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 1d5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDYTVHIVD DEEPVRKSLA FMLTMNGFAV KMHQSAEAFL AFAPDVRNGV DATA SEQUENCE LVTXLRMPDM SGVELLRNLG DLKINIPSIV ITGHGDVPMA VEAMKAGAVD DATA SEQUENCE FIEKPFEDTV IIEAIERASE HL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 Q N 1.006 120.831 119.800 0.043 0.000 2.301 2 Q HA 0.571 4.911 4.340 -0.000 0.000 0.267 2 Q C -1.622 174.407 176.000 0.048 0.000 1.035 2 Q CA -0.494 55.371 55.803 0.105 0.000 0.856 2 Q CB 1.824 30.704 28.738 0.237 0.000 1.337 2 Q HN 0.794 nan 8.270 nan 0.000 0.450 3 D N 2.580 123.021 120.400 0.068 0.000 2.638 3 D HA 0.181 4.820 4.640 -0.000 0.000 0.245 3 D C -1.319 175.030 176.300 0.082 0.000 1.176 3 D CA -0.175 53.827 54.000 0.003 0.000 0.996 3 D CB -0.253 40.555 40.800 0.014 0.000 1.012 3 D HN 0.340 nan 8.370 nan 0.000 0.515 4 Y N -1.144 119.190 120.300 0.056 0.000 2.631 4 Y HA 0.798 5.348 4.550 -0.000 0.000 0.328 4 Y C -0.386 175.574 175.900 0.100 0.000 1.118 4 Y CA -1.202 56.953 58.100 0.092 0.000 1.206 4 Y CB 0.964 39.488 38.460 0.107 0.000 1.337 4 Y HN -0.126 nan 8.280 nan 0.000 0.515 5 T N 1.630 116.359 114.554 0.292 0.000 2.824 5 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 5 T C -1.130 173.669 174.700 0.165 0.000 0.993 5 T CA -0.729 61.436 62.100 0.109 0.000 0.967 5 T CB 1.488 70.361 68.868 0.007 0.000 0.960 5 T HN 0.583 nan 8.240 nan 0.000 0.441 6 V N 4.809 124.769 119.914 0.076 0.000 2.385 6 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 6 V C 0.180 176.227 176.094 -0.079 0.000 1.043 6 V CA -0.696 61.650 62.300 0.077 0.000 0.906 6 V CB 0.043 31.893 31.823 0.044 0.000 0.995 6 V HN 0.815 nan 8.190 nan 0.000 0.467 7 H N 5.499 124.638 119.070 0.114 0.000 2.562 7 H HA 0.477 5.033 4.556 -0.000 0.000 0.314 7 H C -0.355 174.967 175.328 -0.011 0.000 1.079 7 H CA -0.215 55.908 56.048 0.125 0.000 1.349 7 H CB 1.710 31.540 29.762 0.113 0.000 1.432 7 H HN 0.486 nan 8.280 nan 0.000 0.479 8 I N 3.934 124.593 120.570 0.148 0.000 2.354 8 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 8 I C -0.183 175.985 176.117 0.086 0.000 0.989 8 I CA -0.730 60.605 61.300 0.059 0.000 1.188 8 I CB 1.661 39.682 38.000 0.035 0.000 1.342 8 I HN 0.140 nan 8.210 nan 0.000 0.457 9 V N 5.458 125.369 119.914 -0.006 0.000 2.531 9 V HA 0.562 4.682 4.120 -0.000 0.000 0.301 9 V C -0.753 175.350 176.094 0.015 0.000 1.034 9 V CA -0.385 61.922 62.300 0.012 0.000 0.865 9 V CB 2.019 33.795 31.823 -0.078 0.000 0.995 9 V HN 0.717 nan 8.190 nan 0.000 0.424 10 D N 2.515 122.939 120.400 0.040 0.000 2.787 10 D HA 0.103 4.743 4.640 -0.000 0.000 0.215 10 D C 0.275 176.599 176.300 0.040 0.000 1.246 10 D CA -0.225 53.795 54.000 0.033 0.000 0.798 10 D CB 2.349 43.164 40.800 0.025 0.000 1.649 10 D HN 0.664 nan 8.370 nan 0.000 0.507 11 D N 1.552 121.974 120.400 0.037 0.000 2.224 11 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 11 D C -0.254 176.062 176.300 0.025 0.000 0.965 11 D CA 0.590 54.611 54.000 0.034 0.000 0.852 11 D CB 0.384 41.202 40.800 0.030 0.000 0.947 11 D HN 0.378 nan 8.370 nan 0.000 0.494 12 E N 1.359 121.572 120.200 0.022 0.000 2.052 12 E HA 0.061 4.411 4.350 -0.000 0.000 0.283 12 E C 0.689 177.296 176.600 0.011 0.000 1.071 12 E CA -0.201 56.208 56.400 0.015 0.000 0.851 12 E CB 1.478 31.187 29.700 0.015 0.000 1.066 12 E HN 0.259 nan 8.360 nan 0.000 0.396 13 E N 4.444 124.649 120.200 0.008 0.000 2.070 13 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 13 E C -0.832 175.766 176.600 -0.003 0.000 1.004 13 E CA 1.389 57.791 56.400 0.003 0.000 0.805 13 E CB -0.268 29.431 29.700 -0.001 0.000 0.744 13 E HN 0.354 nan 8.360 nan 0.000 0.451 14 P HA -0.140 nan 4.420 nan 0.000 0.216 14 P C 1.409 178.699 177.300 -0.017 0.000 1.150 14 P CA 1.077 64.166 63.100 -0.019 0.000 0.837 14 P CB 0.064 31.750 31.700 -0.023 0.000 0.786 15 V N -0.070 119.838 119.914 -0.010 0.000 2.379 15 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 15 V C 2.665 178.760 176.094 0.002 0.000 1.044 15 V CA 1.587 63.880 62.300 -0.011 0.000 1.036 15 V CB -1.033 30.785 31.823 -0.008 0.000 0.664 15 V HN 0.054 nan 8.190 nan 0.000 0.453 16 R N 0.605 121.111 120.500 0.009 0.000 2.083 16 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 16 R C 2.397 178.711 176.300 0.023 0.000 1.137 16 R CA 1.933 58.044 56.100 0.018 0.000 0.951 16 R CB -0.190 30.122 30.300 0.020 0.000 0.851 16 R HN 0.459 nan 8.270 nan 0.000 0.434 17 K N -0.160 120.250 120.400 0.017 0.000 2.097 17 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 17 K C 2.232 178.868 176.600 0.059 0.000 1.049 17 K CA 1.587 57.891 56.287 0.028 0.000 0.933 17 K CB -0.221 32.278 32.500 -0.002 0.000 0.717 17 K HN 0.104 nan 8.250 nan 0.000 0.442 18 S N 1.095 116.814 115.700 0.032 0.000 2.359 18 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 18 S C 1.917 176.578 174.600 0.102 0.000 1.035 18 S CA 1.135 59.366 58.200 0.052 0.000 1.018 18 S CB -0.206 62.995 63.200 0.001 0.000 0.876 18 S HN 0.241 nan 8.310 nan 0.000 0.448 19 L N 1.718 122.979 121.223 0.063 0.000 2.056 19 L HA 0.227 4.567 4.340 -0.000 0.000 0.207 19 L C 2.519 179.423 176.870 0.057 0.000 1.078 19 L CA 2.003 56.878 54.840 0.059 0.000 0.749 19 L CB -1.359 40.727 42.059 0.044 0.000 0.901 19 L HN 0.346 nan 8.230 nan 0.000 0.433 20 A N -0.958 121.901 122.820 0.065 0.000 1.902 20 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 20 A C 2.273 179.913 177.584 0.092 0.000 1.181 20 A CA 1.774 53.845 52.037 0.056 0.000 0.623 20 A CB -1.153 17.875 19.000 0.048 0.000 0.818 20 A HN 0.532 nan 8.150 nan 0.000 0.443 21 F N -0.094 119.853 119.950 -0.005 0.000 2.102 21 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 21 F C 2.296 178.104 175.800 0.014 0.000 1.105 21 F CA 2.268 60.269 58.000 0.001 0.000 1.239 21 F CB -0.201 38.797 39.000 -0.004 0.000 0.991 21 F HN 0.236 nan 8.300 nan 0.000 0.474 22 M N 0.402 120.026 119.600 0.040 0.000 2.080 22 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 22 M C 2.182 178.434 176.300 -0.080 0.000 1.068 22 M CA 1.893 57.158 55.300 -0.057 0.000 1.109 22 M CB -0.992 31.647 32.600 0.065 0.000 1.342 22 M HN 0.350 nan 8.290 nan 0.000 0.405 23 L N -0.742 120.458 121.223 -0.038 0.000 2.046 23 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 23 L C 2.320 179.247 176.870 0.095 0.000 1.077 23 L CA 1.653 56.491 54.840 -0.003 0.000 0.747 23 L CB -1.177 40.814 42.059 -0.112 0.000 0.896 23 L HN 0.293 nan 8.230 nan 0.000 0.432 24 T N -0.504 114.039 114.554 -0.017 0.000 2.746 24 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 24 T C 1.916 176.548 174.700 -0.113 0.000 1.039 24 T CA 1.146 63.218 62.100 -0.047 0.000 1.142 24 T CB -0.084 68.738 68.868 -0.078 0.000 0.866 24 T HN 0.127 nan 8.240 nan 0.000 0.444 25 M N 1.471 120.925 119.600 -0.243 0.000 2.374 25 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 25 M C 1.258 177.494 176.300 -0.105 0.000 1.067 25 M CA 0.870 56.013 55.300 -0.261 0.000 1.103 25 M CB -0.796 31.530 32.600 -0.457 0.000 1.402 25 M HN 0.197 nan 8.290 nan 0.000 0.444 26 N N 0.040 118.739 118.700 -0.001 0.000 2.279 26 N HA 0.175 4.915 4.740 -0.000 0.000 0.226 26 N C 0.898 176.422 175.510 0.023 0.000 1.126 26 N CA 0.563 53.660 53.050 0.078 0.000 0.846 26 N CB 0.616 39.234 38.487 0.218 0.000 1.050 26 N HN 0.497 nan 8.380 nan 0.000 0.502 27 G N 0.768 109.542 108.800 -0.044 0.000 2.162 27 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.260 27 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.260 27 G C -0.025 174.723 174.900 -0.253 0.000 0.976 27 G CA -0.098 44.904 45.100 -0.163 0.000 0.655 27 G HN 0.268 nan 8.290 nan 0.000 0.533 28 F N 1.236 121.115 119.950 -0.117 0.000 2.382 28 F HA 0.633 5.160 4.527 -0.000 0.000 0.331 28 F C 0.990 176.700 175.800 -0.151 0.000 1.121 28 F CA -0.096 57.813 58.000 -0.152 0.000 1.183 28 F CB 1.188 40.126 39.000 -0.104 0.000 1.207 28 F HN 0.276 nan 8.300 nan 0.000 0.555 29 A N 2.668 125.475 122.820 -0.023 0.000 2.362 29 A HA 0.619 4.939 4.320 -0.000 0.000 0.276 29 A C -0.690 176.886 177.584 -0.013 0.000 1.153 29 A CA -0.381 51.627 52.037 -0.049 0.000 0.813 29 A CB 0.067 19.009 19.000 -0.097 0.000 1.081 29 A HN 0.547 nan 8.150 nan 0.000 0.507 30 V N 2.503 122.401 119.914 -0.027 0.000 2.914 30 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 30 V C -0.123 175.916 176.094 -0.091 0.000 1.084 30 V CA -0.786 61.484 62.300 -0.051 0.000 0.963 30 V CB 2.213 34.026 31.823 -0.016 0.000 1.025 30 V HN 0.943 nan 8.190 nan 0.000 0.432 31 K N 3.235 123.559 120.400 -0.128 0.000 2.565 31 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 31 K C -1.445 175.079 176.600 -0.127 0.000 0.956 31 K CA -0.582 55.615 56.287 -0.149 0.000 0.809 31 K CB 1.885 34.282 32.500 -0.172 0.000 1.267 31 K HN 0.711 nan 8.250 nan 0.000 0.438 32 M N 3.072 122.565 119.600 -0.178 0.000 2.342 32 M HA 0.366 4.846 4.480 -0.000 0.000 0.332 32 M C -0.422 175.676 176.300 -0.337 0.000 1.166 32 M CA -0.584 54.642 55.300 -0.124 0.000 1.086 32 M CB 1.258 33.822 32.600 -0.061 0.000 1.541 32 M HN 0.459 nan 8.290 nan 0.000 0.462 33 H N 1.309 120.399 119.070 0.034 0.000 2.667 33 H HA 0.200 4.756 4.556 -0.000 0.000 0.353 33 H C -0.249 175.105 175.328 0.044 0.000 1.072 33 H CA -0.452 55.629 56.048 0.054 0.000 1.214 33 H CB 1.869 31.724 29.762 0.155 0.000 1.600 33 H HN 0.744 nan 8.280 nan 0.000 0.527 34 Q N 1.195 121.067 119.800 0.119 0.000 2.226 34 Q HA -0.036 4.303 4.340 -0.000 0.000 0.204 34 Q C 0.342 176.397 176.000 0.092 0.000 0.975 34 Q CA 1.080 56.930 55.803 0.079 0.000 0.866 34 Q CB 0.367 29.136 28.738 0.052 0.000 0.915 34 Q HN 0.618 nan 8.270 nan 0.000 0.440 35 S N -3.246 112.531 115.700 0.129 0.000 2.615 35 S HA 0.584 5.054 4.470 -0.000 0.000 0.269 35 S C 0.197 174.882 174.600 0.142 0.000 1.161 35 S CA -0.415 57.851 58.200 0.109 0.000 0.817 35 S CB 1.131 64.380 63.200 0.083 0.000 1.131 35 S HN 0.018 nan 8.310 nan 0.000 0.467 36 A N 0.797 123.686 122.820 0.114 0.000 1.930 36 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 36 A C 1.767 179.439 177.584 0.146 0.000 1.175 36 A CA 1.947 54.066 52.037 0.137 0.000 0.627 36 A CB -1.276 17.782 19.000 0.096 0.000 0.815 36 A HN 0.863 nan 8.150 nan 0.000 0.443 37 E N 0.449 120.710 120.200 0.102 0.000 2.058 37 E HA -0.108 4.241 4.350 -0.000 0.000 0.194 37 E C 2.216 178.868 176.600 0.087 0.000 0.997 37 E CA 1.504 57.951 56.400 0.077 0.000 0.801 37 E CB -0.634 29.102 29.700 0.059 0.000 0.746 37 E HN 0.579 nan 8.360 nan 0.000 0.450 38 A N 0.358 123.248 122.820 0.118 0.000 1.877 38 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 38 A C 2.161 179.840 177.584 0.157 0.000 1.186 38 A CA 1.484 53.605 52.037 0.140 0.000 0.620 38 A CB -0.913 18.188 19.000 0.167 0.000 0.822 38 A HN 0.333 nan 8.150 nan 0.000 0.443 39 F N 0.138 120.104 119.950 0.027 0.000 2.171 39 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 39 F C 1.819 177.603 175.800 -0.026 0.000 1.090 39 F CA 1.566 59.491 58.000 -0.125 0.000 1.293 39 F CB -0.293 38.526 39.000 -0.301 0.000 1.013 39 F HN 0.200 nan 8.300 nan 0.000 0.486 40 L N 0.836 122.000 121.223 -0.098 0.000 2.046 40 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 40 L C 2.408 179.164 176.870 -0.190 0.000 1.077 40 L CA 2.132 56.877 54.840 -0.159 0.000 0.747 40 L CB -1.356 40.697 42.059 -0.009 0.000 0.896 40 L HN 0.146 nan 8.230 nan 0.000 0.432 41 A N -1.624 121.145 122.820 -0.085 0.000 2.015 41 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 41 A C 2.149 179.706 177.584 -0.046 0.000 1.163 41 A CA 1.548 53.558 52.037 -0.045 0.000 0.646 41 A CB -0.927 18.085 19.000 0.020 0.000 0.806 41 A HN 0.559 nan 8.150 nan 0.000 0.448 42 F N 0.193 119.988 119.950 -0.257 0.000 2.619 42 F HA 0.317 4.844 4.527 -0.000 0.000 0.293 42 F C 2.266 177.828 175.800 -0.397 0.000 1.119 42 F CA 0.395 58.251 58.000 -0.240 0.000 1.445 42 F CB -0.148 38.782 39.000 -0.118 0.000 1.119 42 F HN 0.228 nan 8.300 nan 0.000 0.573 43 A N 1.504 123.953 122.820 -0.618 0.000 1.927 43 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 43 A C -0.222 177.095 177.584 -0.445 0.000 1.185 43 A CA 2.184 53.799 52.037 -0.703 0.000 0.639 43 A CB -2.156 16.459 19.000 -0.641 0.000 0.820 43 A HN 0.366 nan 8.150 nan 0.000 0.451 44 P HA -0.109 nan 4.420 nan 0.000 0.218 44 P C 0.502 177.630 177.300 -0.287 0.000 1.148 44 P CA 1.361 64.311 63.100 -0.250 0.000 0.822 44 P CB -0.058 31.529 31.700 -0.188 0.000 0.784 45 D N -1.360 118.768 120.400 -0.455 0.000 2.340 45 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 45 D C 0.342 176.375 176.300 -0.445 0.000 1.039 45 D CA 0.311 54.033 54.000 -0.462 0.000 0.866 45 D CB 0.157 40.604 40.800 -0.587 0.000 0.913 45 D HN 0.038 nan 8.370 nan 0.000 0.523 46 V N 2.462 122.110 119.914 -0.443 0.000 2.585 46 V HA 0.050 4.170 4.120 -0.000 0.000 0.296 46 V C 0.583 176.650 176.094 -0.044 0.000 1.035 46 V CA 0.216 62.399 62.300 -0.193 0.000 1.084 46 V CB 0.804 32.538 31.823 -0.149 0.000 0.953 46 V HN -0.007 nan 8.190 nan 0.000 0.483 47 R N 4.200 124.737 120.500 0.063 0.000 2.532 47 R HA 0.378 4.718 4.340 -0.000 0.000 0.297 47 R C -0.139 176.253 176.300 0.152 0.000 0.984 47 R CA -0.792 55.355 56.100 0.078 0.000 0.884 47 R CB 1.296 31.631 30.300 0.057 0.000 1.182 47 R HN 0.842 nan 8.270 nan 0.000 0.442 48 N N 0.476 119.262 118.700 0.142 0.000 2.714 48 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 48 N C -0.244 175.434 175.510 0.280 0.000 1.024 48 N CA 1.512 54.673 53.050 0.184 0.000 0.726 48 N CB -0.612 37.986 38.487 0.185 0.000 0.908 48 N HN 0.866 nan 8.380 nan 0.000 0.542 49 G N -1.157 107.813 108.800 0.284 0.000 2.473 49 G HA2 0.689 4.649 3.960 -0.000 0.000 0.321 49 G HA3 0.689 4.649 3.960 -0.000 0.000 0.321 49 G C -0.571 174.518 174.900 0.316 0.000 1.200 49 G CA -0.435 44.921 45.100 0.427 0.000 0.963 49 G HN 0.106 nan 8.290 nan 0.000 0.483 50 V N 1.414 121.538 119.914 0.351 0.000 2.531 50 V HA 0.417 4.536 4.120 -0.000 0.000 0.301 50 V C -0.721 175.472 176.094 0.165 0.000 1.034 50 V CA -0.747 61.666 62.300 0.187 0.000 0.865 50 V CB 1.603 33.493 31.823 0.112 0.000 0.995 50 V HN 0.723 nan 8.190 nan 0.000 0.424 51 L N 6.814 128.066 121.223 0.048 0.000 2.275 51 L HA 0.687 5.027 4.340 -0.000 0.000 0.288 51 L C -0.528 176.286 176.870 -0.093 0.000 1.046 51 L CA 0.234 55.013 54.840 -0.102 0.000 0.805 51 L CB 1.564 43.488 42.059 -0.226 0.000 1.193 51 L HN 0.424 nan 8.230 nan 0.000 0.426 52 V N 5.382 125.231 119.914 -0.109 0.000 2.325 52 V HA 0.469 4.589 4.120 -0.000 0.000 0.280 52 V C 0.159 176.194 176.094 -0.098 0.000 1.016 52 V CA -0.258 61.990 62.300 -0.087 0.000 0.818 52 V CB 1.102 32.884 31.823 -0.068 0.000 1.019 52 V HN 0.955 nan 8.190 nan 0.000 0.434 56 R N 1.995 122.553 120.500 0.098 0.000 2.878 56 R HA 0.488 4.828 4.340 -0.000 0.000 0.239 56 R C -1.102 175.219 176.300 0.035 0.000 1.515 56 R CA 0.087 56.225 56.100 0.063 0.000 1.210 56 R CB -0.311 30.013 30.300 0.041 0.000 1.209 56 R HN 0.343 nan 8.270 nan 0.000 0.610 57 M N 5.009 124.629 119.600 0.033 0.000 2.311 57 M HA 0.303 4.783 4.480 -0.000 0.000 0.325 57 M C -1.203 175.109 176.300 0.020 0.000 1.061 57 M CA -2.272 53.044 55.300 0.027 0.000 0.957 57 M CB 2.061 34.683 32.600 0.037 0.000 1.646 57 M HN 0.243 nan 8.290 nan 0.000 0.434 58 P HA -0.254 nan 4.420 nan 0.000 0.219 58 P C 0.156 177.464 177.300 0.014 0.000 1.158 58 P CA 1.912 65.017 63.100 0.008 0.000 0.895 58 P CB 0.216 31.920 31.700 0.007 0.000 0.792 59 D N -1.416 118.996 120.400 0.021 0.000 2.338 59 D HA 0.136 4.776 4.640 -0.000 0.000 0.224 59 D C 1.222 177.538 176.300 0.027 0.000 0.967 59 D CA 0.512 54.526 54.000 0.023 0.000 0.896 59 D CB 0.370 41.185 40.800 0.025 0.000 1.028 59 D HN 0.229 nan 8.370 nan 0.000 0.493 60 M N 1.357 120.977 119.600 0.034 0.000 2.267 60 M HA 0.218 4.697 4.480 -0.000 0.000 0.289 60 M C -0.654 175.672 176.300 0.044 0.000 1.043 60 M CA -0.414 54.910 55.300 0.039 0.000 0.928 60 M CB 2.193 34.820 32.600 0.045 0.000 1.613 60 M HN -0.105 nan 8.290 nan 0.000 0.450 61 S N 3.018 118.745 115.700 0.044 0.000 2.608 61 S HA 0.418 4.888 4.470 -0.000 0.000 0.261 61 S C 1.090 175.724 174.600 0.058 0.000 1.314 61 S CA 0.090 58.321 58.200 0.052 0.000 0.992 61 S CB 1.150 64.383 63.200 0.055 0.000 0.935 61 S HN 0.933 nan 8.310 nan 0.000 0.564 62 G N -0.011 108.828 108.800 0.064 0.000 2.418 62 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 62 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 62 G C 1.380 176.323 174.900 0.072 0.000 1.158 62 G CA 1.125 46.262 45.100 0.060 0.000 0.771 62 G HN 1.237 nan 8.290 nan 0.000 0.545 63 V N -1.687 118.281 119.914 0.089 0.000 2.488 63 V HA 0.060 4.180 4.120 -0.000 0.000 0.246 63 V C 2.250 178.378 176.094 0.056 0.000 1.046 63 V CA 2.075 64.422 62.300 0.079 0.000 1.053 63 V CB -0.635 31.236 31.823 0.080 0.000 0.679 63 V HN 0.376 nan 8.190 nan 0.000 0.458 64 E N 0.355 120.586 120.200 0.053 0.000 2.085 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 64 E C 2.067 178.696 176.600 0.048 0.000 0.994 64 E CA 1.686 58.112 56.400 0.043 0.000 0.801 64 E CB -0.245 29.479 29.700 0.040 0.000 0.743 64 E HN 0.579 nan 8.360 nan 0.000 0.453 65 L N 0.827 122.086 121.223 0.060 0.000 2.046 65 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 65 L C 1.958 178.874 176.870 0.076 0.000 1.077 65 L CA 1.584 56.470 54.840 0.077 0.000 0.747 65 L CB -0.370 41.744 42.059 0.092 0.000 0.896 65 L HN 0.148 nan 8.230 nan 0.000 0.432 66 L N -0.863 120.399 121.223 0.064 0.000 2.042 66 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 66 L C 2.808 179.703 176.870 0.042 0.000 1.076 66 L CA 1.485 56.359 54.840 0.056 0.000 0.749 66 L CB -0.619 41.469 42.059 0.049 0.000 0.893 66 L HN 0.251 nan 8.230 nan 0.000 0.432 67 R N 0.261 120.783 120.500 0.035 0.000 2.083 67 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 67 R C 2.088 178.401 176.300 0.022 0.000 1.137 67 R CA 2.043 58.157 56.100 0.023 0.000 0.951 67 R CB -0.482 29.830 30.300 0.020 0.000 0.851 67 R HN 0.493 nan 8.270 nan 0.000 0.434 68 N N 0.307 119.024 118.700 0.028 0.000 2.149 68 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 68 N C 1.779 177.299 175.510 0.017 0.000 1.019 68 N CA 0.892 53.955 53.050 0.022 0.000 0.857 68 N CB -0.070 38.434 38.487 0.028 0.000 0.997 68 N HN 0.129 nan 8.380 nan 0.000 0.426 69 L N 0.134 121.377 121.223 0.033 0.000 2.056 69 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 69 L C 2.584 179.461 176.870 0.012 0.000 1.078 69 L CA 1.054 55.910 54.840 0.027 0.000 0.749 69 L CB -0.779 41.323 42.059 0.071 0.000 0.901 69 L HN 0.280 nan 8.230 nan 0.000 0.433 70 G N -0.183 108.626 108.800 0.015 0.000 2.446 70 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 70 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 70 G C 1.096 175.996 174.900 -0.001 0.000 1.168 70 G CA 0.958 46.061 45.100 0.005 0.000 0.771 70 G HN 0.306 nan 8.290 nan 0.000 0.551 71 D N 0.408 120.807 120.400 -0.001 0.000 2.265 71 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 71 D C 2.303 178.597 176.300 -0.010 0.000 0.977 71 D CA 0.487 54.484 54.000 -0.004 0.000 0.871 71 D CB -0.122 40.676 40.800 -0.002 0.000 0.925 71 D HN 0.336 nan 8.370 nan 0.000 0.485 72 L N 0.031 121.246 121.223 -0.014 0.000 2.591 72 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 72 L C 0.298 177.154 176.870 -0.024 0.000 1.133 72 L CA -0.075 54.751 54.840 -0.024 0.000 0.880 72 L CB -0.036 42.001 42.059 -0.037 0.000 1.033 72 L HN -0.170 nan 8.230 nan 0.000 0.450 73 K N 0.018 120.408 120.400 -0.016 0.000 3.096 73 K HA -0.200 4.120 4.320 -0.000 0.000 0.266 73 K C 0.747 177.336 176.600 -0.018 0.000 1.043 73 K CA 0.594 56.872 56.287 -0.015 0.000 0.758 73 K CB -2.109 30.382 32.500 -0.015 0.000 1.260 73 K HN 0.379 nan 8.250 nan 0.000 0.481 74 I N -0.218 120.340 120.570 -0.019 0.000 2.339 74 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 74 I C 1.079 177.192 176.117 -0.007 0.000 1.096 74 I CA 1.080 62.366 61.300 -0.023 0.000 1.408 74 I CB -0.311 37.667 38.000 -0.037 0.000 1.092 74 I HN 0.604 nan 8.210 nan 0.000 0.423 75 N N 1.970 120.673 118.700 0.005 0.000 2.469 75 N HA -0.156 4.583 4.740 -0.000 0.000 0.283 75 N C -0.581 174.946 175.510 0.027 0.000 1.326 75 N CA 0.647 53.703 53.050 0.011 0.000 0.646 75 N CB -2.394 36.095 38.487 0.004 0.000 0.894 75 N HN 0.377 nan 8.380 nan 0.000 0.533 76 I N 1.298 121.894 120.570 0.044 0.000 2.468 76 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 76 I C -2.320 173.829 176.117 0.052 0.000 1.039 76 I CA -2.098 59.245 61.300 0.072 0.000 1.074 76 I CB 2.440 40.520 38.000 0.132 0.000 1.228 76 I HN 0.240 nan 8.210 nan 0.000 0.436 77 P HA 0.026 nan 4.420 nan 0.000 0.260 77 P C -0.963 176.347 177.300 0.017 0.000 1.172 77 P CA 0.481 63.591 63.100 0.017 0.000 0.760 77 P CB 0.447 32.176 31.700 0.048 0.000 0.773 78 S N 2.773 118.470 115.700 -0.005 0.000 2.542 78 S HA 0.645 5.115 4.470 -0.000 0.000 0.293 78 S C -0.294 174.295 174.600 -0.018 0.000 1.089 78 S CA -0.600 57.593 58.200 -0.012 0.000 0.961 78 S CB 1.160 64.359 63.200 -0.002 0.000 1.062 78 S HN 0.238 nan 8.310 nan 0.000 0.483 79 I N 2.053 122.602 120.570 -0.036 0.000 2.466 79 I HA 0.396 4.565 4.170 -0.000 0.000 0.289 79 I C -0.965 175.115 176.117 -0.062 0.000 1.026 79 I CA -0.875 60.397 61.300 -0.047 0.000 1.078 79 I CB 1.896 39.847 38.000 -0.082 0.000 1.249 79 I HN 0.272 nan 8.210 nan 0.000 0.429 80 V N 6.940 126.823 119.914 -0.052 0.000 2.439 80 V HA 0.481 4.600 4.120 -0.000 0.000 0.282 80 V C 0.081 175.997 176.094 -0.297 0.000 1.039 80 V CA -0.509 61.720 62.300 -0.118 0.000 0.913 80 V CB 1.433 33.250 31.823 -0.011 0.000 0.983 80 V HN 0.539 nan 8.190 nan 0.000 0.460 81 I N 1.850 122.281 120.570 -0.232 0.000 2.646 81 I HA 0.947 5.117 4.170 -0.000 0.000 0.299 81 I C -0.426 175.572 176.117 -0.199 0.000 1.036 81 I CA -0.286 60.896 61.300 -0.197 0.000 1.074 81 I CB 2.451 40.473 38.000 0.036 0.000 1.258 81 I HN 0.587 nan 8.210 nan 0.000 0.430 82 T N 2.098 116.527 114.554 -0.209 0.000 2.786 82 T HA 0.577 4.927 4.350 -0.000 0.000 0.316 82 T C -0.041 174.559 174.700 -0.167 0.000 1.503 82 T CA -0.012 61.990 62.100 -0.164 0.000 1.019 82 T CB 1.661 70.422 68.868 -0.178 0.000 1.415 82 T HN 0.986 nan 8.240 nan 0.000 0.496 83 G N 0.497 109.128 108.800 -0.280 0.000 3.596 83 G HA2 0.258 4.217 3.960 -0.000 0.000 0.274 83 G HA3 0.258 4.217 3.960 -0.000 0.000 0.274 83 G C 0.148 174.637 174.900 -0.686 0.000 1.007 83 G CA -0.236 44.590 45.100 -0.456 0.000 0.825 83 G HN 0.720 nan 8.290 nan 0.000 0.508 84 H N 0.005 119.087 119.070 0.020 0.000 2.924 84 H HA 0.298 4.854 4.556 -0.000 0.000 0.229 84 H C 0.705 176.085 175.328 0.087 0.000 1.345 84 H CA -0.382 55.691 56.048 0.043 0.000 1.044 84 H CB 0.732 30.514 29.762 0.032 0.000 2.221 84 H HN 0.237 nan 8.280 nan 0.000 0.574 85 G N 0.817 109.717 108.800 0.167 0.000 2.462 85 G HA2 0.474 4.433 3.960 -0.000 0.000 0.319 85 G HA3 0.474 4.433 3.960 -0.000 0.000 0.319 85 G C -0.547 174.488 174.900 0.225 0.000 1.171 85 G CA -0.403 44.874 45.100 0.295 0.000 0.920 85 G HN 0.292 nan 8.290 nan 0.000 0.499 86 D N -1.460 119.056 120.400 0.192 0.000 2.596 86 D HA 0.302 4.942 4.640 -0.000 0.000 0.262 86 D C 0.944 177.234 176.300 -0.017 0.000 1.210 86 D CA -0.745 53.304 54.000 0.081 0.000 0.873 86 D CB 0.978 41.811 40.800 0.055 0.000 1.408 86 D HN 0.157 nan 8.370 nan 0.000 0.441 87 V N 0.094 119.987 119.914 -0.034 0.000 2.282 87 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 87 V C -0.963 175.052 176.094 -0.133 0.000 1.057 87 V CA 2.230 64.478 62.300 -0.088 0.000 1.032 87 V CB -1.495 30.300 31.823 -0.047 0.000 0.645 87 V HN 0.608 nan 8.190 nan 0.000 0.447 88 P HA -0.143 nan 4.420 nan 0.000 0.215 88 P C 1.991 179.214 177.300 -0.128 0.000 1.153 88 P CA 1.456 64.505 63.100 -0.085 0.000 0.853 88 P CB -0.119 31.556 31.700 -0.041 0.000 0.788 89 M N -1.143 118.378 119.600 -0.132 0.000 2.132 89 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 89 M C 2.116 178.110 176.300 -0.511 0.000 1.065 89 M CA 1.697 56.906 55.300 -0.151 0.000 1.122 89 M CB -1.812 30.811 32.600 0.038 0.000 1.365 89 M HN -0.114 nan 8.290 nan 0.000 0.411 90 A N -0.350 121.928 122.820 -0.905 0.000 1.933 90 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 90 A C 2.431 179.633 177.584 -0.635 0.000 1.175 90 A CA 1.642 52.773 52.037 -1.511 0.000 0.628 90 A CB -0.880 17.514 19.000 -1.010 0.000 0.814 90 A HN 0.297 nan 8.150 nan 0.000 0.444 91 V N 0.054 119.754 119.914 -0.358 0.000 2.307 91 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 91 V C 2.412 178.415 176.094 -0.150 0.000 1.045 91 V CA 2.136 64.318 62.300 -0.197 0.000 1.024 91 V CB -0.798 30.948 31.823 -0.129 0.000 0.651 91 V HN 0.626 nan 8.190 nan 0.000 0.449 92 E N 0.380 120.498 120.200 -0.137 0.000 2.085 92 E HA -0.251 4.098 4.350 -0.000 0.000 0.194 92 E C 2.332 178.898 176.600 -0.056 0.000 0.994 92 E CA 1.412 57.768 56.400 -0.073 0.000 0.801 92 E CB -0.348 29.326 29.700 -0.044 0.000 0.743 92 E HN 0.598 nan 8.360 nan 0.000 0.453 93 A N 1.540 124.311 122.820 -0.082 0.000 1.865 93 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 93 A C 2.180 179.764 177.584 -0.000 0.000 1.191 93 A CA 1.623 53.668 52.037 0.014 0.000 0.623 93 A CB -0.367 18.712 19.000 0.132 0.000 0.826 93 A HN 0.122 nan 8.150 nan 0.000 0.444 94 M N -0.427 119.140 119.600 -0.055 0.000 2.229 94 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 94 M C 1.865 178.144 176.300 -0.034 0.000 1.063 94 M CA 1.391 56.669 55.300 -0.036 0.000 1.114 94 M CB -1.162 31.404 32.600 -0.057 0.000 1.387 94 M HN 0.412 nan 8.290 nan 0.000 0.420 95 K N 0.317 120.692 120.400 -0.041 0.000 2.097 95 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 95 K C 1.912 178.500 176.600 -0.020 0.000 1.050 95 K CA 1.305 57.574 56.287 -0.031 0.000 0.938 95 K CB -0.179 32.302 32.500 -0.032 0.000 0.718 95 K HN 0.285 nan 8.250 nan 0.000 0.442 96 A N 0.253 123.066 122.820 -0.012 0.000 2.209 96 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 96 A C 1.402 178.983 177.584 -0.005 0.000 1.158 96 A CA 1.246 53.282 52.037 -0.002 0.000 0.742 96 A CB -0.353 18.655 19.000 0.013 0.000 0.790 96 A HN 0.471 nan 8.150 nan 0.000 0.472 97 G N -2.591 106.200 108.800 -0.015 0.000 2.184 97 G HA2 0.177 4.137 3.960 -0.000 0.000 0.206 97 G HA3 0.177 4.137 3.960 -0.000 0.000 0.206 97 G C 0.400 175.279 174.900 -0.034 0.000 0.995 97 G CA 0.062 45.144 45.100 -0.030 0.000 0.651 97 G HN 1.553 nan 8.290 nan 0.000 0.511 98 A N 0.170 122.987 122.820 -0.006 0.000 2.565 98 A HA 0.552 4.872 4.320 -0.000 0.000 0.237 98 A C 1.696 179.271 177.584 -0.016 0.000 1.053 98 A CA 0.845 52.888 52.037 0.008 0.000 0.755 98 A CB 0.633 19.675 19.000 0.069 0.000 0.980 98 A HN 1.030 nan 8.150 nan 0.000 0.506 99 V N 1.749 121.644 119.914 -0.031 0.000 2.667 99 V HA 0.002 4.122 4.120 -0.000 0.000 0.252 99 V C 0.791 176.886 176.094 0.002 0.000 1.065 99 V CA 2.182 64.457 62.300 -0.042 0.000 1.083 99 V CB -0.700 31.108 31.823 -0.025 0.000 0.692 99 V HN 0.962 nan 8.190 nan 0.000 0.468 100 D N -2.825 117.588 120.400 0.022 0.000 2.694 100 D HA 0.272 4.912 4.640 -0.000 0.000 0.260 100 D C -1.886 174.482 176.300 0.114 0.000 1.250 100 D CA -0.488 53.541 54.000 0.049 0.000 0.763 100 D CB 2.206 43.005 40.800 -0.002 0.000 1.311 100 D HN -0.070 nan 8.370 nan 0.000 0.420 101 F N 2.443 122.368 119.950 -0.041 0.000 2.659 101 F HA 0.563 5.090 4.527 0.000 0.000 0.342 101 F C -1.293 174.488 175.800 -0.032 0.000 1.168 101 F CA -0.478 57.505 58.000 -0.028 0.000 1.003 101 F CB 0.614 39.605 39.000 -0.014 0.000 1.267 101 F HN 0.202 nan 8.300 nan 0.000 0.463 102 I N 5.250 125.672 120.570 -0.246 0.000 2.433 102 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 102 I C -0.547 175.476 176.117 -0.157 0.000 1.001 102 I CA -0.741 60.456 61.300 -0.171 0.000 1.119 102 I CB 2.000 39.833 38.000 -0.279 0.000 1.289 102 I HN 0.504 nan 8.210 nan 0.000 0.438 103 E N 5.745 125.939 120.200 -0.010 0.000 2.301 103 E HA 0.321 4.671 4.350 -0.000 0.000 0.275 103 E C -0.851 175.855 176.600 0.177 0.000 1.030 103 E CA -0.747 55.673 56.400 0.034 0.000 0.852 103 E CB 1.344 31.076 29.700 0.054 0.000 1.060 103 E HN 0.397 nan 8.360 nan 0.000 0.401 104 K N 2.976 123.408 120.400 0.053 0.000 2.118 104 K HA 0.340 4.659 4.320 -0.000 0.000 0.267 104 K C -2.000 174.542 176.600 -0.096 0.000 0.991 104 K CA -1.612 54.627 56.287 -0.079 0.000 0.916 104 K CB 0.532 32.902 32.500 -0.217 0.000 1.041 104 K HN 0.396 nan 8.250 nan 0.000 0.455 105 P HA 0.310 nan 4.420 nan 0.000 0.278 105 P C -1.064 176.168 177.300 -0.113 0.000 1.266 105 P CA -0.371 62.580 63.100 -0.247 0.000 0.807 105 P CB 0.431 32.022 31.700 -0.181 0.000 1.094 106 F N -2.925 117.001 119.950 -0.040 0.000 2.693 106 F HA 0.480 5.007 4.527 -0.000 0.000 0.309 106 F C -0.600 175.186 175.800 -0.024 0.000 1.129 106 F CA -1.411 56.569 58.000 -0.032 0.000 0.948 106 F CB 0.564 39.539 39.000 -0.042 0.000 1.315 106 F HN 0.061 nan 8.300 nan 0.000 0.447 107 E N 1.369 121.749 120.200 0.299 0.000 2.366 107 E HA 0.074 4.424 4.350 -0.000 0.000 0.266 107 E C 0.133 176.893 176.600 0.266 0.000 1.051 107 E CA 0.034 56.550 56.400 0.193 0.000 0.884 107 E CB 0.927 30.693 29.700 0.111 0.000 1.006 107 E HN 0.648 nan 8.360 nan 0.000 0.417 108 D N 1.460 121.966 120.400 0.176 0.000 2.133 108 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 108 D C 1.553 177.910 176.300 0.095 0.000 0.997 108 D CA 1.659 55.750 54.000 0.153 0.000 0.840 108 D CB -0.277 40.580 40.800 0.095 0.000 0.947 108 D HN 0.430 nan 8.370 nan 0.000 0.452 109 T N 0.722 115.321 114.554 0.075 0.000 2.721 109 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 109 T C 2.227 176.931 174.700 0.007 0.000 1.038 109 T CA 1.048 63.176 62.100 0.046 0.000 1.145 109 T CB -0.402 68.491 68.868 0.043 0.000 0.858 109 T HN 0.013 nan 8.240 nan 0.000 0.459 110 V N 0.870 120.780 119.914 -0.006 0.000 2.295 110 V HA -0.103 4.016 4.120 -0.000 0.000 0.246 110 V C 2.314 178.264 176.094 -0.239 0.000 1.049 110 V CA 1.360 63.597 62.300 -0.104 0.000 1.024 110 V CB -0.521 31.232 31.823 -0.116 0.000 0.648 110 V HN 0.374 nan 8.190 nan 0.000 0.447 111 I N -0.363 120.004 120.570 -0.338 0.000 2.353 111 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 111 I C 2.048 178.029 176.117 -0.227 0.000 1.119 111 I CA 1.361 62.413 61.300 -0.414 0.000 1.417 111 I CB -0.254 37.501 38.000 -0.408 0.000 1.078 111 I HN 0.177 nan 8.210 nan 0.000 0.421 112 I N 0.344 120.831 120.570 -0.139 0.000 2.208 112 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 112 I C 2.299 178.416 176.117 0.000 0.000 1.097 112 I CA 1.611 62.858 61.300 -0.089 0.000 1.363 112 I CB -0.441 37.590 38.000 0.052 0.000 1.051 112 I HN 0.290 nan 8.210 nan 0.000 0.413 113 E N 0.728 120.922 120.200 -0.010 0.000 2.106 113 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 113 E C 2.340 178.931 176.600 -0.016 0.000 0.984 113 E CA 1.151 57.556 56.400 0.009 0.000 0.806 113 E CB -0.170 29.528 29.700 -0.003 0.000 0.750 113 E HN 0.511 nan 8.360 nan 0.000 0.458 114 A N 1.170 123.948 122.820 -0.070 0.000 1.902 114 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 114 A C 2.156 179.710 177.584 -0.049 0.000 1.181 114 A CA 1.060 53.052 52.037 -0.074 0.000 0.623 114 A CB -0.516 18.400 19.000 -0.139 0.000 0.818 114 A HN 0.129 nan 8.150 nan 0.000 0.443 115 I N -0.656 119.875 120.570 -0.064 0.000 2.202 115 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 115 I C 2.531 178.677 176.117 0.049 0.000 1.091 115 I CA 1.606 62.889 61.300 -0.029 0.000 1.368 115 I CB -0.363 37.568 38.000 -0.115 0.000 1.058 115 I HN 0.407 nan 8.210 nan 0.000 0.410 116 E N 0.309 120.586 120.200 0.129 0.000 2.085 116 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 116 E C 2.283 178.888 176.600 0.009 0.000 0.994 116 E CA 1.183 57.670 56.400 0.144 0.000 0.801 116 E CB -0.138 29.666 29.700 0.172 0.000 0.743 116 E HN 0.299 nan 8.360 nan 0.000 0.453 117 R N 0.459 120.961 120.500 0.003 0.000 2.080 117 R HA -0.179 4.160 4.340 -0.000 0.000 0.236 117 R C 2.276 178.560 176.300 -0.027 0.000 1.137 117 R CA 1.507 57.595 56.100 -0.020 0.000 0.943 117 R CB -0.267 30.037 30.300 0.007 0.000 0.846 117 R HN 0.166 nan 8.270 nan 0.000 0.431 118 A N 0.511 123.342 122.820 0.019 0.000 1.933 118 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 118 A C 2.126 179.693 177.584 -0.027 0.000 1.175 118 A CA 1.929 54.020 52.037 0.090 0.000 0.628 118 A CB -0.693 18.328 19.000 0.035 0.000 0.814 118 A HN 0.634 nan 8.150 nan 0.000 0.444 119 S N -0.036 115.536 115.700 -0.214 0.000 2.465 119 S HA -0.186 4.284 4.470 -0.000 0.000 0.241 119 S C 1.410 175.838 174.600 -0.287 0.000 1.000 119 S CA 1.422 59.340 58.200 -0.469 0.000 0.964 119 S CB -0.475 62.059 63.200 -1.110 0.000 0.763 119 S HN 0.682 nan 8.310 nan 0.000 0.512 120 E N 0.285 120.342 120.200 -0.238 0.000 2.338 120 E HA -0.071 4.278 4.350 -0.000 0.000 0.197 120 E C 1.217 177.632 176.600 -0.308 0.000 1.007 120 E CA 0.766 57.006 56.400 -0.267 0.000 0.849 120 E CB -0.117 29.393 29.700 -0.318 0.000 0.774 120 E HN 0.703 nan 8.360 nan 0.000 0.506 121 H N -0.288 118.742 119.070 -0.066 0.000 2.539 121 H HA 0.114 4.670 4.556 -0.000 0.000 0.267 121 H C 0.751 176.058 175.328 -0.033 0.000 0.982 121 H CA 0.259 56.283 56.048 -0.041 0.000 1.146 121 H CB 0.115 29.857 29.762 -0.034 0.000 1.382 121 H HN 0.110 nan 8.280 nan 0.000 0.577 122 L N 0.000 121.235 121.223 0.020 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.854 54.840 0.023 0.000 0.813 122 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502