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 1wo8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKALALIAHD AKKDEMVAFC LRHKDVLARY PLLATGTTGA RIQEATGLAV DATA SEQUENCE ERVLSGPLGG DLQIGARVAE GKVLAVVFLQ DPLTAKPHEP DVQALMRVCN DATA SEQUENCE VHGVPLATNL VAAEALIAWI RKG 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 2.080 122.528 120.400 0.080 0.000 2.319 2 K HA 0.574 4.894 4.320 -0.001 0.000 0.265 2 K C -0.015 176.664 176.600 0.132 0.000 1.000 2 K CA 0.055 56.398 56.287 0.093 0.000 0.943 2 K CB 0.956 33.516 32.500 0.100 0.000 0.950 2 K HN 0.619 nan 8.250 nan 0.000 0.485 3 A N 2.690 125.567 122.820 0.095 0.000 2.264 3 A HA 0.507 4.826 4.320 -0.001 0.000 0.304 3 A C -0.544 177.085 177.584 0.074 0.000 1.100 3 A CA -0.737 51.358 52.037 0.098 0.000 0.839 3 A CB 0.444 19.478 19.000 0.058 0.000 1.121 3 A HN 0.619 nan 8.150 nan 0.000 0.496 4 L N 1.284 122.543 121.223 0.059 0.000 2.287 4 L HA 0.564 4.904 4.340 -0.001 0.000 0.287 4 L C 0.448 177.327 176.870 0.015 0.000 1.022 4 L CA -0.444 54.401 54.840 0.009 0.000 0.814 4 L CB 1.501 43.536 42.059 -0.039 0.000 1.217 4 L HN 0.778 nan 8.230 nan 0.000 0.420 5 A N 5.707 128.528 122.820 0.000 0.000 2.309 5 A HA 0.797 5.117 4.320 -0.001 0.000 0.298 5 A C -0.601 176.959 177.584 -0.039 0.000 1.165 5 A CA -0.371 51.652 52.037 -0.023 0.000 0.821 5 A CB 0.542 19.521 19.000 -0.035 0.000 1.102 5 A HN 0.695 nan 8.150 nan 0.000 0.500 6 L N 3.373 124.562 121.223 -0.057 0.000 2.376 6 L HA 0.603 4.943 4.340 -0.001 0.000 0.275 6 L C -0.959 175.823 176.870 -0.146 0.000 0.987 6 L CA -0.071 54.728 54.840 -0.068 0.000 0.828 6 L CB 1.466 43.524 42.059 -0.001 0.000 1.249 6 L HN 0.597 nan 8.230 nan 0.000 0.409 7 I N 2.565 122.993 120.570 -0.236 0.000 2.619 7 I HA 0.773 4.942 4.170 -0.001 0.000 0.292 7 I C -0.558 175.394 176.117 -0.276 0.000 1.100 7 I CA -0.613 60.444 61.300 -0.405 0.000 1.043 7 I CB 2.351 39.757 38.000 -0.990 0.000 1.239 7 I HN 0.640 nan 8.210 nan 0.000 0.420 8 A N 4.185 126.917 122.820 -0.148 0.000 2.408 8 A HA 0.587 4.907 4.320 -0.001 0.000 0.295 8 A C -0.974 176.682 177.584 0.120 0.000 1.040 8 A CA -0.468 51.571 52.037 0.003 0.000 0.707 8 A CB 0.638 19.650 19.000 0.021 0.000 1.235 8 A HN 0.841 nan 8.150 nan 0.000 0.418 9 H N 1.079 120.277 119.070 0.213 0.000 2.836 9 H HA -0.008 4.548 4.556 -0.000 0.000 0.368 9 H C 0.379 175.768 175.328 0.102 0.000 1.164 9 H CA -0.214 55.941 56.048 0.178 0.000 1.425 9 H CB 0.948 30.812 29.762 0.171 0.000 1.414 9 H HN 0.758 nan 8.280 nan 0.000 0.614 10 D N 2.081 122.614 120.400 0.222 0.000 2.133 10 D HA -0.221 4.419 4.640 -0.001 0.000 0.192 10 D C 2.039 178.401 176.300 0.103 0.000 1.001 10 D CA 1.732 55.806 54.000 0.123 0.000 0.844 10 D CB -0.507 40.342 40.800 0.082 0.000 0.944 10 D HN 0.677 nan 8.370 nan 0.000 0.447 11 A N 0.254 123.137 122.820 0.105 0.000 2.125 11 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 11 A C 1.705 179.336 177.584 0.078 0.000 1.156 11 A CA 1.198 53.281 52.037 0.077 0.000 0.671 11 A CB -0.013 19.025 19.000 0.064 0.000 0.794 11 A HN 0.012 nan 8.150 nan 0.000 0.459 12 K N -0.484 119.977 120.400 0.101 0.000 2.373 12 K HA 0.179 4.499 4.320 -0.001 0.000 0.202 12 K C 1.029 177.670 176.600 0.067 0.000 1.025 12 K CA 0.077 56.410 56.287 0.076 0.000 1.115 12 K CB 0.320 32.865 32.500 0.075 0.000 0.858 12 K HN 0.473 nan 8.250 nan 0.000 0.525 13 K N 1.017 121.461 120.400 0.072 0.000 2.097 13 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 13 K C 1.068 177.702 176.600 0.057 0.000 1.049 13 K CA 1.364 57.687 56.287 0.061 0.000 0.933 13 K CB 0.124 32.659 32.500 0.058 0.000 0.717 13 K HN 0.010 nan 8.250 nan 0.000 0.442 14 D N 0.689 121.122 120.400 0.054 0.000 2.117 14 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 14 D C 1.766 178.104 176.300 0.064 0.000 0.987 14 D CA 1.048 55.080 54.000 0.052 0.000 0.829 14 D CB -0.035 40.791 40.800 0.044 0.000 0.961 14 D HN 0.301 nan 8.370 nan 0.000 0.460 15 E N -0.299 119.939 120.200 0.064 0.000 2.077 15 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 15 E C 1.957 178.623 176.600 0.110 0.000 0.989 15 E CA 0.809 57.255 56.400 0.077 0.000 0.800 15 E CB -0.019 29.713 29.700 0.053 0.000 0.746 15 E HN 0.046 nan 8.360 nan 0.000 0.452 16 M N 0.147 119.799 119.600 0.086 0.000 2.132 16 M HA -0.107 4.373 4.480 -0.001 0.000 0.263 16 M C 1.945 178.352 176.300 0.178 0.000 1.065 16 M CA 1.303 56.669 55.300 0.111 0.000 1.122 16 M CB -0.188 32.446 32.600 0.056 0.000 1.365 16 M HN 0.059 nan 8.290 nan 0.000 0.411 17 V N 0.624 120.609 119.914 0.118 0.000 2.343 17 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 17 V C 2.599 178.755 176.094 0.103 0.000 1.051 17 V CA 1.835 64.195 62.300 0.100 0.000 1.036 17 V CB -1.655 30.206 31.823 0.063 0.000 0.654 17 V HN 0.649 nan 8.190 nan 0.000 0.451 18 A N -0.623 122.261 122.820 0.106 0.000 1.933 18 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 18 A C 2.098 179.741 177.584 0.099 0.000 1.175 18 A CA 1.917 54.002 52.037 0.080 0.000 0.628 18 A CB -0.681 18.365 19.000 0.076 0.000 0.814 18 A HN 0.542 nan 8.150 nan 0.000 0.444 19 F N 0.512 120.484 119.950 0.036 0.000 2.102 19 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 19 F C 2.423 178.283 175.800 0.100 0.000 1.105 19 F CA 1.887 59.939 58.000 0.086 0.000 1.239 19 F CB -0.651 38.417 39.000 0.114 0.000 0.991 19 F HN 0.289 nan 8.300 nan 0.000 0.474 20 C N 0.603 120.007 119.300 0.173 0.000 2.425 20 C HA -0.121 4.339 4.460 -0.001 0.000 0.277 20 C C 2.833 177.793 174.990 -0.049 0.000 1.280 20 C CA 0.845 59.896 59.018 0.055 0.000 1.744 20 C CB -1.460 26.363 27.740 0.139 0.000 1.989 20 C HN 0.532 nan 8.230 nan 0.000 0.491 21 L N 0.191 121.387 121.223 -0.044 0.000 2.093 21 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 21 L C 2.908 179.687 176.870 -0.152 0.000 1.085 21 L CA 1.441 56.240 54.840 -0.068 0.000 0.755 21 L CB -0.552 41.483 42.059 -0.039 0.000 0.904 21 L HN 0.337 nan 8.230 nan 0.000 0.435 22 R N -0.990 119.347 120.500 -0.270 0.000 2.092 22 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 22 R C 0.991 176.930 176.300 -0.603 0.000 1.119 22 R CA 0.845 56.669 56.100 -0.461 0.000 0.970 22 R CB -0.137 29.776 30.300 -0.645 0.000 0.864 22 R HN 0.470 nan 8.270 nan 0.000 0.440 23 H N -0.212 118.690 119.070 -0.280 0.000 2.469 23 H HA 0.145 4.700 4.556 -0.001 0.000 0.286 23 H C 1.086 176.325 175.328 -0.148 0.000 1.106 23 H CA -0.120 55.775 56.048 -0.256 0.000 1.055 23 H CB 0.558 30.049 29.762 -0.451 0.000 1.618 23 H HN 0.146 nan 8.280 nan 0.000 0.559 24 K N 1.118 121.489 120.400 -0.047 0.000 2.044 24 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 24 K C 0.961 177.573 176.600 0.019 0.000 1.049 24 K CA 1.832 58.114 56.287 -0.009 0.000 0.927 24 K CB 0.268 32.755 32.500 -0.021 0.000 0.713 24 K HN 0.149 nan 8.250 nan 0.000 0.443 25 D N 0.164 120.572 120.400 0.013 0.000 2.149 25 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 25 D C 2.004 178.336 176.300 0.054 0.000 0.990 25 D CA 1.224 55.239 54.000 0.025 0.000 0.839 25 D CB -0.129 40.680 40.800 0.014 0.000 0.948 25 D HN 0.115 nan 8.370 nan 0.000 0.460 26 V N 1.231 121.188 119.914 0.072 0.000 2.323 26 V HA -0.166 3.954 4.120 -0.001 0.000 0.244 26 V C 2.672 178.872 176.094 0.176 0.000 1.041 26 V CA 0.920 63.288 62.300 0.114 0.000 1.025 26 V CB -0.443 31.426 31.823 0.078 0.000 0.656 26 V HN 0.158 nan 8.190 nan 0.000 0.451 27 L N 0.454 121.750 121.223 0.121 0.000 2.131 27 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 27 L C 2.656 179.623 176.870 0.161 0.000 1.092 27 L CA 1.400 56.325 54.840 0.141 0.000 0.759 27 L CB -0.792 41.322 42.059 0.092 0.000 0.903 27 L HN 0.366 nan 8.230 nan 0.000 0.435 28 A N 0.033 122.917 122.820 0.106 0.000 2.070 28 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 28 A C 2.324 179.942 177.584 0.056 0.000 1.159 28 A CA 1.174 53.253 52.037 0.069 0.000 0.656 28 A CB -0.442 18.580 19.000 0.037 0.000 0.800 28 A HN 0.347 nan 8.150 nan 0.000 0.453 29 R N -2.258 118.288 120.500 0.077 0.000 2.236 29 R HA 0.071 4.411 4.340 -0.001 0.000 0.208 29 R C -0.599 175.554 176.300 -0.245 0.000 1.036 29 R CA 0.489 56.540 56.100 -0.081 0.000 1.001 29 R CB -0.015 30.224 30.300 -0.102 0.000 0.896 29 R HN 0.589 nan 8.270 nan 0.000 0.464 30 Y N -0.572 119.731 120.300 0.005 0.000 2.570 30 Y HA 0.363 4.912 4.550 -0.000 0.000 0.345 30 Y C -2.240 173.667 175.900 0.012 0.000 1.014 30 Y CA -3.488 54.617 58.100 0.008 0.000 1.063 30 Y CB 1.134 39.605 38.460 0.017 0.000 1.272 30 Y HN -0.222 nan 8.280 nan 0.000 0.477 31 P HA 0.221 nan 4.420 nan 0.000 0.276 31 P C -1.034 176.331 177.300 0.108 0.000 1.243 31 P CA 0.094 63.253 63.100 0.098 0.000 0.768 31 P CB 0.456 32.199 31.700 0.072 0.000 0.856 32 L N 3.882 125.151 121.223 0.077 0.000 2.309 32 L HA 0.591 4.931 4.340 -0.001 0.000 0.282 32 L C -0.168 176.723 176.870 0.035 0.000 1.036 32 L CA -0.937 53.940 54.840 0.062 0.000 0.806 32 L CB 1.250 43.347 42.059 0.062 0.000 1.220 32 L HN 0.239 nan 8.230 nan 0.000 0.429 33 L N 3.246 124.481 121.223 0.021 0.000 2.385 33 L HA 0.930 5.270 4.340 -0.001 0.000 0.273 33 L C -0.805 176.052 176.870 -0.022 0.000 0.990 33 L CA -0.063 54.777 54.840 -0.001 0.000 0.821 33 L CB 1.702 43.759 42.059 -0.003 0.000 1.279 33 L HN 0.738 nan 8.230 nan 0.000 0.412 34 A N 1.785 124.586 122.820 -0.033 0.000 2.609 34 A HA 0.752 5.071 4.320 -0.001 0.000 0.291 34 A C -0.474 177.070 177.584 -0.067 0.000 1.096 34 A CA -0.104 51.898 52.037 -0.059 0.000 0.684 34 A CB 1.071 20.047 19.000 -0.039 0.000 1.282 34 A HN 0.806 nan 8.150 nan 0.000 0.412 35 T N -0.475 114.020 114.554 -0.099 0.000 2.802 35 T HA 0.436 4.786 4.350 -0.001 0.000 0.305 35 T C 1.610 176.276 174.700 -0.057 0.000 1.053 35 T CA 0.208 62.254 62.100 -0.090 0.000 1.058 35 T CB 0.696 69.490 68.868 -0.123 0.000 0.988 35 T HN 1.724 nan 8.240 nan 0.000 0.539 36 G N 1.237 110.008 108.800 -0.048 0.000 2.719 36 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.219 36 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.219 36 G C 1.494 176.381 174.900 -0.021 0.000 1.234 36 G CA 1.642 46.723 45.100 -0.031 0.000 0.788 36 G HN 0.788 nan 8.290 nan 0.000 0.619 37 T N 0.328 114.871 114.554 -0.019 0.000 2.812 37 T HA -0.055 4.295 4.350 -0.001 0.000 0.264 37 T C 2.617 177.316 174.700 -0.001 0.000 1.042 37 T CA 1.727 63.824 62.100 -0.005 0.000 1.140 37 T CB -0.559 68.310 68.868 0.003 0.000 0.870 37 T HN 0.311 nan 8.240 nan 0.000 0.445 38 T N 1.329 115.877 114.554 -0.009 0.000 2.720 38 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 38 T C 2.252 176.951 174.700 -0.002 0.000 1.037 38 T CA 1.434 63.530 62.100 -0.007 0.000 1.144 38 T CB -0.825 68.021 68.868 -0.036 0.000 0.864 38 T HN 0.532 nan 8.240 nan 0.000 0.444 39 G N 0.856 109.649 108.800 -0.011 0.000 2.402 39 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.216 39 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.216 39 G C 1.825 176.728 174.900 0.006 0.000 1.162 39 G CA 0.885 45.983 45.100 -0.002 0.000 0.777 39 G HN 0.581 nan 8.290 nan 0.000 0.539 40 A N 0.897 123.719 122.820 0.003 0.000 1.877 40 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 40 A C 2.490 180.081 177.584 0.012 0.000 1.186 40 A CA 1.514 53.555 52.037 0.007 0.000 0.620 40 A CB -0.332 18.671 19.000 0.004 0.000 0.822 40 A HN 0.242 nan 8.150 nan 0.000 0.443 41 R N -0.393 120.116 120.500 0.016 0.000 2.096 41 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 41 R C 2.016 178.332 176.300 0.027 0.000 1.127 41 R CA 1.413 57.526 56.100 0.022 0.000 0.968 41 R CB -0.755 29.561 30.300 0.026 0.000 0.861 41 R HN 0.645 nan 8.270 nan 0.000 0.440 42 I N 1.210 121.798 120.570 0.030 0.000 2.202 42 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 42 I C 2.510 178.644 176.117 0.030 0.000 1.091 42 I CA 1.353 62.676 61.300 0.038 0.000 1.368 42 I CB -0.330 37.697 38.000 0.046 0.000 1.058 42 I HN 0.192 nan 8.210 nan 0.000 0.410 43 Q N 0.677 120.491 119.800 0.023 0.000 2.061 43 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 43 Q C 2.107 178.116 176.000 0.015 0.000 0.984 43 Q CA 1.721 57.535 55.803 0.018 0.000 0.846 43 Q CB -0.242 28.503 28.738 0.013 0.000 0.902 43 Q HN 0.552 nan 8.270 nan 0.000 0.421 44 E N 0.505 120.714 120.200 0.015 0.000 2.085 44 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 44 E C 1.780 178.389 176.600 0.013 0.000 0.994 44 E CA 1.178 57.585 56.400 0.013 0.000 0.801 44 E CB -0.108 29.600 29.700 0.013 0.000 0.743 44 E HN 0.362 nan 8.360 nan 0.000 0.453 45 A N 0.664 123.494 122.820 0.017 0.000 2.095 45 A HA -0.018 4.301 4.320 -0.001 0.000 0.212 45 A C 2.153 179.745 177.584 0.013 0.000 1.162 45 A CA 1.258 53.305 52.037 0.016 0.000 0.753 45 A CB -0.017 18.996 19.000 0.021 0.000 0.840 45 A HN 0.333 nan 8.150 nan 0.000 0.468 46 T N -6.404 108.160 114.554 0.016 0.000 2.955 46 T HA 0.419 4.769 4.350 -0.001 0.000 0.251 46 T C 1.492 176.198 174.700 0.011 0.000 1.002 46 T CA 1.154 63.261 62.100 0.013 0.000 0.970 46 T CB 0.339 69.218 68.868 0.019 0.000 1.091 46 T HN 1.581 nan 8.240 nan 0.000 0.495 47 G N 1.686 110.493 108.800 0.013 0.000 2.179 47 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 47 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 47 G C 0.010 174.918 174.900 0.014 0.000 0.977 47 G CA 0.218 45.325 45.100 0.011 0.000 0.641 47 G HN 0.658 nan 8.290 nan 0.000 0.533 48 L N 1.073 122.307 121.223 0.019 0.000 2.483 48 L HA 0.477 4.817 4.340 -0.001 0.000 0.276 48 L C 1.288 178.172 176.870 0.024 0.000 1.213 48 L CA 0.136 54.991 54.840 0.025 0.000 0.843 48 L CB 0.772 42.852 42.059 0.035 0.000 1.107 48 L HN 0.380 nan 8.230 nan 0.000 0.487 49 A N 4.054 126.888 122.820 0.024 0.000 2.362 49 A HA 0.562 4.882 4.320 -0.001 0.000 0.276 49 A C -0.482 177.118 177.584 0.026 0.000 1.153 49 A CA -0.309 51.740 52.037 0.021 0.000 0.813 49 A CB 0.340 19.350 19.000 0.018 0.000 1.081 49 A HN 0.417 nan 8.150 nan 0.000 0.507 50 V N 3.016 122.942 119.914 0.020 0.000 2.577 50 V HA 0.280 4.399 4.120 -0.001 0.000 0.303 50 V C 0.029 176.130 176.094 0.011 0.000 1.042 50 V CA -0.697 61.615 62.300 0.020 0.000 0.872 50 V CB 1.757 33.592 31.823 0.020 0.000 0.998 50 V HN 1.011 nan 8.190 nan 0.000 0.423 51 E N 4.510 124.716 120.200 0.010 0.000 2.180 51 E HA 0.321 4.671 4.350 -0.001 0.000 0.283 51 E C -0.371 176.227 176.600 -0.005 0.000 1.061 51 E CA -0.505 55.897 56.400 0.003 0.000 0.861 51 E CB 0.596 30.299 29.700 0.004 0.000 1.056 51 E HN 0.503 nan 8.360 nan 0.000 0.407 52 R N 3.406 123.901 120.500 -0.007 0.000 2.255 52 R HA 0.233 4.573 4.340 -0.001 0.000 0.326 52 R C 0.218 176.507 176.300 -0.018 0.000 0.986 52 R CA -0.587 55.504 56.100 -0.015 0.000 0.847 52 R CB 1.339 31.632 30.300 -0.012 0.000 1.111 52 R HN 0.422 nan 8.270 nan 0.000 0.452 53 V N 1.266 121.163 119.914 -0.027 0.000 3.859 53 V HA 0.489 4.609 4.120 -0.001 0.000 0.277 53 V C 0.633 176.708 176.094 -0.032 0.000 1.173 53 V CA -0.976 61.307 62.300 -0.028 0.000 0.872 53 V CB 0.191 31.994 31.823 -0.032 0.000 1.240 53 V HN 0.490 nan 8.190 nan 0.000 0.437 54 L N 1.400 122.603 121.223 -0.034 0.000 2.476 54 L HA 0.375 4.715 4.340 -0.001 0.000 0.255 54 L C 1.089 177.928 176.870 -0.052 0.000 1.218 54 L CA 0.159 54.977 54.840 -0.038 0.000 0.819 54 L CB 0.817 42.855 42.059 -0.035 0.000 1.119 54 L HN 1.008 nan 8.230 nan 0.000 0.485 55 S N -0.255 115.411 115.700 -0.057 0.000 2.589 55 S HA 0.107 4.577 4.470 -0.001 0.000 0.265 55 S C 1.156 175.689 174.600 -0.113 0.000 1.342 55 S CA -0.289 57.865 58.200 -0.076 0.000 1.005 55 S CB 1.140 64.297 63.200 -0.072 0.000 0.909 55 S HN 0.774 nan 8.310 nan 0.000 0.555 56 G N 1.337 110.046 108.800 -0.150 0.000 2.446 56 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.217 56 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.217 56 G C -0.996 173.688 174.900 -0.361 0.000 1.168 56 G CA 0.731 45.704 45.100 -0.213 0.000 0.771 56 G HN 0.674 nan 8.290 nan 0.000 0.551 57 P HA -0.017 nan 4.420 nan 0.000 0.219 57 P C 1.633 178.847 177.300 -0.143 0.000 1.146 57 P CA 0.748 63.627 63.100 -0.369 0.000 0.808 57 P CB -0.058 31.498 31.700 -0.241 0.000 0.779 58 L N -3.074 118.083 121.223 -0.111 0.000 2.592 58 L HA 0.297 4.636 4.340 -0.001 0.000 0.227 58 L C 1.374 178.219 176.870 -0.041 0.000 1.127 58 L CA 0.659 55.465 54.840 -0.057 0.000 0.884 58 L CB -0.541 41.490 42.059 -0.047 0.000 1.065 58 L HN 0.131 nan 8.230 nan 0.000 0.457 59 G N -0.912 107.859 108.800 -0.048 0.000 2.183 59 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.168 59 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.168 59 G C 0.894 175.780 174.900 -0.025 0.000 1.008 59 G CA -0.100 44.987 45.100 -0.021 0.000 0.677 59 G HN 0.342 nan 8.290 nan 0.000 0.498 60 G N 0.627 109.399 108.800 -0.047 0.000 2.450 60 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.220 60 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.220 60 G C 1.190 176.062 174.900 -0.048 0.000 1.130 60 G CA 1.796 46.864 45.100 -0.052 0.000 0.760 60 G HN 0.433 nan 8.290 nan 0.000 0.557 61 D N 0.368 120.752 120.400 -0.027 0.000 2.178 61 D HA -0.044 4.596 4.640 -0.001 0.000 0.201 61 D C 2.606 178.920 176.300 0.022 0.000 0.980 61 D CA 0.410 54.412 54.000 0.004 0.000 0.842 61 D CB -0.150 40.712 40.800 0.104 0.000 0.948 61 D HN 0.324 nan 8.370 nan 0.000 0.472 62 L N 0.188 121.425 121.223 0.023 0.000 2.156 62 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 62 L C 2.367 179.240 176.870 0.006 0.000 1.095 62 L CA 0.785 55.639 54.840 0.023 0.000 0.770 62 L CB -0.399 41.675 42.059 0.024 0.000 0.914 62 L HN 0.008 nan 8.230 nan 0.000 0.439 63 Q N 0.263 120.059 119.800 -0.006 0.000 2.084 63 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 63 Q C 2.328 178.318 176.000 -0.017 0.000 0.978 63 Q CA 1.428 57.223 55.803 -0.013 0.000 0.844 63 Q CB -0.023 28.703 28.738 -0.020 0.000 0.898 63 Q HN 0.525 nan 8.270 nan 0.000 0.426 64 I N -0.006 120.550 120.570 -0.024 0.000 2.286 64 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 64 I C 2.294 178.404 176.117 -0.012 0.000 1.104 64 I CA 0.959 62.242 61.300 -0.027 0.000 1.397 64 I CB -0.505 37.464 38.000 -0.053 0.000 1.072 64 I HN 0.274 nan 8.210 nan 0.000 0.417 65 G N 0.625 109.427 108.800 0.004 0.000 2.422 65 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 65 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 65 G C 1.860 176.759 174.900 -0.002 0.000 1.146 65 G CA 0.823 45.934 45.100 0.018 0.000 0.769 65 G HN 0.480 nan 8.290 nan 0.000 0.547 66 A N 0.804 123.619 122.820 -0.008 0.000 1.902 66 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 66 A C 2.430 179.986 177.584 -0.046 0.000 1.181 66 A CA 1.624 53.648 52.037 -0.023 0.000 0.623 66 A CB -0.327 18.666 19.000 -0.013 0.000 0.818 66 A HN 0.352 nan 8.150 nan 0.000 0.443 67 R N -0.915 119.564 120.500 -0.035 0.000 2.236 67 R HA 0.070 4.410 4.340 -0.001 0.000 0.208 67 R C 1.798 178.063 176.300 -0.058 0.000 1.036 67 R CA 0.773 56.847 56.100 -0.042 0.000 1.001 67 R CB -0.230 30.056 30.300 -0.023 0.000 0.896 67 R HN 0.378 nan 8.270 nan 0.000 0.464 68 V N 0.703 120.586 119.914 -0.052 0.000 2.307 68 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 68 V C 2.332 178.310 176.094 -0.194 0.000 1.045 68 V CA 2.062 64.326 62.300 -0.060 0.000 1.024 68 V CB -0.564 31.256 31.823 -0.005 0.000 0.651 68 V HN 0.395 nan 8.190 nan 0.000 0.449 69 A N -0.388 122.283 122.820 -0.248 0.000 1.972 69 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 69 A C 1.989 179.204 177.584 -0.616 0.000 1.169 69 A CA 1.647 53.323 52.037 -0.601 0.000 0.635 69 A CB -0.406 18.469 19.000 -0.208 0.000 0.810 69 A HN 0.664 nan 8.150 nan 0.000 0.446 70 E N -1.219 118.817 120.200 -0.273 0.000 2.476 70 E HA 0.271 4.621 4.350 -0.001 0.000 0.191 70 E C 0.950 177.479 176.600 -0.119 0.000 1.064 70 E CA 0.187 56.490 56.400 -0.161 0.000 0.866 70 E CB -0.164 29.487 29.700 -0.082 0.000 0.952 70 E HN 0.717 nan 8.360 nan 0.000 0.492 71 G N 2.331 111.044 108.800 -0.145 0.000 2.176 71 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.252 71 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.252 71 G C 0.597 175.489 174.900 -0.013 0.000 1.024 71 G CA 0.489 45.559 45.100 -0.051 0.000 0.755 71 G HN 0.271 nan 8.290 nan 0.000 0.507 72 K N -0.819 119.568 120.400 -0.021 0.000 2.372 72 K HA 0.423 4.742 4.320 -0.001 0.000 0.200 72 K C 0.280 176.892 176.600 0.019 0.000 1.022 72 K CA 0.074 56.362 56.287 0.002 0.000 1.125 72 K CB 1.376 33.872 32.500 -0.006 0.000 0.855 72 K HN 0.258 nan 8.250 nan 0.000 0.524 73 V N 1.907 121.833 119.914 0.021 0.000 2.531 73 V HA 0.093 4.213 4.120 -0.001 0.000 0.301 73 V C 0.484 176.615 176.094 0.062 0.000 1.034 73 V CA -0.568 61.754 62.300 0.036 0.000 0.865 73 V CB 1.788 33.622 31.823 0.019 0.000 0.995 73 V HN 0.072 nan 8.190 nan 0.000 0.424 74 L N 4.756 126.028 121.223 0.082 0.000 2.095 74 L HA 0.589 4.929 4.340 -0.001 0.000 0.204 74 L C 0.748 177.699 176.870 0.134 0.000 1.080 74 L CA 1.980 56.893 54.840 0.122 0.000 0.759 74 L CB 0.039 42.172 42.059 0.123 0.000 0.914 74 L HN 0.834 nan 8.230 nan 0.000 0.439 75 A N -1.998 120.869 122.820 0.079 0.000 2.608 75 A HA 0.661 4.980 4.320 -0.001 0.000 0.292 75 A C -1.659 175.939 177.584 0.023 0.000 1.066 75 A CA -0.442 51.629 52.037 0.058 0.000 0.676 75 A CB 1.218 20.276 19.000 0.096 0.000 1.277 75 A HN -0.173 nan 8.150 nan 0.000 0.413 76 V N 0.848 120.768 119.914 0.010 0.000 2.531 76 V HA 0.532 4.652 4.120 -0.001 0.000 0.301 76 V C -0.706 175.387 176.094 -0.002 0.000 1.034 76 V CA -0.579 61.725 62.300 0.007 0.000 0.865 76 V CB 1.674 33.515 31.823 0.030 0.000 0.995 76 V HN 0.738 nan 8.190 nan 0.000 0.424 77 V N 5.803 125.703 119.914 -0.024 0.000 2.311 77 V HA 0.426 4.546 4.120 -0.001 0.000 0.275 77 V C -0.794 175.294 176.094 -0.011 0.000 1.022 77 V CA -0.330 61.931 62.300 -0.066 0.000 0.830 77 V CB 1.235 32.958 31.823 -0.166 0.000 1.012 77 V HN 0.693 nan 8.190 nan 0.000 0.452 78 F N 6.689 126.547 119.950 -0.154 0.000 2.443 78 F HA 0.540 5.067 4.527 -0.001 0.000 0.369 78 F C -0.190 175.492 175.800 -0.196 0.000 1.090 78 F CA -1.685 56.215 58.000 -0.166 0.000 1.129 78 F CB 1.037 39.951 39.000 -0.143 0.000 1.367 78 F HN 0.296 nan 8.300 nan 0.000 0.465 79 L N 6.267 127.597 121.223 0.179 0.000 2.433 79 L HA 0.222 4.562 4.340 -0.001 0.000 0.284 79 L C 0.264 177.143 176.870 0.014 0.000 1.120 79 L CA 0.004 54.861 54.840 0.028 0.000 0.879 79 L CB 0.093 42.140 42.059 -0.020 0.000 1.232 79 L HN 0.494 nan 8.230 nan 0.000 0.454 80 Q N 1.624 121.340 119.800 -0.139 0.000 2.260 80 Q HA 0.229 4.569 4.340 -0.001 0.000 0.238 80 Q C -0.560 175.488 176.000 0.080 0.000 0.948 80 Q CA -0.709 54.981 55.803 -0.188 0.000 0.895 80 Q CB 1.701 30.210 28.738 -0.382 0.000 1.218 80 Q HN 0.318 nan 8.270 nan 0.000 0.470 81 D N 1.856 122.458 120.400 0.337 0.000 2.443 81 D HA 0.158 4.798 4.640 -0.001 0.000 0.221 81 D C -1.804 174.536 176.300 0.067 0.000 1.097 81 D CA -2.275 51.820 54.000 0.159 0.000 0.865 81 D CB 1.142 42.025 40.800 0.139 0.000 1.034 81 D HN 0.244 nan 8.370 nan 0.000 0.511 82 P HA 0.032 nan 4.420 nan 0.000 0.245 82 P C 0.860 178.148 177.300 -0.020 0.000 1.212 82 P CA 0.250 63.341 63.100 -0.015 0.000 0.774 82 P CB 0.424 32.110 31.700 -0.024 0.000 0.999 83 L N -1.167 120.049 121.223 -0.013 0.000 2.728 83 L HA 0.244 4.583 4.340 -0.001 0.000 0.238 83 L C 0.271 177.124 176.870 -0.028 0.000 1.143 83 L CA 0.276 55.105 54.840 -0.018 0.000 0.937 83 L CB 0.053 42.107 42.059 -0.008 0.000 1.225 83 L HN -0.165 nan 8.230 nan 0.000 0.507 84 T N 0.443 114.971 114.554 -0.044 0.000 2.886 84 T HA 0.649 4.999 4.350 -0.001 0.000 0.292 84 T C -0.253 174.387 174.700 -0.101 0.000 1.012 84 T CA -0.479 61.581 62.100 -0.066 0.000 0.982 84 T CB 2.491 71.314 68.868 -0.075 0.000 1.018 84 T HN 0.084 nan 8.240 nan 0.000 0.451 85 A N 3.612 126.377 122.820 -0.092 0.000 2.309 85 A HA 0.734 5.054 4.320 -0.001 0.000 0.298 85 A C 0.085 177.581 177.584 -0.145 0.000 1.165 85 A CA -0.609 51.364 52.037 -0.107 0.000 0.821 85 A CB 0.419 19.376 19.000 -0.071 0.000 1.102 85 A HN 0.784 nan 8.150 nan 0.000 0.500 86 K N 2.667 122.940 120.400 -0.213 0.000 2.435 86 K HA 0.541 4.861 4.320 -0.001 0.000 0.251 86 K C -2.702 173.768 176.600 -0.215 0.000 0.954 86 K CA -1.595 54.529 56.287 -0.271 0.000 0.820 86 K CB 1.931 34.069 32.500 -0.603 0.000 1.292 86 K HN 0.280 nan 8.250 nan 0.000 0.436 87 P HA -0.141 nan 4.420 nan 0.000 0.220 87 P C 0.383 177.726 177.300 0.070 0.000 1.148 87 P CA 1.379 64.493 63.100 0.023 0.000 0.803 87 P CB -0.319 31.434 31.700 0.089 0.000 0.782 88 H N -2.159 116.921 119.070 0.015 0.000 2.610 88 H HA 0.332 4.887 4.556 -0.001 0.000 0.302 88 H C 1.610 176.977 175.328 0.065 0.000 1.063 88 H CA -0.302 55.773 56.048 0.046 0.000 1.159 88 H CB -0.186 29.617 29.762 0.068 0.000 1.427 88 H HN 0.005 nan 8.280 nan 0.000 0.553 89 E N 2.101 122.251 120.200 -0.082 0.000 2.110 89 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 89 E C -0.610 176.002 176.600 0.020 0.000 0.988 89 E CA 0.868 57.233 56.400 -0.057 0.000 0.804 89 E CB -0.741 28.909 29.700 -0.084 0.000 0.745 89 E HN 0.452 nan 8.360 nan 0.000 0.458 90 P HA -0.082 nan 4.420 nan 0.000 0.215 90 P C 0.407 177.751 177.300 0.073 0.000 1.153 90 P CA 1.796 64.922 63.100 0.044 0.000 0.853 90 P CB -0.033 31.692 31.700 0.042 0.000 0.788 91 D N -0.991 119.478 120.400 0.114 0.000 2.123 91 D HA -0.126 4.514 4.640 -0.001 0.000 0.196 91 D C 1.925 178.328 176.300 0.173 0.000 0.992 91 D CA 0.937 55.022 54.000 0.142 0.000 0.833 91 D CB -1.046 39.866 40.800 0.188 0.000 0.954 91 D HN -0.037 nan 8.370 nan 0.000 0.455 92 V N 0.787 120.822 119.914 0.201 0.000 2.295 92 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 92 V C 2.393 178.541 176.094 0.090 0.000 1.049 92 V CA 1.497 63.921 62.300 0.207 0.000 1.024 92 V CB -0.462 31.432 31.823 0.119 0.000 0.648 92 V HN 0.197 nan 8.190 nan 0.000 0.447 93 Q N -0.129 119.698 119.800 0.044 0.000 2.124 93 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 93 Q C 2.420 178.441 176.000 0.036 0.000 0.977 93 Q CA 1.899 57.712 55.803 0.016 0.000 0.850 93 Q CB -0.733 28.008 28.738 0.004 0.000 0.901 93 Q HN 0.659 nan 8.270 nan 0.000 0.429 94 A N 0.886 123.740 122.820 0.056 0.000 1.898 94 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 94 A C 2.129 179.755 177.584 0.071 0.000 1.181 94 A CA 1.315 53.386 52.037 0.057 0.000 0.620 94 A CB -0.618 18.418 19.000 0.060 0.000 0.819 94 A HN 0.334 nan 8.150 nan 0.000 0.442 95 L N -0.510 120.771 121.223 0.098 0.000 2.017 95 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 95 L C 2.425 179.353 176.870 0.096 0.000 1.073 95 L CA 2.127 57.034 54.840 0.111 0.000 0.745 95 L CB -0.544 41.619 42.059 0.173 0.000 0.894 95 L HN 0.425 nan 8.230 nan 0.000 0.432 96 M N -1.064 118.583 119.600 0.078 0.000 2.159 96 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 96 M C 2.488 178.805 176.300 0.028 0.000 1.063 96 M CA 1.648 56.971 55.300 0.038 0.000 1.110 96 M CB -0.429 32.165 32.600 -0.011 0.000 1.374 96 M HN 0.296 nan 8.290 nan 0.000 0.411 97 R N 0.606 121.123 120.500 0.030 0.000 2.073 97 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 97 R C 2.073 178.397 176.300 0.040 0.000 1.134 97 R CA 1.881 57.994 56.100 0.022 0.000 0.952 97 R CB -0.294 30.018 30.300 0.020 0.000 0.850 97 R HN 0.422 nan 8.270 nan 0.000 0.433 98 V N -1.833 118.126 119.914 0.075 0.000 2.626 98 V HA -0.195 3.925 4.120 -0.001 0.000 0.252 98 V C 2.250 178.442 176.094 0.163 0.000 1.067 98 V CA 1.441 63.827 62.300 0.142 0.000 1.081 98 V CB -0.983 30.933 31.823 0.156 0.000 0.686 98 V HN 0.369 nan 8.190 nan 0.000 0.468 99 C N 1.208 120.565 119.300 0.096 0.000 2.429 99 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 99 C C 2.816 177.837 174.990 0.051 0.000 1.262 99 C CA 1.541 60.605 59.018 0.077 0.000 1.733 99 C CB -1.541 26.226 27.740 0.045 0.000 2.010 99 C HN 0.686 nan 8.230 nan 0.000 0.483 100 N N 0.892 119.605 118.700 0.020 0.000 2.142 100 N HA -0.080 4.660 4.740 -0.001 0.000 0.186 100 N C 1.726 177.213 175.510 -0.038 0.000 1.023 100 N CA 1.012 54.055 53.050 -0.013 0.000 0.852 100 N CB -0.626 37.847 38.487 -0.023 0.000 0.998 100 N HN 0.324 nan 8.380 nan 0.000 0.424 101 V N 1.202 121.081 119.914 -0.058 0.000 2.332 101 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 101 V C 1.372 177.267 176.094 -0.331 0.000 1.055 101 V CA 1.504 63.684 62.300 -0.200 0.000 1.038 101 V CB -0.512 31.154 31.823 -0.261 0.000 0.651 101 V HN 0.456 nan 8.190 nan 0.000 0.450 102 H N -0.537 118.535 119.070 0.005 0.000 2.517 102 H HA 0.289 4.845 4.556 -0.001 0.000 0.282 102 H C 1.802 177.136 175.328 0.009 0.000 1.023 102 H CA 0.693 56.747 56.048 0.010 0.000 1.169 102 H CB 0.096 29.867 29.762 0.015 0.000 1.454 102 H HN 0.513 nan 8.280 nan 0.000 0.556 103 G N 1.584 110.414 108.800 0.051 0.000 2.249 103 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.273 103 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.273 103 G C 0.178 175.097 174.900 0.031 0.000 1.036 103 G CA 0.420 45.536 45.100 0.026 0.000 0.824 103 G HN 0.235 nan 8.290 nan 0.000 0.504 104 V N 2.631 122.572 119.914 0.045 0.000 2.385 104 V HA 0.377 4.496 4.120 -0.001 0.000 0.269 104 V C -0.946 175.133 176.094 -0.025 0.000 1.043 104 V CA -1.420 60.900 62.300 0.032 0.000 0.906 104 V CB 1.389 33.246 31.823 0.057 0.000 0.995 104 V HN 0.318 nan 8.190 nan 0.000 0.467 105 P HA 0.152 nan 4.420 nan 0.000 0.268 105 P C -0.918 176.326 177.300 -0.094 0.000 1.204 105 P CA -0.183 62.818 63.100 -0.165 0.000 0.768 105 P CB 1.331 32.810 31.700 -0.369 0.000 0.842 106 L N 3.084 124.255 121.223 -0.087 0.000 2.381 106 L HA 0.722 5.061 4.340 -0.001 0.000 0.274 106 L C -1.050 175.780 176.870 -0.068 0.000 0.988 106 L CA -0.781 54.030 54.840 -0.048 0.000 0.824 106 L CB 1.853 43.899 42.059 -0.021 0.000 1.263 106 L HN 0.457 nan 8.230 nan 0.000 0.410 107 A N 2.381 125.166 122.820 -0.059 0.000 2.288 107 A HA 0.584 4.904 4.320 -0.001 0.000 0.320 107 A C 0.654 178.195 177.584 -0.072 0.000 1.217 107 A CA 0.202 52.192 52.037 -0.079 0.000 0.840 107 A CB 0.756 19.696 19.000 -0.099 0.000 1.179 107 A HN 0.907 nan 8.150 nan 0.000 0.504 108 T N -1.070 113.429 114.554 -0.092 0.000 3.040 108 T HA 0.206 4.555 4.350 -0.001 0.000 0.250 108 T C 0.318 174.952 174.700 -0.109 0.000 1.058 108 T CA 0.450 62.478 62.100 -0.121 0.000 0.988 108 T CB -0.613 68.163 68.868 -0.154 0.000 0.993 108 T HN 0.811 nan 8.240 nan 0.000 0.519 109 N N -0.535 118.109 118.700 -0.094 0.000 2.774 109 N HA 0.456 5.196 4.740 -0.001 0.000 0.264 109 N C 0.288 175.744 175.510 -0.091 0.000 1.415 109 N CA -1.046 51.956 53.050 -0.079 0.000 0.815 109 N CB 0.800 39.253 38.487 -0.056 0.000 1.514 109 N HN -0.108 nan 8.380 nan 0.000 0.523 110 L N 0.312 121.495 121.223 -0.067 0.000 2.013 110 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 110 L C 1.555 178.422 176.870 -0.004 0.000 1.073 110 L CA 1.734 56.542 54.840 -0.052 0.000 0.753 110 L CB -0.550 41.517 42.059 0.014 0.000 0.890 110 L HN 0.608 nan 8.230 nan 0.000 0.432 111 V N -0.235 119.684 119.914 0.008 0.000 2.343 111 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 111 V C 2.738 178.839 176.094 0.012 0.000 1.051 111 V CA 1.603 63.919 62.300 0.027 0.000 1.036 111 V CB -1.374 30.459 31.823 0.016 0.000 0.654 111 V HN 0.606 nan 8.190 nan 0.000 0.451 112 A N -0.071 122.735 122.820 -0.024 0.000 1.969 112 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 112 A C 2.408 179.967 177.584 -0.042 0.000 1.169 112 A CA 1.850 53.863 52.037 -0.040 0.000 0.635 112 A CB -0.640 18.322 19.000 -0.064 0.000 0.810 112 A HN 0.559 nan 8.150 nan 0.000 0.445 113 A N -0.397 122.376 122.820 -0.078 0.000 1.930 113 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 113 A C 1.941 179.588 177.584 0.105 0.000 1.175 113 A CA 1.587 53.546 52.037 -0.130 0.000 0.627 113 A CB -0.366 18.317 19.000 -0.528 0.000 0.815 113 A HN 0.437 nan 8.150 nan 0.000 0.443 114 E N 0.034 120.338 120.200 0.173 0.000 2.077 114 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 114 E C 2.339 179.001 176.600 0.104 0.000 0.989 114 E CA 1.252 57.780 56.400 0.214 0.000 0.800 114 E CB -0.560 29.260 29.700 0.201 0.000 0.746 114 E HN 0.574 nan 8.360 nan 0.000 0.452 115 A N 1.083 123.946 122.820 0.071 0.000 1.898 115 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 115 A C 2.212 179.844 177.584 0.079 0.000 1.181 115 A CA 1.029 53.100 52.037 0.057 0.000 0.620 115 A CB -0.488 18.523 19.000 0.019 0.000 0.819 115 A HN 0.213 nan 8.150 nan 0.000 0.442 116 L N -0.656 120.602 121.223 0.058 0.000 2.027 116 L HA -0.058 4.282 4.340 -0.001 0.000 0.206 116 L C 2.166 179.144 176.870 0.180 0.000 1.074 116 L CA 1.789 56.685 54.840 0.093 0.000 0.745 116 L CB -0.617 41.456 42.059 0.023 0.000 0.898 116 L HN 0.369 nan 8.230 nan 0.000 0.433 117 I N -0.345 120.287 120.570 0.104 0.000 2.361 117 I HA -0.182 3.988 4.170 -0.001 0.000 0.251 117 I C 2.347 178.453 176.117 -0.018 0.000 1.133 117 I CA 1.432 62.733 61.300 0.001 0.000 1.413 117 I CB -0.588 37.289 38.000 -0.204 0.000 1.073 117 I HN 0.264 nan 8.210 nan 0.000 0.424 118 A N -0.673 122.166 122.820 0.032 0.000 1.930 118 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 118 A C 2.220 179.870 177.584 0.111 0.000 1.175 118 A CA 1.505 53.575 52.037 0.055 0.000 0.627 118 A CB -1.477 17.568 19.000 0.075 0.000 0.815 118 A HN 0.710 nan 8.150 nan 0.000 0.443 119 W N 0.672 121.956 121.300 -0.026 0.000 2.388 119 W HA -0.108 4.551 4.660 -0.000 0.000 0.294 119 W C 1.660 178.169 176.519 -0.016 0.000 1.212 119 W CA 1.738 59.074 57.345 -0.015 0.000 1.271 119 W CB -0.161 29.289 29.460 -0.016 0.000 1.126 119 W HN 0.279 nan 8.180 nan 0.000 0.535 120 I N 0.360 120.951 120.570 0.035 0.000 2.202 120 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 120 I C 2.737 178.762 176.117 -0.152 0.000 1.091 120 I CA 1.621 62.799 61.300 -0.202 0.000 1.368 120 I CB -0.767 37.140 38.000 -0.154 0.000 1.058 120 I HN -0.046 nan 8.210 nan 0.000 0.410 121 R N 1.935 122.399 120.500 -0.061 0.000 2.115 121 R HA -0.254 4.086 4.340 -0.001 0.000 0.239 121 R C 2.253 178.536 176.300 -0.029 0.000 1.133 121 R CA 2.433 58.530 56.100 -0.006 0.000 0.935 121 R CB -0.209 30.091 30.300 -0.001 0.000 0.853 121 R HN 0.397 nan 8.270 nan 0.000 0.433 122 K N -0.549 119.807 120.400 -0.073 0.000 2.426 122 K HA 0.095 4.415 4.320 -0.001 0.000 0.193 122 K C 0.752 177.265 176.600 -0.145 0.000 1.028 122 K CA 0.626 56.865 56.287 -0.079 0.000 1.047 122 K CB 0.385 32.855 32.500 -0.050 0.000 0.821 122 K HN 0.188 nan 8.250 nan 0.000 0.513 123 G N 0.000 108.639 108.800 -0.268 0.000 5.446 123 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 123 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 123 G CA 0.000 44.897 45.100 -0.338 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925