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 3l5r_1_C 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 0.000 177.344 177.300 0.073 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 2 M N 2.093 121.775 119.600 0.136 0.000 2.204 2 M HA 0.627 5.104 4.480 -0.004 0.000 0.293 2 M C -2.008 174.458 176.300 0.277 0.000 0.994 2 M CA -0.641 54.760 55.300 0.167 0.000 0.925 2 M CB 1.474 34.138 32.600 0.107 0.000 1.577 2 M HN 0.397 nan 8.290 nan 0.000 0.439 3 F N 6.923 126.912 119.950 0.065 0.000 2.449 3 F HA 0.646 5.170 4.527 -0.004 0.000 0.342 3 F C -1.510 174.331 175.800 0.068 0.000 1.127 3 F CA -1.001 57.028 58.000 0.049 0.000 0.975 3 F CB 0.963 39.955 39.000 -0.013 0.000 1.146 3 F HN 0.370 nan 8.300 nan 0.000 0.444 4 I N 7.227 127.487 120.570 -0.518 0.000 2.433 4 I HA 0.424 4.591 4.170 -0.004 0.000 0.292 4 I C -0.813 174.855 176.117 -0.747 0.000 1.001 4 I CA -1.043 59.971 61.300 -0.476 0.000 1.119 4 I CB 1.397 39.277 38.000 -0.200 0.000 1.289 4 I HN 0.242 nan 8.210 nan 0.000 0.438 5 V N 6.366 125.946 119.914 -0.557 0.000 2.378 5 V HA 0.429 4.547 4.120 -0.004 0.000 0.288 5 V C -0.057 175.911 176.094 -0.210 0.000 1.016 5 V CA -0.752 61.336 62.300 -0.353 0.000 0.840 5 V CB 1.666 33.397 31.823 -0.154 0.000 0.994 5 V HN 0.649 nan 8.190 nan 0.000 0.431 6 N N 2.699 121.312 118.700 -0.145 0.000 2.417 6 N HA 0.573 5.310 4.740 -0.004 0.000 0.274 6 N C -0.565 174.922 175.510 -0.037 0.000 0.987 6 N CA -0.162 52.830 53.050 -0.096 0.000 0.912 6 N CB 2.458 40.898 38.487 -0.078 0.000 1.177 6 N HN 0.691 nan 8.380 nan 0.000 0.490 7 T N 0.084 114.621 114.554 -0.029 0.000 2.868 7 T HA 0.199 4.547 4.350 -0.004 0.000 0.306 7 T C 0.239 174.931 174.700 -0.013 0.000 1.224 7 T CA -0.687 61.405 62.100 -0.013 0.000 1.012 7 T CB 0.823 69.681 68.868 -0.016 0.000 1.221 7 T HN 0.558 nan 8.240 nan 0.000 0.499 8 N N 1.837 120.532 118.700 -0.009 0.000 2.336 8 N HA 0.073 4.811 4.740 -0.004 0.000 0.189 8 N C 0.388 175.886 175.510 -0.019 0.000 1.113 8 N CA -0.032 53.012 53.050 -0.009 0.000 0.858 8 N CB -0.315 38.172 38.487 -0.000 0.000 0.970 8 N HN 0.314 nan 8.380 nan 0.000 0.471 9 V N 3.308 123.204 119.914 -0.029 0.000 2.673 9 V HA 0.113 4.230 4.120 -0.004 0.000 0.303 9 V C -1.758 174.314 176.094 -0.037 0.000 1.046 9 V CA -1.042 61.233 62.300 -0.041 0.000 1.126 9 V CB 0.564 32.350 31.823 -0.063 0.000 0.934 9 V HN 0.222 nan 8.190 nan 0.000 0.487 10 P HA 0.085 nan 4.420 nan 0.000 0.269 10 P C 0.385 177.667 177.300 -0.030 0.000 1.215 10 P CA -0.384 62.700 63.100 -0.026 0.000 0.780 10 P CB 0.763 32.449 31.700 -0.023 0.000 0.898 11 R N 3.372 123.862 120.500 -0.017 0.000 2.105 11 R HA -0.154 4.184 4.340 -0.004 0.000 0.239 11 R C 2.023 178.312 176.300 -0.017 0.000 1.135 11 R CA 2.329 58.423 56.100 -0.011 0.000 0.967 11 R CB -1.713 28.588 30.300 0.003 0.000 0.861 11 R HN 0.536 nan 8.270 nan 0.000 0.442 12 A N -0.900 121.908 122.820 -0.019 0.000 2.119 12 A HA 0.009 4.327 4.320 -0.004 0.000 0.217 12 A C 1.856 179.419 177.584 -0.035 0.000 1.153 12 A CA 1.417 53.443 52.037 -0.019 0.000 0.692 12 A CB -0.252 18.739 19.000 -0.015 0.000 0.799 12 A HN 0.376 nan 8.150 nan 0.000 0.458 13 S N -0.567 115.103 115.700 -0.051 0.000 2.593 13 S HA 0.143 4.611 4.470 -0.004 0.000 0.217 13 S C 0.371 174.896 174.600 -0.125 0.000 0.966 13 S CA -0.097 58.058 58.200 -0.076 0.000 0.914 13 S CB 0.036 63.191 63.200 -0.075 0.000 0.776 13 S HN 0.218 nan 8.310 nan 0.000 0.523 14 V N 5.503 125.346 119.914 -0.118 0.000 2.389 14 V HA 0.222 4.339 4.120 -0.004 0.000 0.264 14 V C -1.998 174.034 176.094 -0.103 0.000 1.049 14 V CA -1.986 60.206 62.300 -0.180 0.000 0.932 14 V CB 0.272 32.039 31.823 -0.092 0.000 1.011 14 V HN 0.204 nan 8.190 nan 0.000 0.475 15 P HA 0.147 nan 4.420 nan 0.000 0.271 15 P C -0.485 176.854 177.300 0.065 0.000 1.218 15 P CA -0.437 62.650 63.100 -0.022 0.000 0.780 15 P CB 0.672 32.359 31.700 -0.021 0.000 0.901 16 D N 1.282 121.717 120.400 0.058 0.000 2.488 16 D HA 0.209 4.846 4.640 -0.004 0.000 0.238 16 D C 1.634 177.996 176.300 0.103 0.000 1.138 16 D CA 1.567 55.613 54.000 0.076 0.000 0.873 16 D CB -0.043 40.786 40.800 0.049 0.000 1.183 16 D HN 0.727 nan 8.370 nan 0.000 0.458 17 G N 1.647 110.516 108.800 0.116 0.000 2.175 17 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.244 17 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.244 17 G C 0.777 175.775 174.900 0.163 0.000 0.982 17 G CA 0.201 45.367 45.100 0.110 0.000 0.641 17 G HN 0.467 nan 8.290 nan 0.000 0.527 18 F N 1.107 121.079 119.950 0.036 0.000 2.146 18 F HA 0.198 4.723 4.527 -0.004 0.000 0.298 18 F C 2.494 178.331 175.800 0.062 0.000 1.096 18 F CA 1.980 60.008 58.000 0.047 0.000 1.275 18 F CB -0.342 38.688 39.000 0.049 0.000 1.008 18 F HN 0.204 nan 8.300 nan 0.000 0.480 19 L N -0.953 120.287 121.223 0.028 0.000 2.083 19 L HA -0.217 4.120 4.340 -0.004 0.000 0.209 19 L C 2.478 179.311 176.870 -0.061 0.000 1.083 19 L CA 1.433 56.239 54.840 -0.058 0.000 0.752 19 L CB -0.922 41.160 42.059 0.039 0.000 0.899 19 L HN 0.068 nan 8.230 nan 0.000 0.433 20 S N -0.612 115.080 115.700 -0.013 0.000 2.383 20 S HA -0.210 4.257 4.470 -0.004 0.000 0.227 20 S C 1.859 176.438 174.600 -0.034 0.000 1.026 20 S CA 1.237 59.430 58.200 -0.012 0.000 0.981 20 S CB -0.094 63.114 63.200 0.013 0.000 0.818 20 S HN 0.422 nan 8.310 nan 0.000 0.472 21 E N 1.091 121.266 120.200 -0.041 0.000 2.072 21 E HA -0.098 4.249 4.350 -0.004 0.000 0.191 21 E C 1.934 178.466 176.600 -0.113 0.000 0.985 21 E CA 0.781 57.152 56.400 -0.048 0.000 0.801 21 E CB -0.141 29.561 29.700 0.003 0.000 0.750 21 E HN 0.412 nan 8.360 nan 0.000 0.452 22 L N 0.413 121.504 121.223 -0.220 0.000 2.046 22 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 22 L C 2.646 179.434 176.870 -0.135 0.000 1.077 22 L CA 1.567 56.267 54.840 -0.233 0.000 0.747 22 L CB -0.577 41.307 42.059 -0.292 0.000 0.896 22 L HN 0.222 nan 8.230 nan 0.000 0.432 23 T N -1.156 113.346 114.554 -0.088 0.000 2.684 23 T HA -0.203 4.144 4.350 -0.004 0.000 0.267 23 T C 1.936 176.607 174.700 -0.048 0.000 1.036 23 T CA 1.146 63.216 62.100 -0.049 0.000 1.148 23 T CB -0.128 68.724 68.868 -0.026 0.000 0.863 23 T HN 0.280 nan 8.240 nan 0.000 0.436 24 Q N 0.806 120.579 119.800 -0.044 0.000 2.046 24 Q HA -0.034 4.303 4.340 -0.004 0.000 0.200 24 Q C 2.570 178.547 176.000 -0.038 0.000 0.975 24 Q CA 1.164 56.949 55.803 -0.031 0.000 0.836 24 Q CB -0.414 28.312 28.738 -0.020 0.000 0.896 24 Q HN 0.510 nan 8.270 nan 0.000 0.428 25 Q N 0.217 119.983 119.800 -0.056 0.000 2.167 25 Q HA -0.020 4.318 4.340 -0.004 0.000 0.202 25 Q C 2.280 178.238 176.000 -0.071 0.000 0.970 25 Q CA 0.777 56.546 55.803 -0.057 0.000 0.855 25 Q CB -0.120 28.575 28.738 -0.072 0.000 0.911 25 Q HN 0.385 nan 8.270 nan 0.000 0.438 26 L N -0.210 120.949 121.223 -0.107 0.000 2.179 26 L HA -0.070 4.268 4.340 -0.004 0.000 0.208 26 L C 2.371 179.197 176.870 -0.073 0.000 1.096 26 L CA 0.744 55.505 54.840 -0.132 0.000 0.779 26 L CB -0.479 41.475 42.059 -0.174 0.000 0.922 26 L HN 0.097 nan 8.230 nan 0.000 0.443 27 A N -0.330 122.463 122.820 -0.046 0.000 1.877 27 A HA -0.292 4.025 4.320 -0.004 0.000 0.216 27 A C 2.229 179.807 177.584 -0.010 0.000 1.186 27 A CA 1.877 53.901 52.037 -0.022 0.000 0.620 27 A CB -0.571 18.422 19.000 -0.011 0.000 0.822 27 A HN 0.468 nan 8.150 nan 0.000 0.443 28 Q N -0.621 119.174 119.800 -0.009 0.000 2.084 28 Q HA -0.131 4.206 4.340 -0.004 0.000 0.202 28 Q C 2.142 178.155 176.000 0.022 0.000 0.978 28 Q CA 1.728 57.533 55.803 0.003 0.000 0.844 28 Q CB -0.329 28.409 28.738 -0.001 0.000 0.898 28 Q HN 0.604 nan 8.270 nan 0.000 0.426 29 A N 0.014 122.857 122.820 0.037 0.000 1.929 29 A HA -0.126 4.192 4.320 -0.004 0.000 0.216 29 A C 2.169 179.870 177.584 0.194 0.000 1.176 29 A CA 1.770 53.879 52.037 0.121 0.000 0.628 29 A CB -0.725 18.376 19.000 0.167 0.000 0.816 29 A HN 0.629 nan 8.150 nan 0.000 0.444 30 T N -5.017 109.601 114.554 0.106 0.000 3.057 30 T HA 0.388 4.735 4.350 -0.004 0.000 0.254 30 T C 1.564 176.291 174.700 0.046 0.000 1.094 30 T CA 1.165 63.327 62.100 0.103 0.000 1.088 30 T CB 0.157 69.017 68.868 -0.014 0.000 0.934 30 T HN 1.653 nan 8.240 nan 0.000 0.497 31 G N 1.771 110.584 108.800 0.021 0.000 2.205 31 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.261 31 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.261 31 G C 0.141 175.031 174.900 -0.017 0.000 0.980 31 G CA 0.159 45.260 45.100 0.001 0.000 0.632 31 G HN 0.632 nan 8.290 nan 0.000 0.533 32 K N 1.618 122.002 120.400 -0.026 0.000 2.295 32 K HA 0.369 4.687 4.320 -0.004 0.000 0.270 32 K C -2.225 174.374 176.600 -0.002 0.000 1.011 32 K CA -1.455 54.806 56.287 -0.044 0.000 0.953 32 K CB 0.932 33.391 32.500 -0.069 0.000 0.956 32 K HN 0.229 nan 8.250 nan 0.000 0.477 33 P HA 0.117 nan 4.420 nan 0.000 0.271 33 P C -2.186 175.161 177.300 0.078 0.000 1.218 33 P CA -1.473 61.670 63.100 0.072 0.000 0.780 33 P CB 0.209 31.985 31.700 0.126 0.000 0.901 34 P HA -0.180 nan 4.420 nan 0.000 0.217 34 P C 1.511 178.806 177.300 -0.007 0.000 1.148 34 P CA 1.641 64.747 63.100 0.011 0.000 0.828 34 P CB -0.091 31.609 31.700 0.001 0.000 0.783 35 Q N -2.245 117.536 119.800 -0.033 0.000 2.297 35 Q HA -0.153 4.185 4.340 -0.004 0.000 0.208 35 Q C 1.086 176.916 176.000 -0.285 0.000 0.981 35 Q CA 1.329 57.037 55.803 -0.159 0.000 0.876 35 Q CB -0.688 27.912 28.738 -0.231 0.000 0.921 35 Q HN 0.436 nan 8.270 nan 0.000 0.446 36 Y N -0.923 119.335 120.300 -0.070 0.000 2.485 36 Y HA 0.182 4.729 4.550 -0.005 0.000 0.260 36 Y C -0.018 175.827 175.900 -0.091 0.000 1.173 36 Y CA -0.526 57.498 58.100 -0.126 0.000 1.252 36 Y CB 0.822 39.154 38.460 -0.212 0.000 1.123 36 Y HN -0.025 nan 8.280 nan 0.000 0.524 37 I N 1.100 121.699 120.570 0.047 0.000 2.342 37 I HA 0.421 4.589 4.170 -0.004 0.000 0.291 37 I C 0.294 176.432 176.117 0.036 0.000 1.010 37 I CA -0.697 60.624 61.300 0.034 0.000 1.308 37 I CB 0.644 38.652 38.000 0.012 0.000 1.400 37 I HN -0.033 nan 8.210 nan 0.000 0.488 38 A N 7.109 129.964 122.820 0.058 0.000 2.342 38 A HA 0.802 5.120 4.320 -0.004 0.000 0.323 38 A C -0.492 177.152 177.584 0.100 0.000 1.125 38 A CA -0.500 51.576 52.037 0.065 0.000 0.785 38 A CB 1.674 20.712 19.000 0.065 0.000 1.221 38 A HN 0.592 nan 8.150 nan 0.000 0.463 39 V N 0.109 120.079 119.914 0.094 0.000 2.876 39 V HA 0.776 4.894 4.120 -0.004 0.000 0.312 39 V C -0.701 175.482 176.094 0.148 0.000 1.085 39 V CA -0.527 61.853 62.300 0.134 0.000 0.945 39 V CB 1.562 33.449 31.823 0.107 0.000 1.017 39 V HN 1.085 nan 8.190 nan 0.000 0.428 40 H N 1.925 120.991 119.070 -0.006 0.000 3.096 40 H HA 0.751 5.305 4.556 -0.004 0.000 0.335 40 H C -2.127 173.179 175.328 -0.035 0.000 0.990 40 H CA -0.580 55.458 56.048 -0.017 0.000 1.393 40 H CB 2.265 32.008 29.762 -0.031 0.000 1.742 40 H HN 0.724 nan 8.280 nan 0.000 0.501 41 V N 6.070 126.074 119.914 0.149 0.000 2.495 41 V HA 0.268 4.386 4.120 -0.004 0.000 0.298 41 V C -0.387 175.702 176.094 -0.009 0.000 1.031 41 V CA -0.729 61.594 62.300 0.038 0.000 0.871 41 V CB 1.715 33.662 31.823 0.206 0.000 0.988 41 V HN 0.537 nan 8.190 nan 0.000 0.432 42 V N 7.177 127.023 119.914 -0.115 0.000 2.289 42 V HA 0.375 4.492 4.120 -0.004 0.000 0.272 42 V C -2.153 173.917 176.094 -0.041 0.000 1.026 42 V CA -1.365 60.882 62.300 -0.089 0.000 0.807 42 V CB 1.349 33.061 31.823 -0.185 0.000 1.044 42 V HN 0.712 nan 8.190 nan 0.000 0.443 43 P HA 0.348 nan 4.420 nan 0.000 0.282 43 P C -0.191 177.104 177.300 -0.008 0.000 1.287 43 P CA -0.020 63.074 63.100 -0.010 0.000 0.792 43 P CB 0.756 32.453 31.700 -0.005 0.000 1.163 44 D N -2.750 117.644 120.400 -0.010 0.000 2.945 44 D HA -0.113 4.525 4.640 -0.004 0.000 0.225 44 D C -0.112 176.186 176.300 -0.003 0.000 1.158 44 D CA 1.045 55.041 54.000 -0.006 0.000 0.805 44 D CB -0.832 39.967 40.800 -0.001 0.000 1.098 44 D HN 0.393 nan 8.370 nan 0.000 0.426 45 Q N 0.016 119.813 119.800 -0.005 0.000 2.299 45 Q HA 0.387 4.725 4.340 -0.004 0.000 0.246 45 Q C 0.350 176.353 176.000 0.004 0.000 0.935 45 Q CA -0.612 55.190 55.803 -0.002 0.000 0.887 45 Q CB 1.271 30.005 28.738 -0.006 0.000 1.223 45 Q HN 0.244 nan 8.270 nan 0.000 0.439 46 L N 4.678 125.905 121.223 0.006 0.000 2.312 46 L HA 0.318 4.656 4.340 -0.004 0.000 0.287 46 L C -0.652 176.227 176.870 0.015 0.000 1.091 46 L CA 0.523 55.369 54.840 0.010 0.000 0.846 46 L CB -0.411 41.653 42.059 0.008 0.000 1.219 46 L HN 0.613 nan 8.230 nan 0.000 0.439 47 M N 3.650 123.263 119.600 0.022 0.000 2.644 47 M HA 0.952 5.429 4.480 -0.004 0.000 0.273 47 M C -1.268 175.060 176.300 0.046 0.000 1.253 47 M CA -0.798 54.522 55.300 0.034 0.000 0.852 47 M CB 1.942 34.568 32.600 0.043 0.000 1.708 47 M HN 0.349 nan 8.290 nan 0.000 0.471 48 A N 1.077 123.931 122.820 0.058 0.000 2.498 48 A HA 0.919 5.237 4.320 -0.004 0.000 0.298 48 A C -2.209 175.447 177.584 0.121 0.000 1.075 48 A CA -0.535 51.549 52.037 0.078 0.000 0.714 48 A CB 1.851 20.880 19.000 0.048 0.000 1.299 48 A HN 0.816 nan 8.150 nan 0.000 0.407 49 F N 1.310 121.248 119.950 -0.020 0.000 2.539 49 F HA 0.546 5.071 4.527 -0.004 0.000 0.328 49 F C 0.993 176.777 175.800 -0.026 0.000 1.148 49 F CA 0.292 58.270 58.000 -0.038 0.000 0.940 49 F CB 1.764 40.703 39.000 -0.102 0.000 1.194 49 F HN 1.478 nan 8.300 nan 0.000 0.438 50 G N 3.222 112.048 108.800 0.044 0.000 2.203 50 G HA2 0.020 3.977 3.960 -0.004 0.000 0.263 50 G HA3 0.020 3.977 3.960 -0.004 0.000 0.263 50 G C 1.127 176.071 174.900 0.074 0.000 1.012 50 G CA 0.726 45.881 45.100 0.092 0.000 0.749 50 G HN 2.223 nan 8.290 nan 0.000 0.512 51 G N -2.023 106.809 108.800 0.053 0.000 2.176 51 G HA2 0.061 4.019 3.960 -0.004 0.000 0.253 51 G HA3 0.061 4.019 3.960 -0.004 0.000 0.253 51 G C 0.505 175.435 174.900 0.049 0.000 0.979 51 G CA 1.404 46.528 45.100 0.041 0.000 0.641 51 G HN 2.260 nan 8.290 nan 0.000 0.530 52 S N -0.121 115.623 115.700 0.073 0.000 2.509 52 S HA 0.664 5.131 4.470 -0.004 0.000 0.297 52 S C 1.182 175.816 174.600 0.057 0.000 1.118 52 S CA 0.750 58.984 58.200 0.056 0.000 1.074 52 S CB 1.625 64.857 63.200 0.052 0.000 1.038 52 S HN 1.350 nan 8.310 nan 0.000 0.498 53 S N 2.590 118.310 115.700 0.033 0.000 2.614 53 S HA 0.283 4.751 4.470 -0.004 0.000 0.230 53 S C 0.200 174.806 174.600 0.009 0.000 0.952 53 S CA -0.539 57.676 58.200 0.025 0.000 0.949 53 S CB -0.414 62.797 63.200 0.017 0.000 0.786 53 S HN 0.800 nan 8.310 nan 0.000 0.478 54 E N 2.400 122.601 120.200 0.002 0.000 2.428 54 E HA 0.176 4.524 4.350 -0.004 0.000 0.257 54 E C -2.529 174.051 176.600 -0.033 0.000 1.197 54 E CA -1.885 54.502 56.400 -0.020 0.000 0.974 54 E CB -0.093 29.588 29.700 -0.032 0.000 0.976 54 E HN 0.206 nan 8.360 nan 0.000 0.463 55 P HA -0.080 nan 4.420 nan 0.000 0.262 55 P C -0.810 176.434 177.300 -0.092 0.000 1.182 55 P CA 0.238 63.303 63.100 -0.059 0.000 0.761 55 P CB 0.177 31.839 31.700 -0.063 0.000 0.795 56 C N 1.237 120.495 119.300 -0.071 0.000 3.318 56 C HA 0.949 5.407 4.460 -0.004 0.000 0.322 56 C C -1.105 173.865 174.990 -0.034 0.000 1.398 56 C CA -1.072 57.884 59.018 -0.102 0.000 1.339 56 C CB 1.244 28.957 27.740 -0.045 0.000 1.668 56 C HN 0.647 nan 8.230 nan 0.000 0.462 57 A N 0.905 123.715 122.820 -0.017 0.000 2.486 57 A HA 0.846 5.163 4.320 -0.004 0.000 0.300 57 A C -1.504 176.130 177.584 0.085 0.000 1.048 57 A CA -0.486 51.569 52.037 0.028 0.000 0.696 57 A CB 1.050 20.068 19.000 0.029 0.000 1.278 57 A HN 1.080 nan 8.150 nan 0.000 0.405 58 L N 1.491 122.761 121.223 0.077 0.000 2.349 58 L HA 0.587 4.925 4.340 -0.004 0.000 0.278 58 L C -0.823 176.062 176.870 0.024 0.000 0.996 58 L CA -0.497 54.409 54.840 0.110 0.000 0.825 58 L CB 1.568 43.697 42.059 0.117 0.000 1.243 58 L HN 0.781 nan 8.230 nan 0.000 0.412 59 C N 0.992 120.307 119.300 0.026 0.000 2.971 59 C HA 0.862 5.319 4.460 -0.004 0.000 0.310 59 C C 0.084 175.041 174.990 -0.055 0.000 1.285 59 C CA -0.789 58.180 59.018 -0.082 0.000 1.593 59 C CB 2.062 29.781 27.740 -0.035 0.000 2.076 59 C HN 0.855 nan 8.230 nan 0.000 0.472 60 S N 0.622 116.274 115.700 -0.080 0.000 2.549 60 S HA 0.822 5.289 4.470 -0.004 0.000 0.280 60 S C -1.480 173.189 174.600 0.114 0.000 1.109 60 S CA -0.587 57.627 58.200 0.025 0.000 0.905 60 S CB 1.584 64.914 63.200 0.217 0.000 1.081 60 S HN 0.758 nan 8.310 nan 0.000 0.477 61 L N 2.353 123.603 121.223 0.046 0.000 2.372 61 L HA 0.627 4.965 4.340 -0.004 0.000 0.274 61 L C -1.644 175.312 176.870 0.144 0.000 0.988 61 L CA -0.193 54.763 54.840 0.193 0.000 0.833 61 L CB 1.120 43.265 42.059 0.144 0.000 1.236 61 L HN 0.942 nan 8.230 nan 0.000 0.410 62 H N 2.506 121.703 119.070 0.212 0.000 2.459 62 H HA 0.805 5.360 4.556 -0.003 0.000 0.332 62 H C -0.623 174.769 175.328 0.107 0.000 1.094 62 H CA -0.248 55.918 56.048 0.196 0.000 1.224 62 H CB 1.818 31.654 29.762 0.123 0.000 1.449 62 H HN 0.582 nan 8.280 nan 0.000 0.484 63 S N 2.262 118.080 115.700 0.195 0.000 2.541 63 S HA 0.429 4.897 4.470 -0.004 0.000 0.271 63 S C -0.962 173.671 174.600 0.056 0.000 1.133 63 S CA -0.816 57.432 58.200 0.081 0.000 0.876 63 S CB 0.744 63.969 63.200 0.041 0.000 1.105 63 S HN 0.557 nan 8.310 nan 0.000 0.470 64 I N 4.388 124.941 120.570 -0.029 0.000 2.294 64 I HA 0.469 4.637 4.170 -0.004 0.000 0.295 64 I C 1.139 177.230 176.117 -0.044 0.000 1.098 64 I CA 0.452 61.723 61.300 -0.047 0.000 1.277 64 I CB -0.334 37.577 38.000 -0.148 0.000 1.434 64 I HN 1.011 nan 8.210 nan 0.000 0.498 65 G N 5.797 114.597 108.800 0.001 0.000 2.796 65 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.226 65 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.226 65 G C 0.307 175.223 174.900 0.026 0.000 1.381 65 G CA -0.567 44.535 45.100 0.003 0.000 0.867 65 G HN 0.634 nan 8.290 nan 0.000 0.552 66 K N -2.231 118.186 120.400 0.029 0.000 3.160 66 K HA -0.171 4.147 4.320 -0.004 0.000 0.280 66 K C 0.424 177.107 176.600 0.139 0.000 1.154 66 K CA 1.712 58.042 56.287 0.072 0.000 0.822 66 K CB -1.670 30.888 32.500 0.097 0.000 1.239 66 K HN 0.885 nan 8.250 nan 0.000 0.489 67 I N 0.142 120.759 120.570 0.080 0.000 2.509 67 I HA 0.714 4.882 4.170 -0.004 0.000 0.293 67 I C 0.970 177.077 176.117 -0.017 0.000 1.020 67 I CA -0.024 61.320 61.300 0.073 0.000 1.088 67 I CB 1.769 39.822 38.000 0.089 0.000 1.267 67 I HN 0.290 nan 8.210 nan 0.000 0.430 68 G N 2.936 111.683 108.800 -0.088 0.000 2.313 68 G HA2 0.369 4.326 3.960 -0.004 0.000 0.296 68 G HA3 0.369 4.326 3.960 -0.004 0.000 0.296 68 G C 0.370 175.176 174.900 -0.156 0.000 1.356 68 G CA -0.148 44.891 45.100 -0.102 0.000 0.833 68 G HN 0.748 nan 8.290 nan 0.000 0.552 69 G N 0.167 108.895 108.800 -0.120 0.000 2.628 69 G HA2 0.129 4.087 3.960 -0.004 0.000 0.217 69 G HA3 0.129 4.087 3.960 -0.004 0.000 0.217 69 G C 2.082 176.886 174.900 -0.160 0.000 1.240 69 G CA 3.142 48.169 45.100 -0.121 0.000 0.792 69 G HN 1.769 nan 8.290 nan 0.000 0.593 70 A N -0.062 122.665 122.820 -0.156 0.000 1.898 70 A HA -0.023 4.294 4.320 -0.004 0.000 0.216 70 A C 2.387 179.808 177.584 -0.272 0.000 1.181 70 A CA 1.958 53.891 52.037 -0.173 0.000 0.620 70 A CB -0.441 18.477 19.000 -0.138 0.000 0.819 70 A HN 0.505 nan 8.150 nan 0.000 0.442 71 Q N -0.233 119.361 119.800 -0.344 0.000 2.084 71 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 71 Q C 1.759 177.222 176.000 -0.896 0.000 0.978 71 Q CA 1.481 56.912 55.803 -0.621 0.000 0.844 71 Q CB -0.244 28.173 28.738 -0.534 0.000 0.898 71 Q HN 0.611 nan 8.270 nan 0.000 0.426 72 N N 0.558 118.900 118.700 -0.597 0.000 2.188 72 N HA -0.099 4.639 4.740 -0.004 0.000 0.184 72 N C 1.518 176.794 175.510 -0.391 0.000 1.018 72 N CA 0.970 53.624 53.050 -0.660 0.000 0.858 72 N CB -0.142 37.917 38.487 -0.714 0.000 0.989 72 N HN 0.190 nan 8.380 nan 0.000 0.426 73 R N 0.110 120.449 120.500 -0.268 0.000 2.081 73 R HA -0.029 4.308 4.340 -0.004 0.000 0.235 73 R C 2.268 178.495 176.300 -0.122 0.000 1.131 73 R CA 1.254 57.272 56.100 -0.136 0.000 0.960 73 R CB -0.394 29.838 30.300 -0.112 0.000 0.856 73 R HN 0.152 nan 8.270 nan 0.000 0.436 74 S N -0.207 115.359 115.700 -0.223 0.000 2.368 74 S HA -0.150 4.317 4.470 -0.004 0.000 0.225 74 S C 1.762 176.321 174.600 -0.068 0.000 1.030 74 S CA 1.073 59.165 58.200 -0.181 0.000 0.999 74 S CB -0.202 62.831 63.200 -0.278 0.000 0.844 74 S HN 0.283 nan 8.310 nan 0.000 0.459 75 Y N 2.121 122.377 120.300 -0.073 0.000 2.165 75 Y HA -0.042 4.506 4.550 -0.004 0.000 0.286 75 Y C 3.063 179.004 175.900 0.068 0.000 1.155 75 Y CA 0.963 59.055 58.100 -0.013 0.000 1.164 75 Y CB -1.243 37.223 38.460 0.010 0.000 0.978 75 Y HN 0.245 nan 8.280 nan 0.000 0.513 76 S N -0.314 115.542 115.700 0.260 0.000 2.368 76 S HA -0.192 4.276 4.470 -0.004 0.000 0.224 76 S C 2.060 176.742 174.600 0.137 0.000 1.029 76 S CA 1.379 59.726 58.200 0.244 0.000 0.988 76 S CB -0.222 63.113 63.200 0.225 0.000 0.838 76 S HN 0.428 nan 8.310 nan 0.000 0.462 77 K N 0.807 121.257 120.400 0.084 0.000 2.057 77 K HA -0.089 4.229 4.320 -0.004 0.000 0.207 77 K C 2.165 178.797 176.600 0.053 0.000 1.049 77 K CA 1.067 57.385 56.287 0.052 0.000 0.931 77 K CB -0.251 32.262 32.500 0.022 0.000 0.714 77 K HN 0.239 nan 8.250 nan 0.000 0.440 78 L N 1.411 122.670 121.223 0.060 0.000 1.994 78 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 78 L C 1.965 178.855 176.870 0.034 0.000 1.071 78 L CA 1.584 56.451 54.840 0.044 0.000 0.745 78 L CB -0.395 41.694 42.059 0.051 0.000 0.892 78 L HN 0.209 nan 8.230 nan 0.000 0.431 79 L N -1.523 119.724 121.223 0.040 0.000 2.072 79 L HA -0.224 4.113 4.340 -0.004 0.000 0.205 79 L C 2.612 179.542 176.870 0.100 0.000 1.079 79 L CA 1.167 56.020 54.840 0.022 0.000 0.752 79 L CB -0.733 41.322 42.059 -0.007 0.000 0.906 79 L HN 0.387 nan 8.230 nan 0.000 0.436 80 C N 0.129 119.490 119.300 0.102 0.000 2.429 80 C HA -0.109 4.349 4.460 -0.004 0.000 0.277 80 C C 2.918 177.948 174.990 0.067 0.000 1.262 80 C CA 0.901 59.970 59.018 0.085 0.000 1.733 80 C CB -1.530 26.251 27.740 0.069 0.000 2.010 80 C HN 0.708 nan 8.230 nan 0.000 0.483 81 G N 0.266 109.101 108.800 0.058 0.000 2.440 81 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.218 81 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.218 81 G C 1.570 176.511 174.900 0.068 0.000 1.154 81 G CA 0.659 45.788 45.100 0.049 0.000 0.767 81 G HN 0.530 nan 8.290 nan 0.000 0.552 82 L N -0.202 121.076 121.223 0.092 0.000 2.056 82 L HA 0.034 4.372 4.340 -0.004 0.000 0.207 82 L C 2.900 179.893 176.870 0.205 0.000 1.078 82 L CA 0.537 55.468 54.840 0.151 0.000 0.749 82 L CB -0.303 41.846 42.059 0.149 0.000 0.901 82 L HN 0.192 nan 8.230 nan 0.000 0.433 83 L N -0.763 120.572 121.223 0.186 0.000 2.093 83 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 83 L C 2.841 179.742 176.870 0.052 0.000 1.085 83 L CA 0.992 55.924 54.840 0.153 0.000 0.755 83 L CB -0.706 41.441 42.059 0.147 0.000 0.904 83 L HN 0.226 nan 8.230 nan 0.000 0.435 84 A N -0.091 122.753 122.820 0.041 0.000 1.873 84 A HA -0.247 4.071 4.320 -0.004 0.000 0.215 84 A C 2.278 179.864 177.584 0.004 0.000 1.186 84 A CA 1.799 53.840 52.037 0.007 0.000 0.616 84 A CB -0.485 18.518 19.000 0.005 0.000 0.823 84 A HN 0.446 nan 8.150 nan 0.000 0.442 85 E N -0.887 119.329 120.200 0.026 0.000 2.047 85 E HA -0.198 4.150 4.350 -0.004 0.000 0.191 85 E C 2.166 178.769 176.600 0.005 0.000 0.987 85 E CA 1.001 57.414 56.400 0.022 0.000 0.799 85 E CB 0.004 29.729 29.700 0.043 0.000 0.752 85 E HN 0.351 nan 8.360 nan 0.000 0.449 86 R N -0.288 120.217 120.500 0.008 0.000 2.128 86 R HA 0.125 4.463 4.340 -0.004 0.000 0.211 86 R C 2.122 178.314 176.300 -0.181 0.000 1.067 86 R CA 0.543 56.600 56.100 -0.070 0.000 1.010 86 R CB -0.046 30.226 30.300 -0.048 0.000 0.922 86 R HN 0.293 nan 8.270 nan 0.000 0.457 87 L N 0.057 121.183 121.223 -0.163 0.000 2.766 87 L HA 0.305 4.643 4.340 -0.004 0.000 0.242 87 L C -0.028 176.783 176.870 -0.098 0.000 1.136 87 L CA -0.142 54.592 54.840 -0.176 0.000 0.933 87 L CB 0.241 42.186 42.059 -0.191 0.000 1.241 87 L HN 0.064 nan 8.230 nan 0.000 0.522 88 R N 0.808 121.267 120.500 -0.068 0.000 3.423 88 R HA -0.135 4.203 4.340 -0.004 0.000 0.271 88 R C -0.481 175.785 176.300 -0.056 0.000 1.093 88 R CA 0.474 56.542 56.100 -0.053 0.000 0.730 88 R CB -2.153 28.115 30.300 -0.052 0.000 1.190 88 R HN 0.295 nan 8.270 nan 0.000 0.437 89 I N 0.366 120.904 120.570 -0.054 0.000 2.354 89 I HA 0.127 4.295 4.170 -0.004 0.000 0.292 89 I C 0.968 177.039 176.117 -0.076 0.000 0.989 89 I CA -0.466 60.792 61.300 -0.070 0.000 1.188 89 I CB 1.848 39.811 38.000 -0.062 0.000 1.342 89 I HN 0.061 nan 8.210 nan 0.000 0.457 90 S N 7.255 122.892 115.700 -0.106 0.000 2.549 90 S HA 0.159 4.627 4.470 -0.004 0.000 0.286 90 S C -1.468 173.050 174.600 -0.137 0.000 1.314 90 S CA -0.954 57.180 58.200 -0.111 0.000 1.062 90 S CB 0.850 63.974 63.200 -0.128 0.000 0.865 90 S HN 0.374 nan 8.310 nan 0.000 0.498 91 P HA -0.108 nan 4.420 nan 0.000 0.218 91 P C 0.631 177.859 177.300 -0.121 0.000 1.148 91 P CA 1.073 64.130 63.100 -0.072 0.000 0.822 91 P CB -0.050 31.635 31.700 -0.025 0.000 0.784 92 D N -1.511 118.794 120.400 -0.159 0.000 2.336 92 D HA -0.070 4.568 4.640 -0.004 0.000 0.229 92 D C 0.935 176.928 176.300 -0.511 0.000 1.061 92 D CA 0.338 54.222 54.000 -0.194 0.000 0.875 92 D CB -0.550 40.185 40.800 -0.107 0.000 0.904 92 D HN 0.161 nan 8.370 nan 0.000 0.525 93 R N 0.070 120.165 120.500 -0.674 0.000 2.700 93 R HA 0.339 4.677 4.340 -0.004 0.000 0.377 93 R C -0.840 174.900 176.300 -0.933 0.000 1.130 93 R CA -0.253 55.024 56.100 -1.372 0.000 1.055 93 R CB 1.375 31.151 30.300 -0.872 0.000 1.387 93 R HN -0.010 nan 8.270 nan 0.000 0.580 94 V N 1.250 120.854 119.914 -0.515 0.000 2.540 94 V HA 0.386 4.504 4.120 -0.004 0.000 0.302 94 V C -1.045 175.064 176.094 0.025 0.000 1.035 94 V CA -0.873 61.338 62.300 -0.149 0.000 0.873 94 V CB 1.825 33.630 31.823 -0.031 0.000 0.992 94 V HN 0.090 nan 8.190 nan 0.000 0.428 95 Y N 4.336 124.771 120.300 0.225 0.000 2.429 95 Y HA 0.702 5.250 4.550 -0.004 0.000 0.342 95 Y C 0.032 175.969 175.900 0.062 0.000 1.004 95 Y CA -1.635 56.562 58.100 0.161 0.000 1.075 95 Y CB 1.907 40.457 38.460 0.149 0.000 1.214 95 Y HN 0.419 nan 8.280 nan 0.000 0.455 96 I N 3.796 124.472 120.570 0.177 0.000 2.468 96 I HA 0.282 4.450 4.170 -0.004 0.000 0.285 96 I C -0.832 175.107 176.117 -0.296 0.000 1.039 96 I CA -0.799 60.452 61.300 -0.081 0.000 1.074 96 I CB 1.331 39.238 38.000 -0.154 0.000 1.228 96 I HN 0.491 nan 8.210 nan 0.000 0.436 97 N N 5.737 124.256 118.700 -0.302 0.000 2.444 97 N HA 0.313 5.051 4.740 -0.004 0.000 0.271 97 N C -1.190 173.902 175.510 -0.696 0.000 1.069 97 N CA -0.146 52.648 53.050 -0.426 0.000 0.965 97 N CB 1.015 39.334 38.487 -0.281 0.000 1.092 97 N HN 0.333 nan 8.380 nan 0.000 0.476 98 Y N 1.774 121.805 120.300 -0.448 0.000 2.342 98 Y HA 0.342 4.890 4.550 -0.004 0.000 0.334 98 Y C -0.447 175.078 175.900 -0.626 0.000 1.067 98 Y CA -0.516 57.367 58.100 -0.361 0.000 1.128 98 Y CB 0.913 39.302 38.460 -0.119 0.000 1.200 98 Y HN 0.368 nan 8.280 nan 0.000 0.464 99 Y N 1.289 121.570 120.300 -0.032 0.000 2.338 99 Y HA 0.230 4.779 4.550 -0.003 0.000 0.333 99 Y C -0.528 175.394 175.900 0.035 0.000 0.968 99 Y CA -1.468 56.596 58.100 -0.059 0.000 1.123 99 Y CB 1.407 39.716 38.460 -0.253 0.000 1.165 99 Y HN 0.495 nan 8.280 nan 0.000 0.452 100 D N 4.344 124.849 120.400 0.176 0.000 2.411 100 D HA 0.198 4.836 4.640 -0.004 0.000 0.225 100 D C -0.533 175.854 176.300 0.145 0.000 1.156 100 D CA -0.171 53.909 54.000 0.134 0.000 0.874 100 D CB 0.554 41.404 40.800 0.084 0.000 1.034 100 D HN 0.314 nan 8.370 nan 0.000 0.502 101 M N 2.533 122.222 119.600 0.149 0.000 2.249 101 M HA 0.203 4.681 4.480 -0.004 0.000 0.351 101 M C 0.424 176.778 176.300 0.089 0.000 1.180 101 M CA -0.596 54.786 55.300 0.137 0.000 1.127 101 M CB 0.399 33.090 32.600 0.152 0.000 1.546 101 M HN 0.282 nan 8.290 nan 0.000 0.461 102 N N 0.716 119.468 118.700 0.087 0.000 2.530 102 N HA 0.320 5.057 4.740 -0.004 0.000 0.273 102 N C 0.940 176.504 175.510 0.091 0.000 1.173 102 N CA 0.165 53.259 53.050 0.073 0.000 0.967 102 N CB 1.137 39.665 38.487 0.067 0.000 1.109 102 N HN 0.715 nan 8.380 nan 0.000 0.453 103 A N 3.150 126.022 122.820 0.087 0.000 1.940 103 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 103 A C 2.000 179.692 177.584 0.179 0.000 1.176 103 A CA 1.942 54.065 52.037 0.144 0.000 0.631 103 A CB -1.141 17.934 19.000 0.126 0.000 0.814 103 A HN 0.789 nan 8.150 nan 0.000 0.446 104 A N -0.465 122.427 122.820 0.120 0.000 2.119 104 A HA -0.077 4.241 4.320 -0.004 0.000 0.217 104 A C 1.449 179.089 177.584 0.094 0.000 1.153 104 A CA 1.236 53.332 52.037 0.099 0.000 0.692 104 A CB -0.598 18.445 19.000 0.072 0.000 0.799 104 A HN 0.717 nan 8.150 nan 0.000 0.458 105 N N -0.766 117.996 118.700 0.103 0.000 2.238 105 N HA 0.257 4.995 4.740 -0.004 0.000 0.222 105 N C -1.145 174.432 175.510 0.111 0.000 1.133 105 N CA -0.189 52.915 53.050 0.090 0.000 0.854 105 N CB 1.089 39.623 38.487 0.078 0.000 1.041 105 N HN 0.139 nan 8.380 nan 0.000 0.510 106 V N 0.871 120.885 119.914 0.168 0.000 2.407 106 V HA 0.483 4.601 4.120 -0.004 0.000 0.291 106 V C 0.518 176.725 176.094 0.187 0.000 1.018 106 V CA -0.997 61.435 62.300 0.220 0.000 0.842 106 V CB 1.357 33.401 31.823 0.367 0.000 0.996 106 V HN 0.110 nan 8.190 nan 0.000 0.426 107 G N 3.130 112.000 108.800 0.117 0.000 2.420 107 G HA2 0.527 4.484 3.960 -0.004 0.000 0.284 107 G HA3 0.527 4.484 3.960 -0.004 0.000 0.284 107 G C -1.470 173.503 174.900 0.122 0.000 1.177 107 G CA -0.289 44.846 45.100 0.059 0.000 0.841 107 G HN 0.845 nan 8.290 nan 0.000 0.527 108 W N 2.174 123.334 121.300 -0.232 0.000 3.818 108 W HA 0.396 5.055 4.660 -0.002 0.000 0.283 108 W C -0.115 176.284 176.519 -0.201 0.000 1.265 108 W CA -0.869 56.347 57.345 -0.215 0.000 1.226 108 W CB 0.506 29.748 29.460 -0.363 0.000 1.281 108 W HN 0.813 nan 8.180 nan 0.000 0.539 109 N N 5.299 123.507 118.700 -0.819 0.000 2.727 109 N HA -0.293 4.445 4.740 -0.004 0.000 0.251 109 N C 0.207 175.435 175.510 -0.469 0.000 1.040 109 N CA 1.355 53.855 53.050 -0.917 0.000 0.712 109 N CB -0.748 36.705 38.487 -1.724 0.000 0.912 109 N HN 0.799 nan 8.380 nan 0.000 0.545 110 N N -1.884 116.645 118.700 -0.284 0.000 2.900 110 N HA -0.184 4.553 4.740 -0.004 0.000 0.240 110 N C -0.259 175.171 175.510 -0.132 0.000 0.953 110 N CA 1.570 54.515 53.050 -0.174 0.000 0.950 110 N CB -1.129 37.261 38.487 -0.162 0.000 1.102 110 N HN 0.637 nan 8.380 nan 0.000 0.593 111 S N -1.823 113.788 115.700 -0.148 0.000 3.341 111 S HA 0.724 5.192 4.470 -0.004 0.000 0.326 111 S C -0.336 174.209 174.600 -0.090 0.000 1.178 111 S CA 0.397 58.543 58.200 -0.091 0.000 1.002 111 S CB 1.380 64.534 63.200 -0.076 0.000 1.385 111 S HN 0.359 nan 8.310 nan 0.000 0.710 112 T N -1.033 113.478 114.554 -0.072 0.000 2.807 112 T HA 0.634 4.982 4.350 -0.004 0.000 0.277 112 T C -0.171 174.441 174.700 -0.146 0.000 1.006 112 T CA -0.388 61.660 62.100 -0.087 0.000 1.006 112 T CB 0.265 69.148 68.868 0.025 0.000 1.274 112 T HN 0.320 nan 8.240 nan 0.000 0.569 113 F N 0.848 120.872 119.950 0.124 0.000 2.773 113 F HA 0.503 5.029 4.527 -0.002 0.000 0.304 113 F C 1.596 177.424 175.800 0.046 0.000 1.129 113 F CA -0.457 57.593 58.000 0.085 0.000 1.378 113 F CB -0.278 38.737 39.000 0.024 0.000 1.095 113 F HN 0.709 nan 8.300 nan 0.000 0.565 114 A N 0.904 123.816 122.820 0.154 0.000 2.621 114 A HA 0.516 4.834 4.320 -0.004 0.000 0.329 114 A C 0.601 178.201 177.584 0.028 0.000 1.458 114 A CA -0.187 51.904 52.037 0.090 0.000 1.052 114 A CB -0.504 18.543 19.000 0.077 0.000 1.142 114 A HN 0.460 nan 8.150 nan 0.000 0.523 115 L N 0.695 121.925 121.223 0.012 0.000 2.766 115 L HA 0.193 4.530 4.340 -0.004 0.000 0.242 115 L C 1.223 178.011 176.870 -0.136 0.000 1.136 115 L CA 0.169 54.995 54.840 -0.025 0.000 0.933 115 L CB 0.260 42.343 42.059 0.040 0.000 1.241 115 L HN 0.526 nan 8.230 nan 0.000 0.522 116 E N -1.178 118.893 120.200 -0.214 0.000 2.364 116 E HA 0.153 4.501 4.350 -0.004 0.000 0.196 116 E C -0.018 176.130 176.600 -0.754 0.000 0.990 116 E CA 0.579 56.719 56.400 -0.434 0.000 0.886 116 E CB 0.416 29.843 29.700 -0.455 0.000 0.866 116 E HN 0.260 nan 8.360 nan 0.000 0.493 117 H N -0.933 117.934 119.070 -0.338 0.000 2.961 117 H HA 0.411 4.964 4.556 -0.005 0.000 0.371 117 H C -0.278 174.705 175.328 -0.575 0.000 1.190 117 H CA -0.599 55.240 56.048 -0.348 0.000 1.138 117 H CB 1.416 31.098 29.762 -0.133 0.000 1.816 117 H HN 0.044 nan 8.280 nan 0.000 0.551 118 H N 0.000 119.161 119.070 0.151 0.000 2.539 118 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 118 H CA 0.000 56.097 56.048 0.082 0.000 1.023 118 H CB 0.000 29.793 29.762 0.052 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496