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 3l5p_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 0.000 177.343 177.300 0.072 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 2 M N 2.162 121.844 119.600 0.136 0.000 2.204 2 M HA 0.651 5.130 4.480 -0.002 0.000 0.293 2 M C -2.044 174.420 176.300 0.273 0.000 0.994 2 M CA -0.643 54.754 55.300 0.162 0.000 0.925 2 M CB 1.562 34.218 32.600 0.093 0.000 1.577 2 M HN 0.400 nan 8.290 nan 0.000 0.439 3 F N 6.896 126.886 119.950 0.067 0.000 2.493 3 F HA 0.664 5.195 4.527 0.007 0.000 0.329 3 F C -1.630 174.209 175.800 0.065 0.000 1.126 3 F CA -0.924 57.109 58.000 0.055 0.000 0.937 3 F CB 1.022 40.017 39.000 -0.009 0.000 1.146 3 F HN 0.379 nan 8.300 nan 0.000 0.442 4 I N 7.232 127.430 120.570 -0.619 0.000 2.433 4 I HA 0.434 4.603 4.170 -0.002 0.000 0.292 4 I C -0.841 174.789 176.117 -0.812 0.000 1.001 4 I CA -1.086 59.893 61.300 -0.535 0.000 1.119 4 I CB 1.394 39.252 38.000 -0.237 0.000 1.289 4 I HN 0.264 nan 8.210 nan 0.000 0.438 5 V N 6.466 126.024 119.914 -0.594 0.000 2.444 5 V HA 0.433 4.552 4.120 -0.002 0.000 0.294 5 V C -0.021 175.945 176.094 -0.213 0.000 1.022 5 V CA -0.763 61.325 62.300 -0.353 0.000 0.850 5 V CB 1.745 33.489 31.823 -0.133 0.000 0.992 5 V HN 0.652 nan 8.190 nan 0.000 0.426 6 N N 2.555 121.169 118.700 -0.144 0.000 2.400 6 N HA 0.592 5.331 4.740 -0.002 0.000 0.288 6 N C -0.572 174.920 175.510 -0.029 0.000 1.024 6 N CA -0.168 52.827 53.050 -0.091 0.000 0.894 6 N CB 2.438 40.880 38.487 -0.075 0.000 1.173 6 N HN 0.686 nan 8.380 nan 0.000 0.487 7 T N 0.020 114.564 114.554 -0.018 0.000 2.894 7 T HA 0.173 4.522 4.350 -0.002 0.000 0.309 7 T C 0.324 175.022 174.700 -0.003 0.000 1.208 7 T CA -0.716 61.383 62.100 -0.002 0.000 1.016 7 T CB 0.775 69.643 68.868 0.000 0.000 1.192 7 T HN 0.572 nan 8.240 nan 0.000 0.491 8 N N 2.145 120.845 118.700 -0.000 0.000 2.461 8 N HA 0.044 4.783 4.740 -0.002 0.000 0.188 8 N C 0.471 175.974 175.510 -0.011 0.000 1.134 8 N CA 0.044 53.092 53.050 -0.002 0.000 0.878 8 N CB -0.390 38.100 38.487 0.005 0.000 0.972 8 N HN 0.329 nan 8.380 nan 0.000 0.456 9 V N 3.269 123.171 119.914 -0.021 0.000 2.673 9 V HA 0.108 4.227 4.120 -0.002 0.000 0.303 9 V C -1.785 174.292 176.094 -0.028 0.000 1.046 9 V CA -1.003 61.277 62.300 -0.033 0.000 1.126 9 V CB 0.569 32.359 31.823 -0.053 0.000 0.934 9 V HN 0.229 nan 8.190 nan 0.000 0.487 10 P HA 0.129 nan 4.420 nan 0.000 0.272 10 P C 0.539 177.826 177.300 -0.023 0.000 1.223 10 P CA -0.403 62.685 63.100 -0.020 0.000 0.784 10 P CB 0.791 32.481 31.700 -0.018 0.000 0.923 11 R N 2.481 122.975 120.500 -0.010 0.000 2.117 11 R HA -0.188 4.151 4.340 -0.002 0.000 0.243 11 R C 1.951 178.244 176.300 -0.011 0.000 1.143 11 R CA 2.021 58.119 56.100 -0.003 0.000 0.968 11 R CB -0.898 29.408 30.300 0.010 0.000 0.863 11 R HN 0.543 nan 8.270 nan 0.000 0.444 12 A N -0.327 122.485 122.820 -0.014 0.000 2.070 12 A HA -0.063 4.256 4.320 -0.002 0.000 0.220 12 A C 1.925 179.490 177.584 -0.031 0.000 1.159 12 A CA 1.608 53.636 52.037 -0.016 0.000 0.656 12 A CB -0.133 18.860 19.000 -0.012 0.000 0.800 12 A HN 0.396 nan 8.150 nan 0.000 0.453 13 S N -0.718 114.954 115.700 -0.046 0.000 2.558 13 S HA 0.139 4.608 4.470 -0.002 0.000 0.217 13 S C 0.451 174.980 174.600 -0.119 0.000 0.975 13 S CA -0.110 58.047 58.200 -0.072 0.000 0.912 13 S CB 0.007 63.163 63.200 -0.072 0.000 0.776 13 S HN 0.236 nan 8.310 nan 0.000 0.526 14 V N 5.459 125.306 119.914 -0.112 0.000 2.439 14 V HA 0.199 4.318 4.120 -0.002 0.000 0.271 14 V C -1.883 174.151 176.094 -0.099 0.000 1.040 14 V CA -1.738 60.459 62.300 -0.172 0.000 1.002 14 V CB 0.175 31.953 31.823 -0.074 0.000 1.000 14 V HN 0.224 nan 8.190 nan 0.000 0.477 15 P HA 0.217 nan 4.420 nan 0.000 0.278 15 P C -0.593 176.741 177.300 0.056 0.000 1.238 15 P CA -0.621 62.462 63.100 -0.029 0.000 0.794 15 P CB 0.696 32.373 31.700 -0.038 0.000 0.955 16 D N 0.946 121.377 120.400 0.051 0.000 2.531 16 D HA 0.225 4.864 4.640 -0.002 0.000 0.239 16 D C 1.615 177.973 176.300 0.097 0.000 1.144 16 D CA 1.929 55.971 54.000 0.069 0.000 0.869 16 D CB -0.160 40.668 40.800 0.045 0.000 1.160 16 D HN 0.726 nan 8.370 nan 0.000 0.484 17 G N 1.959 110.828 108.800 0.115 0.000 2.176 17 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.232 17 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.232 17 G C 0.849 175.851 174.900 0.170 0.000 0.986 17 G CA 0.120 45.289 45.100 0.114 0.000 0.643 17 G HN 0.461 nan 8.290 nan 0.000 0.522 18 F N 1.251 121.223 119.950 0.036 0.000 2.102 18 F HA 0.203 4.730 4.527 -0.000 0.000 0.298 18 F C 2.516 178.352 175.800 0.060 0.000 1.105 18 F CA 2.006 60.034 58.000 0.046 0.000 1.239 18 F CB -0.411 38.618 39.000 0.049 0.000 0.991 18 F HN 0.198 nan 8.300 nan 0.000 0.474 19 L N -0.919 120.320 121.223 0.026 0.000 2.083 19 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 19 L C 2.472 179.303 176.870 -0.064 0.000 1.083 19 L CA 1.470 56.272 54.840 -0.064 0.000 0.752 19 L CB -0.857 41.222 42.059 0.034 0.000 0.899 19 L HN 0.059 nan 8.230 nan 0.000 0.433 20 S N -0.776 114.916 115.700 -0.013 0.000 2.387 20 S HA -0.197 4.272 4.470 -0.002 0.000 0.226 20 S C 1.854 176.436 174.600 -0.030 0.000 1.026 20 S CA 1.108 59.303 58.200 -0.009 0.000 0.972 20 S CB -0.073 63.137 63.200 0.017 0.000 0.814 20 S HN 0.418 nan 8.310 nan 0.000 0.477 21 E N 1.173 121.352 120.200 -0.035 0.000 2.072 21 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 21 E C 1.944 178.480 176.600 -0.107 0.000 0.985 21 E CA 0.823 57.198 56.400 -0.041 0.000 0.801 21 E CB -0.149 29.560 29.700 0.014 0.000 0.750 21 E HN 0.403 nan 8.360 nan 0.000 0.452 22 L N 0.395 121.492 121.223 -0.211 0.000 2.012 22 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 22 L C 2.693 179.481 176.870 -0.137 0.000 1.073 22 L CA 1.674 56.375 54.840 -0.231 0.000 0.748 22 L CB -0.644 41.240 42.059 -0.291 0.000 0.891 22 L HN 0.227 nan 8.230 nan 0.000 0.431 23 T N -0.893 113.610 114.554 -0.086 0.000 2.684 23 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 23 T C 1.903 176.576 174.700 -0.045 0.000 1.036 23 T CA 1.515 63.589 62.100 -0.044 0.000 1.148 23 T CB -0.193 68.664 68.868 -0.019 0.000 0.863 23 T HN 0.398 nan 8.240 nan 0.000 0.436 24 Q N 0.167 119.942 119.800 -0.042 0.000 2.083 24 Q HA -0.047 4.292 4.340 -0.002 0.000 0.198 24 Q C 2.680 178.656 176.000 -0.039 0.000 0.969 24 Q CA 0.812 56.598 55.803 -0.029 0.000 0.838 24 Q CB -0.073 28.654 28.738 -0.017 0.000 0.900 24 Q HN 0.400 nan 8.270 nan 0.000 0.436 25 Q N 0.404 120.170 119.800 -0.057 0.000 2.224 25 Q HA -0.046 4.293 4.340 -0.002 0.000 0.203 25 Q C 2.081 178.030 176.000 -0.084 0.000 0.970 25 Q CA 0.935 56.701 55.803 -0.061 0.000 0.865 25 Q CB 0.017 28.714 28.738 -0.069 0.000 0.922 25 Q HN 0.419 nan 8.270 nan 0.000 0.445 26 L N -0.232 120.918 121.223 -0.121 0.000 2.179 26 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 26 L C 2.346 179.154 176.870 -0.102 0.000 1.096 26 L CA 0.746 55.492 54.840 -0.157 0.000 0.779 26 L CB -0.482 41.461 42.059 -0.193 0.000 0.922 26 L HN 0.084 nan 8.230 nan 0.000 0.443 27 A N -0.235 122.549 122.820 -0.059 0.000 1.902 27 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 27 A C 2.193 179.762 177.584 -0.025 0.000 1.181 27 A CA 1.922 53.941 52.037 -0.031 0.000 0.623 27 A CB -0.503 18.492 19.000 -0.007 0.000 0.818 27 A HN 0.379 nan 8.150 nan 0.000 0.443 28 Q N -0.077 119.710 119.800 -0.022 0.000 2.050 28 Q HA -0.034 4.305 4.340 -0.002 0.000 0.202 28 Q C 2.043 178.047 176.000 0.007 0.000 0.980 28 Q CA 2.330 58.128 55.803 -0.008 0.000 0.840 28 Q CB -0.649 28.084 28.738 -0.008 0.000 0.898 28 Q HN 0.542 nan 8.270 nan 0.000 0.424 29 A N -0.610 122.216 122.820 0.011 0.000 1.930 29 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 29 A C 2.183 179.858 177.584 0.151 0.000 1.175 29 A CA 2.064 54.156 52.037 0.092 0.000 0.627 29 A CB -0.927 18.139 19.000 0.110 0.000 0.815 29 A HN 0.605 nan 8.150 nan 0.000 0.443 30 T N -4.904 109.672 114.554 0.036 0.000 3.065 30 T HA 0.397 4.746 4.350 -0.002 0.000 0.252 30 T C 1.412 176.112 174.700 -0.000 0.000 1.099 30 T CA 1.099 63.220 62.100 0.035 0.000 1.063 30 T CB 0.108 68.924 68.868 -0.088 0.000 0.948 30 T HN 1.688 nan 8.240 nan 0.000 0.506 31 G N 1.860 110.654 108.800 -0.010 0.000 2.155 31 G HA2 -0.236 3.724 3.960 -0.002 0.000 0.257 31 G HA3 -0.236 3.724 3.960 -0.002 0.000 0.257 31 G C -0.049 174.818 174.900 -0.055 0.000 0.983 31 G CA 0.162 45.247 45.100 -0.025 0.000 0.676 31 G HN 0.635 nan 8.290 nan 0.000 0.528 32 K N 0.628 120.984 120.400 -0.073 0.000 2.130 32 K HA 0.447 4.766 4.320 -0.002 0.000 0.268 32 K C -2.564 174.040 176.600 0.007 0.000 0.983 32 K CA -1.957 54.263 56.287 -0.112 0.000 0.893 32 K CB 1.574 33.954 32.500 -0.199 0.000 1.066 32 K HN -0.012 nan 8.250 nan 0.000 0.450 33 P HA 0.030 nan 4.420 nan 0.000 0.267 33 P C -2.030 175.372 177.300 0.170 0.000 1.200 33 P CA -1.012 62.188 63.100 0.165 0.000 0.772 33 P CB 0.084 31.927 31.700 0.237 0.000 0.855 34 P HA -0.156 nan 4.420 nan 0.000 0.220 34 P C 1.210 178.526 177.300 0.027 0.000 1.148 34 P CA 1.368 64.494 63.100 0.043 0.000 0.803 34 P CB -0.063 31.648 31.700 0.018 0.000 0.782 35 Q N -1.866 117.925 119.800 -0.014 0.000 2.234 35 Q HA -0.167 4.172 4.340 -0.002 0.000 0.206 35 Q C 1.483 177.382 176.000 -0.169 0.000 0.980 35 Q CA 1.440 57.175 55.803 -0.114 0.000 0.869 35 Q CB -0.897 27.714 28.738 -0.213 0.000 0.912 35 Q HN 0.432 nan 8.270 nan 0.000 0.436 36 Y N -0.601 119.655 120.300 -0.074 0.000 2.519 36 Y HA 0.034 4.582 4.550 -0.004 0.000 0.287 36 Y C 0.355 176.206 175.900 -0.083 0.000 1.128 36 Y CA -0.234 57.792 58.100 -0.122 0.000 1.282 36 Y CB 0.574 38.935 38.460 -0.164 0.000 1.027 36 Y HN 0.013 nan 8.280 nan 0.000 0.551 37 I N 1.076 121.698 120.570 0.088 0.000 2.352 37 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 37 I C 0.225 176.373 176.117 0.052 0.000 1.036 37 I CA -0.572 60.761 61.300 0.056 0.000 1.336 37 I CB 0.383 38.401 38.000 0.029 0.000 1.407 37 I HN -0.090 nan 8.210 nan 0.000 0.497 38 A N 7.252 130.113 122.820 0.068 0.000 2.342 38 A HA 0.811 5.130 4.320 -0.002 0.000 0.323 38 A C -0.451 177.195 177.584 0.103 0.000 1.125 38 A CA -0.495 51.585 52.037 0.072 0.000 0.785 38 A CB 1.702 20.744 19.000 0.070 0.000 1.221 38 A HN 0.576 nan 8.150 nan 0.000 0.463 39 V N 0.021 119.994 119.914 0.098 0.000 2.876 39 V HA 0.781 4.901 4.120 -0.002 0.000 0.312 39 V C -0.660 175.525 176.094 0.151 0.000 1.085 39 V CA -0.541 61.841 62.300 0.136 0.000 0.945 39 V CB 1.577 33.465 31.823 0.107 0.000 1.017 39 V HN 1.094 nan 8.190 nan 0.000 0.428 40 H N 1.662 120.726 119.070 -0.011 0.000 3.017 40 H HA 0.747 5.302 4.556 -0.002 0.000 0.340 40 H C -2.212 173.089 175.328 -0.045 0.000 1.014 40 H CA -0.572 55.461 56.048 -0.025 0.000 1.341 40 H CB 2.311 32.049 29.762 -0.039 0.000 1.739 40 H HN 0.707 nan 8.280 nan 0.000 0.506 41 V N 6.210 126.211 119.914 0.145 0.000 2.444 41 V HA 0.262 4.382 4.120 -0.002 0.000 0.294 41 V C -0.472 175.631 176.094 0.016 0.000 1.022 41 V CA -0.707 61.621 62.300 0.047 0.000 0.850 41 V CB 1.669 33.617 31.823 0.208 0.000 0.992 41 V HN 0.529 nan 8.190 nan 0.000 0.426 42 V N 7.531 127.391 119.914 -0.090 0.000 2.305 42 V HA 0.402 4.521 4.120 -0.002 0.000 0.275 42 V C -2.148 173.933 176.094 -0.022 0.000 1.020 42 V CA -1.393 60.870 62.300 -0.061 0.000 0.811 42 V CB 1.489 33.222 31.823 -0.150 0.000 1.031 42 V HN 0.698 nan 8.190 nan 0.000 0.439 43 P HA 0.349 nan 4.420 nan 0.000 0.282 43 P C -0.188 177.113 177.300 0.002 0.000 1.287 43 P CA -0.057 63.045 63.100 0.004 0.000 0.792 43 P CB 0.759 32.465 31.700 0.009 0.000 1.163 44 D N -2.717 117.682 120.400 -0.001 0.000 2.945 44 D HA -0.114 4.525 4.640 -0.002 0.000 0.225 44 D C -0.110 176.191 176.300 0.003 0.000 1.158 44 D CA 1.038 55.038 54.000 0.001 0.000 0.805 44 D CB -0.749 40.053 40.800 0.004 0.000 1.098 44 D HN 0.390 nan 8.370 nan 0.000 0.426 45 Q N 0.044 119.845 119.800 0.001 0.000 2.299 45 Q HA 0.359 4.699 4.340 -0.002 0.000 0.246 45 Q C 0.382 176.386 176.000 0.008 0.000 0.935 45 Q CA -0.598 55.207 55.803 0.004 0.000 0.887 45 Q CB 1.185 29.923 28.738 0.000 0.000 1.223 45 Q HN 0.244 nan 8.270 nan 0.000 0.439 46 L N 4.680 125.908 121.223 0.009 0.000 2.334 46 L HA 0.284 4.623 4.340 -0.002 0.000 0.286 46 L C -0.575 176.305 176.870 0.016 0.000 1.108 46 L CA 0.540 55.387 54.840 0.011 0.000 0.875 46 L CB -0.520 41.545 42.059 0.010 0.000 1.246 46 L HN 0.614 nan 8.230 nan 0.000 0.439 47 M N 3.569 123.182 119.600 0.022 0.000 2.622 47 M HA 0.968 5.448 4.480 -0.002 0.000 0.276 47 M C -1.314 175.011 176.300 0.042 0.000 1.265 47 M CA -0.767 54.552 55.300 0.033 0.000 0.850 47 M CB 2.024 34.649 32.600 0.043 0.000 1.720 47 M HN 0.336 nan 8.290 nan 0.000 0.465 48 A N 1.137 123.988 122.820 0.051 0.000 2.475 48 A HA 0.897 5.216 4.320 -0.002 0.000 0.301 48 A C -2.223 175.421 177.584 0.100 0.000 1.059 48 A CA -0.522 51.555 52.037 0.066 0.000 0.710 48 A CB 1.784 20.805 19.000 0.035 0.000 1.288 48 A HN 0.823 nan 8.150 nan 0.000 0.408 49 F N 1.506 121.435 119.950 -0.036 0.000 2.499 49 F HA 0.547 5.073 4.527 -0.001 0.000 0.333 49 F C 1.012 176.782 175.800 -0.050 0.000 1.138 49 F CA 0.399 58.361 58.000 -0.063 0.000 0.945 49 F CB 1.762 40.690 39.000 -0.120 0.000 1.181 49 F HN 1.462 nan 8.300 nan 0.000 0.435 50 G N 3.275 112.034 108.800 -0.068 0.000 2.198 50 G HA2 0.008 3.967 3.960 -0.002 0.000 0.260 50 G HA3 0.008 3.967 3.960 -0.002 0.000 0.260 50 G C 1.075 175.998 174.900 0.039 0.000 1.025 50 G CA 0.576 45.689 45.100 0.022 0.000 0.769 50 G HN 2.195 nan 8.290 nan 0.000 0.507 51 G N -1.986 106.827 108.800 0.021 0.000 2.159 51 G HA2 0.059 4.018 3.960 -0.002 0.000 0.256 51 G HA3 0.059 4.018 3.960 -0.002 0.000 0.256 51 G C 0.459 175.380 174.900 0.036 0.000 0.977 51 G CA 1.432 46.545 45.100 0.022 0.000 0.652 51 G HN 2.234 nan 8.290 nan 0.000 0.531 52 S N -0.479 115.256 115.700 0.059 0.000 2.501 52 S HA 0.692 5.161 4.470 -0.002 0.000 0.301 52 S C 1.130 175.761 174.600 0.053 0.000 1.096 52 S CA 0.706 58.936 58.200 0.051 0.000 1.063 52 S CB 1.670 64.902 63.200 0.053 0.000 1.042 52 S HN 1.363 nan 8.310 nan 0.000 0.494 53 S N 2.543 118.262 115.700 0.031 0.000 2.582 53 S HA 0.282 4.751 4.470 -0.002 0.000 0.234 53 S C 0.178 174.786 174.600 0.013 0.000 0.961 53 S CA -0.524 57.691 58.200 0.026 0.000 0.953 53 S CB -0.184 63.026 63.200 0.017 0.000 0.800 53 S HN 0.696 nan 8.310 nan 0.000 0.471 54 E N 2.976 123.180 120.200 0.007 0.000 2.425 54 E HA 0.245 4.594 4.350 -0.002 0.000 0.258 54 E C -2.541 174.044 176.600 -0.024 0.000 1.151 54 E CA -2.034 54.359 56.400 -0.013 0.000 0.958 54 E CB -0.337 29.350 29.700 -0.023 0.000 0.968 54 E HN 0.207 nan 8.360 nan 0.000 0.451 55 P HA -0.055 nan 4.420 nan 0.000 0.264 55 P C -0.503 176.750 177.300 -0.077 0.000 1.183 55 P CA 0.292 63.363 63.100 -0.048 0.000 0.763 55 P CB 0.300 31.968 31.700 -0.054 0.000 0.807 56 C N 0.997 120.262 119.300 -0.059 0.000 3.332 56 C HA 0.950 5.409 4.460 -0.002 0.000 0.329 56 C C -1.130 173.842 174.990 -0.031 0.000 1.434 56 C CA -1.073 57.889 59.018 -0.092 0.000 1.314 56 C CB 1.216 28.934 27.740 -0.037 0.000 1.664 56 C HN 0.652 nan 8.230 nan 0.000 0.457 57 A N 0.808 123.615 122.820 -0.021 0.000 2.488 57 A HA 0.824 5.143 4.320 -0.002 0.000 0.298 57 A C -1.483 176.155 177.584 0.090 0.000 1.044 57 A CA -0.461 51.595 52.037 0.031 0.000 0.693 57 A CB 0.995 20.016 19.000 0.036 0.000 1.272 57 A HN 1.063 nan 8.150 nan 0.000 0.402 58 L N 1.588 122.862 121.223 0.084 0.000 2.325 58 L HA 0.572 4.911 4.340 -0.002 0.000 0.281 58 L C -0.776 176.112 176.870 0.029 0.000 1.004 58 L CA -0.502 54.406 54.840 0.113 0.000 0.823 58 L CB 1.446 43.573 42.059 0.114 0.000 1.236 58 L HN 0.761 nan 8.230 nan 0.000 0.415 59 C N 0.974 120.294 119.300 0.033 0.000 2.779 59 C HA 0.804 5.263 4.460 -0.002 0.000 0.314 59 C C 0.082 175.041 174.990 -0.052 0.000 1.231 59 C CA -0.655 58.317 59.018 -0.076 0.000 1.652 59 C CB 2.147 29.886 27.740 -0.001 0.000 2.198 59 C HN 0.799 nan 8.230 nan 0.000 0.483 60 S N 0.781 116.429 115.700 -0.087 0.000 2.536 60 S HA 0.753 5.222 4.470 -0.002 0.000 0.287 60 S C -1.373 173.308 174.600 0.134 0.000 1.101 60 S CA -0.424 57.803 58.200 0.044 0.000 0.950 60 S CB 1.631 64.980 63.200 0.249 0.000 1.056 60 S HN 0.612 nan 8.310 nan 0.000 0.481 61 L N 3.462 124.740 121.223 0.091 0.000 2.343 61 L HA 0.596 4.935 4.340 -0.002 0.000 0.278 61 L C -1.610 175.374 176.870 0.189 0.000 0.996 61 L CA -0.179 54.811 54.840 0.249 0.000 0.831 61 L CB 0.806 43.003 42.059 0.230 0.000 1.232 61 L HN 0.708 nan 8.230 nan 0.000 0.413 62 H N 2.577 121.783 119.070 0.227 0.000 2.459 62 H HA 0.795 5.350 4.556 -0.002 0.000 0.332 62 H C -0.627 174.768 175.328 0.111 0.000 1.094 62 H CA -0.332 55.837 56.048 0.203 0.000 1.224 62 H CB 1.817 31.652 29.762 0.122 0.000 1.449 62 H HN 0.573 nan 8.280 nan 0.000 0.484 63 S N 2.339 118.154 115.700 0.192 0.000 2.541 63 S HA 0.438 4.907 4.470 -0.002 0.000 0.271 63 S C -0.885 173.739 174.600 0.040 0.000 1.133 63 S CA -0.816 57.426 58.200 0.070 0.000 0.876 63 S CB 0.732 63.951 63.200 0.031 0.000 1.105 63 S HN 0.560 nan 8.310 nan 0.000 0.470 64 I N 4.429 124.968 120.570 -0.052 0.000 2.329 64 I HA 0.472 4.641 4.170 -0.002 0.000 0.295 64 I C 1.109 177.187 176.117 -0.066 0.000 1.109 64 I CA 0.632 61.893 61.300 -0.066 0.000 1.297 64 I CB -0.305 37.594 38.000 -0.169 0.000 1.433 64 I HN 1.014 nan 8.210 nan 0.000 0.509 65 G N 5.611 114.402 108.800 -0.015 0.000 2.782 65 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.228 65 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.228 65 G C 0.266 175.170 174.900 0.006 0.000 1.372 65 G CA -0.612 44.480 45.100 -0.013 0.000 0.862 65 G HN 0.609 nan 8.290 nan 0.000 0.547 66 K N -2.211 118.195 120.400 0.010 0.000 3.160 66 K HA -0.168 4.151 4.320 -0.002 0.000 0.280 66 K C 0.381 177.056 176.600 0.125 0.000 1.154 66 K CA 1.684 58.005 56.287 0.056 0.000 0.822 66 K CB -1.696 30.849 32.500 0.074 0.000 1.239 66 K HN 0.925 nan 8.250 nan 0.000 0.489 67 I N 0.275 120.881 120.570 0.059 0.000 2.465 67 I HA 0.686 4.855 4.170 -0.002 0.000 0.291 67 I C 0.905 176.992 176.117 -0.050 0.000 1.014 67 I CA -0.098 61.227 61.300 0.042 0.000 1.093 67 I CB 1.771 39.815 38.000 0.073 0.000 1.267 67 I HN 0.276 nan 8.210 nan 0.000 0.431 68 G N 3.014 111.733 108.800 -0.135 0.000 2.328 68 G HA2 0.394 4.353 3.960 -0.002 0.000 0.295 68 G HA3 0.394 4.353 3.960 -0.002 0.000 0.295 68 G C 0.379 175.163 174.900 -0.193 0.000 1.413 68 G CA -0.122 44.896 45.100 -0.136 0.000 0.817 68 G HN 0.714 nan 8.290 nan 0.000 0.546 69 G N 0.198 108.912 108.800 -0.145 0.000 2.628 69 G HA2 0.114 4.073 3.960 -0.002 0.000 0.217 69 G HA3 0.114 4.073 3.960 -0.002 0.000 0.217 69 G C 2.058 176.848 174.900 -0.184 0.000 1.240 69 G CA 2.897 47.911 45.100 -0.143 0.000 0.792 69 G HN 1.719 nan 8.290 nan 0.000 0.593 70 A N -0.149 122.566 122.820 -0.175 0.000 1.929 70 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 70 A C 2.371 179.780 177.584 -0.292 0.000 1.176 70 A CA 1.882 53.807 52.037 -0.187 0.000 0.628 70 A CB -0.386 18.528 19.000 -0.144 0.000 0.816 70 A HN 0.502 nan 8.150 nan 0.000 0.444 71 Q N -0.243 119.334 119.800 -0.372 0.000 2.084 71 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 71 Q C 1.703 177.104 176.000 -0.998 0.000 0.978 71 Q CA 1.489 56.898 55.803 -0.657 0.000 0.844 71 Q CB -0.224 28.172 28.738 -0.571 0.000 0.898 71 Q HN 0.607 nan 8.270 nan 0.000 0.426 72 N N 0.474 118.748 118.700 -0.711 0.000 2.244 72 N HA -0.085 4.654 4.740 -0.002 0.000 0.183 72 N C 1.490 176.724 175.510 -0.460 0.000 1.016 72 N CA 0.934 53.505 53.050 -0.798 0.000 0.866 72 N CB -0.103 37.903 38.487 -0.803 0.000 0.980 72 N HN 0.189 nan 8.380 nan 0.000 0.430 73 R N -0.019 120.298 120.500 -0.305 0.000 2.092 73 R HA 0.019 4.358 4.340 -0.002 0.000 0.231 73 R C 2.181 178.405 176.300 -0.127 0.000 1.119 73 R CA 0.967 56.978 56.100 -0.149 0.000 0.970 73 R CB -0.299 29.931 30.300 -0.118 0.000 0.864 73 R HN 0.135 nan 8.270 nan 0.000 0.440 74 S N -0.125 115.437 115.700 -0.230 0.000 2.368 74 S HA -0.123 4.347 4.470 -0.002 0.000 0.224 74 S C 1.694 176.275 174.600 -0.033 0.000 1.029 74 S CA 0.932 59.034 58.200 -0.163 0.000 0.988 74 S CB -0.145 62.909 63.200 -0.244 0.000 0.838 74 S HN 0.270 nan 8.310 nan 0.000 0.462 75 Y N 2.084 122.345 120.300 -0.066 0.000 2.207 75 Y HA -0.010 4.534 4.550 -0.010 0.000 0.287 75 Y C 3.026 178.971 175.900 0.074 0.000 1.156 75 Y CA 0.780 58.877 58.100 -0.006 0.000 1.182 75 Y CB -1.277 37.202 38.460 0.032 0.000 0.979 75 Y HN 0.237 nan 8.280 nan 0.000 0.521 76 S N -0.302 115.554 115.700 0.259 0.000 2.368 76 S HA -0.187 4.282 4.470 -0.002 0.000 0.224 76 S C 2.077 176.754 174.600 0.129 0.000 1.029 76 S CA 1.370 59.712 58.200 0.237 0.000 0.988 76 S CB -0.197 63.133 63.200 0.217 0.000 0.838 76 S HN 0.427 nan 8.310 nan 0.000 0.462 77 K N 0.791 121.239 120.400 0.080 0.000 2.057 77 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 77 K C 2.165 178.794 176.600 0.050 0.000 1.049 77 K CA 1.070 57.387 56.287 0.049 0.000 0.931 77 K CB -0.257 32.256 32.500 0.022 0.000 0.714 77 K HN 0.235 nan 8.250 nan 0.000 0.440 78 L N 1.330 122.587 121.223 0.057 0.000 1.994 78 L HA -0.130 4.210 4.340 -0.002 0.000 0.208 78 L C 1.929 178.813 176.870 0.023 0.000 1.071 78 L CA 1.608 56.470 54.840 0.037 0.000 0.745 78 L CB -0.330 41.753 42.059 0.041 0.000 0.892 78 L HN 0.209 nan 8.230 nan 0.000 0.431 79 L N -1.682 119.556 121.223 0.025 0.000 2.095 79 L HA -0.188 4.151 4.340 -0.002 0.000 0.204 79 L C 2.580 179.498 176.870 0.079 0.000 1.080 79 L CA 0.978 55.816 54.840 -0.003 0.000 0.759 79 L CB -0.685 41.342 42.059 -0.053 0.000 0.914 79 L HN 0.358 nan 8.230 nan 0.000 0.439 80 C N 0.172 119.524 119.300 0.087 0.000 2.425 80 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 80 C C 2.891 177.917 174.990 0.059 0.000 1.280 80 C CA 0.898 59.962 59.018 0.075 0.000 1.744 80 C CB -1.470 26.307 27.740 0.062 0.000 1.989 80 C HN 0.703 nan 8.230 nan 0.000 0.491 81 G N 0.268 109.099 108.800 0.053 0.000 2.418 81 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 81 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 81 G C 1.559 176.497 174.900 0.063 0.000 1.158 81 G CA 0.574 45.701 45.100 0.045 0.000 0.771 81 G HN 0.521 nan 8.290 nan 0.000 0.545 82 L N -0.160 121.115 121.223 0.087 0.000 2.093 82 L HA 0.068 4.407 4.340 -0.002 0.000 0.208 82 L C 2.860 179.850 176.870 0.201 0.000 1.085 82 L CA 0.416 55.346 54.840 0.150 0.000 0.755 82 L CB -0.314 41.837 42.059 0.153 0.000 0.904 82 L HN 0.174 nan 8.230 nan 0.000 0.435 83 L N -0.574 120.757 121.223 0.180 0.000 2.141 83 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 83 L C 2.822 179.721 176.870 0.048 0.000 1.094 83 L CA 0.995 55.924 54.840 0.148 0.000 0.763 83 L CB -0.655 41.489 42.059 0.142 0.000 0.908 83 L HN 0.235 nan 8.230 nan 0.000 0.437 84 A N -0.184 122.659 122.820 0.037 0.000 1.872 84 A HA -0.229 4.090 4.320 -0.002 0.000 0.214 84 A C 2.271 179.855 177.584 -0.000 0.000 1.187 84 A CA 1.655 53.694 52.037 0.004 0.000 0.614 84 A CB -0.425 18.577 19.000 0.004 0.000 0.826 84 A HN 0.427 nan 8.150 nan 0.000 0.442 85 E N -0.937 119.275 120.200 0.020 0.000 2.072 85 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 85 E C 2.146 178.743 176.600 -0.006 0.000 0.985 85 E CA 0.899 57.308 56.400 0.015 0.000 0.801 85 E CB 0.036 29.758 29.700 0.037 0.000 0.750 85 E HN 0.318 nan 8.360 nan 0.000 0.452 86 R N -0.288 120.206 120.500 -0.011 0.000 2.128 86 R HA 0.136 4.475 4.340 -0.002 0.000 0.211 86 R C 2.051 178.224 176.300 -0.211 0.000 1.067 86 R CA 0.590 56.628 56.100 -0.104 0.000 1.010 86 R CB -0.075 30.151 30.300 -0.123 0.000 0.922 86 R HN 0.278 nan 8.270 nan 0.000 0.457 87 L N 0.097 121.207 121.223 -0.188 0.000 2.766 87 L HA 0.321 4.660 4.340 -0.002 0.000 0.242 87 L C -0.052 176.757 176.870 -0.101 0.000 1.136 87 L CA -0.183 54.546 54.840 -0.185 0.000 0.933 87 L CB 0.247 42.188 42.059 -0.197 0.000 1.241 87 L HN 0.049 nan 8.230 nan 0.000 0.522 88 R N 0.795 121.252 120.500 -0.071 0.000 3.422 88 R HA -0.144 4.195 4.340 -0.002 0.000 0.267 88 R C -0.395 175.873 176.300 -0.054 0.000 1.074 88 R CA 0.497 56.565 56.100 -0.053 0.000 0.718 88 R CB -2.141 28.128 30.300 -0.052 0.000 1.157 88 R HN 0.310 nan 8.270 nan 0.000 0.440 89 I N 0.316 120.855 120.570 -0.052 0.000 2.336 89 I HA 0.114 4.283 4.170 -0.002 0.000 0.292 89 I C 1.033 177.107 176.117 -0.072 0.000 0.991 89 I CA -0.396 60.864 61.300 -0.065 0.000 1.227 89 I CB 1.811 39.777 38.000 -0.057 0.000 1.366 89 I HN 0.049 nan 8.210 nan 0.000 0.466 90 S N 7.113 122.753 115.700 -0.100 0.000 2.533 90 S HA 0.154 4.623 4.470 -0.002 0.000 0.282 90 S C -1.463 173.057 174.600 -0.132 0.000 1.304 90 S CA -1.026 57.111 58.200 -0.105 0.000 1.063 90 S CB 0.846 63.974 63.200 -0.120 0.000 0.881 90 S HN 0.369 nan 8.310 nan 0.000 0.493 91 P HA -0.115 nan 4.420 nan 0.000 0.218 91 P C 0.601 177.823 177.300 -0.130 0.000 1.148 91 P CA 1.069 64.124 63.100 -0.074 0.000 0.822 91 P CB -0.050 31.634 31.700 -0.027 0.000 0.784 92 D N -1.514 118.790 120.400 -0.161 0.000 2.336 92 D HA -0.073 4.566 4.640 -0.002 0.000 0.229 92 D C 0.885 176.877 176.300 -0.513 0.000 1.061 92 D CA 0.345 54.223 54.000 -0.204 0.000 0.875 92 D CB -0.571 40.165 40.800 -0.107 0.000 0.904 92 D HN 0.165 nan 8.370 nan 0.000 0.525 93 R N 0.037 120.137 120.500 -0.668 0.000 2.700 93 R HA 0.339 4.678 4.340 -0.002 0.000 0.377 93 R C -0.866 174.825 176.300 -1.015 0.000 1.130 93 R CA -0.274 55.029 56.100 -1.329 0.000 1.055 93 R CB 1.422 31.261 30.300 -0.769 0.000 1.387 93 R HN -0.007 nan 8.270 nan 0.000 0.580 94 V N 1.318 120.866 119.914 -0.610 0.000 2.588 94 V HA 0.372 4.491 4.120 -0.002 0.000 0.304 94 V C -1.044 175.067 176.094 0.027 0.000 1.042 94 V CA -0.891 61.295 62.300 -0.189 0.000 0.877 94 V CB 1.826 33.622 31.823 -0.044 0.000 0.996 94 V HN 0.096 nan 8.190 nan 0.000 0.425 95 Y N 4.471 124.897 120.300 0.209 0.000 2.377 95 Y HA 0.680 5.229 4.550 -0.003 0.000 0.339 95 Y C 0.048 175.983 175.900 0.059 0.000 1.011 95 Y CA -1.648 56.552 58.100 0.167 0.000 1.093 95 Y CB 1.853 40.424 38.460 0.186 0.000 1.201 95 Y HN 0.443 nan 8.280 nan 0.000 0.455 96 I N 4.111 124.778 120.570 0.161 0.000 2.410 96 I HA 0.297 4.466 4.170 -0.002 0.000 0.286 96 I C -0.664 175.263 176.117 -0.316 0.000 1.009 96 I CA -0.786 60.455 61.300 -0.098 0.000 1.111 96 I CB 1.168 39.047 38.000 -0.202 0.000 1.262 96 I HN 0.466 nan 8.210 nan 0.000 0.443 97 N N 5.790 124.312 118.700 -0.297 0.000 2.422 97 N HA 0.286 5.025 4.740 -0.002 0.000 0.264 97 N C -1.146 173.970 175.510 -0.656 0.000 1.063 97 N CA -0.149 52.647 53.050 -0.423 0.000 0.959 97 N CB 0.867 39.174 38.487 -0.300 0.000 1.087 97 N HN 0.331 nan 8.380 nan 0.000 0.483 98 Y N 1.809 121.857 120.300 -0.420 0.000 2.342 98 Y HA 0.334 4.882 4.550 -0.002 0.000 0.334 98 Y C -0.412 175.140 175.900 -0.581 0.000 1.067 98 Y CA -0.481 57.425 58.100 -0.323 0.000 1.128 98 Y CB 0.867 39.266 38.460 -0.102 0.000 1.200 98 Y HN 0.370 nan 8.280 nan 0.000 0.464 99 Y N 1.255 121.539 120.300 -0.027 0.000 2.338 99 Y HA 0.227 4.775 4.550 -0.002 0.000 0.333 99 Y C -0.499 175.419 175.900 0.031 0.000 0.968 99 Y CA -1.462 56.600 58.100 -0.063 0.000 1.123 99 Y CB 1.405 39.710 38.460 -0.259 0.000 1.165 99 Y HN 0.496 nan 8.280 nan 0.000 0.452 100 D N 4.368 124.872 120.400 0.173 0.000 2.411 100 D HA 0.185 4.824 4.640 -0.002 0.000 0.225 100 D C -0.519 175.863 176.300 0.137 0.000 1.156 100 D CA -0.173 53.904 54.000 0.127 0.000 0.874 100 D CB 0.490 41.336 40.800 0.077 0.000 1.034 100 D HN 0.306 nan 8.370 nan 0.000 0.502 101 M N 2.482 122.167 119.600 0.141 0.000 2.211 101 M HA 0.184 4.663 4.480 -0.002 0.000 0.356 101 M C 0.435 176.789 176.300 0.090 0.000 1.216 101 M CA -0.617 54.763 55.300 0.133 0.000 1.134 101 M CB 0.382 33.070 32.600 0.147 0.000 1.564 101 M HN 0.256 nan 8.290 nan 0.000 0.463 102 N N 1.131 119.885 118.700 0.091 0.000 2.530 102 N HA 0.328 5.067 4.740 -0.002 0.000 0.273 102 N C 0.854 176.425 175.510 0.100 0.000 1.173 102 N CA 0.254 53.352 53.050 0.081 0.000 0.967 102 N CB 1.107 39.641 38.487 0.077 0.000 1.109 102 N HN 0.703 nan 8.380 nan 0.000 0.453 103 A N 3.307 126.187 122.820 0.101 0.000 1.978 103 A HA -0.134 4.185 4.320 -0.002 0.000 0.220 103 A C 1.961 179.665 177.584 0.200 0.000 1.170 103 A CA 1.959 54.091 52.037 0.159 0.000 0.636 103 A CB -1.164 17.926 19.000 0.149 0.000 0.810 103 A HN 0.787 nan 8.150 nan 0.000 0.448 104 A N -0.422 122.484 122.820 0.144 0.000 2.119 104 A HA -0.071 4.249 4.320 -0.002 0.000 0.217 104 A C 1.441 179.094 177.584 0.115 0.000 1.153 104 A CA 1.237 53.349 52.037 0.125 0.000 0.692 104 A CB -0.562 18.498 19.000 0.099 0.000 0.799 104 A HN 0.710 nan 8.150 nan 0.000 0.458 105 N N -0.786 117.987 118.700 0.121 0.000 2.238 105 N HA 0.270 5.009 4.740 -0.002 0.000 0.222 105 N C -1.160 174.425 175.510 0.125 0.000 1.133 105 N CA -0.179 52.933 53.050 0.103 0.000 0.854 105 N CB 1.137 39.676 38.487 0.087 0.000 1.041 105 N HN 0.136 nan 8.380 nan 0.000 0.510 106 V N 0.810 120.837 119.914 0.188 0.000 2.443 106 V HA 0.508 4.627 4.120 -0.002 0.000 0.293 106 V C 0.499 176.749 176.094 0.259 0.000 1.021 106 V CA -1.005 61.445 62.300 0.249 0.000 0.848 106 V CB 1.387 33.424 31.823 0.357 0.000 0.998 106 V HN 0.117 nan 8.190 nan 0.000 0.424 107 G N 3.021 111.923 108.800 0.171 0.000 2.420 107 G HA2 0.566 4.526 3.960 -0.002 0.000 0.284 107 G HA3 0.566 4.526 3.960 -0.002 0.000 0.284 107 G C -1.517 173.496 174.900 0.189 0.000 1.177 107 G CA -0.379 44.787 45.100 0.110 0.000 0.841 107 G HN 0.869 nan 8.290 nan 0.000 0.527 108 W N 2.029 123.225 121.300 -0.174 0.000 3.818 108 W HA 0.379 5.040 4.660 0.003 0.000 0.283 108 W C -0.121 176.279 176.519 -0.199 0.000 1.265 108 W CA -0.813 56.428 57.345 -0.175 0.000 1.226 108 W CB 0.473 29.777 29.460 -0.260 0.000 1.281 108 W HN 0.821 nan 8.180 nan 0.000 0.539 109 N N 5.286 123.429 118.700 -0.928 0.000 2.714 109 N HA -0.302 4.437 4.740 -0.002 0.000 0.253 109 N C 0.197 175.397 175.510 -0.517 0.000 1.024 109 N CA 1.454 53.905 53.050 -0.999 0.000 0.726 109 N CB -0.730 36.632 38.487 -1.875 0.000 0.908 109 N HN 0.796 nan 8.380 nan 0.000 0.542 110 N N -1.973 116.537 118.700 -0.315 0.000 2.936 110 N HA -0.172 4.567 4.740 -0.002 0.000 0.236 110 N C -0.259 175.161 175.510 -0.149 0.000 0.930 110 N CA 1.507 54.440 53.050 -0.196 0.000 0.966 110 N CB -1.172 37.203 38.487 -0.187 0.000 1.090 110 N HN 0.613 nan 8.380 nan 0.000 0.592 111 S N -1.792 113.811 115.700 -0.162 0.000 3.341 111 S HA 0.753 5.222 4.470 -0.002 0.000 0.326 111 S C -0.319 174.229 174.600 -0.086 0.000 1.178 111 S CA 0.442 58.580 58.200 -0.103 0.000 1.002 111 S CB 1.345 64.486 63.200 -0.098 0.000 1.385 111 S HN 0.383 nan 8.310 nan 0.000 0.710 112 T N -1.142 113.371 114.554 -0.068 0.000 2.724 112 T HA 0.632 4.981 4.350 -0.002 0.000 0.274 112 T C -0.282 174.338 174.700 -0.134 0.000 0.984 112 T CA -0.381 61.684 62.100 -0.058 0.000 1.024 112 T CB 0.251 69.152 68.868 0.055 0.000 1.320 112 T HN 0.320 nan 8.240 nan 0.000 0.555 113 F N 0.857 120.893 119.950 0.143 0.000 2.732 113 F HA 0.543 5.071 4.527 0.001 0.000 0.303 113 F C 1.518 177.368 175.800 0.084 0.000 1.110 113 F CA -0.475 57.597 58.000 0.120 0.000 1.355 113 F CB -0.058 38.990 39.000 0.080 0.000 1.081 113 F HN 0.711 nan 8.300 nan 0.000 0.565 114 A N 0.981 123.915 122.820 0.190 0.000 2.478 114 A HA 0.546 4.865 4.320 -0.002 0.000 0.327 114 A C 0.462 178.098 177.584 0.088 0.000 1.431 114 A CA -0.198 51.921 52.037 0.137 0.000 1.014 114 A CB -0.406 18.672 19.000 0.129 0.000 1.143 114 A HN 0.456 nan 8.150 nan 0.000 0.532 115 L N 1.044 122.307 121.223 0.068 0.000 2.808 115 L HA 0.208 4.548 4.340 -0.002 0.000 0.246 115 L C 1.173 178.025 176.870 -0.029 0.000 1.153 115 L CA 0.119 54.978 54.840 0.031 0.000 0.956 115 L CB 0.251 42.340 42.059 0.050 0.000 1.270 115 L HN 0.542 nan 8.230 nan 0.000 0.528 116 E N -1.119 119.027 120.200 -0.089 0.000 2.276 116 E HA 0.141 4.490 4.350 -0.002 0.000 0.193 116 E C 0.322 176.612 176.600 -0.517 0.000 0.983 116 E CA 0.705 56.915 56.400 -0.317 0.000 0.861 116 E CB 0.387 29.828 29.700 -0.433 0.000 0.817 116 E HN 0.309 nan 8.360 nan 0.000 0.485 117 H N 0.000 119.090 119.070 0.033 0.000 2.539 117 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 117 H CA 0.000 56.064 56.048 0.026 0.000 1.023 117 H CB 0.000 29.777 29.762 0.026 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496