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 3izb_1_K DATA FIRST_RESID 19 DATA SEQUENCE IYASFNDTFV HVTDLSGKET IARVTGGMKV KADRDESSPY AAMLAAQDVA DATA SEQUENCE AKCKEVGITA VHVKIRATGG TRTKTPGPGG QAALRALARS GLRIGRIEDV DATA SEQUENCE TPVPSDSTRK KGGRRGRRL 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.115 176.117 -0.003 0.000 1.063 19 I CA 0.000 61.324 61.300 0.040 0.000 1.566 19 I CB 0.000 38.021 38.000 0.035 0.000 1.214 20 Y N 4.319 124.590 120.300 -0.048 0.000 2.733 20 Y HA 0.254 4.803 4.550 -0.000 0.000 0.359 20 Y C 1.299 177.142 175.900 -0.094 0.000 1.242 20 Y CA -0.082 57.981 58.100 -0.061 0.000 1.715 20 Y CB 0.166 38.589 38.460 -0.061 0.000 1.365 20 Y HN 0.625 nan 8.280 nan 0.000 0.488 21 A N 3.478 126.257 122.820 -0.068 0.000 2.507 21 A HA 0.480 4.800 4.320 -0.000 0.000 0.235 21 A C 0.282 177.829 177.584 -0.061 0.000 1.070 21 A CA 0.447 52.444 52.037 -0.068 0.000 0.768 21 A CB -0.034 18.929 19.000 -0.061 0.000 1.011 21 A HN 1.133 nan 8.150 nan 0.000 0.502 22 S N -0.693 114.963 115.700 -0.074 0.000 3.148 22 S HA 0.249 4.718 4.470 -0.000 0.000 0.233 22 S C -1.093 173.355 174.600 -0.254 0.000 0.424 22 S CA -0.610 57.508 58.200 -0.136 0.000 0.704 22 S CB -1.754 61.318 63.200 -0.214 0.000 0.704 22 S HN 1.389 nan 8.310 nan 0.000 0.709 23 F N 1.705 121.667 119.950 0.020 0.000 2.839 23 F HA 0.614 5.140 4.527 -0.000 0.000 0.344 23 F C -0.152 175.651 175.800 0.006 0.000 1.242 23 F CA -0.527 57.481 58.000 0.014 0.000 1.091 23 F CB 2.195 41.206 39.000 0.019 0.000 1.374 23 F HN 0.806 nan 8.300 nan 0.000 0.553 24 N N 2.093 120.903 118.700 0.184 0.000 2.699 24 N HA 0.215 4.955 4.740 -0.000 0.000 0.271 24 N C -1.928 173.618 175.510 0.059 0.000 1.216 24 N CA -0.548 52.561 53.050 0.099 0.000 0.844 24 N CB 1.064 39.570 38.487 0.033 0.000 1.462 24 N HN 0.313 nan 8.380 nan 0.000 0.555 25 D N 1.681 122.126 120.400 0.075 0.000 2.389 25 D HA 0.133 4.772 4.640 -0.000 0.000 0.247 25 D C 0.141 176.436 176.300 -0.007 0.000 1.128 25 D CA 0.524 54.537 54.000 0.021 0.000 0.884 25 D CB 1.047 41.911 40.800 0.107 0.000 1.194 25 D HN 0.445 nan 8.370 nan 0.000 0.441 26 T N -0.963 113.488 114.554 -0.172 0.000 2.841 26 T HA 0.674 5.023 4.350 -0.000 0.000 0.283 26 T C -0.535 173.901 174.700 -0.441 0.000 1.000 26 T CA -0.841 61.172 62.100 -0.144 0.000 0.977 26 T CB 0.642 69.445 68.868 -0.108 0.000 0.979 26 T HN 0.088 nan 8.240 nan 0.000 0.446 27 F N 1.166 121.098 119.950 -0.030 0.000 2.508 27 F HA 0.652 5.179 4.527 -0.000 0.000 0.325 27 F C -0.349 175.359 175.800 -0.153 0.000 1.090 27 F CA -1.077 56.859 58.000 -0.106 0.000 0.945 27 F CB 2.415 41.383 39.000 -0.053 0.000 1.156 27 F HN 0.393 nan 8.300 nan 0.000 0.463 28 V N 3.457 123.306 119.914 -0.107 0.000 2.378 28 V HA 0.319 4.439 4.120 -0.000 0.000 0.288 28 V C -0.720 175.203 176.094 -0.286 0.000 1.016 28 V CA -0.684 61.543 62.300 -0.120 0.000 0.840 28 V CB 1.007 32.784 31.823 -0.076 0.000 0.994 28 V HN 0.598 nan 8.190 nan 0.000 0.431 29 H N 3.506 122.635 119.070 0.098 0.000 2.551 29 H HA 0.504 5.060 4.556 -0.000 0.000 0.321 29 H C -0.704 174.651 175.328 0.045 0.000 1.028 29 H CA -0.294 55.797 56.048 0.071 0.000 1.215 29 H CB 2.181 31.972 29.762 0.049 0.000 1.414 29 H HN 0.373 nan 8.280 nan 0.000 0.480 30 V N 4.631 124.615 119.914 0.116 0.000 2.370 30 V HA 0.293 4.413 4.120 -0.000 0.000 0.283 30 V C 0.244 176.386 176.094 0.080 0.000 1.023 30 V CA -0.458 61.886 62.300 0.073 0.000 0.857 30 V CB 1.566 33.419 31.823 0.049 0.000 0.985 30 V HN 0.915 nan 8.190 nan 0.000 0.443 31 T N -0.345 114.245 114.554 0.059 0.000 2.900 31 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 31 T C 0.344 175.064 174.700 0.034 0.000 1.044 31 T CA -0.745 61.382 62.100 0.044 0.000 0.995 31 T CB 1.924 70.815 68.868 0.039 0.000 1.072 31 T HN 0.371 nan 8.240 nan 0.000 0.473 32 D N 0.600 121.016 120.400 0.028 0.000 2.182 32 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 32 D C 1.916 178.230 176.300 0.023 0.000 0.986 32 D CA 0.944 54.957 54.000 0.023 0.000 0.847 32 D CB -0.140 40.672 40.800 0.020 0.000 0.942 32 D HN 0.520 nan 8.370 nan 0.000 0.467 33 L N -0.265 120.974 121.223 0.026 0.000 2.093 33 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 33 L C 1.019 177.906 176.870 0.028 0.000 1.085 33 L CA 0.709 55.566 54.840 0.027 0.000 0.755 33 L CB -0.114 41.963 42.059 0.029 0.000 0.904 33 L HN 0.035 nan 8.230 nan 0.000 0.435 34 S N -2.283 113.435 115.700 0.030 0.000 2.643 34 S HA 0.720 5.190 4.470 -0.000 0.000 0.270 34 S C -0.602 174.018 174.600 0.033 0.000 1.166 34 S CA -0.374 57.843 58.200 0.028 0.000 0.815 34 S CB 1.702 64.919 63.200 0.029 0.000 1.139 34 S HN 0.039 nan 8.310 nan 0.000 0.472 35 G N 0.089 108.906 108.800 0.030 0.000 2.638 35 G HA2 0.700 4.660 3.960 -0.000 0.000 0.302 35 G HA3 0.700 4.660 3.960 -0.000 0.000 0.302 35 G C -1.783 173.142 174.900 0.041 0.000 1.365 35 G CA -0.884 44.239 45.100 0.039 0.000 0.987 35 G HN 0.679 nan 8.290 nan 0.000 0.495 36 K N 1.114 121.554 120.400 0.067 0.000 2.469 36 K HA 0.425 4.744 4.320 -0.000 0.000 0.254 36 K C -1.023 175.643 176.600 0.111 0.000 0.939 36 K CA -0.797 55.536 56.287 0.077 0.000 0.812 36 K CB 3.200 35.750 32.500 0.084 0.000 1.301 36 K HN 0.513 nan 8.250 nan 0.000 0.433 37 E N 1.447 121.705 120.200 0.097 0.000 2.183 37 E HA 0.243 4.592 4.350 -0.000 0.000 0.271 37 E C -0.899 175.787 176.600 0.144 0.000 0.919 37 E CA -0.754 55.721 56.400 0.125 0.000 0.781 37 E CB 2.026 31.774 29.700 0.079 0.000 1.140 37 E HN 0.569 nan 8.360 nan 0.000 0.402 38 T N -0.174 114.517 114.554 0.229 0.000 2.864 38 T HA 0.351 4.701 4.350 -0.000 0.000 0.310 38 T C 0.782 175.615 174.700 0.222 0.000 1.040 38 T CA -0.715 61.486 62.100 0.169 0.000 0.977 38 T CB -0.173 68.749 68.868 0.089 0.000 0.976 38 T HN 0.430 nan 8.240 nan 0.000 0.459 39 I N 2.371 123.029 120.570 0.145 0.000 3.266 39 I HA -0.007 4.163 4.170 -0.000 0.000 0.349 39 I C 1.862 178.049 176.117 0.117 0.000 1.000 39 I CA -0.278 61.092 61.300 0.117 0.000 1.262 39 I CB -1.879 36.151 38.000 0.051 0.000 1.001 39 I HN 0.817 nan 8.210 nan 0.000 0.666 40 A N 1.773 124.688 122.820 0.158 0.000 2.611 40 A HA 0.047 4.367 4.320 -0.000 0.000 0.374 40 A C 0.900 178.554 177.584 0.116 0.000 1.346 40 A CA 0.958 53.070 52.037 0.125 0.000 1.309 40 A CB 0.235 19.295 19.000 0.099 0.000 1.177 40 A HN 0.619 nan 8.150 nan 0.000 0.573 41 R N -2.760 117.790 120.500 0.083 0.000 3.045 41 R HA 0.466 4.806 4.340 -0.000 0.000 0.245 41 R C 1.201 177.531 176.300 0.051 0.000 1.333 41 R CA -0.359 55.771 56.100 0.050 0.000 1.036 41 R CB 1.064 31.365 30.300 0.002 0.000 1.340 41 R HN 0.402 nan 8.270 nan 0.000 0.488 42 V N 0.185 120.092 119.914 -0.011 0.000 2.407 42 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 42 V C 2.336 178.414 176.094 -0.027 0.000 1.055 42 V CA 2.434 64.716 62.300 -0.031 0.000 1.049 42 V CB -1.025 30.721 31.823 -0.128 0.000 0.662 42 V HN 1.011 nan 8.190 nan 0.000 0.455 43 T N -1.958 112.573 114.554 -0.039 0.000 2.788 43 T HA 0.096 4.446 4.350 -0.000 0.000 0.268 43 T C 1.731 176.418 174.700 -0.021 0.000 1.044 43 T CA 1.780 63.861 62.100 -0.033 0.000 1.139 43 T CB -0.031 68.815 68.868 -0.035 0.000 0.867 43 T HN 1.102 nan 8.240 nan 0.000 0.454 44 G N 0.502 109.295 108.800 -0.011 0.000 2.218 44 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 44 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 44 G C 0.431 175.316 174.900 -0.025 0.000 0.994 44 G CA -0.055 45.033 45.100 -0.020 0.000 0.637 44 G HN 1.007 nan 8.290 nan 0.000 0.505 45 G N 1.057 109.847 108.800 -0.016 0.000 2.491 45 G HA2 0.557 4.516 3.960 -0.000 0.000 0.242 45 G HA3 0.557 4.516 3.960 -0.000 0.000 0.242 45 G C 0.595 175.493 174.900 -0.004 0.000 1.266 45 G CA 0.218 45.310 45.100 -0.014 0.000 0.844 45 G HN 0.677 nan 8.290 nan 0.000 0.571 46 M N 1.714 121.310 119.600 -0.006 0.000 2.108 46 M HA 0.361 4.840 4.480 -0.000 0.000 0.354 46 M C 0.414 176.720 176.300 0.009 0.000 1.229 46 M CA -0.452 54.850 55.300 0.003 0.000 1.081 46 M CB 1.746 34.342 32.600 -0.007 0.000 1.606 46 M HN 0.511 nan 8.290 nan 0.000 0.467 47 K N 2.057 122.469 120.400 0.020 0.000 2.021 47 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 47 K C 0.656 177.265 176.600 0.015 0.000 1.047 47 K CA 1.197 57.494 56.287 0.017 0.000 0.943 47 K CB 0.292 32.805 32.500 0.023 0.000 0.725 47 K HN 0.776 nan 8.250 nan 0.000 0.439 48 V N -1.707 118.219 119.914 0.019 0.000 3.282 48 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 48 V C -1.978 174.129 176.094 0.022 0.000 1.451 48 V CA -1.427 60.883 62.300 0.016 0.000 1.062 48 V CB 2.040 33.872 31.823 0.015 0.000 1.128 48 V HN 0.016 nan 8.190 nan 0.000 0.456 49 K N 0.482 120.893 120.400 0.018 0.000 2.509 49 K HA 1.023 5.343 4.320 -0.000 0.000 0.266 49 K C -0.841 175.770 176.600 0.018 0.000 0.987 49 K CA -0.036 56.265 56.287 0.023 0.000 0.868 49 K CB 2.415 34.923 32.500 0.014 0.000 1.421 49 K HN 1.646 nan 8.250 nan 0.000 0.444 50 A N 1.162 123.995 122.820 0.021 0.000 2.589 50 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 50 A C -1.854 175.737 177.584 0.011 0.000 1.062 50 A CA -0.712 51.332 52.037 0.011 0.000 0.686 50 A CB 1.234 20.240 19.000 0.010 0.000 1.282 50 A HN 0.713 nan 8.150 nan 0.000 0.404 51 D N 0.426 120.824 120.400 -0.004 0.000 2.639 51 D HA 0.269 4.909 4.640 -0.000 0.000 0.271 51 D C -0.841 175.440 176.300 -0.032 0.000 1.254 51 D CA -0.815 53.180 54.000 -0.009 0.000 0.810 51 D CB 1.390 42.186 40.800 -0.006 0.000 1.351 51 D HN 0.582 nan 8.370 nan 0.000 0.427 52 R N 0.377 120.851 120.500 -0.043 0.000 2.490 52 R HA 0.214 4.554 4.340 -0.000 0.000 0.280 52 R C -0.676 175.544 176.300 -0.133 0.000 1.077 52 R CA 0.532 56.580 56.100 -0.086 0.000 1.065 52 R CB 0.324 30.574 30.300 -0.083 0.000 1.003 52 R HN 0.489 nan 8.270 nan 0.000 0.470 53 D N 1.082 121.354 120.400 -0.213 0.000 3.683 53 D HA -0.114 4.526 4.640 -0.000 0.000 0.134 53 D C 0.547 176.730 176.300 -0.196 0.000 0.579 53 D CA 0.909 54.701 54.000 -0.346 0.000 0.757 53 D CB -0.719 39.900 40.800 -0.301 0.000 1.395 53 D HN 0.692 nan 8.370 nan 0.000 0.329 54 E N 0.755 120.889 120.200 -0.111 0.000 2.118 54 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 54 E C 1.021 177.574 176.600 -0.078 0.000 0.992 54 E CA 1.465 57.823 56.400 -0.069 0.000 0.804 54 E CB 0.065 29.737 29.700 -0.046 0.000 0.741 54 E HN 0.497 nan 8.360 nan 0.000 0.458 55 S N -0.034 115.602 115.700 -0.108 0.000 2.707 55 S HA 0.148 4.618 4.470 -0.000 0.000 0.276 55 S C 1.278 175.787 174.600 -0.152 0.000 1.179 55 S CA -0.230 57.913 58.200 -0.097 0.000 0.992 55 S CB 1.585 64.740 63.200 -0.074 0.000 1.030 55 S HN 0.156 nan 8.310 nan 0.000 0.554 56 S N 0.078 115.728 115.700 -0.083 0.000 2.419 56 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 56 S C -1.644 172.923 174.600 -0.055 0.000 1.019 56 S CA 0.306 58.478 58.200 -0.046 0.000 0.982 56 S CB -1.678 61.530 63.200 0.013 0.000 0.789 56 S HN 0.717 nan 8.310 nan 0.000 0.490 57 P HA 0.561 nan 4.420 nan 0.000 0.296 57 P C -1.426 175.820 177.300 -0.089 0.000 1.310 57 P CA -0.722 62.373 63.100 -0.008 0.000 0.900 57 P CB 0.799 32.500 31.700 0.001 0.000 1.111 58 Y N 0.799 121.102 120.300 0.006 0.000 2.499 58 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 58 Y C 0.772 176.675 175.900 0.006 0.000 0.987 58 Y CA -0.146 57.958 58.100 0.006 0.000 1.044 58 Y CB 2.242 40.705 38.460 0.005 0.000 1.245 58 Y HN 0.839 nan 8.280 nan 0.000 0.461 59 A N 0.895 123.813 122.820 0.163 0.000 5.207 59 A HA 0.247 4.567 4.320 -0.000 0.000 0.198 59 A C 0.330 177.951 177.584 0.061 0.000 2.558 59 A CA -0.360 51.731 52.037 0.090 0.000 0.709 59 A CB -1.809 17.230 19.000 0.063 0.000 0.662 59 A HN 1.533 nan 8.150 nan 0.000 0.297 60 A N -0.755 122.090 122.820 0.042 0.000 1.941 60 A HA 0.377 4.697 4.320 -0.000 0.000 0.207 60 A C 0.573 178.178 177.584 0.034 0.000 1.467 60 A CA 1.525 53.582 52.037 0.033 0.000 1.520 60 A CB -1.215 17.799 19.000 0.024 0.000 0.718 60 A HN 0.938 nan 8.150 nan 0.000 0.608 61 M N 0.232 119.860 119.600 0.047 0.000 2.065 61 M HA 0.559 5.039 4.480 -0.000 0.000 0.332 61 M C 0.038 176.357 176.300 0.032 0.000 0.988 61 M CA 0.155 55.476 55.300 0.036 0.000 0.944 61 M CB 0.064 32.691 32.600 0.044 0.000 1.357 61 M HN 0.421 nan 8.290 nan 0.000 0.388 62 L N 0.315 121.551 121.223 0.021 0.000 1.309 62 L HA 0.121 4.461 4.340 -0.000 0.000 0.043 62 L C 1.780 178.659 176.870 0.016 0.000 1.618 62 L CA 0.575 55.424 54.840 0.016 0.000 1.058 62 L CB -0.854 41.224 42.059 0.032 0.000 2.052 62 L HN 0.430 nan 8.230 nan 0.000 0.418 63 A N 1.157 123.990 122.820 0.022 0.000 2.038 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.224 63 A C 1.267 178.860 177.584 0.015 0.000 1.190 63 A CA 1.779 53.827 52.037 0.019 0.000 0.668 63 A CB -1.165 17.848 19.000 0.021 0.000 0.820 63 A HN 0.594 nan 8.150 nan 0.000 0.474 64 A N -0.759 122.069 122.820 0.013 0.000 2.587 64 A HA 0.151 4.471 4.320 -0.000 0.000 0.233 64 A C 1.050 178.638 177.584 0.007 0.000 1.049 64 A CA 0.609 52.651 52.037 0.009 0.000 0.754 64 A CB 0.014 19.019 19.000 0.008 0.000 0.977 64 A HN 0.635 nan 8.150 nan 0.000 0.509 65 Q N 1.346 121.150 119.800 0.006 0.000 2.167 65 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 65 Q C 0.938 176.940 176.000 0.003 0.000 0.970 65 Q CA 1.941 57.747 55.803 0.004 0.000 0.855 65 Q CB -0.178 28.562 28.738 0.004 0.000 0.911 65 Q HN 0.929 nan 8.270 nan 0.000 0.438 66 D N 0.393 120.794 120.400 0.002 0.000 2.123 66 D HA -0.154 4.485 4.640 -0.000 0.000 0.196 66 D C 1.913 178.212 176.300 -0.002 0.000 0.992 66 D CA 1.369 55.369 54.000 0.001 0.000 0.833 66 D CB -0.033 40.768 40.800 0.001 0.000 0.954 66 D HN 0.027 nan 8.370 nan 0.000 0.455 67 V N 1.278 121.190 119.914 -0.004 0.000 2.287 67 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 67 V C 2.511 178.602 176.094 -0.004 0.000 1.053 67 V CA 1.828 64.124 62.300 -0.008 0.000 1.027 67 V CB -1.080 30.732 31.823 -0.018 0.000 0.646 67 V HN 0.255 nan 8.190 nan 0.000 0.447 68 A N 0.175 122.995 122.820 0.000 0.000 1.948 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 68 A C 2.414 179.999 177.584 0.002 0.000 1.177 68 A CA 2.441 54.480 52.037 0.003 0.000 0.636 68 A CB -0.778 18.225 19.000 0.004 0.000 0.815 68 A HN 0.625 nan 8.150 nan 0.000 0.449 69 A N -0.525 122.295 122.820 0.000 0.000 1.855 69 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 69 A C 2.120 179.705 177.584 0.001 0.000 1.191 69 A CA 1.804 53.842 52.037 0.000 0.000 0.613 69 A CB -0.469 18.532 19.000 0.000 0.000 0.829 69 A HN 0.483 nan 8.150 nan 0.000 0.442 70 K N -0.755 119.644 120.400 -0.001 0.000 2.063 70 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 70 K C 2.046 178.644 176.600 -0.002 0.000 1.048 70 K CA 1.655 57.941 56.287 -0.002 0.000 0.928 70 K CB -0.440 32.056 32.500 -0.006 0.000 0.713 70 K HN 0.602 nan 8.250 nan 0.000 0.442 71 C N 0.708 120.007 119.300 -0.002 0.000 2.440 71 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 71 C C 2.471 177.464 174.990 0.006 0.000 1.295 71 C CA 0.423 59.441 59.018 -0.000 0.000 1.738 71 C CB -0.468 27.274 27.740 0.004 0.000 1.987 71 C HN 0.486 nan 8.230 nan 0.000 0.492 72 K N 1.056 121.459 120.400 0.005 0.000 2.097 72 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 72 K C 1.875 178.477 176.600 0.004 0.000 1.049 72 K CA 1.427 57.716 56.287 0.004 0.000 0.933 72 K CB -0.122 32.378 32.500 0.000 0.000 0.717 72 K HN 0.582 nan 8.250 nan 0.000 0.442 73 E N 0.045 120.249 120.200 0.007 0.000 2.072 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 73 E C 2.020 178.628 176.600 0.013 0.000 0.982 73 E CA 0.983 57.390 56.400 0.013 0.000 0.803 73 E CB 0.062 29.770 29.700 0.013 0.000 0.755 73 E HN 0.055 nan 8.360 nan 0.000 0.453 74 V N 1.394 121.312 119.914 0.008 0.000 2.392 74 V HA -0.252 3.867 4.120 -0.000 0.000 0.249 74 V C 2.139 178.238 176.094 0.009 0.000 1.059 74 V CA 2.007 64.311 62.300 0.007 0.000 1.051 74 V CB -1.083 30.740 31.823 0.001 0.000 0.658 74 V HN 0.390 nan 8.190 nan 0.000 0.455 75 G N -0.043 108.762 108.800 0.008 0.000 2.910 75 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.206 75 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.206 75 G C 1.406 176.306 174.900 -0.001 0.000 1.406 75 G CA 1.190 46.294 45.100 0.006 0.000 0.816 75 G HN 0.393 nan 8.290 nan 0.000 0.669 76 I N 1.253 121.814 120.570 -0.015 0.000 2.322 76 I HA -0.394 3.775 4.170 -0.000 0.000 0.235 76 I C 3.231 179.354 176.117 0.010 0.000 0.967 76 I CA 2.873 64.149 61.300 -0.040 0.000 1.260 76 I CB -1.070 36.915 38.000 -0.025 0.000 0.968 76 I HN 0.540 nan 8.210 nan 0.000 0.398 77 T N -0.580 114.007 114.554 0.055 0.000 2.680 77 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 77 T C 1.805 176.545 174.700 0.067 0.000 1.033 77 T CA 1.751 63.897 62.100 0.077 0.000 1.152 77 T CB -0.787 68.113 68.868 0.053 0.000 0.859 77 T HN 0.503 nan 8.240 nan 0.000 0.452 78 A N 1.804 124.649 122.820 0.041 0.000 1.835 78 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 78 A C 2.750 180.358 177.584 0.041 0.000 1.199 78 A CA 2.092 54.150 52.037 0.034 0.000 0.615 78 A CB -1.310 17.702 19.000 0.020 0.000 0.838 78 A HN 0.497 nan 8.150 nan 0.000 0.444 79 V N 0.600 120.525 119.914 0.019 0.000 2.242 79 V HA -0.375 3.744 4.120 -0.000 0.000 0.257 79 V C 2.261 178.369 176.094 0.023 0.000 1.073 79 V CA 2.468 64.764 62.300 -0.007 0.000 1.058 79 V CB -1.454 30.332 31.823 -0.061 0.000 0.664 79 V HN 0.660 nan 8.190 nan 0.000 0.451 80 H N -0.530 118.547 119.070 0.013 0.000 4.194 80 H HA 0.047 4.603 4.556 -0.000 0.000 0.297 80 H C 2.222 177.555 175.328 0.007 0.000 0.993 80 H CA 1.268 57.321 56.048 0.009 0.000 1.028 80 H CB -0.721 29.043 29.762 0.004 0.000 1.963 80 H HN 0.116 nan 8.280 nan 0.000 1.278 81 V N 1.067 121.069 119.914 0.147 0.000 2.314 81 V HA -0.437 3.683 4.120 -0.000 0.000 0.256 81 V C 2.408 178.532 176.094 0.050 0.000 1.090 81 V CA 2.900 65.237 62.300 0.062 0.000 1.105 81 V CB -0.695 31.154 31.823 0.044 0.000 0.785 81 V HN 0.531 nan 8.190 nan 0.000 0.464 82 K N -0.831 119.599 120.400 0.050 0.000 1.991 82 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 82 K C 1.971 178.593 176.600 0.037 0.000 1.045 82 K CA 1.825 58.133 56.287 0.035 0.000 0.937 82 K CB -0.266 32.251 32.500 0.029 0.000 0.720 82 K HN 0.471 nan 8.250 nan 0.000 0.438 83 I N 0.166 120.762 120.570 0.045 0.000 2.188 83 I HA -0.128 4.042 4.170 -0.000 0.000 0.237 83 I C 0.218 176.368 176.117 0.056 0.000 1.073 83 I CA 0.545 61.872 61.300 0.044 0.000 1.359 83 I CB -0.112 37.913 38.000 0.042 0.000 1.083 83 I HN 0.182 nan 8.210 nan 0.000 0.412 84 R N 0.428 120.978 120.500 0.083 0.000 2.883 84 R HA 0.002 4.342 4.340 -0.000 0.000 0.272 84 R C -0.829 175.544 176.300 0.121 0.000 1.043 84 R CA 0.262 56.433 56.100 0.118 0.000 0.665 84 R CB -1.887 28.454 30.300 0.069 0.000 1.382 84 R HN 0.435 nan 8.270 nan 0.000 0.376 85 A N 0.110 123.001 122.820 0.117 0.000 2.325 85 A HA 0.730 5.050 4.320 -0.000 0.000 0.333 85 A C 1.168 178.811 177.584 0.099 0.000 1.155 85 A CA 0.322 52.416 52.037 0.095 0.000 0.814 85 A CB 1.187 20.225 19.000 0.064 0.000 1.206 85 A HN 0.459 nan 8.150 nan 0.000 0.482 86 T N -0.416 114.199 114.554 0.102 0.000 3.221 86 T HA 0.346 4.696 4.350 -0.000 0.000 0.250 86 T C 1.058 175.801 174.700 0.072 0.000 0.988 86 T CA 0.671 62.875 62.100 0.172 0.000 1.163 86 T CB -0.729 68.249 68.868 0.183 0.000 1.098 86 T HN 1.224 nan 8.240 nan 0.000 0.422 87 G N 0.585 109.405 108.800 0.033 0.000 2.380 87 G HA2 0.535 4.495 3.960 -0.000 0.000 0.262 87 G HA3 0.535 4.495 3.960 -0.000 0.000 0.262 87 G C -0.091 174.812 174.900 0.006 0.000 1.243 87 G CA -0.081 45.021 45.100 0.004 0.000 0.865 87 G HN 0.796 nan 8.290 nan 0.000 0.513 88 G N 0.582 109.377 108.800 -0.008 0.000 2.746 88 G HA2 0.607 4.567 3.960 -0.000 0.000 0.297 88 G HA3 0.607 4.567 3.960 -0.000 0.000 0.297 88 G C -0.401 174.478 174.900 -0.035 0.000 1.426 88 G CA -0.380 44.712 45.100 -0.013 0.000 0.989 88 G HN 0.879 nan 8.290 nan 0.000 0.520 89 T N -0.553 113.973 114.554 -0.047 0.000 2.771 89 T HA 0.593 4.942 4.350 -0.000 0.000 0.291 89 T C 0.187 174.794 174.700 -0.154 0.000 0.954 89 T CA -0.703 61.349 62.100 -0.080 0.000 1.045 89 T CB 1.526 70.352 68.868 -0.070 0.000 0.917 89 T HN 0.483 nan 8.240 nan 0.000 0.484 90 R N 2.156 122.572 120.500 -0.141 0.000 2.297 90 R HA 0.571 4.910 4.340 -0.000 0.000 0.308 90 R C -0.343 175.826 176.300 -0.219 0.000 1.029 90 R CA -0.522 55.475 56.100 -0.172 0.000 0.929 90 R CB 1.175 31.410 30.300 -0.109 0.000 1.046 90 R HN 0.665 nan 8.270 nan 0.000 0.461 91 T N 3.487 117.840 114.554 -0.335 0.000 2.921 91 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 91 T C -0.710 173.832 174.700 -0.263 0.000 1.013 91 T CA -1.020 60.865 62.100 -0.358 0.000 0.990 91 T CB 1.579 70.025 68.868 -0.704 0.000 1.023 91 T HN 0.242 nan 8.240 nan 0.000 0.447 92 K N 1.791 122.112 120.400 -0.131 0.000 2.400 92 K HA 0.779 5.098 4.320 -0.000 0.000 0.246 92 K C 0.208 176.786 176.600 -0.037 0.000 0.995 92 K CA -0.799 55.437 56.287 -0.087 0.000 0.840 92 K CB 1.973 34.435 32.500 -0.064 0.000 1.293 92 K HN 0.798 nan 8.250 nan 0.000 0.445 93 T N -2.398 112.135 114.554 -0.034 0.000 2.870 93 T HA 0.585 4.934 4.350 -0.000 0.000 0.277 93 T C -2.405 172.301 174.700 0.009 0.000 1.000 93 T CA -1.947 60.157 62.100 0.006 0.000 0.982 93 T CB 1.323 70.204 68.868 0.021 0.000 1.249 93 T HN 0.242 nan 8.240 nan 0.000 0.589 94 P HA 0.203 nan 4.420 nan 0.000 0.276 94 P C 0.430 177.738 177.300 0.012 0.000 1.264 94 P CA -0.033 63.078 63.100 0.018 0.000 0.815 94 P CB -0.373 31.342 31.700 0.024 0.000 1.121 95 G N 0.375 109.181 108.800 0.011 0.000 2.361 95 G HA2 0.478 4.438 3.960 -0.000 0.000 0.260 95 G HA3 0.478 4.438 3.960 -0.000 0.000 0.260 95 G C -2.290 172.617 174.900 0.013 0.000 1.261 95 G CA -0.531 44.574 45.100 0.009 0.000 0.897 95 G HN 0.453 nan 8.290 nan 0.000 0.499 96 P HA 0.379 nan 4.420 nan 0.000 0.294 96 P C 0.884 178.190 177.300 0.010 0.000 1.297 96 P CA -0.437 62.672 63.100 0.014 0.000 1.025 96 P CB 2.014 33.725 31.700 0.019 0.000 1.457 97 G N -0.235 108.571 108.800 0.010 0.000 2.408 97 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 97 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 97 G C 1.494 176.397 174.900 0.006 0.000 1.150 97 G CA 0.974 46.079 45.100 0.008 0.000 0.776 97 G HN 0.638 nan 8.290 nan 0.000 0.542 98 G N -0.147 108.658 108.800 0.008 0.000 2.470 98 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 98 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 98 G C 1.583 176.484 174.900 0.002 0.000 1.121 98 G CA 1.030 46.134 45.100 0.006 0.000 0.766 98 G HN 0.504 nan 8.290 nan 0.000 0.553 99 Q N 0.069 119.870 119.800 0.001 0.000 2.077 99 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 99 Q C 2.863 178.858 176.000 -0.008 0.000 0.989 99 Q CA 1.735 57.536 55.803 -0.005 0.000 0.853 99 Q CB -0.284 28.452 28.738 -0.004 0.000 0.907 99 Q HN 0.442 nan 8.270 nan 0.000 0.418 100 A N 0.533 123.350 122.820 -0.005 0.000 1.873 100 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 100 A C 2.261 179.841 177.584 -0.006 0.000 1.186 100 A CA 1.694 53.728 52.037 -0.006 0.000 0.616 100 A CB -0.965 18.033 19.000 -0.004 0.000 0.823 100 A HN 0.543 nan 8.150 nan 0.000 0.442 101 A N -0.495 122.323 122.820 -0.004 0.000 1.972 101 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 101 A C 2.164 179.745 177.584 -0.005 0.000 1.169 101 A CA 1.492 53.527 52.037 -0.003 0.000 0.635 101 A CB -0.590 18.410 19.000 -0.001 0.000 0.810 101 A HN 0.470 nan 8.150 nan 0.000 0.446 102 L N -0.971 120.248 121.223 -0.007 0.000 2.046 102 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 102 L C 2.894 179.753 176.870 -0.018 0.000 1.077 102 L CA 1.702 56.535 54.840 -0.011 0.000 0.747 102 L CB -0.341 41.712 42.059 -0.010 0.000 0.896 102 L HN 0.375 nan 8.230 nan 0.000 0.432 103 R N -0.534 119.954 120.500 -0.020 0.000 2.066 103 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 103 R C 2.411 178.701 176.300 -0.016 0.000 1.131 103 R CA 1.296 57.382 56.100 -0.023 0.000 0.955 103 R CB -0.670 29.617 30.300 -0.022 0.000 0.851 103 R HN 0.335 nan 8.270 nan 0.000 0.432 104 A N 1.599 124.413 122.820 -0.010 0.000 1.908 104 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 104 A C 2.203 179.785 177.584 -0.003 0.000 1.181 104 A CA 1.278 53.311 52.037 -0.006 0.000 0.627 104 A CB -0.654 18.343 19.000 -0.004 0.000 0.818 104 A HN 0.183 nan 8.150 nan 0.000 0.445 105 L N -0.945 120.278 121.223 -0.001 0.000 2.191 105 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 105 L C 3.008 179.881 176.870 0.006 0.000 1.103 105 L CA 1.016 55.858 54.840 0.003 0.000 0.769 105 L CB -0.846 41.215 42.059 0.005 0.000 0.908 105 L HN 0.470 nan 8.230 nan 0.000 0.438 106 A N 1.548 124.367 122.820 -0.002 0.000 1.978 106 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 106 A C 2.336 179.925 177.584 0.009 0.000 1.170 106 A CA 1.838 53.873 52.037 -0.003 0.000 0.636 106 A CB -0.412 18.575 19.000 -0.021 0.000 0.810 106 A HN 0.558 nan 8.150 nan 0.000 0.448 107 R N 0.621 121.125 120.500 0.007 0.000 2.062 107 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 107 R C 1.827 178.140 176.300 0.022 0.000 1.136 107 R CA 2.028 58.135 56.100 0.012 0.000 0.948 107 R CB -1.236 29.067 30.300 0.005 0.000 0.845 107 R HN 0.406 nan 8.270 nan 0.000 0.430 108 S N -0.037 115.674 115.700 0.019 0.000 2.660 108 S HA 0.119 4.589 4.470 -0.000 0.000 0.223 108 S C 1.804 176.423 174.600 0.033 0.000 0.963 108 S CA 0.050 58.262 58.200 0.020 0.000 0.932 108 S CB 0.076 63.283 63.200 0.012 0.000 0.775 108 S HN 0.586 nan 8.310 nan 0.000 0.531 109 G N 1.770 110.601 108.800 0.050 0.000 2.509 109 G HA2 0.103 4.063 3.960 -0.000 0.000 0.218 109 G HA3 0.103 4.063 3.960 -0.000 0.000 0.218 109 G C 0.779 175.778 174.900 0.164 0.000 1.124 109 G CA 0.445 45.597 45.100 0.088 0.000 0.776 109 G HN 0.699 nan 8.290 nan 0.000 0.547 110 L N -1.430 119.861 121.223 0.113 0.000 4.232 110 L HA -0.179 4.161 4.340 -0.000 0.000 0.415 110 L C 0.417 177.448 176.870 0.267 0.000 1.168 110 L CA 0.263 55.158 54.840 0.092 0.000 0.966 110 L CB -1.682 40.336 42.059 -0.070 0.000 2.052 110 L HN 0.296 nan 8.230 nan 0.000 0.887 111 R N 0.567 121.220 120.500 0.255 0.000 2.604 111 R HA 0.735 5.075 4.340 -0.000 0.000 0.287 111 R C -0.056 176.295 176.300 0.086 0.000 0.970 111 R CA -0.886 55.330 56.100 0.193 0.000 0.946 111 R CB 1.890 32.205 30.300 0.026 0.000 1.127 111 R HN 0.085 nan 8.270 nan 0.000 0.473 112 I N 1.644 122.255 120.570 0.067 0.000 2.306 112 I HA 0.170 4.340 4.170 -0.000 0.000 0.288 112 I C 0.835 176.958 176.117 0.011 0.000 1.036 112 I CA -0.319 61.002 61.300 0.034 0.000 1.221 112 I CB 1.512 39.533 38.000 0.035 0.000 1.385 112 I HN 0.692 nan 8.210 nan 0.000 0.472 113 G N 5.810 114.610 108.800 -0.001 0.000 2.346 113 G HA2 0.099 4.059 3.960 -0.000 0.000 0.275 113 G HA3 0.099 4.059 3.960 -0.000 0.000 0.275 113 G C 0.887 175.776 174.900 -0.019 0.000 1.190 113 G CA -0.315 44.774 45.100 -0.019 0.000 1.015 113 G HN 0.697 nan 8.290 nan 0.000 0.441 114 R N 1.716 122.202 120.500 -0.023 0.000 2.070 114 R HA 0.039 4.379 4.340 -0.000 0.000 0.233 114 R C 0.636 176.921 176.300 -0.025 0.000 1.137 114 R CA 1.145 57.231 56.100 -0.023 0.000 0.945 114 R CB -0.107 30.178 30.300 -0.025 0.000 0.845 114 R HN 0.608 nan 8.270 nan 0.000 0.430 115 I N -1.150 119.400 120.570 -0.033 0.000 3.093 115 I HA 0.270 4.440 4.170 -0.000 0.000 0.308 115 I C -1.247 174.841 176.117 -0.048 0.000 1.303 115 I CA -0.945 60.334 61.300 -0.035 0.000 0.975 115 I CB 2.704 40.685 38.000 -0.031 0.000 1.286 115 I HN -0.118 nan 8.210 nan 0.000 0.459 116 E N 2.331 122.504 120.200 -0.046 0.000 2.224 116 E HA 0.423 4.773 4.350 -0.000 0.000 0.265 116 E C -1.765 174.805 176.600 -0.051 0.000 0.878 116 E CA -0.707 55.660 56.400 -0.056 0.000 0.759 116 E CB 2.189 31.862 29.700 -0.045 0.000 1.164 116 E HN 0.416 nan 8.360 nan 0.000 0.414 117 D N 2.373 122.734 120.400 -0.065 0.000 2.757 117 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 117 D C -0.710 175.560 176.300 -0.050 0.000 1.168 117 D CA -0.438 53.532 54.000 -0.050 0.000 0.870 117 D CB 2.546 43.314 40.800 -0.053 0.000 1.411 117 D HN 0.077 nan 8.370 nan 0.000 0.525 118 V N 1.353 121.249 119.914 -0.030 0.000 2.532 118 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 118 V C 0.560 176.652 176.094 -0.004 0.000 1.041 118 V CA -0.388 61.900 62.300 -0.020 0.000 0.926 118 V CB 1.732 33.546 31.823 -0.015 0.000 0.992 118 V HN 0.854 nan 8.190 nan 0.000 0.457 119 T N 0.645 115.205 114.554 0.011 0.000 4.843 119 T HA 0.169 4.518 4.350 -0.000 0.000 0.225 119 T C -1.855 172.869 174.700 0.041 0.000 0.923 119 T CA -0.379 61.736 62.100 0.026 0.000 1.212 119 T CB 0.297 69.187 68.868 0.036 0.000 0.775 119 T HN 0.495 nan 8.240 nan 0.000 0.499 120 P HA 0.185 nan 4.420 nan 0.000 0.202 120 P C 0.755 178.089 177.300 0.056 0.000 1.171 120 P CA 0.572 63.693 63.100 0.036 0.000 0.925 120 P CB 0.329 32.045 31.700 0.027 0.000 0.760 121 V N -2.238 117.706 119.914 0.049 0.000 3.295 121 V HA 0.266 4.386 4.120 -0.000 0.000 0.313 121 V C -2.309 173.807 176.094 0.037 0.000 1.742 121 V CA -0.653 61.679 62.300 0.053 0.000 0.950 121 V CB 0.973 32.836 31.823 0.068 0.000 0.975 121 V HN 0.128 nan 8.190 nan 0.000 0.486 122 P HA 0.748 nan 4.420 nan 0.000 0.339 122 P C -0.974 176.337 177.300 0.018 0.000 1.267 122 P CA 0.658 63.772 63.100 0.023 0.000 0.801 122 P CB 1.862 33.574 31.700 0.020 0.000 1.860 123 S N -2.531 113.178 115.700 0.014 0.000 3.554 123 S HA 0.391 4.861 4.470 -0.000 0.000 0.300 123 S C -0.940 173.666 174.600 0.010 0.000 1.181 123 S CA 0.406 58.613 58.200 0.012 0.000 1.296 123 S CB -0.137 63.071 63.200 0.013 0.000 1.613 123 S HN 0.496 nan 8.310 nan 0.000 0.487 124 D N 0.584 120.989 120.400 0.009 0.000 3.129 124 D HA -0.078 4.561 4.640 -0.000 0.000 0.212 124 D C 0.149 176.453 176.300 0.006 0.000 1.080 124 D CA 2.395 56.400 54.000 0.008 0.000 0.914 124 D CB -1.789 39.016 40.800 0.009 0.000 1.083 124 D HN 2.058 nan 8.370 nan 0.000 0.439 125 S N -2.470 113.234 115.700 0.006 0.000 3.683 125 S HA 0.054 4.524 4.470 -0.000 0.000 0.636 125 S C 0.785 175.388 174.600 0.005 0.000 2.235 125 S CA 1.670 59.873 58.200 0.005 0.000 2.445 125 S CB -1.605 61.597 63.200 0.004 0.000 0.330 125 S HN 2.359 nan 8.310 nan 0.000 1.763 126 T N -3.615 110.941 114.554 0.004 0.000 0.764 126 T HA 0.495 4.845 4.350 -0.000 0.000 0.756 126 T C 0.167 174.869 174.700 0.004 0.000 0.994 126 T CA 2.291 64.394 62.100 0.004 0.000 3.989 126 T CB -2.065 66.806 68.868 0.004 0.000 2.316 126 T HN 3.749 nan 8.240 nan 0.000 0.392 127 R N -1.612 118.891 120.500 0.003 0.000 4.335 127 R HA 0.729 5.069 4.340 -0.000 0.000 0.187 127 R C 0.115 176.417 176.300 0.003 0.000 0.760 127 R CA 0.932 57.035 56.100 0.004 0.000 0.669 127 R CB -2.262 nan 30.300 nan 0.000 1.402 127 R HN 3.500 nan 8.270 nan 0.000 0.406 128 K N -1.534 118.868 120.400 0.003 0.000 3.337 128 K HA 0.634 4.953 4.320 -0.000 0.000 0.446 128 K C 0.725 177.326 176.600 0.003 0.000 1.278 128 K CA 1.212 57.501 56.287 0.003 0.000 1.005 128 K CB -1.784 nan 32.500 nan 0.000 1.210 128 K HN 2.769 nan 8.250 nan 0.000 0.443 129 K N -0.201 120.200 120.400 0.003 0.000 2.907 129 K HA -0.244 4.076 4.320 -0.000 0.000 0.196 129 K C 2.426 179.028 176.600 0.003 0.000 0.956 129 K CA 3.909 60.197 56.287 0.003 0.000 0.810 129 K CB -1.341 nan 32.500 nan 0.000 1.364 129 K HN 2.379 nan 8.250 nan 0.000 0.534 130 G N -0.584 108.218 108.800 0.003 0.000 3.327 130 G HA2 0.429 4.388 3.960 -0.000 0.000 0.240 130 G HA3 0.429 4.388 3.960 -0.000 0.000 0.240 130 G C 1.442 176.344 174.900 0.004 0.000 1.222 130 G CA 0.604 45.706 45.100 0.003 0.000 0.871 130 G HN 1.617 nan 8.290 nan 0.000 0.525 131 G N -0.436 108.367 108.800 0.005 0.000 2.468 131 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.311 131 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.311 131 G C 1.424 176.327 174.900 0.006 0.000 0.942 131 G CA 1.428 46.532 45.100 0.006 0.000 0.893 131 G HN 1.022 nan 8.290 nan 0.000 0.513 132 R N -1.369 119.134 120.500 0.005 0.000 2.189 132 R HA -0.232 4.107 4.340 -0.000 0.000 0.252 132 R C 2.819 179.123 176.300 0.007 0.000 1.134 132 R CA 3.780 59.883 56.100 0.005 0.000 0.954 132 R CB -1.739 nan 30.300 nan 0.000 0.890 132 R HN 1.675 nan 8.270 nan 0.000 0.443 133 R N -0.311 120.193 120.500 0.007 0.000 2.083 133 R HA 0.040 4.380 4.340 -0.000 0.000 0.237 133 R C 3.114 179.421 176.300 0.011 0.000 1.137 133 R CA 2.142 58.247 56.100 0.009 0.000 0.951 133 R CB -1.995 nan 30.300 nan 0.000 0.851 133 R HN 0.907 nan 8.270 nan 0.000 0.434 134 G N 0.010 108.816 108.800 0.010 0.000 2.450 134 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 134 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 134 G C 2.047 176.956 174.900 0.014 0.000 1.130 134 G CA 2.069 47.175 45.100 0.011 0.000 0.760 134 G HN 0.843 nan 8.290 nan 0.000 0.557 135 R N 0.052 120.561 120.500 0.014 0.000 2.091 135 R HA 0.228 4.568 4.340 -0.000 0.000 0.238 135 R C 1.903 178.216 176.300 0.022 0.000 1.136 135 R CA 2.050 58.160 56.100 0.016 0.000 0.959 135 R CB -1.435 nan 30.300 nan 0.000 0.856 135 R HN 0.766 nan 8.270 nan 0.000 0.437 136 R N -0.071 120.442 120.500 0.021 0.000 2.438 136 R HA 0.731 5.071 4.340 -0.000 0.000 0.287 136 R C 0.880 177.194 176.300 0.023 0.000 1.077 136 R CA 0.296 56.411 56.100 0.026 0.000 1.034 136 R CB -1.097 nan 30.300 nan 0.000 0.993 136 R HN 1.213 nan 8.270 nan 0.000 0.459 137 L N 0.000 121.238 121.223 0.025 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.852 54.840 0.021 0.000 0.813 137 L CB 0.000 nan 42.059 nan 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502