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 3e9n_1_E DATA FIRST_RESID 4 DATA SEQUENCE KIAVVTGATG GMGIEIVKDL SRDHIVYALG RNPEHLAALA EIEGVEPIES DATA SEQUENCE DIVKEVLEEG GVDKLKNLDH VDTLVHAAXX XXXXXXXXGS VAEWHAHLDL DATA SEQUENCE NVIVPAELSR QLLPALRAAS GCVIYINXXX XXXXXXGNTI YAASKHALRG DATA SEQUENCE LADAFRKEEA NNGIRVSTVS PGXXXXXXXX XXXXXXXXXX XXXXXIEPKE DATA SEQUENCE IANAIRFVID AGETTQITNV DVRP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.660 176.600 0.099 0.000 0.988 4 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 4 K CB 0.000 32.327 32.500 -0.289 0.000 1.064 5 I N 1.771 122.467 120.570 0.210 0.000 2.441 5 I HA 0.576 4.746 4.170 0.000 0.000 0.295 5 I C -0.382 175.905 176.117 0.284 0.000 0.994 5 I CA -0.432 61.025 61.300 0.262 0.000 1.144 5 I CB 1.971 40.096 38.000 0.208 0.000 1.314 5 I HN 0.702 nan 8.210 nan 0.000 0.445 6 A N 5.611 128.563 122.820 0.220 0.000 2.386 6 A HA 0.900 5.220 4.320 0.000 0.000 0.311 6 A C -1.262 176.375 177.584 0.088 0.000 1.068 6 A CA -0.575 51.479 52.037 0.029 0.000 0.743 6 A CB 1.686 20.526 19.000 -0.265 0.000 1.258 6 A HN 0.405 nan 8.150 nan 0.000 0.429 7 V N 2.021 121.931 119.914 -0.007 0.000 2.531 7 V HA 0.566 4.686 4.120 0.000 0.000 0.301 7 V C -0.784 175.254 176.094 -0.092 0.000 1.034 7 V CA -0.462 61.837 62.300 -0.002 0.000 0.865 7 V CB 1.627 33.423 31.823 -0.045 0.000 0.995 7 V HN 0.705 nan 8.190 nan 0.000 0.424 8 V N 3.927 123.804 119.914 -0.061 0.000 2.577 8 V HA 0.596 4.716 4.120 0.000 0.000 0.303 8 V C 0.243 176.301 176.094 -0.060 0.000 1.042 8 V CA -0.424 61.821 62.300 -0.092 0.000 0.872 8 V CB 2.377 34.157 31.823 -0.071 0.000 0.998 8 V HN 1.009 nan 8.190 nan 0.000 0.423 9 T N 0.500 115.012 114.554 -0.070 0.000 2.944 9 T HA 0.640 4.990 4.350 0.000 0.000 0.284 9 T C 1.014 175.709 174.700 -0.007 0.000 1.010 9 T CA 0.212 62.302 62.100 -0.018 0.000 1.025 9 T CB 1.564 70.444 68.868 0.020 0.000 1.079 9 T HN 2.015 nan 8.240 nan 0.000 0.516 10 G N 0.117 108.919 108.800 0.003 0.000 2.225 10 G HA2 -0.130 3.830 3.960 0.000 0.000 0.267 10 G HA3 -0.130 3.830 3.960 0.000 0.000 0.267 10 G C 0.951 175.841 174.900 -0.016 0.000 1.024 10 G CA 0.206 45.305 45.100 -0.003 0.000 0.784 10 G HN 1.554 nan 8.290 nan 0.000 0.507 11 A N -0.449 122.363 122.820 -0.014 0.000 2.216 11 A HA 0.305 4.625 4.320 0.000 0.000 0.214 11 A C 2.312 179.877 177.584 -0.030 0.000 1.160 11 A CA 2.397 54.421 52.037 -0.022 0.000 0.725 11 A CB -0.357 18.634 19.000 -0.014 0.000 0.784 11 A HN 1.576 nan 8.150 nan 0.000 0.472 12 T N -3.986 110.549 114.554 -0.032 0.000 3.054 12 T HA 0.420 4.770 4.350 0.000 0.000 0.255 12 T C 0.901 175.508 174.700 -0.154 0.000 1.035 12 T CA 0.379 62.438 62.100 -0.069 0.000 0.941 12 T CB 0.105 68.988 68.868 0.025 0.000 1.026 12 T HN 0.353 nan 8.240 nan 0.000 0.533 13 G N 0.249 108.991 108.800 -0.097 0.000 2.616 13 G HA2 0.470 4.430 3.960 0.000 0.000 0.268 13 G HA3 0.470 4.430 3.960 0.000 0.000 0.268 13 G C 1.141 175.970 174.900 -0.118 0.000 1.213 13 G CA -0.324 44.715 45.100 -0.101 0.000 0.926 13 G HN 0.255 nan 8.290 nan 0.000 0.523 14 G N -0.299 108.442 108.800 -0.098 0.000 2.459 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 14 G C 1.808 176.675 174.900 -0.055 0.000 1.183 14 G CA 1.233 46.284 45.100 -0.081 0.000 0.776 14 G HN 0.501 nan 8.290 nan 0.000 0.552 15 M N 0.535 120.113 119.600 -0.036 0.000 2.082 15 M HA -0.063 4.417 4.480 0.000 0.000 0.258 15 M C 2.880 179.162 176.300 -0.030 0.000 1.071 15 M CA 1.779 57.065 55.300 -0.023 0.000 1.103 15 M CB -0.631 31.963 32.600 -0.010 0.000 1.307 15 M HN 0.318 nan 8.290 nan 0.000 0.409 16 G N 0.220 108.998 108.800 -0.037 0.000 2.446 16 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 16 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 16 G C 1.406 176.280 174.900 -0.043 0.000 1.168 16 G CA 0.993 46.069 45.100 -0.039 0.000 0.771 16 G HN 0.430 nan 8.290 nan 0.000 0.551 17 I N 0.656 121.192 120.570 -0.057 0.000 2.151 17 I HA -0.189 3.982 4.170 0.000 0.000 0.243 17 I C 2.693 178.791 176.117 -0.033 0.000 1.080 17 I CA 1.389 62.658 61.300 -0.051 0.000 1.339 17 I CB -0.089 37.865 38.000 -0.076 0.000 1.039 17 I HN 0.147 nan 8.210 nan 0.000 0.409 18 E N 0.343 120.525 120.200 -0.030 0.000 2.216 18 E HA -0.066 4.285 4.350 0.000 0.000 0.192 18 E C 2.247 178.837 176.600 -0.017 0.000 0.988 18 E CA 0.901 57.290 56.400 -0.019 0.000 0.834 18 E CB -0.011 29.681 29.700 -0.014 0.000 0.772 18 E HN 0.568 nan 8.360 nan 0.000 0.479 19 I N 0.472 121.026 120.570 -0.025 0.000 2.286 19 I HA -0.206 3.964 4.170 0.000 0.000 0.245 19 I C 2.368 178.461 176.117 -0.041 0.000 1.104 19 I CA 0.581 61.861 61.300 -0.032 0.000 1.397 19 I CB -0.208 37.767 38.000 -0.041 0.000 1.072 19 I HN -0.091 nan 8.210 nan 0.000 0.417 20 V N 1.111 121.001 119.914 -0.040 0.000 2.287 20 V HA -0.306 3.814 4.120 0.000 0.000 0.248 20 V C 2.465 178.545 176.094 -0.024 0.000 1.053 20 V CA 1.848 64.125 62.300 -0.039 0.000 1.027 20 V CB -0.748 31.054 31.823 -0.034 0.000 0.646 20 V HN 0.376 nan 8.190 nan 0.000 0.447 21 K N -0.156 120.235 120.400 -0.016 0.000 2.020 21 K HA -0.286 4.035 4.320 0.000 0.000 0.212 21 K C 2.110 178.712 176.600 0.004 0.000 1.050 21 K CA 2.017 58.301 56.287 -0.005 0.000 0.929 21 K CB -0.581 31.918 32.500 -0.003 0.000 0.714 21 K HN 0.558 nan 8.250 nan 0.000 0.443 22 D N 1.127 121.528 120.400 0.003 0.000 2.123 22 D HA -0.162 4.478 4.640 0.000 0.000 0.196 22 D C 1.879 178.199 176.300 0.033 0.000 0.992 22 D CA 1.030 55.040 54.000 0.016 0.000 0.833 22 D CB 0.106 40.915 40.800 0.015 0.000 0.954 22 D HN 0.158 nan 8.370 nan 0.000 0.455 23 L N 0.846 122.076 121.223 0.010 0.000 2.313 23 L HA -0.092 4.248 4.340 0.000 0.000 0.214 23 L C 2.679 179.618 176.870 0.116 0.000 1.119 23 L CA 0.761 55.620 54.840 0.031 0.000 0.809 23 L CB -0.296 41.670 42.059 -0.156 0.000 0.933 23 L HN 0.068 nan 8.230 nan 0.000 0.449 24 S N -0.123 115.609 115.700 0.053 0.000 2.399 24 S HA -0.191 4.279 4.470 0.000 0.000 0.231 24 S C 1.923 176.557 174.600 0.057 0.000 1.022 24 S CA 0.646 58.876 58.200 0.049 0.000 0.983 24 S CB -0.376 62.831 63.200 0.012 0.000 0.803 24 S HN 0.395 nan 8.310 nan 0.000 0.480 25 R N 2.167 122.701 120.500 0.056 0.000 2.134 25 R HA -0.168 4.172 4.340 0.000 0.000 0.248 25 R C 1.159 177.480 176.300 0.034 0.000 1.143 25 R CA 1.840 57.965 56.100 0.042 0.000 0.957 25 R CB -0.476 29.850 30.300 0.043 0.000 0.867 25 R HN 0.743 nan 8.270 nan 0.000 0.441 26 D N -2.306 118.133 120.400 0.064 0.000 2.556 26 D HA 0.073 4.713 4.640 0.000 0.000 0.237 26 D C -0.441 175.759 176.300 -0.167 0.000 1.296 26 D CA -0.224 53.747 54.000 -0.048 0.000 0.807 26 D CB -0.051 40.687 40.800 -0.104 0.000 1.084 26 D HN 0.175 nan 8.370 nan 0.000 0.510 27 H N -0.395 118.674 119.070 -0.001 0.000 2.821 27 H HA 0.555 5.111 4.556 0.000 0.000 0.373 27 H C -0.468 174.855 175.328 -0.009 0.000 1.165 27 H CA -0.719 55.332 56.048 0.006 0.000 1.154 27 H CB 1.867 31.637 29.762 0.014 0.000 1.765 27 H HN -0.176 nan 8.280 nan 0.000 0.549 28 I N 2.103 122.750 120.570 0.128 0.000 2.436 28 I HA 0.089 4.259 4.170 0.000 0.000 0.289 28 I C -0.435 175.698 176.117 0.026 0.000 1.083 28 I CA -0.018 61.301 61.300 0.031 0.000 1.372 28 I CB 0.243 38.257 38.000 0.024 0.000 1.408 28 I HN 0.198 nan 8.210 nan 0.000 0.516 29 V N 7.929 127.794 119.914 -0.081 0.000 2.328 29 V HA 0.206 4.327 4.120 0.000 0.000 0.278 29 V C -0.460 175.516 176.094 -0.197 0.000 1.021 29 V CA -0.751 61.511 62.300 -0.064 0.000 0.838 29 V CB 0.317 32.109 31.823 -0.052 0.000 0.999 29 V HN 0.379 nan 8.190 nan 0.000 0.447 30 Y N 3.112 123.403 120.300 -0.016 0.000 2.531 30 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 30 Y C 0.854 176.737 175.900 -0.029 0.000 1.024 30 Y CA -0.149 57.941 58.100 -0.017 0.000 1.306 30 Y CB 0.728 39.179 38.460 -0.015 0.000 1.149 30 Y HN 0.690 nan 8.280 nan 0.000 0.527 31 A N 5.660 128.503 122.820 0.040 0.000 2.412 31 A HA 0.532 4.852 4.320 0.000 0.000 0.334 31 A C -0.912 176.692 177.584 0.032 0.000 1.419 31 A CA -0.680 51.368 52.037 0.018 0.000 0.930 31 A CB -0.301 18.691 19.000 -0.014 0.000 1.149 31 A HN 0.645 nan 8.150 nan 0.000 0.515 32 L N 2.410 123.654 121.223 0.035 0.000 2.313 32 L HA 0.607 4.947 4.340 0.000 0.000 0.282 32 L C 0.914 177.796 176.870 0.020 0.000 1.092 32 L CA 0.976 55.835 54.840 0.032 0.000 0.831 32 L CB 1.071 43.148 42.059 0.029 0.000 1.159 32 L HN 0.743 nan 8.230 nan 0.000 0.442 33 G N 1.107 109.921 108.800 0.024 0.000 2.727 33 G HA2 0.658 4.618 3.960 0.000 0.000 0.289 33 G HA3 0.658 4.618 3.960 0.000 0.000 0.289 33 G C -0.034 174.882 174.900 0.027 0.000 1.418 33 G CA 0.062 45.176 45.100 0.023 0.000 0.818 33 G HN 0.497 nan 8.290 nan 0.000 0.486 34 R N -0.519 119.999 120.500 0.030 0.000 2.084 34 R HA 0.325 4.665 4.340 0.000 0.000 0.209 34 R C 1.108 177.433 176.300 0.042 0.000 1.173 34 R CA 0.907 57.025 56.100 0.030 0.000 1.053 34 R CB -1.153 29.162 30.300 0.025 0.000 0.948 34 R HN 0.634 nan 8.270 nan 0.000 0.460 35 N N 2.164 120.904 118.700 0.066 0.000 2.423 35 N HA 0.011 4.751 4.740 0.000 0.000 0.275 35 N C -1.909 173.642 175.510 0.069 0.000 1.283 35 N CA -1.400 51.703 53.050 0.088 0.000 0.932 35 N CB 1.574 40.179 38.487 0.197 0.000 1.185 35 N HN 0.099 nan 8.380 nan 0.000 0.483 36 P HA -0.016 nan 4.420 nan 0.000 0.223 36 P C 0.968 178.265 177.300 -0.005 0.000 1.151 36 P CA 1.154 64.262 63.100 0.014 0.000 0.787 36 P CB 0.262 31.965 31.700 0.004 0.000 0.788 37 E N -0.484 119.690 120.200 -0.043 0.000 2.112 37 E HA -0.197 4.153 4.350 0.000 0.000 0.190 37 E C 1.922 178.457 176.600 -0.109 0.000 0.979 37 E CA 0.979 57.318 56.400 -0.101 0.000 0.814 37 E CB -1.744 27.852 29.700 -0.173 0.000 0.762 37 E HN 0.374 nan 8.360 nan 0.000 0.460 38 H N -0.077 118.992 119.070 -0.002 0.000 2.423 38 H HA 0.135 4.691 4.556 0.000 0.000 0.297 38 H C 2.304 177.629 175.328 -0.005 0.000 1.075 38 H CA 1.182 57.228 56.048 -0.003 0.000 1.342 38 H CB 0.026 29.786 29.762 -0.002 0.000 1.395 38 H HN 0.281 nan 8.280 nan 0.000 0.530 39 L N -0.170 121.116 121.223 0.105 0.000 2.109 39 L HA -0.091 4.249 4.340 0.000 0.000 0.207 39 L C 2.747 179.634 176.870 0.028 0.000 1.086 39 L CA 0.830 55.703 54.840 0.055 0.000 0.760 39 L CB -0.361 41.722 42.059 0.040 0.000 0.910 39 L HN 0.201 nan 8.230 nan 0.000 0.437 40 A N 0.028 122.858 122.820 0.016 0.000 1.872 40 A HA -0.119 4.201 4.320 0.000 0.000 0.214 40 A C 2.557 180.146 177.584 0.008 0.000 1.187 40 A CA 1.451 53.490 52.037 0.003 0.000 0.614 40 A CB -0.706 18.289 19.000 -0.008 0.000 0.826 40 A HN 0.367 nan 8.150 nan 0.000 0.442 41 A N 0.030 122.859 122.820 0.015 0.000 1.896 41 A HA -0.216 4.104 4.320 0.000 0.000 0.220 41 A C 2.190 179.791 177.584 0.029 0.000 1.206 41 A CA 1.863 53.917 52.037 0.028 0.000 0.647 41 A CB -0.846 18.191 19.000 0.062 0.000 0.828 41 A HN 0.497 nan 8.150 nan 0.000 0.455 42 L N -1.141 120.104 121.223 0.037 0.000 2.083 42 L HA -0.204 4.136 4.340 0.000 0.000 0.209 42 L C 3.036 179.905 176.870 -0.002 0.000 1.083 42 L CA 0.982 55.833 54.840 0.017 0.000 0.752 42 L CB -0.535 41.532 42.059 0.014 0.000 0.899 42 L HN 0.491 nan 8.230 nan 0.000 0.433 43 A N -0.421 122.397 122.820 -0.004 0.000 2.070 43 A HA -0.181 4.139 4.320 0.000 0.000 0.220 43 A C 2.063 179.638 177.584 -0.016 0.000 1.159 43 A CA 1.134 53.161 52.037 -0.017 0.000 0.656 43 A CB -0.338 18.653 19.000 -0.014 0.000 0.800 43 A HN 0.438 nan 8.150 nan 0.000 0.453 44 E N -0.177 120.019 120.200 -0.008 0.000 2.171 44 E HA -0.156 4.195 4.350 0.000 0.000 0.197 44 E C 0.052 176.646 176.600 -0.009 0.000 0.997 44 E CA 0.547 56.943 56.400 -0.007 0.000 0.810 44 E CB -0.334 29.366 29.700 -0.001 0.000 0.738 44 E HN 0.677 nan 8.360 nan 0.000 0.467 45 I N 2.285 122.848 120.570 -0.011 0.000 2.471 45 I HA -0.026 4.144 4.170 0.000 0.000 0.286 45 I C 0.807 176.911 176.117 -0.021 0.000 1.079 45 I CA -0.020 61.272 61.300 -0.013 0.000 1.398 45 I CB 0.468 38.461 38.000 -0.012 0.000 1.403 45 I HN -0.048 nan 8.210 nan 0.000 0.530 46 E N 5.097 125.287 120.200 -0.017 0.000 2.465 46 E HA 0.107 4.457 4.350 0.000 0.000 0.260 46 E C 1.125 177.708 176.600 -0.028 0.000 0.980 46 E CA 0.966 57.353 56.400 -0.022 0.000 0.927 46 E CB 0.353 30.044 29.700 -0.015 0.000 0.934 46 E HN 0.890 nan 8.360 nan 0.000 0.459 47 G N 2.643 111.418 108.800 -0.042 0.000 2.175 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 47 G C -0.034 174.809 174.900 -0.096 0.000 0.982 47 G CA 0.082 45.149 45.100 -0.055 0.000 0.641 47 G HN 0.513 nan 8.290 nan 0.000 0.527 48 V N 1.338 121.197 119.914 -0.093 0.000 2.350 48 V HA 0.694 4.814 4.120 0.000 0.000 0.276 48 V C 0.462 176.462 176.094 -0.157 0.000 1.028 48 V CA 0.443 62.670 62.300 -0.122 0.000 0.860 48 V CB 1.068 32.848 31.823 -0.072 0.000 0.990 48 V HN 0.738 nan 8.190 nan 0.000 0.453 49 E N 7.454 127.488 120.200 -0.276 0.000 2.167 49 E HA 0.545 4.895 4.350 0.000 0.000 0.247 49 E C -2.694 173.815 176.600 -0.151 0.000 0.961 49 E CA -1.904 54.338 56.400 -0.264 0.000 0.797 49 E CB 0.725 30.138 29.700 -0.478 0.000 1.182 49 E HN 0.601 nan 8.360 nan 0.000 0.437 50 P HA 0.548 nan 4.420 nan 0.000 0.274 50 P C -0.415 176.899 177.300 0.022 0.000 1.237 50 P CA -0.488 62.605 63.100 -0.013 0.000 0.793 50 P CB 1.091 32.786 31.700 -0.008 0.000 0.977 51 I N -0.446 120.147 120.570 0.039 0.000 2.571 51 I HA 0.284 4.454 4.170 0.000 0.000 0.286 51 I C 0.430 176.569 176.117 0.037 0.000 1.134 51 I CA -0.635 60.696 61.300 0.050 0.000 1.052 51 I CB 1.638 39.685 38.000 0.078 0.000 1.237 51 I HN 0.303 nan 8.210 nan 0.000 0.435 52 E N 4.001 124.219 120.200 0.030 0.000 2.344 52 E HA 0.569 4.919 4.350 0.000 0.000 0.270 52 E C -0.429 176.185 176.600 0.024 0.000 1.021 52 E CA -0.047 56.368 56.400 0.025 0.000 0.887 52 E CB 1.562 31.274 29.700 0.020 0.000 0.997 52 E HN 0.492 nan 8.360 nan 0.000 0.429 53 S N 1.282 116.995 115.700 0.022 0.000 2.533 53 S HA 0.343 4.813 4.470 0.000 0.000 0.271 53 S C -1.988 172.621 174.600 0.016 0.000 1.143 53 S CA -0.679 57.533 58.200 0.020 0.000 0.891 53 S CB 1.669 64.882 63.200 0.022 0.000 1.105 53 S HN 0.644 nan 8.310 nan 0.000 0.468 54 D N 4.712 125.120 120.400 0.013 0.000 2.485 54 D HA 0.215 4.855 4.640 0.000 0.000 0.221 54 D C 1.108 177.414 176.300 0.009 0.000 1.112 54 D CA -0.374 53.632 54.000 0.010 0.000 0.911 54 D CB 0.416 41.221 40.800 0.008 0.000 1.019 54 D HN 0.648 nan 8.370 nan 0.000 0.516 55 I N 3.026 123.602 120.570 0.011 0.000 2.315 55 I HA -0.224 3.946 4.170 0.000 0.000 0.248 55 I C 1.704 177.827 176.117 0.010 0.000 1.117 55 I CA 0.683 61.991 61.300 0.013 0.000 1.404 55 I CB 0.492 38.503 38.000 0.019 0.000 1.071 55 I HN 0.187 nan 8.210 nan 0.000 0.419 56 V N 1.855 121.773 119.914 0.006 0.000 2.255 56 V HA -0.345 3.775 4.120 0.000 0.000 0.247 56 V C 3.053 179.148 176.094 0.002 0.000 1.051 56 V CA 2.716 65.018 62.300 0.003 0.000 1.018 56 V CB -1.441 30.383 31.823 0.002 0.000 0.641 56 V HN 0.571 nan 8.190 nan 0.000 0.445 57 K N 0.042 120.443 120.400 0.002 0.000 2.032 57 K HA -0.284 4.036 4.320 0.000 0.000 0.209 57 K C 1.918 178.518 176.600 0.001 0.000 1.048 57 K CA 2.152 58.439 56.287 0.000 0.000 0.927 57 K CB -0.820 31.681 32.500 0.001 0.000 0.712 57 K HN 0.752 nan 8.250 nan 0.000 0.441 58 E N -0.069 120.133 120.200 0.004 0.000 2.051 58 E HA -0.051 4.300 4.350 0.000 0.000 0.189 58 E C 2.211 178.812 176.600 0.003 0.000 0.979 58 E CA 0.980 57.383 56.400 0.004 0.000 0.803 58 E CB -0.122 29.582 29.700 0.006 0.000 0.761 58 E HN 0.245 nan 8.360 nan 0.000 0.451 59 V N 1.693 121.609 119.914 0.005 0.000 2.358 59 V HA -0.212 3.908 4.120 0.000 0.000 0.246 59 V C 2.191 178.285 176.094 0.000 0.000 1.047 59 V CA 1.439 63.741 62.300 0.004 0.000 1.035 59 V CB -0.352 31.477 31.823 0.010 0.000 0.658 59 V HN 0.227 nan 8.190 nan 0.000 0.452 60 L N -0.356 120.867 121.223 -0.001 0.000 2.130 60 L HA 0.063 4.403 4.340 0.000 0.000 0.200 60 L C 2.978 179.845 176.870 -0.006 0.000 1.075 60 L CA 1.461 56.298 54.840 -0.004 0.000 0.768 60 L CB -1.121 40.935 42.059 -0.005 0.000 0.933 60 L HN 0.407 nan 8.230 nan 0.000 0.451 61 E N 0.982 121.179 120.200 -0.006 0.000 2.072 61 E HA -0.195 4.155 4.350 0.000 0.000 0.190 61 E C 1.845 178.442 176.600 -0.004 0.000 0.982 61 E CA 1.430 57.826 56.400 -0.007 0.000 0.803 61 E CB -0.455 29.241 29.700 -0.007 0.000 0.755 61 E HN 0.652 nan 8.360 nan 0.000 0.453 62 E N -1.734 118.464 120.200 -0.002 0.000 2.472 62 E HA 0.348 4.698 4.350 0.000 0.000 0.196 62 E C 1.199 177.798 176.600 -0.001 0.000 1.033 62 E CA 0.189 56.588 56.400 -0.001 0.000 0.886 62 E CB 0.876 30.576 29.700 -0.000 0.000 0.944 62 E HN 0.556 nan 8.360 nan 0.000 0.492 63 G N 0.685 109.484 108.800 -0.001 0.000 2.157 63 G HA2 -0.184 3.776 3.960 0.000 0.000 0.248 63 G HA3 -0.184 3.776 3.960 0.000 0.000 0.248 63 G C 0.372 175.271 174.900 -0.002 0.000 0.979 63 G CA -0.222 44.878 45.100 -0.001 0.000 0.650 63 G HN 0.656 nan 8.290 nan 0.000 0.529 64 G N -2.191 106.608 108.800 -0.002 0.000 2.361 64 G HA2 0.540 4.500 3.960 0.000 0.000 0.299 64 G HA3 0.540 4.500 3.960 0.000 0.000 0.299 64 G C -1.018 173.880 174.900 -0.003 0.000 1.544 64 G CA 0.115 45.212 45.100 -0.004 0.000 0.860 64 G HN 1.162 nan 8.290 nan 0.000 0.610 65 V N 2.239 122.149 119.914 -0.006 0.000 2.432 65 V HA 0.197 4.317 4.120 0.000 0.000 0.271 65 V C 1.356 177.446 176.094 -0.007 0.000 1.046 65 V CA -0.067 62.231 62.300 -0.002 0.000 0.945 65 V CB 1.289 33.112 31.823 0.001 0.000 0.992 65 V HN 0.841 nan 8.190 nan 0.000 0.471 66 D N 4.832 125.232 120.400 -0.000 0.000 2.230 66 D HA -0.251 4.389 4.640 0.000 0.000 0.189 66 D C 2.159 178.457 176.300 -0.004 0.000 1.006 66 D CA 2.397 56.397 54.000 0.000 0.000 0.853 66 D CB 0.159 40.964 40.800 0.008 0.000 0.959 66 D HN 0.702 nan 8.370 nan 0.000 0.449 67 K N 0.321 120.726 120.400 0.009 0.000 2.574 67 K HA -0.009 4.311 4.320 0.000 0.000 0.193 67 K C 2.110 178.684 176.600 -0.045 0.000 1.035 67 K CA 0.704 57.004 56.287 0.021 0.000 0.982 67 K CB -0.694 31.853 32.500 0.077 0.000 0.795 67 K HN 0.315 nan 8.250 nan 0.000 0.491 68 L N -1.295 119.881 121.223 -0.079 0.000 2.590 68 L HA 0.136 4.476 4.340 0.000 0.000 0.227 68 L C 2.010 178.808 176.870 -0.121 0.000 1.099 68 L CA 0.034 54.776 54.840 -0.164 0.000 0.872 68 L CB 0.300 42.278 42.059 -0.134 0.000 1.088 68 L HN 0.131 nan 8.230 nan 0.000 0.479 69 K N 1.503 121.863 120.400 -0.068 0.000 2.113 69 K HA -0.208 4.112 4.320 0.000 0.000 0.208 69 K C 1.666 178.239 176.600 -0.044 0.000 1.047 69 K CA 1.965 58.225 56.287 -0.044 0.000 0.928 69 K CB -0.264 32.221 32.500 -0.023 0.000 0.716 69 K HN 0.476 nan 8.250 nan 0.000 0.446 70 N N -0.177 118.492 118.700 -0.052 0.000 2.467 70 N HA -0.042 4.698 4.740 0.000 0.000 0.184 70 N C -0.368 175.119 175.510 -0.038 0.000 1.106 70 N CA 0.154 53.184 53.050 -0.034 0.000 0.892 70 N CB -0.037 38.440 38.487 -0.018 0.000 0.969 70 N HN 0.001 nan 8.380 nan 0.000 0.454 71 L N 1.326 122.504 121.223 -0.075 0.000 2.367 71 L HA 0.143 4.483 4.340 0.000 0.000 0.275 71 L C 0.713 177.586 176.870 0.004 0.000 1.129 71 L CA -0.410 54.392 54.840 -0.062 0.000 0.839 71 L CB 0.862 42.830 42.059 -0.153 0.000 1.133 71 L HN 0.334 nan 8.230 nan 0.000 0.453 72 D N -0.095 120.349 120.400 0.073 0.000 2.366 72 D HA -0.014 4.626 4.640 0.000 0.000 0.205 72 D C 0.160 176.606 176.300 0.243 0.000 1.022 72 D CA 0.248 54.339 54.000 0.151 0.000 0.868 72 D CB 0.423 41.347 40.800 0.207 0.000 0.953 72 D HN 0.444 nan 8.370 nan 0.000 0.514 73 H N -0.249 118.815 119.070 -0.010 0.000 2.689 73 H HA 0.536 5.092 4.556 0.000 0.000 0.346 73 H C -1.049 174.280 175.328 0.002 0.000 1.037 73 H CA -0.672 55.377 56.048 0.002 0.000 1.234 73 H CB 2.288 32.057 29.762 0.011 0.000 1.572 73 H HN -0.218 nan 8.280 nan 0.000 0.524 74 V N 3.734 123.683 119.914 0.058 0.000 2.483 74 V HA 0.152 4.272 4.120 0.000 0.000 0.297 74 V C 0.146 176.273 176.094 0.054 0.000 1.027 74 V CA -0.622 61.708 62.300 0.051 0.000 0.855 74 V CB 1.939 33.763 31.823 0.001 0.000 0.995 74 V HN 0.872 nan 8.190 nan 0.000 0.424 75 D N 2.075 122.537 120.400 0.102 0.000 2.277 75 D HA 0.069 4.709 4.640 0.000 0.000 0.209 75 D C 0.376 176.726 176.300 0.083 0.000 0.970 75 D CA 0.954 55.019 54.000 0.107 0.000 0.874 75 D CB 0.923 41.821 40.800 0.162 0.000 0.982 75 D HN 0.542 nan 8.370 nan 0.000 0.504 76 T N 1.304 115.887 114.554 0.048 0.000 3.050 76 T HA 0.354 4.704 4.350 0.000 0.000 0.310 76 T C -1.100 173.536 174.700 -0.106 0.000 0.978 76 T CA -0.546 61.525 62.100 -0.047 0.000 1.013 76 T CB 1.943 70.717 68.868 -0.156 0.000 1.000 76 T HN -0.121 nan 8.240 nan 0.000 0.447 77 L N 5.323 126.463 121.223 -0.137 0.000 2.325 77 L HA 0.815 5.155 4.340 0.000 0.000 0.281 77 L C -1.258 175.400 176.870 -0.355 0.000 1.004 77 L CA -0.520 54.175 54.840 -0.241 0.000 0.823 77 L CB 1.282 43.199 42.059 -0.237 0.000 1.236 77 L HN 0.427 nan 8.230 nan 0.000 0.415 78 V N 4.899 124.586 119.914 -0.379 0.000 2.407 78 V HA 0.396 4.516 4.120 0.000 0.000 0.291 78 V C -0.504 175.365 176.094 -0.375 0.000 1.018 78 V CA -0.639 61.468 62.300 -0.322 0.000 0.842 78 V CB 1.202 32.917 31.823 -0.179 0.000 0.996 78 V HN 0.645 nan 8.190 nan 0.000 0.426 79 H N 4.394 123.382 119.070 -0.137 0.000 2.761 79 H HA 0.468 5.024 4.556 0.000 0.000 0.284 79 H C 0.570 175.885 175.328 -0.021 0.000 1.105 79 H CA 0.157 56.165 56.048 -0.067 0.000 1.352 79 H CB 1.552 31.295 29.762 -0.032 0.000 1.423 79 H HN 0.751 nan 8.280 nan 0.000 0.464 80 A N 2.827 125.680 122.820 0.054 0.000 2.508 80 A HA 0.451 4.771 4.320 0.000 0.000 0.250 80 A C 1.401 179.005 177.584 0.034 0.000 1.208 80 A CA 0.209 52.267 52.037 0.035 0.000 0.960 80 A CB 0.368 19.367 19.000 -0.001 0.000 1.099 80 A HN 0.650 nan 8.150 nan 0.000 0.542 93 S N -0.670 115.068 115.700 0.064 0.000 2.645 93 S HA 0.506 4.977 4.470 0.000 0.000 0.266 93 S C 1.623 176.366 174.600 0.239 0.000 1.258 93 S CA -0.020 58.258 58.200 0.131 0.000 0.990 93 S CB 1.763 65.016 63.200 0.089 0.000 0.967 93 S HN 0.290 nan 8.310 nan 0.000 0.556 94 V N 1.132 121.169 119.914 0.205 0.000 2.453 94 V HA -0.212 3.908 4.120 0.000 0.000 0.252 94 V C 2.813 179.004 176.094 0.161 0.000 1.068 94 V CA 2.345 64.744 62.300 0.164 0.000 1.070 94 V CB -1.791 30.078 31.823 0.077 0.000 0.664 94 V HN 0.996 nan 8.190 nan 0.000 0.461 95 A N -0.920 122.005 122.820 0.176 0.000 2.014 95 A HA -0.179 4.141 4.320 0.000 0.000 0.218 95 A C 2.274 179.957 177.584 0.166 0.000 1.163 95 A CA 1.502 53.652 52.037 0.189 0.000 0.652 95 A CB -0.353 18.729 19.000 0.138 0.000 0.808 95 A HN 0.590 nan 8.150 nan 0.000 0.449 96 E N -1.163 119.110 120.200 0.122 0.000 2.072 96 E HA -0.204 4.146 4.350 0.000 0.000 0.191 96 E C 1.673 178.324 176.600 0.084 0.000 0.985 96 E CA 0.985 57.434 56.400 0.081 0.000 0.801 96 E CB -0.174 29.509 29.700 -0.029 0.000 0.750 96 E HN 0.791 nan 8.360 nan 0.000 0.452 97 W N 0.497 121.795 121.300 -0.003 0.000 2.317 97 W HA -0.243 4.417 4.660 0.000 0.000 0.318 97 W C 2.527 179.032 176.519 -0.023 0.000 1.227 97 W CA 1.413 58.721 57.345 -0.062 0.000 1.269 97 W CB -0.489 28.853 29.460 -0.197 0.000 1.155 97 W HN 0.281 nan 8.180 nan 0.000 0.484 98 H N -0.761 118.489 119.070 0.301 0.000 2.387 98 H HA -0.054 4.502 4.556 0.000 0.000 0.299 98 H C 2.162 177.568 175.328 0.130 0.000 1.090 98 H CA 1.738 57.894 56.048 0.180 0.000 1.332 98 H CB -1.089 28.746 29.762 0.121 0.000 1.386 98 H HN 0.192 nan 8.280 nan 0.000 0.516 99 A N 0.735 123.699 122.820 0.240 0.000 1.902 99 A HA -0.175 4.145 4.320 0.000 0.000 0.217 99 A C 2.142 179.751 177.584 0.042 0.000 1.181 99 A CA 1.341 53.446 52.037 0.113 0.000 0.623 99 A CB -0.535 18.510 19.000 0.075 0.000 0.818 99 A HN 0.457 nan 8.150 nan 0.000 0.443 100 H N -0.813 118.288 119.070 0.051 0.000 2.372 100 H HA 0.103 4.659 4.556 0.000 0.000 0.301 100 H C 2.063 177.414 175.328 0.039 0.000 1.065 100 H CA 1.375 57.432 56.048 0.015 0.000 1.364 100 H CB -0.016 29.716 29.762 -0.050 0.000 1.406 100 H HN 0.368 nan 8.280 nan 0.000 0.521 101 L N 0.430 121.783 121.223 0.218 0.000 2.109 101 L HA -0.151 4.190 4.340 0.000 0.000 0.207 101 L C 2.114 179.053 176.870 0.114 0.000 1.086 101 L CA 0.806 55.751 54.840 0.174 0.000 0.760 101 L CB -0.207 41.990 42.059 0.229 0.000 0.910 101 L HN 0.136 nan 8.230 nan 0.000 0.437 102 D N 0.106 120.578 120.400 0.121 0.000 2.087 102 D HA -0.204 4.436 4.640 0.000 0.000 0.192 102 D C 1.993 178.309 176.300 0.027 0.000 0.993 102 D CA 1.244 55.286 54.000 0.070 0.000 0.828 102 D CB -0.154 40.687 40.800 0.069 0.000 0.968 102 D HN 0.090 nan 8.370 nan 0.000 0.448 103 L N 0.767 121.995 121.223 0.008 0.000 2.109 103 L HA -0.004 4.336 4.340 0.000 0.000 0.207 103 L C 1.343 178.203 176.870 -0.016 0.000 1.086 103 L CA 1.570 56.398 54.840 -0.020 0.000 0.760 103 L CB -0.363 41.657 42.059 -0.065 0.000 0.910 103 L HN -0.077 nan 8.230 nan 0.000 0.437 104 N N -1.803 116.894 118.700 -0.005 0.000 2.392 104 N HA 0.065 4.805 4.740 0.000 0.000 0.177 104 N C 1.337 176.832 175.510 -0.024 0.000 1.066 104 N CA 1.020 54.069 53.050 -0.002 0.000 0.895 104 N CB 0.803 39.307 38.487 0.028 0.000 0.988 104 N HN 0.266 nan 8.380 nan 0.000 0.457 105 V N -0.011 119.890 119.914 -0.021 0.000 3.029 105 V HA 0.193 4.313 4.120 0.000 0.000 0.230 105 V C 1.902 177.955 176.094 -0.068 0.000 1.254 105 V CA 0.097 62.364 62.300 -0.055 0.000 1.276 105 V CB 0.221 32.032 31.823 -0.021 0.000 1.080 105 V HN -0.047 nan 8.190 nan 0.000 0.495 106 I N 0.284 120.837 120.570 -0.029 0.000 2.286 106 I HA -0.134 4.036 4.170 0.000 0.000 0.245 106 I C 2.393 178.481 176.117 -0.047 0.000 1.104 106 I CA 1.058 62.340 61.300 -0.031 0.000 1.397 106 I CB -0.411 37.589 38.000 0.001 0.000 1.072 106 I HN 0.116 nan 8.210 nan 0.000 0.417 107 V N 1.722 121.614 119.914 -0.036 0.000 2.287 107 V HA -0.178 3.942 4.120 0.000 0.000 0.248 107 V C -0.236 175.813 176.094 -0.075 0.000 1.053 107 V CA 2.323 64.604 62.300 -0.031 0.000 1.027 107 V CB -1.768 30.052 31.823 -0.005 0.000 0.646 107 V HN 0.295 nan 8.190 nan 0.000 0.447 108 P HA -0.116 nan 4.420 nan 0.000 0.217 108 P C 1.654 178.763 177.300 -0.319 0.000 1.150 108 P CA 1.964 64.798 63.100 -0.444 0.000 0.832 108 P CB -0.155 31.279 31.700 -0.445 0.000 0.787 109 A N -0.058 122.634 122.820 -0.214 0.000 1.898 109 A HA -0.191 4.129 4.320 0.000 0.000 0.216 109 A C 2.259 179.751 177.584 -0.153 0.000 1.181 109 A CA 1.511 53.422 52.037 -0.209 0.000 0.620 109 A CB -1.010 17.899 19.000 -0.151 0.000 0.819 109 A HN 0.052 nan 8.150 nan 0.000 0.442 110 E N -0.665 119.482 120.200 -0.089 0.000 2.112 110 E HA -0.078 4.272 4.350 0.000 0.000 0.190 110 E C 1.968 178.553 176.600 -0.025 0.000 0.979 110 E CA 0.631 57.004 56.400 -0.045 0.000 0.814 110 E CB -0.377 29.306 29.700 -0.027 0.000 0.762 110 E HN 0.442 nan 8.360 nan 0.000 0.460 111 L N 1.294 122.512 121.223 -0.007 0.000 2.012 111 L HA -0.144 4.196 4.340 0.000 0.000 0.210 111 L C 2.115 179.007 176.870 0.037 0.000 1.073 111 L CA 1.809 56.673 54.840 0.041 0.000 0.748 111 L CB -0.906 41.229 42.059 0.127 0.000 0.891 111 L HN -0.054 nan 8.230 nan 0.000 0.431 112 S N -0.507 115.196 115.700 0.005 0.000 2.382 112 S HA -0.204 4.266 4.470 0.000 0.000 0.228 112 S C 2.053 176.644 174.600 -0.015 0.000 1.027 112 S CA 1.364 59.537 58.200 -0.046 0.000 0.991 112 S CB -0.445 62.557 63.200 -0.331 0.000 0.823 112 S HN 0.488 nan 8.310 nan 0.000 0.469 113 R N 1.196 121.676 120.500 -0.034 0.000 2.090 113 R HA -0.026 4.314 4.340 0.000 0.000 0.228 113 R C 2.247 178.568 176.300 0.035 0.000 1.110 113 R CA 1.100 57.220 56.100 0.034 0.000 0.973 113 R CB -0.214 30.098 30.300 0.020 0.000 0.869 113 R HN 0.448 nan 8.270 nan 0.000 0.440 114 Q N 0.264 120.072 119.800 0.015 0.000 2.096 114 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 114 Q C 1.823 177.830 176.000 0.012 0.000 0.982 114 Q CA 1.450 57.260 55.803 0.011 0.000 0.850 114 Q CB 0.013 28.752 28.738 0.003 0.000 0.901 114 Q HN 0.373 nan 8.270 nan 0.000 0.422 115 L N 0.530 121.763 121.223 0.016 0.000 2.612 115 L HA -0.015 4.326 4.340 0.000 0.000 0.230 115 L C 1.639 178.528 176.870 0.031 0.000 1.140 115 L CA -0.379 54.466 54.840 0.008 0.000 0.896 115 L CB 0.010 42.067 42.059 -0.004 0.000 1.065 115 L HN 0.238 nan 8.230 nan 0.000 0.447 116 L N 1.313 122.571 121.223 0.057 0.000 2.042 116 L HA -0.109 4.231 4.340 0.000 0.000 0.210 116 L C -0.350 176.542 176.870 0.037 0.000 1.076 116 L CA 2.278 57.170 54.840 0.086 0.000 0.749 116 L CB -1.254 40.873 42.059 0.113 0.000 0.893 116 L HN 0.126 nan 8.230 nan 0.000 0.432 117 P HA -0.090 nan 4.420 nan 0.000 0.216 117 P C 1.566 178.845 177.300 -0.036 0.000 1.153 117 P CA 1.790 64.886 63.100 -0.007 0.000 0.844 117 P CB -0.128 31.571 31.700 -0.002 0.000 0.787 118 A N -0.536 122.266 122.820 -0.030 0.000 1.902 118 A HA -0.171 4.149 4.320 0.000 0.000 0.217 118 A C 2.193 179.729 177.584 -0.081 0.000 1.181 118 A CA 1.497 53.503 52.037 -0.053 0.000 0.623 118 A CB -1.715 17.272 19.000 -0.022 0.000 0.818 118 A HN 0.108 nan 8.150 nan 0.000 0.443 119 L N -0.990 120.214 121.223 -0.032 0.000 2.083 119 L HA -0.183 4.157 4.340 0.000 0.000 0.209 119 L C 2.872 179.711 176.870 -0.052 0.000 1.083 119 L CA 1.387 56.216 54.840 -0.019 0.000 0.752 119 L CB -0.428 41.658 42.059 0.045 0.000 0.899 119 L HN 0.344 nan 8.230 nan 0.000 0.433 120 R N -0.128 120.339 120.500 -0.055 0.000 2.066 120 R HA -0.119 4.221 4.340 0.000 0.000 0.232 120 R C 2.448 178.673 176.300 -0.125 0.000 1.131 120 R CA 1.322 57.380 56.100 -0.070 0.000 0.955 120 R CB -0.629 29.641 30.300 -0.050 0.000 0.851 120 R HN 0.345 nan 8.270 nan 0.000 0.432 121 A N 1.480 124.179 122.820 -0.202 0.000 1.908 121 A HA -0.135 4.185 4.320 0.000 0.000 0.218 121 A C 2.263 179.583 177.584 -0.441 0.000 1.181 121 A CA 1.889 53.716 52.037 -0.351 0.000 0.627 121 A CB -0.526 18.160 19.000 -0.524 0.000 0.818 121 A HN 0.413 nan 8.150 nan 0.000 0.445 122 A N -1.485 121.093 122.820 -0.403 0.000 2.238 122 A HA 0.386 4.706 4.320 0.000 0.000 0.208 122 A C 1.118 178.665 177.584 -0.062 0.000 1.177 122 A CA 0.898 52.827 52.037 -0.181 0.000 0.804 122 A CB -0.652 18.309 19.000 -0.065 0.000 0.823 122 A HN 0.898 nan 8.150 nan 0.000 0.482 123 S N -0.369 115.286 115.700 -0.075 0.000 3.447 123 S HA -0.123 4.347 4.470 0.000 0.000 0.371 123 S C 0.810 175.398 174.600 -0.020 0.000 0.951 123 S CA 0.357 58.532 58.200 -0.042 0.000 1.269 123 S CB -1.578 61.603 63.200 -0.031 0.000 0.919 123 S HN 1.212 nan 8.310 nan 0.000 0.516 124 G N -0.330 108.461 108.800 -0.015 0.000 2.557 124 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 124 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 124 G C -0.013 174.893 174.900 0.010 0.000 1.237 124 G CA -0.104 45.001 45.100 0.007 0.000 0.978 124 G HN 0.754 nan 8.290 nan 0.000 0.498 125 C N 0.032 119.339 119.300 0.011 0.000 2.382 125 C HA 0.695 5.155 4.460 0.000 0.000 0.327 125 C C -0.204 174.781 174.990 -0.009 0.000 1.250 125 C CA -0.506 58.515 59.018 0.005 0.000 1.707 125 C CB 0.208 27.944 27.740 -0.005 0.000 2.272 125 C HN 0.450 nan 8.230 nan 0.000 0.506 126 V N 7.580 127.502 119.914 0.015 0.000 2.384 126 V HA 0.503 4.623 4.120 0.000 0.000 0.287 126 V C -0.181 175.839 176.094 -0.124 0.000 1.020 126 V CA -0.211 62.053 62.300 -0.060 0.000 0.850 126 V CB 1.334 33.206 31.823 0.081 0.000 0.987 126 V HN 0.742 nan 8.190 nan 0.000 0.436 127 I N 5.192 125.630 120.570 -0.219 0.000 2.406 127 I HA 0.460 4.630 4.170 0.000 0.000 0.290 127 I C -1.115 174.881 176.117 -0.201 0.000 0.999 127 I CA -0.519 60.699 61.300 -0.136 0.000 1.124 127 I CB 1.559 39.518 38.000 -0.068 0.000 1.289 127 I HN 0.482 nan 8.210 nan 0.000 0.441 128 Y N 6.016 126.393 120.300 0.128 0.000 2.328 128 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 128 Y C 0.130 176.067 175.900 0.061 0.000 1.008 128 Y CA -0.975 57.197 58.100 0.118 0.000 1.129 128 Y CB 1.112 39.605 38.460 0.055 0.000 1.185 128 Y HN 0.267 nan 8.280 nan 0.000 0.476 129 I N 3.817 124.491 120.570 0.174 0.000 2.291 129 I HA 0.118 4.288 4.170 0.000 0.000 0.292 129 I C 0.278 176.446 176.117 0.086 0.000 1.064 129 I CA -0.433 60.929 61.300 0.103 0.000 1.269 129 I CB 0.090 38.129 38.000 0.066 0.000 1.418 129 I HN 0.710 nan 8.210 nan 0.000 0.485 141 N N 0.572 119.192 118.700 -0.134 0.000 2.132 141 N HA -0.148 4.592 4.740 0.000 0.000 0.191 141 N C 2.227 177.709 175.510 -0.046 0.000 1.015 141 N CA 1.927 54.924 53.050 -0.089 0.000 0.864 141 N CB -0.000 38.444 38.487 -0.070 0.000 1.006 141 N HN 0.540 nan 8.380 nan 0.000 0.430 142 T N 0.922 115.428 114.554 -0.080 0.000 2.821 142 T HA 0.107 4.457 4.350 0.000 0.000 0.267 142 T C 1.984 176.579 174.700 -0.176 0.000 1.046 142 T CA 0.422 62.501 62.100 -0.034 0.000 1.139 142 T CB 0.006 68.910 68.868 0.060 0.000 0.871 142 T HN 0.143 nan 8.240 nan 0.000 0.454 143 I N -0.389 119.879 120.570 -0.502 0.000 2.353 143 I HA -0.065 4.105 4.170 0.000 0.000 0.248 143 I C 2.078 177.941 176.117 -0.423 0.000 1.119 143 I CA 1.082 61.836 61.300 -0.910 0.000 1.417 143 I CB -0.343 36.948 38.000 -1.182 0.000 1.078 143 I HN 0.299 nan 8.210 nan 0.000 0.421 144 Y N 1.841 121.914 120.300 -0.378 0.000 2.133 144 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 144 Y C 2.606 178.454 175.900 -0.086 0.000 1.134 144 Y CA 1.625 59.586 58.100 -0.232 0.000 1.133 144 Y CB -0.266 38.084 38.460 -0.184 0.000 0.987 144 Y HN 0.085 nan 8.280 nan 0.000 0.502 145 A N 0.576 123.482 122.820 0.143 0.000 1.908 145 A HA -0.167 4.153 4.320 0.000 0.000 0.218 145 A C 2.379 180.046 177.584 0.139 0.000 1.181 145 A CA 2.053 54.188 52.037 0.162 0.000 0.627 145 A CB -1.547 17.538 19.000 0.140 0.000 0.818 145 A HN 0.625 nan 8.150 nan 0.000 0.445 146 A N 0.077 122.940 122.820 0.072 0.000 1.930 146 A HA -0.058 4.263 4.320 0.000 0.000 0.217 146 A C 2.492 180.145 177.584 0.116 0.000 1.175 146 A CA 2.306 54.426 52.037 0.138 0.000 0.627 146 A CB -0.786 18.412 19.000 0.329 0.000 0.815 146 A HN 0.947 nan 8.150 nan 0.000 0.443 147 S N 0.258 115.972 115.700 0.023 0.000 2.425 147 S HA -0.125 4.345 4.470 0.000 0.000 0.225 147 S C 1.909 176.472 174.600 -0.061 0.000 1.024 147 S CA 1.117 59.317 58.200 0.000 0.000 0.951 147 S CB -0.334 62.866 63.200 -0.000 0.000 0.796 147 S HN 0.704 nan 8.310 nan 0.000 0.498 148 K N 1.344 121.654 120.400 -0.151 0.000 2.044 148 K HA -0.256 4.064 4.320 0.000 0.000 0.210 148 K C 1.896 178.411 176.600 -0.141 0.000 1.049 148 K CA 2.065 58.230 56.287 -0.203 0.000 0.927 148 K CB -0.604 31.697 32.500 -0.331 0.000 0.713 148 K HN 0.472 nan 8.250 nan 0.000 0.443 149 H N 0.150 119.175 119.070 -0.074 0.000 2.353 149 H HA 0.031 4.587 4.556 0.000 0.000 0.300 149 H C 2.108 177.409 175.328 -0.045 0.000 1.090 149 H CA 1.764 57.786 56.048 -0.043 0.000 1.327 149 H CB -0.326 29.427 29.762 -0.015 0.000 1.383 149 H HN 0.473 nan 8.280 nan 0.000 0.508 150 A N 0.723 123.591 122.820 0.081 0.000 1.883 150 A HA -0.183 4.137 4.320 0.000 0.000 0.217 150 A C 2.312 179.861 177.584 -0.058 0.000 1.186 150 A CA 1.744 53.792 52.037 0.019 0.000 0.624 150 A CB -0.891 18.128 19.000 0.032 0.000 0.822 150 A HN 0.359 nan 8.150 nan 0.000 0.444 151 L N -0.454 120.713 121.223 -0.093 0.000 2.012 151 L HA -0.144 4.196 4.340 0.000 0.000 0.210 151 L C 2.441 179.177 176.870 -0.224 0.000 1.073 151 L CA 2.583 57.312 54.840 -0.184 0.000 0.748 151 L CB -0.508 41.459 42.059 -0.152 0.000 0.891 151 L HN 0.410 nan 8.230 nan 0.000 0.431 152 R N -0.155 120.255 120.500 -0.151 0.000 2.092 152 R HA -0.011 4.329 4.340 0.000 0.000 0.231 152 R C 2.172 178.417 176.300 -0.091 0.000 1.119 152 R CA 1.561 57.586 56.100 -0.125 0.000 0.970 152 R CB -1.298 28.931 30.300 -0.118 0.000 0.864 152 R HN 0.436 nan 8.270 nan 0.000 0.440 153 G N 0.952 109.716 108.800 -0.060 0.000 2.418 153 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 153 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 153 G C 1.311 176.177 174.900 -0.057 0.000 1.158 153 G CA 0.890 45.971 45.100 -0.031 0.000 0.771 153 G HN 0.370 nan 8.290 nan 0.000 0.545 154 L N 1.501 122.656 121.223 -0.115 0.000 2.013 154 L HA 0.014 4.354 4.340 0.000 0.000 0.212 154 L C 3.019 179.798 176.870 -0.152 0.000 1.073 154 L CA 2.498 57.243 54.840 -0.157 0.000 0.753 154 L CB -0.831 41.063 42.059 -0.275 0.000 0.890 154 L HN 0.240 nan 8.230 nan 0.000 0.432 155 A N -0.801 121.855 122.820 -0.272 0.000 1.877 155 A HA -0.206 4.114 4.320 0.000 0.000 0.216 155 A C 2.016 179.646 177.584 0.077 0.000 1.186 155 A CA 1.816 53.759 52.037 -0.156 0.000 0.620 155 A CB -0.952 17.931 19.000 -0.195 0.000 0.822 155 A HN 0.566 nan 8.150 nan 0.000 0.443 156 D N 0.093 120.507 120.400 0.023 0.000 2.144 156 D HA -0.058 4.582 4.640 0.000 0.000 0.199 156 D C 2.135 178.464 176.300 0.047 0.000 0.984 156 D CA 1.557 55.580 54.000 0.038 0.000 0.834 156 D CB -0.362 40.447 40.800 0.015 0.000 0.955 156 D HN 0.444 nan 8.370 nan 0.000 0.465 157 A N 0.156 123.008 122.820 0.053 0.000 1.930 157 A HA -0.083 4.237 4.320 0.000 0.000 0.215 157 A C 2.009 179.661 177.584 0.114 0.000 1.176 157 A CA 0.457 52.531 52.037 0.063 0.000 0.632 157 A CB -0.800 18.232 19.000 0.053 0.000 0.819 157 A HN 0.182 nan 8.150 nan 0.000 0.445 158 F N 1.048 120.997 119.950 -0.002 0.000 2.126 158 F HA -0.190 4.337 4.527 0.000 0.000 0.299 158 F C 2.325 178.155 175.800 0.049 0.000 1.096 158 F CA 1.998 60.019 58.000 0.035 0.000 1.255 158 F CB -0.317 38.727 39.000 0.074 0.000 0.997 158 F HN 0.248 nan 8.300 nan 0.000 0.479 159 R N 0.596 121.091 120.500 -0.009 0.000 2.083 159 R HA -0.208 4.132 4.340 0.000 0.000 0.237 159 R C 2.269 178.496 176.300 -0.121 0.000 1.137 159 R CA 2.058 58.103 56.100 -0.092 0.000 0.951 159 R CB -0.295 30.017 30.300 0.020 0.000 0.851 159 R HN 0.253 nan 8.270 nan 0.000 0.434 160 K N 0.381 120.746 120.400 -0.059 0.000 2.009 160 K HA -0.180 4.140 4.320 0.000 0.000 0.210 160 K C 2.112 178.662 176.600 -0.083 0.000 1.049 160 K CA 2.162 58.418 56.287 -0.052 0.000 0.929 160 K CB -0.141 32.348 32.500 -0.019 0.000 0.714 160 K HN 0.348 nan 8.250 nan 0.000 0.440 161 E N 0.324 120.466 120.200 -0.098 0.000 2.118 161 E HA -0.177 4.173 4.350 0.000 0.000 0.195 161 E C 1.198 177.699 176.600 -0.164 0.000 0.992 161 E CA 0.943 57.281 56.400 -0.103 0.000 0.804 161 E CB 0.160 29.825 29.700 -0.059 0.000 0.741 161 E HN 0.254 nan 8.360 nan 0.000 0.458 162 E N -0.906 119.123 120.200 -0.284 0.000 2.538 162 E HA 0.153 4.503 4.350 0.000 0.000 0.207 162 E C 1.228 177.712 176.600 -0.194 0.000 1.002 162 E CA 0.083 56.310 56.400 -0.288 0.000 0.952 162 E CB 0.917 30.305 29.700 -0.520 0.000 1.031 162 E HN 0.155 nan 8.360 nan 0.000 0.476 163 A N 1.187 123.919 122.820 -0.147 0.000 2.015 163 A HA -0.137 4.183 4.320 0.000 0.000 0.219 163 A C 1.808 179.348 177.584 -0.074 0.000 1.163 163 A CA 1.180 53.158 52.037 -0.098 0.000 0.646 163 A CB -0.518 18.440 19.000 -0.071 0.000 0.806 163 A HN 0.214 nan 8.150 nan 0.000 0.448 164 N N -0.058 118.601 118.700 -0.069 0.000 2.463 164 N HA -0.035 4.705 4.740 0.000 0.000 0.181 164 N C 0.050 175.530 175.510 -0.051 0.000 1.078 164 N CA 0.251 53.270 53.050 -0.051 0.000 0.902 164 N CB 0.067 38.529 38.487 -0.042 0.000 0.970 164 N HN 0.356 nan 8.380 nan 0.000 0.451 165 N N 0.219 118.880 118.700 -0.065 0.000 2.279 165 N HA 0.114 4.854 4.740 0.000 0.000 0.226 165 N C 0.746 176.221 175.510 -0.059 0.000 1.126 165 N CA 0.183 53.199 53.050 -0.058 0.000 0.846 165 N CB 0.791 39.242 38.487 -0.061 0.000 1.050 165 N HN 0.177 nan 8.380 nan 0.000 0.502 166 G N 0.787 109.552 108.800 -0.058 0.000 2.155 166 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 166 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 166 G C 0.033 174.902 174.900 -0.053 0.000 0.983 166 G CA -0.084 44.986 45.100 -0.050 0.000 0.676 166 G HN 0.392 nan 8.290 nan 0.000 0.528 167 I N 0.579 121.105 120.570 -0.073 0.000 2.342 167 I HA 0.391 4.561 4.170 0.000 0.000 0.291 167 I C 0.972 177.048 176.117 -0.067 0.000 1.010 167 I CA -0.638 60.621 61.300 -0.068 0.000 1.308 167 I CB 0.948 38.891 38.000 -0.095 0.000 1.400 167 I HN 0.034 nan 8.210 nan 0.000 0.488 168 R N 4.540 125.023 120.500 -0.029 0.000 2.486 168 R HA 0.754 5.094 4.340 0.000 0.000 0.286 168 R C -1.192 175.124 176.300 0.026 0.000 0.999 168 R CA -0.686 55.405 56.100 -0.014 0.000 0.993 168 R CB 2.018 32.309 30.300 -0.014 0.000 1.084 168 R HN 0.341 nan 8.270 nan 0.000 0.487 169 V N 1.066 121.010 119.914 0.051 0.000 2.686 169 V HA 0.458 4.578 4.120 0.000 0.000 0.306 169 V C -0.892 175.280 176.094 0.130 0.000 1.065 169 V CA -0.616 61.768 62.300 0.140 0.000 0.894 169 V CB 1.953 33.907 31.823 0.220 0.000 1.004 169 V HN 0.843 nan 8.190 nan 0.000 0.424 170 S N 3.173 118.964 115.700 0.151 0.000 2.540 170 S HA 0.856 5.326 4.470 0.000 0.000 0.275 170 S C -0.569 174.138 174.600 0.178 0.000 1.123 170 S CA -0.104 58.170 58.200 0.123 0.000 0.907 170 S CB 2.244 65.481 63.200 0.061 0.000 1.081 170 S HN 1.054 nan 8.310 nan 0.000 0.476 171 T N 0.516 115.162 114.554 0.153 0.000 2.863 171 T HA 0.719 5.069 4.350 0.000 0.000 0.285 171 T C -0.831 173.931 174.700 0.104 0.000 1.009 171 T CA -0.727 61.468 62.100 0.159 0.000 0.989 171 T CB 1.321 70.261 68.868 0.120 0.000 1.004 171 T HN 0.506 nan 8.240 nan 0.000 0.455 172 V N 3.022 122.994 119.914 0.096 0.000 2.347 172 V HA 0.476 4.596 4.120 0.000 0.000 0.280 172 V C -0.115 176.010 176.094 0.051 0.000 1.021 172 V CA -0.684 61.658 62.300 0.071 0.000 0.847 172 V CB 1.419 33.281 31.823 0.066 0.000 0.990 172 V HN 1.094 nan 8.190 nan 0.000 0.444 173 S N 7.746 123.467 115.700 0.035 0.000 2.532 173 S HA 0.482 4.952 4.470 0.000 0.000 0.318 173 S C -2.466 172.144 174.600 0.016 0.000 1.083 173 S CA -1.078 57.129 58.200 0.011 0.000 1.131 173 S CB 1.260 64.455 63.200 -0.009 0.000 0.973 173 S HN 0.512 nan 8.310 nan 0.000 0.468 174 P HA 0.578 nan 4.420 nan 0.000 0.282 174 P C 0.478 177.804 177.300 0.045 0.000 1.286 174 P CA -0.137 62.985 63.100 0.036 0.000 0.777 174 P CB 0.535 32.264 31.700 0.049 0.000 1.184 200 E N 6.646 126.848 120.200 0.003 0.000 2.493 200 E HA 0.015 4.365 4.350 0.000 0.000 0.255 200 E C -1.649 174.952 176.600 0.002 0.000 0.999 200 E CA -1.041 55.360 56.400 0.001 0.000 0.934 200 E CB 0.770 30.470 29.700 0.000 0.000 0.940 200 E HN 0.266 nan 8.360 nan 0.000 0.473 201 P HA -0.246 nan 4.420 nan 0.000 0.218 201 P C 1.183 178.482 177.300 -0.001 0.000 1.150 201 P CA 2.408 65.506 63.100 -0.003 0.000 0.841 201 P CB 0.232 31.925 31.700 -0.012 0.000 0.784 202 K N -0.035 120.365 120.400 -0.000 0.000 2.365 202 K HA -0.125 4.195 4.320 0.000 0.000 0.199 202 K C 1.882 178.487 176.600 0.007 0.000 1.045 202 K CA 1.218 57.507 56.287 0.003 0.000 0.962 202 K CB -1.009 31.492 32.500 0.003 0.000 0.759 202 K HN 0.154 nan 8.250 nan 0.000 0.469 203 E N 0.306 120.510 120.200 0.006 0.000 2.107 203 E HA -0.024 4.326 4.350 0.000 0.000 0.191 203 E C 1.970 178.580 176.600 0.015 0.000 0.982 203 E CA 0.662 57.067 56.400 0.007 0.000 0.809 203 E CB -0.028 29.674 29.700 0.003 0.000 0.756 203 E HN 0.493 nan 8.360 nan 0.000 0.459 204 I N 1.048 121.627 120.570 0.016 0.000 2.226 204 I HA -0.198 3.972 4.170 0.000 0.000 0.245 204 I C 2.357 178.490 176.117 0.026 0.000 1.100 204 I CA 1.051 62.365 61.300 0.022 0.000 1.374 204 I CB -1.458 36.552 38.000 0.017 0.000 1.057 204 I HN -0.063 nan 8.210 nan 0.000 0.413 205 A N 1.116 123.946 122.820 0.017 0.000 1.902 205 A HA -0.203 4.117 4.320 0.000 0.000 0.217 205 A C 2.120 179.725 177.584 0.034 0.000 1.181 205 A CA 1.704 53.750 52.037 0.016 0.000 0.623 205 A CB -0.662 18.343 19.000 0.007 0.000 0.818 205 A HN 0.400 nan 8.150 nan 0.000 0.443 206 N N 0.564 119.287 118.700 0.037 0.000 2.069 206 N HA -0.138 4.602 4.740 0.000 0.000 0.191 206 N C 1.932 177.500 175.510 0.096 0.000 1.031 206 N CA 1.650 54.733 53.050 0.055 0.000 0.852 206 N CB -0.657 37.848 38.487 0.031 0.000 1.018 206 N HN 0.460 nan 8.380 nan 0.000 0.423 207 A N 1.086 123.957 122.820 0.084 0.000 1.917 207 A HA -0.123 4.197 4.320 0.000 0.000 0.219 207 A C 2.373 180.055 177.584 0.165 0.000 1.182 207 A CA 1.180 53.296 52.037 0.133 0.000 0.633 207 A CB -0.755 18.297 19.000 0.086 0.000 0.819 207 A HN 0.244 nan 8.150 nan 0.000 0.448 208 I N -1.176 119.449 120.570 0.091 0.000 2.252 208 I HA -0.213 3.957 4.170 0.000 0.000 0.245 208 I C 2.615 178.763 176.117 0.053 0.000 1.102 208 I CA 1.526 62.858 61.300 0.054 0.000 1.385 208 I CB -0.188 37.819 38.000 0.012 0.000 1.064 208 I HN 0.290 nan 8.210 nan 0.000 0.414 209 R N 1.213 121.757 120.500 0.073 0.000 2.091 209 R HA -0.251 4.089 4.340 0.000 0.000 0.238 209 R C 2.177 178.537 176.300 0.101 0.000 1.136 209 R CA 1.864 58.012 56.100 0.079 0.000 0.959 209 R CB -1.167 29.183 30.300 0.084 0.000 0.856 209 R HN 0.348 nan 8.270 nan 0.000 0.437 210 F N -0.085 119.874 119.950 0.015 0.000 2.171 210 F HA -0.090 4.437 4.527 0.000 0.000 0.300 210 F C 1.744 177.555 175.800 0.018 0.000 1.090 210 F CA 1.360 59.370 58.000 0.016 0.000 1.293 210 F CB -0.279 38.729 39.000 0.013 0.000 1.013 210 F HN -0.098 nan 8.300 nan 0.000 0.486 211 V N 2.084 121.909 119.914 -0.147 0.000 2.358 211 V HA -0.265 3.855 4.120 0.000 0.000 0.246 211 V C 2.528 178.510 176.094 -0.187 0.000 1.047 211 V CA 1.945 64.104 62.300 -0.234 0.000 1.035 211 V CB -0.764 31.023 31.823 -0.059 0.000 0.658 211 V HN 0.575 nan 8.190 nan 0.000 0.452 212 I N -1.968 118.548 120.570 -0.090 0.000 2.928 212 I HA -0.030 4.140 4.170 0.000 0.000 0.266 212 I C 1.066 177.152 176.117 -0.051 0.000 1.234 212 I CA 1.516 62.790 61.300 -0.043 0.000 1.483 212 I CB -0.383 37.627 38.000 0.017 0.000 1.097 212 I HN 0.180 nan 8.210 nan 0.000 0.455 213 D N 2.446 122.795 120.400 -0.085 0.000 2.388 213 D HA 0.365 5.005 4.640 0.000 0.000 0.221 213 D C 0.896 177.125 176.300 -0.119 0.000 1.133 213 D CA 0.063 54.024 54.000 -0.066 0.000 0.831 213 D CB 0.641 41.432 40.800 -0.014 0.000 0.962 213 D HN 0.425 nan 8.370 nan 0.000 0.502 214 A N 0.369 123.069 122.820 -0.200 0.000 2.466 214 A HA 0.492 4.812 4.320 0.000 0.000 0.238 214 A C 1.258 178.780 177.584 -0.103 0.000 1.074 214 A CA 0.182 52.093 52.037 -0.210 0.000 0.774 214 A CB 0.210 19.058 19.000 -0.252 0.000 1.015 214 A HN 0.189 nan 8.150 nan 0.000 0.498 215 G N -0.676 108.081 108.800 -0.072 0.000 2.750 215 G HA2 0.401 4.361 3.960 0.000 0.000 0.250 215 G HA3 0.401 4.361 3.960 0.000 0.000 0.250 215 G C 0.985 175.864 174.900 -0.035 0.000 1.230 215 G CA 0.541 45.618 45.100 -0.038 0.000 0.883 215 G HN 1.198 nan 8.290 nan 0.000 0.573 216 E N -1.468 118.718 120.200 -0.023 0.000 2.150 216 E HA -0.118 4.232 4.350 0.000 0.000 0.193 216 E C 2.419 179.008 176.600 -0.019 0.000 0.985 216 E CA 2.019 58.407 56.400 -0.019 0.000 0.814 216 E CB -0.828 28.864 29.700 -0.013 0.000 0.752 216 E HN 0.870 nan 8.360 nan 0.000 0.466 217 T N -2.517 112.027 114.554 -0.016 0.000 3.144 217 T HA 0.253 4.603 4.350 0.000 0.000 0.249 217 T C 0.398 175.089 174.700 -0.016 0.000 1.089 217 T CA 0.551 62.643 62.100 -0.014 0.000 0.989 217 T CB 0.026 68.890 68.868 -0.008 0.000 0.992 217 T HN 0.194 nan 8.240 nan 0.000 0.540 218 T N 2.456 116.995 114.554 -0.025 0.000 2.916 218 T HA 0.548 4.898 4.350 0.000 0.000 0.298 218 T C -1.176 173.496 174.700 -0.047 0.000 1.031 218 T CA -1.029 61.053 62.100 -0.029 0.000 0.993 218 T CB 2.163 71.013 68.868 -0.029 0.000 1.045 218 T HN 0.543 nan 8.240 nan 0.000 0.454 219 Q N 1.907 121.683 119.800 -0.040 0.000 2.365 219 Q HA 0.659 4.999 4.340 0.000 0.000 0.269 219 Q C -1.164 174.809 176.000 -0.046 0.000 1.061 219 Q CA -1.203 54.569 55.803 -0.052 0.000 0.816 219 Q CB 1.548 30.266 28.738 -0.033 0.000 1.325 219 Q HN 0.416 nan 8.270 nan 0.000 0.446 220 I N 3.726 124.250 120.570 -0.076 0.000 2.291 220 I HA 0.071 4.241 4.170 0.000 0.000 0.292 220 I C 1.298 177.422 176.117 0.011 0.000 1.064 220 I CA -0.243 61.038 61.300 -0.033 0.000 1.269 220 I CB 0.514 38.452 38.000 -0.103 0.000 1.418 220 I HN 0.987 nan 8.210 nan 0.000 0.485 221 T N 2.471 117.046 114.554 0.035 0.000 2.978 221 T HA 0.015 4.365 4.350 0.000 0.000 0.262 221 T C 0.746 175.486 174.700 0.067 0.000 1.063 221 T CA 0.323 62.452 62.100 0.048 0.000 1.140 221 T CB 0.008 68.901 68.868 0.041 0.000 0.886 221 T HN 0.497 nan 8.240 nan 0.000 0.470 222 N N -0.537 118.206 118.700 0.071 0.000 2.367 222 N HA 0.483 5.223 4.740 0.000 0.000 0.278 222 N C -2.205 173.358 175.510 0.089 0.000 1.117 222 N CA -0.692 52.402 53.050 0.074 0.000 0.867 222 N CB 2.410 40.930 38.487 0.054 0.000 1.649 222 N HN -0.004 nan 8.380 nan 0.000 0.479 223 V N 2.161 122.128 119.914 0.089 0.000 2.483 223 V HA 0.423 4.543 4.120 0.000 0.000 0.297 223 V C -1.048 175.078 176.094 0.053 0.000 1.027 223 V CA -0.828 61.524 62.300 0.086 0.000 0.855 223 V CB 1.677 33.570 31.823 0.117 0.000 0.995 223 V HN 0.662 nan 8.190 nan 0.000 0.424 224 D N 3.923 124.345 120.400 0.036 0.000 2.274 224 D HA 0.495 5.135 4.640 0.000 0.000 0.239 224 D C -0.569 175.742 176.300 0.017 0.000 1.104 224 D CA 0.003 54.016 54.000 0.023 0.000 0.840 224 D CB 2.416 43.227 40.800 0.017 0.000 1.100 224 D HN 0.236 nan 8.370 nan 0.000 0.477 225 V N 3.206 123.131 119.914 0.019 0.000 2.604 225 V HA 0.558 4.678 4.120 0.000 0.000 0.305 225 V C 0.024 176.128 176.094 0.016 0.000 1.043 225 V CA -0.694 61.614 62.300 0.014 0.000 0.888 225 V CB 2.129 33.962 31.823 0.018 0.000 0.995 225 V HN 0.412 nan 8.190 nan 0.000 0.429 226 R N 2.874 123.380 120.500 0.011 0.000 2.774 226 R HA 0.742 5.082 4.340 0.000 0.000 0.272 226 R C -2.591 173.714 176.300 0.008 0.000 1.000 226 R CA -1.260 54.847 56.100 0.013 0.000 0.906 226 R CB 1.303 31.610 30.300 0.012 0.000 1.227 226 R HN 0.565 nan 8.270 nan 0.000 0.468 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.103 63.100 0.004 0.000 0.800 227 P CB 0.000 31.703 31.700 0.004 0.000 0.726