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 3jtu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.064 0.000 1.155 1 P CA 0.000 63.106 63.100 0.009 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 2 M N 0.648 120.320 119.600 0.120 0.000 2.326 2 M HA 0.770 5.258 4.480 0.014 0.000 0.292 2 M C -1.714 174.735 176.300 0.248 0.000 1.081 2 M CA -0.690 54.700 55.300 0.151 0.000 0.919 2 M CB 2.818 35.480 32.600 0.104 0.000 1.634 2 M HN 0.229 nan 8.290 nan 0.000 0.451 3 F N 4.917 124.896 119.950 0.047 0.000 2.493 3 F HA 0.755 5.288 4.527 0.010 0.000 0.329 3 F C -1.745 174.088 175.800 0.055 0.000 1.126 3 F CA -1.302 56.719 58.000 0.034 0.000 0.937 3 F CB 1.262 40.251 39.000 -0.018 0.000 1.146 3 F HN 0.550 nan 8.300 nan 0.000 0.442 4 I N 7.205 127.467 120.570 -0.512 0.000 2.433 4 I HA 0.434 4.613 4.170 0.014 0.000 0.292 4 I C -0.905 174.760 176.117 -0.752 0.000 1.001 4 I CA -0.975 60.040 61.300 -0.474 0.000 1.119 4 I CB 1.456 39.334 38.000 -0.203 0.000 1.289 4 I HN 0.267 nan 8.210 nan 0.000 0.438 5 V N 6.406 125.968 119.914 -0.587 0.000 2.444 5 V HA 0.428 4.556 4.120 0.014 0.000 0.294 5 V C -0.038 175.915 176.094 -0.234 0.000 1.022 5 V CA -0.776 61.294 62.300 -0.383 0.000 0.850 5 V CB 1.810 33.510 31.823 -0.204 0.000 0.992 5 V HN 0.655 nan 8.190 nan 0.000 0.426 6 N N 2.610 121.215 118.700 -0.159 0.000 2.408 6 N HA 0.587 5.335 4.740 0.014 0.000 0.280 6 N C -0.592 174.892 175.510 -0.044 0.000 1.002 6 N CA -0.197 52.791 53.050 -0.104 0.000 0.907 6 N CB 2.488 40.927 38.487 -0.081 0.000 1.161 6 N HN 0.684 nan 8.380 nan 0.000 0.488 7 T N 0.030 114.564 114.554 -0.033 0.000 2.894 7 T HA 0.187 4.546 4.350 0.014 0.000 0.309 7 T C 0.159 174.850 174.700 -0.015 0.000 1.208 7 T CA -0.704 61.386 62.100 -0.017 0.000 1.016 7 T CB 0.828 69.685 68.868 -0.020 0.000 1.192 7 T HN 0.574 nan 8.240 nan 0.000 0.491 8 N N 1.925 120.618 118.700 -0.011 0.000 2.398 8 N HA 0.072 4.820 4.740 0.014 0.000 0.188 8 N C 0.454 175.952 175.510 -0.019 0.000 1.122 8 N CA -0.039 53.005 53.050 -0.010 0.000 0.866 8 N CB -0.346 38.140 38.487 -0.002 0.000 0.970 8 N HN 0.319 nan 8.380 nan 0.000 0.462 9 V N 2.344 122.240 119.914 -0.029 0.000 2.673 9 V HA 0.091 4.220 4.120 0.014 0.000 0.303 9 V C -1.929 174.146 176.094 -0.033 0.000 1.046 9 V CA -0.888 61.388 62.300 -0.039 0.000 1.126 9 V CB 0.417 32.204 31.823 -0.060 0.000 0.934 9 V HN 0.144 nan 8.190 nan 0.000 0.487 10 P HA 0.137 nan 4.420 nan 0.000 0.269 10 P C 0.470 177.756 177.300 -0.024 0.000 1.209 10 P CA -0.354 62.733 63.100 -0.023 0.000 0.776 10 P CB 0.533 32.220 31.700 -0.022 0.000 0.876 11 R N 3.949 124.442 120.500 -0.011 0.000 2.105 11 R HA -0.178 4.170 4.340 0.014 0.000 0.239 11 R C 1.845 178.139 176.300 -0.010 0.000 1.135 11 R CA 2.322 58.420 56.100 -0.004 0.000 0.967 11 R CB -1.564 28.741 30.300 0.008 0.000 0.861 11 R HN 0.509 nan 8.270 nan 0.000 0.442 12 A N -0.841 121.971 122.820 -0.013 0.000 2.070 12 A HA -0.046 4.282 4.320 0.014 0.000 0.220 12 A C 1.965 179.531 177.584 -0.029 0.000 1.159 12 A CA 1.659 53.688 52.037 -0.015 0.000 0.656 12 A CB -0.341 18.651 19.000 -0.012 0.000 0.800 12 A HN 0.400 nan 8.150 nan 0.000 0.453 13 S N -0.737 114.937 115.700 -0.044 0.000 2.558 13 S HA 0.140 4.619 4.470 0.014 0.000 0.217 13 S C 0.424 174.956 174.600 -0.113 0.000 0.975 13 S CA -0.083 58.075 58.200 -0.070 0.000 0.912 13 S CB 0.018 63.175 63.200 -0.072 0.000 0.776 13 S HN 0.225 nan 8.310 nan 0.000 0.526 14 V N 4.571 124.425 119.914 -0.099 0.000 2.427 14 V HA 0.211 4.340 4.120 0.014 0.000 0.268 14 V C -2.220 173.824 176.094 -0.084 0.000 1.046 14 V CA -1.995 60.218 62.300 -0.145 0.000 0.970 14 V CB 0.245 32.040 31.823 -0.046 0.000 1.001 14 V HN 0.141 nan 8.190 nan 0.000 0.476 15 P HA 0.053 nan 4.420 nan 0.000 0.266 15 P C 0.556 177.907 177.300 0.085 0.000 1.193 15 P CA -0.048 63.045 63.100 -0.013 0.000 0.770 15 P CB 0.662 32.358 31.700 -0.008 0.000 0.836 16 D N 1.900 122.342 120.400 0.071 0.000 2.092 16 D HA -0.093 4.555 4.640 0.014 0.000 0.193 16 D C 1.802 178.169 176.300 0.112 0.000 0.994 16 D CA 1.743 55.791 54.000 0.080 0.000 0.828 16 D CB -0.568 40.264 40.800 0.053 0.000 0.963 16 D HN 0.545 nan 8.370 nan 0.000 0.450 17 G N -0.757 108.114 108.800 0.118 0.000 3.440 17 G HA2 -0.053 3.915 3.960 0.014 0.000 0.263 17 G HA3 -0.053 3.915 3.960 0.014 0.000 0.263 17 G C 0.823 175.827 174.900 0.174 0.000 1.236 17 G CA -0.429 44.741 45.100 0.117 0.000 0.927 17 G HN 0.065 nan 8.290 nan 0.000 0.530 18 F N 1.061 121.034 119.950 0.038 0.000 2.146 18 F HA 0.059 4.594 4.527 0.013 0.000 0.298 18 F C 2.284 178.122 175.800 0.063 0.000 1.096 18 F CA 0.934 58.963 58.000 0.049 0.000 1.275 18 F CB -0.072 38.958 39.000 0.050 0.000 1.008 18 F HN 0.113 nan 8.300 nan 0.000 0.480 19 L N -0.934 120.299 121.223 0.016 0.000 2.083 19 L HA -0.233 4.116 4.340 0.014 0.000 0.209 19 L C 2.492 179.321 176.870 -0.069 0.000 1.083 19 L CA 1.469 56.265 54.840 -0.073 0.000 0.752 19 L CB -1.007 41.068 42.059 0.027 0.000 0.899 19 L HN 0.052 nan 8.230 nan 0.000 0.433 20 S N -0.586 115.106 115.700 -0.014 0.000 2.383 20 S HA -0.221 4.258 4.470 0.014 0.000 0.227 20 S C 1.876 176.459 174.600 -0.028 0.000 1.026 20 S CA 1.375 59.571 58.200 -0.008 0.000 0.981 20 S CB -0.119 63.092 63.200 0.019 0.000 0.818 20 S HN 0.438 nan 8.310 nan 0.000 0.472 21 E N 1.097 121.276 120.200 -0.036 0.000 2.077 21 E HA -0.112 4.246 4.350 0.014 0.000 0.193 21 E C 1.942 178.481 176.600 -0.101 0.000 0.989 21 E CA 0.866 57.244 56.400 -0.037 0.000 0.800 21 E CB -0.168 29.546 29.700 0.024 0.000 0.746 21 E HN 0.415 nan 8.360 nan 0.000 0.452 22 L N 0.437 121.528 121.223 -0.219 0.000 2.046 22 L HA -0.177 4.171 4.340 0.014 0.000 0.208 22 L C 2.661 179.463 176.870 -0.114 0.000 1.077 22 L CA 1.592 56.301 54.840 -0.219 0.000 0.747 22 L CB -0.590 41.292 42.059 -0.294 0.000 0.896 22 L HN 0.228 nan 8.230 nan 0.000 0.432 23 T N -0.934 113.576 114.554 -0.074 0.000 2.708 23 T HA -0.237 4.121 4.350 0.014 0.000 0.266 23 T C 1.911 176.594 174.700 -0.028 0.000 1.037 23 T CA 1.390 63.471 62.100 -0.031 0.000 1.146 23 T CB -0.184 68.677 68.868 -0.011 0.000 0.865 23 T HN 0.382 nan 8.240 nan 0.000 0.435 24 Q N 0.300 120.083 119.800 -0.027 0.000 2.084 24 Q HA -0.101 4.248 4.340 0.014 0.000 0.202 24 Q C 2.734 178.721 176.000 -0.022 0.000 0.978 24 Q CA 0.963 56.757 55.803 -0.016 0.000 0.844 24 Q CB -0.100 28.633 28.738 -0.008 0.000 0.898 24 Q HN 0.405 nan 8.270 nan 0.000 0.426 25 Q N 0.437 120.214 119.800 -0.037 0.000 2.084 25 Q HA -0.090 4.258 4.340 0.014 0.000 0.202 25 Q C 2.187 178.159 176.000 -0.046 0.000 0.978 25 Q CA 1.103 56.883 55.803 -0.039 0.000 0.844 25 Q CB -0.175 28.531 28.738 -0.053 0.000 0.898 25 Q HN 0.422 nan 8.270 nan 0.000 0.426 26 L N -0.010 121.168 121.223 -0.075 0.000 2.093 26 L HA -0.130 4.218 4.340 0.014 0.000 0.208 26 L C 2.423 179.269 176.870 -0.040 0.000 1.085 26 L CA 0.881 55.669 54.840 -0.086 0.000 0.755 26 L CB -0.575 41.413 42.059 -0.119 0.000 0.904 26 L HN 0.112 nan 8.230 nan 0.000 0.435 27 A N -0.301 122.505 122.820 -0.023 0.000 1.865 27 A HA -0.315 4.014 4.320 0.014 0.000 0.217 27 A C 2.253 179.836 177.584 -0.003 0.000 1.191 27 A CA 2.074 54.107 52.037 -0.007 0.000 0.623 27 A CB -0.662 18.341 19.000 0.005 0.000 0.826 27 A HN 0.492 nan 8.150 nan 0.000 0.444 28 Q N -0.658 119.141 119.800 -0.001 0.000 2.050 28 Q HA -0.133 4.215 4.340 0.014 0.000 0.202 28 Q C 2.175 178.185 176.000 0.016 0.000 0.980 28 Q CA 1.773 57.578 55.803 0.003 0.000 0.840 28 Q CB -0.357 28.381 28.738 0.001 0.000 0.898 28 Q HN 0.595 nan 8.270 nan 0.000 0.424 29 A N 0.168 123.008 122.820 0.034 0.000 1.930 29 A HA -0.150 4.178 4.320 0.014 0.000 0.217 29 A C 2.165 179.838 177.584 0.148 0.000 1.175 29 A CA 1.909 54.003 52.037 0.095 0.000 0.627 29 A CB -0.810 18.282 19.000 0.153 0.000 0.815 29 A HN 0.654 nan 8.150 nan 0.000 0.443 30 T N -4.683 109.929 114.554 0.098 0.000 3.065 30 T HA 0.384 4.742 4.350 0.014 0.000 0.252 30 T C 1.410 176.120 174.700 0.017 0.000 1.099 30 T CA 1.104 63.257 62.100 0.088 0.000 1.063 30 T CB -0.014 68.855 68.868 0.001 0.000 0.948 30 T HN 1.698 nan 8.240 nan 0.000 0.506 31 G N 1.862 110.662 108.800 -0.000 0.000 2.160 31 G HA2 -0.230 3.738 3.960 0.014 0.000 0.251 31 G HA3 -0.230 3.738 3.960 0.014 0.000 0.251 31 G C -0.155 174.713 174.900 -0.053 0.000 1.008 31 G CA 0.223 45.308 45.100 -0.024 0.000 0.724 31 G HN 0.687 nan 8.290 nan 0.000 0.514 32 K N 0.630 120.994 120.400 -0.060 0.000 2.203 32 K HA 0.524 4.852 4.320 0.014 0.000 0.251 32 K C -2.592 173.999 176.600 -0.016 0.000 0.944 32 K CA -2.087 54.138 56.287 -0.104 0.000 0.829 32 K CB 2.448 34.840 32.500 -0.180 0.000 1.125 32 K HN 0.014 nan 8.250 nan 0.000 0.430 33 P HA 0.025 nan 4.420 nan 0.000 0.269 33 P C -2.020 175.370 177.300 0.149 0.000 1.209 33 P CA -1.129 62.046 63.100 0.124 0.000 0.776 33 P CB 0.091 31.910 31.700 0.199 0.000 0.876 34 P HA -0.158 nan 4.420 nan 0.000 0.221 34 P C 1.217 178.548 177.300 0.051 0.000 1.145 34 P CA 1.448 64.582 63.100 0.055 0.000 0.795 34 P CB 0.069 31.787 31.700 0.029 0.000 0.775 35 Q N -1.365 118.453 119.800 0.030 0.000 2.297 35 Q HA -0.146 4.203 4.340 0.014 0.000 0.208 35 Q C 1.644 177.554 176.000 -0.149 0.000 0.981 35 Q CA 1.373 57.132 55.803 -0.073 0.000 0.876 35 Q CB -0.839 27.806 28.738 -0.155 0.000 0.921 35 Q HN 0.435 nan 8.270 nan 0.000 0.446 36 Y N -0.741 119.519 120.300 -0.067 0.000 2.503 36 Y HA 0.071 4.629 4.550 0.014 0.000 0.278 36 Y C 0.407 176.263 175.900 -0.074 0.000 1.111 36 Y CA -0.359 57.671 58.100 -0.117 0.000 1.270 36 Y CB 0.613 38.968 38.460 -0.176 0.000 1.063 36 Y HN 0.001 nan 8.280 nan 0.000 0.548 37 I N 1.216 121.847 120.570 0.101 0.000 2.416 37 I HA 0.264 4.442 4.170 0.014 0.000 0.288 37 I C 0.344 176.496 176.117 0.059 0.000 1.051 37 I CA -0.551 60.787 61.300 0.065 0.000 1.375 37 I CB 0.164 38.188 38.000 0.041 0.000 1.407 37 I HN -0.053 nan 8.210 nan 0.000 0.516 38 A N 7.264 130.126 122.820 0.070 0.000 2.342 38 A HA 0.785 5.113 4.320 0.014 0.000 0.323 38 A C -0.428 177.214 177.584 0.098 0.000 1.125 38 A CA -0.496 51.584 52.037 0.072 0.000 0.785 38 A CB 1.616 20.658 19.000 0.069 0.000 1.221 38 A HN 0.595 nan 8.150 nan 0.000 0.463 39 V N 0.119 120.087 119.914 0.090 0.000 2.876 39 V HA 0.788 4.917 4.120 0.014 0.000 0.312 39 V C -0.664 175.513 176.094 0.138 0.000 1.085 39 V CA -0.538 61.834 62.300 0.121 0.000 0.945 39 V CB 1.589 33.466 31.823 0.089 0.000 1.017 39 V HN 1.086 nan 8.190 nan 0.000 0.428 40 H N 1.731 120.788 119.070 -0.020 0.000 3.083 40 H HA 0.735 5.301 4.556 0.016 0.000 0.339 40 H C -2.207 173.090 175.328 -0.053 0.000 1.020 40 H CA -0.553 55.476 56.048 -0.031 0.000 1.360 40 H CB 2.279 32.016 29.762 -0.041 0.000 1.811 40 H HN 0.717 nan 8.280 nan 0.000 0.493 41 V N 6.129 126.114 119.914 0.119 0.000 2.487 41 V HA 0.264 4.392 4.120 0.014 0.000 0.298 41 V C -0.413 175.669 176.094 -0.020 0.000 1.028 41 V CA -0.720 61.588 62.300 0.014 0.000 0.860 41 V CB 1.712 33.642 31.823 0.178 0.000 0.991 41 V HN 0.528 nan 8.190 nan 0.000 0.427 42 V N 7.429 127.268 119.914 -0.125 0.000 2.305 42 V HA 0.391 4.520 4.120 0.014 0.000 0.275 42 V C -2.130 173.940 176.094 -0.040 0.000 1.020 42 V CA -1.418 60.830 62.300 -0.086 0.000 0.811 42 V CB 1.403 33.124 31.823 -0.170 0.000 1.031 42 V HN 0.705 nan 8.190 nan 0.000 0.439 43 P HA 0.339 nan 4.420 nan 0.000 0.282 43 P C -0.193 177.103 177.300 -0.005 0.000 1.287 43 P CA -0.043 63.054 63.100 -0.006 0.000 0.792 43 P CB 0.760 32.461 31.700 0.002 0.000 1.163 44 D N -2.661 117.735 120.400 -0.008 0.000 2.945 44 D HA -0.113 4.535 4.640 0.014 0.000 0.225 44 D C -0.102 176.197 176.300 -0.002 0.000 1.158 44 D CA 1.037 55.035 54.000 -0.004 0.000 0.805 44 D CB -0.768 40.032 40.800 0.000 0.000 1.098 44 D HN 0.399 nan 8.370 nan 0.000 0.426 45 Q N 0.040 119.838 119.800 -0.004 0.000 2.306 45 Q HA 0.383 4.732 4.340 0.014 0.000 0.241 45 Q C 0.363 176.366 176.000 0.005 0.000 0.948 45 Q CA -0.618 55.185 55.803 -0.000 0.000 0.886 45 Q CB 1.247 29.983 28.738 -0.004 0.000 1.227 45 Q HN 0.243 nan 8.270 nan 0.000 0.457 46 L N 3.589 124.817 121.223 0.008 0.000 2.312 46 L HA 0.315 4.664 4.340 0.014 0.000 0.287 46 L C -0.898 175.983 176.870 0.018 0.000 1.091 46 L CA 0.681 55.528 54.840 0.011 0.000 0.846 46 L CB -0.298 41.767 42.059 0.010 0.000 1.219 46 L HN 0.550 nan 8.230 nan 0.000 0.439 47 M N 4.124 123.739 119.600 0.024 0.000 2.593 47 M HA 0.852 5.340 4.480 0.014 0.000 0.290 47 M C -0.723 175.606 176.300 0.049 0.000 1.244 47 M CA -0.710 54.613 55.300 0.039 0.000 0.857 47 M CB 2.200 34.831 32.600 0.052 0.000 1.738 47 M HN 0.475 nan 8.290 nan 0.000 0.461 48 A N 1.305 124.160 122.820 0.060 0.000 2.435 48 A HA 0.915 5.243 4.320 0.014 0.000 0.304 48 A C -2.121 175.532 177.584 0.116 0.000 1.064 48 A CA -0.487 51.595 52.037 0.075 0.000 0.727 48 A CB 1.534 20.559 19.000 0.041 0.000 1.284 48 A HN 0.740 nan 8.150 nan 0.000 0.415 49 F N 1.427 121.362 119.950 -0.025 0.000 2.539 49 F HA 0.543 5.067 4.527 -0.005 0.000 0.328 49 F C 0.986 176.766 175.800 -0.033 0.000 1.148 49 F CA 0.376 58.349 58.000 -0.046 0.000 0.940 49 F CB 1.887 40.825 39.000 -0.104 0.000 1.194 49 F HN 1.443 nan 8.300 nan 0.000 0.438 50 G N 3.200 112.002 108.800 0.003 0.000 2.203 50 G HA2 0.020 3.988 3.960 0.014 0.000 0.263 50 G HA3 0.020 3.988 3.960 0.014 0.000 0.263 50 G C 1.118 176.053 174.900 0.058 0.000 1.012 50 G CA 0.738 45.876 45.100 0.064 0.000 0.749 50 G HN 2.227 nan 8.290 nan 0.000 0.512 51 G N -2.080 106.743 108.800 0.039 0.000 2.176 51 G HA2 0.069 4.037 3.960 0.014 0.000 0.253 51 G HA3 0.069 4.037 3.960 0.014 0.000 0.253 51 G C 0.493 175.418 174.900 0.042 0.000 0.979 51 G CA 1.454 46.573 45.100 0.032 0.000 0.641 51 G HN 2.285 nan 8.290 nan 0.000 0.530 52 S N -0.443 115.296 115.700 0.066 0.000 2.532 52 S HA 0.701 5.180 4.470 0.014 0.000 0.301 52 S C 1.039 175.673 174.600 0.058 0.000 1.083 52 S CA 0.746 58.978 58.200 0.054 0.000 1.025 52 S CB 1.765 64.997 63.200 0.052 0.000 1.056 52 S HN 1.392 nan 8.310 nan 0.000 0.494 53 S N 2.225 117.945 115.700 0.034 0.000 2.583 53 S HA 0.306 4.784 4.470 0.014 0.000 0.239 53 S C 0.112 174.718 174.600 0.009 0.000 0.966 53 S CA -0.575 57.641 58.200 0.027 0.000 0.973 53 S CB -0.191 63.020 63.200 0.018 0.000 0.794 53 S HN 0.690 nan 8.310 nan 0.000 0.463 54 E N 3.052 123.253 120.200 0.002 0.000 2.425 54 E HA 0.237 4.595 4.350 0.014 0.000 0.258 54 E C -2.551 174.025 176.600 -0.039 0.000 1.151 54 E CA -2.044 54.343 56.400 -0.022 0.000 0.958 54 E CB -0.272 29.409 29.700 -0.032 0.000 0.968 54 E HN 0.198 nan 8.360 nan 0.000 0.451 55 P HA -0.067 nan 4.420 nan 0.000 0.262 55 P C -0.477 176.758 177.300 -0.109 0.000 1.182 55 P CA 0.339 63.399 63.100 -0.067 0.000 0.761 55 P CB 0.251 31.910 31.700 -0.069 0.000 0.795 56 C N 1.365 120.609 119.300 -0.094 0.000 3.332 56 C HA 0.960 5.428 4.460 0.014 0.000 0.329 56 C C -1.134 173.816 174.990 -0.067 0.000 1.434 56 C CA -1.014 57.914 59.018 -0.150 0.000 1.314 56 C CB 1.229 28.900 27.740 -0.115 0.000 1.664 56 C HN 0.657 nan 8.230 nan 0.000 0.457 57 A N 0.632 123.420 122.820 -0.055 0.000 2.547 57 A HA 0.819 5.148 4.320 0.014 0.000 0.297 57 A C -1.622 176.007 177.584 0.076 0.000 1.056 57 A CA -0.451 51.592 52.037 0.010 0.000 0.688 57 A CB 1.003 20.009 19.000 0.010 0.000 1.282 57 A HN 1.101 nan 8.150 nan 0.000 0.400 58 L N 1.378 122.646 121.223 0.076 0.000 2.349 58 L HA 0.607 4.956 4.340 0.014 0.000 0.278 58 L C -0.738 176.146 176.870 0.024 0.000 0.996 58 L CA -0.521 54.387 54.840 0.113 0.000 0.825 58 L CB 1.607 43.740 42.059 0.123 0.000 1.243 58 L HN 0.791 nan 8.230 nan 0.000 0.412 59 C N 0.927 120.244 119.300 0.030 0.000 2.913 59 C HA 0.882 5.350 4.460 0.014 0.000 0.322 59 C C 0.055 175.022 174.990 -0.038 0.000 1.292 59 C CA -0.756 58.216 59.018 -0.078 0.000 1.649 59 C CB 2.084 29.815 27.740 -0.016 0.000 2.139 59 C HN 0.862 nan 8.230 nan 0.000 0.475 60 S N 0.451 116.113 115.700 -0.064 0.000 2.546 60 S HA 0.798 5.276 4.470 0.014 0.000 0.274 60 S C -1.525 173.160 174.600 0.142 0.000 1.121 60 S CA -0.574 57.657 58.200 0.051 0.000 0.887 60 S CB 1.537 64.858 63.200 0.203 0.000 1.094 60 S HN 0.760 nan 8.310 nan 0.000 0.474 61 L N 2.350 123.624 121.223 0.085 0.000 2.372 61 L HA 0.629 4.977 4.340 0.014 0.000 0.274 61 L C -1.560 175.400 176.870 0.150 0.000 0.988 61 L CA -0.184 54.771 54.840 0.191 0.000 0.833 61 L CB 1.068 43.204 42.059 0.128 0.000 1.236 61 L HN 0.942 nan 8.230 nan 0.000 0.410 62 H N 2.504 121.679 119.070 0.175 0.000 2.467 62 H HA 0.786 5.351 4.556 0.015 0.000 0.326 62 H C -0.605 174.777 175.328 0.090 0.000 1.094 62 H CA -0.122 56.019 56.048 0.156 0.000 1.253 62 H CB 1.744 31.540 29.762 0.056 0.000 1.439 62 H HN 0.589 nan 8.280 nan 0.000 0.479 63 S N 2.390 118.200 115.700 0.184 0.000 2.541 63 S HA 0.419 4.898 4.470 0.014 0.000 0.271 63 S C -0.949 173.690 174.600 0.065 0.000 1.133 63 S CA -0.811 57.437 58.200 0.081 0.000 0.876 63 S CB 0.712 63.936 63.200 0.039 0.000 1.105 63 S HN 0.557 nan 8.310 nan 0.000 0.470 64 I N 4.493 125.058 120.570 -0.009 0.000 2.278 64 I HA 0.485 4.663 4.170 0.014 0.000 0.296 64 I C 1.084 177.181 176.117 -0.032 0.000 1.121 64 I CA 0.447 61.734 61.300 -0.021 0.000 1.267 64 I CB -0.272 37.669 38.000 -0.098 0.000 1.447 64 I HN 1.009 nan 8.210 nan 0.000 0.509 65 G N 5.589 114.394 108.800 0.008 0.000 2.760 65 G HA2 -0.221 3.747 3.960 0.014 0.000 0.246 65 G HA3 -0.221 3.747 3.960 0.014 0.000 0.246 65 G C 0.238 175.153 174.900 0.025 0.000 1.359 65 G CA -0.710 44.393 45.100 0.005 0.000 0.861 65 G HN 0.605 nan 8.290 nan 0.000 0.541 66 K N -2.006 118.408 120.400 0.023 0.000 3.069 66 K HA -0.174 4.154 4.320 0.014 0.000 0.267 66 K C 0.361 177.040 176.600 0.132 0.000 1.082 66 K CA 1.676 57.998 56.287 0.060 0.000 0.782 66 K CB -1.513 31.038 32.500 0.085 0.000 1.230 66 K HN 0.844 nan 8.250 nan 0.000 0.488 67 I N 0.252 120.869 120.570 0.078 0.000 2.465 67 I HA 0.667 4.846 4.170 0.014 0.000 0.291 67 I C 0.881 176.992 176.117 -0.010 0.000 1.014 67 I CA -0.061 61.284 61.300 0.076 0.000 1.093 67 I CB 1.832 39.889 38.000 0.095 0.000 1.267 67 I HN 0.298 nan 8.210 nan 0.000 0.431 68 G N 3.044 111.798 108.800 -0.077 0.000 2.316 68 G HA2 0.377 4.346 3.960 0.014 0.000 0.296 68 G HA3 0.377 4.346 3.960 0.014 0.000 0.296 68 G C 0.376 175.192 174.900 -0.141 0.000 1.399 68 G CA -0.144 44.901 45.100 -0.092 0.000 0.833 68 G HN 0.738 nan 8.290 nan 0.000 0.565 69 G N 0.270 109.006 108.800 -0.108 0.000 2.672 69 G HA2 0.101 4.069 3.960 0.014 0.000 0.218 69 G HA3 0.101 4.069 3.960 0.014 0.000 0.218 69 G C 2.114 176.929 174.900 -0.142 0.000 1.238 69 G CA 3.195 48.230 45.100 -0.108 0.000 0.791 69 G HN 1.800 nan 8.290 nan 0.000 0.606 70 A N -0.037 122.701 122.820 -0.137 0.000 1.902 70 A HA -0.076 4.252 4.320 0.014 0.000 0.217 70 A C 2.400 179.841 177.584 -0.237 0.000 1.181 70 A CA 2.085 54.030 52.037 -0.152 0.000 0.623 70 A CB -0.507 18.418 19.000 -0.125 0.000 0.818 70 A HN 0.527 nan 8.150 nan 0.000 0.443 71 Q N -0.385 119.238 119.800 -0.296 0.000 2.084 71 Q HA -0.175 4.173 4.340 0.014 0.000 0.202 71 Q C 1.794 177.358 176.000 -0.728 0.000 0.978 71 Q CA 1.485 56.978 55.803 -0.516 0.000 0.844 71 Q CB -0.246 28.221 28.738 -0.451 0.000 0.898 71 Q HN 0.621 nan 8.270 nan 0.000 0.426 72 N N 0.528 118.928 118.700 -0.501 0.000 2.188 72 N HA -0.092 4.656 4.740 0.014 0.000 0.184 72 N C 1.508 176.810 175.510 -0.345 0.000 1.018 72 N CA 0.959 53.660 53.050 -0.581 0.000 0.858 72 N CB -0.125 37.966 38.487 -0.660 0.000 0.989 72 N HN 0.198 nan 8.380 nan 0.000 0.426 73 R N 0.026 120.387 120.500 -0.231 0.000 2.096 73 R HA -0.011 4.337 4.340 0.014 0.000 0.235 73 R C 2.205 178.444 176.300 -0.102 0.000 1.127 73 R CA 1.095 57.129 56.100 -0.111 0.000 0.968 73 R CB -0.367 29.878 30.300 -0.092 0.000 0.861 73 R HN 0.148 nan 8.270 nan 0.000 0.440 74 S N -0.113 115.465 115.700 -0.204 0.000 2.368 74 S HA -0.131 4.347 4.470 0.014 0.000 0.224 74 S C 1.717 176.268 174.600 -0.082 0.000 1.029 74 S CA 0.964 59.056 58.200 -0.180 0.000 0.988 74 S CB -0.164 62.863 63.200 -0.288 0.000 0.838 74 S HN 0.274 nan 8.310 nan 0.000 0.462 75 Y N 2.060 122.318 120.300 -0.071 0.000 2.165 75 Y HA -0.027 4.530 4.550 0.011 0.000 0.286 75 Y C 3.046 178.988 175.900 0.071 0.000 1.155 75 Y CA 0.979 59.074 58.100 -0.010 0.000 1.164 75 Y CB -1.150 37.325 38.460 0.025 0.000 0.978 75 Y HN 0.240 nan 8.280 nan 0.000 0.513 76 S N -0.382 115.478 115.700 0.266 0.000 2.383 76 S HA -0.178 4.301 4.470 0.014 0.000 0.227 76 S C 2.064 176.745 174.600 0.136 0.000 1.026 76 S CA 1.284 59.633 58.200 0.248 0.000 0.981 76 S CB -0.191 63.152 63.200 0.237 0.000 0.818 76 S HN 0.423 nan 8.310 nan 0.000 0.472 77 K N 0.866 121.316 120.400 0.083 0.000 2.057 77 K HA -0.091 4.238 4.320 0.014 0.000 0.207 77 K C 2.171 178.801 176.600 0.050 0.000 1.049 77 K CA 1.107 57.424 56.287 0.051 0.000 0.931 77 K CB -0.262 32.250 32.500 0.020 0.000 0.714 77 K HN 0.242 nan 8.250 nan 0.000 0.440 78 L N 1.379 122.635 121.223 0.054 0.000 1.994 78 L HA -0.128 4.220 4.340 0.014 0.000 0.208 78 L C 1.967 178.853 176.870 0.027 0.000 1.071 78 L CA 1.586 56.449 54.840 0.037 0.000 0.745 78 L CB -0.334 41.751 42.059 0.043 0.000 0.892 78 L HN 0.211 nan 8.230 nan 0.000 0.431 79 L N -1.641 119.597 121.223 0.024 0.000 2.072 79 L HA -0.196 4.152 4.340 0.014 0.000 0.205 79 L C 2.593 179.517 176.870 0.091 0.000 1.079 79 L CA 1.027 55.861 54.840 -0.010 0.000 0.752 79 L CB -0.712 41.293 42.059 -0.090 0.000 0.906 79 L HN 0.364 nan 8.230 nan 0.000 0.436 80 C N 0.191 119.550 119.300 0.099 0.000 2.425 80 C HA -0.103 4.365 4.460 0.014 0.000 0.277 80 C C 2.907 177.939 174.990 0.069 0.000 1.280 80 C CA 0.894 59.964 59.018 0.087 0.000 1.744 80 C CB -1.517 26.267 27.740 0.072 0.000 1.989 80 C HN 0.707 nan 8.230 nan 0.000 0.491 81 G N 0.338 109.174 108.800 0.060 0.000 2.421 81 G HA2 -0.179 3.789 3.960 0.014 0.000 0.216 81 G HA3 -0.179 3.789 3.960 0.014 0.000 0.216 81 G C 1.562 176.505 174.900 0.072 0.000 1.171 81 G CA 0.657 45.788 45.100 0.051 0.000 0.775 81 G HN 0.521 nan 8.290 nan 0.000 0.543 82 L N -0.136 121.147 121.223 0.101 0.000 2.056 82 L HA 0.018 4.366 4.340 0.014 0.000 0.207 82 L C 2.923 179.920 176.870 0.212 0.000 1.078 82 L CA 0.534 55.477 54.840 0.171 0.000 0.749 82 L CB -0.349 41.824 42.059 0.189 0.000 0.901 82 L HN 0.184 nan 8.230 nan 0.000 0.433 83 L N -0.641 120.700 121.223 0.196 0.000 2.083 83 L HA -0.191 4.157 4.340 0.014 0.000 0.209 83 L C 2.842 179.736 176.870 0.040 0.000 1.083 83 L CA 1.117 56.047 54.840 0.150 0.000 0.752 83 L CB -0.704 41.444 42.059 0.149 0.000 0.899 83 L HN 0.249 nan 8.230 nan 0.000 0.433 84 A N -0.226 122.614 122.820 0.034 0.000 1.873 84 A HA -0.243 4.086 4.320 0.014 0.000 0.215 84 A C 2.285 179.865 177.584 -0.006 0.000 1.186 84 A CA 1.746 53.783 52.037 -0.000 0.000 0.616 84 A CB -0.496 18.505 19.000 0.002 0.000 0.823 84 A HN 0.446 nan 8.150 nan 0.000 0.442 85 E N -0.965 119.244 120.200 0.016 0.000 2.072 85 E HA -0.191 4.167 4.350 0.014 0.000 0.191 85 E C 2.087 178.680 176.600 -0.012 0.000 0.985 85 E CA 0.908 57.314 56.400 0.011 0.000 0.801 85 E CB 0.032 29.754 29.700 0.036 0.000 0.750 85 E HN 0.343 nan 8.360 nan 0.000 0.452 86 R N -0.323 120.161 120.500 -0.026 0.000 2.146 86 R HA 0.149 4.497 4.340 0.014 0.000 0.206 86 R C 2.145 178.302 176.300 -0.239 0.000 1.049 86 R CA 0.477 56.500 56.100 -0.129 0.000 1.029 86 R CB -0.071 30.129 30.300 -0.167 0.000 0.949 86 R HN 0.271 nan 8.270 nan 0.000 0.471 87 L N 0.069 121.162 121.223 -0.217 0.000 2.664 87 L HA 0.303 4.651 4.340 0.014 0.000 0.233 87 L C 0.040 176.842 176.870 -0.114 0.000 1.113 87 L CA -0.115 54.602 54.840 -0.205 0.000 0.896 87 L CB 0.198 42.131 42.059 -0.210 0.000 1.163 87 L HN 0.069 nan 8.230 nan 0.000 0.497 88 R N 0.724 121.174 120.500 -0.083 0.000 3.531 88 R HA -0.140 4.208 4.340 0.014 0.000 0.280 88 R C -0.427 175.835 176.300 -0.064 0.000 1.130 88 R CA 0.454 56.517 56.100 -0.062 0.000 0.757 88 R CB -2.155 28.110 30.300 -0.059 0.000 1.218 88 R HN 0.295 nan 8.270 nan 0.000 0.454 89 I N 0.455 120.987 120.570 -0.063 0.000 2.336 89 I HA 0.109 4.288 4.170 0.014 0.000 0.292 89 I C 1.042 177.110 176.117 -0.082 0.000 0.991 89 I CA -0.342 60.911 61.300 -0.079 0.000 1.227 89 I CB 1.781 39.737 38.000 -0.074 0.000 1.366 89 I HN 0.048 nan 8.210 nan 0.000 0.466 90 S N 7.305 122.940 115.700 -0.109 0.000 2.549 90 S HA 0.146 4.624 4.470 0.014 0.000 0.286 90 S C -1.436 173.085 174.600 -0.131 0.000 1.314 90 S CA -0.976 57.159 58.200 -0.107 0.000 1.062 90 S CB 0.828 63.956 63.200 -0.119 0.000 0.865 90 S HN 0.377 nan 8.310 nan 0.000 0.498 91 P HA -0.105 nan 4.420 nan 0.000 0.219 91 P C 0.573 177.808 177.300 -0.108 0.000 1.146 91 P CA 1.042 64.104 63.100 -0.064 0.000 0.808 91 P CB -0.055 31.635 31.700 -0.017 0.000 0.779 92 D N -1.541 118.777 120.400 -0.136 0.000 2.336 92 D HA -0.060 4.588 4.640 0.014 0.000 0.229 92 D C 0.876 176.919 176.300 -0.428 0.000 1.061 92 D CA 0.280 54.186 54.000 -0.157 0.000 0.875 92 D CB -0.536 40.220 40.800 -0.073 0.000 0.904 92 D HN 0.162 nan 8.370 nan 0.000 0.525 93 R N 0.024 120.147 120.500 -0.629 0.000 2.700 93 R HA 0.332 4.681 4.340 0.014 0.000 0.399 93 R C -0.867 174.797 176.300 -1.059 0.000 1.115 93 R CA -0.263 55.011 56.100 -1.376 0.000 1.058 93 R CB 1.436 31.198 30.300 -0.895 0.000 1.389 93 R HN -0.013 nan 8.270 nan 0.000 0.582 94 V N 1.271 120.844 119.914 -0.568 0.000 2.540 94 V HA 0.386 4.515 4.120 0.014 0.000 0.302 94 V C -1.029 175.078 176.094 0.021 0.000 1.035 94 V CA -0.898 61.292 62.300 -0.183 0.000 0.873 94 V CB 1.796 33.595 31.823 -0.039 0.000 0.992 94 V HN 0.089 nan 8.190 nan 0.000 0.428 95 Y N 4.342 124.775 120.300 0.221 0.000 2.377 95 Y HA 0.688 5.253 4.550 0.025 0.000 0.339 95 Y C 0.054 175.996 175.900 0.070 0.000 1.011 95 Y CA -1.640 56.560 58.100 0.167 0.000 1.093 95 Y CB 1.849 40.411 38.460 0.169 0.000 1.201 95 Y HN 0.431 nan 8.280 nan 0.000 0.455 96 I N 3.973 124.653 120.570 0.183 0.000 2.439 96 I HA 0.292 4.471 4.170 0.014 0.000 0.285 96 I C -0.704 175.252 176.117 -0.269 0.000 1.021 96 I CA -0.789 60.472 61.300 -0.065 0.000 1.091 96 I CB 1.281 39.190 38.000 -0.153 0.000 1.242 96 I HN 0.488 nan 8.210 nan 0.000 0.439 97 N N 5.778 124.324 118.700 -0.257 0.000 2.419 97 N HA 0.301 5.050 4.740 0.014 0.000 0.264 97 N C -1.191 174.005 175.510 -0.523 0.000 1.031 97 N CA -0.189 52.653 53.050 -0.347 0.000 0.951 97 N CB 1.071 39.409 38.487 -0.249 0.000 1.101 97 N HN 0.336 nan 8.380 nan 0.000 0.488 98 Y N 1.866 121.996 120.300 -0.283 0.000 2.330 98 Y HA 0.316 4.873 4.550 0.011 0.000 0.336 98 Y C -0.375 175.283 175.900 -0.403 0.000 1.036 98 Y CA -0.477 57.503 58.100 -0.199 0.000 1.125 98 Y CB 0.828 39.258 38.460 -0.051 0.000 1.194 98 Y HN 0.371 nan 8.280 nan 0.000 0.469 99 Y N 1.397 121.666 120.300 -0.052 0.000 2.331 99 Y HA 0.227 4.785 4.550 0.015 0.000 0.334 99 Y C -0.413 175.499 175.900 0.021 0.000 0.960 99 Y CA -1.340 56.711 58.100 -0.082 0.000 1.130 99 Y CB 1.374 39.650 38.460 -0.307 0.000 1.164 99 Y HN 0.496 nan 8.280 nan 0.000 0.458 100 D N 4.403 124.907 120.400 0.174 0.000 2.411 100 D HA 0.181 4.830 4.640 0.014 0.000 0.225 100 D C -0.549 175.840 176.300 0.150 0.000 1.156 100 D CA -0.151 53.931 54.000 0.136 0.000 0.874 100 D CB 0.505 41.356 40.800 0.085 0.000 1.034 100 D HN 0.321 nan 8.370 nan 0.000 0.502 101 M N 2.572 122.269 119.600 0.161 0.000 2.249 101 M HA 0.187 4.676 4.480 0.014 0.000 0.351 101 M C 0.568 176.934 176.300 0.110 0.000 1.180 101 M CA -0.467 54.927 55.300 0.157 0.000 1.127 101 M CB 0.821 33.529 32.600 0.180 0.000 1.546 101 M HN 0.312 nan 8.290 nan 0.000 0.461 102 N N 1.120 119.884 118.700 0.105 0.000 2.530 102 N HA 0.212 4.960 4.740 0.014 0.000 0.273 102 N C 0.581 176.159 175.510 0.112 0.000 1.173 102 N CA 0.183 53.287 53.050 0.091 0.000 0.967 102 N CB 1.441 39.977 38.487 0.081 0.000 1.109 102 N HN 0.727 nan 8.380 nan 0.000 0.453 103 A N 3.608 126.495 122.820 0.112 0.000 1.978 103 A HA -0.123 4.205 4.320 0.014 0.000 0.220 103 A C 1.983 179.683 177.584 0.193 0.000 1.170 103 A CA 1.947 54.089 52.037 0.175 0.000 0.636 103 A CB -0.648 18.445 19.000 0.155 0.000 0.810 103 A HN 0.787 nan 8.150 nan 0.000 0.448 104 A N -0.370 122.528 122.820 0.130 0.000 2.119 104 A HA -0.074 4.254 4.320 0.014 0.000 0.217 104 A C 1.473 179.113 177.584 0.094 0.000 1.153 104 A CA 1.261 53.359 52.037 0.103 0.000 0.692 104 A CB -0.551 18.496 19.000 0.079 0.000 0.799 104 A HN 0.710 nan 8.150 nan 0.000 0.458 105 N N -0.867 117.897 118.700 0.107 0.000 2.238 105 N HA 0.254 5.002 4.740 0.014 0.000 0.222 105 N C -1.115 174.459 175.510 0.106 0.000 1.133 105 N CA -0.185 52.920 53.050 0.091 0.000 0.854 105 N CB 1.161 39.699 38.487 0.085 0.000 1.041 105 N HN 0.138 nan 8.380 nan 0.000 0.510 106 V N 0.943 120.951 119.914 0.156 0.000 2.407 106 V HA 0.505 4.633 4.120 0.014 0.000 0.291 106 V C 0.487 176.669 176.094 0.146 0.000 1.018 106 V CA -0.964 61.456 62.300 0.199 0.000 0.842 106 V CB 1.327 33.361 31.823 0.353 0.000 0.996 106 V HN 0.105 nan 8.190 nan 0.000 0.426 107 G N 3.160 112.010 108.800 0.084 0.000 2.400 107 G HA2 0.568 4.536 3.960 0.014 0.000 0.301 107 G HA3 0.568 4.536 3.960 0.014 0.000 0.301 107 G C -1.545 173.405 174.900 0.083 0.000 1.154 107 G CA -0.391 44.721 45.100 0.019 0.000 0.852 107 G HN 0.830 nan 8.290 nan 0.000 0.511 108 W N 1.996 123.136 121.300 -0.266 0.000 3.818 108 W HA 0.389 5.058 4.660 0.014 0.000 0.283 108 W C -0.095 176.290 176.519 -0.223 0.000 1.265 108 W CA -0.834 56.370 57.345 -0.235 0.000 1.226 108 W CB 0.528 29.785 29.460 -0.338 0.000 1.281 108 W HN 0.817 nan 8.180 nan 0.000 0.539 109 N N 5.209 123.333 118.700 -0.959 0.000 2.714 109 N HA -0.306 4.442 4.740 0.014 0.000 0.253 109 N C 0.206 175.410 175.510 -0.510 0.000 1.024 109 N CA 1.380 53.825 53.050 -1.009 0.000 0.726 109 N CB -0.689 36.668 38.487 -1.882 0.000 0.908 109 N HN 0.763 nan 8.380 nan 0.000 0.542 110 N N -1.946 116.563 118.700 -0.319 0.000 2.936 110 N HA -0.177 4.571 4.740 0.014 0.000 0.236 110 N C -0.282 175.141 175.510 -0.145 0.000 0.930 110 N CA 1.502 54.435 53.050 -0.195 0.000 0.966 110 N CB -1.178 37.201 38.487 -0.180 0.000 1.090 110 N HN 0.607 nan 8.380 nan 0.000 0.592 111 S N -1.855 113.748 115.700 -0.161 0.000 3.341 111 S HA 0.754 5.232 4.470 0.014 0.000 0.326 111 S C -0.341 174.190 174.600 -0.115 0.000 1.178 111 S CA 0.460 58.598 58.200 -0.104 0.000 1.002 111 S CB 1.311 64.463 63.200 -0.080 0.000 1.385 111 S HN 0.388 nan 8.310 nan 0.000 0.710 112 T N -1.074 113.417 114.554 -0.105 0.000 2.693 112 T HA 0.646 5.004 4.350 0.014 0.000 0.278 112 T C -0.456 174.118 174.700 -0.210 0.000 0.994 112 T CA -0.378 61.636 62.100 -0.143 0.000 1.033 112 T CB 0.286 69.150 68.868 -0.007 0.000 1.342 112 T HN 0.310 nan 8.240 nan 0.000 0.538 113 F N 0.884 120.909 119.950 0.126 0.000 2.660 113 F HA 0.580 5.115 4.527 0.014 0.000 0.302 113 F C 1.391 177.226 175.800 0.059 0.000 1.103 113 F CA -0.715 57.345 58.000 0.099 0.000 1.340 113 F CB -0.141 38.897 39.000 0.064 0.000 1.048 113 F HN 0.726 nan 8.300 nan 0.000 0.551 114 A N 0.963 123.878 122.820 0.157 0.000 2.444 114 A HA 0.577 4.905 4.320 0.014 0.000 0.332 114 A C 0.463 178.066 177.584 0.032 0.000 1.430 114 A CA -0.195 51.898 52.037 0.093 0.000 0.975 114 A CB -0.333 18.716 19.000 0.081 0.000 1.147 114 A HN 0.460 nan 8.150 nan 0.000 0.524 115 L N 0.953 122.182 121.223 0.011 0.000 2.808 115 L HA 0.211 4.560 4.340 0.014 0.000 0.246 115 L C 1.169 177.948 176.870 -0.151 0.000 1.153 115 L CA 0.133 54.955 54.840 -0.029 0.000 0.956 115 L CB 0.279 42.363 42.059 0.041 0.000 1.270 115 L HN 0.540 nan 8.230 nan 0.000 0.528 116 E N -1.089 118.966 120.200 -0.242 0.000 2.276 116 E HA 0.150 4.508 4.350 0.014 0.000 0.193 116 E C 0.100 176.206 176.600 -0.825 0.000 0.983 116 E CA 0.660 56.767 56.400 -0.489 0.000 0.861 116 E CB 0.405 29.784 29.700 -0.535 0.000 0.817 116 E HN 0.276 nan 8.360 nan 0.000 0.485 117 H N -1.111 117.774 119.070 -0.309 0.000 2.946 117 H HA 0.436 5.000 4.556 0.014 0.000 0.365 117 H C -0.224 174.789 175.328 -0.525 0.000 1.197 117 H CA -0.602 55.248 56.048 -0.330 0.000 1.131 117 H CB 1.382 31.073 29.762 -0.120 0.000 1.849 117 H HN 0.027 nan 8.280 nan 0.000 0.555 118 H N 0.000 119.164 119.070 0.156 0.000 2.539 118 H HA 0.000 4.564 4.556 0.014 0.000 0.296 118 H CA 0.000 56.098 56.048 0.084 0.000 1.023 118 H CB 0.000 29.795 29.762 0.055 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496