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 2z09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKTILLAYD GSEHARRAAE VAKAEAEAHG ARLIVVHAYE PXXXXXXXXX DATA SEQUENCE XXXXLRRRLE RAEGVLEEAR ALTGVPKEDA LLLEGVPAEA ILQAARAEKA DATA SEQUENCE DLIVMGTRGL GALGSLFLGS QSQRVVAEAP CPVLLVR 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.235 32.600 -0.608 0.000 1.302 2 F N 2.241 122.117 119.950 -0.124 0.000 2.146 2 F HA -0.254 4.273 4.527 0.000 0.000 0.375 2 F C 0.383 176.150 175.800 -0.056 0.000 1.135 2 F CA 0.283 58.186 58.000 -0.160 0.000 1.259 2 F CB -0.429 38.325 39.000 -0.410 0.000 1.902 2 F HN 0.644 nan 8.300 nan 0.000 0.753 3 K N 0.190 120.683 120.400 0.155 0.000 2.335 3 K HA 0.158 4.478 4.320 0.000 0.000 0.195 3 K C 0.422 177.066 176.600 0.073 0.000 1.058 3 K CA 0.807 57.154 56.287 0.100 0.000 0.988 3 K CB 0.809 33.349 32.500 0.067 0.000 0.880 3 K HN 0.388 nan 8.250 nan 0.000 0.513 4 T N 2.017 116.606 114.554 0.059 0.000 2.879 4 T HA 0.434 4.784 4.350 0.000 0.000 0.290 4 T C -0.872 173.817 174.700 -0.019 0.000 0.993 4 T CA -0.608 61.505 62.100 0.022 0.000 0.975 4 T CB 1.788 70.666 68.868 0.017 0.000 0.981 4 T HN -0.106 nan 8.240 nan 0.000 0.439 5 I N 3.586 124.134 120.570 -0.038 0.000 2.465 5 I HA 0.502 4.672 4.170 0.000 0.000 0.291 5 I C -0.516 175.565 176.117 -0.061 0.000 1.014 5 I CA -1.001 60.243 61.300 -0.093 0.000 1.093 5 I CB 1.853 39.794 38.000 -0.099 0.000 1.267 5 I HN 0.556 nan 8.210 nan 0.000 0.431 6 L N 6.863 128.044 121.223 -0.070 0.000 2.313 6 L HA 0.548 4.888 4.340 0.000 0.000 0.283 6 L C -1.129 175.724 176.870 -0.027 0.000 1.013 6 L CA -0.753 54.065 54.840 -0.036 0.000 0.816 6 L CB 1.811 43.853 42.059 -0.029 0.000 1.236 6 L HN 0.509 nan 8.230 nan 0.000 0.419 7 L N 5.664 126.887 121.223 -0.000 0.000 2.282 7 L HA 0.755 5.095 4.340 0.000 0.000 0.288 7 L C -0.322 176.592 176.870 0.072 0.000 1.033 7 L CA -0.016 54.845 54.840 0.034 0.000 0.807 7 L CB 1.442 43.526 42.059 0.042 0.000 1.209 7 L HN 0.671 nan 8.230 nan 0.000 0.423 8 A N 5.113 127.982 122.820 0.081 0.000 2.252 8 A HA 0.468 4.788 4.320 0.000 0.000 0.309 8 A C -1.503 176.187 177.584 0.177 0.000 1.285 8 A CA -0.295 51.806 52.037 0.106 0.000 0.900 8 A CB -0.072 18.956 19.000 0.046 0.000 1.157 8 A HN 0.726 nan 8.150 nan 0.000 0.536 9 Y N 2.872 123.212 120.300 0.067 0.000 2.350 9 Y HA 0.431 4.982 4.550 0.001 0.000 0.338 9 Y C 0.209 176.167 175.900 0.097 0.000 0.961 9 Y CA -0.810 57.320 58.100 0.051 0.000 1.100 9 Y CB 1.798 40.269 38.460 0.019 0.000 1.179 9 Y HN 0.761 nan 8.280 nan 0.000 0.454 10 D N 2.351 122.575 120.400 -0.293 0.000 2.469 10 D HA 0.187 4.827 4.640 0.000 0.000 0.215 10 D C 1.400 177.474 176.300 -0.377 0.000 1.154 10 D CA 0.470 54.373 54.000 -0.162 0.000 0.832 10 D CB 0.314 41.092 40.800 -0.038 0.000 1.008 10 D HN 0.886 nan 8.370 nan 0.000 0.506 11 G N 0.772 109.062 108.800 -0.849 0.000 2.179 11 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 11 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 11 G C 0.500 175.209 174.900 -0.318 0.000 0.977 11 G CA 0.616 45.407 45.100 -0.516 0.000 0.641 11 G HN 0.852 nan 8.290 nan 0.000 0.533 12 S N -0.389 115.123 115.700 -0.313 0.000 2.608 12 S HA 0.549 5.019 4.470 0.000 0.000 0.261 12 S C 1.271 175.809 174.600 -0.104 0.000 1.314 12 S CA 0.346 58.461 58.200 -0.142 0.000 0.992 12 S CB 1.367 64.517 63.200 -0.083 0.000 0.935 12 S HN 0.133 nan 8.310 nan 0.000 0.564 13 E N 0.771 120.961 120.200 -0.018 0.000 2.106 13 E HA -0.129 4.221 4.350 0.000 0.000 0.192 13 E C 1.841 178.416 176.600 -0.042 0.000 0.984 13 E CA 1.510 57.892 56.400 -0.031 0.000 0.806 13 E CB -0.745 28.930 29.700 -0.042 0.000 0.750 13 E HN 0.835 nan 8.360 nan 0.000 0.458 14 H N 0.617 119.641 119.070 -0.076 0.000 2.387 14 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 14 H C 1.912 177.193 175.328 -0.078 0.000 1.090 14 H CA 1.696 57.704 56.048 -0.065 0.000 1.332 14 H CB -0.133 29.588 29.762 -0.069 0.000 1.386 14 H HN 0.216 nan 8.280 nan 0.000 0.516 15 A N 0.594 123.397 122.820 -0.028 0.000 2.014 15 A HA -0.100 4.220 4.320 0.000 0.000 0.218 15 A C 2.222 179.808 177.584 0.002 0.000 1.163 15 A CA 1.019 52.976 52.037 -0.134 0.000 0.652 15 A CB -0.180 18.514 19.000 -0.510 0.000 0.808 15 A HN 0.300 nan 8.150 nan 0.000 0.449 16 R N -0.531 119.974 120.500 0.009 0.000 2.075 16 R HA -0.049 4.291 4.340 0.000 0.000 0.232 16 R C 2.391 178.749 176.300 0.096 0.000 1.126 16 R CA 1.437 57.630 56.100 0.155 0.000 0.963 16 R CB -0.251 30.096 30.300 0.079 0.000 0.858 16 R HN 0.469 nan 8.270 nan 0.000 0.435 17 R N 0.177 120.697 120.500 0.032 0.000 2.096 17 R HA -0.053 4.287 4.340 0.000 0.000 0.235 17 R C 2.282 178.607 176.300 0.042 0.000 1.127 17 R CA 1.291 57.401 56.100 0.016 0.000 0.968 17 R CB -0.304 29.975 30.300 -0.034 0.000 0.861 17 R HN 0.194 nan 8.270 nan 0.000 0.440 18 A N 1.231 124.088 122.820 0.062 0.000 1.972 18 A HA -0.077 4.243 4.320 0.000 0.000 0.219 18 A C 2.334 179.971 177.584 0.088 0.000 1.169 18 A CA 1.565 53.644 52.037 0.070 0.000 0.635 18 A CB -0.455 18.589 19.000 0.074 0.000 0.810 18 A HN 0.388 nan 8.150 nan 0.000 0.446 19 A N 0.005 122.910 122.820 0.141 0.000 1.930 19 A HA -0.136 4.185 4.320 0.000 0.000 0.217 19 A C 1.891 179.508 177.584 0.054 0.000 1.175 19 A CA 1.511 53.615 52.037 0.112 0.000 0.627 19 A CB -0.447 18.642 19.000 0.148 0.000 0.815 19 A HN 0.640 nan 8.150 nan 0.000 0.443 20 E N -0.296 119.937 120.200 0.054 0.000 2.072 20 E HA -0.111 4.239 4.350 0.000 0.000 0.191 20 E C 1.933 178.550 176.600 0.029 0.000 0.985 20 E CA 1.236 57.655 56.400 0.032 0.000 0.801 20 E CB -0.290 29.426 29.700 0.027 0.000 0.750 20 E HN 0.381 nan 8.360 nan 0.000 0.452 21 V N 1.465 121.398 119.914 0.033 0.000 2.407 21 V HA -0.258 3.863 4.120 0.000 0.000 0.248 21 V C 2.303 178.416 176.094 0.031 0.000 1.055 21 V CA 1.842 64.161 62.300 0.032 0.000 1.049 21 V CB -0.616 31.224 31.823 0.030 0.000 0.662 21 V HN 0.319 nan 8.190 nan 0.000 0.455 22 A N -0.310 122.525 122.820 0.025 0.000 1.930 22 A HA -0.219 4.101 4.320 0.000 0.000 0.217 22 A C 2.312 179.908 177.584 0.020 0.000 1.175 22 A CA 1.966 54.010 52.037 0.013 0.000 0.627 22 A CB -0.414 18.590 19.000 0.007 0.000 0.815 22 A HN 0.521 nan 8.150 nan 0.000 0.443 23 K N -0.187 120.224 120.400 0.019 0.000 2.057 23 K HA -0.071 4.249 4.320 0.000 0.000 0.207 23 K C 2.114 178.732 176.600 0.029 0.000 1.049 23 K CA 1.256 57.553 56.287 0.017 0.000 0.931 23 K CB -0.325 32.180 32.500 0.009 0.000 0.714 23 K HN 0.350 nan 8.250 nan 0.000 0.440 24 A N 1.258 124.097 122.820 0.032 0.000 1.902 24 A HA -0.154 4.166 4.320 0.000 0.000 0.217 24 A C 1.913 179.535 177.584 0.064 0.000 1.181 24 A CA 1.496 53.556 52.037 0.037 0.000 0.623 24 A CB -0.411 18.609 19.000 0.033 0.000 0.818 24 A HN 0.335 nan 8.150 nan 0.000 0.443 25 E N -0.056 120.201 120.200 0.095 0.000 2.072 25 E HA -0.122 4.228 4.350 0.000 0.000 0.191 25 E C 2.368 179.106 176.600 0.229 0.000 0.985 25 E CA 1.211 57.732 56.400 0.201 0.000 0.801 25 E CB -0.543 29.245 29.700 0.146 0.000 0.750 25 E HN 0.568 nan 8.360 nan 0.000 0.452 26 A N 1.222 124.116 122.820 0.123 0.000 1.933 26 A HA -0.218 4.102 4.320 0.000 0.000 0.218 26 A C 2.115 179.759 177.584 0.099 0.000 1.175 26 A CA 1.864 53.968 52.037 0.111 0.000 0.628 26 A CB -0.373 18.659 19.000 0.054 0.000 0.814 26 A HN 0.193 nan 8.150 nan 0.000 0.444 27 E N 0.055 120.293 120.200 0.064 0.000 2.072 27 E HA 0.015 4.365 4.350 0.000 0.000 0.190 27 E C 1.956 178.566 176.600 0.016 0.000 0.982 27 E CA 1.344 57.765 56.400 0.035 0.000 0.803 27 E CB -0.364 29.348 29.700 0.019 0.000 0.755 27 E HN 0.459 nan 8.360 nan 0.000 0.453 28 A N -0.151 122.667 122.820 -0.003 0.000 1.969 28 A HA -0.131 4.189 4.320 0.000 0.000 0.218 28 A C 1.636 179.090 177.584 -0.218 0.000 1.169 28 A CA 1.422 53.387 52.037 -0.120 0.000 0.635 28 A CB -0.543 18.346 19.000 -0.185 0.000 0.810 28 A HN 0.382 nan 8.150 nan 0.000 0.445 29 H N -1.324 117.791 119.070 0.074 0.000 2.551 29 H HA 0.239 4.795 4.556 -0.000 0.000 0.271 29 H C 1.431 176.797 175.328 0.063 0.000 0.984 29 H CA 0.446 56.544 56.048 0.084 0.000 1.164 29 H CB 0.118 29.978 29.762 0.164 0.000 1.437 29 H HN 0.589 nan 8.280 nan 0.000 0.550 30 G N 1.525 110.398 108.800 0.122 0.000 2.295 30 G HA2 -0.209 3.751 3.960 0.000 0.000 0.287 30 G HA3 -0.209 3.751 3.960 0.000 0.000 0.287 30 G C 0.270 175.230 174.900 0.099 0.000 1.055 30 G CA 0.420 45.571 45.100 0.085 0.000 0.922 30 G HN 0.663 nan 8.290 nan 0.000 0.503 31 A N -0.610 122.283 122.820 0.122 0.000 2.281 31 A HA 0.898 5.219 4.320 0.000 0.000 0.329 31 A C 0.591 178.212 177.584 0.061 0.000 1.122 31 A CA -0.089 52.009 52.037 0.102 0.000 0.850 31 A CB 0.776 19.854 19.000 0.130 0.000 1.207 31 A HN 0.958 nan 8.150 nan 0.000 0.495 32 R N 0.514 121.041 120.500 0.045 0.000 2.308 32 R HA 0.494 4.835 4.340 0.000 0.000 0.305 32 R C -1.417 174.893 176.300 0.017 0.000 1.053 32 R CA -0.417 55.700 56.100 0.027 0.000 0.957 32 R CB 0.520 30.833 30.300 0.022 0.000 1.022 32 R HN 0.574 nan 8.270 nan 0.000 0.461 33 L N 5.865 127.094 121.223 0.009 0.000 2.296 33 L HA 0.496 4.837 4.340 0.000 0.000 0.286 33 L C -1.413 175.453 176.870 -0.007 0.000 1.023 33 L CA -0.504 54.335 54.840 -0.002 0.000 0.812 33 L CB 1.522 43.580 42.059 -0.002 0.000 1.223 33 L HN 0.647 nan 8.230 nan 0.000 0.421 34 I N 5.618 126.182 120.570 -0.010 0.000 2.474 34 I HA 0.550 4.720 4.170 0.000 0.000 0.294 34 I C -0.452 175.660 176.117 -0.007 0.000 1.005 34 I CA -0.629 60.666 61.300 -0.008 0.000 1.113 34 I CB 2.050 40.048 38.000 -0.004 0.000 1.289 34 I HN 0.456 nan 8.210 nan 0.000 0.436 35 V N 4.884 124.793 119.914 -0.009 0.000 2.628 35 V HA 0.936 5.056 4.120 0.000 0.000 0.306 35 V C -0.395 175.717 176.094 0.030 0.000 1.045 35 V CA -0.808 61.490 62.300 -0.003 0.000 0.905 35 V CB 1.665 33.450 31.823 -0.063 0.000 0.997 35 V HN 0.599 nan 8.190 nan 0.000 0.436 36 V N 1.323 121.281 119.914 0.073 0.000 2.876 36 V HA 0.833 4.953 4.120 0.000 0.000 0.312 36 V C -0.986 175.225 176.094 0.194 0.000 1.085 36 V CA -0.493 61.866 62.300 0.098 0.000 0.945 36 V CB 1.613 33.468 31.823 0.053 0.000 1.017 36 V HN 1.364 nan 8.190 nan 0.000 0.428 37 H N 2.703 121.823 119.070 0.083 0.000 2.782 37 H HA 0.851 5.407 4.556 -0.000 0.000 0.347 37 H C -0.413 174.969 175.328 0.090 0.000 1.038 37 H CA 0.415 56.532 56.048 0.114 0.000 1.255 37 H CB 1.648 31.507 29.762 0.161 0.000 1.623 37 H HN 1.306 nan 8.280 nan 0.000 0.525 38 A N 4.522 127.078 122.820 -0.440 0.000 2.306 38 A HA 0.557 4.877 4.320 0.000 0.000 0.314 38 A C -1.337 175.919 177.584 -0.546 0.000 1.164 38 A CA -0.595 51.189 52.037 -0.422 0.000 0.822 38 A CB 0.087 18.932 19.000 -0.257 0.000 1.130 38 A HN 0.715 nan 8.150 nan 0.000 0.496 39 Y N -1.461 118.649 120.300 -0.317 0.000 2.468 39 Y HA 0.781 5.331 4.550 -0.000 0.000 0.342 39 Y C 0.173 176.010 175.900 -0.105 0.000 1.021 39 Y CA -0.577 57.405 58.100 -0.197 0.000 1.079 39 Y CB 0.496 38.890 38.460 -0.110 0.000 1.226 39 Y HN 0.779 nan 8.280 nan 0.000 0.460 40 E N 3.296 123.518 120.200 0.036 0.000 2.318 40 E HA 0.530 4.880 4.350 0.000 0.000 0.265 40 E C -2.565 174.087 176.600 0.087 0.000 1.069 40 E CA -2.285 54.108 56.400 -0.011 0.000 0.893 40 E CB -0.463 29.239 29.700 0.003 0.000 1.076 40 E HN 0.722 nan 8.360 nan 0.000 0.414 56 R N 0.156 120.622 120.500 -0.056 0.000 2.083 56 R HA 0.029 4.369 4.340 0.000 0.000 0.237 56 R C 2.382 178.642 176.300 -0.067 0.000 1.137 56 R CA 3.723 59.787 56.100 -0.061 0.000 0.951 56 R CB -2.161 28.116 30.300 -0.037 0.000 0.851 56 R HN 0.851 nan 8.270 nan 0.000 0.434 57 R N 0.818 121.288 120.500 -0.049 0.000 2.073 57 R HA -0.069 4.271 4.340 0.000 0.000 0.234 57 R C 2.413 178.680 176.300 -0.054 0.000 1.134 57 R CA 2.058 58.135 56.100 -0.040 0.000 0.952 57 R CB -1.029 29.257 30.300 -0.023 0.000 0.850 57 R HN 0.631 nan 8.270 nan 0.000 0.433 58 R N 0.547 121.004 120.500 -0.072 0.000 2.081 58 R HA 0.075 4.415 4.340 0.000 0.000 0.235 58 R C 2.328 178.510 176.300 -0.198 0.000 1.131 58 R CA 1.742 57.786 56.100 -0.093 0.000 0.960 58 R CB -0.587 29.671 30.300 -0.069 0.000 0.856 58 R HN 0.518 nan 8.270 nan 0.000 0.436 59 L N -0.105 120.947 121.223 -0.284 0.000 2.093 59 L HA -0.105 4.235 4.340 0.000 0.000 0.208 59 L C 2.246 179.028 176.870 -0.147 0.000 1.085 59 L CA 1.608 56.246 54.840 -0.337 0.000 0.755 59 L CB -0.444 41.430 42.059 -0.308 0.000 0.904 59 L HN 0.324 nan 8.230 nan 0.000 0.435 60 E N -0.066 120.079 120.200 -0.092 0.000 2.051 60 E HA -0.268 4.082 4.350 0.000 0.000 0.192 60 E C 2.252 178.840 176.600 -0.021 0.000 0.991 60 E CA 1.143 57.516 56.400 -0.045 0.000 0.799 60 E CB -0.118 29.561 29.700 -0.034 0.000 0.748 60 E HN 0.301 nan 8.360 nan 0.000 0.449 61 R N 0.713 121.204 120.500 -0.015 0.000 2.081 61 R HA -0.141 4.199 4.340 0.000 0.000 0.235 61 R C 2.216 178.551 176.300 0.059 0.000 1.131 61 R CA 1.403 57.514 56.100 0.018 0.000 0.960 61 R CB -0.199 30.118 30.300 0.028 0.000 0.856 61 R HN 0.162 nan 8.270 nan 0.000 0.436 62 A N 0.798 123.666 122.820 0.081 0.000 1.930 62 A HA -0.133 4.187 4.320 0.000 0.000 0.217 62 A C 1.865 179.569 177.584 0.199 0.000 1.175 62 A CA 1.374 53.553 52.037 0.238 0.000 0.627 62 A CB -0.321 18.797 19.000 0.196 0.000 0.815 62 A HN 0.497 nan 8.150 nan 0.000 0.443 63 E N -0.614 119.632 120.200 0.077 0.000 2.072 63 E HA -0.111 4.239 4.350 0.000 0.000 0.191 63 E C 2.159 178.781 176.600 0.037 0.000 0.985 63 E CA 0.764 57.197 56.400 0.056 0.000 0.801 63 E CB -0.339 29.370 29.700 0.014 0.000 0.750 63 E HN 0.609 nan 8.360 nan 0.000 0.452 64 G N 1.048 109.861 108.800 0.023 0.000 2.422 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 64 G C 1.748 176.649 174.900 0.003 0.000 1.146 64 G CA 0.623 45.728 45.100 0.009 0.000 0.769 64 G HN 0.113 nan 8.290 nan 0.000 0.547 65 V N 0.561 120.469 119.914 -0.010 0.000 2.343 65 V HA -0.123 3.997 4.120 0.000 0.000 0.247 65 V C 2.677 178.751 176.094 -0.032 0.000 1.051 65 V CA 1.626 63.894 62.300 -0.053 0.000 1.036 65 V CB -0.345 31.289 31.823 -0.315 0.000 0.654 65 V HN 0.355 nan 8.190 nan 0.000 0.451 66 L N 0.080 121.293 121.223 -0.016 0.000 2.093 66 L HA -0.120 4.220 4.340 0.000 0.000 0.208 66 L C 2.359 179.184 176.870 -0.075 0.000 1.085 66 L CA 1.823 56.659 54.840 -0.008 0.000 0.755 66 L CB -0.697 41.420 42.059 0.098 0.000 0.904 66 L HN 0.358 nan 8.230 nan 0.000 0.435 67 E N -0.549 119.626 120.200 -0.040 0.000 2.118 67 E HA -0.306 4.044 4.350 0.000 0.000 0.195 67 E C 1.992 178.540 176.600 -0.086 0.000 0.992 67 E CA 1.459 57.828 56.400 -0.051 0.000 0.804 67 E CB -0.077 29.608 29.700 -0.025 0.000 0.741 67 E HN 0.655 nan 8.360 nan 0.000 0.458 68 E N 0.591 120.742 120.200 -0.082 0.000 2.077 68 E HA -0.190 4.160 4.350 0.000 0.000 0.193 68 E C 2.035 178.475 176.600 -0.267 0.000 0.989 68 E CA 1.001 57.350 56.400 -0.086 0.000 0.800 68 E CB -0.056 29.666 29.700 0.036 0.000 0.746 68 E HN 0.202 nan 8.360 nan 0.000 0.452 69 A N 1.290 123.767 122.820 -0.571 0.000 1.933 69 A HA -0.178 4.142 4.320 0.000 0.000 0.218 69 A C 2.195 179.548 177.584 -0.384 0.000 1.175 69 A CA 1.502 52.993 52.037 -0.910 0.000 0.628 69 A CB -0.516 17.768 19.000 -1.193 0.000 0.814 69 A HN 0.224 nan 8.150 nan 0.000 0.444 70 R N -0.520 119.837 120.500 -0.238 0.000 2.092 70 R HA -0.024 4.316 4.340 0.000 0.000 0.231 70 R C 2.222 178.458 176.300 -0.107 0.000 1.119 70 R CA 1.228 57.247 56.100 -0.136 0.000 0.970 70 R CB -0.319 29.929 30.300 -0.087 0.000 0.864 70 R HN 0.439 nan 8.270 nan 0.000 0.440 71 A N 0.433 123.190 122.820 -0.106 0.000 1.930 71 A HA -0.084 4.236 4.320 0.000 0.000 0.217 71 A C 1.836 179.382 177.584 -0.065 0.000 1.175 71 A CA 0.903 52.900 52.037 -0.068 0.000 0.627 71 A CB -0.188 18.781 19.000 -0.052 0.000 0.815 71 A HN 0.248 nan 8.150 nan 0.000 0.443 72 L N -0.042 121.127 121.223 -0.090 0.000 2.313 72 L HA -0.023 4.317 4.340 0.000 0.000 0.214 72 L C 2.552 179.389 176.870 -0.055 0.000 1.119 72 L CA 2.181 56.986 54.840 -0.059 0.000 0.809 72 L CB -0.519 41.509 42.059 -0.052 0.000 0.933 72 L HN 0.622 nan 8.230 nan 0.000 0.449 73 T N -5.672 108.835 114.554 -0.079 0.000 3.015 73 T HA 0.314 4.664 4.350 0.000 0.000 0.250 73 T C 1.547 176.224 174.700 -0.039 0.000 1.057 73 T CA 0.427 62.495 62.100 -0.055 0.000 1.066 73 T CB 0.293 69.120 68.868 -0.068 0.000 0.959 73 T HN 0.270 nan 8.240 nan 0.000 0.488 74 G N 1.801 110.575 108.800 -0.044 0.000 2.155 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 74 G C 0.259 175.142 174.900 -0.027 0.000 0.983 74 G CA 0.302 45.383 45.100 -0.031 0.000 0.676 74 G HN 1.477 nan 8.290 nan 0.000 0.528 75 V N -2.007 117.887 119.914 -0.034 0.000 3.051 75 V HA 0.704 4.824 4.120 0.000 0.000 0.306 75 V C -1.043 175.038 176.094 -0.022 0.000 1.083 75 V CA -1.767 60.519 62.300 -0.025 0.000 1.104 75 V CB 0.627 32.433 31.823 -0.028 0.000 1.027 75 V HN 0.115 nan 8.190 nan 0.000 0.483 76 P HA 0.277 nan 4.420 nan 0.000 0.272 76 P C 0.437 177.730 177.300 -0.011 0.000 1.230 76 P CA -0.403 62.691 63.100 -0.010 0.000 0.788 76 P CB 0.472 32.169 31.700 -0.005 0.000 0.949 77 K N 0.905 121.300 120.400 -0.009 0.000 2.044 77 K HA -0.216 4.104 4.320 0.000 0.000 0.210 77 K C 1.597 178.196 176.600 -0.001 0.000 1.049 77 K CA 1.764 58.047 56.287 -0.006 0.000 0.927 77 K CB -0.171 32.327 32.500 -0.003 0.000 0.713 77 K HN 0.545 nan 8.250 nan 0.000 0.443 78 E N 0.459 120.659 120.200 0.000 0.000 2.401 78 E HA -0.148 4.202 4.350 0.000 0.000 0.199 78 E C 0.522 177.124 176.600 0.003 0.000 1.023 78 E CA 0.715 57.117 56.400 0.003 0.000 0.859 78 E CB 0.105 29.807 29.700 0.003 0.000 0.780 78 E HN 0.270 nan 8.360 nan 0.000 0.523 79 D N -0.574 119.825 120.400 -0.001 0.000 2.402 79 D HA 0.133 4.773 4.640 0.000 0.000 0.216 79 D C -0.504 175.793 176.300 -0.004 0.000 1.128 79 D CA 0.107 54.106 54.000 -0.002 0.000 0.833 79 D CB 0.829 41.626 40.800 -0.005 0.000 0.971 79 D HN -0.003 nan 8.370 nan 0.000 0.503 80 A N 1.163 123.982 122.820 -0.002 0.000 2.293 80 A HA 0.608 4.929 4.320 0.000 0.000 0.312 80 A C -0.527 177.069 177.584 0.021 0.000 1.309 80 A CA -0.491 51.546 52.037 -0.001 0.000 0.839 80 A CB 0.379 19.369 19.000 -0.017 0.000 1.155 80 A HN 0.096 nan 8.150 nan 0.000 0.501 81 L N 2.899 124.143 121.223 0.035 0.000 2.346 81 L HA 0.519 4.859 4.340 0.000 0.000 0.276 81 L C -0.491 176.425 176.870 0.078 0.000 1.006 81 L CA -0.571 54.297 54.840 0.047 0.000 0.817 81 L CB 1.822 43.899 42.059 0.030 0.000 1.272 81 L HN 0.544 nan 8.230 nan 0.000 0.421 82 L N 4.294 125.573 121.223 0.094 0.000 2.292 82 L HA 0.572 4.912 4.340 0.000 0.000 0.284 82 L C -0.491 176.432 176.870 0.088 0.000 1.065 82 L CA -0.323 54.602 54.840 0.141 0.000 0.806 82 L CB 1.413 43.593 42.059 0.202 0.000 1.175 82 L HN 0.477 nan 8.230 nan 0.000 0.431 83 L N 2.773 123.996 121.223 -0.001 0.000 2.327 83 L HA 0.618 4.958 4.340 0.000 0.000 0.258 83 L C -0.556 176.053 176.870 -0.435 0.000 1.024 83 L CA -0.778 53.984 54.840 -0.130 0.000 0.825 83 L CB 2.277 44.269 42.059 -0.112 0.000 1.386 83 L HN 0.458 nan 8.230 nan 0.000 0.417 84 E N 0.640 120.548 120.200 -0.487 0.000 2.238 84 E HA 0.738 5.088 4.350 0.000 0.000 0.267 84 E C -0.488 175.860 176.600 -0.419 0.000 0.887 84 E CA 0.045 55.968 56.400 -0.796 0.000 0.769 84 E CB 2.336 31.590 29.700 -0.744 0.000 1.187 84 E HN 0.743 nan 8.360 nan 0.000 0.416 85 G N 1.326 109.900 108.800 -0.377 0.000 2.331 85 G HA2 -0.110 3.850 3.960 0.000 0.000 0.479 85 G HA3 -0.110 3.850 3.960 0.000 0.000 0.479 85 G C -1.036 173.767 174.900 -0.161 0.000 1.262 85 G CA -0.437 44.541 45.100 -0.203 0.000 1.029 85 G HN 0.437 nan 8.290 nan 0.000 0.487 86 V N 2.493 122.343 119.914 -0.107 0.000 2.599 86 V HA 0.173 4.293 4.120 0.000 0.000 0.300 86 V C -0.490 175.550 176.094 -0.090 0.000 1.034 86 V CA 0.480 62.732 62.300 -0.081 0.000 1.115 86 V CB 1.305 33.093 31.823 -0.059 0.000 0.934 86 V HN 0.616 nan 8.190 nan 0.000 0.485 87 P HA -0.201 nan 4.420 nan 0.000 0.215 87 P C 1.544 178.808 177.300 -0.061 0.000 1.157 87 P CA 1.967 65.020 63.100 -0.079 0.000 0.874 87 P CB 0.146 31.811 31.700 -0.059 0.000 0.790 88 A N -0.184 122.605 122.820 -0.051 0.000 1.933 88 A HA -0.252 4.068 4.320 0.000 0.000 0.218 88 A C 2.160 179.719 177.584 -0.042 0.000 1.175 88 A CA 1.734 53.746 52.037 -0.043 0.000 0.628 88 A CB -1.240 17.737 19.000 -0.039 0.000 0.814 88 A HN 0.194 nan 8.150 nan 0.000 0.444 89 E N -0.377 119.794 120.200 -0.048 0.000 2.110 89 E HA -0.131 4.219 4.350 0.000 0.000 0.193 89 E C 2.329 178.897 176.600 -0.052 0.000 0.988 89 E CA 0.927 57.299 56.400 -0.047 0.000 0.804 89 E CB -0.265 29.405 29.700 -0.051 0.000 0.745 89 E HN 0.638 nan 8.360 nan 0.000 0.458 90 A N 1.191 123.970 122.820 -0.069 0.000 1.873 90 A HA -0.156 4.164 4.320 0.000 0.000 0.215 90 A C 2.165 179.719 177.584 -0.050 0.000 1.186 90 A CA 0.997 52.989 52.037 -0.075 0.000 0.616 90 A CB -0.554 18.380 19.000 -0.111 0.000 0.823 90 A HN 0.122 nan 8.150 nan 0.000 0.442 91 I N -0.320 120.225 120.570 -0.042 0.000 2.163 91 I HA -0.280 3.890 4.170 0.000 0.000 0.243 91 I C 2.378 178.480 176.117 -0.024 0.000 1.085 91 I CA 1.233 62.517 61.300 -0.025 0.000 1.347 91 I CB -0.345 37.643 38.000 -0.021 0.000 1.044 91 I HN 0.283 nan 8.210 nan 0.000 0.408 92 L N -0.177 121.030 121.223 -0.027 0.000 2.056 92 L HA -0.218 4.122 4.340 0.000 0.000 0.207 92 L C 2.653 179.510 176.870 -0.021 0.000 1.078 92 L CA 1.024 55.851 54.840 -0.022 0.000 0.749 92 L CB -0.530 41.516 42.059 -0.021 0.000 0.901 92 L HN 0.252 nan 8.230 nan 0.000 0.433 93 Q N 0.377 120.162 119.800 -0.025 0.000 2.079 93 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 93 Q C 2.207 178.196 176.000 -0.019 0.000 0.974 93 Q CA 2.040 57.829 55.803 -0.023 0.000 0.840 93 Q CB -0.317 28.404 28.738 -0.028 0.000 0.898 93 Q HN 0.427 nan 8.270 nan 0.000 0.430 94 A N 0.149 122.957 122.820 -0.020 0.000 1.933 94 A HA -0.006 4.314 4.320 0.000 0.000 0.218 94 A C 2.254 179.831 177.584 -0.011 0.000 1.175 94 A CA 1.792 53.820 52.037 -0.014 0.000 0.628 94 A CB -0.974 18.019 19.000 -0.012 0.000 0.814 94 A HN 0.463 nan 8.150 nan 0.000 0.444 95 A N -0.067 122.744 122.820 -0.014 0.000 1.902 95 A HA -0.159 4.161 4.320 0.000 0.000 0.217 95 A C 2.261 179.839 177.584 -0.009 0.000 1.181 95 A CA 1.498 53.527 52.037 -0.013 0.000 0.623 95 A CB -0.423 18.567 19.000 -0.017 0.000 0.818 95 A HN 0.562 nan 8.150 nan 0.000 0.443 96 R N -0.606 119.889 120.500 -0.008 0.000 2.073 96 R HA -0.005 4.335 4.340 0.000 0.000 0.229 96 R C 2.536 178.834 176.300 -0.003 0.000 1.120 96 R CA 1.092 57.189 56.100 -0.005 0.000 0.967 96 R CB -0.489 29.808 30.300 -0.006 0.000 0.862 96 R HN 0.491 nan 8.270 nan 0.000 0.436 97 A N 1.574 124.391 122.820 -0.005 0.000 1.883 97 A HA -0.170 4.150 4.320 0.000 0.000 0.217 97 A C 1.732 179.315 177.584 -0.001 0.000 1.186 97 A CA 1.402 53.437 52.037 -0.003 0.000 0.624 97 A CB -0.198 18.799 19.000 -0.005 0.000 0.822 97 A HN 0.189 nan 8.150 nan 0.000 0.444 98 E N -0.403 119.796 120.200 -0.002 0.000 2.489 98 E HA 0.020 4.370 4.350 0.000 0.000 0.193 98 E C -0.389 176.213 176.600 0.003 0.000 1.057 98 E CA 0.191 56.592 56.400 0.001 0.000 0.866 98 E CB -0.064 29.635 29.700 -0.001 0.000 0.916 98 E HN 0.603 nan 8.360 nan 0.000 0.500 99 K N 0.165 120.566 120.400 0.003 0.000 3.077 99 K HA -0.182 4.138 4.320 0.000 0.000 0.264 99 K C -0.047 176.558 176.600 0.009 0.000 1.008 99 K CA 0.413 56.704 56.287 0.008 0.000 0.740 99 K CB -1.910 30.596 32.500 0.012 0.000 1.273 99 K HN 0.174 nan 8.250 nan 0.000 0.477 100 A N 1.077 123.897 122.820 -0.001 0.000 2.540 100 A HA 0.008 4.328 4.320 0.000 0.000 0.239 100 A C 0.951 178.534 177.584 -0.002 0.000 1.061 100 A CA 0.216 52.247 52.037 -0.011 0.000 0.758 100 A CB 0.202 19.185 19.000 -0.028 0.000 0.991 100 A HN 0.306 nan 8.150 nan 0.000 0.502 101 D N 0.206 120.609 120.400 0.006 0.000 2.360 101 D HA 0.221 4.861 4.640 0.000 0.000 0.210 101 D C -0.350 175.921 176.300 -0.047 0.000 1.047 101 D CA 0.633 54.676 54.000 0.072 0.000 0.854 101 D CB 0.460 41.386 40.800 0.210 0.000 0.936 101 D HN 0.352 nan 8.370 nan 0.000 0.514 102 L N 0.629 121.718 121.223 -0.224 0.000 2.611 102 L HA 0.384 4.724 4.340 0.000 0.000 0.260 102 L C -1.978 174.746 176.870 -0.242 0.000 0.924 102 L CA -0.492 54.097 54.840 -0.418 0.000 0.901 102 L CB 2.189 43.632 42.059 -1.028 0.000 1.369 102 L HN -0.256 nan 8.230 nan 0.000 0.415 103 I N 4.959 125.427 120.570 -0.170 0.000 2.404 103 I HA 0.590 4.760 4.170 0.000 0.000 0.293 103 I C -0.764 175.293 176.117 -0.100 0.000 0.992 103 I CA -0.939 60.298 61.300 -0.104 0.000 1.149 103 I CB 1.980 39.943 38.000 -0.062 0.000 1.315 103 I HN 0.294 nan 8.210 nan 0.000 0.446 104 V N 7.483 127.354 119.914 -0.071 0.000 2.417 104 V HA 0.600 4.720 4.120 0.000 0.000 0.291 104 V C 0.010 176.100 176.094 -0.007 0.000 1.024 104 V CA -0.462 61.810 62.300 -0.045 0.000 0.861 104 V CB 1.470 33.270 31.823 -0.038 0.000 0.985 104 V HN 0.774 nan 8.190 nan 0.000 0.436 105 M N 3.205 122.802 119.600 -0.004 0.000 2.721 105 M HA 0.824 5.304 4.480 0.000 0.000 0.271 105 M C -0.017 176.287 176.300 0.005 0.000 1.259 105 M CA -0.652 54.651 55.300 0.005 0.000 0.835 105 M CB 1.993 34.585 32.600 -0.013 0.000 1.689 105 M HN 0.578 nan 8.290 nan 0.000 0.470 106 G N 0.276 109.077 108.800 0.002 0.000 2.539 106 G HA2 0.408 4.368 3.960 0.000 0.000 0.258 106 G HA3 0.408 4.368 3.960 0.000 0.000 0.258 106 G C 0.800 175.667 174.900 -0.054 0.000 1.202 106 G CA 0.055 45.170 45.100 0.025 0.000 0.851 106 G HN 0.955 nan 8.290 nan 0.000 0.556 107 T N -1.536 112.999 114.554 -0.031 0.000 2.904 107 T HA 0.100 4.450 4.350 0.000 0.000 0.267 107 T C 1.117 175.654 174.700 -0.273 0.000 1.059 107 T CA 0.654 62.680 62.100 -0.122 0.000 1.137 107 T CB 0.063 68.902 68.868 -0.049 0.000 0.879 107 T HN 0.416 nan 8.240 nan 0.000 0.467 108 R N -0.479 119.711 120.500 -0.517 0.000 2.885 108 R HA 0.726 5.066 4.340 0.000 0.000 0.260 108 R C -0.119 175.870 176.300 -0.519 0.000 1.107 108 R CA -0.459 55.308 56.100 -0.555 0.000 0.978 108 R CB 1.766 31.684 30.300 -0.635 0.000 1.227 108 R HN 0.359 nan 8.270 nan 0.000 0.473 109 G N -0.596 108.014 108.800 -0.317 0.000 2.871 109 G HA2 0.296 4.256 3.960 0.000 0.000 0.282 109 G HA3 0.296 4.256 3.960 0.000 0.000 0.282 109 G C 0.346 175.182 174.900 -0.107 0.000 1.212 109 G CA -0.683 44.311 45.100 -0.177 0.000 0.812 109 G HN 0.348 nan 8.290 nan 0.000 0.547 110 L N 0.586 121.764 121.223 -0.074 0.000 2.191 110 L HA 0.068 4.408 4.340 0.000 0.000 0.212 110 L C 2.560 179.407 176.870 -0.038 0.000 1.103 110 L CA 1.423 56.236 54.840 -0.045 0.000 0.769 110 L CB -0.219 41.820 42.059 -0.032 0.000 0.908 110 L HN 0.588 nan 8.230 nan 0.000 0.438 111 G N -0.396 108.375 108.800 -0.048 0.000 3.233 111 G HA2 0.296 4.256 3.960 0.000 0.000 0.227 111 G HA3 0.296 4.256 3.960 0.000 0.000 0.227 111 G C 0.654 175.525 174.900 -0.048 0.000 1.175 111 G CA 0.202 45.279 45.100 -0.040 0.000 0.781 111 G HN 0.311 nan 8.290 nan 0.000 0.542 112 A N 0.098 122.880 122.820 -0.064 0.000 2.546 112 A HA 0.483 4.803 4.320 0.000 0.000 0.243 112 A C 1.007 178.570 177.584 -0.035 0.000 1.063 112 A CA 0.151 52.147 52.037 -0.068 0.000 0.757 112 A CB 0.294 19.241 19.000 -0.089 0.000 0.991 112 A HN 0.329 nan 8.150 nan 0.000 0.503 113 L N 2.104 123.309 121.223 -0.031 0.000 2.781 113 L HA 0.338 4.678 4.340 0.000 0.000 0.245 113 L C 1.641 178.506 176.870 -0.008 0.000 1.118 113 L CA 0.557 55.389 54.840 -0.014 0.000 0.918 113 L CB 0.156 42.208 42.059 -0.012 0.000 1.246 113 L HN 1.103 nan 8.230 nan 0.000 0.526 114 G N 0.550 109.342 108.800 -0.014 0.000 2.157 114 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 114 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 114 G C 0.938 175.843 174.900 0.008 0.000 0.979 114 G CA 0.673 45.772 45.100 -0.001 0.000 0.650 114 G HN 0.404 nan 8.290 nan 0.000 0.529 115 S N -0.889 114.814 115.700 0.004 0.000 2.486 115 S HA 0.491 4.961 4.470 0.000 0.000 0.220 115 S C 1.118 175.737 174.600 0.031 0.000 1.011 115 S CA 0.052 58.262 58.200 0.017 0.000 0.921 115 S CB 0.440 63.647 63.200 0.012 0.000 0.785 115 S HN 0.476 nan 8.310 nan 0.000 0.517 116 L N 1.691 122.921 121.223 0.012 0.000 2.421 116 L HA 0.383 4.723 4.340 0.000 0.000 0.263 116 L C 1.397 178.298 176.870 0.051 0.000 1.122 116 L CA -0.787 54.068 54.840 0.024 0.000 0.804 116 L CB 0.653 42.679 42.059 -0.054 0.000 1.150 116 L HN 0.332 nan 8.230 nan 0.000 0.457 117 F N 1.446 121.386 119.950 -0.016 0.000 2.456 117 F HA 0.285 4.812 4.527 0.000 0.000 0.298 117 F C -0.098 175.691 175.800 -0.018 0.000 1.104 117 F CA 0.090 58.083 58.000 -0.012 0.000 1.435 117 F CB 0.184 39.180 39.000 -0.007 0.000 1.078 117 F HN 0.226 nan 8.300 nan 0.000 0.546 118 L N 0.529 121.295 121.223 -0.761 0.000 2.545 118 L HA 0.676 5.016 4.340 0.000 0.000 0.258 118 L C 0.001 176.592 176.870 -0.465 0.000 0.942 118 L CA -0.772 53.637 54.840 -0.718 0.000 0.855 118 L CB 1.472 42.760 42.059 -1.284 0.000 1.374 118 L HN 0.126 nan 8.230 nan 0.000 0.411 119 G N 1.110 109.725 108.800 -0.309 0.000 2.554 119 G HA2 0.319 4.280 3.960 0.000 0.000 0.238 119 G HA3 0.319 4.280 3.960 0.000 0.000 0.238 119 G C 0.869 175.658 174.900 -0.185 0.000 1.259 119 G CA 0.218 45.190 45.100 -0.215 0.000 0.843 119 G HN 1.124 nan 8.290 nan 0.000 0.582 120 S N 0.215 115.839 115.700 -0.125 0.000 2.423 120 S HA -0.141 4.329 4.470 0.000 0.000 0.231 120 S C 1.857 176.408 174.600 -0.081 0.000 1.014 120 S CA 1.333 59.479 58.200 -0.091 0.000 0.965 120 S CB -0.113 63.053 63.200 -0.057 0.000 0.785 120 S HN 0.563 nan 8.310 nan 0.000 0.495 121 Q N 1.391 121.142 119.800 -0.083 0.000 2.137 121 Q HA 0.153 4.493 4.340 0.000 0.000 0.198 121 Q C 2.501 178.458 176.000 -0.072 0.000 0.960 121 Q CA 1.310 57.072 55.803 -0.067 0.000 0.847 121 Q CB -0.901 27.801 28.738 -0.060 0.000 0.915 121 Q HN 0.610 nan 8.270 nan 0.000 0.448 122 S N 1.461 117.101 115.700 -0.099 0.000 2.368 122 S HA -0.165 4.305 4.470 0.000 0.000 0.225 122 S C 1.949 176.491 174.600 -0.098 0.000 1.030 122 S CA 1.073 59.213 58.200 -0.101 0.000 0.999 122 S CB -0.093 63.022 63.200 -0.141 0.000 0.844 122 S HN 0.399 nan 8.310 nan 0.000 0.459 123 Q N 0.565 120.290 119.800 -0.125 0.000 2.061 123 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 123 Q C 2.441 178.424 176.000 -0.028 0.000 0.984 123 Q CA 1.262 57.018 55.803 -0.079 0.000 0.846 123 Q CB -0.189 28.507 28.738 -0.069 0.000 0.902 123 Q HN 0.459 nan 8.270 nan 0.000 0.421 124 R N -0.213 120.266 120.500 -0.034 0.000 2.075 124 R HA -0.094 4.247 4.340 0.000 0.000 0.232 124 R C 2.348 178.637 176.300 -0.018 0.000 1.126 124 R CA 1.211 57.299 56.100 -0.020 0.000 0.963 124 R CB -0.297 29.988 30.300 -0.025 0.000 0.858 124 R HN 0.091 nan 8.270 nan 0.000 0.435 125 V N 0.495 120.393 119.914 -0.027 0.000 2.343 125 V HA -0.206 3.914 4.120 0.000 0.000 0.247 125 V C 2.317 178.403 176.094 -0.013 0.000 1.051 125 V CA 1.525 63.812 62.300 -0.023 0.000 1.036 125 V CB -0.290 31.515 31.823 -0.029 0.000 0.654 125 V HN 0.127 nan 8.190 nan 0.000 0.451 126 V N 0.376 120.283 119.914 -0.011 0.000 2.392 126 V HA -0.285 3.835 4.120 0.000 0.000 0.249 126 V C 2.613 178.717 176.094 0.016 0.000 1.059 126 V CA 2.138 64.442 62.300 0.006 0.000 1.051 126 V CB -0.986 30.847 31.823 0.016 0.000 0.658 126 V HN 0.580 nan 8.190 nan 0.000 0.455 127 A N -0.738 122.091 122.820 0.016 0.000 2.016 127 A HA -0.062 4.258 4.320 0.000 0.000 0.217 127 A C 1.874 179.465 177.584 0.011 0.000 1.162 127 A CA 1.182 53.231 52.037 0.019 0.000 0.662 127 A CB -0.081 18.932 19.000 0.022 0.000 0.812 127 A HN 0.560 nan 8.150 nan 0.000 0.450 128 E N -0.498 119.705 120.200 0.004 0.000 2.601 128 E HA 0.336 4.686 4.350 0.000 0.000 0.219 128 E C 0.400 177.000 176.600 -0.001 0.000 0.964 128 E CA 0.355 56.756 56.400 0.001 0.000 1.050 128 E CB -0.152 29.546 29.700 -0.004 0.000 1.068 128 E HN 0.462 nan 8.360 nan 0.000 0.496 129 A N 3.523 126.343 122.820 -0.001 0.000 2.498 129 A HA 0.221 4.541 4.320 0.000 0.000 0.239 129 A C -1.107 176.479 177.584 0.003 0.000 1.068 129 A CA -0.668 51.367 52.037 -0.003 0.000 0.766 129 A CB 0.036 19.033 19.000 -0.006 0.000 1.003 129 A HN -0.077 nan 8.150 nan 0.000 0.497 130 P HA 0.139 nan 4.420 nan 0.000 0.253 130 P C -0.137 177.172 177.300 0.014 0.000 1.260 130 P CA 0.523 63.627 63.100 0.007 0.000 0.800 130 P CB -0.777 30.925 31.700 0.003 0.000 1.162 131 C N -4.497 114.811 119.300 0.013 0.000 3.253 131 C HA 0.607 5.067 4.460 0.000 0.000 0.362 131 C C -3.090 171.914 174.990 0.023 0.000 1.487 131 C CA -2.185 56.850 59.018 0.029 0.000 1.179 131 C CB 0.516 28.268 27.740 0.020 0.000 1.660 131 C HN -0.122 nan 8.230 nan 0.000 0.438 132 P HA 0.444 nan 4.420 nan 0.000 0.269 132 P C -0.979 176.303 177.300 -0.031 0.000 1.215 132 P CA -0.034 63.088 63.100 0.036 0.000 0.780 132 P CB 0.480 32.249 31.700 0.116 0.000 0.898 133 V N 3.497 123.400 119.914 -0.018 0.000 2.531 133 V HA 0.271 4.391 4.120 0.000 0.000 0.301 133 V C -0.453 175.623 176.094 -0.031 0.000 1.034 133 V CA -0.687 61.589 62.300 -0.040 0.000 0.865 133 V CB 1.769 33.580 31.823 -0.020 0.000 0.995 133 V HN 0.331 nan 8.190 nan 0.000 0.424 134 L N 6.839 128.030 121.223 -0.053 0.000 2.264 134 L HA 0.553 4.893 4.340 0.000 0.000 0.287 134 L C -0.581 176.281 176.870 -0.012 0.000 1.039 134 L CA 0.116 54.939 54.840 -0.028 0.000 0.829 134 L CB 0.720 42.747 42.059 -0.053 0.000 1.211 134 L HN 0.535 nan 8.230 nan 0.000 0.427 135 L N 6.128 127.353 121.223 0.004 0.000 2.281 135 L HA 0.449 4.789 4.340 0.000 0.000 0.285 135 L C -0.482 176.405 176.870 0.027 0.000 1.074 135 L CA -0.608 54.237 54.840 0.008 0.000 0.817 135 L CB 1.378 43.440 42.059 0.004 0.000 1.168 135 L HN 0.316 nan 8.230 nan 0.000 0.434 136 V N 4.710 124.648 119.914 0.040 0.000 2.384 136 V HA 0.392 4.512 4.120 0.000 0.000 0.287 136 V C 0.409 176.572 176.094 0.115 0.000 1.020 136 V CA -0.741 61.593 62.300 0.057 0.000 0.850 136 V CB 1.454 33.305 31.823 0.045 0.000 0.987 136 V HN 0.804 nan 8.190 nan 0.000 0.436 137 R N 0.000 120.553 120.500 0.088 0.000 2.786 137 R HA 0.000 4.340 4.340 0.000 0.000 0.208 137 R CA 0.000 56.175 56.100 0.126 0.000 0.921 137 R CB 0.000 30.348 30.300 0.079 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535