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 2cvl_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAVKTDRAPA AIGPYAQAVK AGGFVFVSGQ IPLAPDGSLV EGDIRVQTER DATA SEQUENCE VXENLKAVLE AAGSGLSRVV QTTCFLADXE DFPGFNEVYA RYFTPPYPAR DATA SEQUENCE ATVAVKALPR GVRVEVACVA LAE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.638 176.600 0.063 0.000 1.382 2 E CA 0.000 56.433 56.400 0.055 0.000 0.976 2 E CB 0.000 29.732 29.700 0.053 0.000 0.812 3 A N 2.962 125.810 122.820 0.047 0.000 2.388 3 A HA 0.548 4.866 4.320 -0.002 0.000 0.257 3 A C -0.285 177.325 177.584 0.045 0.000 1.095 3 A CA -0.341 51.724 52.037 0.047 0.000 0.791 3 A CB 0.879 19.895 19.000 0.026 0.000 1.029 3 A HN 0.289 nan 8.150 nan 0.000 0.489 4 V N 2.819 122.765 119.914 0.054 0.000 2.427 4 V HA 0.501 4.620 4.120 -0.002 0.000 0.286 4 V C 0.200 176.314 176.094 0.035 0.000 1.034 4 V CA -0.426 61.903 62.300 0.048 0.000 0.893 4 V CB 1.302 33.163 31.823 0.064 0.000 0.982 4 V HN 0.913 nan 8.190 nan 0.000 0.452 5 K N 2.698 123.112 120.400 0.023 0.000 2.541 5 K HA 0.663 4.982 4.320 -0.002 0.000 0.250 5 K C -1.134 175.474 176.600 0.014 0.000 0.950 5 K CA -0.275 56.019 56.287 0.012 0.000 0.805 5 K CB 2.078 34.577 32.500 -0.001 0.000 1.166 5 K HN 0.765 nan 8.250 nan 0.000 0.430 6 T N 1.317 115.881 114.554 0.016 0.000 2.916 6 T HA 0.178 4.527 4.350 -0.002 0.000 0.305 6 T C -0.420 174.289 174.700 0.015 0.000 1.119 6 T CA -0.637 61.473 62.100 0.016 0.000 1.008 6 T CB 1.155 70.037 68.868 0.022 0.000 1.129 6 T HN 0.716 nan 8.240 nan 0.000 0.480 7 D N 2.541 122.949 120.400 0.012 0.000 2.328 7 D HA 0.086 4.724 4.640 -0.002 0.000 0.221 7 D C 1.206 177.516 176.300 0.015 0.000 1.072 7 D CA -0.087 53.920 54.000 0.012 0.000 0.850 7 D CB 0.036 40.841 40.800 0.008 0.000 0.922 7 D HN 0.477 nan 8.370 nan 0.000 0.516 8 R N -0.147 120.364 120.500 0.018 0.000 2.310 8 R HA 0.466 4.805 4.340 -0.002 0.000 0.202 8 R C 0.289 176.604 176.300 0.025 0.000 0.933 8 R CA 0.302 56.414 56.100 0.020 0.000 1.054 8 R CB 0.531 30.842 30.300 0.019 0.000 0.985 8 R HN 0.183 nan 8.270 nan 0.000 0.489 9 A N 0.851 123.688 122.820 0.028 0.000 2.556 9 A HA 0.546 4.865 4.320 -0.002 0.000 0.294 9 A C -2.738 174.869 177.584 0.038 0.000 1.091 9 A CA -1.964 50.094 52.037 0.035 0.000 0.704 9 A CB 1.256 20.283 19.000 0.044 0.000 1.300 9 A HN -0.169 nan 8.150 nan 0.000 0.406 10 P HA 0.254 nan 4.420 nan 0.000 0.262 10 P C 0.008 177.339 177.300 0.052 0.000 1.182 10 P CA 0.620 63.750 63.100 0.050 0.000 0.761 10 P CB 0.510 32.248 31.700 0.062 0.000 0.795 11 A N 3.956 126.794 122.820 0.030 0.000 2.483 11 A HA 0.422 4.740 4.320 -0.002 0.000 0.238 11 A C 0.565 178.141 177.584 -0.013 0.000 1.070 11 A CA 0.037 52.074 52.037 0.000 0.000 0.770 11 A CB -0.177 18.813 19.000 -0.015 0.000 1.008 11 A HN 0.563 nan 8.150 nan 0.000 0.497 12 A N 2.507 125.255 122.820 -0.121 0.000 2.457 12 A HA 0.496 4.814 4.320 -0.002 0.000 0.298 12 A C 0.004 177.339 177.584 -0.415 0.000 1.288 12 A CA -0.176 51.611 52.037 -0.417 0.000 0.956 12 A CB -0.666 17.903 19.000 -0.718 0.000 1.135 12 A HN 0.661 nan 8.150 nan 0.000 0.535 13 I N 3.591 124.054 120.570 -0.177 0.000 2.268 13 I HA 0.526 4.695 4.170 -0.002 0.000 0.290 13 I C 0.924 177.045 176.117 0.007 0.000 1.125 13 I CA 0.434 61.695 61.300 -0.065 0.000 1.236 13 I CB 0.083 38.102 38.000 0.032 0.000 1.469 13 I HN 0.860 nan 8.210 nan 0.000 0.512 14 G N 6.820 115.553 108.800 -0.112 0.000 2.350 14 G HA2 0.032 3.991 3.960 -0.002 0.000 0.282 14 G HA3 0.032 3.991 3.960 -0.002 0.000 0.282 14 G C -2.899 171.980 174.900 -0.034 0.000 1.314 14 G CA -0.729 44.389 45.100 0.031 0.000 0.915 14 G HN 0.252 nan 8.290 nan 0.000 0.499 15 P HA 0.330 nan 4.420 nan 0.000 0.225 15 P C -1.147 176.256 177.300 0.172 0.000 1.768 15 P CA 0.351 63.500 63.100 0.082 0.000 0.943 15 P CB -1.079 30.668 31.700 0.078 0.000 1.936 16 Y N -2.095 118.207 120.300 0.004 0.000 2.624 16 Y HA 0.735 5.284 4.550 -0.002 0.000 0.334 16 Y C -1.624 174.286 175.900 0.017 0.000 1.155 16 Y CA -1.790 56.315 58.100 0.009 0.000 1.046 16 Y CB 0.572 39.037 38.460 0.008 0.000 1.316 16 Y HN 0.095 nan 8.280 nan 0.000 0.457 17 A N 2.070 124.951 122.820 0.101 0.000 2.320 17 A HA 0.439 4.758 4.320 -0.002 0.000 0.334 17 A C 0.358 178.040 177.584 0.164 0.000 1.147 17 A CA -0.869 51.184 52.037 0.027 0.000 0.820 17 A CB 1.485 20.514 19.000 0.048 0.000 1.218 17 A HN 0.990 nan 8.150 nan 0.000 0.482 18 Q N -0.067 119.794 119.800 0.102 0.000 2.096 18 Q HA 0.054 4.392 4.340 -0.002 0.000 0.204 18 Q C 0.649 176.745 176.000 0.159 0.000 0.982 18 Q CA 1.724 57.620 55.803 0.156 0.000 0.850 18 Q CB -0.116 28.679 28.738 0.095 0.000 0.901 18 Q HN 0.904 nan 8.270 nan 0.000 0.422 19 A N -0.829 122.072 122.820 0.135 0.000 2.610 19 A HA 0.623 4.941 4.320 -0.002 0.000 0.291 19 A C -1.606 176.068 177.584 0.150 0.000 1.086 19 A CA -0.663 51.465 52.037 0.153 0.000 0.677 19 A CB 1.780 20.858 19.000 0.130 0.000 1.278 19 A HN -0.049 nan 8.150 nan 0.000 0.414 20 V N 1.290 121.326 119.914 0.204 0.000 2.686 20 V HA 0.410 4.528 4.120 -0.002 0.000 0.306 20 V C -0.578 175.678 176.094 0.269 0.000 1.065 20 V CA -0.680 61.740 62.300 0.201 0.000 0.894 20 V CB 2.023 33.952 31.823 0.176 0.000 1.004 20 V HN 0.831 nan 8.190 nan 0.000 0.424 21 K N 3.451 123.966 120.400 0.192 0.000 2.234 21 K HA 0.855 5.173 4.320 -0.002 0.000 0.277 21 K C -0.401 176.325 176.600 0.210 0.000 1.038 21 K CA -0.205 56.192 56.287 0.184 0.000 0.888 21 K CB 1.820 34.384 32.500 0.106 0.000 1.091 21 K HN 0.870 nan 8.250 nan 0.000 0.467 22 A N 1.167 124.164 122.820 0.296 0.000 2.577 22 A HA 0.594 4.913 4.320 -0.002 0.000 0.297 22 A C 0.321 178.113 177.584 0.347 0.000 1.060 22 A CA -0.203 52.003 52.037 0.282 0.000 0.697 22 A CB 1.247 20.404 19.000 0.262 0.000 1.281 22 A HN 0.748 nan 8.150 nan 0.000 0.402 23 G N 0.282 109.219 108.800 0.228 0.000 2.258 23 G HA2 0.181 4.139 3.960 -0.002 0.000 0.274 23 G HA3 0.181 4.139 3.960 -0.002 0.000 0.274 23 G C 1.784 176.778 174.900 0.156 0.000 1.021 23 G CA 1.730 46.966 45.100 0.227 0.000 0.798 23 G HN 2.994 nan 8.290 nan 0.000 0.507 24 G N -2.955 105.862 108.800 0.030 0.000 2.157 24 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.248 24 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.248 24 G C 0.236 174.874 174.900 -0.436 0.000 0.979 24 G CA 0.593 45.569 45.100 -0.207 0.000 0.650 24 G HN 1.264 nan 8.290 nan 0.000 0.529 25 F N -1.187 118.744 119.950 -0.032 0.000 2.631 25 F HA 0.749 5.275 4.527 -0.002 0.000 0.328 25 F C 0.189 175.869 175.800 -0.200 0.000 1.067 25 F CA -1.248 56.633 58.000 -0.197 0.000 0.969 25 F CB 2.271 40.993 39.000 -0.463 0.000 1.332 25 F HN -0.017 nan 8.300 nan 0.000 0.490 26 V N 1.956 121.828 119.914 -0.070 0.000 2.407 26 V HA 0.349 4.468 4.120 -0.002 0.000 0.291 26 V C -1.109 174.877 176.094 -0.181 0.000 1.018 26 V CA -0.827 61.456 62.300 -0.028 0.000 0.842 26 V CB 1.262 33.100 31.823 0.026 0.000 0.996 26 V HN 0.454 nan 8.190 nan 0.000 0.426 27 F N 3.919 123.938 119.950 0.115 0.000 2.385 27 F HA 0.543 5.069 4.527 -0.003 0.000 0.360 27 F C 0.222 176.074 175.800 0.087 0.000 1.122 27 F CA -0.684 57.366 58.000 0.085 0.000 1.090 27 F CB 1.596 40.634 39.000 0.063 0.000 1.150 27 F HN 0.188 nan 8.300 nan 0.000 0.472 28 V N 3.078 123.113 119.914 0.202 0.000 2.394 28 V HA 0.292 4.411 4.120 -0.002 0.000 0.282 28 V C 0.235 176.427 176.094 0.164 0.000 1.031 28 V CA -0.796 61.604 62.300 0.167 0.000 0.881 28 V CB 1.360 33.261 31.823 0.130 0.000 0.982 28 V HN 0.779 nan 8.190 nan 0.000 0.451 29 S N 2.927 118.722 115.700 0.158 0.000 2.576 29 S HA 0.284 4.753 4.470 -0.002 0.000 0.272 29 S C 0.874 175.529 174.600 0.091 0.000 1.352 29 S CA 0.036 58.306 58.200 0.118 0.000 1.021 29 S CB 0.788 64.077 63.200 0.149 0.000 0.887 29 S HN 1.111 nan 8.310 nan 0.000 0.542 30 G N 1.981 110.805 108.800 0.039 0.000 2.299 30 G HA2 0.205 4.164 3.960 -0.002 0.000 0.256 30 G HA3 0.205 4.164 3.960 -0.002 0.000 0.256 30 G C -0.305 174.621 174.900 0.044 0.000 1.259 30 G CA -0.372 44.760 45.100 0.054 0.000 0.943 30 G HN 0.472 nan 8.290 nan 0.000 0.479 31 Q N 0.877 120.729 119.800 0.086 0.000 2.230 31 Q HA 0.508 4.847 4.340 -0.002 0.000 0.253 31 Q C 0.551 176.594 176.000 0.071 0.000 0.919 31 Q CA -0.350 55.500 55.803 0.078 0.000 0.908 31 Q CB 2.162 30.951 28.738 0.085 0.000 1.245 31 Q HN 0.716 nan 8.270 nan 0.000 0.437 32 I N -1.368 119.234 120.570 0.054 0.000 3.067 32 I HA 0.559 4.728 4.170 -0.002 0.000 0.312 32 I C -2.183 173.963 176.117 0.047 0.000 1.073 32 I CA -2.944 58.385 61.300 0.047 0.000 1.016 32 I CB 2.358 40.372 38.000 0.024 0.000 1.227 32 I HN 0.250 nan 8.210 nan 0.000 0.456 33 P HA 0.213 nan 4.420 nan 0.000 0.232 33 P C -0.759 176.561 177.300 0.034 0.000 1.738 33 P CA 0.362 63.486 63.100 0.041 0.000 0.948 33 P CB -0.230 31.497 31.700 0.046 0.000 1.943 34 L N 0.747 121.991 121.223 0.035 0.000 2.325 34 L HA 0.634 4.972 4.340 -0.002 0.000 0.278 34 L C 0.879 177.768 176.870 0.032 0.000 1.023 34 L CA -1.114 53.746 54.840 0.034 0.000 0.811 34 L CB 1.844 43.926 42.059 0.039 0.000 1.249 34 L HN 0.063 nan 8.230 nan 0.000 0.431 35 A N 3.701 126.538 122.820 0.028 0.000 2.287 35 A HA 0.448 4.767 4.320 -0.002 0.000 0.273 35 A C -1.855 175.745 177.584 0.027 0.000 1.091 35 A CA -1.200 50.853 52.037 0.026 0.000 0.817 35 A CB 0.023 19.037 19.000 0.023 0.000 1.069 35 A HN 0.614 nan 8.150 nan 0.000 0.492 36 P HA -0.166 nan 4.420 nan 0.000 0.217 36 P C 0.470 177.783 177.300 0.021 0.000 1.148 36 P CA 1.700 64.815 63.100 0.024 0.000 0.828 36 P CB 0.010 31.723 31.700 0.021 0.000 0.783 37 D N -1.862 118.550 120.400 0.019 0.000 2.363 37 D HA 0.036 4.674 4.640 -0.002 0.000 0.226 37 D C 1.440 177.751 176.300 0.018 0.000 1.020 37 D CA 0.772 54.782 54.000 0.016 0.000 0.892 37 D CB -1.001 39.807 40.800 0.014 0.000 0.900 37 D HN 0.238 nan 8.370 nan 0.000 0.531 38 G N -0.732 108.081 108.800 0.023 0.000 2.195 38 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.246 38 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.246 38 G C 0.335 175.250 174.900 0.024 0.000 0.984 38 G CA 0.221 45.336 45.100 0.025 0.000 0.633 38 G HN 0.441 nan 8.290 nan 0.000 0.525 39 S N 0.325 116.038 115.700 0.021 0.000 2.565 39 S HA 0.596 5.065 4.470 -0.002 0.000 0.274 39 S C 0.241 174.854 174.600 0.021 0.000 1.309 39 S CA -0.481 57.730 58.200 0.019 0.000 1.043 39 S CB 1.788 64.998 63.200 0.017 0.000 0.939 39 S HN 0.695 nan 8.310 nan 0.000 0.504 40 L N 3.951 125.186 121.223 0.020 0.000 2.416 40 L HA 0.284 4.623 4.340 -0.002 0.000 0.272 40 L C -0.616 176.267 176.870 0.022 0.000 1.161 40 L CA 0.248 55.101 54.840 0.021 0.000 0.845 40 L CB 0.610 42.680 42.059 0.018 0.000 1.119 40 L HN 0.419 nan 8.230 nan 0.000 0.464 41 V N 5.602 125.531 119.914 0.025 0.000 2.353 41 V HA 0.221 4.339 4.120 -0.002 0.000 0.264 41 V C 0.245 176.354 176.094 0.026 0.000 1.049 41 V CA -0.618 61.698 62.300 0.026 0.000 0.896 41 V CB 0.491 32.332 31.823 0.029 0.000 1.025 41 V HN 0.758 nan 8.190 nan 0.000 0.475 42 E N 3.370 123.584 120.200 0.023 0.000 2.331 42 E HA 0.645 4.994 4.350 -0.002 0.000 0.272 42 E C 0.551 177.166 176.600 0.025 0.000 1.036 42 E CA 0.249 56.663 56.400 0.022 0.000 0.864 42 E CB 1.541 31.251 29.700 0.018 0.000 1.035 42 E HN 0.919 nan 8.360 nan 0.000 0.408 43 G N 2.360 111.176 108.800 0.027 0.000 2.359 43 G HA2 0.035 3.994 3.960 -0.002 0.000 0.293 43 G HA3 0.035 3.994 3.960 -0.002 0.000 0.293 43 G C -1.372 173.549 174.900 0.034 0.000 1.300 43 G CA -0.673 44.445 45.100 0.030 0.000 0.888 43 G HN 0.599 nan 8.290 nan 0.000 0.541 44 D N -0.893 119.530 120.400 0.038 0.000 2.380 44 D HA 0.404 5.043 4.640 -0.002 0.000 0.254 44 D C 1.745 178.081 176.300 0.059 0.000 1.288 44 D CA -0.266 53.760 54.000 0.043 0.000 1.008 44 D CB 0.567 41.392 40.800 0.042 0.000 1.099 44 D HN 0.535 nan 8.370 nan 0.000 0.537 45 I N -0.641 119.972 120.570 0.070 0.000 2.264 45 I HA -0.198 3.970 4.170 -0.002 0.000 0.248 45 I C 2.318 178.508 176.117 0.121 0.000 1.111 45 I CA 1.564 62.926 61.300 0.104 0.000 1.382 45 I CB -0.440 37.632 38.000 0.119 0.000 1.060 45 I HN 0.532 nan 8.210 nan 0.000 0.418 46 R N -0.124 120.435 120.500 0.099 0.000 2.070 46 R HA -0.142 4.197 4.340 -0.002 0.000 0.233 46 R C 2.179 178.530 176.300 0.084 0.000 1.137 46 R CA 2.287 58.443 56.100 0.094 0.000 0.945 46 R CB -0.470 29.875 30.300 0.075 0.000 0.845 46 R HN 0.313 nan 8.270 nan 0.000 0.430 47 V N 1.441 121.397 119.914 0.070 0.000 2.332 47 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 47 V C 2.413 178.542 176.094 0.060 0.000 1.055 47 V CA 1.992 64.328 62.300 0.060 0.000 1.038 47 V CB -0.554 31.298 31.823 0.048 0.000 0.651 47 V HN 0.473 nan 8.190 nan 0.000 0.450 48 Q N -0.559 119.282 119.800 0.069 0.000 2.123 48 Q HA -0.147 4.192 4.340 -0.002 0.000 0.199 48 Q C 2.360 178.412 176.000 0.087 0.000 0.966 48 Q CA 1.873 57.719 55.803 0.071 0.000 0.845 48 Q CB -0.363 28.419 28.738 0.074 0.000 0.907 48 Q HN 0.619 nan 8.270 nan 0.000 0.439 49 T N 1.396 116.023 114.554 0.122 0.000 2.821 49 T HA -0.135 4.213 4.350 -0.002 0.000 0.267 49 T C 1.495 176.199 174.700 0.007 0.000 1.046 49 T CA 1.219 63.407 62.100 0.146 0.000 1.139 49 T CB -0.116 68.880 68.868 0.214 0.000 0.871 49 T HN 0.337 nan 8.240 nan 0.000 0.454 50 E N 0.705 120.909 120.200 0.007 0.000 2.077 50 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 50 E C 2.435 178.988 176.600 -0.078 0.000 0.989 50 E CA 0.875 57.252 56.400 -0.038 0.000 0.800 50 E CB -0.115 29.632 29.700 0.078 0.000 0.746 50 E HN 0.139 nan 8.360 nan 0.000 0.452 51 R N 1.284 121.777 120.500 -0.013 0.000 2.081 51 R HA -0.056 4.283 4.340 -0.002 0.000 0.235 51 R C 0.933 177.216 176.300 -0.027 0.000 1.131 51 R CA 0.666 56.763 56.100 -0.005 0.000 0.960 51 R CB -0.589 29.725 30.300 0.022 0.000 0.856 51 R HN -0.076 nan 8.270 nan 0.000 0.436 55 N N 1.726 120.409 118.700 -0.028 0.000 2.142 55 N HA 0.010 4.749 4.740 -0.002 0.000 0.186 55 N C 2.137 177.658 175.510 0.018 0.000 1.023 55 N CA 0.937 53.993 53.050 0.010 0.000 0.852 55 N CB -0.147 38.356 38.487 0.027 0.000 0.998 55 N HN 0.139 nan 8.380 nan 0.000 0.424 56 L N 1.182 122.406 121.223 0.003 0.000 1.989 56 L HA -0.176 4.163 4.340 -0.002 0.000 0.211 56 L C 2.494 179.378 176.870 0.022 0.000 1.071 56 L CA 1.319 56.178 54.840 0.032 0.000 0.749 56 L CB -0.391 41.691 42.059 0.039 0.000 0.890 56 L HN 0.195 nan 8.230 nan 0.000 0.431 57 K N 0.205 120.596 120.400 -0.015 0.000 2.032 57 K HA -0.239 4.080 4.320 -0.002 0.000 0.209 57 K C 2.105 178.717 176.600 0.020 0.000 1.048 57 K CA 1.602 57.891 56.287 0.002 0.000 0.927 57 K CB -0.143 32.369 32.500 0.021 0.000 0.712 57 K HN 0.288 nan 8.250 nan 0.000 0.441 58 A N 0.562 123.396 122.820 0.023 0.000 1.902 58 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 58 A C 2.252 179.856 177.584 0.033 0.000 1.181 58 A CA 1.754 53.807 52.037 0.027 0.000 0.623 58 A CB -0.623 18.393 19.000 0.027 0.000 0.818 58 A HN 0.198 nan 8.150 nan 0.000 0.443 59 V N -0.054 119.885 119.914 0.042 0.000 2.358 59 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 59 V C 2.554 178.680 176.094 0.053 0.000 1.047 59 V CA 1.809 64.141 62.300 0.053 0.000 1.035 59 V CB -0.749 31.116 31.823 0.071 0.000 0.658 59 V HN 0.551 nan 8.190 nan 0.000 0.452 60 L N -0.293 120.962 121.223 0.053 0.000 2.046 60 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 60 L C 2.600 179.493 176.870 0.038 0.000 1.077 60 L CA 1.782 56.654 54.840 0.052 0.000 0.747 60 L CB -0.573 41.521 42.059 0.058 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.432 61 E N -0.116 120.102 120.200 0.030 0.000 2.150 61 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 61 E C 2.215 178.828 176.600 0.022 0.000 0.985 61 E CA 0.975 57.388 56.400 0.022 0.000 0.814 61 E CB -0.133 29.576 29.700 0.016 0.000 0.752 61 E HN 0.495 nan 8.360 nan 0.000 0.466 62 A N 1.118 123.954 122.820 0.027 0.000 2.067 62 A HA 0.045 4.364 4.320 -0.002 0.000 0.219 62 A C 2.180 179.781 177.584 0.029 0.000 1.158 62 A CA 1.224 53.276 52.037 0.026 0.000 0.661 62 A CB -0.171 18.846 19.000 0.028 0.000 0.801 62 A HN 0.243 nan 8.150 nan 0.000 0.452 63 A N -1.868 120.973 122.820 0.035 0.000 2.275 63 A HA 0.435 4.753 4.320 -0.002 0.000 0.212 63 A C 1.691 179.292 177.584 0.028 0.000 1.201 63 A CA 1.077 53.137 52.037 0.038 0.000 0.843 63 A CB -0.712 18.318 19.000 0.051 0.000 0.873 63 A HN 1.763 nan 8.150 nan 0.000 0.492 64 G N -1.049 107.764 108.800 0.021 0.000 2.141 64 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.242 64 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.242 64 G C 0.476 175.382 174.900 0.010 0.000 0.982 64 G CA 0.808 45.916 45.100 0.013 0.000 0.662 64 G HN 1.023 nan 8.290 nan 0.000 0.527 65 S N -1.365 114.345 115.700 0.017 0.000 2.702 65 S HA 0.976 5.444 4.470 -0.002 0.000 0.272 65 S C 0.489 175.103 174.600 0.023 0.000 1.068 65 S CA 0.745 58.955 58.200 0.018 0.000 0.964 65 S CB 1.723 64.938 63.200 0.026 0.000 1.307 65 S HN 1.958 nan 8.310 nan 0.000 0.567 66 G N -0.487 108.334 108.800 0.034 0.000 2.506 66 G HA2 0.386 4.345 3.960 -0.002 0.000 0.292 66 G HA3 0.386 4.345 3.960 -0.002 0.000 0.292 66 G C -0.082 174.856 174.900 0.064 0.000 1.425 66 G CA -0.621 44.500 45.100 0.034 0.000 0.788 66 G HN 0.620 nan 8.290 nan 0.000 0.490 67 L N 0.705 121.954 121.223 0.043 0.000 2.079 67 L HA -0.089 4.249 4.340 -0.002 0.000 0.210 67 L C 3.111 180.100 176.870 0.197 0.000 1.081 67 L CA 2.088 56.979 54.840 0.085 0.000 0.752 67 L CB -0.271 41.686 42.059 -0.170 0.000 0.896 67 L HN 0.666 nan 8.230 nan 0.000 0.433 68 S N -0.543 115.217 115.700 0.101 0.000 2.507 68 S HA -0.093 4.376 4.470 -0.002 0.000 0.235 68 S C 1.817 176.473 174.600 0.094 0.000 0.988 68 S CA 0.477 58.737 58.200 0.101 0.000 0.944 68 S CB -0.234 62.990 63.200 0.040 0.000 0.762 68 S HN 0.413 nan 8.310 nan 0.000 0.526 69 R N 0.687 121.242 120.500 0.092 0.000 2.334 69 R HA 0.295 4.633 4.340 -0.002 0.000 0.216 69 R C -0.336 176.016 176.300 0.087 0.000 0.905 69 R CA -0.030 56.110 56.100 0.066 0.000 1.064 69 R CB 0.179 30.502 30.300 0.037 0.000 1.046 69 R HN 0.318 nan 8.270 nan 0.000 0.508 70 V N 2.451 122.447 119.914 0.136 0.000 2.521 70 V HA -0.033 4.085 4.120 -0.002 0.000 0.286 70 V C 1.536 177.655 176.094 0.042 0.000 1.034 70 V CA 0.245 62.609 62.300 0.108 0.000 1.045 70 V CB 1.434 33.365 31.823 0.180 0.000 0.974 70 V HN 0.101 nan 8.190 nan 0.000 0.480 71 V N 1.359 121.292 119.914 0.032 0.000 3.621 71 V HA 0.364 4.483 4.120 -0.002 0.000 0.263 71 V C 0.331 176.413 176.094 -0.020 0.000 1.272 71 V CA 0.429 62.743 62.300 0.024 0.000 1.080 71 V CB 0.078 31.949 31.823 0.081 0.000 0.816 71 V HN 0.842 nan 8.190 nan 0.000 0.451 72 Q N 1.269 121.043 119.800 -0.043 0.000 2.352 72 Q HA 0.514 4.853 4.340 -0.002 0.000 0.270 72 Q C -1.372 174.601 176.000 -0.045 0.000 1.006 72 Q CA 0.087 55.857 55.803 -0.055 0.000 0.880 72 Q CB 2.609 31.313 28.738 -0.057 0.000 1.392 72 Q HN 0.610 nan 8.270 nan 0.000 0.401 73 T N -0.324 114.203 114.554 -0.045 0.000 2.893 73 T HA 0.704 5.052 4.350 -0.002 0.000 0.291 73 T C -0.637 174.047 174.700 -0.027 0.000 1.028 73 T CA -0.575 61.529 62.100 0.007 0.000 0.995 73 T CB 1.935 70.851 68.868 0.080 0.000 1.051 73 T HN 0.366 nan 8.240 nan 0.000 0.470 74 T N 1.940 116.487 114.554 -0.012 0.000 2.815 74 T HA 0.535 4.883 4.350 -0.002 0.000 0.289 74 T C -0.551 174.027 174.700 -0.203 0.000 1.000 74 T CA -0.542 61.469 62.100 -0.147 0.000 0.958 74 T CB 0.081 68.913 68.868 -0.061 0.000 0.944 74 T HN 0.931 nan 8.240 nan 0.000 0.442 75 C N 3.954 123.017 119.300 -0.395 0.000 2.351 75 C HA 0.743 5.201 4.460 -0.002 0.000 0.326 75 C C -0.511 174.104 174.990 -0.625 0.000 1.272 75 C CA -1.144 57.661 59.018 -0.355 0.000 1.650 75 C CB -0.730 26.850 27.740 -0.267 0.000 2.257 75 C HN 0.813 nan 8.230 nan 0.000 0.505 76 F N 2.823 122.676 119.950 -0.162 0.000 2.482 76 F HA 0.731 5.256 4.527 -0.003 0.000 0.331 76 F C 0.091 175.796 175.800 -0.160 0.000 1.115 76 F CA -0.670 57.256 58.000 -0.123 0.000 0.955 76 F CB 0.773 39.731 39.000 -0.070 0.000 1.136 76 F HN 0.248 nan 8.300 nan 0.000 0.452 77 L N 1.923 123.176 121.223 0.051 0.000 2.341 77 L HA 0.597 4.936 4.340 -0.002 0.000 0.267 77 L C 0.919 177.800 176.870 0.018 0.000 1.009 77 L CA -0.945 53.892 54.840 -0.005 0.000 0.819 77 L CB 2.149 44.207 42.059 -0.001 0.000 1.323 77 L HN 0.794 nan 8.230 nan 0.000 0.425 78 A N 0.424 123.239 122.820 -0.009 0.000 2.066 78 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 78 A C 0.461 178.013 177.584 -0.053 0.000 1.157 78 A CA 1.128 53.154 52.037 -0.018 0.000 0.670 78 A CB -0.182 18.809 19.000 -0.015 0.000 0.804 78 A HN 0.818 nan 8.150 nan 0.000 0.453 82 D N 0.151 120.440 120.400 -0.185 0.000 2.355 82 D HA 0.080 4.719 4.640 -0.002 0.000 0.218 82 D C 1.346 177.765 176.300 0.199 0.000 1.004 82 D CA 0.340 54.343 54.000 0.005 0.000 0.880 82 D CB 0.035 40.839 40.800 0.006 0.000 0.911 82 D HN 0.226 nan 8.370 nan 0.000 0.528 83 F N 1.209 121.182 119.950 0.040 0.000 2.091 83 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 83 F C -0.290 175.584 175.800 0.124 0.000 1.103 83 F CA 0.702 58.749 58.000 0.079 0.000 1.228 83 F CB -1.458 37.552 39.000 0.017 0.000 0.984 83 F HN 0.064 nan 8.300 nan 0.000 0.477 84 P HA -0.142 nan 4.420 nan 0.000 0.214 84 P C 1.661 179.051 177.300 0.149 0.000 1.163 84 P CA 2.003 65.201 63.100 0.163 0.000 0.883 84 P CB -0.368 31.398 31.700 0.109 0.000 0.788 85 G N -1.306 107.590 108.800 0.160 0.000 2.408 85 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.217 85 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.217 85 G C 1.437 176.448 174.900 0.186 0.000 1.150 85 G CA 0.238 45.425 45.100 0.145 0.000 0.776 85 G HN 0.223 nan 8.290 nan 0.000 0.542 86 F N 2.053 122.065 119.950 0.104 0.000 2.102 86 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 86 F C 2.457 178.326 175.800 0.114 0.000 1.105 86 F CA 1.667 59.734 58.000 0.113 0.000 1.239 86 F CB -0.036 39.034 39.000 0.118 0.000 0.991 86 F HN 0.038 nan 8.300 nan 0.000 0.474 87 N N 0.743 119.446 118.700 0.005 0.000 2.166 87 N HA -0.221 4.518 4.740 -0.002 0.000 0.186 87 N C 1.848 177.332 175.510 -0.043 0.000 1.019 87 N CA 1.494 54.469 53.050 -0.125 0.000 0.856 87 N CB -0.615 37.849 38.487 -0.038 0.000 0.993 87 N HN 0.562 nan 8.380 nan 0.000 0.426 88 E N 0.630 120.841 120.200 0.017 0.000 2.058 88 E HA -0.127 4.221 4.350 -0.002 0.000 0.194 88 E C 1.689 178.323 176.600 0.056 0.000 0.997 88 E CA 1.057 57.483 56.400 0.043 0.000 0.801 88 E CB 0.208 29.941 29.700 0.055 0.000 0.746 88 E HN 0.038 nan 8.360 nan 0.000 0.450 89 V N 0.269 120.210 119.914 0.044 0.000 2.323 89 V HA -0.221 3.898 4.120 -0.002 0.000 0.244 89 V C 2.068 178.235 176.094 0.121 0.000 1.041 89 V CA 1.868 64.222 62.300 0.090 0.000 1.025 89 V CB -0.752 31.111 31.823 0.066 0.000 0.656 89 V HN 0.397 nan 8.190 nan 0.000 0.451 90 Y N 1.646 121.824 120.300 -0.204 0.000 2.114 90 Y HA -0.322 4.227 4.550 -0.002 0.000 0.282 90 Y C 2.404 178.355 175.900 0.084 0.000 1.165 90 Y CA 1.935 59.929 58.100 -0.177 0.000 1.148 90 Y CB -0.357 37.767 38.460 -0.560 0.000 0.972 90 Y HN 0.177 nan 8.280 nan 0.000 0.504 91 A N 0.075 123.046 122.820 0.253 0.000 2.125 91 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 91 A C 2.147 179.848 177.584 0.196 0.000 1.156 91 A CA 1.503 53.688 52.037 0.248 0.000 0.671 91 A CB -0.519 18.574 19.000 0.156 0.000 0.794 91 A HN 0.569 nan 8.150 nan 0.000 0.459 92 R N -2.384 118.188 120.500 0.120 0.000 2.161 92 R HA 0.019 4.357 4.340 -0.002 0.000 0.213 92 R C 1.307 177.506 176.300 -0.167 0.000 1.055 92 R CA 1.111 57.205 56.100 -0.011 0.000 0.996 92 R CB -0.183 30.091 30.300 -0.044 0.000 0.901 92 R HN 0.654 nan 8.270 nan 0.000 0.456 93 Y N -1.306 118.870 120.300 -0.208 0.000 2.476 93 Y HA 0.181 4.730 4.550 -0.002 0.000 0.283 93 Y C 0.219 175.780 175.900 -0.565 0.000 1.109 93 Y CA 0.229 58.068 58.100 -0.436 0.000 1.246 93 Y CB 0.515 38.583 38.460 -0.654 0.000 1.068 93 Y HN -0.180 nan 8.280 nan 0.000 0.552 94 F N -0.010 119.957 119.950 0.028 0.000 2.495 94 F HA 0.498 5.023 4.527 -0.003 0.000 0.327 94 F C 0.201 176.132 175.800 0.217 0.000 1.103 94 F CA -1.037 57.008 58.000 0.075 0.000 0.949 94 F CB 1.723 40.737 39.000 0.024 0.000 1.142 94 F HN -0.328 nan 8.300 nan 0.000 0.457 95 T N 0.356 115.041 114.554 0.219 0.000 2.906 95 T HA 0.550 4.899 4.350 -0.002 0.000 0.295 95 T C -3.044 171.416 174.700 -0.400 0.000 1.061 95 T CA -2.904 59.138 62.100 -0.098 0.000 1.000 95 T CB 1.877 70.707 68.868 -0.064 0.000 1.103 95 T HN 0.085 nan 8.240 nan 0.000 0.486 96 P HA 0.164 nan 4.420 nan 0.000 0.261 96 P C -2.038 175.123 177.300 -0.231 0.000 1.173 96 P CA -0.542 62.225 63.100 -0.555 0.000 0.760 96 P CB -0.343 31.103 31.700 -0.424 0.000 0.783 97 P HA 0.120 nan 4.420 nan 0.000 0.276 97 P C -0.838 176.424 177.300 -0.063 0.000 1.243 97 P CA -0.042 62.989 63.100 -0.115 0.000 0.768 97 P CB 0.488 32.167 31.700 -0.035 0.000 0.856 98 Y N 2.996 123.316 120.300 0.033 0.000 2.314 98 Y HA 0.225 4.774 4.550 -0.002 0.000 0.334 98 Y C -1.199 174.678 175.900 -0.038 0.000 1.266 98 Y CA -1.895 56.218 58.100 0.022 0.000 1.391 98 Y CB -0.217 38.270 38.460 0.045 0.000 1.306 98 Y HN 0.352 nan 8.280 nan 0.000 0.558 99 P HA 0.162 nan 4.420 nan 0.000 0.274 99 P C -1.102 176.185 177.300 -0.021 0.000 1.256 99 P CA -0.435 62.634 63.100 -0.052 0.000 0.795 99 P CB 0.535 32.084 31.700 -0.252 0.000 1.038 100 A N 1.551 124.352 122.820 -0.032 0.000 2.332 100 A HA 0.540 4.858 4.320 -0.002 0.000 0.258 100 A C 0.169 177.708 177.584 -0.075 0.000 1.087 100 A CA 0.088 52.100 52.037 -0.041 0.000 0.802 100 A CB -0.003 18.975 19.000 -0.035 0.000 1.042 100 A HN 0.590 nan 8.150 nan 0.000 0.489 101 R N -0.221 120.218 120.500 -0.101 0.000 2.643 101 R HA 0.603 4.942 4.340 -0.002 0.000 0.269 101 R C -1.513 174.687 176.300 -0.168 0.000 1.037 101 R CA -0.237 55.778 56.100 -0.141 0.000 0.894 101 R CB 1.950 32.128 30.300 -0.202 0.000 1.238 101 R HN 1.108 nan 8.270 nan 0.000 0.459 102 A N 1.857 124.560 122.820 -0.196 0.000 2.356 102 A HA 0.696 5.014 4.320 -0.002 0.000 0.310 102 A C -1.225 176.164 177.584 -0.325 0.000 1.075 102 A CA -0.523 51.376 52.037 -0.229 0.000 0.746 102 A CB 2.066 20.946 19.000 -0.199 0.000 1.221 102 A HN 0.585 nan 8.150 nan 0.000 0.443 103 T N 1.614 115.954 114.554 -0.356 0.000 2.921 103 T HA 0.672 5.021 4.350 -0.002 0.000 0.297 103 T C -0.465 174.027 174.700 -0.346 0.000 1.013 103 T CA -0.320 61.509 62.100 -0.451 0.000 0.990 103 T CB 1.346 69.848 68.868 -0.611 0.000 1.023 103 T HN 1.709 nan 8.240 nan 0.000 0.447 104 V N -0.559 119.202 119.914 -0.254 0.000 3.159 104 V HA 1.045 5.163 4.120 -0.002 0.000 0.308 104 V C -1.035 175.140 176.094 0.134 0.000 1.190 104 V CA -1.477 60.813 62.300 -0.016 0.000 1.037 104 V CB 1.656 33.449 31.823 -0.049 0.000 1.060 104 V HN 1.118 nan 8.190 nan 0.000 0.437 105 A N 2.017 124.941 122.820 0.173 0.000 2.304 105 A HA 0.950 5.268 4.320 -0.002 0.000 0.323 105 A C -0.175 177.456 177.584 0.078 0.000 1.195 105 A CA -0.092 52.002 52.037 0.095 0.000 0.826 105 A CB 1.242 20.223 19.000 -0.032 0.000 1.184 105 A HN 2.287 nan 8.150 nan 0.000 0.496 106 V N 0.687 120.649 119.914 0.080 0.000 3.158 106 V HA 0.660 4.779 4.120 -0.002 0.000 0.315 106 V C 1.188 177.292 176.094 0.018 0.000 1.148 106 V CA -0.474 61.865 62.300 0.065 0.000 1.042 106 V CB 1.437 33.318 31.823 0.097 0.000 1.101 106 V HN 0.873 nan 8.190 nan 0.000 0.448 107 K N 1.233 121.636 120.400 0.005 0.000 1.985 107 K HA 0.311 4.630 4.320 -0.002 0.000 0.210 107 K C 0.530 177.119 176.600 -0.018 0.000 1.047 107 K CA 2.014 58.295 56.287 -0.010 0.000 0.932 107 K CB -0.461 32.031 32.500 -0.013 0.000 0.716 107 K HN 1.402 nan 8.250 nan 0.000 0.439 108 A N -0.525 122.279 122.820 -0.027 0.000 2.574 108 A HA 0.595 4.914 4.320 -0.002 0.000 0.297 108 A C -1.519 176.030 177.584 -0.058 0.000 1.062 108 A CA -0.887 51.129 52.037 -0.035 0.000 0.686 108 A CB 1.038 20.018 19.000 -0.034 0.000 1.285 108 A HN 0.158 nan 8.150 nan 0.000 0.403 109 L N 1.164 122.354 121.223 -0.054 0.000 2.303 109 L HA 0.542 4.881 4.340 -0.002 0.000 0.266 109 L C -2.280 174.551 176.870 -0.065 0.000 1.011 109 L CA -2.403 52.390 54.840 -0.078 0.000 0.818 109 L CB 1.972 43.999 42.059 -0.053 0.000 1.326 109 L HN 0.430 nan 8.230 nan 0.000 0.435 110 P HA 0.017 nan 4.420 nan 0.000 0.264 110 P C -0.352 176.929 177.300 -0.031 0.000 1.179 110 P CA 0.020 63.085 63.100 -0.058 0.000 0.763 110 P CB 0.311 31.968 31.700 -0.072 0.000 0.806 111 R N 2.262 122.749 120.500 -0.021 0.000 4.000 111 R HA -0.215 4.124 4.340 -0.002 0.000 0.348 111 R C 1.128 177.424 176.300 -0.008 0.000 1.204 111 R CA 1.293 57.388 56.100 -0.009 0.000 0.987 111 R CB -2.847 27.453 30.300 -0.000 0.000 1.446 111 R HN 1.002 nan 8.270 nan 0.000 0.555 112 G N -0.386 108.406 108.800 -0.014 0.000 2.179 112 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.257 112 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.257 112 G C 0.416 175.313 174.900 -0.004 0.000 1.010 112 G CA 0.687 45.781 45.100 -0.011 0.000 0.736 112 G HN 0.869 nan 8.290 nan 0.000 0.513 113 V N -2.233 117.680 119.914 -0.002 0.000 3.319 113 V HA 0.639 4.758 4.120 -0.002 0.000 0.303 113 V C 1.550 177.650 176.094 0.010 0.000 1.094 113 V CA 0.487 62.793 62.300 0.009 0.000 1.106 113 V CB 1.087 32.918 31.823 0.015 0.000 1.099 113 V HN 0.613 nan 8.190 nan 0.000 0.476 114 R N 0.991 121.504 120.500 0.022 0.000 2.362 114 R HA 0.583 4.921 4.340 -0.002 0.000 0.227 114 R C -0.129 176.187 176.300 0.026 0.000 0.905 114 R CA 0.265 56.377 56.100 0.021 0.000 1.067 114 R CB 0.623 30.938 30.300 0.026 0.000 1.078 114 R HN 0.668 nan 8.270 nan 0.000 0.516 115 V N 0.333 120.272 119.914 0.041 0.000 3.000 115 V HA 0.392 4.510 4.120 -0.002 0.000 0.300 115 V C -2.087 174.054 176.094 0.078 0.000 1.251 115 V CA -0.682 61.646 62.300 0.047 0.000 0.972 115 V CB 2.332 34.214 31.823 0.098 0.000 1.065 115 V HN 0.356 nan 8.190 nan 0.000 0.431 116 E N 4.061 124.326 120.200 0.109 0.000 2.290 116 E HA 0.734 5.082 4.350 -0.002 0.000 0.274 116 E C -2.171 174.577 176.600 0.247 0.000 0.889 116 E CA -0.537 55.952 56.400 0.147 0.000 0.760 116 E CB 2.439 32.187 29.700 0.079 0.000 1.206 116 E HN 0.601 nan 8.360 nan 0.000 0.419 117 V N 2.479 122.531 119.914 0.229 0.000 2.577 117 V HA 0.768 4.886 4.120 -0.002 0.000 0.303 117 V C -0.350 175.875 176.094 0.218 0.000 1.042 117 V CA -0.571 61.884 62.300 0.258 0.000 0.872 117 V CB 1.382 33.400 31.823 0.325 0.000 0.998 117 V HN 0.788 nan 8.190 nan 0.000 0.423 118 A N 3.421 126.372 122.820 0.218 0.000 2.350 118 A HA 1.022 5.340 4.320 -0.002 0.000 0.318 118 A C -0.263 177.411 177.584 0.150 0.000 1.132 118 A CA -0.205 51.938 52.037 0.178 0.000 0.811 118 A CB 1.755 20.869 19.000 0.190 0.000 1.313 118 A HN 1.780 nan 8.150 nan 0.000 0.454 119 C N -1.420 117.958 119.300 0.131 0.000 3.321 119 C HA 0.837 5.295 4.460 -0.002 0.000 0.329 119 C C -1.325 173.697 174.990 0.053 0.000 1.394 119 C CA -0.638 58.434 59.018 0.091 0.000 1.291 119 C CB 0.706 28.512 27.740 0.110 0.000 1.606 119 C HN 0.907 nan 8.230 nan 0.000 0.463 120 V N 1.463 121.369 119.914 -0.014 0.000 2.638 120 V HA 0.893 5.012 4.120 -0.002 0.000 0.306 120 V C 0.380 176.442 176.094 -0.053 0.000 1.052 120 V CA 0.474 62.691 62.300 -0.139 0.000 0.885 120 V CB 1.351 33.017 31.823 -0.260 0.000 0.999 120 V HN 1.600 nan 8.190 nan 0.000 0.424 121 A N 4.273 127.080 122.820 -0.023 0.000 2.479 121 A HA 0.919 5.238 4.320 -0.002 0.000 0.296 121 A C -1.089 176.569 177.584 0.124 0.000 1.121 121 A CA -0.759 51.320 52.037 0.070 0.000 0.743 121 A CB 1.383 20.419 19.000 0.061 0.000 1.323 121 A HN 0.752 nan 8.150 nan 0.000 0.415 122 L N 1.245 122.505 121.223 0.063 0.000 2.397 122 L HA 0.499 4.838 4.340 -0.002 0.000 0.271 122 L C 1.079 177.898 176.870 -0.086 0.000 1.148 122 L CA -0.236 54.547 54.840 -0.096 0.000 0.825 122 L CB 1.276 43.266 42.059 -0.115 0.000 1.117 122 L HN 0.922 nan 8.230 nan 0.000 0.456 123 A N 2.406 125.138 122.820 -0.145 0.000 2.260 123 A HA 0.495 4.814 4.320 -0.002 0.000 0.278 123 A C 0.078 177.620 177.584 -0.069 0.000 1.269 123 A CA -0.227 51.764 52.037 -0.076 0.000 0.824 123 A CB 0.175 19.133 19.000 -0.070 0.000 1.238 123 A HN 0.806 nan 8.150 nan 0.000 0.507 124 E N 0.000 120.175 120.200 -0.042 0.000 2.725 124 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 124 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 124 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440