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 3jsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.349 177.300 0.082 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 2 M N 0.696 120.388 119.600 0.154 0.000 2.386 2 M HA 0.737 5.222 4.480 0.008 0.000 0.293 2 M C -1.620 174.861 176.300 0.301 0.000 1.120 2 M CA -0.662 54.752 55.300 0.190 0.000 0.909 2 M CB 2.853 35.537 32.600 0.141 0.000 1.661 2 M HN 0.250 nan 8.290 nan 0.000 0.452 3 F N 4.823 124.821 119.950 0.080 0.000 2.477 3 F HA 0.729 5.258 4.527 0.004 0.000 0.335 3 F C -1.697 174.149 175.800 0.078 0.000 1.130 3 F CA -1.312 56.722 58.000 0.056 0.000 0.948 3 F CB 1.181 40.174 39.000 -0.012 0.000 1.154 3 F HN 0.525 nan 8.300 nan 0.000 0.439 4 I N 7.172 127.462 120.570 -0.467 0.000 2.433 4 I HA 0.449 4.623 4.170 0.008 0.000 0.292 4 I C -0.847 174.835 176.117 -0.724 0.000 1.001 4 I CA -1.009 60.028 61.300 -0.437 0.000 1.119 4 I CB 1.440 39.341 38.000 -0.164 0.000 1.289 4 I HN 0.252 nan 8.210 nan 0.000 0.438 5 V N 6.387 125.966 119.914 -0.558 0.000 2.444 5 V HA 0.423 4.548 4.120 0.008 0.000 0.294 5 V C -0.062 175.898 176.094 -0.223 0.000 1.022 5 V CA -0.767 61.312 62.300 -0.368 0.000 0.850 5 V CB 1.799 33.501 31.823 -0.201 0.000 0.992 5 V HN 0.660 nan 8.190 nan 0.000 0.426 6 N N 2.580 121.189 118.700 -0.152 0.000 2.408 6 N HA 0.598 5.343 4.740 0.008 0.000 0.280 6 N C -0.599 174.886 175.510 -0.042 0.000 1.002 6 N CA -0.197 52.793 53.050 -0.100 0.000 0.907 6 N CB 2.494 40.935 38.487 -0.078 0.000 1.161 6 N HN 0.675 nan 8.380 nan 0.000 0.488 7 T N 0.040 114.575 114.554 -0.032 0.000 2.894 7 T HA 0.186 4.540 4.350 0.008 0.000 0.309 7 T C 0.156 174.847 174.700 -0.015 0.000 1.208 7 T CA -0.695 61.395 62.100 -0.017 0.000 1.016 7 T CB 0.812 69.668 68.868 -0.019 0.000 1.192 7 T HN 0.581 nan 8.240 nan 0.000 0.491 8 N N 1.898 120.591 118.700 -0.012 0.000 2.336 8 N HA 0.074 4.819 4.740 0.008 0.000 0.189 8 N C 0.445 175.943 175.510 -0.020 0.000 1.113 8 N CA -0.024 53.019 53.050 -0.011 0.000 0.858 8 N CB -0.336 38.149 38.487 -0.003 0.000 0.970 8 N HN 0.317 nan 8.380 nan 0.000 0.471 9 V N 2.210 122.105 119.914 -0.030 0.000 2.763 9 V HA 0.110 4.234 4.120 0.008 0.000 0.306 9 V C -1.936 174.139 176.094 -0.033 0.000 1.059 9 V CA -0.957 61.319 62.300 -0.040 0.000 1.138 9 V CB 0.432 32.219 31.823 -0.060 0.000 0.940 9 V HN 0.136 nan 8.190 nan 0.000 0.489 10 P HA 0.133 nan 4.420 nan 0.000 0.269 10 P C 0.488 177.774 177.300 -0.024 0.000 1.209 10 P CA -0.347 62.739 63.100 -0.023 0.000 0.776 10 P CB 0.525 32.212 31.700 -0.022 0.000 0.876 11 R N 4.146 124.639 120.500 -0.011 0.000 2.103 11 R HA -0.199 4.145 4.340 0.008 0.000 0.242 11 R C 1.845 178.139 176.300 -0.010 0.000 1.142 11 R CA 2.433 58.531 56.100 -0.004 0.000 0.960 11 R CB -1.649 28.655 30.300 0.008 0.000 0.858 11 R HN 0.509 nan 8.270 nan 0.000 0.439 12 A N -0.836 121.976 122.820 -0.013 0.000 2.070 12 A HA -0.047 4.277 4.320 0.008 0.000 0.220 12 A C 1.970 179.536 177.584 -0.029 0.000 1.159 12 A CA 1.666 53.694 52.037 -0.015 0.000 0.656 12 A CB -0.360 18.633 19.000 -0.012 0.000 0.800 12 A HN 0.411 nan 8.150 nan 0.000 0.453 13 S N -0.707 114.966 115.700 -0.044 0.000 2.593 13 S HA 0.141 4.615 4.470 0.008 0.000 0.217 13 S C 0.416 174.948 174.600 -0.113 0.000 0.966 13 S CA -0.063 58.096 58.200 -0.070 0.000 0.914 13 S CB 0.012 63.168 63.200 -0.072 0.000 0.776 13 S HN 0.234 nan 8.310 nan 0.000 0.523 14 V N 4.531 124.387 119.914 -0.097 0.000 2.408 14 V HA 0.229 4.353 4.120 0.008 0.000 0.267 14 V C -2.328 173.722 176.094 -0.073 0.000 1.047 14 V CA -1.975 60.242 62.300 -0.138 0.000 0.937 14 V CB 0.262 32.058 31.823 -0.044 0.000 0.999 14 V HN 0.120 nan 8.190 nan 0.000 0.472 15 P HA 0.147 nan 4.420 nan 0.000 0.268 15 P C -0.444 176.903 177.300 0.079 0.000 1.205 15 P CA -0.331 62.764 63.100 -0.008 0.000 0.771 15 P CB 0.386 32.079 31.700 -0.011 0.000 0.858 16 D N 1.674 122.114 120.400 0.065 0.000 2.472 16 D HA 0.233 4.878 4.640 0.008 0.000 0.237 16 D C 1.634 177.997 176.300 0.105 0.000 1.141 16 D CA 1.467 55.516 54.000 0.081 0.000 0.875 16 D CB 0.140 40.971 40.800 0.052 0.000 1.192 16 D HN 0.682 nan 8.370 nan 0.000 0.450 17 G N 1.465 110.333 108.800 0.114 0.000 2.176 17 G HA2 -0.367 3.598 3.960 0.008 0.000 0.253 17 G HA3 -0.367 3.598 3.960 0.008 0.000 0.253 17 G C 0.831 175.829 174.900 0.162 0.000 0.979 17 G CA 0.253 45.418 45.100 0.109 0.000 0.641 17 G HN 0.466 nan 8.290 nan 0.000 0.530 18 F N 1.257 121.229 119.950 0.037 0.000 2.134 18 F HA 0.180 4.711 4.527 0.007 0.000 0.299 18 F C 2.517 178.354 175.800 0.061 0.000 1.097 18 F CA 2.004 60.032 58.000 0.047 0.000 1.264 18 F CB -0.380 38.649 39.000 0.048 0.000 1.001 18 F HN 0.215 nan 8.300 nan 0.000 0.479 19 L N -0.903 120.336 121.223 0.026 0.000 2.046 19 L HA -0.237 4.108 4.340 0.008 0.000 0.208 19 L C 2.497 179.329 176.870 -0.064 0.000 1.077 19 L CA 1.508 56.312 54.840 -0.060 0.000 0.747 19 L CB -1.016 41.064 42.059 0.036 0.000 0.896 19 L HN 0.052 nan 8.230 nan 0.000 0.432 20 S N -0.626 115.066 115.700 -0.013 0.000 2.383 20 S HA -0.220 4.255 4.470 0.008 0.000 0.227 20 S C 1.873 176.453 174.600 -0.034 0.000 1.026 20 S CA 1.352 59.545 58.200 -0.011 0.000 0.981 20 S CB -0.132 63.077 63.200 0.015 0.000 0.818 20 S HN 0.432 nan 8.310 nan 0.000 0.472 21 E N 1.101 121.277 120.200 -0.040 0.000 2.072 21 E HA -0.099 4.256 4.350 0.008 0.000 0.191 21 E C 1.963 178.494 176.600 -0.114 0.000 0.985 21 E CA 0.802 57.175 56.400 -0.045 0.000 0.801 21 E CB -0.157 29.554 29.700 0.018 0.000 0.750 21 E HN 0.408 nan 8.360 nan 0.000 0.452 22 L N 0.463 121.544 121.223 -0.236 0.000 2.046 22 L HA -0.185 4.160 4.340 0.008 0.000 0.208 22 L C 2.648 179.439 176.870 -0.132 0.000 1.077 22 L CA 1.601 56.297 54.840 -0.240 0.000 0.747 22 L CB -0.546 41.327 42.059 -0.310 0.000 0.896 22 L HN 0.236 nan 8.230 nan 0.000 0.432 23 T N -1.205 113.297 114.554 -0.087 0.000 2.708 23 T HA -0.297 4.058 4.350 0.008 0.000 0.266 23 T C 1.821 176.494 174.700 -0.045 0.000 1.037 23 T CA 1.630 63.702 62.100 -0.047 0.000 1.146 23 T CB -0.172 68.682 68.868 -0.025 0.000 0.865 23 T HN 0.359 nan 8.240 nan 0.000 0.435 24 Q N 0.156 119.931 119.800 -0.042 0.000 2.050 24 Q HA -0.150 4.195 4.340 0.008 0.000 0.202 24 Q C 2.440 178.419 176.000 -0.036 0.000 0.980 24 Q CA 1.105 56.891 55.803 -0.029 0.000 0.840 24 Q CB -0.001 28.726 28.738 -0.019 0.000 0.898 24 Q HN 0.374 nan 8.270 nan 0.000 0.424 25 Q N 0.154 119.922 119.800 -0.052 0.000 2.119 25 Q HA -0.098 4.247 4.340 0.008 0.000 0.201 25 Q C 2.210 178.171 176.000 -0.066 0.000 0.972 25 Q CA 0.975 56.747 55.803 -0.052 0.000 0.847 25 Q CB -0.108 28.591 28.738 -0.064 0.000 0.903 25 Q HN 0.455 nan 8.270 nan 0.000 0.433 26 L N -0.002 121.160 121.223 -0.102 0.000 2.093 26 L HA -0.118 4.227 4.340 0.008 0.000 0.208 26 L C 2.433 179.263 176.870 -0.066 0.000 1.085 26 L CA 0.885 55.651 54.840 -0.123 0.000 0.755 26 L CB -0.574 41.391 42.059 -0.158 0.000 0.904 26 L HN 0.106 nan 8.230 nan 0.000 0.435 27 A N -0.350 122.445 122.820 -0.042 0.000 1.883 27 A HA -0.307 4.018 4.320 0.008 0.000 0.217 27 A C 2.260 179.839 177.584 -0.008 0.000 1.186 27 A CA 2.030 54.055 52.037 -0.019 0.000 0.624 27 A CB -0.619 18.373 19.000 -0.012 0.000 0.822 27 A HN 0.494 nan 8.150 nan 0.000 0.444 28 Q N -0.692 119.103 119.800 -0.008 0.000 2.084 28 Q HA -0.108 4.237 4.340 0.008 0.000 0.202 28 Q C 2.159 178.171 176.000 0.020 0.000 0.978 28 Q CA 1.602 57.407 55.803 0.003 0.000 0.844 28 Q CB -0.328 28.409 28.738 -0.001 0.000 0.898 28 Q HN 0.598 nan 8.270 nan 0.000 0.426 29 A N 0.149 122.990 122.820 0.034 0.000 1.930 29 A HA -0.131 4.193 4.320 0.008 0.000 0.217 29 A C 2.137 179.825 177.584 0.172 0.000 1.175 29 A CA 1.811 53.914 52.037 0.110 0.000 0.627 29 A CB -0.689 18.404 19.000 0.156 0.000 0.815 29 A HN 0.630 nan 8.150 nan 0.000 0.443 30 T N -4.930 109.681 114.554 0.095 0.000 3.065 30 T HA 0.391 4.746 4.350 0.008 0.000 0.252 30 T C 1.453 176.176 174.700 0.039 0.000 1.099 30 T CA 1.113 63.267 62.100 0.091 0.000 1.063 30 T CB 0.087 68.951 68.868 -0.007 0.000 0.948 30 T HN 1.658 nan 8.240 nan 0.000 0.506 31 G N 1.927 110.740 108.800 0.021 0.000 2.155 31 G HA2 -0.243 3.722 3.960 0.008 0.000 0.257 31 G HA3 -0.243 3.722 3.960 0.008 0.000 0.257 31 G C -0.025 174.870 174.900 -0.008 0.000 0.983 31 G CA 0.247 45.350 45.100 0.005 0.000 0.676 31 G HN 0.648 nan 8.290 nan 0.000 0.528 32 K N 0.942 121.336 120.400 -0.012 0.000 2.110 32 K HA 0.460 4.785 4.320 0.008 0.000 0.263 32 K C -2.394 174.217 176.600 0.018 0.000 0.975 32 K CA -1.824 54.454 56.287 -0.015 0.000 0.895 32 K CB 1.806 34.280 32.500 -0.043 0.000 1.060 32 K HN 0.090 nan 8.250 nan 0.000 0.448 33 P HA 0.058 nan 4.420 nan 0.000 0.271 33 P C -2.030 175.297 177.300 0.045 0.000 1.216 33 P CA -1.243 61.890 63.100 0.055 0.000 0.776 33 P CB 0.219 31.968 31.700 0.082 0.000 0.881 34 P HA -0.154 nan 4.420 nan 0.000 0.221 34 P C 1.198 178.480 177.300 -0.030 0.000 1.145 34 P CA 1.430 64.526 63.100 -0.006 0.000 0.795 34 P CB 0.097 31.790 31.700 -0.012 0.000 0.775 35 Q N -1.480 118.272 119.800 -0.080 0.000 2.291 35 Q HA -0.135 4.209 4.340 0.008 0.000 0.206 35 Q C 1.299 177.122 176.000 -0.295 0.000 0.976 35 Q CA 1.287 56.976 55.803 -0.191 0.000 0.875 35 Q CB -0.741 27.829 28.738 -0.281 0.000 0.927 35 Q HN 0.399 nan 8.270 nan 0.000 0.450 36 Y N -0.868 119.384 120.300 -0.081 0.000 2.458 36 Y HA 0.159 4.713 4.550 0.007 0.000 0.256 36 Y C 0.107 175.952 175.900 -0.091 0.000 1.159 36 Y CA -0.528 57.490 58.100 -0.138 0.000 1.261 36 Y CB 0.785 39.111 38.460 -0.224 0.000 1.119 36 Y HN -0.016 nan 8.280 nan 0.000 0.524 37 I N 1.082 121.687 120.570 0.059 0.000 2.371 37 I HA 0.370 4.544 4.170 0.008 0.000 0.290 37 I C 0.343 176.491 176.117 0.052 0.000 1.028 37 I CA -0.646 60.681 61.300 0.046 0.000 1.345 37 I CB 0.432 38.444 38.000 0.019 0.000 1.407 37 I HN -0.046 nan 8.210 nan 0.000 0.501 38 A N 6.672 129.537 122.820 0.075 0.000 2.330 38 A HA 0.735 5.060 4.320 0.008 0.000 0.327 38 A C -0.834 176.816 177.584 0.110 0.000 1.155 38 A CA -0.573 51.513 52.037 0.081 0.000 0.803 38 A CB 1.948 21.000 19.000 0.085 0.000 1.208 38 A HN 0.514 nan 8.150 nan 0.000 0.477 39 V N 2.779 122.754 119.914 0.102 0.000 2.789 39 V HA 0.667 4.791 4.120 0.008 0.000 0.311 39 V C -1.109 175.077 176.094 0.153 0.000 1.073 39 V CA -0.418 61.962 62.300 0.134 0.000 0.921 39 V CB 1.970 33.851 31.823 0.097 0.000 1.009 39 V HN 1.051 nan 8.190 nan 0.000 0.426 40 H N 4.404 123.472 119.070 -0.004 0.000 3.096 40 H HA 0.679 5.241 4.556 0.010 0.000 0.335 40 H C -2.085 173.220 175.328 -0.039 0.000 0.990 40 H CA -0.583 55.456 56.048 -0.015 0.000 1.393 40 H CB 2.057 31.806 29.762 -0.022 0.000 1.742 40 H HN 0.542 nan 8.280 nan 0.000 0.501 41 V N 6.139 126.121 119.914 0.113 0.000 2.448 41 V HA 0.266 4.391 4.120 0.008 0.000 0.295 41 V C -0.412 175.667 176.094 -0.025 0.000 1.025 41 V CA -0.724 61.583 62.300 0.011 0.000 0.859 41 V CB 1.708 33.635 31.823 0.173 0.000 0.988 41 V HN 0.527 nan 8.190 nan 0.000 0.431 42 V N 7.378 127.218 119.914 -0.124 0.000 2.305 42 V HA 0.402 4.527 4.120 0.008 0.000 0.275 42 V C -2.158 173.912 176.094 -0.040 0.000 1.020 42 V CA -1.370 60.877 62.300 -0.087 0.000 0.811 42 V CB 1.450 33.169 31.823 -0.172 0.000 1.031 42 V HN 0.711 nan 8.190 nan 0.000 0.439 43 P HA 0.376 nan 4.420 nan 0.000 0.284 43 P C -0.263 177.034 177.300 -0.006 0.000 1.292 43 P CA -0.095 63.001 63.100 -0.007 0.000 0.800 43 P CB 0.791 32.491 31.700 0.000 0.000 1.188 44 D N -2.653 117.742 120.400 -0.008 0.000 2.945 44 D HA -0.112 4.533 4.640 0.008 0.000 0.225 44 D C -0.128 176.171 176.300 -0.002 0.000 1.158 44 D CA 1.040 55.038 54.000 -0.004 0.000 0.805 44 D CB -0.814 39.987 40.800 0.001 0.000 1.098 44 D HN 0.383 nan 8.370 nan 0.000 0.426 45 Q N 0.016 119.813 119.800 -0.004 0.000 2.260 45 Q HA 0.412 4.757 4.340 0.008 0.000 0.242 45 Q C 0.316 176.319 176.000 0.005 0.000 0.932 45 Q CA -0.673 55.130 55.803 -0.000 0.000 0.891 45 Q CB 1.349 30.084 28.738 -0.004 0.000 1.222 45 Q HN 0.242 nan 8.270 nan 0.000 0.453 46 L N 3.378 124.606 121.223 0.008 0.000 2.312 46 L HA 0.335 4.680 4.340 0.008 0.000 0.287 46 L C -0.890 175.990 176.870 0.018 0.000 1.091 46 L CA 0.726 55.573 54.840 0.011 0.000 0.846 46 L CB -0.189 41.876 42.059 0.010 0.000 1.219 46 L HN 0.554 nan 8.230 nan 0.000 0.439 47 M N 4.214 123.829 119.600 0.024 0.000 2.550 47 M HA 0.801 5.286 4.480 0.008 0.000 0.292 47 M C -0.797 175.533 176.300 0.049 0.000 1.221 47 M CA -0.628 54.695 55.300 0.039 0.000 0.873 47 M CB 2.327 34.958 32.600 0.050 0.000 1.727 47 M HN 0.540 nan 8.290 nan 0.000 0.459 48 A N 1.485 124.342 122.820 0.061 0.000 2.435 48 A HA 0.916 5.241 4.320 0.008 0.000 0.304 48 A C -2.113 175.546 177.584 0.126 0.000 1.064 48 A CA -0.476 51.609 52.037 0.080 0.000 0.727 48 A CB 1.530 20.558 19.000 0.047 0.000 1.284 48 A HN 0.726 nan 8.150 nan 0.000 0.415 49 F N 1.430 121.367 119.950 -0.022 0.000 2.579 49 F HA 0.543 5.067 4.527 -0.005 0.000 0.325 49 F C 0.979 176.762 175.800 -0.028 0.000 1.162 49 F CA 0.301 58.277 58.000 -0.040 0.000 0.946 49 F CB 1.824 40.764 39.000 -0.101 0.000 1.211 49 F HN 1.448 nan 8.300 nan 0.000 0.447 50 G N 3.235 112.076 108.800 0.068 0.000 2.225 50 G HA2 0.020 3.984 3.960 0.008 0.000 0.267 50 G HA3 0.020 3.984 3.960 0.008 0.000 0.267 50 G C 1.142 176.089 174.900 0.078 0.000 1.024 50 G CA 0.775 45.935 45.100 0.100 0.000 0.784 50 G HN 2.235 nan 8.290 nan 0.000 0.507 51 G N -2.060 106.774 108.800 0.057 0.000 2.176 51 G HA2 0.050 4.015 3.960 0.008 0.000 0.253 51 G HA3 0.050 4.015 3.960 0.008 0.000 0.253 51 G C 0.527 175.456 174.900 0.048 0.000 0.979 51 G CA 1.452 46.578 45.100 0.042 0.000 0.641 51 G HN 2.261 nan 8.290 nan 0.000 0.530 52 S N -0.360 115.383 115.700 0.071 0.000 2.537 52 S HA 0.692 5.167 4.470 0.008 0.000 0.301 52 S C 1.118 175.751 174.600 0.055 0.000 1.092 52 S CA 0.747 58.979 58.200 0.053 0.000 1.048 52 S CB 1.710 64.938 63.200 0.047 0.000 1.053 52 S HN 1.364 nan 8.310 nan 0.000 0.501 53 S N 2.207 117.925 115.700 0.031 0.000 2.583 53 S HA 0.301 4.775 4.470 0.008 0.000 0.239 53 S C 0.145 174.747 174.600 0.004 0.000 0.966 53 S CA -0.569 57.645 58.200 0.024 0.000 0.973 53 S CB -0.183 63.027 63.200 0.017 0.000 0.794 53 S HN 0.689 nan 8.310 nan 0.000 0.463 54 E N 3.050 123.246 120.200 -0.005 0.000 2.425 54 E HA 0.229 4.584 4.350 0.008 0.000 0.258 54 E C -2.534 174.037 176.600 -0.047 0.000 1.151 54 E CA -1.980 54.402 56.400 -0.030 0.000 0.958 54 E CB -0.280 29.394 29.700 -0.042 0.000 0.968 54 E HN 0.193 nan 8.360 nan 0.000 0.451 55 P HA -0.072 nan 4.420 nan 0.000 0.261 55 P C -0.494 176.736 177.300 -0.116 0.000 1.173 55 P CA 0.368 63.424 63.100 -0.073 0.000 0.760 55 P CB 0.249 31.905 31.700 -0.073 0.000 0.783 56 C N 1.352 120.594 119.300 -0.097 0.000 3.332 56 C HA 0.956 5.420 4.460 0.008 0.000 0.329 56 C C -1.133 173.821 174.990 -0.060 0.000 1.434 56 C CA -1.026 57.905 59.018 -0.145 0.000 1.314 56 C CB 1.239 28.911 27.740 -0.113 0.000 1.664 56 C HN 0.654 nan 8.230 nan 0.000 0.457 57 A N 0.764 123.559 122.820 -0.042 0.000 2.520 57 A HA 0.826 5.150 4.320 0.008 0.000 0.298 57 A C -1.570 176.062 177.584 0.080 0.000 1.051 57 A CA -0.460 51.587 52.037 0.016 0.000 0.690 57 A CB 1.016 20.025 19.000 0.014 0.000 1.281 57 A HN 1.095 nan 8.150 nan 0.000 0.402 58 L N 1.430 122.698 121.223 0.074 0.000 2.325 58 L HA 0.595 4.940 4.340 0.008 0.000 0.281 58 L C -0.782 176.098 176.870 0.017 0.000 1.004 58 L CA -0.516 54.387 54.840 0.106 0.000 0.823 58 L CB 1.594 43.721 42.059 0.114 0.000 1.236 58 L HN 0.775 nan 8.230 nan 0.000 0.415 59 C N 0.847 120.157 119.300 0.017 0.000 2.848 59 C HA 0.801 5.266 4.460 0.008 0.000 0.317 59 C C 0.049 174.998 174.990 -0.067 0.000 1.260 59 C CA -0.677 58.284 59.018 -0.096 0.000 1.656 59 C CB 2.181 29.894 27.740 -0.046 0.000 2.174 59 C HN 0.791 nan 8.230 nan 0.000 0.479 60 S N 0.834 116.476 115.700 -0.097 0.000 2.547 60 S HA 0.717 5.192 4.470 0.008 0.000 0.281 60 S C -1.366 173.288 174.600 0.089 0.000 1.118 60 S CA -0.382 57.823 58.200 0.008 0.000 0.947 60 S CB 1.546 64.850 63.200 0.173 0.000 1.053 60 S HN 0.593 nan 8.310 nan 0.000 0.482 61 L N 3.745 124.972 121.223 0.007 0.000 2.343 61 L HA 0.585 4.930 4.340 0.008 0.000 0.278 61 L C -1.462 175.456 176.870 0.080 0.000 0.996 61 L CA -0.186 54.745 54.840 0.153 0.000 0.831 61 L CB 0.725 42.855 42.059 0.117 0.000 1.232 61 L HN 0.715 nan 8.230 nan 0.000 0.413 62 H N 2.547 121.748 119.070 0.218 0.000 2.459 62 H HA 0.776 5.337 4.556 0.009 0.000 0.332 62 H C -0.641 174.752 175.328 0.109 0.000 1.094 62 H CA -0.230 55.941 56.048 0.204 0.000 1.224 62 H CB 1.778 31.629 29.762 0.147 0.000 1.449 62 H HN 0.586 nan 8.280 nan 0.000 0.484 63 S N 2.453 118.270 115.700 0.195 0.000 2.541 63 S HA 0.425 4.899 4.470 0.008 0.000 0.271 63 S C -0.897 173.739 174.600 0.059 0.000 1.133 63 S CA -0.814 57.435 58.200 0.082 0.000 0.876 63 S CB 0.754 63.979 63.200 0.042 0.000 1.105 63 S HN 0.564 nan 8.310 nan 0.000 0.470 64 I N 4.445 125.000 120.570 -0.025 0.000 2.311 64 I HA 0.462 4.637 4.170 0.008 0.000 0.297 64 I C 1.116 177.210 176.117 -0.039 0.000 1.131 64 I CA 0.513 61.788 61.300 -0.042 0.000 1.289 64 I CB -0.349 37.568 38.000 -0.140 0.000 1.446 64 I HN 1.013 nan 8.210 nan 0.000 0.524 65 G N 5.734 114.537 108.800 0.005 0.000 2.782 65 G HA2 -0.234 3.731 3.960 0.008 0.000 0.228 65 G HA3 -0.234 3.731 3.960 0.008 0.000 0.228 65 G C 0.283 175.199 174.900 0.028 0.000 1.372 65 G CA -0.599 44.504 45.100 0.006 0.000 0.862 65 G HN 0.630 nan 8.290 nan 0.000 0.547 66 K N -2.193 118.224 120.400 0.028 0.000 3.230 66 K HA -0.169 4.156 4.320 0.008 0.000 0.285 66 K C 0.369 177.048 176.600 0.132 0.000 1.196 66 K CA 1.643 57.970 56.287 0.066 0.000 0.838 66 K CB -1.618 30.938 32.500 0.095 0.000 1.262 66 K HN 0.864 nan 8.250 nan 0.000 0.492 67 I N 0.389 121.005 120.570 0.075 0.000 2.433 67 I HA 0.676 4.851 4.170 0.008 0.000 0.292 67 I C 0.919 177.022 176.117 -0.024 0.000 1.001 67 I CA -0.109 61.230 61.300 0.064 0.000 1.119 67 I CB 1.737 39.789 38.000 0.087 0.000 1.289 67 I HN 0.277 nan 8.210 nan 0.000 0.438 68 G N 2.967 111.707 108.800 -0.100 0.000 2.356 68 G HA2 0.406 4.371 3.960 0.008 0.000 0.294 68 G HA3 0.406 4.371 3.960 0.008 0.000 0.294 68 G C 0.399 175.203 174.900 -0.160 0.000 1.423 68 G CA -0.110 44.925 45.100 -0.108 0.000 0.806 68 G HN 0.709 nan 8.290 nan 0.000 0.527 69 G N 0.214 108.942 108.800 -0.120 0.000 2.586 69 G HA2 0.097 4.062 3.960 0.008 0.000 0.218 69 G HA3 0.097 4.062 3.960 0.008 0.000 0.218 69 G C 2.061 176.866 174.900 -0.158 0.000 1.216 69 G CA 2.851 47.879 45.100 -0.120 0.000 0.786 69 G HN 1.695 nan 8.290 nan 0.000 0.583 70 A N -0.103 122.626 122.820 -0.152 0.000 1.930 70 A HA -0.014 4.310 4.320 0.008 0.000 0.217 70 A C 2.377 179.805 177.584 -0.261 0.000 1.175 70 A CA 1.939 53.875 52.037 -0.167 0.000 0.627 70 A CB -0.404 18.516 19.000 -0.133 0.000 0.815 70 A HN 0.500 nan 8.150 nan 0.000 0.443 71 Q N -0.143 119.460 119.800 -0.328 0.000 2.084 71 Q HA -0.165 4.179 4.340 0.008 0.000 0.202 71 Q C 1.878 177.382 176.000 -0.827 0.000 0.978 71 Q CA 1.677 57.135 55.803 -0.575 0.000 0.844 71 Q CB -0.300 28.139 28.738 -0.499 0.000 0.898 71 Q HN 0.792 nan 8.270 nan 0.000 0.426 72 N N 0.252 118.600 118.700 -0.587 0.000 2.166 72 N HA -0.127 4.618 4.740 0.008 0.000 0.186 72 N C 1.736 177.004 175.510 -0.403 0.000 1.019 72 N CA 0.557 53.193 53.050 -0.691 0.000 0.856 72 N CB -0.020 38.027 38.487 -0.733 0.000 0.993 72 N HN 0.156 nan 8.380 nan 0.000 0.426 73 R N 0.433 120.773 120.500 -0.267 0.000 2.081 73 R HA -0.056 4.289 4.340 0.008 0.000 0.235 73 R C 2.431 178.660 176.300 -0.118 0.000 1.131 73 R CA 0.951 56.973 56.100 -0.131 0.000 0.960 73 R CB -0.362 29.874 30.300 -0.106 0.000 0.856 73 R HN 0.112 nan 8.270 nan 0.000 0.436 74 S N -0.101 115.466 115.700 -0.221 0.000 2.368 74 S HA -0.142 4.333 4.470 0.008 0.000 0.225 74 S C 1.714 176.271 174.600 -0.073 0.000 1.030 74 S CA 1.057 59.147 58.200 -0.184 0.000 0.999 74 S CB -0.169 62.859 63.200 -0.287 0.000 0.844 74 S HN 0.284 nan 8.310 nan 0.000 0.459 75 Y N 1.990 122.244 120.300 -0.076 0.000 2.224 75 Y HA 0.005 4.558 4.550 0.006 0.000 0.289 75 Y C 3.016 178.957 175.900 0.068 0.000 1.146 75 Y CA 0.821 58.911 58.100 -0.016 0.000 1.182 75 Y CB -1.165 37.303 38.460 0.014 0.000 0.983 75 Y HN 0.236 nan 8.280 nan 0.000 0.524 76 S N -0.254 115.600 115.700 0.258 0.000 2.368 76 S HA -0.192 4.283 4.470 0.008 0.000 0.224 76 S C 2.072 176.753 174.600 0.134 0.000 1.029 76 S CA 1.385 59.728 58.200 0.239 0.000 0.988 76 S CB -0.214 63.117 63.200 0.219 0.000 0.838 76 S HN 0.423 nan 8.310 nan 0.000 0.462 77 K N 0.863 121.312 120.400 0.083 0.000 2.026 77 K HA -0.117 4.208 4.320 0.008 0.000 0.208 77 K C 2.177 178.810 176.600 0.054 0.000 1.048 77 K CA 1.221 57.540 56.287 0.052 0.000 0.929 77 K CB -0.308 32.205 32.500 0.022 0.000 0.713 77 K HN 0.228 nan 8.250 nan 0.000 0.439 78 L N 1.391 122.649 121.223 0.058 0.000 1.994 78 L HA -0.155 4.190 4.340 0.008 0.000 0.208 78 L C 1.997 178.887 176.870 0.034 0.000 1.071 78 L CA 1.661 56.527 54.840 0.043 0.000 0.745 78 L CB -0.366 41.723 42.059 0.050 0.000 0.892 78 L HN 0.237 nan 8.230 nan 0.000 0.431 79 L N -1.745 119.500 121.223 0.036 0.000 2.109 79 L HA -0.194 4.151 4.340 0.008 0.000 0.207 79 L C 2.589 179.522 176.870 0.104 0.000 1.086 79 L CA 0.966 55.816 54.840 0.016 0.000 0.760 79 L CB -0.706 41.324 42.059 -0.049 0.000 0.910 79 L HN 0.372 nan 8.230 nan 0.000 0.437 80 C N 0.236 119.599 119.300 0.104 0.000 2.425 80 C HA -0.100 4.365 4.460 0.008 0.000 0.277 80 C C 2.906 177.939 174.990 0.071 0.000 1.280 80 C CA 0.937 60.009 59.018 0.090 0.000 1.744 80 C CB -1.475 26.310 27.740 0.074 0.000 1.989 80 C HN 0.704 nan 8.230 nan 0.000 0.491 81 G N 0.209 109.047 108.800 0.063 0.000 2.418 81 G HA2 -0.168 3.797 3.960 0.008 0.000 0.217 81 G HA3 -0.168 3.797 3.960 0.008 0.000 0.217 81 G C 1.566 176.510 174.900 0.073 0.000 1.158 81 G CA 0.598 45.729 45.100 0.053 0.000 0.771 81 G HN 0.521 nan 8.290 nan 0.000 0.545 82 L N -0.160 121.126 121.223 0.104 0.000 2.056 82 L HA 0.059 4.404 4.340 0.008 0.000 0.207 82 L C 2.876 179.876 176.870 0.216 0.000 1.078 82 L CA 0.441 55.385 54.840 0.174 0.000 0.749 82 L CB -0.294 41.881 42.059 0.193 0.000 0.901 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 L N -0.675 120.666 121.223 0.196 0.000 2.093 83 L HA -0.166 4.178 4.340 0.008 0.000 0.208 83 L C 2.827 179.719 176.870 0.036 0.000 1.085 83 L CA 1.020 55.948 54.840 0.146 0.000 0.755 83 L CB -0.688 41.460 42.059 0.147 0.000 0.904 83 L HN 0.234 nan 8.230 nan 0.000 0.435 84 A N -0.108 122.732 122.820 0.033 0.000 1.873 84 A HA -0.240 4.085 4.320 0.008 0.000 0.215 84 A C 2.283 179.862 177.584 -0.008 0.000 1.186 84 A CA 1.731 53.768 52.037 -0.001 0.000 0.616 84 A CB -0.471 18.530 19.000 0.003 0.000 0.823 84 A HN 0.444 nan 8.150 nan 0.000 0.442 85 E N -0.998 119.211 120.200 0.015 0.000 2.106 85 E HA -0.184 4.171 4.350 0.008 0.000 0.192 85 E C 2.042 178.633 176.600 -0.016 0.000 0.984 85 E CA 0.881 57.287 56.400 0.009 0.000 0.806 85 E CB 0.044 29.765 29.700 0.035 0.000 0.750 85 E HN 0.340 nan 8.360 nan 0.000 0.458 86 R N -0.389 120.090 120.500 -0.035 0.000 2.146 86 R HA 0.169 4.513 4.340 0.008 0.000 0.206 86 R C 2.026 178.178 176.300 -0.248 0.000 1.049 86 R CA 0.447 56.462 56.100 -0.142 0.000 1.029 86 R CB 0.048 30.227 30.300 -0.202 0.000 0.949 86 R HN 0.268 nan 8.270 nan 0.000 0.471 87 L N -0.012 121.080 121.223 -0.219 0.000 2.766 87 L HA 0.315 4.659 4.340 0.008 0.000 0.242 87 L C -0.001 176.800 176.870 -0.115 0.000 1.136 87 L CA -0.120 54.598 54.840 -0.203 0.000 0.933 87 L CB 0.282 42.213 42.059 -0.212 0.000 1.241 87 L HN 0.058 nan 8.230 nan 0.000 0.522 88 R N 0.615 121.064 120.500 -0.085 0.000 3.531 88 R HA -0.140 4.205 4.340 0.008 0.000 0.280 88 R C -0.371 175.890 176.300 -0.066 0.000 1.130 88 R CA 0.467 56.529 56.100 -0.064 0.000 0.757 88 R CB -2.130 28.133 30.300 -0.061 0.000 1.218 88 R HN 0.286 nan 8.270 nan 0.000 0.454 89 I N 0.389 120.920 120.570 -0.065 0.000 2.331 89 I HA 0.113 4.288 4.170 0.008 0.000 0.292 89 I C 1.053 177.120 176.117 -0.082 0.000 0.998 89 I CA -0.358 60.894 61.300 -0.080 0.000 1.267 89 I CB 1.776 39.730 38.000 -0.076 0.000 1.386 89 I HN 0.036 nan 8.210 nan 0.000 0.476 90 S N 7.179 122.813 115.700 -0.111 0.000 2.537 90 S HA 0.146 4.621 4.470 0.008 0.000 0.286 90 S C -1.452 173.069 174.600 -0.131 0.000 1.299 90 S CA -1.008 57.125 58.200 -0.110 0.000 1.067 90 S CB 0.807 63.931 63.200 -0.127 0.000 0.864 90 S HN 0.373 nan 8.310 nan 0.000 0.494 91 P HA -0.113 nan 4.420 nan 0.000 0.219 91 P C 0.615 177.856 177.300 -0.100 0.000 1.146 91 P CA 1.046 64.110 63.100 -0.060 0.000 0.808 91 P CB -0.046 31.645 31.700 -0.015 0.000 0.779 92 D N -1.542 118.779 120.400 -0.132 0.000 2.336 92 D HA -0.069 4.576 4.640 0.008 0.000 0.229 92 D C 0.914 176.963 176.300 -0.419 0.000 1.061 92 D CA 0.327 54.234 54.000 -0.154 0.000 0.875 92 D CB -0.519 40.233 40.800 -0.080 0.000 0.904 92 D HN 0.161 nan 8.370 nan 0.000 0.525 93 R N -0.003 120.136 120.500 -0.602 0.000 2.700 93 R HA 0.323 4.667 4.340 0.008 0.000 0.399 93 R C -0.883 174.847 176.300 -0.950 0.000 1.115 93 R CA -0.260 55.060 56.100 -1.301 0.000 1.058 93 R CB 1.481 31.250 30.300 -0.885 0.000 1.389 93 R HN -0.013 nan 8.270 nan 0.000 0.582 94 V N 1.364 120.985 119.914 -0.488 0.000 2.540 94 V HA 0.384 4.508 4.120 0.008 0.000 0.302 94 V C -0.987 175.132 176.094 0.041 0.000 1.035 94 V CA -0.875 61.341 62.300 -0.140 0.000 0.873 94 V CB 1.701 33.511 31.823 -0.021 0.000 0.992 94 V HN 0.089 nan 8.190 nan 0.000 0.428 95 Y N 4.393 124.835 120.300 0.236 0.000 2.377 95 Y HA 0.685 5.246 4.550 0.018 0.000 0.339 95 Y C 0.084 176.016 175.900 0.053 0.000 1.011 95 Y CA -1.655 56.539 58.100 0.157 0.000 1.093 95 Y CB 1.818 40.363 38.460 0.142 0.000 1.201 95 Y HN 0.429 nan 8.280 nan 0.000 0.455 96 I N 3.975 124.640 120.570 0.158 0.000 2.439 96 I HA 0.283 4.457 4.170 0.008 0.000 0.285 96 I C -0.766 175.144 176.117 -0.346 0.000 1.021 96 I CA -0.807 60.430 61.300 -0.105 0.000 1.091 96 I CB 1.228 39.121 38.000 -0.178 0.000 1.242 96 I HN 0.489 nan 8.210 nan 0.000 0.439 97 N N 5.768 124.267 118.700 -0.335 0.000 2.422 97 N HA 0.289 5.033 4.740 0.008 0.000 0.264 97 N C -1.141 173.897 175.510 -0.787 0.000 1.063 97 N CA -0.131 52.633 53.050 -0.478 0.000 0.959 97 N CB 0.924 39.225 38.487 -0.311 0.000 1.087 97 N HN 0.326 nan 8.380 nan 0.000 0.483 98 Y N 1.846 121.845 120.300 -0.501 0.000 2.330 98 Y HA 0.324 4.877 4.550 0.005 0.000 0.336 98 Y C -0.427 175.068 175.900 -0.675 0.000 1.036 98 Y CA -0.467 57.387 58.100 -0.409 0.000 1.125 98 Y CB 0.822 39.197 38.460 -0.142 0.000 1.194 98 Y HN 0.365 nan 8.280 nan 0.000 0.469 99 Y N 1.324 121.622 120.300 -0.003 0.000 2.338 99 Y HA 0.226 4.781 4.550 0.009 0.000 0.333 99 Y C -0.453 175.486 175.900 0.064 0.000 0.968 99 Y CA -1.539 56.552 58.100 -0.015 0.000 1.123 99 Y CB 1.338 39.712 38.460 -0.144 0.000 1.165 99 Y HN 0.495 nan 8.280 nan 0.000 0.452 100 D N 4.401 124.918 120.400 0.194 0.000 2.393 100 D HA 0.185 4.830 4.640 0.008 0.000 0.232 100 D C -0.519 175.875 176.300 0.156 0.000 1.192 100 D CA -0.107 53.979 54.000 0.144 0.000 0.882 100 D CB 0.512 41.368 40.800 0.092 0.000 1.038 100 D HN 0.313 nan 8.370 nan 0.000 0.499 101 M N 2.502 122.197 119.600 0.158 0.000 2.249 101 M HA 0.211 4.695 4.480 0.008 0.000 0.351 101 M C 0.409 176.765 176.300 0.093 0.000 1.180 101 M CA -0.667 54.719 55.300 0.142 0.000 1.127 101 M CB 0.501 33.195 32.600 0.157 0.000 1.546 101 M HN 0.257 nan 8.290 nan 0.000 0.461 102 N N 0.757 119.509 118.700 0.087 0.000 2.530 102 N HA 0.340 5.085 4.740 0.008 0.000 0.273 102 N C 0.893 176.456 175.510 0.088 0.000 1.173 102 N CA 0.166 53.259 53.050 0.072 0.000 0.967 102 N CB 1.172 39.698 38.487 0.066 0.000 1.109 102 N HN 0.715 nan 8.380 nan 0.000 0.453 103 A N 3.079 125.950 122.820 0.084 0.000 1.978 103 A HA -0.126 4.199 4.320 0.008 0.000 0.220 103 A C 1.980 179.662 177.584 0.164 0.000 1.170 103 A CA 1.872 53.991 52.037 0.137 0.000 0.636 103 A CB -1.100 17.968 19.000 0.113 0.000 0.810 103 A HN 0.782 nan 8.150 nan 0.000 0.448 104 A N -0.350 122.535 122.820 0.107 0.000 2.119 104 A HA -0.081 4.244 4.320 0.008 0.000 0.217 104 A C 1.471 179.102 177.584 0.078 0.000 1.153 104 A CA 1.283 53.371 52.037 0.085 0.000 0.692 104 A CB -0.567 18.471 19.000 0.064 0.000 0.799 104 A HN 0.714 nan 8.150 nan 0.000 0.458 105 N N -0.890 117.863 118.700 0.090 0.000 2.214 105 N HA 0.252 4.996 4.740 0.008 0.000 0.214 105 N C -1.099 174.466 175.510 0.091 0.000 1.132 105 N CA -0.182 52.913 53.050 0.075 0.000 0.856 105 N CB 1.176 39.703 38.487 0.065 0.000 1.020 105 N HN 0.137 nan 8.380 nan 0.000 0.509 106 V N 1.020 121.021 119.914 0.145 0.000 2.376 106 V HA 0.486 4.610 4.120 0.008 0.000 0.287 106 V C 0.524 176.710 176.094 0.153 0.000 1.015 106 V CA -0.975 61.440 62.300 0.192 0.000 0.834 106 V CB 1.249 33.269 31.823 0.329 0.000 1.001 106 V HN 0.113 nan 8.190 nan 0.000 0.428 107 G N 3.219 112.072 108.800 0.089 0.000 2.420 107 G HA2 0.525 4.490 3.960 0.008 0.000 0.284 107 G HA3 0.525 4.490 3.960 0.008 0.000 0.284 107 G C -1.482 173.479 174.900 0.102 0.000 1.177 107 G CA -0.311 44.807 45.100 0.031 0.000 0.841 107 G HN 0.809 nan 8.290 nan 0.000 0.527 108 W N 1.919 123.072 121.300 -0.244 0.000 3.707 108 W HA 0.399 5.064 4.660 0.008 0.000 0.294 108 W C -0.057 176.349 176.519 -0.188 0.000 1.248 108 W CA -0.874 56.349 57.345 -0.202 0.000 1.217 108 W CB 0.545 29.821 29.460 -0.306 0.000 1.306 108 W HN 0.819 nan 8.180 nan 0.000 0.532 109 N N 5.129 123.290 118.700 -0.898 0.000 2.725 109 N HA -0.305 4.440 4.740 0.008 0.000 0.251 109 N C 0.205 175.422 175.510 -0.488 0.000 1.031 109 N CA 1.323 53.789 53.050 -0.972 0.000 0.720 109 N CB -0.710 36.673 38.487 -1.840 0.000 0.930 109 N HN 0.750 nan 8.380 nan 0.000 0.543 110 N N -1.975 116.544 118.700 -0.301 0.000 2.936 110 N HA -0.177 4.568 4.740 0.008 0.000 0.236 110 N C -0.327 175.101 175.510 -0.137 0.000 0.930 110 N CA 1.492 54.432 53.050 -0.183 0.000 0.966 110 N CB -1.190 37.197 38.487 -0.167 0.000 1.090 110 N HN 0.592 nan 8.380 nan 0.000 0.592 111 S N -1.872 113.736 115.700 -0.152 0.000 3.341 111 S HA 0.748 5.222 4.470 0.008 0.000 0.326 111 S C -0.330 174.202 174.600 -0.113 0.000 1.178 111 S CA 0.433 58.572 58.200 -0.102 0.000 1.002 111 S CB 1.342 64.492 63.200 -0.084 0.000 1.385 111 S HN 0.380 nan 8.310 nan 0.000 0.710 112 T N -1.086 113.402 114.554 -0.109 0.000 2.724 112 T HA 0.639 4.994 4.350 0.008 0.000 0.274 112 T C -0.334 174.226 174.700 -0.233 0.000 0.984 112 T CA -0.375 61.635 62.100 -0.149 0.000 1.024 112 T CB 0.229 69.087 68.868 -0.017 0.000 1.320 112 T HN 0.315 nan 8.240 nan 0.000 0.555 113 F N 0.868 120.871 119.950 0.089 0.000 2.732 113 F HA 0.554 5.086 4.527 0.008 0.000 0.303 113 F C 1.506 177.314 175.800 0.014 0.000 1.110 113 F CA -0.605 57.422 58.000 0.045 0.000 1.355 113 F CB -0.168 38.821 39.000 -0.017 0.000 1.081 113 F HN 0.712 nan 8.300 nan 0.000 0.565 114 A N 1.000 123.893 122.820 0.122 0.000 2.506 114 A HA 0.542 4.867 4.320 0.008 0.000 0.320 114 A C 0.520 178.100 177.584 -0.006 0.000 1.424 114 A CA -0.169 51.904 52.037 0.059 0.000 1.044 114 A CB -0.444 18.589 19.000 0.054 0.000 1.140 114 A HN 0.468 nan 8.150 nan 0.000 0.538 115 L N 0.972 122.178 121.223 -0.027 0.000 2.808 115 L HA 0.210 4.554 4.340 0.008 0.000 0.246 115 L C 1.180 177.941 176.870 -0.182 0.000 1.153 115 L CA 0.136 54.936 54.840 -0.067 0.000 0.956 115 L CB 0.270 42.335 42.059 0.009 0.000 1.270 115 L HN 0.537 nan 8.230 nan 0.000 0.528 116 E N -1.118 118.917 120.200 -0.275 0.000 2.307 116 E HA 0.153 4.508 4.350 0.008 0.000 0.195 116 E C 0.032 176.168 176.600 -0.774 0.000 0.975 116 E CA 0.639 56.737 56.400 -0.504 0.000 0.878 116 E CB 0.423 29.762 29.700 -0.602 0.000 0.845 116 E HN 0.261 nan 8.360 nan 0.000 0.488 117 H N -1.220 117.681 119.070 -0.282 0.000 2.928 117 H HA 0.470 5.031 4.556 0.008 0.000 0.371 117 H C -0.594 174.457 175.328 -0.462 0.000 1.186 117 H CA -0.630 55.258 56.048 -0.267 0.000 1.134 117 H CB 1.278 30.981 29.762 -0.100 0.000 1.824 117 H HN 0.033 nan 8.280 nan 0.000 0.554 118 H N 0.000 119.158 119.070 0.147 0.000 2.539 118 H HA 0.000 4.561 4.556 0.008 0.000 0.296 118 H CA 0.000 56.095 56.048 0.079 0.000 1.023 118 H CB 0.000 29.793 29.762 0.051 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496