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_D DATA FIRST_RESID 4 DATA SEQUENCE KIAVVTGATG GMGIEIVKDL SRDHIVYALG RNPEHLAALA EIEGVEPIES DATA SEQUENCE DIVKEVLEEG GVDKLKNLDH VDTLVHAAXX XXXXXXXXXS VAEWHAHLDL DATA SEQUENCE NVIVPAELSR QLLPALRAAS GCVIYINXXX XXXXXXXNTI 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 0.000 176.672 176.600 0.119 0.000 0.988 4 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 4 K CB 0.000 32.241 32.500 -0.431 0.000 1.064 5 I N 1.561 122.275 120.570 0.240 0.000 2.562 5 I HA 0.668 4.838 4.170 0.000 0.000 0.301 5 I C -0.411 175.877 176.117 0.284 0.000 1.003 5 I CA -0.278 61.150 61.300 0.213 0.000 1.127 5 I CB 1.993 39.989 38.000 -0.007 0.000 1.304 5 I HN 0.761 nan 8.210 nan 0.000 0.446 6 A N 4.754 127.711 122.820 0.228 0.000 2.515 6 A HA 0.901 5.221 4.320 0.000 0.000 0.298 6 A C -1.633 176.004 177.584 0.088 0.000 1.059 6 A CA -0.574 51.509 52.037 0.077 0.000 0.698 6 A CB 1.700 20.622 19.000 -0.130 0.000 1.289 6 A HN 0.371 nan 8.150 nan 0.000 0.404 7 V N 1.323 121.228 119.914 -0.015 0.000 2.588 7 V HA 0.643 4.763 4.120 0.000 0.000 0.304 7 V C -0.802 175.229 176.094 -0.105 0.000 1.042 7 V CA -0.521 61.764 62.300 -0.025 0.000 0.877 7 V CB 1.746 33.522 31.823 -0.079 0.000 0.996 7 V HN 0.758 nan 8.190 nan 0.000 0.425 8 V N 3.427 123.294 119.914 -0.079 0.000 2.525 8 V HA 0.554 4.674 4.120 0.000 0.000 0.299 8 V C 0.237 176.283 176.094 -0.079 0.000 1.034 8 V CA -0.467 61.770 62.300 -0.105 0.000 0.863 8 V CB 2.304 34.079 31.823 -0.080 0.000 0.999 8 V HN 1.027 nan 8.190 nan 0.000 0.423 9 T N 0.477 114.974 114.554 -0.095 0.000 2.902 9 T HA 0.594 4.944 4.350 0.000 0.000 0.280 9 T C 1.068 175.754 174.700 -0.024 0.000 0.992 9 T CA 0.232 62.307 62.100 -0.041 0.000 1.015 9 T CB 1.472 70.332 68.868 -0.014 0.000 1.044 9 T HN 2.027 nan 8.240 nan 0.000 0.520 10 G N 0.170 108.964 108.800 -0.010 0.000 2.341 10 G HA2 -0.103 3.857 3.960 0.000 0.000 0.292 10 G HA3 -0.103 3.857 3.960 0.000 0.000 0.292 10 G C 0.926 175.807 174.900 -0.030 0.000 1.021 10 G CA 0.267 45.358 45.100 -0.015 0.000 0.905 10 G HN 1.498 nan 8.290 nan 0.000 0.508 11 A N -0.612 122.191 122.820 -0.029 0.000 2.168 11 A HA 0.263 4.583 4.320 0.000 0.000 0.215 11 A C 2.405 179.959 177.584 -0.050 0.000 1.152 11 A CA 2.319 54.333 52.037 -0.038 0.000 0.716 11 A CB -0.268 18.715 19.000 -0.028 0.000 0.794 11 A HN 1.517 nan 8.150 nan 0.000 0.465 12 T N -3.576 110.950 114.554 -0.046 0.000 3.069 12 T HA 0.395 4.745 4.350 0.000 0.000 0.252 12 T C 0.916 175.516 174.700 -0.167 0.000 1.053 12 T CA 0.429 62.479 62.100 -0.083 0.000 0.964 12 T CB -0.001 68.882 68.868 0.026 0.000 1.005 12 T HN 0.345 nan 8.240 nan 0.000 0.532 13 G N 0.088 108.823 108.800 -0.108 0.000 2.562 13 G HA2 0.473 4.433 3.960 0.000 0.000 0.275 13 G HA3 0.473 4.433 3.960 0.000 0.000 0.275 13 G C 1.189 176.010 174.900 -0.132 0.000 1.196 13 G CA -0.351 44.684 45.100 -0.109 0.000 0.908 13 G HN 0.237 nan 8.290 nan 0.000 0.524 14 G N 0.025 108.757 108.800 -0.114 0.000 2.556 14 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 14 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 14 G C 1.771 176.625 174.900 -0.076 0.000 1.156 14 G CA 1.401 46.443 45.100 -0.098 0.000 0.766 14 G HN 0.509 nan 8.290 nan 0.000 0.583 15 M N 0.477 120.042 119.600 -0.059 0.000 2.200 15 M HA 0.065 4.545 4.480 0.000 0.000 0.265 15 M C 2.898 179.168 176.300 -0.050 0.000 1.066 15 M CA 1.239 56.512 55.300 -0.045 0.000 1.127 15 M CB -0.378 32.203 32.600 -0.033 0.000 1.379 15 M HN 0.300 nan 8.290 nan 0.000 0.420 16 G N 0.844 109.609 108.800 -0.059 0.000 2.433 16 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 16 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 16 G C 1.449 176.312 174.900 -0.062 0.000 1.186 16 G CA 0.773 45.838 45.100 -0.058 0.000 0.779 16 G HN 0.355 nan 8.290 nan 0.000 0.543 17 I N 0.747 121.269 120.570 -0.080 0.000 2.113 17 I HA -0.219 3.951 4.170 0.000 0.000 0.242 17 I C 2.837 178.924 176.117 -0.050 0.000 1.064 17 I CA 1.522 62.778 61.300 -0.074 0.000 1.320 17 I CB -0.129 37.804 38.000 -0.112 0.000 1.028 17 I HN 0.133 nan 8.210 nan 0.000 0.406 18 E N 0.506 120.677 120.200 -0.047 0.000 2.110 18 E HA -0.185 4.165 4.350 0.000 0.000 0.193 18 E C 2.272 178.854 176.600 -0.030 0.000 0.988 18 E CA 1.305 57.686 56.400 -0.032 0.000 0.804 18 E CB -0.339 29.344 29.700 -0.028 0.000 0.745 18 E HN 0.553 nan 8.360 nan 0.000 0.458 19 I N 0.598 121.146 120.570 -0.038 0.000 2.226 19 I HA -0.249 3.921 4.170 0.000 0.000 0.245 19 I C 2.417 178.503 176.117 -0.052 0.000 1.100 19 I CA 0.798 62.071 61.300 -0.045 0.000 1.374 19 I CB -0.199 37.769 38.000 -0.053 0.000 1.057 19 I HN -0.073 nan 8.210 nan 0.000 0.413 20 V N 0.705 120.589 119.914 -0.050 0.000 2.358 20 V HA -0.274 3.846 4.120 0.000 0.000 0.246 20 V C 2.390 178.465 176.094 -0.032 0.000 1.047 20 V CA 1.757 64.028 62.300 -0.047 0.000 1.035 20 V CB -0.689 31.108 31.823 -0.043 0.000 0.658 20 V HN 0.382 nan 8.190 nan 0.000 0.452 21 K N 0.032 120.417 120.400 -0.025 0.000 2.020 21 K HA -0.260 4.060 4.320 0.000 0.000 0.212 21 K C 2.120 178.718 176.600 -0.004 0.000 1.050 21 K CA 2.001 58.280 56.287 -0.013 0.000 0.929 21 K CB -0.474 32.019 32.500 -0.011 0.000 0.714 21 K HN 0.524 nan 8.250 nan 0.000 0.443 22 D N 1.093 121.489 120.400 -0.006 0.000 2.117 22 D HA -0.155 4.485 4.640 0.000 0.000 0.197 22 D C 1.960 178.271 176.300 0.020 0.000 0.987 22 D CA 0.958 54.963 54.000 0.008 0.000 0.829 22 D CB 0.121 40.924 40.800 0.005 0.000 0.961 22 D HN 0.145 nan 8.370 nan 0.000 0.460 23 L N 0.979 122.195 121.223 -0.011 0.000 2.093 23 L HA -0.158 4.182 4.340 0.000 0.000 0.208 23 L C 2.786 179.705 176.870 0.082 0.000 1.085 23 L CA 1.274 56.100 54.840 -0.023 0.000 0.755 23 L CB -0.511 41.443 42.059 -0.175 0.000 0.904 23 L HN 0.124 nan 8.230 nan 0.000 0.435 24 S N -0.246 115.476 115.700 0.038 0.000 2.469 24 S HA -0.199 4.271 4.470 0.000 0.000 0.238 24 S C 1.920 176.551 174.600 0.052 0.000 0.998 24 S CA 0.697 58.923 58.200 0.043 0.000 0.957 24 S CB -0.364 62.840 63.200 0.006 0.000 0.764 24 S HN 0.385 nan 8.310 nan 0.000 0.514 25 R N 2.077 122.611 120.500 0.057 0.000 2.091 25 R HA -0.089 4.251 4.340 0.000 0.000 0.238 25 R C 0.974 177.302 176.300 0.047 0.000 1.136 25 R CA 1.687 57.814 56.100 0.046 0.000 0.959 25 R CB -0.333 29.994 30.300 0.044 0.000 0.856 25 R HN 0.748 nan 8.270 nan 0.000 0.437 26 D N -2.230 118.221 120.400 0.085 0.000 2.582 26 D HA 0.089 4.729 4.640 0.000 0.000 0.246 26 D C -0.560 175.668 176.300 -0.120 0.000 1.334 26 D CA -0.294 53.701 54.000 -0.009 0.000 0.805 26 D CB -0.136 40.635 40.800 -0.049 0.000 1.087 26 D HN 0.137 nan 8.370 nan 0.000 0.499 27 H N -0.551 118.523 119.070 0.006 0.000 2.851 27 H HA 0.536 5.092 4.556 0.000 0.000 0.372 27 H C -0.675 174.648 175.328 -0.009 0.000 1.158 27 H CA -0.695 55.361 56.048 0.013 0.000 1.159 27 H CB 1.863 31.634 29.762 0.015 0.000 1.757 27 H HN -0.168 nan 8.280 nan 0.000 0.546 28 I N 2.379 123.013 120.570 0.107 0.000 2.471 28 I HA 0.110 4.280 4.170 0.000 0.000 0.286 28 I C -0.380 175.733 176.117 -0.006 0.000 1.079 28 I CA 0.100 61.401 61.300 0.002 0.000 1.398 28 I CB 0.441 38.428 38.000 -0.022 0.000 1.403 28 I HN 0.222 nan 8.210 nan 0.000 0.530 29 V N 7.712 127.560 119.914 -0.110 0.000 2.384 29 V HA 0.273 4.393 4.120 0.000 0.000 0.287 29 V C -0.674 175.299 176.094 -0.202 0.000 1.020 29 V CA -0.782 61.472 62.300 -0.077 0.000 0.850 29 V CB 0.769 32.561 31.823 -0.052 0.000 0.987 29 V HN 0.382 nan 8.190 nan 0.000 0.436 30 Y N 3.143 123.421 120.300 -0.036 0.000 2.477 30 Y HA 0.607 5.157 4.550 0.000 0.000 0.349 30 Y C 0.670 176.542 175.900 -0.047 0.000 0.977 30 Y CA -0.320 57.757 58.100 -0.038 0.000 1.214 30 Y CB 1.212 39.646 38.460 -0.043 0.000 1.124 30 Y HN 0.703 nan 8.280 nan 0.000 0.521 31 A N 5.119 127.966 122.820 0.045 0.000 2.249 31 A HA 0.667 4.987 4.320 0.000 0.000 0.314 31 A C -1.115 176.483 177.584 0.023 0.000 1.290 31 A CA -0.611 51.433 52.037 0.012 0.000 0.893 31 A CB 0.169 19.160 19.000 -0.016 0.000 1.165 31 A HN 0.672 nan 8.150 nan 0.000 0.530 32 L N 2.621 123.852 121.223 0.013 0.000 2.282 32 L HA 0.744 5.084 4.340 0.000 0.000 0.288 32 L C 0.774 177.649 176.870 0.008 0.000 1.033 32 L CA 0.644 55.493 54.840 0.015 0.000 0.807 32 L CB 1.686 43.751 42.059 0.010 0.000 1.209 32 L HN 0.865 nan 8.230 nan 0.000 0.423 33 G N 0.801 109.610 108.800 0.015 0.000 2.682 33 G HA2 0.617 4.578 3.960 0.000 0.000 0.290 33 G HA3 0.617 4.578 3.960 0.000 0.000 0.290 33 G C -0.329 174.583 174.900 0.020 0.000 1.425 33 G CA 0.011 45.121 45.100 0.016 0.000 0.807 33 G HN 0.457 nan 8.290 nan 0.000 0.482 34 R N -0.666 119.848 120.500 0.023 0.000 2.394 34 R HA 0.343 4.683 4.340 0.000 0.000 0.220 34 R C 0.742 177.060 176.300 0.030 0.000 0.887 34 R CA 0.400 56.513 56.100 0.022 0.000 1.034 34 R CB -0.371 29.939 30.300 0.015 0.000 1.179 34 R HN 0.552 nan 8.270 nan 0.000 0.561 35 N N 2.373 121.104 118.700 0.051 0.000 2.402 35 N HA 0.058 4.798 4.740 0.000 0.000 0.259 35 N C -1.864 173.675 175.510 0.048 0.000 1.167 35 N CA -1.823 51.269 53.050 0.069 0.000 0.949 35 N CB 1.890 40.478 38.487 0.168 0.000 1.212 35 N HN 0.115 nan 8.380 nan 0.000 0.493 36 P HA -0.032 nan 4.420 nan 0.000 0.222 36 P C 0.930 178.221 177.300 -0.016 0.000 1.153 36 P CA 1.135 64.236 63.100 0.002 0.000 0.798 36 P CB 0.339 32.036 31.700 -0.006 0.000 0.796 37 E N -0.043 120.125 120.200 -0.053 0.000 2.112 37 E HA -0.186 4.164 4.350 0.000 0.000 0.190 37 E C 1.979 178.500 176.600 -0.131 0.000 0.979 37 E CA 0.930 57.261 56.400 -0.115 0.000 0.814 37 E CB -1.643 27.946 29.700 -0.184 0.000 0.762 37 E HN 0.379 nan 8.360 nan 0.000 0.460 38 H N -0.266 118.799 119.070 -0.009 0.000 2.470 38 H HA 0.205 4.761 4.556 0.000 0.000 0.289 38 H C 2.310 177.631 175.328 -0.012 0.000 1.033 38 H CA 0.970 57.012 56.048 -0.011 0.000 1.331 38 H CB 0.143 29.899 29.762 -0.011 0.000 1.414 38 H HN 0.279 nan 8.280 nan 0.000 0.545 39 L N -0.089 121.191 121.223 0.094 0.000 2.027 39 L HA -0.105 4.235 4.340 0.000 0.000 0.206 39 L C 2.832 179.716 176.870 0.024 0.000 1.074 39 L CA 0.906 55.775 54.840 0.048 0.000 0.745 39 L CB -0.466 41.613 42.059 0.032 0.000 0.898 39 L HN 0.187 nan 8.230 nan 0.000 0.433 40 A N 0.236 123.062 122.820 0.010 0.000 1.865 40 A HA -0.259 4.061 4.320 0.000 0.000 0.217 40 A C 2.537 180.123 177.584 0.003 0.000 1.191 40 A CA 2.030 54.066 52.037 -0.003 0.000 0.623 40 A CB -0.872 18.118 19.000 -0.016 0.000 0.826 40 A HN 0.426 nan 8.150 nan 0.000 0.444 41 A N -0.241 122.586 122.820 0.012 0.000 1.873 41 A HA -0.172 4.148 4.320 0.000 0.000 0.218 41 A C 2.208 179.809 177.584 0.028 0.000 1.193 41 A CA 1.828 53.881 52.037 0.027 0.000 0.629 41 A CB -0.842 18.200 19.000 0.069 0.000 0.826 41 A HN 0.512 nan 8.150 nan 0.000 0.447 42 L N -0.797 120.448 121.223 0.036 0.000 2.042 42 L HA -0.218 4.122 4.340 0.000 0.000 0.210 42 L C 2.993 179.859 176.870 -0.007 0.000 1.076 42 L CA 1.091 55.940 54.840 0.014 0.000 0.749 42 L CB -0.563 41.502 42.059 0.011 0.000 0.893 42 L HN 0.442 nan 8.230 nan 0.000 0.432 43 A N 0.106 122.920 122.820 -0.010 0.000 2.131 43 A HA -0.222 4.098 4.320 0.000 0.000 0.220 43 A C 2.350 179.920 177.584 -0.022 0.000 1.158 43 A CA 1.846 53.869 52.037 -0.023 0.000 0.665 43 A CB -0.738 18.250 19.000 -0.020 0.000 0.795 43 A HN 0.513 nan 8.150 nan 0.000 0.460 44 E N -0.037 120.155 120.200 -0.013 0.000 2.204 44 E HA 0.089 4.439 4.350 0.000 0.000 0.194 44 E C 0.814 177.406 176.600 -0.014 0.000 0.989 44 E CA 0.888 57.281 56.400 -0.011 0.000 0.824 44 E CB -0.703 28.994 29.700 -0.005 0.000 0.756 44 E HN 0.753 nan 8.360 nan 0.000 0.477 45 I N 1.532 122.092 120.570 -0.016 0.000 2.529 45 I HA 0.414 4.584 4.170 0.000 0.000 0.284 45 I C 1.028 177.129 176.117 -0.027 0.000 1.082 45 I CA -0.107 61.183 61.300 -0.018 0.000 1.406 45 I CB 1.255 39.245 38.000 -0.017 0.000 1.405 45 I HN 0.444 nan 8.210 nan 0.000 0.548 46 E N 4.223 124.410 120.200 -0.022 0.000 2.413 46 E HA 0.384 4.734 4.350 0.000 0.000 0.263 46 E C 1.197 177.776 176.600 -0.036 0.000 1.015 46 E CA 0.161 56.545 56.400 -0.027 0.000 0.916 46 E CB 0.386 30.075 29.700 -0.018 0.000 0.947 46 E HN 1.073 nan 8.360 nan 0.000 0.440 47 G N 0.333 109.102 108.800 -0.052 0.000 2.234 47 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 47 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 47 G C 0.561 175.391 174.900 -0.117 0.000 0.987 47 G CA 0.277 45.336 45.100 -0.069 0.000 0.625 47 G HN 1.397 nan 8.290 nan 0.000 0.532 48 V N 1.434 121.285 119.914 -0.105 0.000 2.408 48 V HA 0.652 4.772 4.120 0.000 0.000 0.267 48 V C 0.506 176.498 176.094 -0.170 0.000 1.047 48 V CA 0.602 62.822 62.300 -0.133 0.000 0.937 48 V CB 0.949 32.725 31.823 -0.078 0.000 0.999 48 V HN 0.800 nan 8.190 nan 0.000 0.472 49 E N 7.860 127.888 120.200 -0.286 0.000 2.121 49 E HA 0.556 4.906 4.350 0.000 0.000 0.255 49 E C -2.673 173.836 176.600 -0.152 0.000 0.906 49 E CA -1.990 54.253 56.400 -0.262 0.000 0.745 49 E CB 1.189 30.615 29.700 -0.457 0.000 1.155 49 E HN 0.599 nan 8.360 nan 0.000 0.424 50 P HA 0.526 nan 4.420 nan 0.000 0.274 50 P C -0.357 176.955 177.300 0.020 0.000 1.237 50 P CA -0.397 62.694 63.100 -0.015 0.000 0.793 50 P CB 1.096 32.790 31.700 -0.010 0.000 0.977 51 I N -0.765 119.825 120.570 0.034 0.000 2.560 51 I HA 0.258 4.428 4.170 0.000 0.000 0.283 51 I C 0.440 176.575 176.117 0.030 0.000 1.115 51 I CA -0.667 60.660 61.300 0.044 0.000 1.066 51 I CB 1.507 39.549 38.000 0.070 0.000 1.221 51 I HN 0.277 nan 8.210 nan 0.000 0.450 52 E N 3.722 123.936 120.200 0.023 0.000 2.316 52 E HA 0.634 4.984 4.350 0.000 0.000 0.275 52 E C -0.411 176.200 176.600 0.017 0.000 1.029 52 E CA -0.192 56.220 56.400 0.018 0.000 0.871 52 E CB 1.718 31.427 29.700 0.014 0.000 1.022 52 E HN 0.516 nan 8.360 nan 0.000 0.418 53 S N 1.400 117.110 115.700 0.016 0.000 2.543 53 S HA 0.331 4.801 4.470 0.000 0.000 0.273 53 S C -1.934 172.673 174.600 0.012 0.000 1.152 53 S CA -0.706 57.502 58.200 0.014 0.000 0.910 53 S CB 1.651 64.860 63.200 0.015 0.000 1.105 53 S HN 0.595 nan 8.310 nan 0.000 0.465 54 D N 4.517 124.923 120.400 0.010 0.000 2.500 54 D HA 0.219 4.859 4.640 0.000 0.000 0.219 54 D C 1.172 177.478 176.300 0.010 0.000 1.137 54 D CA -0.320 53.686 54.000 0.009 0.000 0.946 54 D CB 0.120 40.924 40.800 0.007 0.000 1.022 54 D HN 0.632 nan 8.370 nan 0.000 0.518 55 I N 2.862 123.440 120.570 0.012 0.000 2.315 55 I HA -0.229 3.941 4.170 0.000 0.000 0.248 55 I C 1.696 177.824 176.117 0.018 0.000 1.117 55 I CA 0.646 61.956 61.300 0.016 0.000 1.404 55 I CB 0.431 38.443 38.000 0.021 0.000 1.071 55 I HN 0.165 nan 8.210 nan 0.000 0.419 56 V N 1.918 121.842 119.914 0.017 0.000 2.219 56 V HA -0.387 3.733 4.120 0.000 0.000 0.248 56 V C 3.056 179.159 176.094 0.015 0.000 1.053 56 V CA 2.975 65.286 62.300 0.018 0.000 1.009 56 V CB -1.588 30.245 31.823 0.017 0.000 0.636 56 V HN 0.580 nan 8.190 nan 0.000 0.445 57 K N -0.299 120.107 120.400 0.010 0.000 2.074 57 K HA -0.311 4.009 4.320 0.000 0.000 0.209 57 K C 1.953 178.558 176.600 0.008 0.000 1.048 57 K CA 2.315 58.606 56.287 0.007 0.000 0.926 57 K CB -0.850 31.653 32.500 0.005 0.000 0.713 57 K HN 0.729 nan 8.250 nan 0.000 0.444 58 E N -0.339 119.866 120.200 0.009 0.000 2.016 58 E HA -0.058 4.292 4.350 0.000 0.000 0.190 58 E C 2.225 178.831 176.600 0.010 0.000 0.985 58 E CA 1.052 57.457 56.400 0.008 0.000 0.802 58 E CB -0.081 29.624 29.700 0.008 0.000 0.762 58 E HN 0.254 nan 8.360 nan 0.000 0.448 59 V N 1.467 121.389 119.914 0.014 0.000 2.343 59 V HA -0.238 3.882 4.120 0.000 0.000 0.247 59 V C 2.198 178.301 176.094 0.015 0.000 1.051 59 V CA 1.486 63.796 62.300 0.016 0.000 1.036 59 V CB -0.371 31.466 31.823 0.024 0.000 0.654 59 V HN 0.244 nan 8.190 nan 0.000 0.451 60 L N -0.311 120.921 121.223 0.016 0.000 2.121 60 L HA 0.049 4.389 4.340 0.000 0.000 0.200 60 L C 2.916 179.793 176.870 0.011 0.000 1.077 60 L CA 1.589 56.439 54.840 0.015 0.000 0.766 60 L CB -1.010 41.061 42.059 0.019 0.000 0.931 60 L HN 0.414 nan 8.230 nan 0.000 0.452 61 E N 0.687 120.892 120.200 0.009 0.000 2.170 61 E HA -0.127 4.223 4.350 0.000 0.000 0.191 61 E C 1.681 178.284 176.600 0.005 0.000 0.981 61 E CA 0.869 57.272 56.400 0.005 0.000 0.830 61 E CB -0.304 29.398 29.700 0.002 0.000 0.775 61 E HN 0.640 nan 8.360 nan 0.000 0.470 62 E N -1.031 119.172 120.200 0.005 0.000 2.476 62 E HA 0.346 4.696 4.350 0.000 0.000 0.196 62 E C 0.916 177.519 176.600 0.005 0.000 1.029 62 E CA -0.022 56.380 56.400 0.005 0.000 0.896 62 E CB 0.802 30.504 29.700 0.004 0.000 1.012 62 E HN 0.475 nan 8.360 nan 0.000 0.475 63 G N 1.219 110.023 108.800 0.007 0.000 2.305 63 G HA2 -0.173 3.787 3.960 0.000 0.000 0.287 63 G HA3 -0.173 3.787 3.960 0.000 0.000 0.287 63 G C 0.372 175.275 174.900 0.006 0.000 1.036 63 G CA 0.272 45.376 45.100 0.008 0.000 0.887 63 G HN 0.625 nan 8.290 nan 0.000 0.505 64 G N -2.904 105.899 108.800 0.005 0.000 2.358 64 G HA2 0.511 4.471 3.960 0.000 0.000 0.303 64 G HA3 0.511 4.471 3.960 0.000 0.000 0.303 64 G C -1.015 173.885 174.900 -0.001 0.000 1.537 64 G CA -0.057 45.043 45.100 0.001 0.000 0.928 64 G HN 1.223 nan 8.290 nan 0.000 0.656 65 V N 1.552 121.462 119.914 -0.006 0.000 2.350 65 V HA 0.291 4.411 4.120 0.000 0.000 0.276 65 V C 1.088 177.174 176.094 -0.015 0.000 1.028 65 V CA -0.099 62.196 62.300 -0.007 0.000 0.860 65 V CB 1.338 33.156 31.823 -0.008 0.000 0.990 65 V HN 0.828 nan 8.190 nan 0.000 0.453 66 D N 4.293 124.689 120.400 -0.008 0.000 2.116 66 D HA -0.153 4.487 4.640 0.000 0.000 0.193 66 D C 2.158 178.447 176.300 -0.017 0.000 0.998 66 D CA 2.097 56.091 54.000 -0.009 0.000 0.836 66 D CB 0.181 40.981 40.800 -0.001 0.000 0.951 66 D HN 0.679 nan 8.370 nan 0.000 0.449 67 K N 0.016 120.411 120.400 -0.009 0.000 2.555 67 K HA 0.083 4.403 4.320 0.000 0.000 0.193 67 K C 1.844 178.404 176.600 -0.067 0.000 1.032 67 K CA 0.519 56.803 56.287 -0.004 0.000 1.004 67 K CB -0.663 31.863 32.500 0.044 0.000 0.804 67 K HN 0.267 nan 8.250 nan 0.000 0.496 68 L N -0.892 120.273 121.223 -0.097 0.000 2.590 68 L HA 0.139 4.479 4.340 0.000 0.000 0.227 68 L C 2.036 178.815 176.870 -0.153 0.000 1.099 68 L CA 0.159 54.888 54.840 -0.185 0.000 0.872 68 L CB 0.341 42.314 42.059 -0.143 0.000 1.088 68 L HN 0.202 nan 8.230 nan 0.000 0.479 69 K N 0.448 120.793 120.400 -0.091 0.000 2.280 69 K HA -0.080 4.240 4.320 0.000 0.000 0.202 69 K C 1.119 177.678 176.600 -0.068 0.000 1.047 69 K CA 1.014 57.263 56.287 -0.064 0.000 0.942 69 K CB -0.052 32.426 32.500 -0.037 0.000 0.739 69 K HN 0.384 nan 8.250 nan 0.000 0.457 70 N N 0.271 118.918 118.700 -0.087 0.000 2.214 70 N HA 0.107 4.847 4.740 0.000 0.000 0.214 70 N C -0.651 174.801 175.510 -0.097 0.000 1.132 70 N CA -0.194 52.814 53.050 -0.071 0.000 0.856 70 N CB 0.501 38.961 38.487 -0.046 0.000 1.020 70 N HN 0.017 nan 8.380 nan 0.000 0.509 71 L N 1.693 122.822 121.223 -0.156 0.000 2.410 71 L HA 0.052 4.392 4.340 0.000 0.000 0.273 71 L C 1.046 177.845 176.870 -0.120 0.000 1.152 71 L CA -0.051 54.670 54.840 -0.198 0.000 0.855 71 L CB 0.690 42.564 42.059 -0.309 0.000 1.129 71 L HN 0.180 nan 8.230 nan 0.000 0.463 72 D N 0.571 120.911 120.400 -0.100 0.000 2.340 72 D HA 0.002 4.642 4.640 0.000 0.000 0.220 72 D C 0.078 176.440 176.300 0.104 0.000 1.039 72 D CA 0.277 54.281 54.000 0.006 0.000 0.866 72 D CB 0.135 40.968 40.800 0.056 0.000 0.913 72 D HN 0.717 nan 8.370 nan 0.000 0.523 73 H N -3.932 115.130 119.070 -0.013 0.000 3.060 73 H HA 0.591 5.147 4.556 0.000 0.000 0.330 73 H C -1.963 173.364 175.328 -0.002 0.000 1.305 73 H CA -1.266 54.781 56.048 -0.003 0.000 1.209 73 H CB 0.864 30.632 29.762 0.009 0.000 1.913 73 H HN -0.178 nan 8.280 nan 0.000 0.534 74 V N 2.396 122.372 119.914 0.103 0.000 2.443 74 V HA 0.156 4.276 4.120 0.000 0.000 0.293 74 V C -0.181 176.005 176.094 0.152 0.000 1.021 74 V CA -0.482 61.856 62.300 0.064 0.000 0.848 74 V CB 1.534 33.355 31.823 -0.003 0.000 0.998 74 V HN 1.000 nan 8.190 nan 0.000 0.424 75 D N 2.273 122.798 120.400 0.208 0.000 2.240 75 D HA 0.043 4.683 4.640 0.000 0.000 0.206 75 D C 0.398 176.780 176.300 0.136 0.000 0.963 75 D CA 1.060 55.177 54.000 0.195 0.000 0.863 75 D CB 0.733 41.681 40.800 0.247 0.000 0.973 75 D HN 0.546 nan 8.370 nan 0.000 0.501 76 T N 1.323 115.933 114.554 0.093 0.000 2.937 76 T HA 0.391 4.741 4.350 0.000 0.000 0.297 76 T C -0.845 173.807 174.700 -0.080 0.000 0.991 76 T CA -0.600 61.488 62.100 -0.020 0.000 0.990 76 T CB 2.230 71.014 68.868 -0.140 0.000 0.991 76 T HN -0.124 nan 8.240 nan 0.000 0.440 77 L N 4.890 126.045 121.223 -0.114 0.000 2.305 77 L HA 0.786 5.126 4.340 0.000 0.000 0.284 77 L C -1.205 175.472 176.870 -0.321 0.000 1.013 77 L CA -0.537 54.169 54.840 -0.223 0.000 0.819 77 L CB 1.218 43.142 42.059 -0.225 0.000 1.227 77 L HN 0.458 nan 8.230 nan 0.000 0.417 78 V N 4.911 124.618 119.914 -0.345 0.000 2.378 78 V HA 0.374 4.494 4.120 0.000 0.000 0.288 78 V C -0.338 175.545 176.094 -0.351 0.000 1.016 78 V CA -0.615 61.511 62.300 -0.289 0.000 0.840 78 V CB 1.155 32.877 31.823 -0.169 0.000 0.994 78 V HN 0.646 nan 8.190 nan 0.000 0.431 79 H N 4.485 123.462 119.070 -0.154 0.000 3.008 79 H HA 0.397 4.953 4.556 0.000 0.000 0.268 79 H C 0.677 175.989 175.328 -0.026 0.000 1.323 79 H CA 0.247 56.247 56.048 -0.081 0.000 1.401 79 H CB 1.263 30.989 29.762 -0.060 0.000 1.556 79 H HN 0.768 nan 8.280 nan 0.000 0.502 80 A N 2.712 125.555 122.820 0.038 0.000 2.431 80 A HA 0.419 4.739 4.320 0.000 0.000 0.239 80 A C 1.527 179.128 177.584 0.027 0.000 1.230 80 A CA 0.249 52.302 52.037 0.028 0.000 0.928 80 A CB 0.349 19.343 19.000 -0.010 0.000 1.006 80 A HN 0.622 nan 8.150 nan 0.000 0.520 94 V N 2.983 123.046 119.914 0.249 0.000 2.282 94 V HA -0.189 3.931 4.120 0.000 0.000 0.249 94 V C 3.177 179.440 176.094 0.282 0.000 1.057 94 V CA 2.828 65.282 62.300 0.257 0.000 1.032 94 V CB -1.750 30.178 31.823 0.176 0.000 0.645 94 V HN 1.137 nan 8.190 nan 0.000 0.447 95 A N -0.648 122.315 122.820 0.239 0.000 1.917 95 A HA -0.329 3.991 4.320 0.000 0.000 0.219 95 A C 2.322 180.024 177.584 0.198 0.000 1.182 95 A CA 2.291 54.465 52.037 0.228 0.000 0.633 95 A CB -0.597 18.482 19.000 0.132 0.000 0.819 95 A HN 0.640 nan 8.150 nan 0.000 0.448 96 E N -1.539 118.736 120.200 0.124 0.000 2.106 96 E HA -0.222 4.128 4.350 0.000 0.000 0.192 96 E C 1.803 178.441 176.600 0.063 0.000 0.984 96 E CA 1.068 57.508 56.400 0.066 0.000 0.806 96 E CB -0.197 29.476 29.700 -0.044 0.000 0.750 96 E HN 0.810 nan 8.360 nan 0.000 0.458 97 W N 0.415 121.720 121.300 0.008 0.000 2.335 97 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 97 W C 2.512 179.009 176.519 -0.037 0.000 1.213 97 W CA 1.309 58.612 57.345 -0.068 0.000 1.274 97 W CB -0.263 29.071 29.460 -0.210 0.000 1.148 97 W HN 0.276 nan 8.180 nan 0.000 0.498 98 H N -0.883 118.363 119.070 0.292 0.000 2.363 98 H HA -0.030 4.526 4.556 0.000 0.000 0.301 98 H C 2.185 177.593 175.328 0.135 0.000 1.074 98 H CA 1.733 57.892 56.048 0.185 0.000 1.354 98 H CB -1.005 28.833 29.762 0.126 0.000 1.397 98 H HN 0.171 nan 8.280 nan 0.000 0.516 99 A N 1.329 124.289 122.820 0.232 0.000 1.851 99 A HA -0.216 4.104 4.320 0.000 0.000 0.216 99 A C 2.217 179.844 177.584 0.072 0.000 1.195 99 A CA 1.581 53.679 52.037 0.102 0.000 0.622 99 A CB -0.839 18.177 19.000 0.026 0.000 0.831 99 A HN 0.438 nan 8.150 nan 0.000 0.444 100 H N -0.392 118.726 119.070 0.080 0.000 2.290 100 H HA -0.071 4.485 4.556 0.000 0.000 0.298 100 H C 2.186 177.565 175.328 0.085 0.000 1.087 100 H CA 1.896 57.985 56.048 0.068 0.000 1.291 100 H CB -0.373 29.411 29.762 0.037 0.000 1.369 100 H HN 0.389 nan 8.280 nan 0.000 0.492 101 L N 0.480 121.861 121.223 0.264 0.000 2.042 101 L HA -0.207 4.133 4.340 0.000 0.000 0.210 101 L C 2.280 179.237 176.870 0.146 0.000 1.076 101 L CA 1.139 56.101 54.840 0.204 0.000 0.749 101 L CB -0.325 41.871 42.059 0.228 0.000 0.893 101 L HN 0.183 nan 8.230 nan 0.000 0.432 102 D N -0.118 120.369 120.400 0.145 0.000 2.092 102 D HA -0.208 4.432 4.640 0.000 0.000 0.193 102 D C 2.001 178.341 176.300 0.068 0.000 0.994 102 D CA 1.333 55.394 54.000 0.100 0.000 0.828 102 D CB -0.124 40.733 40.800 0.094 0.000 0.963 102 D HN 0.145 nan 8.370 nan 0.000 0.450 103 L N 0.767 122.026 121.223 0.060 0.000 2.127 103 L HA 0.034 4.374 4.340 0.000 0.000 0.203 103 L C 1.420 178.321 176.870 0.051 0.000 1.080 103 L CA 1.414 56.277 54.840 0.038 0.000 0.768 103 L CB -0.389 41.668 42.059 -0.003 0.000 0.924 103 L HN -0.118 nan 8.230 nan 0.000 0.444 104 N N -1.237 117.511 118.700 0.079 0.000 2.376 104 N HA -0.012 4.728 4.740 0.000 0.000 0.177 104 N C 1.460 176.996 175.510 0.043 0.000 1.024 104 N CA 1.475 54.574 53.050 0.082 0.000 0.893 104 N CB 0.328 38.898 38.487 0.137 0.000 0.980 104 N HN 0.304 nan 8.380 nan 0.000 0.439 105 V N 0.311 120.248 119.914 0.039 0.000 3.054 105 V HA 0.179 4.299 4.120 0.000 0.000 0.227 105 V C 2.061 178.142 176.094 -0.022 0.000 1.252 105 V CA 0.041 62.338 62.300 -0.004 0.000 1.279 105 V CB -0.030 31.807 31.823 0.024 0.000 1.118 105 V HN -0.014 nan 8.190 nan 0.000 0.504 106 I N 0.592 121.170 120.570 0.013 0.000 2.179 106 I HA -0.179 3.991 4.170 0.000 0.000 0.242 106 I C 2.460 178.573 176.117 -0.006 0.000 1.088 106 I CA 1.300 62.605 61.300 0.008 0.000 1.357 106 I CB -0.538 37.483 38.000 0.035 0.000 1.051 106 I HN 0.146 nan 8.210 nan 0.000 0.409 107 V N 1.751 121.669 119.914 0.007 0.000 2.287 107 V HA -0.161 3.959 4.120 0.000 0.000 0.248 107 V C -0.248 175.837 176.094 -0.015 0.000 1.053 107 V CA 2.302 64.610 62.300 0.014 0.000 1.027 107 V CB -1.797 30.049 31.823 0.038 0.000 0.646 107 V HN 0.302 nan 8.190 nan 0.000 0.447 108 P HA -0.111 nan 4.420 nan 0.000 0.218 108 P C 1.611 178.751 177.300 -0.268 0.000 1.149 108 P CA 1.849 64.733 63.100 -0.361 0.000 0.817 108 P CB -0.133 31.322 31.700 -0.408 0.000 0.785 109 A N -0.050 122.670 122.820 -0.166 0.000 1.877 109 A HA -0.197 4.123 4.320 0.000 0.000 0.216 109 A C 2.310 179.832 177.584 -0.102 0.000 1.186 109 A CA 1.553 53.498 52.037 -0.155 0.000 0.620 109 A CB -1.046 17.900 19.000 -0.091 0.000 0.822 109 A HN 0.043 nan 8.150 nan 0.000 0.443 110 E N -0.739 119.433 120.200 -0.047 0.000 2.122 110 E HA -0.060 4.290 4.350 0.000 0.000 0.190 110 E C 1.988 178.592 176.600 0.007 0.000 0.977 110 E CA 0.739 57.133 56.400 -0.009 0.000 0.820 110 E CB -0.306 29.397 29.700 0.005 0.000 0.770 110 E HN 0.454 nan 8.360 nan 0.000 0.462 111 L N 1.039 122.277 121.223 0.025 0.000 2.046 111 L HA -0.104 4.236 4.340 0.000 0.000 0.208 111 L C 2.125 179.032 176.870 0.061 0.000 1.077 111 L CA 1.695 56.573 54.840 0.063 0.000 0.747 111 L CB -0.761 41.383 42.059 0.141 0.000 0.896 111 L HN -0.078 nan 8.230 nan 0.000 0.432 112 S N -0.302 115.424 115.700 0.043 0.000 2.359 112 S HA -0.234 4.236 4.470 0.000 0.000 0.224 112 S C 2.068 176.680 174.600 0.019 0.000 1.035 112 S CA 1.574 59.761 58.200 -0.021 0.000 1.018 112 S CB -0.452 62.556 63.200 -0.320 0.000 0.876 112 S HN 0.485 nan 8.310 nan 0.000 0.448 113 R N 1.098 121.606 120.500 0.013 0.000 2.070 113 R HA -0.124 4.216 4.340 0.000 0.000 0.233 113 R C 2.410 178.752 176.300 0.069 0.000 1.137 113 R CA 1.621 57.771 56.100 0.082 0.000 0.945 113 R CB -0.344 29.996 30.300 0.066 0.000 0.845 113 R HN 0.439 nan 8.270 nan 0.000 0.430 114 Q N 0.079 119.904 119.800 0.042 0.000 2.152 114 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 114 Q C 1.820 177.837 176.000 0.029 0.000 0.985 114 Q CA 1.598 57.419 55.803 0.030 0.000 0.863 114 Q CB -0.049 28.700 28.738 0.018 0.000 0.904 114 Q HN 0.392 nan 8.270 nan 0.000 0.422 115 L N 0.227 121.471 121.223 0.035 0.000 2.611 115 L HA -0.023 4.317 4.340 0.000 0.000 0.229 115 L C 1.485 178.393 176.870 0.065 0.000 1.137 115 L CA -0.441 54.417 54.840 0.029 0.000 0.901 115 L CB 0.043 42.108 42.059 0.011 0.000 1.098 115 L HN 0.222 nan 8.230 nan 0.000 0.456 116 L N 1.330 122.609 121.223 0.095 0.000 2.021 116 L HA -0.167 4.173 4.340 0.000 0.000 0.215 116 L C -0.267 176.653 176.870 0.083 0.000 1.074 116 L CA 2.408 57.322 54.840 0.124 0.000 0.760 116 L CB -1.542 40.599 42.059 0.136 0.000 0.889 116 L HN 0.173 nan 8.230 nan 0.000 0.433 117 P HA -0.043 nan 4.420 nan 0.000 0.219 117 P C 1.468 178.796 177.300 0.047 0.000 1.150 117 P CA 1.603 64.729 63.100 0.044 0.000 0.814 117 P CB -0.043 31.676 31.700 0.032 0.000 0.787 118 A N -0.649 122.197 122.820 0.044 0.000 1.929 118 A HA -0.092 4.228 4.320 0.000 0.000 0.216 118 A C 2.138 179.770 177.584 0.081 0.000 1.176 118 A CA 1.139 53.209 52.037 0.055 0.000 0.628 118 A CB -1.575 17.430 19.000 0.009 0.000 0.816 118 A HN 0.085 nan 8.150 nan 0.000 0.444 119 L N -0.816 120.452 121.223 0.075 0.000 2.046 119 L HA -0.184 4.156 4.340 0.000 0.000 0.208 119 L C 2.855 179.769 176.870 0.073 0.000 1.077 119 L CA 1.452 56.345 54.840 0.088 0.000 0.747 119 L CB -0.427 41.704 42.059 0.120 0.000 0.896 119 L HN 0.325 nan 8.230 nan 0.000 0.432 120 R N -0.301 120.236 120.500 0.062 0.000 2.092 120 R HA -0.111 4.229 4.340 0.000 0.000 0.231 120 R C 2.413 178.732 176.300 0.031 0.000 1.119 120 R CA 1.208 57.331 56.100 0.039 0.000 0.970 120 R CB -0.499 29.820 30.300 0.032 0.000 0.864 120 R HN 0.364 nan 8.270 nan 0.000 0.440 121 A N 1.251 124.098 122.820 0.044 0.000 1.908 121 A HA -0.114 4.206 4.320 0.000 0.000 0.218 121 A C 2.200 179.791 177.584 0.010 0.000 1.181 121 A CA 1.843 53.902 52.037 0.037 0.000 0.627 121 A CB -0.409 18.633 19.000 0.070 0.000 0.818 121 A HN 0.391 nan 8.150 nan 0.000 0.445 122 A N -1.291 121.552 122.820 0.037 0.000 2.251 122 A HA 0.401 4.721 4.320 0.000 0.000 0.209 122 A C 1.055 178.635 177.584 -0.006 0.000 1.187 122 A CA 0.887 52.918 52.037 -0.011 0.000 0.823 122 A CB -0.599 18.450 19.000 0.082 0.000 0.846 122 A HN 0.997 nan 8.150 nan 0.000 0.486 123 S N -0.383 115.322 115.700 0.009 0.000 3.447 123 S HA -0.127 4.343 4.470 0.000 0.000 0.371 123 S C 0.840 175.456 174.600 0.026 0.000 0.951 123 S CA 0.339 58.545 58.200 0.010 0.000 1.269 123 S CB -1.931 61.266 63.200 -0.005 0.000 0.919 123 S HN 1.260 nan 8.310 nan 0.000 0.516 124 G N -0.444 108.385 108.800 0.049 0.000 2.588 124 G HA2 0.457 4.417 3.960 0.000 0.000 0.278 124 G HA3 0.457 4.417 3.960 0.000 0.000 0.278 124 G C 0.050 174.984 174.900 0.056 0.000 1.307 124 G CA 0.001 45.139 45.100 0.062 0.000 1.016 124 G HN 0.843 nan 8.290 nan 0.000 0.503 125 C N -0.221 119.109 119.300 0.051 0.000 2.379 125 C HA 0.687 5.147 4.460 0.000 0.000 0.323 125 C C -0.290 174.713 174.990 0.023 0.000 1.262 125 C CA -0.542 58.500 59.018 0.039 0.000 1.581 125 C CB 0.226 27.977 27.740 0.018 0.000 2.221 125 C HN 0.460 nan 8.230 nan 0.000 0.497 126 V N 7.562 127.506 119.914 0.051 0.000 2.417 126 V HA 0.538 4.658 4.120 0.000 0.000 0.291 126 V C -0.169 175.865 176.094 -0.100 0.000 1.024 126 V CA -0.276 62.000 62.300 -0.039 0.000 0.861 126 V CB 1.457 33.316 31.823 0.061 0.000 0.985 126 V HN 0.743 nan 8.190 nan 0.000 0.436 127 I N 4.974 125.424 120.570 -0.199 0.000 2.436 127 I HA 0.473 4.643 4.170 0.000 0.000 0.289 127 I C -1.240 174.774 176.117 -0.172 0.000 1.010 127 I CA -0.577 60.659 61.300 -0.108 0.000 1.098 127 I CB 1.750 39.720 38.000 -0.051 0.000 1.266 127 I HN 0.507 nan 8.210 nan 0.000 0.434 128 Y N 5.870 126.237 120.300 0.111 0.000 2.341 128 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 128 Y C 0.154 176.087 175.900 0.056 0.000 1.014 128 Y CA -1.038 57.120 58.100 0.097 0.000 1.111 128 Y CB 1.378 39.858 38.460 0.033 0.000 1.194 128 Y HN 0.255 nan 8.280 nan 0.000 0.462 129 I N 3.570 124.248 120.570 0.180 0.000 2.312 129 I HA 0.184 4.354 4.170 0.000 0.000 0.291 129 I C -0.023 176.146 176.117 0.086 0.000 1.031 129 I CA -0.387 60.975 61.300 0.103 0.000 1.293 129 I CB 0.433 38.468 38.000 0.058 0.000 1.403 129 I HN 0.698 nan 8.210 nan 0.000 0.484 142 T N 1.871 116.282 114.554 -0.237 0.000 2.665 142 T HA -0.017 4.333 4.350 0.000 0.000 0.268 142 T C 1.845 176.392 174.700 -0.256 0.000 1.035 142 T CA 1.788 63.814 62.100 -0.124 0.000 1.151 142 T CB -0.308 68.551 68.868 -0.015 0.000 0.862 142 T HN 0.252 nan 8.240 nan 0.000 0.438 143 I N -0.328 119.803 120.570 -0.732 0.000 2.179 143 I HA -0.181 3.989 4.170 0.000 0.000 0.242 143 I C 2.182 177.988 176.117 -0.519 0.000 1.088 143 I CA 1.466 62.114 61.300 -1.087 0.000 1.357 143 I CB -0.599 36.546 38.000 -1.424 0.000 1.051 143 I HN 0.287 nan 8.210 nan 0.000 0.409 144 Y N 1.305 121.364 120.300 -0.401 0.000 2.145 144 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 144 Y C 2.816 178.636 175.900 -0.132 0.000 1.145 144 Y CA 0.567 58.495 58.100 -0.288 0.000 1.148 144 Y CB -1.521 36.804 38.460 -0.225 0.000 0.981 144 Y HN 0.105 nan 8.280 nan 0.000 0.507 145 A N 0.553 123.430 122.820 0.095 0.000 1.859 145 A HA -0.233 4.088 4.320 0.000 0.000 0.217 145 A C 2.589 180.322 177.584 0.249 0.000 1.198 145 A CA 2.805 54.944 52.037 0.171 0.000 0.629 145 A CB -1.447 17.648 19.000 0.159 0.000 0.830 145 A HN 0.420 nan 8.150 nan 0.000 0.446 146 A N 0.016 122.945 122.820 0.182 0.000 1.873 146 A HA -0.190 4.130 4.320 0.000 0.000 0.218 146 A C 2.545 180.244 177.584 0.193 0.000 1.193 146 A CA 3.103 55.279 52.037 0.230 0.000 0.629 146 A CB -1.186 18.040 19.000 0.376 0.000 0.826 146 A HN 1.096 nan 8.150 nan 0.000 0.447 147 S N 0.585 116.359 115.700 0.123 0.000 2.387 147 S HA -0.191 4.279 4.470 0.000 0.000 0.226 147 S C 1.865 176.497 174.600 0.053 0.000 1.026 147 S CA 1.445 59.704 58.200 0.098 0.000 0.972 147 S CB -0.377 62.877 63.200 0.089 0.000 0.814 147 S HN 0.777 nan 8.310 nan 0.000 0.477 148 K N 1.492 121.902 120.400 0.017 0.000 2.097 148 K HA -0.136 4.184 4.320 0.000 0.000 0.206 148 K C 1.821 178.337 176.600 -0.140 0.000 1.049 148 K CA 1.779 58.020 56.287 -0.077 0.000 0.933 148 K CB -0.620 31.798 32.500 -0.136 0.000 0.717 148 K HN 0.497 nan 8.250 nan 0.000 0.442 149 H N 0.050 119.131 119.070 0.020 0.000 2.389 149 H HA 0.110 4.666 4.556 0.000 0.000 0.299 149 H C 2.084 177.413 175.328 0.001 0.000 1.081 149 H CA 1.586 57.642 56.048 0.012 0.000 1.345 149 H CB -0.140 29.634 29.762 0.020 0.000 1.393 149 H HN 0.437 nan 8.280 nan 0.000 0.520 150 A N 0.839 123.732 122.820 0.122 0.000 1.917 150 A HA -0.191 4.129 4.320 0.000 0.000 0.219 150 A C 2.262 179.838 177.584 -0.013 0.000 1.182 150 A CA 1.757 53.827 52.037 0.056 0.000 0.633 150 A CB -0.816 18.225 19.000 0.068 0.000 0.819 150 A HN 0.371 nan 8.150 nan 0.000 0.448 151 L N -0.538 120.665 121.223 -0.034 0.000 2.046 151 L HA -0.101 4.239 4.340 0.000 0.000 0.208 151 L C 2.407 179.182 176.870 -0.157 0.000 1.077 151 L CA 2.485 57.257 54.840 -0.113 0.000 0.747 151 L CB -0.500 41.513 42.059 -0.076 0.000 0.896 151 L HN 0.394 nan 8.230 nan 0.000 0.432 152 R N -0.085 120.363 120.500 -0.086 0.000 2.092 152 R HA -0.009 4.331 4.340 0.000 0.000 0.231 152 R C 2.166 178.436 176.300 -0.049 0.000 1.119 152 R CA 1.568 57.628 56.100 -0.068 0.000 0.970 152 R CB -1.294 28.986 30.300 -0.033 0.000 0.864 152 R HN 0.429 nan 8.270 nan 0.000 0.440 153 G N 0.950 109.738 108.800 -0.019 0.000 2.418 153 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 153 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 153 G C 1.289 176.166 174.900 -0.039 0.000 1.158 153 G CA 0.855 45.950 45.100 -0.008 0.000 0.771 153 G HN 0.366 nan 8.290 nan 0.000 0.545 154 L N 1.631 122.797 121.223 -0.094 0.000 1.990 154 L HA 0.018 4.358 4.340 0.000 0.000 0.213 154 L C 2.988 179.767 176.870 -0.151 0.000 1.072 154 L CA 2.557 57.312 54.840 -0.141 0.000 0.755 154 L CB -1.002 40.909 42.059 -0.247 0.000 0.889 154 L HN 0.233 nan 8.230 nan 0.000 0.432 155 A N -0.861 121.781 122.820 -0.297 0.000 1.902 155 A HA -0.204 4.116 4.320 0.000 0.000 0.217 155 A C 2.012 179.627 177.584 0.051 0.000 1.181 155 A CA 1.816 53.707 52.037 -0.244 0.000 0.623 155 A CB -0.909 17.907 19.000 -0.308 0.000 0.818 155 A HN 0.593 nan 8.150 nan 0.000 0.443 156 D N 0.162 120.573 120.400 0.018 0.000 2.084 156 D HA -0.072 4.568 4.640 0.000 0.000 0.194 156 D C 2.302 178.635 176.300 0.054 0.000 0.990 156 D CA 1.671 55.698 54.000 0.045 0.000 0.826 156 D CB -0.577 40.239 40.800 0.027 0.000 0.971 156 D HN 0.403 nan 8.370 nan 0.000 0.453 157 A N 0.617 123.468 122.820 0.053 0.000 1.883 157 A HA -0.194 4.126 4.320 0.000 0.000 0.217 157 A C 2.147 179.789 177.584 0.096 0.000 1.186 157 A CA 1.170 53.243 52.037 0.059 0.000 0.624 157 A CB -1.084 17.948 19.000 0.054 0.000 0.822 157 A HN 0.231 nan 8.150 nan 0.000 0.444 158 F N 0.700 120.648 119.950 -0.003 0.000 2.126 158 F HA -0.208 4.319 4.527 0.000 0.000 0.299 158 F C 2.344 178.176 175.800 0.053 0.000 1.096 158 F CA 2.086 60.106 58.000 0.034 0.000 1.255 158 F CB -0.371 38.666 39.000 0.061 0.000 0.997 158 F HN 0.249 nan 8.300 nan 0.000 0.479 159 R N 0.615 121.139 120.500 0.040 0.000 2.096 159 R HA -0.228 4.112 4.340 0.000 0.000 0.240 159 R C 2.233 178.470 176.300 -0.104 0.000 1.139 159 R CA 2.317 58.392 56.100 -0.041 0.000 0.952 159 R CB -0.261 30.070 30.300 0.052 0.000 0.854 159 R HN 0.298 nan 8.270 nan 0.000 0.436 160 K N 0.080 120.445 120.400 -0.057 0.000 2.057 160 K HA -0.135 4.185 4.320 0.000 0.000 0.206 160 K C 2.109 178.658 176.600 -0.085 0.000 1.050 160 K CA 1.530 57.785 56.287 -0.053 0.000 0.935 160 K CB -0.142 32.346 32.500 -0.020 0.000 0.715 160 K HN 0.323 nan 8.250 nan 0.000 0.439 161 E N 0.522 120.658 120.200 -0.107 0.000 2.209 161 E HA -0.178 4.172 4.350 0.000 0.000 0.196 161 E C 1.199 177.691 176.600 -0.180 0.000 0.993 161 E CA 0.970 57.299 56.400 -0.119 0.000 0.819 161 E CB 0.268 29.911 29.700 -0.095 0.000 0.745 161 E HN 0.222 nan 8.360 nan 0.000 0.477 162 E N -1.356 118.670 120.200 -0.290 0.000 2.562 162 E HA 0.142 4.492 4.350 0.000 0.000 0.214 162 E C 1.349 177.840 176.600 -0.182 0.000 0.979 162 E CA 0.254 56.477 56.400 -0.294 0.000 1.002 162 E CB 0.733 30.100 29.700 -0.555 0.000 1.048 162 E HN 0.162 nan 8.360 nan 0.000 0.488 163 A N 1.765 124.502 122.820 -0.140 0.000 1.917 163 A HA -0.205 4.115 4.320 0.000 0.000 0.219 163 A C 1.991 179.538 177.584 -0.061 0.000 1.182 163 A CA 1.447 53.434 52.037 -0.083 0.000 0.633 163 A CB -0.488 18.477 19.000 -0.058 0.000 0.819 163 A HN 0.145 nan 8.150 nan 0.000 0.448 164 N N -0.149 118.516 118.700 -0.058 0.000 2.550 164 N HA -0.061 4.679 4.740 0.000 0.000 0.186 164 N C 0.027 175.514 175.510 -0.038 0.000 1.110 164 N CA 0.511 53.536 53.050 -0.041 0.000 0.912 164 N CB -0.107 38.359 38.487 -0.036 0.000 0.968 164 N HN 0.404 nan 8.380 nan 0.000 0.448 165 N N -0.448 118.222 118.700 -0.050 0.000 2.275 165 N HA 0.135 4.875 4.740 0.000 0.000 0.236 165 N C 0.843 176.335 175.510 -0.031 0.000 1.154 165 N CA 0.368 53.395 53.050 -0.038 0.000 0.866 165 N CB 0.936 39.398 38.487 -0.042 0.000 1.093 165 N HN 0.206 nan 8.380 nan 0.000 0.515 166 G N 0.712 109.493 108.800 -0.032 0.000 2.199 166 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 166 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 166 G C 0.054 174.944 174.900 -0.017 0.000 0.982 166 G CA -0.250 44.837 45.100 -0.021 0.000 0.632 166 G HN 0.324 nan 8.290 nan 0.000 0.529 167 I N 1.219 121.769 120.570 -0.033 0.000 2.353 167 I HA 0.460 4.630 4.170 0.000 0.000 0.293 167 I C 0.802 176.910 176.117 -0.015 0.000 0.992 167 I CA -0.700 60.592 61.300 -0.015 0.000 1.268 167 I CB 1.138 39.123 38.000 -0.026 0.000 1.387 167 I HN 0.018 nan 8.210 nan 0.000 0.478 168 R N 4.737 125.252 120.500 0.024 0.000 2.474 168 R HA 0.717 5.057 4.340 0.000 0.000 0.295 168 R C -1.235 175.116 176.300 0.084 0.000 0.980 168 R CA -0.702 55.418 56.100 0.033 0.000 0.934 168 R CB 2.070 32.381 30.300 0.019 0.000 1.101 168 R HN 0.330 nan 8.270 nan 0.000 0.469 169 V N 1.263 121.241 119.914 0.107 0.000 2.604 169 V HA 0.511 4.631 4.120 0.000 0.000 0.305 169 V C -0.507 175.689 176.094 0.169 0.000 1.043 169 V CA -0.579 61.843 62.300 0.202 0.000 0.888 169 V CB 1.922 33.933 31.823 0.313 0.000 0.995 169 V HN 0.786 nan 8.190 nan 0.000 0.429 170 S N 2.427 118.240 115.700 0.188 0.000 2.564 170 S HA 0.837 5.307 4.470 0.000 0.000 0.274 170 S C -0.542 174.182 174.600 0.206 0.000 1.124 170 S CA -0.267 58.023 58.200 0.150 0.000 0.869 170 S CB 2.150 65.397 63.200 0.078 0.000 1.105 170 S HN 1.026 nan 8.310 nan 0.000 0.472 171 T N 0.247 114.900 114.554 0.165 0.000 2.863 171 T HA 0.739 5.089 4.350 0.000 0.000 0.285 171 T C -0.931 173.835 174.700 0.110 0.000 1.009 171 T CA -0.696 61.502 62.100 0.163 0.000 0.989 171 T CB 1.305 70.248 68.868 0.125 0.000 1.004 171 T HN 0.398 nan 8.240 nan 0.000 0.455 172 V N 2.899 122.873 119.914 0.099 0.000 2.357 172 V HA 0.485 4.605 4.120 0.000 0.000 0.284 172 V C -0.082 176.044 176.094 0.053 0.000 1.018 172 V CA -0.763 61.580 62.300 0.073 0.000 0.841 172 V CB 1.608 33.469 31.823 0.064 0.000 0.991 172 V HN 1.095 nan 8.190 nan 0.000 0.437 173 S N 7.114 122.836 115.700 0.038 0.000 2.475 173 S HA 0.377 4.847 4.470 0.000 0.000 0.249 173 S C -2.633 171.970 174.600 0.005 0.000 1.298 173 S CA -1.141 57.068 58.200 0.015 0.000 1.125 173 S CB 0.703 63.907 63.200 0.008 0.000 1.054 173 S HN 0.620 nan 8.310 nan 0.000 0.484 174 P HA 0.377 nan 4.420 nan 0.000 0.287 174 P C 0.254 177.544 177.300 -0.018 0.000 1.307 174 P CA 0.060 63.156 63.100 -0.007 0.000 0.777 174 P CB 0.979 32.675 31.700 -0.007 0.000 0.883 200 E N 6.454 126.646 120.200 -0.014 0.000 2.376 200 E HA 0.132 4.482 4.350 0.000 0.000 0.266 200 E C -1.744 174.847 176.600 -0.015 0.000 1.009 200 E CA -1.422 54.969 56.400 -0.015 0.000 0.902 200 E CB 0.978 30.671 29.700 -0.013 0.000 0.972 200 E HN 0.262 nan 8.360 nan 0.000 0.439 201 P HA -0.134 nan 4.420 nan 0.000 0.222 201 P C 1.078 178.368 177.300 -0.016 0.000 1.147 201 P CA 1.652 64.739 63.100 -0.021 0.000 0.790 201 P CB 0.233 31.915 31.700 -0.030 0.000 0.780 202 K N 0.404 120.796 120.400 -0.014 0.000 2.283 202 K HA -0.144 4.176 4.320 0.000 0.000 0.202 202 K C 1.860 178.458 176.600 -0.003 0.000 1.048 202 K CA 1.252 57.534 56.287 -0.009 0.000 0.948 202 K CB -1.150 31.345 32.500 -0.008 0.000 0.742 202 K HN 0.175 nan 8.250 nan 0.000 0.458 203 E N 0.348 120.545 120.200 -0.005 0.000 2.072 203 E HA -0.054 4.296 4.350 0.000 0.000 0.190 203 E C 2.054 178.657 176.600 0.006 0.000 0.982 203 E CA 0.861 57.260 56.400 -0.002 0.000 0.803 203 E CB -0.140 29.555 29.700 -0.008 0.000 0.755 203 E HN 0.471 nan 8.360 nan 0.000 0.453 204 I N 1.513 122.086 120.570 0.004 0.000 2.208 204 I HA -0.224 3.947 4.170 0.000 0.000 0.245 204 I C 2.445 178.571 176.117 0.014 0.000 1.097 204 I CA 1.154 62.460 61.300 0.010 0.000 1.363 204 I CB -1.694 36.307 38.000 0.001 0.000 1.051 204 I HN -0.060 nan 8.210 nan 0.000 0.413 205 A N 1.194 124.017 122.820 0.005 0.000 1.940 205 A HA -0.215 4.105 4.320 0.000 0.000 0.219 205 A C 2.087 179.686 177.584 0.025 0.000 1.176 205 A CA 1.873 53.913 52.037 0.005 0.000 0.631 205 A CB -0.703 18.294 19.000 -0.005 0.000 0.814 205 A HN 0.450 nan 8.150 nan 0.000 0.446 206 N N 0.410 119.128 118.700 0.030 0.000 2.244 206 N HA -0.056 4.684 4.740 0.000 0.000 0.183 206 N C 1.852 177.420 175.510 0.096 0.000 1.016 206 N CA 1.427 54.507 53.050 0.051 0.000 0.866 206 N CB -0.581 37.923 38.487 0.029 0.000 0.980 206 N HN 0.481 nan 8.380 nan 0.000 0.430 207 A N 1.253 124.124 122.820 0.084 0.000 1.877 207 A HA -0.056 4.264 4.320 0.000 0.000 0.216 207 A C 2.326 180.004 177.584 0.157 0.000 1.186 207 A CA 0.910 53.031 52.037 0.139 0.000 0.620 207 A CB -0.733 18.323 19.000 0.093 0.000 0.822 207 A HN 0.168 nan 8.150 nan 0.000 0.443 208 I N -0.654 119.965 120.570 0.080 0.000 2.194 208 I HA -0.293 3.877 4.170 0.000 0.000 0.246 208 I C 2.649 178.789 176.117 0.040 0.000 1.093 208 I CA 1.891 63.215 61.300 0.040 0.000 1.355 208 I CB -0.199 37.800 38.000 -0.001 0.000 1.046 208 I HN 0.329 nan 8.210 nan 0.000 0.413 209 R N 0.956 121.494 120.500 0.064 0.000 2.081 209 R HA -0.225 4.115 4.340 0.000 0.000 0.235 209 R C 2.203 178.559 176.300 0.093 0.000 1.131 209 R CA 1.704 57.845 56.100 0.068 0.000 0.960 209 R CB -1.075 29.269 30.300 0.074 0.000 0.856 209 R HN 0.344 nan 8.270 nan 0.000 0.436 210 F N 0.230 120.188 119.950 0.013 0.000 2.095 210 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 210 F C 1.806 177.617 175.800 0.019 0.000 1.104 210 F CA 1.720 59.729 58.000 0.015 0.000 1.232 210 F CB -0.688 38.319 39.000 0.012 0.000 0.987 210 F HN -0.102 nan 8.300 nan 0.000 0.475 211 V N 2.463 122.219 119.914 -0.263 0.000 2.255 211 V HA -0.323 3.797 4.120 0.000 0.000 0.247 211 V C 2.576 178.539 176.094 -0.218 0.000 1.051 211 V CA 2.312 64.428 62.300 -0.307 0.000 1.018 211 V CB -0.943 30.826 31.823 -0.090 0.000 0.641 211 V HN 0.618 nan 8.190 nan 0.000 0.445 212 I N -2.240 118.268 120.570 -0.104 0.000 3.111 212 I HA -0.009 4.161 4.170 0.000 0.000 0.272 212 I C 1.183 177.273 176.117 -0.045 0.000 1.268 212 I CA 1.394 62.665 61.300 -0.049 0.000 1.467 212 I CB -0.452 37.555 38.000 0.011 0.000 1.087 212 I HN 0.193 nan 8.210 nan 0.000 0.467 213 D N 2.337 122.691 120.400 -0.077 0.000 2.340 213 D HA 0.321 4.961 4.640 0.000 0.000 0.217 213 D C 1.062 177.311 176.300 -0.084 0.000 1.081 213 D CA 0.140 54.112 54.000 -0.046 0.000 0.842 213 D CB 0.555 41.356 40.800 0.002 0.000 0.934 213 D HN 0.436 nan 8.370 nan 0.000 0.511 214 A N 0.568 123.289 122.820 -0.165 0.000 2.520 214 A HA 0.468 4.788 4.320 0.000 0.000 0.235 214 A C 1.299 178.833 177.584 -0.083 0.000 1.065 214 A CA 0.265 52.194 52.037 -0.179 0.000 0.764 214 A CB 0.107 18.955 19.000 -0.253 0.000 1.002 214 A HN 0.176 nan 8.150 nan 0.000 0.502 215 G N -0.244 108.525 108.800 -0.052 0.000 2.785 215 G HA2 0.366 4.326 3.960 0.000 0.000 0.256 215 G HA3 0.366 4.326 3.960 0.000 0.000 0.256 215 G C 0.990 175.875 174.900 -0.024 0.000 1.248 215 G CA 0.544 45.629 45.100 -0.024 0.000 0.914 215 G HN 1.240 nan 8.290 nan 0.000 0.580 216 E N -1.641 118.550 120.200 -0.015 0.000 2.152 216 E HA -0.078 4.272 4.350 0.000 0.000 0.192 216 E C 2.423 179.014 176.600 -0.013 0.000 0.983 216 E CA 1.926 58.317 56.400 -0.014 0.000 0.818 216 E CB -0.722 28.971 29.700 -0.011 0.000 0.758 216 E HN 0.880 nan 8.360 nan 0.000 0.467 217 T N -2.511 112.037 114.554 -0.010 0.000 3.122 217 T HA 0.263 4.613 4.350 0.000 0.000 0.250 217 T C 0.426 175.120 174.700 -0.009 0.000 1.067 217 T CA 0.556 62.652 62.100 -0.007 0.000 0.966 217 T CB 0.047 68.914 68.868 -0.002 0.000 1.002 217 T HN 0.212 nan 8.240 nan 0.000 0.542 218 T N 0.973 115.517 114.554 -0.016 0.000 2.933 218 T HA 0.555 4.905 4.350 0.000 0.000 0.305 218 T C -1.452 173.226 174.700 -0.036 0.000 1.092 218 T CA -0.828 61.260 62.100 -0.020 0.000 1.008 218 T CB 2.703 71.561 68.868 -0.017 0.000 1.102 218 T HN 0.268 nan 8.240 nan 0.000 0.469 219 Q N 1.522 121.304 119.800 -0.029 0.000 2.345 219 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 219 Q C -1.305 174.670 176.000 -0.041 0.000 1.054 219 Q CA -1.005 54.776 55.803 -0.036 0.000 0.835 219 Q CB 1.134 29.864 28.738 -0.012 0.000 1.339 219 Q HN 0.521 nan 8.270 nan 0.000 0.447 220 I N 4.024 124.553 120.570 -0.068 0.000 2.337 220 I HA 0.115 4.285 4.170 0.000 0.000 0.285 220 I C 1.190 177.312 176.117 0.009 0.000 1.041 220 I CA -0.072 61.202 61.300 -0.043 0.000 1.199 220 I CB 0.678 38.592 38.000 -0.143 0.000 1.370 220 I HN 0.863 nan 8.210 nan 0.000 0.470 221 T N 2.137 116.713 114.554 0.037 0.000 3.043 221 T HA 0.038 4.388 4.350 0.000 0.000 0.263 221 T C 0.694 175.438 174.700 0.073 0.000 1.094 221 T CA 0.337 62.470 62.100 0.055 0.000 1.127 221 T CB 0.063 68.961 68.868 0.051 0.000 0.905 221 T HN 0.499 nan 8.240 nan 0.000 0.490 222 N N -0.580 118.166 118.700 0.076 0.000 2.405 222 N HA 0.492 5.232 4.740 0.000 0.000 0.274 222 N C -2.261 173.306 175.510 0.095 0.000 1.170 222 N CA -0.748 52.351 53.050 0.082 0.000 0.848 222 N CB 2.389 40.916 38.487 0.067 0.000 1.629 222 N HN -0.013 nan 8.380 nan 0.000 0.481 223 V N 1.919 121.888 119.914 0.093 0.000 2.524 223 V HA 0.385 4.505 4.120 0.000 0.000 0.297 223 V C -1.212 174.919 176.094 0.061 0.000 1.035 223 V CA -0.886 61.472 62.300 0.096 0.000 0.867 223 V CB 1.642 33.544 31.823 0.131 0.000 1.004 223 V HN 0.673 nan 8.190 nan 0.000 0.426 224 D N 3.837 124.263 120.400 0.043 0.000 2.280 224 D HA 0.443 5.083 4.640 0.000 0.000 0.243 224 D C -0.448 175.861 176.300 0.015 0.000 1.129 224 D CA 0.016 54.031 54.000 0.025 0.000 0.848 224 D CB 2.476 43.287 40.800 0.019 0.000 1.107 224 D HN 0.272 nan 8.370 nan 0.000 0.471 225 V N 3.368 123.288 119.914 0.010 0.000 2.448 225 V HA 0.469 4.589 4.120 0.000 0.000 0.295 225 V C 0.204 176.296 176.094 -0.004 0.000 1.025 225 V CA -0.722 61.579 62.300 0.002 0.000 0.859 225 V CB 1.794 33.620 31.823 0.006 0.000 0.988 225 V HN 0.322 nan 8.190 nan 0.000 0.431 226 R N 3.593 124.088 120.500 -0.007 0.000 2.854 226 R HA 0.801 5.141 4.340 0.000 0.000 0.271 226 R C -2.455 173.839 176.300 -0.010 0.000 0.994 226 R CA -1.972 54.123 56.100 -0.008 0.000 0.945 226 R CB 1.024 31.320 30.300 -0.007 0.000 1.194 226 R HN 0.514 nan 8.270 nan 0.000 0.476 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 227 P CB 0.000 31.693 31.700 -0.011 0.000 0.726