 10 K C -1.236 175.127 176.600 -0.395 0.000 0.986 10 K CA -0.357 55.717 56.287 -0.356 0.000 0.866 10 K CB 1.167 33.583 32.500 -0.141 0.000 1.103 10 K HN 0.196 nan 8.250 nan 0.000 0.441 11 F N 2.016 122.040 119.950 0.123 0.000 2.565 11 F HA 0.301 4.828 4.527 -0.000 0.000 0.313 11 F C -0.157 175.771 175.800 0.214 0.000 1.091 11 F CA -1.184 56.905 58.000 0.148 0.000 0.915 11 F CB 0.973 40.025 39.000 0.086 0.000 1.208 11 F HN 0.309 nan 8.300 nan 0.000 0.453 12 Y N 1.239 121.723 120.300 0.307 0.000 2.327 12 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 12 Y C 0.180 176.155 175.900 0.124 0.000 1.035 12 Y CA -0.238 57.956 58.100 0.156 0.000 1.165 12 Y CB 0.937 39.420 38.460 0.039 0.000 1.181 12 Y HN 0.688 nan 8.280 nan 0.000 0.494 13 G N 3.208 111.986 108.800 -0.036 0.000 2.866 13 G HA2 0.438 4.398 3.960 -0.000 0.000 0.289 13 G HA3 0.438 4.398 3.960 -0.000 0.000 0.289 13 G C -1.521 173.151 174.900 -0.380 0.000 1.396 13 G CA -0.790 44.281 45.100 -0.049 0.000 0.848 13 G HN 0.443 nan 8.290 nan 0.000 0.515 14 F N 0.375 120.226 119.950 -0.165 0.000 2.815 14 F HA 0.338 4.865 4.527 -0.000 0.000 0.335 14 F C 0.668 176.384 175.800 -0.140 0.000 1.179 14 F CA -0.771 57.182 58.000 -0.078 0.000 1.204 14 F CB 0.116 39.082 39.000 -0.057 0.000 1.050 14 F HN 0.184 nan 8.300 nan 0.000 0.510 15 H N 0.801 119.997 119.070 0.209 0.000 2.707 15 H HA 0.670 5.226 4.556 -0.001 0.000 0.359 15 H C 0.708 176.165 175.328 0.215 0.000 1.113 15 H CA 0.476 56.601 56.048 0.129 0.000 1.422 15 H CB 1.228 30.937 29.762 -0.089 0.000 1.443 15 H HN 0.436 nan 8.280 nan 0.000 0.591 16 G N -0.735 108.213 108.800 0.247 0.000 2.339 16 G HA2 0.299 4.259 3.960 -0.000 0.000 0.302 16 G HA3 0.299 4.259 3.960 -0.000 0.000 0.302 16 G C -0.113 174.858 174.900 0.118 0.000 1.425 16 G CA -0.110 45.096 45.100 0.176 0.000 0.899 16 G HN 0.612 nan 8.290 nan 0.000 0.619 17 A N -0.595 122.278 122.820 0.089 0.000 2.063 17 A HA 0.505 4.825 4.320 -0.000 0.000 0.211 17 A C 1.025 178.643 177.584 0.057 0.000 1.177 17 A CA 0.689 52.765 52.037 0.066 0.000 0.759 17 A CB -0.032 19.000 19.000 0.053 0.000 0.857 17 A HN 0.615 nan 8.150 nan 0.000 0.468 18 I N 0.641 121.247 120.570 0.059 0.000 2.416 18 I HA 0.230 4.399 4.170 -0.000 0.000 0.288 18 I C 1.681 177.834 176.117 0.058 0.000 1.051 18 I CA 0.031 61.361 61.300 0.051 0.000 1.375 18 I CB 0.493 38.519 38.000 0.044 0.000 1.407 18 I HN 0.233 nan 8.210 nan 0.000 0.516 19 A N 6.432 129.281 122.820 0.049 0.000 1.978 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 19 A C 1.837 179.459 177.584 0.063 0.000 1.170 19 A CA 1.279 53.346 52.037 0.052 0.000 0.636 19 A CB -0.308 18.715 19.000 0.038 0.000 0.810 19 A HN 0.772 nan 8.150 nan 0.000 0.448 20 E N 0.458 120.693 120.200 0.058 0.000 2.110 20 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 20 E C 1.699 178.351 176.600 0.087 0.000 0.988 20 E CA 1.400 57.839 56.400 0.064 0.000 0.804 20 E CB -0.542 29.187 29.700 0.048 0.000 0.745 20 E HN 0.811 nan 8.360 nan 0.000 0.458 21 E N 0.551 120.801 120.200 0.084 0.000 2.072 21 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 21 E C 2.147 178.849 176.600 0.170 0.000 0.985 21 E CA 0.468 56.927 56.400 0.098 0.000 0.801 21 E CB 0.039 29.792 29.700 0.088 0.000 0.750 21 E HN 0.053 nan 8.360 nan 0.000 0.452 22 R N 0.152 120.750 120.500 0.164 0.000 2.148 22 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 22 R C 2.140 178.590 176.300 0.251 0.000 1.103 22 R CA 1.064 57.283 56.100 0.198 0.000 0.983 22 R CB -0.683 29.677 30.300 0.101 0.000 0.874 22 R HN 0.181 nan 8.270 nan 0.000 0.451 23 T N 1.348 116.020 114.554 0.197 0.000 2.852 23 T HA 0.109 4.458 4.350 -0.000 0.000 0.256 23 T C 2.024 176.909 174.700 0.308 0.000 1.038 23 T CA 0.598 62.806 62.100 0.180 0.000 1.141 23 T CB 0.044 68.974 68.868 0.104 0.000 0.869 23 T HN 0.071 nan 8.240 nan 0.000 0.439 24 L N 0.213 121.598 121.223 0.269 0.000 2.068 24 L HA 0.266 4.606 4.340 -0.000 0.000 0.204 24 L C 1.583 178.634 176.870 0.301 0.000 1.076 24 L CA 0.594 55.591 54.840 0.261 0.000 0.753 24 L CB -0.930 41.214 42.059 0.142 0.000 0.910 24 L HN 0.542 nan 8.230 nan 0.000 0.439 25 G N 0.241 109.121 108.800 0.133 0.000 2.728 25 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.294 25 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.294 25 G C -0.834 173.759 174.900 -0.513 0.000 1.342 25 G CA -0.016 44.842 45.100 -0.403 0.000 0.866 25 G HN 0.523 nan 8.290 nan 0.000 0.534 26 Q N -2.222 116.914 119.800 -1.108 0.000 2.874 26 Q HA 0.624 4.963 4.340 -0.000 0.000 0.303 26 Q C -0.875 174.425 176.000 -1.166 0.000 0.876 26 Q CA -1.268 53.944 55.803 -0.985 0.000 0.765 26 Q CB 0.561 28.931 28.738 -0.613 0.000 1.478 26 Q HN 0.728 nan 8.270 nan 0.000 0.434 27 M N 1.208 120.374 119.600 -0.723 0.000 2.249 27 M HA 0.489 4.968 4.480 -0.000 0.000 0.351 27 M C -1.135 174.832 176.300 -0.554 0.000 1.180 27 M CA 0.089 55.142 55.300 -0.410 0.000 1.127 27 M CB -0.039 32.467 32.600 -0.157 0.000 1.546 27 M HN 0.581 nan 8.290 nan 0.000 0.461 28 F N 2.045 121.946 119.950 -0.083 0.000 2.546 28 F HA 0.594 5.121 4.527 -0.000 0.000 0.320 28 F C -0.270 175.493 175.800 -0.061 0.000 1.076 28 F CA -0.751 57.223 58.000 -0.043 0.000 0.928 28 F CB 1.558 40.573 39.000 0.025 0.000 1.189 28 F HN 0.382 nan 8.300 nan 0.000 0.465 29 L N 3.610 124.863 121.223 0.051 0.000 2.313 29 L HA 0.824 5.164 4.340 -0.000 0.000 0.283 29 L C -1.566 175.270 176.870 -0.057 0.000 1.013 29 L CA -0.645 54.148 54.840 -0.079 0.000 0.816 29 L CB 1.266 43.195 42.059 -0.217 0.000 1.236 29 L HN 0.423 nan 8.230 nan 0.000 0.419 30 V N 3.690 123.570 119.914 -0.057 0.000 2.531 30 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 30 V C -1.144 174.939 176.094 -0.019 0.000 1.034 30 V CA -0.705 61.592 62.300 -0.006 0.000 0.865 30 V CB 2.015 33.896 31.823 0.097 0.000 0.995 30 V HN 0.659 nan 8.190 nan 0.000 0.424 31 D N 4.273 124.672 120.400 -0.002 0.000 2.498 31 D HA 0.706 5.346 4.640 -0.000 0.000 0.247 31 D C -0.721 175.618 176.300 0.065 0.000 1.070 31 D CA -0.084 53.927 54.000 0.018 0.000 0.842 31 D CB 2.605 43.409 40.800 0.008 0.000 1.361 31 D HN 0.341 nan 8.370 nan 0.000 0.484 32 I N 1.338 121.956 120.570 0.079 0.000 2.569 32 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 32 I C -1.073 175.112 176.117 0.114 0.000 1.088 32 I CA -0.822 60.547 61.300 0.115 0.000 1.047 32 I CB 2.255 40.326 38.000 0.118 0.000 1.237 32 I HN 0.017 nan 8.210 nan 0.000 0.421 33 D N 5.717 126.228 120.400 0.185 0.000 2.471 33 D HA 0.516 5.156 4.640 -0.000 0.000 0.245 33 D C -0.422 176.043 176.300 0.274 0.000 1.116 33 D CA -0.131 53.950 54.000 0.135 0.000 0.853 33 D CB 2.095 42.972 40.800 0.128 0.000 1.123 33 D HN 0.528 nan 8.370 nan 0.000 0.540 34 A N 3.032 125.938 122.820 0.144 0.000 2.249 34 A HA 0.326 4.646 4.320 -0.000 0.000 0.314 34 A C -0.323 177.381 177.584 0.200 0.000 1.290 34 A CA -0.782 51.392 52.037 0.228 0.000 0.893 34 A CB 0.568 19.638 19.000 0.117 0.000 1.165 34 A HN 0.528 nan 8.150 nan 0.000 0.530 35 W N 3.164 124.510 121.300 0.076 0.000 2.419 35 W HA 0.434 5.094 4.660 -0.001 0.000 0.312 35 W C -0.356 176.196 176.519 0.054 0.000 1.323 35 W CA 0.257 57.651 57.345 0.082 0.000 1.293 35 W CB 1.353 30.887 29.460 0.123 0.000 1.324 35 W HN 0.544 nan 8.180 nan 0.000 0.512 36 V N 3.949 123.951 119.914 0.147 0.000 3.023 36 V HA 0.178 4.298 4.120 -0.000 0.000 0.294 36 V C -0.518 175.605 176.094 0.048 0.000 1.324 36 V CA -0.553 61.807 62.300 0.100 0.000 0.979 36 V CB 2.106 33.967 31.823 0.063 0.000 1.093 36 V HN 0.363 nan 8.190 nan 0.000 0.434 37 S N 5.349 121.080 115.700 0.052 0.000 2.498 37 S HA 0.360 4.830 4.470 -0.000 0.000 0.281 37 S C 0.635 175.240 174.600 0.008 0.000 1.265 37 S CA -0.171 58.048 58.200 0.030 0.000 1.071 37 S CB 0.123 63.344 63.200 0.035 0.000 0.894 37 S HN 0.681 nan 8.310 nan 0.000 0.491 38 L N 5.072 126.293 121.223 -0.003 0.000 2.640 38 L HA 0.238 4.578 4.340 -0.000 0.000 0.230 38 L C 2.305 179.169 176.870 -0.010 0.000 1.123 38 L CA -0.104 54.728 54.840 -0.013 0.000 0.900 38 L CB -0.232 41.815 42.059 -0.020 0.000 1.146 38 L HN 0.662 nan 8.230 nan 0.000 0.484 39 K N 1.580 121.978 120.400 -0.003 0.000 2.032 39 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 39 K C 2.099 178.696 176.600 -0.004 0.000 1.048 39 K CA 1.611 57.897 56.287 -0.002 0.000 0.927 39 K CB 0.085 32.588 32.500 0.004 0.000 0.712 39 K HN 0.130 nan 8.250 nan 0.000 0.441 40 K N -0.179 120.219 120.400 -0.003 0.000 2.147 40 K HA -0.096 4.223 4.320 -0.000 0.000 0.205 40 K C 1.845 178.438 176.600 -0.011 0.000 1.049 40 K CA 1.098 57.381 56.287 -0.005 0.000 0.936 40 K CB -0.054 32.444 32.500 -0.004 0.000 0.722 40 K HN 0.253 nan 8.250 nan 0.000 0.446 41 A N 0.325 123.135 122.820 -0.016 0.000 1.970 41 A HA 0.030 4.349 4.320 -0.000 0.000 0.216 41 A C 2.174 179.745 177.584 -0.021 0.000 1.170 41 A CA 1.320 53.343 52.037 -0.024 0.000 0.645 41 A CB -0.556 18.423 19.000 -0.035 0.000 0.816 41 A HN 0.466 nan 8.150 nan 0.000 0.447 42 G N -0.740 108.050 108.800 -0.016 0.000 2.598 42 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.215 42 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.215 42 G C 1.264 176.157 174.900 -0.011 0.000 1.131 42 G CA 0.846 45.938 45.100 -0.013 0.000 0.785 42 G HN 0.643 nan 8.290 nan 0.000 0.539 43 E N -0.071 120.123 120.200 -0.010 0.000 2.290 43 E HA -0.001 4.348 4.350 -0.000 0.000 0.197 43 E C 2.523 179.117 176.600 -0.009 0.000 0.948 43 E CA 0.687 57.082 56.400 -0.008 0.000 0.895 43 E CB 0.362 30.058 29.700 -0.005 0.000 0.865 43 E HN 0.494 nan 8.360 nan 0.000 0.486 44 S N 0.186 115.879 115.700 -0.011 0.000 2.503 44 S HA -0.023 4.447 4.470 -0.000 0.000 0.215 44 S C 0.751 175.342 174.600 -0.015 0.000 1.003 44 S CA 0.513 58.706 58.200 -0.012 0.000 0.910 44 S CB 0.316 63.508 63.200 -0.013 0.000 0.790 44 S HN 0.133 nan 8.310 nan 0.000 0.514 45 D N 1.496 121.886 120.400 -0.018 0.000 2.882 45 D HA -0.186 4.454 4.640 -0.000 0.000 0.229 45 D C -0.598 175.687 176.300 -0.026 0.000 1.167 45 D CA 0.695 54.682 54.000 -0.021 0.000 0.759 45 D CB -1.790 39.000 40.800 -0.016 0.000 1.088 45 D HN 0.551 nan 8.370 nan 0.000 0.425 46 N N 0.718 119.401 118.700 -0.028 0.000 2.446 46 N HA 0.142 4.881 4.740 -0.000 0.000 0.265 46 N C 1.397 176.882 175.510 -0.042 0.000 0.975 46 N CA -0.578 52.454 53.050 -0.030 0.000 0.928 46 N CB 0.930 39.403 38.487 -0.023 0.000 1.160 46 N HN 0.218 nan 8.380 nan 0.000 0.495 47 L N 3.070 124.261 121.223 -0.052 0.000 2.089 47 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 47 L C 1.616 178.449 176.870 -0.062 0.000 1.079 47 L CA 1.675 56.471 54.840 -0.073 0.000 0.758 47 L CB 0.050 42.063 42.059 -0.076 0.000 0.891 47 L HN 0.669 nan 8.230 nan 0.000 0.433 48 E N -0.677 119.498 120.200 -0.042 0.000 2.265 48 E HA -0.208 4.141 4.350 -0.000 0.000 0.196 48 E C 1.025 177.604 176.600 -0.035 0.000 0.996 48 E CA 0.799 57.179 56.400 -0.033 0.000 0.832 48 E CB -0.017 29.670 29.700 -0.022 0.000 0.756 48 E HN 0.532 nan 8.360 nan 0.000 0.491 49 D N 0.159 120.537 120.400 -0.037 0.000 2.336 49 D HA 0.012 4.652 4.640 -0.000 0.000 0.229 49 D C 0.544 176.821 176.300 -0.039 0.000 1.061 49 D CA 0.544 54.525 54.000 -0.032 0.000 0.875 49 D CB 0.591 41.376 40.800 -0.026 0.000 0.904 49 D HN 0.017 nan 8.370 nan 0.000 0.525 50 T N -0.605 113.916 114.554 -0.055 0.000 2.654 50 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 50 T C -1.761 172.883 174.700 -0.094 0.000 1.062 50 T CA -0.693 61.365 62.100 -0.070 0.000 1.041 50 T CB 1.423 70.240 68.868 -0.084 0.000 1.417 50 T HN -0.125 nan 8.240 nan 0.000 0.510 51 I N 1.822 122.309 120.570 -0.138 0.000 2.406 51 I HA 0.651 4.821 4.170 -0.000 0.000 0.290 51 I C -0.067 175.887 176.117 -0.272 0.000 0.999 51 I CA -0.290 60.877 61.300 -0.222 0.000 1.124 51 I CB 1.558 39.351 38.000 -0.345 0.000 1.289 51 I HN 0.470 nan 8.210 nan 0.000 0.441 52 S N 6.103 121.648 115.700 -0.258 0.000 2.516 52 S HA 0.088 4.558 4.470 -0.000 0.000 0.282 52 S C 0.969 175.429 174.600 -0.233 0.000 1.286 52 S CA 0.175 58.195 58.200 -0.300 0.000 1.066 52 S CB -0.015 63.077 63.200 -0.181 0.000 0.884 52 S HN 0.608 nan 8.310 nan 0.000 0.491 53 Y N 3.344 123.598 120.300 -0.077 0.000 2.497 53 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 53 Y C 1.636 177.566 175.900 0.049 0.000 1.137 53 Y CA 0.236 58.313 58.100 -0.040 0.000 1.285 53 Y CB -0.548 37.898 38.460 -0.024 0.000 0.991 53 Y HN 0.427 nan 8.280 nan 0.000 0.556 54 V N 1.094 121.197 119.914 0.316 0.000 2.427 54 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 54 V C 1.881 178.147 176.094 0.287 0.000 1.051 54 V CA 2.050 64.528 62.300 0.295 0.000 1.048 54 V CB -0.468 31.451 31.823 0.159 0.000 0.666 54 V HN 0.419 nan 8.190 nan 0.000 0.456 55 D N 0.099 120.605 120.400 0.177 0.000 2.144 55 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 55 D C 2.111 178.579 176.300 0.280 0.000 0.978 55 D CA 1.251 55.393 54.000 0.237 0.000 0.833 55 D CB -0.026 40.935 40.800 0.268 0.000 0.961 55 D HN 0.391 nan 8.370 nan 0.000 0.470 56 I N 0.296 120.949 120.570 0.138 0.000 2.202 56 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 56 I C 2.317 178.576 176.117 0.236 0.000 1.091 56 I CA 0.583 61.980 61.300 0.162 0.000 1.368 56 I CB -0.253 37.770 38.000 0.039 0.000 1.058 56 I HN -0.100 nan 8.210 nan 0.000 0.410 57 F N 2.255 122.300 119.950 0.159 0.000 2.095 57 F HA -0.322 4.205 4.527 -0.001 0.000 0.298 57 F C 2.808 178.722 175.800 0.190 0.000 1.104 57 F CA 2.031 60.151 58.000 0.200 0.000 1.232 57 F CB -0.381 38.735 39.000 0.193 0.000 0.987 57 F HN 0.121 nan 8.300 nan 0.000 0.475 58 S N 0.134 115.976 115.700 0.236 0.000 2.423 58 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 58 S C 1.899 176.463 174.600 -0.060 0.000 1.014 58 S CA 1.032 59.271 58.200 0.065 0.000 0.965 58 S CB -0.917 62.404 63.200 0.202 0.000 0.785 58 S HN 0.450 nan 8.310 nan 0.000 0.495 59 L N 2.123 123.360 121.223 0.023 0.000 2.044 59 L HA 0.286 4.626 4.340 -0.000 0.000 0.205 59 L C 2.672 179.480 176.870 -0.102 0.000 1.075 59 L CA 1.716 56.559 54.840 0.005 0.000 0.747 59 L CB -1.367 40.769 42.059 0.129 0.000 0.903 59 L HN 0.302 nan 8.230 nan 0.000 0.435 60 A N -0.270 122.483 122.820 -0.112 0.000 1.877 60 A HA -0.269 4.050 4.320 -0.000 0.000 0.216 60 A C 2.458 179.748 177.584 -0.491 0.000 1.186 60 A CA 2.050 53.990 52.037 -0.161 0.000 0.620 60 A CB -0.729 18.273 19.000 0.003 0.000 0.822 60 A HN 0.529 nan 8.150 nan 0.000 0.443 61 K N 0.402 120.279 120.400 -0.872 0.000 2.032 61 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 61 K C 2.084 178.222 176.600 -0.770 0.000 1.048 61 K CA 1.999 57.340 56.287 -1.576 0.000 0.927 61 K CB -0.304 31.465 32.500 -1.219 0.000 0.712 61 K HN 0.750 nan 8.250 nan 0.000 0.441 62 E N 0.431 120.383 120.200 -0.414 0.000 2.153 62 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 62 E C 2.002 178.492 176.600 -0.183 0.000 0.988 62 E CA 1.327 57.591 56.400 -0.226 0.000 0.811 62 E CB -0.305 29.318 29.700 -0.128 0.000 0.746 62 E HN 0.432 nan 8.360 nan 0.000 0.466 63 I N 1.091 121.542 120.570 -0.197 0.000 2.233 63 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 63 I C 2.430 178.481 176.117 -0.110 0.000 1.093 63 I CA 0.649 61.871 61.300 -0.130 0.000 1.380 63 I CB -0.063 37.865 38.000 -0.120 0.000 1.067 63 I HN 0.021 nan 8.210 nan 0.000 0.413 64 V N 0.674 120.471 119.914 -0.195 0.000 2.490 64 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 64 V C 1.928 178.038 176.094 0.027 0.000 1.061 64 V CA 1.758 63.991 62.300 -0.112 0.000 1.064 64 V CB -0.700 31.047 31.823 -0.127 0.000 0.670 64 V HN 0.454 nan 8.190 nan 0.000 0.461 65 E N 0.039 120.190 120.200 -0.082 0.000 2.479 65 E HA 0.164 4.514 4.350 -0.000 0.000 0.193 65 E C 1.447 178.074 176.600 0.044 0.000 1.049 65 E CA 0.314 56.731 56.400 0.028 0.000 0.870 65 E CB 0.160 29.860 29.700 -0.001 0.000 0.944 65 E HN 0.648 nan 8.360 nan 0.000 0.492 66 G N 1.007 109.815 108.800 0.012 0.000 2.514 66 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.245 66 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.245 66 G C -0.071 174.830 174.900 0.002 0.000 1.488 66 G CA -0.569 44.535 45.100 0.006 0.000 1.063 66 G HN 0.098 nan 8.290 nan 0.000 0.557 67 S N 1.758 117.461 115.700 0.005 0.000 2.544 67 S HA 0.218 4.687 4.470 -0.000 0.000 0.290 67 S C -1.835 172.773 174.600 0.015 0.000 1.276 67 S CA -0.900 57.295 58.200 -0.008 0.000 1.075 67 S CB 0.289 63.488 63.200 -0.001 0.000 0.849 67 S HN 0.377 nan 8.310 nan 0.000 0.494 68 P HA 0.162 nan 4.420 nan 0.000 0.267 68 P C -0.541 176.827 177.300 0.114 0.000 1.205 68 P CA -0.201 62.854 63.100 -0.074 0.000 0.765 68 P CB 0.461 32.128 31.700 -0.055 0.000 0.828 69 R N 2.728 123.426 120.500 0.331 0.000 2.873 69 R HA 0.320 4.660 4.340 -0.000 0.000 0.264 69 R C 1.421 177.822 176.300 0.168 0.000 1.026 69 R CA -0.949 55.269 56.100 0.197 0.000 1.002 69 R CB 0.770 31.145 30.300 0.125 0.000 1.174 69 R HN 0.408 nan 8.270 nan 0.000 0.488 70 N N 0.409 119.166 118.700 0.095 0.000 2.135 70 N HA 0.009 4.749 4.740 -0.000 0.000 0.186 70 N C 0.334 175.896 175.510 0.086 0.000 1.027 70 N CA 1.077 54.179 53.050 0.086 0.000 0.849 70 N CB 0.188 38.709 38.487 0.056 0.000 1.002 70 N HN 0.301 nan 8.380 nan 0.000 0.425 71 L N 0.899 122.152 121.223 0.050 0.000 2.330 71 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 71 L C 1.596 178.461 176.870 -0.009 0.000 1.013 71 L CA -0.547 54.314 54.840 0.035 0.000 0.816 71 L CB 1.992 44.064 42.059 0.022 0.000 1.287 71 L HN -0.095 nan 8.230 nan 0.000 0.435 72 L N 0.491 121.724 121.223 0.016 0.000 2.141 72 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 72 L C 2.024 178.870 176.870 -0.040 0.000 1.094 72 L CA 1.160 55.990 54.840 -0.016 0.000 0.763 72 L CB -0.210 41.885 42.059 0.061 0.000 0.908 72 L HN 0.752 nan 8.230 nan 0.000 0.437 73 E N -0.110 120.084 120.200 -0.010 0.000 2.097 73 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 73 E C 2.118 178.699 176.600 -0.033 0.000 1.000 73 E CA 1.967 58.361 56.400 -0.010 0.000 0.804 73 E CB -0.285 29.418 29.700 0.004 0.000 0.740 73 E HN 0.384 nan 8.360 nan 0.000 0.454 74 T N -0.251 114.275 114.554 -0.046 0.000 2.857 74 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 74 T C 1.978 176.617 174.700 -0.102 0.000 1.048 74 T CA 1.092 63.157 62.100 -0.058 0.000 1.139 74 T CB -0.170 68.673 68.868 -0.042 0.000 0.874 74 T HN -0.019 nan 8.240 nan 0.000 0.455 75 V N 1.680 121.486 119.914 -0.180 0.000 2.453 75 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 75 V C 2.897 178.897 176.094 -0.157 0.000 1.048 75 V CA 1.415 63.559 62.300 -0.260 0.000 1.049 75 V CB -1.151 30.346 31.823 -0.544 0.000 0.672 75 V HN 0.502 nan 8.190 nan 0.000 0.457 76 A N 0.058 122.813 122.820 -0.108 0.000 1.930 76 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 76 A C 2.186 179.747 177.584 -0.037 0.000 1.175 76 A CA 1.935 53.941 52.037 -0.051 0.000 0.627 76 A CB -0.423 18.566 19.000 -0.018 0.000 0.815 76 A HN 0.525 nan 8.150 nan 0.000 0.443 77 E N 0.188 120.362 120.200 -0.043 0.000 2.072 77 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 77 E C 1.836 178.411 176.600 -0.041 0.000 0.985 77 E CA 1.125 57.503 56.400 -0.036 0.000 0.801 77 E CB -0.374 29.306 29.700 -0.033 0.000 0.750 77 E HN 0.592 nan 8.360 nan 0.000 0.452 78 L N -0.039 121.152 121.223 -0.053 0.000 2.017 78 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 78 L C 2.492 179.337 176.870 -0.042 0.000 1.073 78 L CA 1.105 55.913 54.840 -0.052 0.000 0.745 78 L CB -0.387 41.632 42.059 -0.066 0.000 0.894 78 L HN 0.216 nan 8.230 nan 0.000 0.432 79 I N -0.292 120.251 120.570 -0.044 0.000 2.163 79 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 79 I C 2.789 178.911 176.117 0.009 0.000 1.085 79 I CA 1.335 62.625 61.300 -0.018 0.000 1.347 79 I CB -0.451 37.541 38.000 -0.012 0.000 1.044 79 I HN 0.237 nan 8.210 nan 0.000 0.408 80 A N 0.747 123.567 122.820 -0.000 0.000 1.858 80 A HA -0.247 4.072 4.320 -0.000 0.000 0.216 80 A C 2.520 180.098 177.584 -0.010 0.000 1.190 80 A CA 2.472 54.509 52.037 -0.001 0.000 0.617 80 A CB -1.025 17.960 19.000 -0.025 0.000 0.827 80 A HN 0.533 nan 8.150 nan 0.000 0.443 81 S N 0.129 115.814 115.700 -0.025 0.000 2.356 81 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 81 S C 1.869 176.453 174.600 -0.026 0.000 1.032 81 S CA 1.600 59.781 58.200 -0.032 0.000 1.005 81 S CB -0.471 62.706 63.200 -0.039 0.000 0.867 81 S HN 0.582 nan 8.310 nan 0.000 0.449 82 K N 0.728 121.114 120.400 -0.024 0.000 2.147 82 K HA -0.020 4.299 4.320 -0.000 0.000 0.205 82 K C 2.352 178.946 176.600 -0.009 0.000 1.049 82 K CA 1.637 57.904 56.287 -0.032 0.000 0.936 82 K CB -0.535 31.945 32.500 -0.034 0.000 0.722 82 K HN 0.437 nan 8.250 nan 0.000 0.446 83 T N 1.778 116.366 114.554 0.057 0.000 2.737 83 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 83 T C 1.817 176.620 174.700 0.172 0.000 1.038 83 T CA 0.985 63.193 62.100 0.179 0.000 1.144 83 T CB -0.163 68.824 68.868 0.199 0.000 0.866 83 T HN 0.099 nan 8.240 nan 0.000 0.434 84 L N 0.748 122.023 121.223 0.087 0.000 2.083 84 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 84 L C 2.774 179.657 176.870 0.022 0.000 1.083 84 L CA 1.427 56.306 54.840 0.065 0.000 0.752 84 L CB -0.508 41.553 42.059 0.004 0.000 0.899 84 L HN 0.366 nan 8.230 nan 0.000 0.433 85 E N 0.667 120.848 120.200 -0.032 0.000 2.077 85 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 85 E C 2.203 178.710 176.600 -0.156 0.000 0.989 85 E CA 1.355 57.700 56.400 -0.093 0.000 0.800 85 E CB 0.148 29.792 29.700 -0.092 0.000 0.746 85 E HN 0.306 nan 8.360 nan 0.000 0.452 86 K N -0.855 119.415 120.400 -0.216 0.000 2.186 86 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 86 K C -0.336 175.975 176.600 -0.481 0.000 1.052 86 K CA 0.422 56.432 56.287 -0.463 0.000 0.965 86 K CB 0.239 32.276 32.500 -0.773 0.000 0.746 86 K HN -0.027 nan 8.250 nan 0.000 0.457 87 F N 1.314 121.375 119.950 0.185 0.000 2.359 87 F HA 0.285 4.811 4.527 -0.000 0.000 0.370 87 F C 0.548 176.500 175.800 0.255 0.000 1.077 87 F CA -0.927 57.207 58.000 0.223 0.000 1.136 87 F CB 0.531 39.592 39.000 0.102 0.000 1.387 87 F HN 0.080 nan 8.300 nan 0.000 0.468 88 H N 0.242 119.390 119.070 0.129 0.000 2.353 88 H HA -0.213 4.342 4.556 -0.001 0.000 0.298 88 H C 1.127 176.512 175.328 0.096 0.000 1.103 88 H CA 1.377 57.473 56.048 0.081 0.000 1.293 88 H CB -0.000 29.791 29.762 0.048 0.000 1.372 88 H HN 0.479 nan 8.280 nan 0.000 0.501 89 Q N 1.220 121.117 119.800 0.163 0.000 2.364 89 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 89 Q C 0.453 176.526 176.000 0.121 0.000 0.977 89 Q CA 0.602 56.465 55.803 0.099 0.000 0.885 89 Q CB 0.034 28.796 28.738 0.039 0.000 0.941 89 Q HN 0.531 nan 8.270 nan 0.000 0.464 90 I N 1.420 122.088 120.570 0.163 0.000 2.471 90 I HA -0.023 4.147 4.170 -0.000 0.000 0.286 90 I C 0.696 176.894 176.117 0.136 0.000 1.079 90 I CA 0.119 61.514 61.300 0.158 0.000 1.398 90 I CB 0.884 38.995 38.000 0.184 0.000 1.403 90 I HN 0.228 nan 8.210 nan 0.000 0.530 91 N N 4.316 123.104 118.700 0.146 0.000 2.395 91 N HA 0.204 4.944 4.740 -0.000 0.000 0.175 91 N C 0.234 175.747 175.510 0.005 0.000 1.029 91 N CA 0.084 53.191 53.050 0.093 0.000 0.897 91 N CB 0.359 38.923 38.487 0.129 0.000 0.991 91 N HN 0.721 nan 8.380 nan 0.000 0.441 92 A N 0.112 122.952 122.820 0.032 0.000 2.601 92 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 92 A C -1.891 175.680 177.584 -0.022 0.000 1.075 92 A CA -0.507 51.390 52.037 -0.234 0.000 0.671 92 A CB 1.570 20.187 19.000 -0.638 0.000 1.277 92 A HN -0.095 nan 8.150 nan 0.000 0.417 93 V N 0.423 120.202 119.914 -0.226 0.000 2.891 93 V HA 0.779 4.899 4.120 -0.000 0.000 0.304 93 V C -0.917 175.223 176.094 0.078 0.000 1.171 93 V CA -0.545 61.815 62.300 0.100 0.000 0.943 93 V CB 1.838 33.715 31.823 0.090 0.000 1.037 93 V HN 1.153 nan 8.190 nan 0.000 0.427 94 R N 4.570 125.309 120.500 0.399 0.000 2.338 94 R HA 0.817 5.157 4.340 -0.000 0.000 0.317 94 R C -1.831 174.619 176.300 0.250 0.000 0.968 94 R CA -0.394 55.948 56.100 0.402 0.000 0.849 94 R CB 1.879 32.543 30.300 0.606 0.000 1.128 94 R HN 0.626 nan 8.270 nan 0.000 0.448 95 V N 5.277 125.291 119.914 0.167 0.000 2.444 95 V HA 0.359 4.479 4.120 -0.000 0.000 0.294 95 V C -0.626 175.525 176.094 0.095 0.000 1.022 95 V CA -0.810 61.559 62.300 0.114 0.000 0.850 95 V CB 1.753 33.620 31.823 0.072 0.000 0.992 95 V HN 0.741 nan 8.190 nan 0.000 0.426 96 K N 4.976 125.423 120.400 0.078 0.000 2.339 96 K HA 0.658 4.978 4.320 -0.000 0.000 0.264 96 K C -1.283 175.328 176.600 0.017 0.000 0.986 96 K CA -0.725 55.595 56.287 0.055 0.000 0.866 96 K CB 2.205 34.735 32.500 0.050 0.000 1.103 96 K HN 0.425 nan 8.250 nan 0.000 0.441 97 L N 1.779 123.018 121.223 0.026 0.000 2.356 97 L HA 0.495 4.834 4.340 -0.000 0.000 0.277 97 L C -1.121 175.776 176.870 0.045 0.000 0.996 97 L CA 0.156 55.013 54.840 0.029 0.000 0.822 97 L CB 1.825 43.900 42.059 0.026 0.000 1.256 97 L HN 0.593 nan 8.230 nan 0.000 0.413 98 S N 3.159 118.870 115.700 0.018 0.000 2.685 98 S HA 0.660 5.129 4.470 -0.000 0.000 0.282 98 S C -1.296 173.329 174.600 0.042 0.000 1.159 98 S CA -1.092 57.131 58.200 0.039 0.000 0.833 98 S CB 1.802 64.941 63.200 -0.102 0.000 1.151 98 S HN 0.487 nan 8.310 nan 0.000 0.485 99 K N 1.085 121.509 120.400 0.040 0.000 2.394 99 K HA 0.397 4.717 4.320 -0.000 0.000 0.260 99 K C -2.353 174.240 176.600 -0.013 0.000 0.967 99 K CA -2.129 54.096 56.287 -0.102 0.000 0.855 99 K CB 1.675 34.097 32.500 -0.131 0.000 1.101 99 K HN 0.199 nan 8.250 nan 0.000 0.433 100 P HA -0.060 nan 4.420 nan 0.000 0.224 100 P C -0.616 176.672 177.300 -0.020 0.000 1.157 100 P CA 0.780 63.893 63.100 0.022 0.000 0.799 100 P CB 0.373 32.062 31.700 -0.018 0.000 0.809 101 N N -0.071 118.575 118.700 -0.089 0.000 2.518 101 N HA 0.208 4.947 4.740 -0.000 0.000 0.254 101 N C -1.181 174.272 175.510 -0.095 0.000 0.979 101 N CA -0.338 52.661 53.050 -0.085 0.000 0.930 101 N CB 2.058 40.483 38.487 -0.103 0.000 1.152 101 N HN -0.212 nan 8.380 nan 0.000 0.505 102 V N 1.598 121.481 119.914 -0.053 0.000 2.350 102 V HA 0.367 4.487 4.120 -0.000 0.000 0.276 102 V C 0.786 176.862 176.094 -0.031 0.000 1.028 102 V CA -1.004 61.272 62.300 -0.040 0.000 0.860 102 V CB 0.916 32.730 31.823 -0.015 0.000 0.990 102 V HN 0.705 nan 8.190 nan 0.000 0.453 103 A N 5.503 128.304 122.820 -0.031 0.000 2.587 103 A HA 0.361 4.681 4.320 -0.000 0.000 0.233 103 A C 1.180 178.759 177.584 -0.008 0.000 1.049 103 A CA 0.104 52.130 52.037 -0.018 0.000 0.754 103 A CB -0.161 18.833 19.000 -0.010 0.000 0.977 103 A HN 1.095 nan 8.150 nan 0.000 0.509 104 L N 0.244 121.464 121.223 -0.006 0.000 5.198 104 L HA -0.187 4.153 4.340 -0.000 0.000 0.414 104 L C 0.458 177.325 176.870 -0.004 0.000 0.922 104 L CA 0.803 55.642 54.840 -0.002 0.000 1.585 104 L CB -2.070 39.990 42.059 0.002 0.000 1.671 104 L HN 0.719 nan 8.230 nan 0.000 0.621 105 I N 1.421 121.986 120.570 -0.007 0.000 2.505 105 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 105 I C 1.599 177.711 176.117 -0.009 0.000 1.104 105 I CA 0.439 61.734 61.300 -0.008 0.000 1.387 105 I CB 0.892 38.885 38.000 -0.011 0.000 1.404 105 I HN 0.100 nan 8.210 nan 0.000 0.528 106 K N 3.378 123.774 120.400 -0.007 0.000 2.444 106 K HA 0.031 4.350 4.320 -0.000 0.000 0.193 106 K C 0.703 177.298 176.600 -0.008 0.000 1.024 106 K CA 0.014 56.297 56.287 -0.006 0.000 1.077 106 K CB 0.056 32.553 32.500 -0.005 0.000 0.833 106 K HN 0.720 nan 8.250 nan 0.000 0.517 107 S N -1.661 114.033 115.700 -0.010 0.000 2.739 107 S HA 0.463 4.933 4.470 -0.000 0.000 0.306 107 S C 0.084 174.675 174.600 -0.014 0.000 1.115 107 S CA -0.910 57.283 58.200 -0.012 0.000 0.985 107 S CB 1.598 64.790 63.200 -0.014 0.000 1.133 107 S HN -0.069 nan 8.310 nan 0.000 0.541 108 T N 2.405 116.950 114.554 -0.016 0.000 2.889 108 T HA 0.620 4.969 4.350 -0.000 0.000 0.291 108 T C -0.023 174.662 174.700 -0.026 0.000 0.995 108 T CA -0.427 61.662 62.100 -0.017 0.000 1.092 108 T CB 0.287 69.146 68.868 -0.015 0.000 0.954 108 T HN 0.702 nan 8.240 nan 0.000 0.506 109 I N -0.474 120.079 120.570 -0.027 0.000 3.334 109 I HA 0.566 4.735 4.170 -0.000 0.000 0.316 109 I C -0.591 175.502 176.117 -0.039 0.000 1.251 109 I CA -0.965 60.306 61.300 -0.048 0.000 0.929 109 I CB 1.519 39.486 38.000 -0.055 0.000 1.317 109 I HN 0.355 nan 8.210 nan 0.000 0.479 110 D N 0.436 120.786 120.400 -0.083 0.000 2.320 110 D HA 0.196 4.836 4.640 -0.000 0.000 0.228 110 D C -0.454 175.902 176.300 0.093 0.000 0.978 110 D CA 2.395 56.384 54.000 -0.017 0.000 0.905 110 D CB 0.236 40.979 40.800 -0.094 0.000 1.051 110 D HN 0.663 nan 8.370 nan 0.000 0.471 111 Y N -2.181 118.108 120.300 -0.018 0.000 2.765 111 Y HA 0.465 5.015 4.550 -0.000 0.000 0.350 111 Y C -2.148 173.745 175.900 -0.011 0.000 1.196 111 Y CA -1.349 56.738 58.100 -0.021 0.000 1.119 111 Y CB 0.514 38.963 38.460 -0.020 0.000 1.368 111 Y HN -0.269 nan 8.280 nan 0.000 0.463 112 L N 1.976 123.325 121.223 0.209 0.000 2.365 112 L HA 0.991 5.330 4.340 -0.000 0.000 0.273 112 L C 0.145 177.171 176.870 0.260 0.000 1.000 112 L CA -0.571 54.353 54.840 0.140 0.000 0.819 112 L CB 1.852 43.948 42.059 0.062 0.000 1.284 112 L HN 1.142 nan 8.230 nan 0.000 0.418 113 G N 1.276 110.220 108.800 0.240 0.000 2.634 113 G HA2 0.638 4.598 3.960 -0.000 0.000 0.309 113 G HA3 0.638 4.598 3.960 -0.000 0.000 0.309 113 G C -1.403 173.580 174.900 0.138 0.000 1.299 113 G CA -0.234 44.984 45.100 0.196 0.000 0.798 113 G HN 0.527 nan 8.290 nan 0.000 0.490 114 V N -2.458 117.522 119.914 0.110 0.000 3.046 114 V HA 0.902 5.022 4.120 -0.000 0.000 0.316 114 V C -1.609 174.537 176.094 0.087 0.000 1.104 114 V CA -0.918 61.433 62.300 0.084 0.000 1.006 114 V CB 2.220 34.078 31.823 0.059 0.000 1.058 114 V HN 0.784 nan 8.190 nan 0.000 0.440 115 D N 1.603 122.052 120.400 0.082 0.000 2.616 115 D HA 0.562 5.202 4.640 -0.000 0.000 0.238 115 D C -0.872 175.483 176.300 0.092 0.000 1.354 115 D CA -0.226 53.829 54.000 0.093 0.000 0.970 115 D CB 1.532 42.391 40.800 0.099 0.000 1.369 115 D HN 0.993 nan 8.370 nan 0.000 0.585 116 I N -0.460 120.173 120.570 0.104 0.000 2.892 116 I HA 0.775 4.945 4.170 -0.000 0.000 0.306 116 I C -1.501 174.723 176.117 0.179 0.000 1.078 116 I CA -1.154 60.212 61.300 0.109 0.000 1.032 116 I CB 2.506 40.541 38.000 0.059 0.000 1.229 116 I HN 0.195 nan 8.210 nan 0.000 0.435 117 F N 3.813 123.744 119.950 -0.030 0.000 2.518 117 F HA 0.688 5.215 4.527 -0.000 0.000 0.323 117 F C -0.954 174.796 175.800 -0.083 0.000 1.129 117 F CA -0.406 57.546 58.000 -0.079 0.000 0.920 117 F CB 1.371 40.292 39.000 -0.132 0.000 1.160 117 F HN 0.457 nan 8.300 nan 0.000 0.440 118 R N 4.635 124.754 120.500 -0.636 0.000 2.725 118 R HA 0.541 4.881 4.340 -0.000 0.000 0.277 118 R C -1.327 174.631 176.300 -0.570 0.000 0.987 118 R CA -0.951 54.873 56.100 -0.461 0.000 0.901 118 R CB 2.444 32.614 30.300 -0.215 0.000 1.207 118 R HN 0.797 nan 8.270 nan 0.000 0.463 119 Q N 0.837 120.420 119.800 -0.361 0.000 2.544 119 Q HA 0.493 4.833 4.340 -0.000 0.000 0.291 119 Q C -0.731 175.185 176.000 -0.140 0.000 1.068 119 Q CA -1.029 54.615 55.803 -0.264 0.000 0.785 119 Q CB 2.654 31.240 28.738 -0.253 0.000 1.481 119 Q HN 0.195 nan 8.270 nan 0.000 0.430 120 R N 1.409 121.855 120.500 -0.091 0.000 2.248 120 R HA 0.248 4.588 4.340 -0.000 0.000 0.337 120 R C -0.598 175.673 176.300 -0.049 0.000 1.085 120 R CA 0.094 56.158 56.100 -0.059 0.000 0.934 120 R CB -0.089 30.189 30.300 -0.037 0.000 1.034 120 R HN 0.487 nan 8.270 nan 0.000 0.465 121 N N 0.180 118.852 118.700 -0.048 0.000 2.502 121 N HA 0.216 4.956 4.740 -0.000 0.000 0.280 121 N C -0.506 174.987 175.510 -0.029 0.000 1.223 121 N CA -0.669 52.359 53.050 -0.036 0.000 0.966 121 N CB 1.058 39.523 38.487 -0.036 0.000 1.203 121 N HN 0.261 nan 8.380 nan 0.000 0.565 122 T N 1.146 115.687 114.554 -0.022 0.000 2.946 122 T HA 0.070 4.420 4.350 -0.000 0.000 0.311 122 T C 0.381 175.068 174.700 -0.021 0.000 1.063 122 T CA 0.589 62.677 62.100 -0.019 0.000 1.139 122 T CB 0.271 69.131 68.868 -0.014 0.000 0.994 122 T HN 0.668 nan 8.240 nan 0.000 0.547 123 S N 0.000 115.687 115.700 -0.021 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 123 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517