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 3l5v_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 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 2 M N 2.028 121.717 119.600 0.147 0.000 2.204 2 M HA 0.629 5.107 4.480 -0.004 0.000 0.293 2 M C -1.997 174.479 176.300 0.292 0.000 0.994 2 M CA -0.632 54.773 55.300 0.176 0.000 0.925 2 M CB 1.429 34.092 32.600 0.105 0.000 1.577 2 M HN 0.389 nan 8.290 nan 0.000 0.439 3 F N 6.855 126.849 119.950 0.074 0.000 2.467 3 F HA 0.663 5.187 4.527 -0.004 0.000 0.336 3 F C -1.512 174.332 175.800 0.074 0.000 1.123 3 F CA -0.996 57.038 58.000 0.057 0.000 0.964 3 F CB 1.008 40.004 39.000 -0.008 0.000 1.136 3 F HN 0.368 nan 8.300 nan 0.000 0.447 4 I N 7.234 127.485 120.570 -0.531 0.000 2.465 4 I HA 0.422 4.590 4.170 -0.004 0.000 0.291 4 I C -0.904 174.772 176.117 -0.735 0.000 1.014 4 I CA -0.986 60.036 61.300 -0.463 0.000 1.093 4 I CB 1.425 39.311 38.000 -0.190 0.000 1.267 4 I HN 0.236 nan 8.210 nan 0.000 0.431 5 V N 6.346 125.931 119.914 -0.548 0.000 2.409 5 V HA 0.421 4.538 4.120 -0.004 0.000 0.291 5 V C -0.045 175.922 176.094 -0.212 0.000 1.020 5 V CA -0.746 61.344 62.300 -0.349 0.000 0.848 5 V CB 1.758 33.484 31.823 -0.162 0.000 0.990 5 V HN 0.651 nan 8.190 nan 0.000 0.430 6 N N 2.672 121.284 118.700 -0.147 0.000 2.408 6 N HA 0.571 5.308 4.740 -0.004 0.000 0.280 6 N C -0.550 174.937 175.510 -0.039 0.000 1.002 6 N CA -0.155 52.837 53.050 -0.098 0.000 0.907 6 N CB 2.422 40.862 38.487 -0.078 0.000 1.161 6 N HN 0.682 nan 8.380 nan 0.000 0.488 7 T N 0.094 114.631 114.554 -0.028 0.000 2.868 7 T HA 0.199 4.547 4.350 -0.004 0.000 0.306 7 T C 0.229 174.923 174.700 -0.011 0.000 1.224 7 T CA -0.694 61.399 62.100 -0.012 0.000 1.012 7 T CB 0.800 69.662 68.868 -0.011 0.000 1.221 7 T HN 0.564 nan 8.240 nan 0.000 0.499 8 N N 1.868 120.564 118.700 -0.007 0.000 2.336 8 N HA 0.076 4.813 4.740 -0.004 0.000 0.189 8 N C 0.412 175.913 175.510 -0.015 0.000 1.113 8 N CA -0.035 53.011 53.050 -0.007 0.000 0.858 8 N CB -0.323 38.164 38.487 0.000 0.000 0.970 8 N HN 0.315 nan 8.380 nan 0.000 0.471 9 V N 2.288 122.187 119.914 -0.024 0.000 2.673 9 V HA 0.111 4.228 4.120 -0.004 0.000 0.303 9 V C -1.935 174.142 176.094 -0.029 0.000 1.046 9 V CA -0.952 61.328 62.300 -0.034 0.000 1.126 9 V CB 0.433 32.224 31.823 -0.053 0.000 0.934 9 V HN 0.135 nan 8.190 nan 0.000 0.487 10 P HA 0.123 nan 4.420 nan 0.000 0.269 10 P C 0.672 177.958 177.300 -0.022 0.000 1.209 10 P CA -0.209 62.878 63.100 -0.020 0.000 0.776 10 P CB 0.491 32.179 31.700 -0.020 0.000 0.876 11 R N 2.979 123.473 120.500 -0.010 0.000 2.105 11 R HA -0.196 4.141 4.340 -0.004 0.000 0.239 11 R C 1.721 178.016 176.300 -0.010 0.000 1.135 11 R CA 1.963 58.061 56.100 -0.003 0.000 0.967 11 R CB -0.824 29.482 30.300 0.010 0.000 0.861 11 R HN 0.536 nan 8.270 nan 0.000 0.442 12 A N -0.292 122.521 122.820 -0.012 0.000 2.121 12 A HA -0.045 4.272 4.320 -0.004 0.000 0.218 12 A C 1.872 179.438 177.584 -0.029 0.000 1.154 12 A CA 1.468 53.497 52.037 -0.014 0.000 0.679 12 A CB -0.089 18.904 19.000 -0.012 0.000 0.795 12 A HN 0.376 nan 8.150 nan 0.000 0.458 13 S N -0.690 114.984 115.700 -0.044 0.000 2.593 13 S HA 0.148 4.616 4.470 -0.004 0.000 0.217 13 S C 0.383 174.915 174.600 -0.113 0.000 0.966 13 S CA -0.093 58.066 58.200 -0.069 0.000 0.914 13 S CB 0.047 63.206 63.200 -0.069 0.000 0.776 13 S HN 0.224 nan 8.310 nan 0.000 0.523 14 V N 5.424 125.279 119.914 -0.100 0.000 2.389 14 V HA 0.228 4.346 4.120 -0.004 0.000 0.264 14 V C -2.028 174.014 176.094 -0.086 0.000 1.049 14 V CA -2.010 60.201 62.300 -0.148 0.000 0.932 14 V CB 0.307 32.100 31.823 -0.051 0.000 1.011 14 V HN 0.198 nan 8.190 nan 0.000 0.475 15 P HA 0.147 nan 4.420 nan 0.000 0.271 15 P C -0.471 176.869 177.300 0.066 0.000 1.216 15 P CA -0.423 62.662 63.100 -0.024 0.000 0.776 15 P CB 0.649 32.329 31.700 -0.034 0.000 0.881 16 D N 1.461 121.896 120.400 0.058 0.000 2.488 16 D HA 0.203 4.840 4.640 -0.004 0.000 0.238 16 D C 1.646 178.007 176.300 0.102 0.000 1.138 16 D CA 1.679 55.725 54.000 0.075 0.000 0.873 16 D CB -0.051 40.778 40.800 0.049 0.000 1.183 16 D HN 0.722 nan 8.370 nan 0.000 0.458 17 G N 1.673 110.542 108.800 0.115 0.000 2.176 17 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.253 17 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.253 17 G C 0.788 175.789 174.900 0.169 0.000 0.979 17 G CA 0.203 45.370 45.100 0.112 0.000 0.641 17 G HN 0.466 nan 8.290 nan 0.000 0.530 18 F N 1.070 121.042 119.950 0.036 0.000 2.146 18 F HA 0.224 4.749 4.527 -0.004 0.000 0.298 18 F C 2.472 178.309 175.800 0.061 0.000 1.096 18 F CA 1.864 59.892 58.000 0.047 0.000 1.275 18 F CB -0.337 38.692 39.000 0.049 0.000 1.008 18 F HN 0.205 nan 8.300 nan 0.000 0.480 19 L N -0.985 120.247 121.223 0.015 0.000 2.093 19 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 19 L C 2.473 179.302 176.870 -0.069 0.000 1.085 19 L CA 1.363 56.159 54.840 -0.073 0.000 0.755 19 L CB -0.894 41.181 42.059 0.027 0.000 0.904 19 L HN 0.051 nan 8.230 nan 0.000 0.435 20 S N -0.604 115.086 115.700 -0.017 0.000 2.387 20 S HA -0.205 4.263 4.470 -0.004 0.000 0.226 20 S C 1.869 176.450 174.600 -0.032 0.000 1.026 20 S CA 1.217 59.410 58.200 -0.012 0.000 0.972 20 S CB -0.071 63.138 63.200 0.015 0.000 0.814 20 S HN 0.429 nan 8.310 nan 0.000 0.477 21 E N 1.082 121.261 120.200 -0.035 0.000 2.072 21 E HA -0.095 4.253 4.350 -0.004 0.000 0.191 21 E C 1.933 178.470 176.600 -0.106 0.000 0.985 21 E CA 0.784 57.161 56.400 -0.038 0.000 0.801 21 E CB -0.141 29.574 29.700 0.024 0.000 0.750 21 E HN 0.407 nan 8.360 nan 0.000 0.452 22 L N 0.397 121.490 121.223 -0.217 0.000 2.046 22 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 22 L C 2.618 179.406 176.870 -0.136 0.000 1.077 22 L CA 1.534 56.233 54.840 -0.234 0.000 0.747 22 L CB -0.481 41.393 42.059 -0.308 0.000 0.896 22 L HN 0.232 nan 8.230 nan 0.000 0.432 23 T N -0.908 113.592 114.554 -0.090 0.000 2.708 23 T HA -0.226 4.122 4.350 -0.004 0.000 0.266 23 T C 1.885 176.556 174.700 -0.048 0.000 1.037 23 T CA 1.356 63.426 62.100 -0.050 0.000 1.146 23 T CB -0.165 68.687 68.868 -0.027 0.000 0.865 23 T HN 0.395 nan 8.240 nan 0.000 0.435 24 Q N 0.366 120.141 119.800 -0.042 0.000 2.079 24 Q HA -0.079 4.258 4.340 -0.004 0.000 0.200 24 Q C 2.677 178.655 176.000 -0.036 0.000 0.974 24 Q CA 0.886 56.671 55.803 -0.029 0.000 0.840 24 Q CB -0.110 28.617 28.738 -0.017 0.000 0.898 24 Q HN 0.414 nan 8.270 nan 0.000 0.430 25 Q N 0.461 120.229 119.800 -0.053 0.000 2.119 25 Q HA -0.057 4.281 4.340 -0.004 0.000 0.201 25 Q C 2.147 178.105 176.000 -0.071 0.000 0.972 25 Q CA 0.997 56.767 55.803 -0.054 0.000 0.847 25 Q CB -0.059 28.641 28.738 -0.063 0.000 0.903 25 Q HN 0.425 nan 8.270 nan 0.000 0.433 26 L N -0.128 121.029 121.223 -0.111 0.000 2.156 26 L HA -0.071 4.266 4.340 -0.004 0.000 0.208 26 L C 2.363 179.183 176.870 -0.084 0.000 1.095 26 L CA 0.780 55.535 54.840 -0.142 0.000 0.770 26 L CB -0.491 41.456 42.059 -0.187 0.000 0.914 26 L HN 0.094 nan 8.230 nan 0.000 0.439 27 A N -0.476 122.313 122.820 -0.052 0.000 1.902 27 A HA -0.282 4.036 4.320 -0.004 0.000 0.217 27 A C 2.246 179.821 177.584 -0.015 0.000 1.181 27 A CA 1.799 53.819 52.037 -0.027 0.000 0.623 27 A CB -0.513 18.479 19.000 -0.014 0.000 0.818 27 A HN 0.473 nan 8.150 nan 0.000 0.443 28 Q N -0.735 119.058 119.800 -0.012 0.000 2.079 28 Q HA -0.090 4.247 4.340 -0.004 0.000 0.200 28 Q C 2.156 178.168 176.000 0.020 0.000 0.974 28 Q CA 1.424 57.227 55.803 0.001 0.000 0.840 28 Q CB -0.276 28.461 28.738 -0.001 0.000 0.898 28 Q HN 0.612 nan 8.270 nan 0.000 0.430 29 A N 0.068 122.909 122.820 0.036 0.000 1.930 29 A HA -0.112 4.205 4.320 -0.004 0.000 0.215 29 A C 2.131 179.831 177.584 0.194 0.000 1.176 29 A CA 1.696 53.807 52.037 0.124 0.000 0.632 29 A CB -0.619 18.491 19.000 0.183 0.000 0.819 29 A HN 0.602 nan 8.150 nan 0.000 0.445 30 T N -4.957 109.654 114.554 0.096 0.000 3.051 30 T HA 0.387 4.734 4.350 -0.004 0.000 0.255 30 T C 1.541 176.264 174.700 0.038 0.000 1.085 30 T CA 1.177 63.330 62.100 0.089 0.000 1.109 30 T CB 0.139 68.986 68.868 -0.034 0.000 0.921 30 T HN 1.640 nan 8.240 nan 0.000 0.488 31 G N 1.644 110.453 108.800 0.014 0.000 2.179 31 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.260 31 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.260 31 G C 0.089 174.973 174.900 -0.026 0.000 0.977 31 G CA 0.080 45.176 45.100 -0.005 0.000 0.641 31 G HN 0.603 nan 8.290 nan 0.000 0.533 32 K N 1.410 121.789 120.400 -0.036 0.000 2.185 32 K HA 0.405 4.723 4.320 -0.004 0.000 0.271 32 K C -2.242 174.348 176.600 -0.016 0.000 1.013 32 K CA -1.723 54.530 56.287 -0.058 0.000 0.943 32 K CB 1.072 33.524 32.500 -0.080 0.000 0.998 32 K HN 0.186 nan 8.250 nan 0.000 0.468 33 P HA 0.062 nan 4.420 nan 0.000 0.271 33 P C -1.977 175.375 177.300 0.085 0.000 1.216 33 P CA -1.252 61.889 63.100 0.068 0.000 0.776 33 P CB 0.225 32.004 31.700 0.132 0.000 0.881 34 P HA -0.173 nan 4.420 nan 0.000 0.219 34 P C 1.264 178.569 177.300 0.008 0.000 1.146 34 P CA 1.507 64.620 63.100 0.021 0.000 0.808 34 P CB 0.072 31.776 31.700 0.007 0.000 0.779 35 Q N -1.391 118.407 119.800 -0.003 0.000 2.297 35 Q HA -0.140 4.197 4.340 -0.004 0.000 0.208 35 Q C 1.236 177.075 176.000 -0.268 0.000 0.981 35 Q CA 1.370 57.095 55.803 -0.130 0.000 0.876 35 Q CB -0.785 27.841 28.738 -0.187 0.000 0.921 35 Q HN 0.449 nan 8.270 nan 0.000 0.446 36 Y N -1.020 119.240 120.300 -0.066 0.000 2.507 36 Y HA 0.200 4.746 4.550 -0.005 0.000 0.254 36 Y C -0.013 175.835 175.900 -0.086 0.000 1.171 36 Y CA -0.566 57.463 58.100 -0.118 0.000 1.238 36 Y CB 0.880 39.212 38.460 -0.214 0.000 1.148 36 Y HN -0.030 nan 8.280 nan 0.000 0.525 37 I N 1.278 121.879 120.570 0.050 0.000 2.342 37 I HA 0.392 4.559 4.170 -0.004 0.000 0.291 37 I C 0.308 176.447 176.117 0.036 0.000 1.010 37 I CA -0.593 60.727 61.300 0.034 0.000 1.308 37 I CB 0.594 38.600 38.000 0.011 0.000 1.400 37 I HN -0.022 nan 8.210 nan 0.000 0.488 38 A N 7.257 130.112 122.820 0.058 0.000 2.330 38 A HA 0.782 5.099 4.320 -0.004 0.000 0.327 38 A C -0.426 177.217 177.584 0.098 0.000 1.155 38 A CA -0.497 51.578 52.037 0.064 0.000 0.803 38 A CB 1.552 20.590 19.000 0.064 0.000 1.208 38 A HN 0.580 nan 8.150 nan 0.000 0.477 39 V N 0.223 120.192 119.914 0.091 0.000 2.823 39 V HA 0.766 4.883 4.120 -0.004 0.000 0.312 39 V C -0.641 175.540 176.094 0.145 0.000 1.072 39 V CA -0.534 61.843 62.300 0.129 0.000 0.937 39 V CB 1.544 33.423 31.823 0.094 0.000 1.013 39 V HN 1.063 nan 8.190 nan 0.000 0.430 40 H N 1.923 120.989 119.070 -0.006 0.000 3.017 40 H HA 0.749 5.303 4.556 -0.004 0.000 0.340 40 H C -2.124 173.182 175.328 -0.037 0.000 1.014 40 H CA -0.581 55.456 56.048 -0.019 0.000 1.341 40 H CB 2.275 32.018 29.762 -0.032 0.000 1.739 40 H HN 0.716 nan 8.280 nan 0.000 0.506 41 V N 6.068 126.062 119.914 0.132 0.000 2.495 41 V HA 0.272 4.390 4.120 -0.004 0.000 0.298 41 V C -0.414 175.673 176.094 -0.012 0.000 1.031 41 V CA -0.727 61.590 62.300 0.029 0.000 0.871 41 V CB 1.726 33.660 31.823 0.186 0.000 0.988 41 V HN 0.534 nan 8.190 nan 0.000 0.432 42 V N 7.243 127.088 119.914 -0.114 0.000 2.305 42 V HA 0.387 4.504 4.120 -0.004 0.000 0.275 42 V C -2.190 173.882 176.094 -0.037 0.000 1.020 42 V CA -1.345 60.904 62.300 -0.085 0.000 0.811 42 V CB 1.426 33.140 31.823 -0.180 0.000 1.031 42 V HN 0.716 nan 8.190 nan 0.000 0.439 43 P HA 0.384 nan 4.420 nan 0.000 0.284 43 P C -0.202 177.096 177.300 -0.004 0.000 1.292 43 P CA -0.063 63.035 63.100 -0.004 0.000 0.800 43 P CB 0.815 32.517 31.700 0.004 0.000 1.188 44 D N -2.750 117.647 120.400 -0.006 0.000 2.945 44 D HA -0.109 4.528 4.640 -0.004 0.000 0.225 44 D C -0.151 176.148 176.300 -0.002 0.000 1.158 44 D CA 1.012 55.010 54.000 -0.003 0.000 0.805 44 D CB -0.801 40.000 40.800 0.001 0.000 1.098 44 D HN 0.391 nan 8.370 nan 0.000 0.426 45 Q N 0.054 119.852 119.800 -0.004 0.000 2.299 45 Q HA 0.374 4.712 4.340 -0.004 0.000 0.246 45 Q C 0.336 176.338 176.000 0.003 0.000 0.935 45 Q CA -0.590 55.212 55.803 -0.002 0.000 0.887 45 Q CB 1.229 29.963 28.738 -0.006 0.000 1.223 45 Q HN 0.232 nan 8.270 nan 0.000 0.439 46 L N 4.805 126.031 121.223 0.005 0.000 2.312 46 L HA 0.307 4.645 4.340 -0.004 0.000 0.287 46 L C -0.564 176.313 176.870 0.012 0.000 1.091 46 L CA 0.528 55.373 54.840 0.008 0.000 0.846 46 L CB -0.457 41.606 42.059 0.007 0.000 1.219 46 L HN 0.617 nan 8.230 nan 0.000 0.439 47 M N 3.532 123.142 119.600 0.018 0.000 2.622 47 M HA 0.969 5.447 4.480 -0.004 0.000 0.276 47 M C -1.292 175.031 176.300 0.037 0.000 1.265 47 M CA -0.815 54.502 55.300 0.028 0.000 0.850 47 M CB 2.021 34.643 32.600 0.037 0.000 1.720 47 M HN 0.345 nan 8.290 nan 0.000 0.465 48 A N 1.040 123.888 122.820 0.046 0.000 2.498 48 A HA 0.907 5.225 4.320 -0.004 0.000 0.298 48 A C -2.240 175.402 177.584 0.096 0.000 1.075 48 A CA -0.522 51.553 52.037 0.062 0.000 0.714 48 A CB 1.885 20.905 19.000 0.034 0.000 1.299 48 A HN 0.817 nan 8.150 nan 0.000 0.407 49 F N 1.303 121.228 119.950 -0.042 0.000 2.539 49 F HA 0.550 5.075 4.527 -0.004 0.000 0.328 49 F C 0.991 176.758 175.800 -0.054 0.000 1.148 49 F CA 0.317 58.275 58.000 -0.071 0.000 0.940 49 F CB 1.840 40.763 39.000 -0.129 0.000 1.194 49 F HN 1.518 nan 8.300 nan 0.000 0.438 50 G N 3.131 111.927 108.800 -0.007 0.000 2.168 50 G HA2 0.019 3.976 3.960 -0.004 0.000 0.257 50 G HA3 0.019 3.976 3.960 -0.004 0.000 0.257 50 G C 1.112 176.043 174.900 0.051 0.000 0.997 50 G CA 0.706 45.843 45.100 0.062 0.000 0.708 50 G HN 2.232 nan 8.290 nan 0.000 0.520 51 G N -2.038 106.780 108.800 0.031 0.000 2.176 51 G HA2 0.076 4.034 3.960 -0.004 0.000 0.253 51 G HA3 0.076 4.034 3.960 -0.004 0.000 0.253 51 G C 0.422 175.344 174.900 0.037 0.000 0.979 51 G CA 1.359 46.474 45.100 0.026 0.000 0.641 51 G HN 2.194 nan 8.290 nan 0.000 0.530 52 S N -0.232 115.504 115.700 0.060 0.000 2.501 52 S HA 0.676 5.143 4.470 -0.004 0.000 0.301 52 S C 1.113 175.743 174.600 0.050 0.000 1.096 52 S CA 0.718 58.947 58.200 0.049 0.000 1.063 52 S CB 1.612 64.841 63.200 0.048 0.000 1.042 52 S HN 1.346 nan 8.310 nan 0.000 0.494 53 S N 2.687 118.404 115.700 0.029 0.000 2.583 53 S HA 0.284 4.752 4.470 -0.004 0.000 0.239 53 S C 0.208 174.814 174.600 0.009 0.000 0.966 53 S CA -0.545 57.669 58.200 0.023 0.000 0.973 53 S CB -0.174 63.035 63.200 0.015 0.000 0.794 53 S HN 0.698 nan 8.310 nan 0.000 0.463 54 E N 3.003 123.205 120.200 0.003 0.000 2.425 54 E HA 0.213 4.561 4.350 -0.004 0.000 0.258 54 E C -2.525 174.059 176.600 -0.027 0.000 1.151 54 E CA -1.893 54.497 56.400 -0.016 0.000 0.958 54 E CB -0.277 29.407 29.700 -0.026 0.000 0.968 54 E HN 0.204 nan 8.360 nan 0.000 0.451 55 P HA -0.059 nan 4.420 nan 0.000 0.262 55 P C -0.516 176.737 177.300 -0.078 0.000 1.182 55 P CA 0.318 63.387 63.100 -0.051 0.000 0.761 55 P CB 0.261 31.928 31.700 -0.056 0.000 0.795 56 C N 1.229 120.492 119.300 -0.061 0.000 3.318 56 C HA 0.950 5.407 4.460 -0.004 0.000 0.322 56 C C -1.130 173.840 174.990 -0.033 0.000 1.398 56 C CA -1.053 57.910 59.018 -0.092 0.000 1.339 56 C CB 1.240 28.955 27.740 -0.041 0.000 1.668 56 C HN 0.654 nan 8.230 nan 0.000 0.462 57 A N 0.912 123.719 122.820 -0.022 0.000 2.520 57 A HA 0.836 5.153 4.320 -0.004 0.000 0.298 57 A C -1.515 176.116 177.584 0.077 0.000 1.051 57 A CA -0.484 51.568 52.037 0.024 0.000 0.690 57 A CB 1.042 20.057 19.000 0.026 0.000 1.281 57 A HN 1.094 nan 8.150 nan 0.000 0.402 58 L N 1.521 122.786 121.223 0.071 0.000 2.325 58 L HA 0.566 4.903 4.340 -0.004 0.000 0.281 58 L C -0.819 176.064 176.870 0.020 0.000 1.004 58 L CA -0.496 54.408 54.840 0.106 0.000 0.823 58 L CB 1.473 43.599 42.059 0.112 0.000 1.236 58 L HN 0.761 nan 8.230 nan 0.000 0.415 59 C N 0.948 120.261 119.300 0.022 0.000 2.779 59 C HA 0.811 5.269 4.460 -0.004 0.000 0.314 59 C C 0.096 175.048 174.990 -0.064 0.000 1.231 59 C CA -0.645 58.314 59.018 -0.098 0.000 1.652 59 C CB 2.161 29.870 27.740 -0.051 0.000 2.198 59 C HN 0.800 nan 8.230 nan 0.000 0.483 60 S N 0.801 116.439 115.700 -0.103 0.000 2.541 60 S HA 0.735 5.202 4.470 -0.004 0.000 0.280 60 S C -1.384 173.291 174.600 0.125 0.000 1.112 60 S CA -0.415 57.804 58.200 0.032 0.000 0.925 60 S CB 1.613 64.929 63.200 0.193 0.000 1.067 60 S HN 0.604 nan 8.310 nan 0.000 0.479 61 L N 3.499 124.765 121.223 0.073 0.000 2.343 61 L HA 0.584 4.921 4.340 -0.004 0.000 0.278 61 L C -1.517 175.438 176.870 0.142 0.000 0.996 61 L CA -0.173 54.795 54.840 0.212 0.000 0.831 61 L CB 0.717 42.875 42.059 0.164 0.000 1.232 61 L HN 0.717 nan 8.230 nan 0.000 0.413 62 H N 2.557 121.761 119.070 0.223 0.000 2.459 62 H HA 0.788 5.342 4.556 -0.004 0.000 0.332 62 H C -0.619 174.775 175.328 0.110 0.000 1.094 62 H CA -0.235 55.932 56.048 0.199 0.000 1.224 62 H CB 1.781 31.614 29.762 0.118 0.000 1.449 62 H HN 0.582 nan 8.280 nan 0.000 0.484 63 S N 2.326 118.141 115.700 0.193 0.000 2.541 63 S HA 0.414 4.881 4.470 -0.004 0.000 0.271 63 S C -0.902 173.730 174.600 0.054 0.000 1.133 63 S CA -0.813 57.434 58.200 0.079 0.000 0.876 63 S CB 0.739 63.961 63.200 0.035 0.000 1.105 63 S HN 0.567 nan 8.310 nan 0.000 0.470 64 I N 4.481 125.034 120.570 -0.029 0.000 2.278 64 I HA 0.464 4.631 4.170 -0.004 0.000 0.296 64 I C 1.101 177.192 176.117 -0.043 0.000 1.121 64 I CA 0.522 61.796 61.300 -0.044 0.000 1.267 64 I CB -0.442 37.474 38.000 -0.141 0.000 1.447 64 I HN 1.004 nan 8.210 nan 0.000 0.509 65 G N 5.511 114.313 108.800 0.002 0.000 2.760 65 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.246 65 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.246 65 G C 0.275 175.190 174.900 0.025 0.000 1.359 65 G CA -0.671 44.431 45.100 0.004 0.000 0.861 65 G HN 0.579 nan 8.290 nan 0.000 0.541 66 K N -2.169 118.249 120.400 0.029 0.000 3.160 66 K HA -0.171 4.147 4.320 -0.004 0.000 0.280 66 K C 0.393 177.080 176.600 0.145 0.000 1.154 66 K CA 1.682 58.014 56.287 0.074 0.000 0.822 66 K CB -1.627 30.929 32.500 0.094 0.000 1.239 66 K HN 0.906 nan 8.250 nan 0.000 0.489 67 I N 0.302 120.922 120.570 0.083 0.000 2.436 67 I HA 0.673 4.840 4.170 -0.004 0.000 0.289 67 I C 0.935 177.043 176.117 -0.015 0.000 1.010 67 I CA -0.113 61.233 61.300 0.076 0.000 1.098 67 I CB 1.701 39.756 38.000 0.091 0.000 1.266 67 I HN 0.272 nan 8.210 nan 0.000 0.434 68 G N 3.060 111.805 108.800 -0.092 0.000 2.349 68 G HA2 0.399 4.357 3.960 -0.004 0.000 0.294 68 G HA3 0.399 4.357 3.960 -0.004 0.000 0.294 68 G C 0.419 175.218 174.900 -0.167 0.000 1.380 68 G CA -0.101 44.934 45.100 -0.108 0.000 0.811 68 G HN 0.688 nan 8.290 nan 0.000 0.519 69 G N 0.107 108.831 108.800 -0.127 0.000 2.553 69 G HA2 0.108 4.065 3.960 -0.004 0.000 0.218 69 G HA3 0.108 4.065 3.960 -0.004 0.000 0.218 69 G C 2.010 176.809 174.900 -0.168 0.000 1.195 69 G CA 2.766 47.789 45.100 -0.129 0.000 0.779 69 G HN 1.654 nan 8.290 nan 0.000 0.577 70 A N -0.108 122.613 122.820 -0.165 0.000 1.929 70 A HA 0.036 4.353 4.320 -0.004 0.000 0.216 70 A C 2.361 179.774 177.584 -0.284 0.000 1.176 70 A CA 1.786 53.715 52.037 -0.181 0.000 0.628 70 A CB -0.356 18.560 19.000 -0.141 0.000 0.816 70 A HN 0.476 nan 8.150 nan 0.000 0.444 71 Q N -0.122 119.462 119.800 -0.359 0.000 2.084 71 Q HA -0.172 4.165 4.340 -0.004 0.000 0.202 71 Q C 1.696 177.129 176.000 -0.944 0.000 0.978 71 Q CA 1.508 56.920 55.803 -0.651 0.000 0.844 71 Q CB -0.239 28.170 28.738 -0.548 0.000 0.898 71 Q HN 0.604 nan 8.270 nan 0.000 0.426 72 N N 0.505 118.826 118.700 -0.632 0.000 2.244 72 N HA -0.093 4.644 4.740 -0.004 0.000 0.183 72 N C 1.500 176.769 175.510 -0.401 0.000 1.016 72 N CA 0.938 53.569 53.050 -0.698 0.000 0.866 72 N CB -0.127 37.920 38.487 -0.733 0.000 0.980 72 N HN 0.192 nan 8.380 nan 0.000 0.430 73 R N 0.042 120.377 120.500 -0.277 0.000 2.096 73 R HA -0.004 4.334 4.340 -0.004 0.000 0.235 73 R C 2.227 178.451 176.300 -0.126 0.000 1.127 73 R CA 1.115 57.131 56.100 -0.140 0.000 0.968 73 R CB -0.341 29.890 30.300 -0.115 0.000 0.861 73 R HN 0.149 nan 8.270 nan 0.000 0.440 74 S N -0.155 115.406 115.700 -0.233 0.000 2.368 74 S HA -0.136 4.332 4.470 -0.004 0.000 0.224 74 S C 1.743 176.302 174.600 -0.068 0.000 1.029 74 S CA 0.993 59.082 58.200 -0.185 0.000 0.988 74 S CB -0.177 62.853 63.200 -0.283 0.000 0.838 74 S HN 0.276 nan 8.310 nan 0.000 0.462 75 Y N 2.116 122.373 120.300 -0.071 0.000 2.207 75 Y HA -0.025 4.523 4.550 -0.004 0.000 0.287 75 Y C 3.042 178.986 175.900 0.073 0.000 1.156 75 Y CA 0.900 58.994 58.100 -0.010 0.000 1.182 75 Y CB -1.218 37.251 38.460 0.016 0.000 0.979 75 Y HN 0.244 nan 8.280 nan 0.000 0.521 76 S N -0.340 115.515 115.700 0.258 0.000 2.368 76 S HA -0.180 4.287 4.470 -0.004 0.000 0.224 76 S C 2.065 176.748 174.600 0.138 0.000 1.029 76 S CA 1.333 59.680 58.200 0.244 0.000 0.988 76 S CB -0.197 63.137 63.200 0.223 0.000 0.838 76 S HN 0.429 nan 8.310 nan 0.000 0.462 77 K N 0.866 121.316 120.400 0.084 0.000 2.057 77 K HA -0.087 4.230 4.320 -0.004 0.000 0.207 77 K C 2.171 178.805 176.600 0.056 0.000 1.049 77 K CA 1.075 57.394 56.287 0.053 0.000 0.931 77 K CB -0.274 32.240 32.500 0.022 0.000 0.714 77 K HN 0.229 nan 8.250 nan 0.000 0.440 78 L N 1.420 122.680 121.223 0.063 0.000 1.994 78 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 78 L C 1.965 178.861 176.870 0.044 0.000 1.071 78 L CA 1.637 56.506 54.840 0.049 0.000 0.745 78 L CB -0.351 41.742 42.059 0.057 0.000 0.892 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 L N -1.758 119.497 121.223 0.053 0.000 2.095 79 L HA -0.195 4.142 4.340 -0.004 0.000 0.204 79 L C 2.591 179.527 176.870 0.111 0.000 1.080 79 L CA 1.023 55.889 54.840 0.042 0.000 0.759 79 L CB -0.684 41.383 42.059 0.014 0.000 0.914 79 L HN 0.364 nan 8.230 nan 0.000 0.439 80 C N 0.200 119.565 119.300 0.108 0.000 2.425 80 C HA -0.109 4.348 4.460 -0.004 0.000 0.277 80 C C 2.895 177.928 174.990 0.071 0.000 1.280 80 C CA 0.957 60.029 59.018 0.089 0.000 1.744 80 C CB -1.499 26.284 27.740 0.072 0.000 1.989 80 C HN 0.707 nan 8.230 nan 0.000 0.491 81 G N 0.087 108.925 108.800 0.064 0.000 2.418 81 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.217 81 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.217 81 G C 1.577 176.520 174.900 0.072 0.000 1.158 81 G CA 0.544 45.675 45.100 0.053 0.000 0.771 81 G HN 0.523 nan 8.290 nan 0.000 0.545 82 L N -0.198 121.086 121.223 0.101 0.000 2.093 82 L HA 0.075 4.413 4.340 -0.004 0.000 0.208 82 L C 2.851 179.842 176.870 0.201 0.000 1.085 82 L CA 0.458 55.396 54.840 0.164 0.000 0.755 82 L CB -0.242 41.927 42.059 0.183 0.000 0.904 82 L HN 0.186 nan 8.230 nan 0.000 0.435 83 L N -0.844 120.488 121.223 0.182 0.000 2.156 83 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 83 L C 2.797 179.691 176.870 0.039 0.000 1.095 83 L CA 0.907 55.831 54.840 0.140 0.000 0.770 83 L CB -0.647 41.497 42.059 0.142 0.000 0.914 83 L HN 0.227 nan 8.230 nan 0.000 0.439 84 A N -0.123 122.718 122.820 0.035 0.000 1.873 84 A HA -0.234 4.083 4.320 -0.004 0.000 0.215 84 A C 2.282 179.863 177.584 -0.004 0.000 1.186 84 A CA 1.694 53.733 52.037 0.003 0.000 0.616 84 A CB -0.454 18.549 19.000 0.005 0.000 0.823 84 A HN 0.424 nan 8.150 nan 0.000 0.442 85 E N -0.901 119.309 120.200 0.016 0.000 2.072 85 E HA -0.188 4.159 4.350 -0.004 0.000 0.191 85 E C 2.138 178.729 176.600 -0.014 0.000 0.985 85 E CA 0.897 57.303 56.400 0.010 0.000 0.801 85 E CB 0.014 29.734 29.700 0.034 0.000 0.750 85 E HN 0.334 nan 8.360 nan 0.000 0.452 86 R N -0.276 120.208 120.500 -0.027 0.000 2.128 86 R HA 0.130 4.467 4.340 -0.004 0.000 0.211 86 R C 2.105 178.268 176.300 -0.228 0.000 1.067 86 R CA 0.523 56.547 56.100 -0.126 0.000 1.010 86 R CB -0.053 30.145 30.300 -0.171 0.000 0.922 86 R HN 0.283 nan 8.270 nan 0.000 0.457 87 L N 0.098 121.203 121.223 -0.197 0.000 2.766 87 L HA 0.296 4.633 4.340 -0.004 0.000 0.242 87 L C 0.107 176.914 176.870 -0.105 0.000 1.136 87 L CA -0.171 54.555 54.840 -0.189 0.000 0.933 87 L CB 0.329 42.271 42.059 -0.195 0.000 1.241 87 L HN 0.038 nan 8.230 nan 0.000 0.522 88 R N 0.755 121.209 120.500 -0.076 0.000 3.651 88 R HA -0.130 4.208 4.340 -0.004 0.000 0.292 88 R C -0.336 175.931 176.300 -0.056 0.000 1.161 88 R CA 0.606 56.672 56.100 -0.056 0.000 0.787 88 R CB -2.305 27.962 30.300 -0.055 0.000 1.249 88 R HN 0.323 nan 8.270 nan 0.000 0.476 89 I N 0.617 121.155 120.570 -0.055 0.000 2.353 89 I HA 0.110 4.277 4.170 -0.004 0.000 0.293 89 I C 1.146 177.221 176.117 -0.070 0.000 0.992 89 I CA -0.270 60.991 61.300 -0.066 0.000 1.268 89 I CB 1.773 39.738 38.000 -0.059 0.000 1.387 89 I HN -0.010 nan 8.210 nan 0.000 0.478 90 S N 6.931 122.571 115.700 -0.099 0.000 2.549 90 S HA 0.195 4.662 4.470 -0.004 0.000 0.279 90 S C -1.507 173.016 174.600 -0.128 0.000 1.321 90 S CA -1.097 57.041 58.200 -0.103 0.000 1.054 90 S CB 0.920 64.050 63.200 -0.117 0.000 0.899 90 S HN 0.365 nan 8.310 nan 0.000 0.497 91 P HA -0.100 nan 4.420 nan 0.000 0.218 91 P C 0.603 177.832 177.300 -0.118 0.000 1.148 91 P CA 1.010 64.070 63.100 -0.067 0.000 0.822 91 P CB -0.054 31.633 31.700 -0.022 0.000 0.784 92 D N -1.407 118.901 120.400 -0.154 0.000 2.336 92 D HA -0.073 4.564 4.640 -0.004 0.000 0.229 92 D C 0.935 176.928 176.300 -0.512 0.000 1.061 92 D CA 0.354 54.236 54.000 -0.197 0.000 0.875 92 D CB -0.545 40.190 40.800 -0.109 0.000 0.904 92 D HN 0.171 nan 8.370 nan 0.000 0.525 93 R N 0.002 120.117 120.500 -0.643 0.000 2.652 93 R HA 0.327 4.664 4.340 -0.004 0.000 0.372 93 R C -0.813 174.948 176.300 -0.898 0.000 1.104 93 R CA -0.258 55.089 56.100 -1.255 0.000 1.072 93 R CB 1.462 31.305 30.300 -0.762 0.000 1.367 93 R HN -0.011 nan 8.270 nan 0.000 0.577 94 V N 1.353 120.958 119.914 -0.514 0.000 2.540 94 V HA 0.369 4.487 4.120 -0.004 0.000 0.302 94 V C -0.994 175.137 176.094 0.062 0.000 1.035 94 V CA -0.866 61.345 62.300 -0.149 0.000 0.873 94 V CB 1.772 33.582 31.823 -0.021 0.000 0.992 94 V HN 0.084 nan 8.190 nan 0.000 0.428 95 Y N 4.462 124.879 120.300 0.196 0.000 2.377 95 Y HA 0.671 5.218 4.550 -0.004 0.000 0.339 95 Y C 0.061 175.996 175.900 0.059 0.000 1.011 95 Y CA -1.681 56.514 58.100 0.159 0.000 1.093 95 Y CB 1.841 40.406 38.460 0.176 0.000 1.201 95 Y HN 0.433 nan 8.280 nan 0.000 0.455 96 I N 4.252 124.922 120.570 0.167 0.000 2.439 96 I HA 0.286 4.453 4.170 -0.004 0.000 0.285 96 I C -0.713 175.220 176.117 -0.307 0.000 1.021 96 I CA -0.778 60.473 61.300 -0.082 0.000 1.091 96 I CB 1.203 39.115 38.000 -0.146 0.000 1.242 96 I HN 0.474 nan 8.210 nan 0.000 0.439 97 N N 5.842 124.360 118.700 -0.303 0.000 2.444 97 N HA 0.303 5.040 4.740 -0.004 0.000 0.271 97 N C -1.134 173.963 175.510 -0.687 0.000 1.069 97 N CA -0.174 52.618 53.050 -0.429 0.000 0.965 97 N CB 0.980 39.298 38.487 -0.281 0.000 1.092 97 N HN 0.325 nan 8.380 nan 0.000 0.476 98 Y N 1.698 121.743 120.300 -0.424 0.000 2.323 98 Y HA 0.334 4.881 4.550 -0.004 0.000 0.331 98 Y C -0.414 175.120 175.900 -0.610 0.000 1.092 98 Y CA -0.461 57.437 58.100 -0.338 0.000 1.150 98 Y CB 0.879 39.273 38.460 -0.110 0.000 1.200 98 Y HN 0.370 nan 8.280 nan 0.000 0.472 99 Y N 1.298 121.587 120.300 -0.018 0.000 2.326 99 Y HA 0.213 4.761 4.550 -0.003 0.000 0.329 99 Y C -0.522 175.405 175.900 0.044 0.000 0.973 99 Y CA -1.467 56.605 58.100 -0.046 0.000 1.162 99 Y CB 1.362 39.684 38.460 -0.231 0.000 1.147 99 Y HN 0.502 nan 8.280 nan 0.000 0.456 100 D N 4.515 125.020 120.400 0.176 0.000 2.393 100 D HA 0.179 4.816 4.640 -0.004 0.000 0.232 100 D C -0.494 175.892 176.300 0.143 0.000 1.192 100 D CA -0.129 53.951 54.000 0.133 0.000 0.882 100 D CB 0.515 41.365 40.800 0.083 0.000 1.038 100 D HN 0.312 nan 8.370 nan 0.000 0.499 101 M N 2.482 122.170 119.600 0.148 0.000 2.249 101 M HA 0.199 4.676 4.480 -0.004 0.000 0.351 101 M C 0.435 176.790 176.300 0.092 0.000 1.180 101 M CA -0.612 54.771 55.300 0.138 0.000 1.127 101 M CB 0.360 33.052 32.600 0.153 0.000 1.546 101 M HN 0.261 nan 8.290 nan 0.000 0.461 102 N N 0.756 119.510 118.700 0.090 0.000 2.530 102 N HA 0.329 5.066 4.740 -0.004 0.000 0.273 102 N C 0.918 176.484 175.510 0.094 0.000 1.173 102 N CA 0.174 53.269 53.050 0.076 0.000 0.967 102 N CB 1.143 39.672 38.487 0.070 0.000 1.109 102 N HN 0.714 nan 8.380 nan 0.000 0.453 103 A N 3.156 126.030 122.820 0.090 0.000 1.978 103 A HA -0.147 4.171 4.320 -0.004 0.000 0.220 103 A C 1.993 179.686 177.584 0.182 0.000 1.170 103 A CA 1.927 54.051 52.037 0.146 0.000 0.636 103 A CB -1.126 17.951 19.000 0.128 0.000 0.810 103 A HN 0.785 nan 8.150 nan 0.000 0.448 104 A N -0.431 122.463 122.820 0.124 0.000 2.119 104 A HA -0.079 4.238 4.320 -0.004 0.000 0.217 104 A C 1.476 179.120 177.584 0.099 0.000 1.153 104 A CA 1.265 53.365 52.037 0.105 0.000 0.692 104 A CB -0.588 18.459 19.000 0.078 0.000 0.799 104 A HN 0.712 nan 8.150 nan 0.000 0.458 105 N N -0.829 117.935 118.700 0.107 0.000 2.251 105 N HA 0.252 4.990 4.740 -0.004 0.000 0.217 105 N C -1.109 174.469 175.510 0.113 0.000 1.124 105 N CA -0.190 52.916 53.050 0.093 0.000 0.843 105 N CB 1.070 39.606 38.487 0.081 0.000 1.024 105 N HN 0.142 nan 8.380 nan 0.000 0.501 106 V N 0.894 120.910 119.914 0.170 0.000 2.407 106 V HA 0.487 4.604 4.120 -0.004 0.000 0.291 106 V C 0.514 176.731 176.094 0.204 0.000 1.018 106 V CA -0.987 61.448 62.300 0.224 0.000 0.842 106 V CB 1.347 33.386 31.823 0.362 0.000 0.996 106 V HN 0.106 nan 8.190 nan 0.000 0.426 107 G N 3.200 112.080 108.800 0.133 0.000 2.395 107 G HA2 0.521 4.478 3.960 -0.004 0.000 0.283 107 G HA3 0.521 4.478 3.960 -0.004 0.000 0.283 107 G C -1.493 173.495 174.900 0.145 0.000 1.178 107 G CA -0.276 44.870 45.100 0.076 0.000 0.837 107 G HN 0.810 nan 8.290 nan 0.000 0.518 108 W N 2.243 123.414 121.300 -0.215 0.000 3.707 108 W HA 0.399 5.057 4.660 -0.003 0.000 0.294 108 W C -0.047 176.350 176.519 -0.204 0.000 1.248 108 W CA -0.887 56.332 57.345 -0.210 0.000 1.217 108 W CB 0.559 29.791 29.460 -0.379 0.000 1.306 108 W HN 0.795 nan 8.180 nan 0.000 0.532 109 N N 5.210 123.393 118.700 -0.863 0.000 2.725 109 N HA -0.298 4.439 4.740 -0.004 0.000 0.251 109 N C 0.178 175.403 175.510 -0.476 0.000 1.031 109 N CA 1.392 53.876 53.050 -0.944 0.000 0.720 109 N CB -0.754 36.677 38.487 -1.759 0.000 0.930 109 N HN 0.790 nan 8.380 nan 0.000 0.543 110 N N -1.937 116.587 118.700 -0.292 0.000 2.936 110 N HA -0.172 4.565 4.740 -0.004 0.000 0.236 110 N C -0.263 175.169 175.510 -0.130 0.000 0.930 110 N CA 1.515 54.458 53.050 -0.177 0.000 0.966 110 N CB -1.180 37.207 38.487 -0.166 0.000 1.090 110 N HN 0.623 nan 8.380 nan 0.000 0.592 111 S N -1.838 113.776 115.700 -0.142 0.000 3.341 111 S HA 0.737 5.204 4.470 -0.004 0.000 0.326 111 S C -0.408 174.143 174.600 -0.082 0.000 1.178 111 S CA 0.455 58.604 58.200 -0.085 0.000 1.002 111 S CB 1.284 64.441 63.200 -0.072 0.000 1.385 111 S HN 0.381 nan 8.310 nan 0.000 0.710 112 T N -1.054 113.461 114.554 -0.066 0.000 2.724 112 T HA 0.640 4.987 4.350 -0.004 0.000 0.274 112 T C -0.296 174.322 174.700 -0.137 0.000 0.984 112 T CA -0.387 61.669 62.100 -0.074 0.000 1.024 112 T CB 0.282 69.171 68.868 0.035 0.000 1.320 112 T HN 0.309 nan 8.240 nan 0.000 0.555 113 F N 0.871 120.897 119.950 0.127 0.000 2.773 113 F HA 0.527 5.053 4.527 -0.002 0.000 0.304 113 F C 1.566 177.396 175.800 0.049 0.000 1.129 113 F CA -0.482 57.570 58.000 0.087 0.000 1.378 113 F CB -0.168 38.849 39.000 0.027 0.000 1.095 113 F HN 0.717 nan 8.300 nan 0.000 0.565 114 A N 0.907 123.822 122.820 0.160 0.000 2.774 114 A HA 0.509 4.826 4.320 -0.004 0.000 0.326 114 A C 0.621 178.230 177.584 0.041 0.000 1.478 114 A CA -0.195 51.902 52.037 0.099 0.000 1.099 114 A CB -0.530 18.524 19.000 0.091 0.000 1.148 114 A HN 0.455 nan 8.150 nan 0.000 0.519 115 L N 0.597 121.832 121.223 0.022 0.000 2.693 115 L HA 0.179 4.516 4.340 -0.004 0.000 0.235 115 L C 1.279 178.070 176.870 -0.132 0.000 1.127 115 L CA 0.178 55.008 54.840 -0.018 0.000 0.914 115 L CB 0.209 42.289 42.059 0.035 0.000 1.193 115 L HN 0.524 nan 8.230 nan 0.000 0.502 116 E N -1.232 118.843 120.200 -0.209 0.000 2.340 116 E HA 0.143 4.490 4.350 -0.004 0.000 0.194 116 E C 0.060 176.203 176.600 -0.763 0.000 0.996 116 E CA 0.622 56.756 56.400 -0.442 0.000 0.869 116 E CB 0.407 29.823 29.700 -0.473 0.000 0.835 116 E HN 0.276 nan 8.360 nan 0.000 0.493 117 H N -0.941 117.939 119.070 -0.317 0.000 2.928 117 H HA 0.406 4.959 4.556 -0.005 0.000 0.371 117 H C -0.236 174.780 175.328 -0.520 0.000 1.186 117 H CA -0.619 55.219 56.048 -0.350 0.000 1.134 117 H CB 1.385 31.068 29.762 -0.132 0.000 1.824 117 H HN 0.048 nan 8.280 nan 0.000 0.554 118 H N 0.000 119.160 119.070 0.150 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