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 2a7l_1_B DATA FIRST_RESID -5 DATA SEQUENCE LVPRGSMASM QKRLQKELLA LQNDPPPGMT LNEKSVQNSI TQWIVDMEGA DATA SEQUENCE PGTLYEGEKF QLLFKFSSRY PFDSPQVMFT GENIPVHPHV YSNGHICLSI DATA SEQUENCE LTEDWSPALS VQSVCLSIIS MLS 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.872 176.870 0.003 0.000 1.165 -5 L CA 0.000 54.841 54.840 0.002 0.000 0.813 -5 L CB 0.000 42.060 42.059 0.003 0.000 0.961 -4 V N 0.000 119.916 119.914 0.003 0.000 2.585 -4 V HA 0.306 4.426 4.120 -0.000 0.000 0.296 -4 V C -1.963 174.134 176.094 0.005 0.000 1.035 -4 V CA -1.215 61.088 62.300 0.004 0.000 1.084 -4 V CB -0.209 31.616 31.823 0.004 0.000 0.953 -4 V HN 0.566 nan 8.190 nan 0.000 0.483 -3 P HA 0.133 nan 4.420 nan 0.000 0.262 -3 P C 0.643 177.947 177.300 0.007 0.000 1.182 -3 P CA 0.080 63.184 63.100 0.007 0.000 0.761 -3 P CB 0.625 32.331 31.700 0.009 0.000 0.795 -2 R N 2.589 123.093 120.500 0.006 0.000 2.103 -2 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 -2 R C 2.450 178.755 176.300 0.007 0.000 1.142 -2 R CA 2.081 58.184 56.100 0.006 0.000 0.960 -2 R CB -1.011 29.292 30.300 0.005 0.000 0.858 -2 R HN 0.673 nan 8.270 nan 0.000 0.439 -1 G N 0.133 108.938 108.800 0.008 0.000 2.448 -1 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 -1 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 -1 G C 1.303 176.210 174.900 0.011 0.000 1.127 -1 G CA 0.987 46.093 45.100 0.009 0.000 0.766 -1 G HN 0.477 nan 8.290 nan 0.000 0.552 0 S N -0.543 115.163 115.700 0.011 0.000 2.603 0 S HA 0.172 4.642 4.470 -0.000 0.000 0.229 0 S C 1.882 176.488 174.600 0.010 0.000 0.972 0 S CA 0.594 58.801 58.200 0.011 0.000 0.935 0 S CB -0.153 63.053 63.200 0.011 0.000 0.769 0 S HN 0.351 nan 8.310 nan 0.000 0.536 1 M N 0.108 119.713 119.600 0.009 0.000 2.313 1 M HA 0.394 4.874 4.480 -0.000 0.000 0.273 1 M C 2.192 178.497 176.300 0.009 0.000 1.049 1 M CA 0.380 55.685 55.300 0.008 0.000 1.004 1 M CB 0.161 32.765 32.600 0.007 0.000 1.461 1 M HN 0.451 nan 8.290 nan 0.000 0.514 2 A N 0.904 123.730 122.820 0.009 0.000 1.883 2 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 2 A C 2.241 179.831 177.584 0.010 0.000 1.186 2 A CA 2.529 54.572 52.037 0.009 0.000 0.624 2 A CB -0.742 18.264 19.000 0.010 0.000 0.822 2 A HN 0.542 nan 8.150 nan 0.000 0.444 3 S N -1.451 114.256 115.700 0.012 0.000 2.478 3 S HA 0.202 4.672 4.470 -0.000 0.000 0.222 3 S C 0.965 175.573 174.600 0.013 0.000 1.008 3 S CA 0.325 58.533 58.200 0.013 0.000 0.928 3 S CB -0.497 62.713 63.200 0.017 0.000 0.781 3 S HN 0.547 nan 8.310 nan 0.000 0.518 4 M N 2.736 122.343 119.600 0.011 0.000 2.251 4 M HA 0.035 4.515 4.480 -0.000 0.000 0.343 4 M C 0.331 176.636 176.300 0.009 0.000 1.245 4 M CA 0.142 55.449 55.300 0.010 0.000 1.061 4 M CB 0.515 33.120 32.600 0.009 0.000 1.723 4 M HN 0.367 nan 8.290 nan 0.000 0.449 5 Q N 4.008 123.814 119.800 0.010 0.000 2.304 5 Q HA -0.070 4.270 4.340 -0.000 0.000 0.301 5 Q C 0.470 176.475 176.000 0.007 0.000 1.063 5 Q CA 0.632 56.441 55.803 0.009 0.000 0.947 5 Q CB 0.819 29.563 28.738 0.009 0.000 1.201 5 Q HN 0.790 nan 8.270 nan 0.000 0.389 6 K N 3.295 123.699 120.400 0.007 0.000 2.044 6 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 6 K C 2.032 178.635 176.600 0.005 0.000 1.049 6 K CA 2.080 58.371 56.287 0.006 0.000 0.927 6 K CB -0.168 32.336 32.500 0.006 0.000 0.713 6 K HN 0.612 nan 8.250 nan 0.000 0.443 7 R N 1.314 121.817 120.500 0.005 0.000 2.091 7 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 7 R C 2.119 178.422 176.300 0.005 0.000 1.136 7 R CA 1.344 57.447 56.100 0.005 0.000 0.959 7 R CB -0.230 30.073 30.300 0.005 0.000 0.856 7 R HN 0.143 nan 8.270 nan 0.000 0.437 8 L N 0.215 121.441 121.223 0.005 0.000 2.179 8 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 8 L C 2.637 179.510 176.870 0.004 0.000 1.096 8 L CA 0.921 55.764 54.840 0.005 0.000 0.779 8 L CB -0.390 41.672 42.059 0.005 0.000 0.922 8 L HN 0.317 nan 8.230 nan 0.000 0.443 9 Q N 0.268 120.071 119.800 0.005 0.000 2.096 9 Q HA -0.316 4.024 4.340 -0.000 0.000 0.208 9 Q C 2.221 178.223 176.000 0.004 0.000 0.993 9 Q CA 1.970 57.776 55.803 0.005 0.000 0.862 9 Q CB -0.201 28.540 28.738 0.005 0.000 0.915 9 Q HN 0.362 nan 8.270 nan 0.000 0.416 10 K N 0.906 121.309 120.400 0.004 0.000 2.026 10 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 10 K C 1.745 178.347 176.600 0.003 0.000 1.048 10 K CA 1.532 57.821 56.287 0.003 0.000 0.929 10 K CB 0.057 32.559 32.500 0.003 0.000 0.713 10 K HN 0.234 nan 8.250 nan 0.000 0.439 11 E N 0.559 120.761 120.200 0.003 0.000 2.152 11 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 11 E C 2.004 178.605 176.600 0.002 0.000 0.983 11 E CA 0.627 57.028 56.400 0.002 0.000 0.818 11 E CB -0.047 29.655 29.700 0.002 0.000 0.758 11 E HN 0.180 nan 8.360 nan 0.000 0.467 12 L N 1.057 122.281 121.223 0.002 0.000 2.017 12 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 12 L C 2.059 178.930 176.870 0.002 0.000 1.073 12 L CA 1.582 56.423 54.840 0.002 0.000 0.745 12 L CB -0.355 41.705 42.059 0.002 0.000 0.894 12 L HN 0.090 nan 8.230 nan 0.000 0.432 13 L N -0.597 120.627 121.223 0.002 0.000 2.083 13 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 13 L C 2.663 179.534 176.870 0.001 0.000 1.083 13 L CA 1.128 55.969 54.840 0.002 0.000 0.752 13 L CB -0.925 41.136 42.059 0.002 0.000 0.899 13 L HN 0.390 nan 8.230 nan 0.000 0.433 14 A N -0.040 122.781 122.820 0.001 0.000 1.933 14 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 14 A C 2.264 179.849 177.584 0.001 0.000 1.175 14 A CA 1.403 53.440 52.037 0.001 0.000 0.628 14 A CB -0.623 18.378 19.000 0.001 0.000 0.814 14 A HN 0.370 nan 8.150 nan 0.000 0.444 15 L N -1.025 120.198 121.223 0.000 0.000 2.141 15 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 15 L C 2.867 179.737 176.870 -0.000 0.000 1.094 15 L CA 1.673 56.513 54.840 -0.000 0.000 0.763 15 L CB -0.362 41.696 42.059 -0.001 0.000 0.908 15 L HN 0.648 nan 8.230 nan 0.000 0.437 16 Q N 0.399 120.199 119.800 0.000 0.000 2.079 16 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 16 Q C 1.640 177.640 176.000 0.000 0.000 0.974 16 Q CA 2.125 57.928 55.803 0.000 0.000 0.840 16 Q CB 0.104 28.842 28.738 0.001 0.000 0.898 16 Q HN 0.542 nan 8.270 nan 0.000 0.430 17 N N -0.775 117.925 118.700 0.000 0.000 2.432 17 N HA -0.005 4.735 4.740 -0.000 0.000 0.174 17 N C -0.399 175.111 175.510 0.000 0.000 1.037 17 N CA 0.683 53.733 53.050 0.000 0.000 0.892 17 N CB 0.682 39.170 38.487 0.001 0.000 1.049 17 N HN 0.059 nan 8.380 nan 0.000 0.442 18 D N 0.406 120.806 120.400 0.000 0.000 2.945 18 D HA 0.157 4.797 4.640 -0.000 0.000 0.340 18 D C -2.658 173.642 176.300 -0.000 0.000 1.240 18 D CA -1.799 52.201 54.000 -0.000 0.000 0.749 18 D CB 0.584 41.384 40.800 0.000 0.000 1.217 18 D HN 0.017 nan 8.370 nan 0.000 0.514 19 P HA 0.298 nan 4.420 nan 0.000 0.272 19 P C -2.483 174.817 177.300 -0.001 0.000 1.240 19 P CA -1.007 62.092 63.100 -0.001 0.000 0.791 19 P CB 0.036 31.735 31.700 -0.001 0.000 0.978 20 P HA 0.252 nan 4.420 nan 0.000 0.272 20 P C -2.368 174.930 177.300 -0.002 0.000 1.240 20 P CA -1.266 61.833 63.100 -0.001 0.000 0.791 20 P CB -1.392 30.307 31.700 -0.001 0.000 0.978 21 P HA 0.057 nan 4.420 nan 0.000 0.262 21 P C 0.942 178.240 177.300 -0.003 0.000 1.182 21 P CA 1.322 64.421 63.100 -0.002 0.000 0.761 21 P CB -0.127 31.572 31.700 -0.002 0.000 0.795 22 G N 1.979 110.777 108.800 -0.003 0.000 2.184 22 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 22 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 22 G C 0.027 174.924 174.900 -0.004 0.000 0.975 22 G CA -0.076 45.022 45.100 -0.004 0.000 0.642 22 G HN 0.482 nan 8.290 nan 0.000 0.536 23 M N 0.575 120.173 119.600 -0.004 0.000 2.456 23 M HA 0.586 5.066 4.480 -0.000 0.000 0.324 23 M C -0.619 175.679 176.300 -0.004 0.000 1.124 23 M CA -0.346 54.951 55.300 -0.004 0.000 0.959 23 M CB 2.494 35.092 32.600 -0.003 0.000 1.692 23 M HN 0.040 nan 8.290 nan 0.000 0.444 24 T N 2.826 117.378 114.554 -0.004 0.000 2.937 24 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 24 T C -0.920 173.777 174.700 -0.004 0.000 0.991 24 T CA -0.649 61.449 62.100 -0.004 0.000 0.990 24 T CB 1.542 70.407 68.868 -0.004 0.000 0.991 24 T HN 0.543 nan 8.240 nan 0.000 0.440 25 L N 3.607 124.828 121.223 -0.003 0.000 2.578 25 L HA 0.222 4.561 4.340 -0.000 0.000 0.279 25 L C 0.515 177.383 176.870 -0.004 0.000 1.227 25 L CA 0.151 54.989 54.840 -0.003 0.000 0.900 25 L CB 0.227 42.285 42.059 -0.002 0.000 1.144 25 L HN 0.568 nan 8.230 nan 0.000 0.496 26 N N 3.794 122.491 118.700 -0.005 0.000 2.415 26 N HA -0.004 4.736 4.740 -0.000 0.000 0.250 26 N C 0.824 176.332 175.510 -0.003 0.000 1.127 26 N CA -0.083 52.964 53.050 -0.005 0.000 0.945 26 N CB 0.569 39.051 38.487 -0.007 0.000 1.196 26 N HN 0.754 nan 8.380 nan 0.000 0.499 27 E N 3.509 123.709 120.200 -0.002 0.000 2.409 27 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 27 E C -0.032 176.569 176.600 0.001 0.000 1.024 27 E CA 1.044 57.444 56.400 0.000 0.000 0.861 27 E CB -0.005 29.696 29.700 0.001 0.000 0.788 27 E HN 0.556 nan 8.360 nan 0.000 0.521 28 K N 0.997 121.397 120.400 0.001 0.000 2.404 28 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 28 K C 1.585 178.185 176.600 0.000 0.000 1.023 28 K CA 0.677 56.965 56.287 0.002 0.000 1.094 28 K CB 0.391 32.892 32.500 0.002 0.000 0.841 28 K HN 0.158 nan 8.250 nan 0.000 0.523 29 S N -0.207 115.491 115.700 -0.002 0.000 2.556 29 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 29 S C 0.651 175.247 174.600 -0.006 0.000 0.970 29 S CA -0.549 57.647 58.200 -0.006 0.000 0.912 29 S CB -0.001 63.193 63.200 -0.009 0.000 0.790 29 S HN -0.125 nan 8.310 nan 0.000 0.504 30 V N 2.785 122.698 119.914 -0.001 0.000 2.508 30 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 30 V C -0.072 176.023 176.094 0.002 0.000 1.041 30 V CA 0.124 62.424 62.300 -0.000 0.000 1.016 30 V CB 0.845 32.670 31.823 0.003 0.000 0.984 30 V HN 0.520 nan 8.190 nan 0.000 0.478 31 Q N 3.982 123.782 119.800 -0.000 0.000 2.331 31 Q HA 0.488 4.828 4.340 -0.000 0.000 0.272 31 Q C -1.180 174.824 176.000 0.006 0.000 1.062 31 Q CA -0.634 55.171 55.803 0.003 0.000 0.806 31 Q CB 2.959 31.693 28.738 -0.006 0.000 1.312 31 Q HN 0.833 nan 8.270 nan 0.000 0.431 32 N N -0.812 117.896 118.700 0.013 0.000 2.457 32 N HA 0.357 5.097 4.740 -0.000 0.000 0.290 32 N C -0.777 174.747 175.510 0.024 0.000 1.232 32 N CA -0.636 52.424 53.050 0.016 0.000 0.852 32 N CB 1.596 40.094 38.487 0.018 0.000 1.313 32 N HN 0.512 nan 8.380 nan 0.000 0.522 33 S N -0.382 115.334 115.700 0.026 0.000 3.641 33 S HA -0.180 4.290 4.470 -0.000 0.000 0.346 33 S C -0.136 174.490 174.600 0.042 0.000 1.074 33 S CA 0.188 58.409 58.200 0.036 0.000 1.026 33 S CB -1.793 61.432 63.200 0.041 0.000 0.908 33 S HN 0.413 nan 8.310 nan 0.000 0.479 34 I N 1.505 122.093 120.570 0.030 0.000 2.474 34 I HA 0.230 4.399 4.170 -0.000 0.000 0.287 34 I C 0.889 177.030 176.117 0.041 0.000 1.048 34 I CA 0.372 61.687 61.300 0.024 0.000 1.383 34 I CB 1.163 39.155 38.000 -0.013 0.000 1.412 34 I HN 0.093 nan 8.210 nan 0.000 0.531 35 T N 6.047 120.642 114.554 0.068 0.000 2.855 35 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 35 T C -0.688 174.054 174.700 0.069 0.000 1.007 35 T CA -0.706 61.459 62.100 0.107 0.000 1.009 35 T CB 1.504 70.455 68.868 0.139 0.000 0.983 35 T HN 0.675 nan 8.240 nan 0.000 0.455 36 Q N 1.193 121.033 119.800 0.068 0.000 2.462 36 Q HA 0.750 5.090 4.340 -0.000 0.000 0.285 36 Q C -1.943 174.156 176.000 0.164 0.000 1.035 36 Q CA -1.204 54.563 55.803 -0.059 0.000 0.799 36 Q CB 2.144 30.824 28.738 -0.097 0.000 1.452 36 Q HN 0.782 nan 8.270 nan 0.000 0.404 37 W N 0.203 121.573 121.300 0.117 0.000 2.937 37 W HA 0.735 5.395 4.660 -0.000 0.000 0.360 37 W C -2.370 174.222 176.519 0.122 0.000 1.215 37 W CA -1.074 56.331 57.345 0.100 0.000 1.183 37 W CB 0.409 29.922 29.460 0.088 0.000 1.458 37 W HN 0.641 nan 8.180 nan 0.000 0.574 38 I N 2.228 123.090 120.570 0.487 0.000 2.474 38 I HA 0.524 4.694 4.170 -0.000 0.000 0.294 38 I C -0.701 175.636 176.117 0.368 0.000 1.005 38 I CA -1.469 60.042 61.300 0.352 0.000 1.113 38 I CB 1.848 39.965 38.000 0.195 0.000 1.289 38 I HN 0.252 nan 8.210 nan 0.000 0.436 39 V N 4.923 125.064 119.914 0.378 0.000 2.384 39 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 39 V C -0.355 175.869 176.094 0.216 0.000 1.020 39 V CA -0.805 61.661 62.300 0.276 0.000 0.850 39 V CB 1.612 33.638 31.823 0.338 0.000 0.987 39 V HN 0.600 nan 8.190 nan 0.000 0.436 40 D N 5.196 125.690 120.400 0.157 0.000 2.350 40 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 40 D C -0.248 176.148 176.300 0.161 0.000 1.119 40 D CA 0.117 54.207 54.000 0.149 0.000 0.886 40 D CB 1.858 42.718 40.800 0.099 0.000 1.195 40 D HN 0.420 nan 8.370 nan 0.000 0.437 41 M N 1.836 121.562 119.600 0.210 0.000 2.259 41 M HA 0.215 4.695 4.480 -0.000 0.000 0.304 41 M C -1.100 175.305 176.300 0.176 0.000 1.019 41 M CA -0.586 54.854 55.300 0.234 0.000 0.922 41 M CB 1.896 34.719 32.600 0.373 0.000 1.600 41 M HN 0.142 nan 8.290 nan 0.000 0.433 42 E N 2.678 122.946 120.200 0.114 0.000 2.197 42 E HA 0.419 4.769 4.350 -0.000 0.000 0.281 42 E C 0.122 176.777 176.600 0.091 0.000 0.995 42 E CA -0.648 55.775 56.400 0.038 0.000 0.808 42 E CB 1.531 31.247 29.700 0.025 0.000 1.093 42 E HN 0.895 nan 8.360 nan 0.000 0.394 43 G N 1.918 110.746 108.800 0.046 0.000 2.353 43 G HA2 0.248 4.208 3.960 -0.000 0.000 0.239 43 G HA3 0.248 4.208 3.960 -0.000 0.000 0.239 43 G C -0.008 174.972 174.900 0.134 0.000 1.295 43 G CA -0.291 44.916 45.100 0.178 0.000 0.884 43 G HN 0.547 nan 8.290 nan 0.000 0.537 44 A N 4.501 127.419 122.820 0.162 0.000 2.388 44 A HA 0.618 4.938 4.320 -0.000 0.000 0.257 44 A C -1.893 175.747 177.584 0.094 0.000 1.095 44 A CA -1.193 50.913 52.037 0.114 0.000 0.791 44 A CB 0.377 19.446 19.000 0.116 0.000 1.029 44 A HN 0.539 nan 8.150 nan 0.000 0.489 45 P HA 0.221 nan 4.420 nan 0.000 0.265 45 P C 0.980 178.309 177.300 0.048 0.000 1.193 45 P CA 1.892 65.019 63.100 0.045 0.000 0.765 45 P CB 0.554 32.275 31.700 0.034 0.000 0.823 46 G N 1.212 110.034 108.800 0.036 0.000 2.148 46 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 46 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 46 G C 0.308 175.233 174.900 0.042 0.000 0.981 46 G CA 0.481 45.600 45.100 0.032 0.000 0.670 46 G HN 0.846 nan 8.290 nan 0.000 0.528 47 T N -2.588 112.001 114.554 0.059 0.000 2.938 47 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 47 T C 1.474 176.166 174.700 -0.013 0.000 1.028 47 T CA -0.356 61.788 62.100 0.074 0.000 1.005 47 T CB 1.507 70.493 68.868 0.197 0.000 1.157 47 T HN 0.266 nan 8.240 nan 0.000 0.550 48 L N -0.186 120.954 121.223 -0.138 0.000 2.549 48 L HA 0.026 4.366 4.340 -0.000 0.000 0.230 48 L C 0.954 177.488 176.870 -0.560 0.000 1.162 48 L CA 1.048 55.652 54.840 -0.394 0.000 0.834 48 L CB -0.644 41.075 42.059 -0.566 0.000 0.947 48 L HN 0.694 nan 8.230 nan 0.000 0.452 49 Y N -1.479 118.875 120.300 0.089 0.000 2.481 49 Y HA 0.172 4.722 4.550 -0.000 0.000 0.247 49 Y C 1.047 176.974 175.900 0.045 0.000 1.151 49 Y CA -0.964 57.209 58.100 0.122 0.000 1.238 49 Y CB -0.038 38.570 38.460 0.247 0.000 1.179 49 Y HN 0.091 nan 8.280 nan 0.000 0.524 50 E N 1.085 121.343 120.200 0.097 0.000 2.529 50 E HA 0.134 4.484 4.350 -0.000 0.000 0.259 50 E C 1.264 177.868 176.600 0.007 0.000 0.966 50 E CA 1.171 57.601 56.400 0.049 0.000 0.937 50 E CB 0.101 29.817 29.700 0.026 0.000 0.923 50 E HN 0.660 nan 8.360 nan 0.000 0.468 51 G N 3.553 112.345 108.800 -0.013 0.000 2.184 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 51 G C -0.065 174.773 174.900 -0.104 0.000 0.975 51 G CA 0.364 45.437 45.100 -0.046 0.000 0.642 51 G HN 0.568 nan 8.290 nan 0.000 0.536 52 E N 0.379 120.479 120.200 -0.167 0.000 2.301 52 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 52 E C 0.152 176.396 176.600 -0.593 0.000 1.030 52 E CA -0.214 55.937 56.400 -0.415 0.000 0.852 52 E CB 1.099 30.443 29.700 -0.594 0.000 1.060 52 E HN 0.352 nan 8.360 nan 0.000 0.401 53 K N 2.278 122.334 120.400 -0.573 0.000 2.339 53 K HA 0.384 4.704 4.320 -0.000 0.000 0.264 53 K C -0.879 175.476 176.600 -0.408 0.000 0.986 53 K CA -0.311 55.742 56.287 -0.389 0.000 0.866 53 K CB 0.697 33.105 32.500 -0.152 0.000 1.103 53 K HN 0.201 nan 8.250 nan 0.000 0.441 54 F N 0.752 120.753 119.950 0.085 0.000 2.557 54 F HA 0.478 5.005 4.527 -0.000 0.000 0.336 54 F C 0.182 176.092 175.800 0.183 0.000 1.058 54 F CA -0.884 57.193 58.000 0.130 0.000 0.988 54 F CB 1.462 40.551 39.000 0.148 0.000 1.275 54 F HN 0.237 nan 8.300 nan 0.000 0.488 55 Q N 1.257 121.334 119.800 0.461 0.000 2.304 55 Q HA 0.558 4.898 4.340 -0.000 0.000 0.270 55 Q C -1.513 174.618 176.000 0.217 0.000 1.035 55 Q CA -0.603 55.373 55.803 0.287 0.000 0.781 55 Q CB 2.956 31.811 28.738 0.195 0.000 1.261 55 Q HN 0.500 nan 8.270 nan 0.000 0.444 56 L N 3.328 124.603 121.223 0.087 0.000 2.296 56 L HA 0.435 4.775 4.340 -0.000 0.000 0.286 56 L C -0.914 175.903 176.870 -0.088 0.000 1.023 56 L CA -0.898 53.830 54.840 -0.187 0.000 0.812 56 L CB 1.181 43.116 42.059 -0.207 0.000 1.223 56 L HN 0.389 nan 8.230 nan 0.000 0.421 57 L N 4.164 125.234 121.223 -0.256 0.000 2.264 57 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 57 L C -1.004 175.565 176.870 -0.502 0.000 1.044 57 L CA 0.395 55.108 54.840 -0.212 0.000 0.807 57 L CB 0.614 42.564 42.059 -0.183 0.000 1.192 57 L HN 0.206 nan 8.230 nan 0.000 0.425 58 F N 4.692 124.350 119.950 -0.486 0.000 2.420 58 F HA 0.536 5.063 4.527 -0.000 0.000 0.342 58 F C 0.246 175.411 175.800 -1.058 0.000 1.113 58 F CA -0.429 57.045 58.000 -0.876 0.000 1.059 58 F CB 1.421 39.772 39.000 -1.082 0.000 1.128 58 F HN 0.364 nan 8.300 nan 0.000 0.475 59 K N 3.684 123.472 120.400 -1.020 0.000 2.471 59 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 59 K C -1.819 174.181 176.600 -0.998 0.000 0.938 59 K CA -0.548 55.257 56.287 -0.804 0.000 0.796 59 K CB 1.165 33.391 32.500 -0.457 0.000 1.161 59 K HN 0.402 nan 8.250 nan 0.000 0.425 60 F N 2.196 121.912 119.950 -0.392 0.000 2.427 60 F HA 0.281 4.808 4.527 -0.000 0.000 0.348 60 F C 0.759 176.456 175.800 -0.171 0.000 1.125 60 F CA -0.767 57.000 58.000 -0.388 0.000 0.989 60 F CB 1.722 40.383 39.000 -0.565 0.000 1.165 60 F HN 0.430 nan 8.300 nan 0.000 0.442 61 S N 0.699 116.431 115.700 0.053 0.000 2.617 61 S HA 0.127 4.596 4.470 -0.000 0.000 0.259 61 S C 1.334 176.013 174.600 0.130 0.000 1.301 61 S CA -0.053 58.185 58.200 0.063 0.000 0.984 61 S CB 1.085 64.308 63.200 0.039 0.000 0.954 61 S HN 0.718 nan 8.310 nan 0.000 0.572 62 S N 0.484 116.242 115.700 0.097 0.000 2.500 62 S HA -0.056 4.414 4.470 -0.000 0.000 0.239 62 S C 1.373 176.053 174.600 0.133 0.000 0.989 62 S CA 0.472 58.735 58.200 0.105 0.000 0.951 62 S CB -0.506 62.737 63.200 0.072 0.000 0.759 62 S HN 0.777 nan 8.310 nan 0.000 0.523 63 R N -0.655 119.936 120.500 0.152 0.000 2.334 63 R HA 0.287 4.626 4.340 -0.000 0.000 0.216 63 R C -0.139 176.303 176.300 0.237 0.000 0.905 63 R CA -0.342 55.868 56.100 0.182 0.000 1.064 63 R CB -0.076 30.335 30.300 0.185 0.000 1.046 63 R HN 0.513 nan 8.270 nan 0.000 0.508 64 Y N 3.243 123.616 120.300 0.122 0.000 2.597 64 Y HA 0.017 4.567 4.550 -0.000 0.000 0.336 64 Y C -1.317 174.685 175.900 0.170 0.000 1.216 64 Y CA -1.715 56.474 58.100 0.148 0.000 1.463 64 Y CB 0.818 39.376 38.460 0.164 0.000 1.303 64 Y HN -0.044 nan 8.280 nan 0.000 0.576 65 P HA -0.065 nan 4.420 nan 0.000 0.251 65 P C 1.313 178.657 177.300 0.074 0.000 1.223 65 P CA 0.489 63.132 63.100 -0.761 0.000 0.796 65 P CB -0.093 31.242 31.700 -0.609 0.000 1.068 66 F N 2.173 122.142 119.950 0.031 0.000 2.069 66 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 66 F C 0.664 176.607 175.800 0.240 0.000 1.113 66 F CA 1.125 59.206 58.000 0.134 0.000 1.214 66 F CB -0.706 38.333 39.000 0.066 0.000 0.978 66 F HN -0.171 nan 8.300 nan 0.000 0.474 67 D N 0.775 121.235 120.400 0.100 0.000 2.390 67 D HA 0.101 4.741 4.640 -0.000 0.000 0.249 67 D C -0.144 176.030 176.300 -0.209 0.000 1.144 67 D CA 0.168 54.143 54.000 -0.043 0.000 0.880 67 D CB 0.794 41.635 40.800 0.068 0.000 1.182 67 D HN 0.272 nan 8.370 nan 0.000 0.451 68 S N 4.103 119.466 115.700 -0.561 0.000 2.563 68 S HA 0.244 4.714 4.470 -0.000 0.000 0.284 68 S C -2.241 171.959 174.600 -0.667 0.000 1.331 68 S CA -1.102 56.365 58.200 -1.223 0.000 1.047 68 S CB 0.641 63.367 63.200 -0.790 0.000 0.859 68 S HN 0.387 nan 8.310 nan 0.000 0.514 69 P HA 0.224 nan 4.420 nan 0.000 0.274 69 P C -0.974 175.990 177.300 -0.561 0.000 1.231 69 P CA -0.425 62.330 63.100 -0.575 0.000 0.790 69 P CB 0.487 31.829 31.700 -0.596 0.000 0.951 70 Q N 1.632 121.097 119.800 -0.558 0.000 2.322 70 Q HA 0.407 4.747 4.340 -0.000 0.000 0.256 70 Q C -1.340 174.292 176.000 -0.612 0.000 0.960 70 Q CA -0.309 55.207 55.803 -0.479 0.000 0.934 70 Q CB 0.209 28.729 28.738 -0.364 0.000 1.200 70 Q HN 0.185 nan 8.270 nan 0.000 0.435 71 V N 6.336 125.877 119.914 -0.622 0.000 2.540 71 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 71 V C -0.242 175.449 176.094 -0.672 0.000 1.035 71 V CA -0.714 61.091 62.300 -0.824 0.000 0.873 71 V CB 1.274 32.498 31.823 -0.999 0.000 0.992 71 V HN 0.984 nan 8.190 nan 0.000 0.428 72 M N 2.641 121.848 119.600 -0.654 0.000 2.520 72 M HA 0.702 5.182 4.480 -0.000 0.000 0.280 72 M C -1.794 174.218 176.300 -0.480 0.000 1.232 72 M CA -0.552 54.458 55.300 -0.483 0.000 0.892 72 M CB 2.150 34.584 32.600 -0.276 0.000 1.728 72 M HN 0.278 nan 8.290 nan 0.000 0.475 73 F N 0.863 120.678 119.950 -0.225 0.000 2.429 73 F HA 0.614 5.141 4.527 -0.000 0.000 0.348 73 F C 0.905 176.651 175.800 -0.090 0.000 1.109 73 F CA 0.518 58.424 58.000 -0.156 0.000 1.232 73 F CB 1.423 40.307 39.000 -0.194 0.000 1.157 73 F HN 0.717 nan 8.300 nan 0.000 0.564 74 T N 0.979 115.625 114.554 0.155 0.000 2.887 74 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 74 T C -0.195 174.579 174.700 0.123 0.000 1.087 74 T CA 0.258 62.412 62.100 0.091 0.000 1.009 74 T CB 1.208 70.094 68.868 0.030 0.000 1.203 74 T HN 1.190 nan 8.240 nan 0.000 0.518 75 G N 1.612 110.465 108.800 0.088 0.000 2.660 75 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 75 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 75 G C 0.354 175.306 174.900 0.087 0.000 1.345 75 G CA 0.534 45.686 45.100 0.087 0.000 0.877 75 G HN 1.005 nan 8.290 nan 0.000 0.549 76 E N -0.526 119.722 120.200 0.080 0.000 2.478 76 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 76 E C 0.789 177.442 176.600 0.089 0.000 1.045 76 E CA 0.572 57.014 56.400 0.071 0.000 0.868 76 E CB 0.228 29.959 29.700 0.052 0.000 0.885 76 E HN 0.332 nan 8.360 nan 0.000 0.505 77 N N 1.247 120.023 118.700 0.127 0.000 2.626 77 N HA 0.280 5.020 4.740 -0.000 0.000 0.242 77 N C -1.711 173.955 175.510 0.259 0.000 1.005 77 N CA -0.475 52.684 53.050 0.181 0.000 0.905 77 N CB 0.651 39.234 38.487 0.160 0.000 1.128 77 N HN 0.055 nan 8.380 nan 0.000 0.512 78 I N 3.594 124.239 120.570 0.125 0.000 2.377 78 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 78 I C -1.841 174.132 176.117 -0.240 0.000 0.987 78 I CA -2.266 58.990 61.300 -0.073 0.000 1.185 78 I CB 1.706 39.697 38.000 -0.016 0.000 1.341 78 I HN 0.356 nan 8.210 nan 0.000 0.455 79 P HA 0.004 nan 4.420 nan 0.000 0.265 79 P C -0.688 176.460 177.300 -0.252 0.000 1.193 79 P CA -0.143 62.456 63.100 -0.836 0.000 0.765 79 P CB 0.328 31.013 31.700 -1.691 0.000 0.823 80 V N 5.351 125.306 119.914 0.068 0.000 2.372 80 V HA 0.235 4.355 4.120 -0.000 0.000 0.261 80 V C 0.221 176.459 176.094 0.239 0.000 1.055 80 V CA 0.415 62.793 62.300 0.131 0.000 0.930 80 V CB -0.790 31.109 31.823 0.126 0.000 1.031 80 V HN 0.647 nan 8.190 nan 0.000 0.479 81 H N 6.375 125.459 119.070 0.023 0.000 3.123 81 H HA 0.269 4.825 4.556 -0.000 0.000 0.346 81 H C -2.554 172.773 175.328 -0.002 0.000 1.138 81 H CA -1.216 54.844 56.048 0.020 0.000 1.273 81 H CB 3.118 32.840 29.762 -0.067 0.000 1.926 81 H HN 0.214 nan 8.280 nan 0.000 0.524 82 P HA -0.120 nan 4.420 nan 0.000 0.217 82 P C 0.440 177.823 177.300 0.138 0.000 1.148 82 P CA 1.575 64.608 63.100 -0.112 0.000 0.834 82 P CB 0.038 31.517 31.700 -0.368 0.000 0.783 83 H N -2.489 116.818 119.070 0.396 0.000 2.526 83 H HA 0.218 4.774 4.556 -0.000 0.000 0.274 83 H C -0.107 175.220 175.328 -0.003 0.000 0.999 83 H CA -0.621 55.533 56.048 0.177 0.000 1.157 83 H CB 0.282 30.131 29.762 0.147 0.000 1.407 83 H HN -0.067 nan 8.280 nan 0.000 0.568 84 V N 2.008 122.030 119.914 0.181 0.000 2.409 84 V HA 0.107 4.227 4.120 -0.000 0.000 0.291 84 V C -0.621 175.594 176.094 0.201 0.000 1.020 84 V CA -1.005 61.330 62.300 0.059 0.000 0.848 84 V CB 0.833 32.643 31.823 -0.022 0.000 0.990 84 V HN 0.170 nan 8.190 nan 0.000 0.430 85 Y N 1.981 122.359 120.300 0.131 0.000 2.300 85 Y HA 0.222 4.772 4.550 -0.000 0.000 0.328 85 Y C 1.919 177.854 175.900 0.058 0.000 1.270 85 Y CA -1.018 57.138 58.100 0.094 0.000 1.352 85 Y CB 0.798 39.320 38.460 0.103 0.000 1.286 85 Y HN 0.668 nan 8.280 nan 0.000 0.536 86 S N 0.734 116.555 115.700 0.203 0.000 2.440 86 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 86 S C 1.270 175.931 174.600 0.101 0.000 1.010 86 S CA 1.490 59.753 58.200 0.105 0.000 0.972 86 S CB -0.436 62.796 63.200 0.053 0.000 0.774 86 S HN 0.776 nan 8.310 nan 0.000 0.501 87 N N 0.954 119.735 118.700 0.135 0.000 2.461 87 N HA 0.214 4.954 4.740 -0.000 0.000 0.188 87 N C 1.109 176.689 175.510 0.117 0.000 1.134 87 N CA 0.814 53.930 53.050 0.110 0.000 0.878 87 N CB -0.443 38.104 38.487 0.101 0.000 0.972 87 N HN 0.416 nan 8.380 nan 0.000 0.456 88 G N -0.918 107.968 108.800 0.144 0.000 2.194 88 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.236 88 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.236 88 G C -0.206 174.746 174.900 0.088 0.000 0.987 88 G CA 0.136 45.314 45.100 0.131 0.000 0.635 88 G HN 0.749 nan 8.290 nan 0.000 0.520 89 H N 0.943 120.017 119.070 0.006 0.000 3.001 89 H HA 0.349 4.905 4.556 -0.000 0.000 0.334 89 H C 0.045 175.242 175.328 -0.218 0.000 1.034 89 H CA 0.692 56.679 56.048 -0.102 0.000 1.420 89 H CB 0.237 29.982 29.762 -0.027 0.000 1.405 89 H HN 0.309 nan 8.280 nan 0.000 0.593 90 I N 5.427 125.546 120.570 -0.753 0.000 2.354 90 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 90 I C 0.061 175.778 176.117 -0.667 0.000 0.989 90 I CA -0.644 60.329 61.300 -0.545 0.000 1.188 90 I CB 1.201 38.949 38.000 -0.420 0.000 1.342 90 I HN 0.503 nan 8.210 nan 0.000 0.457 91 C N 7.704 126.758 119.300 -0.410 0.000 2.116 91 C HA 0.538 4.998 4.460 -0.000 0.000 0.367 91 C C 0.168 174.968 174.990 -0.317 0.000 1.039 91 C CA -0.623 58.216 59.018 -0.298 0.000 1.465 91 C CB -1.799 25.818 27.740 -0.206 0.000 1.783 91 C HN 0.530 nan 8.230 nan 0.000 0.470 92 L N 1.674 122.738 121.223 -0.264 0.000 2.408 92 L HA 0.315 4.655 4.340 -0.000 0.000 0.268 92 L C 1.167 177.956 176.870 -0.135 0.000 0.986 92 L CA -0.087 54.628 54.840 -0.208 0.000 0.820 92 L CB 2.204 44.164 42.059 -0.164 0.000 1.303 92 L HN 0.465 nan 8.230 nan 0.000 0.411 93 S N 1.919 117.560 115.700 -0.099 0.000 2.383 93 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 93 S C 1.670 176.272 174.600 0.004 0.000 1.030 93 S CA 1.306 59.479 58.200 -0.045 0.000 1.002 93 S CB -0.163 63.016 63.200 -0.034 0.000 0.829 93 S HN 0.685 nan 8.310 nan 0.000 0.467 94 I N 1.163 121.745 120.570 0.020 0.000 2.530 94 I HA -0.165 4.004 4.170 -0.000 0.000 0.257 94 I C 1.454 177.691 176.117 0.201 0.000 1.179 94 I CA 1.236 62.602 61.300 0.110 0.000 1.440 94 I CB -0.005 38.060 38.000 0.107 0.000 1.087 94 I HN 0.272 nan 8.210 nan 0.000 0.440 95 L N -0.532 120.720 121.223 0.047 0.000 2.446 95 L HA -0.003 4.336 4.340 -0.000 0.000 0.219 95 L C 1.588 178.432 176.870 -0.042 0.000 1.116 95 L CA 0.483 55.298 54.840 -0.043 0.000 0.844 95 L CB -0.331 41.617 42.059 -0.184 0.000 0.970 95 L HN 0.281 nan 8.230 nan 0.000 0.457 96 T N -2.112 112.446 114.554 0.007 0.000 2.995 96 T HA 0.036 4.386 4.350 -0.000 0.000 0.170 96 T C 1.301 176.029 174.700 0.047 0.000 0.844 96 T CA -0.359 61.744 62.100 0.006 0.000 1.137 96 T CB 0.091 68.953 68.868 -0.009 0.000 2.193 96 T HN -0.058 nan 8.240 nan 0.000 0.384 97 E N 1.310 121.526 120.200 0.026 0.000 2.110 97 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 97 E C 0.821 177.438 176.600 0.030 0.000 0.988 97 E CA 1.219 57.632 56.400 0.023 0.000 0.804 97 E CB 0.010 29.715 29.700 0.009 0.000 0.745 97 E HN 0.326 nan 8.360 nan 0.000 0.458 98 D N -0.894 119.530 120.400 0.040 0.000 2.340 98 D HA -0.032 4.608 4.640 -0.000 0.000 0.217 98 D C -0.309 176.010 176.300 0.031 0.000 1.081 98 D CA -0.140 53.871 54.000 0.018 0.000 0.842 98 D CB -0.223 40.578 40.800 0.002 0.000 0.934 98 D HN 0.218 nan 8.370 nan 0.000 0.511 99 W N 2.138 123.396 121.300 -0.069 0.000 2.170 99 W HA 0.219 4.879 4.660 -0.000 0.000 0.342 99 W C -0.052 176.411 176.519 -0.093 0.000 1.294 99 W CA 0.549 57.850 57.345 -0.074 0.000 1.246 99 W CB 0.891 30.298 29.460 -0.088 0.000 1.156 99 W HN -0.126 nan 8.180 nan 0.000 0.572 100 S N 5.773 120.614 115.700 -1.432 0.000 2.537 100 S HA 0.379 4.848 4.470 -0.000 0.000 0.270 100 S C -2.022 171.783 174.600 -1.325 0.000 1.142 100 S CA -1.258 56.325 58.200 -1.029 0.000 0.870 100 S CB 2.109 65.004 63.200 -0.509 0.000 1.112 100 S HN 0.345 nan 8.310 nan 0.000 0.466 101 P HA 0.133 nan 4.420 nan 0.000 0.234 101 P C 1.014 178.145 177.300 -0.282 0.000 1.167 101 P CA 0.747 63.672 63.100 -0.292 0.000 0.763 101 P CB -0.199 31.483 31.700 -0.030 0.000 0.835 102 A N -0.744 121.881 122.820 -0.325 0.000 2.119 102 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 102 A C 1.373 178.799 177.584 -0.264 0.000 1.152 102 A CA 0.493 52.393 52.037 -0.227 0.000 0.708 102 A CB -0.808 18.084 19.000 -0.179 0.000 0.805 102 A HN 0.152 nan 8.150 nan 0.000 0.460 103 L N -0.553 120.377 121.223 -0.488 0.000 2.567 103 L HA 0.507 4.847 4.340 -0.000 0.000 0.238 103 L C 0.699 177.484 176.870 -0.141 0.000 1.168 103 L CA -0.131 54.475 54.840 -0.391 0.000 0.817 103 L CB 1.084 42.793 42.059 -0.583 0.000 1.409 103 L HN 0.346 nan 8.230 nan 0.000 0.502 104 S N -2.235 113.554 115.700 0.147 0.000 2.596 104 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 104 S C 0.302 175.165 174.600 0.437 0.000 1.155 104 S CA -0.805 57.595 58.200 0.333 0.000 0.827 104 S CB 1.281 64.585 63.200 0.173 0.000 1.130 104 S HN 0.178 nan 8.310 nan 0.000 0.467 105 V N 1.471 121.642 119.914 0.428 0.000 2.282 105 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 105 V C 2.948 179.177 176.094 0.225 0.000 1.057 105 V CA 2.808 65.308 62.300 0.334 0.000 1.032 105 V CB -1.162 30.791 31.823 0.217 0.000 0.645 105 V HN 1.016 nan 8.190 nan 0.000 0.447 106 Q N 1.126 121.023 119.800 0.162 0.000 2.061 106 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 106 Q C 2.332 178.409 176.000 0.128 0.000 0.984 106 Q CA 2.731 58.602 55.803 0.113 0.000 0.846 106 Q CB -0.516 28.269 28.738 0.078 0.000 0.902 106 Q HN 0.794 nan 8.270 nan 0.000 0.421 107 S N -1.394 114.392 115.700 0.144 0.000 2.402 107 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 107 S C 1.976 176.665 174.600 0.149 0.000 1.021 107 S CA 1.081 59.354 58.200 0.121 0.000 0.974 107 S CB -0.676 62.576 63.200 0.088 0.000 0.800 107 S HN 0.231 nan 8.310 nan 0.000 0.484 108 V N 1.574 121.623 119.914 0.225 0.000 2.295 108 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 108 V C 2.926 179.117 176.094 0.161 0.000 1.049 108 V CA 1.773 64.198 62.300 0.208 0.000 1.024 108 V CB -1.250 30.743 31.823 0.283 0.000 0.648 108 V HN 0.685 nan 8.190 nan 0.000 0.447 109 C N -0.214 119.213 119.300 0.211 0.000 2.401 109 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 109 C C 2.658 177.712 174.990 0.107 0.000 1.233 109 C CA 1.060 60.183 59.018 0.175 0.000 1.753 109 C CB -1.209 26.631 27.740 0.168 0.000 2.029 109 C HN 0.525 nan 8.230 nan 0.000 0.478 110 L N 0.553 121.833 121.223 0.094 0.000 2.046 110 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 110 L C 2.641 179.544 176.870 0.055 0.000 1.077 110 L CA 1.545 56.426 54.840 0.070 0.000 0.747 110 L CB -0.716 41.380 42.059 0.062 0.000 0.896 110 L HN 0.340 nan 8.230 nan 0.000 0.432 111 S N 0.048 115.779 115.700 0.052 0.000 2.382 111 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 111 S C 1.939 176.541 174.600 0.003 0.000 1.027 111 S CA 1.180 59.396 58.200 0.027 0.000 0.991 111 S CB -0.194 63.020 63.200 0.024 0.000 0.823 111 S HN 0.297 nan 8.310 nan 0.000 0.469 112 I N 1.086 121.655 120.570 -0.000 0.000 2.233 112 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 112 I C 2.017 178.140 176.117 0.009 0.000 1.093 112 I CA 1.002 62.288 61.300 -0.023 0.000 1.380 112 I CB -0.405 37.559 38.000 -0.060 0.000 1.067 112 I HN 0.213 nan 8.210 nan 0.000 0.413 113 I N 0.178 120.776 120.570 0.046 0.000 2.145 113 I HA -0.389 3.781 4.170 -0.000 0.000 0.244 113 I C 2.793 178.937 176.117 0.044 0.000 1.075 113 I CA 1.645 62.981 61.300 0.060 0.000 1.332 113 I CB -0.384 37.660 38.000 0.073 0.000 1.033 113 I HN 0.209 nan 8.210 nan 0.000 0.410 114 S N 0.341 116.063 115.700 0.038 0.000 2.356 114 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 114 S C 2.141 176.763 174.600 0.036 0.000 1.032 114 S CA 1.673 59.898 58.200 0.043 0.000 1.005 114 S CB -0.289 62.935 63.200 0.041 0.000 0.867 114 S HN 0.403 nan 8.310 nan 0.000 0.449 115 M N 0.571 120.166 119.600 -0.009 0.000 2.108 115 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 115 M C 1.250 177.474 176.300 -0.126 0.000 1.066 115 M CA 1.599 56.855 55.300 -0.074 0.000 1.107 115 M CB -0.190 32.300 32.600 -0.185 0.000 1.356 115 M HN 0.340 nan 8.290 nan 0.000 0.406 116 L N -0.207 120.938 121.223 -0.131 0.000 2.591 116 L HA 0.173 4.513 4.340 -0.000 0.000 0.228 116 L C 0.245 177.206 176.870 0.152 0.000 1.133 116 L CA -0.375 54.389 54.840 -0.126 0.000 0.880 116 L CB -0.155 41.694 42.059 -0.349 0.000 1.033 116 L HN 0.339 nan 8.230 nan 0.000 0.450 117 S N 0.000 115.774 115.700 0.123 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 117 S CA 0.000 58.283 58.200 0.139 0.000 1.107 117 S CB 0.000 63.304 63.200 0.174 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517