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_B 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 PXXXXXXXXX XXXXXXXXXX XXXXXIEPKE DATA SEQUENCE IANAIRFVID AGETTQITNV DVRPRI 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 0.000 176.594 176.600 -0.010 0.000 0.988 4 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 4 K CB 0.000 32.163 32.500 -0.562 0.000 1.064 5 I N 1.387 122.036 120.570 0.132 0.000 2.465 5 I HA 0.542 4.712 4.170 0.000 0.000 0.291 5 I C -0.826 175.472 176.117 0.302 0.000 1.014 5 I CA -0.144 61.298 61.300 0.237 0.000 1.093 5 I CB 1.977 40.110 38.000 0.221 0.000 1.267 5 I HN 0.785 nan 8.210 nan 0.000 0.431 6 A N 5.669 128.661 122.820 0.287 0.000 2.401 6 A HA 0.919 5.239 4.320 0.000 0.000 0.310 6 A C -1.453 176.217 177.584 0.143 0.000 1.075 6 A CA -0.601 51.522 52.037 0.144 0.000 0.746 6 A CB 1.672 20.634 19.000 -0.064 0.000 1.277 6 A HN 0.380 nan 8.150 nan 0.000 0.425 7 V N 2.059 121.998 119.914 0.041 0.000 2.483 7 V HA 0.516 4.636 4.120 0.000 0.000 0.297 7 V C -0.740 175.320 176.094 -0.057 0.000 1.027 7 V CA -0.449 61.871 62.300 0.033 0.000 0.855 7 V CB 1.538 33.348 31.823 -0.022 0.000 0.995 7 V HN 0.682 nan 8.190 nan 0.000 0.424 8 V N 4.117 124.014 119.914 -0.027 0.000 2.444 8 V HA 0.574 4.694 4.120 0.000 0.000 0.294 8 V C 0.410 176.488 176.094 -0.028 0.000 1.022 8 V CA -0.437 61.827 62.300 -0.061 0.000 0.850 8 V CB 2.156 33.946 31.823 -0.054 0.000 0.992 8 V HN 0.996 nan 8.190 nan 0.000 0.426 9 T N 0.586 115.120 114.554 -0.033 0.000 2.897 9 T HA 0.595 4.945 4.350 0.000 0.000 0.278 9 T C 1.113 175.820 174.700 0.012 0.000 0.981 9 T CA 0.206 62.313 62.100 0.011 0.000 0.973 9 T CB 1.408 70.307 68.868 0.052 0.000 1.092 9 T HN 1.940 nan 8.240 nan 0.000 0.543 10 G N -0.037 108.775 108.800 0.021 0.000 2.321 10 G HA2 -0.131 3.829 3.960 0.000 0.000 0.287 10 G HA3 -0.131 3.829 3.960 0.000 0.000 0.287 10 G C 1.011 175.915 174.900 0.005 0.000 1.018 10 G CA 0.359 45.468 45.100 0.015 0.000 0.855 10 G HN 1.515 nan 8.290 nan 0.000 0.507 11 A N -0.636 122.188 122.820 0.007 0.000 2.125 11 A HA 0.189 4.509 4.320 0.000 0.000 0.219 11 A C 2.405 179.987 177.584 -0.003 0.000 1.156 11 A CA 2.446 54.482 52.037 -0.001 0.000 0.671 11 A CB -0.352 18.652 19.000 0.006 0.000 0.794 11 A HN 1.503 nan 8.150 nan 0.000 0.459 12 T N -3.736 110.826 114.554 0.015 0.000 3.054 12 T HA 0.425 4.775 4.350 0.000 0.000 0.255 12 T C 0.914 175.600 174.700 -0.024 0.000 1.035 12 T CA 0.330 62.444 62.100 0.023 0.000 0.941 12 T CB 0.109 69.061 68.868 0.140 0.000 1.026 12 T HN 0.387 nan 8.240 nan 0.000 0.533 13 G N 0.294 109.082 108.800 -0.021 0.000 2.616 13 G HA2 0.466 4.426 3.960 0.000 0.000 0.268 13 G HA3 0.466 4.426 3.960 0.000 0.000 0.268 13 G C 1.148 176.006 174.900 -0.070 0.000 1.213 13 G CA -0.336 44.745 45.100 -0.030 0.000 0.926 13 G HN 0.242 nan 8.290 nan 0.000 0.523 14 G N -0.341 108.422 108.800 -0.062 0.000 2.440 14 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 14 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 14 G C 1.787 176.656 174.900 -0.052 0.000 1.154 14 G CA 1.142 46.201 45.100 -0.068 0.000 0.767 14 G HN 0.494 nan 8.290 nan 0.000 0.552 15 M N 0.526 120.107 119.600 -0.031 0.000 2.067 15 M HA 0.000 4.480 4.480 0.000 0.000 0.260 15 M C 2.921 179.203 176.300 -0.030 0.000 1.069 15 M CA 1.575 56.862 55.300 -0.021 0.000 1.117 15 M CB -0.599 31.998 32.600 -0.006 0.000 1.334 15 M HN 0.302 nan 8.290 nan 0.000 0.407 16 G N 0.464 109.246 108.800 -0.031 0.000 2.469 16 G HA2 -0.223 3.738 3.960 0.000 0.000 0.219 16 G HA3 -0.223 3.738 3.960 0.000 0.000 0.219 16 G C 1.415 176.288 174.900 -0.044 0.000 1.150 16 G CA 1.002 46.082 45.100 -0.033 0.000 0.763 16 G HN 0.409 nan 8.290 nan 0.000 0.561 17 I N 0.578 121.110 120.570 -0.063 0.000 2.179 17 I HA -0.133 4.037 4.170 0.000 0.000 0.242 17 I C 2.699 178.784 176.117 -0.054 0.000 1.088 17 I CA 1.187 62.443 61.300 -0.074 0.000 1.357 17 I CB -0.120 37.803 38.000 -0.128 0.000 1.051 17 I HN 0.098 nan 8.210 nan 0.000 0.409 18 E N 0.654 120.824 120.200 -0.049 0.000 2.152 18 E HA -0.122 4.228 4.350 0.000 0.000 0.192 18 E C 2.274 178.854 176.600 -0.033 0.000 0.983 18 E CA 1.108 57.487 56.400 -0.035 0.000 0.818 18 E CB -0.180 29.503 29.700 -0.028 0.000 0.758 18 E HN 0.556 nan 8.360 nan 0.000 0.467 19 I N 0.597 121.144 120.570 -0.037 0.000 2.202 19 I HA -0.223 3.947 4.170 0.000 0.000 0.242 19 I C 2.402 178.485 176.117 -0.056 0.000 1.091 19 I CA 0.682 61.955 61.300 -0.045 0.000 1.368 19 I CB -0.315 37.655 38.000 -0.049 0.000 1.058 19 I HN -0.088 nan 8.210 nan 0.000 0.410 20 V N 1.080 120.964 119.914 -0.050 0.000 2.332 20 V HA -0.300 3.820 4.120 0.000 0.000 0.248 20 V C 2.432 178.503 176.094 -0.038 0.000 1.055 20 V CA 1.843 64.115 62.300 -0.048 0.000 1.038 20 V CB -0.752 31.048 31.823 -0.038 0.000 0.651 20 V HN 0.401 nan 8.190 nan 0.000 0.450 21 K N -0.174 120.207 120.400 -0.031 0.000 2.097 21 K HA -0.231 4.089 4.320 0.000 0.000 0.206 21 K C 1.921 178.512 176.600 -0.015 0.000 1.049 21 K CA 1.928 58.202 56.287 -0.021 0.000 0.933 21 K CB -0.236 32.253 32.500 -0.019 0.000 0.717 21 K HN 0.602 nan 8.250 nan 0.000 0.442 22 D N 0.828 121.216 120.400 -0.020 0.000 2.120 22 D HA -0.059 4.581 4.640 0.000 0.000 0.202 22 D C 1.898 178.191 176.300 -0.012 0.000 0.972 22 D CA 0.576 54.570 54.000 -0.011 0.000 0.837 22 D CB 0.116 40.910 40.800 -0.010 0.000 0.989 22 D HN -0.008 nan 8.370 nan 0.000 0.469 23 L N 0.655 121.844 121.223 -0.057 0.000 2.131 23 L HA -0.124 4.216 4.340 0.000 0.000 0.210 23 L C 2.430 179.307 176.870 0.011 0.000 1.092 23 L CA 1.266 56.036 54.840 -0.116 0.000 0.759 23 L CB -0.722 41.166 42.059 -0.285 0.000 0.903 23 L HN 0.217 nan 8.230 nan 0.000 0.435 24 S N -0.440 115.263 115.700 0.005 0.000 2.500 24 S HA -0.157 4.313 4.470 0.000 0.000 0.239 24 S C 1.901 176.530 174.600 0.048 0.000 0.989 24 S CA 0.499 58.717 58.200 0.030 0.000 0.951 24 S CB -0.355 62.843 63.200 -0.003 0.000 0.759 24 S HN 0.405 nan 8.310 nan 0.000 0.523 25 R N 1.678 122.211 120.500 0.055 0.000 2.127 25 R HA -0.081 4.259 4.340 0.000 0.000 0.238 25 R C 0.766 177.104 176.300 0.063 0.000 1.134 25 R CA 1.635 57.765 56.100 0.051 0.000 0.975 25 R CB -0.250 30.079 30.300 0.047 0.000 0.865 25 R HN 0.748 nan 8.270 nan 0.000 0.447 26 D N -2.870 117.606 120.400 0.127 0.000 2.538 26 D HA 0.078 4.718 4.640 0.000 0.000 0.241 26 D C -0.458 175.817 176.300 -0.042 0.000 1.297 26 D CA -0.263 53.767 54.000 0.050 0.000 0.804 26 D CB -0.099 40.709 40.800 0.014 0.000 1.122 26 D HN 0.080 nan 8.370 nan 0.000 0.519 27 H N -0.296 118.771 119.070 -0.006 0.000 2.768 27 H HA 0.547 5.103 4.556 0.000 0.000 0.371 27 H C -0.347 174.972 175.328 -0.016 0.000 1.151 27 H CA -0.652 55.396 56.048 -0.000 0.000 1.165 27 H CB 1.987 31.753 29.762 0.005 0.000 1.722 27 H HN -0.140 nan 8.280 nan 0.000 0.543 28 I N 2.328 122.957 120.570 0.098 0.000 2.556 28 I HA 0.101 4.271 4.170 0.000 0.000 0.284 28 I C -0.377 175.754 176.117 0.025 0.000 1.114 28 I CA -0.127 61.181 61.300 0.013 0.000 1.418 28 I CB 0.473 38.465 38.000 -0.014 0.000 1.394 28 I HN 0.178 nan 8.210 nan 0.000 0.552 29 V N 7.590 127.453 119.914 -0.085 0.000 2.384 29 V HA 0.227 4.347 4.120 0.000 0.000 0.287 29 V C -0.695 175.286 176.094 -0.189 0.000 1.020 29 V CA -0.703 61.560 62.300 -0.061 0.000 0.850 29 V CB 0.964 32.757 31.823 -0.049 0.000 0.987 29 V HN 0.373 nan 8.190 nan 0.000 0.436 30 Y N 3.125 123.425 120.300 0.000 0.000 2.504 30 Y HA 0.555 5.105 4.550 0.000 0.000 0.351 30 Y C 0.756 176.647 175.900 -0.014 0.000 0.988 30 Y CA -0.253 57.845 58.100 -0.003 0.000 1.239 30 Y CB 1.103 39.562 38.460 -0.001 0.000 1.128 30 Y HN 0.704 nan 8.280 nan 0.000 0.525 31 A N 5.519 128.374 122.820 0.058 0.000 2.280 31 A HA 0.584 4.904 4.320 0.000 0.000 0.320 31 A C -1.008 176.607 177.584 0.052 0.000 1.366 31 A CA -0.628 51.431 52.037 0.036 0.000 0.938 31 A CB -0.210 18.791 19.000 0.001 0.000 1.157 31 A HN 0.665 nan 8.150 nan 0.000 0.536 32 L N 2.889 124.144 121.223 0.052 0.000 2.265 32 L HA 0.672 5.012 4.340 0.000 0.000 0.288 32 L C 0.861 177.752 176.870 0.035 0.000 1.058 32 L CA 0.748 55.617 54.840 0.047 0.000 0.809 32 L CB 1.272 43.358 42.059 0.044 0.000 1.179 32 L HN 0.790 nan 8.230 nan 0.000 0.429 33 G N 0.907 109.729 108.800 0.036 0.000 2.788 33 G HA2 0.619 4.579 3.960 0.000 0.000 0.293 33 G HA3 0.619 4.579 3.960 0.000 0.000 0.293 33 G C 0.168 175.089 174.900 0.035 0.000 1.392 33 G CA 0.032 45.153 45.100 0.035 0.000 0.810 33 G HN 0.457 nan 8.290 nan 0.000 0.508 34 R N -0.451 120.071 120.500 0.037 0.000 2.064 34 R HA 0.239 4.579 4.340 0.000 0.000 0.221 34 R C 1.132 177.451 176.300 0.031 0.000 1.136 34 R CA 1.220 57.338 56.100 0.031 0.000 0.980 34 R CB -1.068 29.248 30.300 0.027 0.000 0.876 34 R HN 0.631 nan 8.270 nan 0.000 0.437 35 N N 1.601 120.331 118.700 0.050 0.000 2.405 35 N HA 0.064 4.804 4.740 0.000 0.000 0.260 35 N C -2.003 173.510 175.510 0.006 0.000 1.152 35 N CA -2.001 51.066 53.050 0.028 0.000 0.948 35 N CB 1.766 40.299 38.487 0.077 0.000 1.111 35 N HN 0.028 nan 8.380 nan 0.000 0.485 36 P HA -0.065 nan 4.420 nan 0.000 0.218 36 P C 1.023 178.299 177.300 -0.041 0.000 1.149 36 P CA 1.466 64.554 63.100 -0.021 0.000 0.817 36 P CB 0.247 31.933 31.700 -0.024 0.000 0.785 37 E N -0.280 119.857 120.200 -0.106 0.000 2.072 37 E HA -0.222 4.128 4.350 0.000 0.000 0.190 37 E C 1.937 178.476 176.600 -0.102 0.000 0.982 37 E CA 1.121 57.438 56.400 -0.137 0.000 0.803 37 E CB -1.868 27.701 29.700 -0.218 0.000 0.755 37 E HN 0.395 nan 8.360 nan 0.000 0.453 38 H N 0.138 119.207 119.070 -0.003 0.000 2.456 38 H HA 0.099 4.655 4.556 0.000 0.000 0.296 38 H C 2.292 177.616 175.328 -0.005 0.000 1.079 38 H CA 1.194 57.240 56.048 -0.004 0.000 1.322 38 H CB -0.110 29.651 29.762 -0.003 0.000 1.388 38 H HN 0.313 nan 8.280 nan 0.000 0.538 39 L N -0.182 121.097 121.223 0.093 0.000 2.072 39 L HA -0.078 4.262 4.340 0.000 0.000 0.205 39 L C 2.823 179.711 176.870 0.030 0.000 1.079 39 L CA 0.859 55.730 54.840 0.052 0.000 0.752 39 L CB -0.487 41.592 42.059 0.034 0.000 0.906 39 L HN 0.200 nan 8.230 nan 0.000 0.436 40 A N 0.306 123.137 122.820 0.019 0.000 1.877 40 A HA -0.191 4.129 4.320 0.000 0.000 0.216 40 A C 2.560 180.154 177.584 0.017 0.000 1.186 40 A CA 1.814 53.857 52.037 0.009 0.000 0.620 40 A CB -0.759 18.239 19.000 -0.003 0.000 0.822 40 A HN 0.390 nan 8.150 nan 0.000 0.443 41 A N -0.175 122.666 122.820 0.035 0.000 1.873 41 A HA -0.130 4.190 4.320 0.000 0.000 0.218 41 A C 2.182 179.784 177.584 0.030 0.000 1.193 41 A CA 1.690 53.753 52.037 0.044 0.000 0.629 41 A CB -0.748 18.307 19.000 0.091 0.000 0.826 41 A HN 0.489 nan 8.150 nan 0.000 0.447 42 L N -0.899 120.344 121.223 0.034 0.000 2.131 42 L HA -0.180 4.160 4.340 0.000 0.000 0.210 42 L C 2.973 179.839 176.870 -0.006 0.000 1.092 42 L CA 0.875 55.722 54.840 0.011 0.000 0.759 42 L CB -0.506 41.559 42.059 0.010 0.000 0.903 42 L HN 0.461 nan 8.230 nan 0.000 0.435 43 A N 0.164 122.982 122.820 -0.004 0.000 2.121 43 A HA -0.163 4.157 4.320 0.000 0.000 0.218 43 A C 2.279 179.854 177.584 -0.016 0.000 1.154 43 A CA 1.615 53.642 52.037 -0.017 0.000 0.679 43 A CB -0.608 18.385 19.000 -0.012 0.000 0.795 43 A HN 0.488 nan 8.150 nan 0.000 0.458 44 E N -0.176 120.019 120.200 -0.008 0.000 2.482 44 E HA 0.241 4.591 4.350 0.000 0.000 0.196 44 E C 0.546 177.140 176.600 -0.011 0.000 1.047 44 E CA 0.414 56.809 56.400 -0.008 0.000 0.869 44 E CB -0.726 28.973 29.700 -0.002 0.000 0.836 44 E HN 0.737 nan 8.360 nan 0.000 0.520 45 I N 1.944 122.505 120.570 -0.015 0.000 2.396 45 I HA 0.373 4.543 4.170 0.000 0.000 0.289 45 I C 0.991 177.093 176.117 -0.025 0.000 1.056 45 I CA -0.411 60.878 61.300 -0.017 0.000 1.365 45 I CB 1.041 39.030 38.000 -0.018 0.000 1.407 45 I HN 0.377 nan 8.210 nan 0.000 0.509 46 E N 4.902 125.089 120.200 -0.020 0.000 2.694 46 E HA 0.293 4.643 4.350 0.000 0.000 0.250 46 E C 1.242 177.822 176.600 -0.034 0.000 0.963 46 E CA 0.491 56.876 56.400 -0.024 0.000 0.949 46 E CB -0.136 29.555 29.700 -0.016 0.000 0.911 46 E HN 1.086 nan 8.360 nan 0.000 0.500 47 G N 0.951 109.721 108.800 -0.050 0.000 2.195 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 47 G C 0.527 175.353 174.900 -0.123 0.000 0.984 47 G CA 0.077 45.133 45.100 -0.074 0.000 0.633 47 G HN 1.390 nan 8.290 nan 0.000 0.525 48 V N 1.586 121.438 119.914 -0.103 0.000 2.432 48 V HA 0.630 4.750 4.120 0.000 0.000 0.271 48 V C 0.627 176.628 176.094 -0.155 0.000 1.046 48 V CA 0.593 62.818 62.300 -0.126 0.000 0.945 48 V CB 0.949 32.728 31.823 -0.072 0.000 0.992 48 V HN 0.758 nan 8.190 nan 0.000 0.471 49 E N 8.124 128.168 120.200 -0.261 0.000 2.035 49 E HA 0.480 4.830 4.350 0.000 0.000 0.271 49 E C -2.614 173.930 176.600 -0.094 0.000 0.953 49 E CA -2.032 54.221 56.400 -0.245 0.000 0.777 49 E CB 0.904 30.262 29.700 -0.569 0.000 1.104 49 E HN 0.598 nan 8.360 nan 0.000 0.408 50 P HA 0.404 nan 4.420 nan 0.000 0.280 50 P C -0.438 176.886 177.300 0.040 0.000 1.244 50 P CA -0.229 62.876 63.100 0.008 0.000 0.784 50 P CB 0.902 32.605 31.700 0.006 0.000 0.913 51 I N 1.982 122.586 120.570 0.056 0.000 2.466 51 I HA 0.237 4.407 4.170 0.000 0.000 0.279 51 I C 0.677 176.820 176.117 0.045 0.000 1.033 51 I CA -0.736 60.602 61.300 0.063 0.000 1.123 51 I CB 1.577 39.631 38.000 0.090 0.000 1.237 51 I HN 0.313 nan 8.210 nan 0.000 0.460 52 E N 4.539 124.759 120.200 0.034 0.000 2.376 52 E HA 0.248 4.598 4.350 0.000 0.000 0.266 52 E C -0.621 175.995 176.600 0.027 0.000 1.009 52 E CA 0.274 56.690 56.400 0.027 0.000 0.902 52 E CB 0.904 30.616 29.700 0.020 0.000 0.972 52 E HN 0.531 nan 8.360 nan 0.000 0.439 53 S N 3.687 119.402 115.700 0.025 0.000 2.543 53 S HA 0.081 4.551 4.470 0.000 0.000 0.271 53 S C -1.685 172.927 174.600 0.019 0.000 1.148 53 S CA -0.973 57.241 58.200 0.023 0.000 0.914 53 S CB 1.463 64.680 63.200 0.027 0.000 1.096 53 S HN 0.586 nan 8.310 nan 0.000 0.471 54 D N 4.708 125.117 120.400 0.015 0.000 2.441 54 D HA 0.180 4.820 4.640 0.000 0.000 0.221 54 D C 1.132 177.440 176.300 0.013 0.000 1.156 54 D CA -0.352 53.656 54.000 0.012 0.000 0.896 54 D CB 0.418 41.224 40.800 0.010 0.000 1.028 54 D HN 0.649 nan 8.370 nan 0.000 0.509 55 I N 3.541 124.120 120.570 0.015 0.000 2.252 55 I HA -0.235 3.935 4.170 0.000 0.000 0.245 55 I C 1.866 177.991 176.117 0.013 0.000 1.102 55 I CA 0.672 61.982 61.300 0.017 0.000 1.385 55 I CB 0.401 38.414 38.000 0.023 0.000 1.064 55 I HN 0.221 nan 8.210 nan 0.000 0.414 56 V N 1.797 121.717 119.914 0.010 0.000 2.282 56 V HA -0.369 3.751 4.120 0.000 0.000 0.249 56 V C 3.006 179.105 176.094 0.009 0.000 1.057 56 V CA 2.761 65.067 62.300 0.010 0.000 1.032 56 V CB -1.417 30.413 31.823 0.011 0.000 0.645 56 V HN 0.601 nan 8.190 nan 0.000 0.447 57 K N -0.291 120.114 120.400 0.008 0.000 2.001 57 K HA -0.206 4.114 4.320 0.000 0.000 0.208 57 K C 1.978 178.582 176.600 0.007 0.000 1.048 57 K CA 1.738 58.029 56.287 0.007 0.000 0.932 57 K CB -0.832 31.672 32.500 0.006 0.000 0.715 57 K HN 0.644 nan 8.250 nan 0.000 0.437 58 E N -0.054 120.151 120.200 0.008 0.000 2.085 58 E HA -0.105 4.245 4.350 0.000 0.000 0.194 58 E C 2.093 178.697 176.600 0.007 0.000 0.994 58 E CA 1.372 57.777 56.400 0.008 0.000 0.801 58 E CB -0.072 29.634 29.700 0.010 0.000 0.743 58 E HN 0.272 nan 8.360 nan 0.000 0.453 59 V N 0.644 120.563 119.914 0.008 0.000 2.379 59 V HA -0.143 3.977 4.120 0.000 0.000 0.243 59 V C 2.064 178.161 176.094 0.004 0.000 1.035 59 V CA 1.095 63.399 62.300 0.007 0.000 1.035 59 V CB -0.165 31.664 31.823 0.010 0.000 0.673 59 V HN 0.245 nan 8.190 nan 0.000 0.457 60 L N -0.613 120.613 121.223 0.005 0.000 2.049 60 L HA -0.064 4.276 4.340 0.000 0.000 0.203 60 L C 2.442 179.315 176.870 0.004 0.000 1.074 60 L CA 1.688 56.531 54.840 0.004 0.000 0.749 60 L CB -0.494 41.570 42.059 0.008 0.000 0.907 60 L HN 0.347 nan 8.230 nan 0.000 0.439 61 E N 0.200 120.402 120.200 0.004 0.000 2.045 61 E HA -0.123 4.227 4.350 0.000 0.000 0.190 61 E C 1.847 178.448 176.600 0.002 0.000 0.968 61 E CA 0.485 56.886 56.400 0.002 0.000 0.813 61 E CB 0.126 29.827 29.700 0.001 0.000 0.780 61 E HN 0.357 nan 8.360 nan 0.000 0.455 62 E N -0.083 120.119 120.200 0.003 0.000 2.515 62 E HA -0.020 4.330 4.350 0.000 0.000 0.201 62 E C 0.817 177.418 176.600 0.002 0.000 1.071 62 E CA 0.449 56.851 56.400 0.003 0.000 0.880 62 E CB 0.074 29.776 29.700 0.003 0.000 0.828 62 E HN 0.414 nan 8.360 nan 0.000 0.540 63 G N 0.187 108.988 108.800 0.002 0.000 2.168 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 63 G C 0.401 175.302 174.900 0.001 0.000 0.997 63 G CA 0.108 45.209 45.100 0.002 0.000 0.708 63 G HN 0.718 nan 8.290 nan 0.000 0.520 64 G N -2.701 106.100 108.800 0.001 0.000 2.358 64 G HA2 0.503 4.463 3.960 0.000 0.000 0.303 64 G HA3 0.503 4.463 3.960 0.000 0.000 0.303 64 G C -0.903 173.996 174.900 -0.002 0.000 1.537 64 G CA -0.009 45.090 45.100 -0.002 0.000 0.928 64 G HN 1.212 nan 8.290 nan 0.000 0.656 65 V N 1.439 121.350 119.914 -0.005 0.000 2.432 65 V HA 0.226 4.346 4.120 0.000 0.000 0.271 65 V C 1.370 177.458 176.094 -0.011 0.000 1.046 65 V CA 0.409 62.707 62.300 -0.003 0.000 0.945 65 V CB 1.295 33.119 31.823 0.001 0.000 0.992 65 V HN 0.899 nan 8.190 nan 0.000 0.471 66 D N 3.420 123.819 120.400 -0.001 0.000 2.104 66 D HA -0.156 4.485 4.640 0.000 0.000 0.194 66 D C 1.814 178.109 176.300 -0.007 0.000 0.994 66 D CA 1.610 55.609 54.000 -0.001 0.000 0.830 66 D CB 0.175 40.980 40.800 0.008 0.000 0.959 66 D HN 0.584 nan 8.370 nan 0.000 0.452 67 K N -0.435 119.968 120.400 0.005 0.000 2.525 67 K HA 0.092 4.412 4.320 0.000 0.000 0.192 67 K C 1.126 177.677 176.600 -0.082 0.000 1.029 67 K CA 0.188 56.484 56.287 0.014 0.000 1.029 67 K CB 0.291 32.843 32.500 0.087 0.000 0.814 67 K HN 0.262 nan 8.250 nan 0.000 0.503 68 L N -0.132 121.023 121.223 -0.114 0.000 2.640 68 L HA 0.091 4.431 4.340 0.000 0.000 0.230 68 L C 1.532 178.315 176.870 -0.145 0.000 1.123 68 L CA 0.182 54.896 54.840 -0.209 0.000 0.900 68 L CB 0.110 42.078 42.059 -0.152 0.000 1.146 68 L HN 0.042 nan 8.230 nan 0.000 0.484 69 K N 0.305 120.654 120.400 -0.085 0.000 2.228 69 K HA 0.019 4.339 4.320 0.000 0.000 0.202 69 K C 0.848 177.420 176.600 -0.046 0.000 1.051 69 K CA 0.635 56.891 56.287 -0.053 0.000 0.960 69 K CB 0.153 32.636 32.500 -0.028 0.000 0.743 69 K HN 0.220 nan 8.250 nan 0.000 0.458 70 N N 1.032 119.703 118.700 -0.048 0.000 2.322 70 N HA 0.076 4.816 4.740 0.000 0.000 0.216 70 N C -0.515 174.976 175.510 -0.032 0.000 1.144 70 N CA 0.271 53.305 53.050 -0.027 0.000 0.830 70 N CB 0.229 38.711 38.487 -0.008 0.000 1.034 70 N HN 0.095 nan 8.380 nan 0.000 0.484 71 L N 1.099 122.282 121.223 -0.068 0.000 2.281 71 L HA 0.198 4.538 4.340 0.000 0.000 0.285 71 L C 0.624 177.492 176.870 -0.004 0.000 1.074 71 L CA -0.446 54.361 54.840 -0.056 0.000 0.817 71 L CB 0.941 42.913 42.059 -0.144 0.000 1.168 71 L HN 0.033 nan 8.230 nan 0.000 0.434 72 D N -0.963 119.471 120.400 0.056 0.000 2.360 72 D HA 0.041 4.681 4.640 0.000 0.000 0.210 72 D C 0.040 176.427 176.300 0.146 0.000 1.047 72 D CA 0.212 54.267 54.000 0.092 0.000 0.854 72 D CB 0.219 41.091 40.800 0.121 0.000 0.936 72 D HN 0.392 nan 8.370 nan 0.000 0.514 73 H N -0.779 118.286 119.070 -0.008 0.000 2.689 73 H HA 0.611 5.167 4.556 0.000 0.000 0.346 73 H C -1.337 173.993 175.328 0.004 0.000 1.037 73 H CA -0.878 55.171 56.048 0.002 0.000 1.234 73 H CB 2.084 31.851 29.762 0.008 0.000 1.572 73 H HN -0.190 nan 8.280 nan 0.000 0.524 74 V N 4.027 123.969 119.914 0.046 0.000 2.443 74 V HA 0.116 4.236 4.120 0.000 0.000 0.293 74 V C -0.120 176.009 176.094 0.058 0.000 1.021 74 V CA -0.582 61.751 62.300 0.055 0.000 0.848 74 V CB 1.687 33.514 31.823 0.007 0.000 0.998 74 V HN 0.888 nan 8.190 nan 0.000 0.424 75 D N 1.959 122.423 120.400 0.108 0.000 2.271 75 D HA 0.070 4.710 4.640 0.000 0.000 0.206 75 D C 0.320 176.677 176.300 0.095 0.000 0.967 75 D CA 0.888 54.949 54.000 0.102 0.000 0.867 75 D CB 0.378 41.247 40.800 0.115 0.000 0.960 75 D HN 0.585 nan 8.370 nan 0.000 0.509 76 T N 0.578 115.190 114.554 0.095 0.000 3.011 76 T HA 0.444 4.794 4.350 0.000 0.000 0.303 76 T C -1.437 173.229 174.700 -0.056 0.000 0.997 76 T CA -0.711 61.400 62.100 0.019 0.000 1.007 76 T CB 1.963 70.829 68.868 -0.002 0.000 1.017 76 T HN -0.101 nan 8.240 nan 0.000 0.443 77 L N 4.373 125.520 121.223 -0.127 0.000 2.325 77 L HA 0.826 5.166 4.340 0.000 0.000 0.281 77 L C -1.325 175.315 176.870 -0.384 0.000 1.004 77 L CA -0.589 54.103 54.840 -0.247 0.000 0.823 77 L CB 1.419 43.316 42.059 -0.270 0.000 1.236 77 L HN 0.477 nan 8.230 nan 0.000 0.415 78 V N 4.951 124.643 119.914 -0.371 0.000 2.409 78 V HA 0.415 4.535 4.120 0.000 0.000 0.291 78 V C -0.475 175.404 176.094 -0.358 0.000 1.020 78 V CA -0.597 61.509 62.300 -0.323 0.000 0.848 78 V CB 1.172 32.891 31.823 -0.172 0.000 0.990 78 V HN 0.657 nan 8.190 nan 0.000 0.430 79 H N 4.444 123.429 119.070 -0.140 0.000 2.820 79 H HA 0.513 5.069 4.556 0.000 0.000 0.278 79 H C 0.540 175.855 175.328 -0.023 0.000 1.142 79 H CA 0.100 56.101 56.048 -0.079 0.000 1.346 79 H CB 1.558 31.276 29.762 -0.075 0.000 1.438 79 H HN 0.752 nan 8.280 nan 0.000 0.473 80 A N 2.722 125.584 122.820 0.069 0.000 2.551 80 A HA 0.457 4.778 4.320 0.000 0.000 0.252 80 A C 1.419 179.028 177.584 0.042 0.000 1.199 80 A CA 0.296 52.361 52.037 0.046 0.000 0.972 80 A CB 0.372 19.378 19.000 0.009 0.000 1.153 80 A HN 0.640 nan 8.150 nan 0.000 0.559 94 V N 2.758 122.841 119.914 0.281 0.000 2.490 94 V HA -0.055 4.065 4.120 0.000 0.000 0.250 94 V C 2.688 179.001 176.094 0.365 0.000 1.061 94 V CA 2.217 64.698 62.300 0.302 0.000 1.064 94 V CB -0.771 31.175 31.823 0.205 0.000 0.670 94 V HN 0.588 nan 8.190 nan 0.000 0.461 95 A N -0.399 122.590 122.820 0.282 0.000 1.929 95 A HA -0.211 4.109 4.320 0.000 0.000 0.216 95 A C 2.229 179.956 177.584 0.238 0.000 1.176 95 A CA 1.661 53.854 52.037 0.260 0.000 0.628 95 A CB -0.416 18.674 19.000 0.151 0.000 0.816 95 A HN 0.606 nan 8.150 nan 0.000 0.444 96 E N -1.050 119.259 120.200 0.183 0.000 2.058 96 E HA -0.251 4.099 4.350 0.000 0.000 0.194 96 E C 1.715 178.405 176.600 0.151 0.000 0.997 96 E CA 1.543 58.023 56.400 0.133 0.000 0.801 96 E CB -0.308 29.412 29.700 0.033 0.000 0.746 96 E HN 0.742 nan 8.360 nan 0.000 0.450 97 W N 0.367 121.695 121.300 0.047 0.000 2.321 97 W HA -0.209 4.451 4.660 0.000 0.000 0.306 97 W C 2.537 179.034 176.519 -0.036 0.000 1.217 97 W CA 1.476 58.805 57.345 -0.027 0.000 1.257 97 W CB -0.254 29.120 29.460 -0.144 0.000 1.145 97 W HN 0.310 nan 8.180 nan 0.000 0.509 98 H N -1.014 118.235 119.070 0.298 0.000 2.428 98 H HA -0.008 4.548 4.556 0.000 0.000 0.296 98 H C 2.135 177.543 175.328 0.133 0.000 1.062 98 H CA 1.608 57.765 56.048 0.182 0.000 1.350 98 H CB -0.714 29.120 29.762 0.121 0.000 1.403 98 H HN 0.198 nan 8.280 nan 0.000 0.533 99 A N 0.848 123.806 122.820 0.231 0.000 1.854 99 A HA -0.158 4.162 4.320 0.000 0.000 0.214 99 A C 2.165 179.786 177.584 0.063 0.000 1.192 99 A CA 1.088 53.195 52.037 0.116 0.000 0.611 99 A CB -0.675 18.370 19.000 0.075 0.000 0.832 99 A HN 0.411 nan 8.150 nan 0.000 0.442 100 H N -0.251 118.847 119.070 0.046 0.000 2.290 100 H HA -0.069 4.487 4.556 0.000 0.000 0.298 100 H C 2.134 177.484 175.328 0.037 0.000 1.087 100 H CA 2.020 58.077 56.048 0.014 0.000 1.291 100 H CB -0.257 29.474 29.762 -0.052 0.000 1.369 100 H HN 0.373 nan 8.280 nan 0.000 0.492 101 L N 0.358 121.703 121.223 0.203 0.000 2.083 101 L HA -0.179 4.161 4.340 0.000 0.000 0.209 101 L C 2.214 179.141 176.870 0.095 0.000 1.083 101 L CA 0.968 55.897 54.840 0.149 0.000 0.752 101 L CB -0.276 41.888 42.059 0.174 0.000 0.899 101 L HN 0.153 nan 8.230 nan 0.000 0.433 102 D N -0.171 120.291 120.400 0.103 0.000 2.097 102 D HA -0.174 4.466 4.640 0.000 0.000 0.195 102 D C 1.973 178.290 176.300 0.028 0.000 0.989 102 D CA 1.116 55.159 54.000 0.071 0.000 0.827 102 D CB -0.020 40.831 40.800 0.085 0.000 0.966 102 D HN 0.087 nan 8.370 nan 0.000 0.456 103 L N 0.606 121.836 121.223 0.012 0.000 2.162 103 L HA 0.057 4.397 4.340 0.000 0.000 0.205 103 L C 1.299 178.158 176.870 -0.018 0.000 1.086 103 L CA 1.418 56.247 54.840 -0.017 0.000 0.778 103 L CB -0.471 41.554 42.059 -0.057 0.000 0.928 103 L HN -0.106 nan 8.230 nan 0.000 0.446 104 N N -1.376 117.321 118.700 -0.005 0.000 2.457 104 N HA -0.012 4.728 4.740 0.000 0.000 0.180 104 N C 1.331 176.832 175.510 -0.014 0.000 1.050 104 N CA 1.318 54.372 53.050 0.006 0.000 0.906 104 N CB 0.486 39.001 38.487 0.047 0.000 0.968 104 N HN 0.307 nan 8.380 nan 0.000 0.445 105 V N -0.603 119.299 119.914 -0.019 0.000 3.177 105 V HA 0.205 4.325 4.120 0.000 0.000 0.219 105 V C 1.832 177.885 176.094 -0.067 0.000 1.344 105 V CA -0.023 62.247 62.300 -0.049 0.000 1.324 105 V CB 0.274 32.085 31.823 -0.020 0.000 1.165 105 V HN -0.026 nan 8.190 nan 0.000 0.510 106 I N 0.268 120.817 120.570 -0.034 0.000 2.333 106 I HA -0.102 4.069 4.170 0.000 0.000 0.246 106 I C 2.415 178.500 176.117 -0.054 0.000 1.106 106 I CA 0.970 62.250 61.300 -0.034 0.000 1.411 106 I CB -0.215 37.785 38.000 0.001 0.000 1.082 106 I HN 0.132 nan 8.210 nan 0.000 0.420 107 V N 2.035 121.922 119.914 -0.046 0.000 2.287 107 V HA -0.170 3.950 4.120 0.000 0.000 0.248 107 V C -0.284 175.738 176.094 -0.121 0.000 1.053 107 V CA 2.377 64.647 62.300 -0.050 0.000 1.027 107 V CB -1.654 30.157 31.823 -0.020 0.000 0.646 107 V HN 0.281 nan 8.190 nan 0.000 0.447 108 P HA -0.125 nan 4.420 nan 0.000 0.216 108 P C 1.707 178.795 177.300 -0.354 0.000 1.153 108 P CA 1.990 64.755 63.100 -0.558 0.000 0.848 108 P CB -0.194 31.222 31.700 -0.474 0.000 0.787 109 A N 0.042 122.729 122.820 -0.221 0.000 1.865 109 A HA -0.268 4.052 4.320 0.000 0.000 0.217 109 A C 2.377 179.862 177.584 -0.165 0.000 1.191 109 A CA 2.317 54.225 52.037 -0.214 0.000 0.623 109 A CB -1.401 17.513 19.000 -0.144 0.000 0.826 109 A HN 0.168 nan 8.150 nan 0.000 0.444 110 E N -0.634 119.506 120.200 -0.101 0.000 2.112 110 E HA -0.086 4.264 4.350 0.000 0.000 0.190 110 E C 1.770 178.350 176.600 -0.033 0.000 0.979 110 E CA 0.988 57.357 56.400 -0.052 0.000 0.814 110 E CB -0.354 29.328 29.700 -0.030 0.000 0.762 110 E HN 0.384 nan 8.360 nan 0.000 0.460 111 L N 0.163 121.369 121.223 -0.028 0.000 2.093 111 L HA -0.058 4.282 4.340 0.000 0.000 0.208 111 L C 2.020 178.918 176.870 0.045 0.000 1.085 111 L CA 1.806 56.666 54.840 0.032 0.000 0.755 111 L CB -0.678 41.441 42.059 0.101 0.000 0.904 111 L HN 0.060 nan 8.230 nan 0.000 0.435 112 S N -0.372 115.328 115.700 -0.001 0.000 2.348 112 S HA -0.206 4.264 4.470 0.000 0.000 0.221 112 S C 2.008 176.625 174.600 0.027 0.000 1.033 112 S CA 1.272 59.464 58.200 -0.014 0.000 1.010 112 S CB -0.487 62.537 63.200 -0.292 0.000 0.891 112 S HN 0.450 nan 8.310 nan 0.000 0.442 113 R N 1.230 121.724 120.500 -0.010 0.000 2.136 113 R HA -0.245 4.095 4.340 0.000 0.000 0.242 113 R C 2.348 178.678 176.300 0.050 0.000 1.131 113 R CA 2.131 58.265 56.100 0.055 0.000 0.937 113 R CB -0.416 29.900 30.300 0.027 0.000 0.863 113 R HN 0.511 nan 8.270 nan 0.000 0.435 114 Q N -0.335 119.480 119.800 0.025 0.000 2.291 114 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 114 Q C 1.553 177.563 176.000 0.016 0.000 0.976 114 Q CA 0.927 56.741 55.803 0.017 0.000 0.875 114 Q CB 0.119 28.861 28.738 0.007 0.000 0.927 114 Q HN 0.427 nan 8.270 nan 0.000 0.450 115 L N -0.136 121.104 121.223 0.028 0.000 2.728 115 L HA 0.047 4.387 4.340 0.000 0.000 0.238 115 L C 1.261 178.154 176.870 0.037 0.000 1.143 115 L CA -0.366 54.485 54.840 0.018 0.000 0.937 115 L CB 0.195 42.258 42.059 0.007 0.000 1.225 115 L HN 0.199 nan 8.230 nan 0.000 0.507 116 L N 1.514 122.776 121.223 0.066 0.000 2.013 116 L HA -0.113 4.227 4.340 0.000 0.000 0.212 116 L C -0.258 176.629 176.870 0.029 0.000 1.073 116 L CA 2.408 57.300 54.840 0.087 0.000 0.753 116 L CB -1.455 40.671 42.059 0.112 0.000 0.890 116 L HN 0.133 nan 8.230 nan 0.000 0.432 117 P HA -0.124 nan 4.420 nan 0.000 0.215 117 P C 1.529 178.798 177.300 -0.052 0.000 1.157 117 P CA 2.047 65.137 63.100 -0.018 0.000 0.863 117 P CB -0.176 31.517 31.700 -0.011 0.000 0.787 118 A N -0.594 122.197 122.820 -0.048 0.000 1.972 118 A HA -0.123 4.197 4.320 0.000 0.000 0.219 118 A C 2.311 179.823 177.584 -0.120 0.000 1.169 118 A CA 1.284 53.270 52.037 -0.085 0.000 0.635 118 A CB -1.591 17.382 19.000 -0.045 0.000 0.810 118 A HN 0.113 nan 8.150 nan 0.000 0.446 119 L N -1.259 119.929 121.223 -0.058 0.000 2.072 119 L HA -0.134 4.206 4.340 0.000 0.000 0.205 119 L C 2.833 179.660 176.870 -0.072 0.000 1.079 119 L CA 1.304 56.119 54.840 -0.041 0.000 0.752 119 L CB -0.452 41.623 42.059 0.028 0.000 0.906 119 L HN 0.312 nan 8.230 nan 0.000 0.436 120 R N 0.077 120.537 120.500 -0.067 0.000 2.081 120 R HA -0.109 4.231 4.340 0.000 0.000 0.235 120 R C 2.423 178.649 176.300 -0.124 0.000 1.131 120 R CA 1.299 57.354 56.100 -0.075 0.000 0.960 120 R CB -0.518 29.750 30.300 -0.053 0.000 0.856 120 R HN 0.336 nan 8.270 nan 0.000 0.436 121 A N 1.109 123.813 122.820 -0.193 0.000 1.969 121 A HA -0.035 4.285 4.320 0.000 0.000 0.218 121 A C 2.186 179.480 177.584 -0.484 0.000 1.169 121 A CA 1.579 53.435 52.037 -0.302 0.000 0.635 121 A CB -0.373 18.416 19.000 -0.352 0.000 0.810 121 A HN 0.381 nan 8.150 nan 0.000 0.445 122 A N -0.879 121.639 122.820 -0.504 0.000 2.251 122 A HA 0.369 4.689 4.320 0.000 0.000 0.209 122 A C 1.090 178.636 177.584 -0.064 0.000 1.187 122 A CA 0.855 52.730 52.037 -0.270 0.000 0.823 122 A CB -0.706 18.230 19.000 -0.107 0.000 0.846 122 A HN 1.006 nan 8.150 nan 0.000 0.486 123 S N -0.505 115.149 115.700 -0.077 0.000 3.447 123 S HA -0.123 4.347 4.470 0.000 0.000 0.371 123 S C 0.795 175.384 174.600 -0.018 0.000 0.951 123 S CA 0.359 58.536 58.200 -0.038 0.000 1.269 123 S CB -1.977 61.211 63.200 -0.021 0.000 0.919 123 S HN 1.247 nan 8.310 nan 0.000 0.516 124 G N -0.600 108.189 108.800 -0.017 0.000 2.525 124 G HA2 0.536 4.496 3.960 0.000 0.000 0.287 124 G HA3 0.536 4.496 3.960 0.000 0.000 0.287 124 G C -0.097 174.810 174.900 0.011 0.000 1.350 124 G CA -0.089 45.016 45.100 0.007 0.000 1.039 124 G HN 0.888 nan 8.290 nan 0.000 0.513 125 C N -0.417 118.893 119.300 0.016 0.000 2.455 125 C HA 0.715 5.175 4.460 0.000 0.000 0.320 125 C C -0.500 174.485 174.990 -0.008 0.000 1.226 125 C CA -0.500 58.525 59.018 0.011 0.000 1.569 125 C CB 0.491 28.233 27.740 0.004 0.000 2.200 125 C HN 0.471 nan 8.230 nan 0.000 0.491 126 V N 7.416 127.336 119.914 0.010 0.000 2.409 126 V HA 0.516 4.636 4.120 0.000 0.000 0.291 126 V C -0.210 175.804 176.094 -0.134 0.000 1.020 126 V CA -0.231 62.023 62.300 -0.076 0.000 0.848 126 V CB 1.340 33.198 31.823 0.059 0.000 0.990 126 V HN 0.743 nan 8.190 nan 0.000 0.430 127 I N 5.092 125.514 120.570 -0.247 0.000 2.406 127 I HA 0.475 4.645 4.170 0.000 0.000 0.290 127 I C -1.228 174.770 176.117 -0.197 0.000 0.999 127 I CA -0.640 60.579 61.300 -0.135 0.000 1.124 127 I CB 1.740 39.699 38.000 -0.067 0.000 1.289 127 I HN 0.498 nan 8.210 nan 0.000 0.441 128 Y N 5.855 126.224 120.300 0.116 0.000 2.331 128 Y HA 0.416 4.966 4.550 0.000 0.000 0.338 128 Y C 0.140 176.078 175.900 0.064 0.000 0.976 128 Y CA -1.019 57.154 58.100 0.122 0.000 1.137 128 Y CB 1.283 39.794 38.460 0.086 0.000 1.172 128 Y HN 0.285 nan 8.280 nan 0.000 0.478 129 I N 3.887 124.563 120.570 0.177 0.000 2.308 129 I HA 0.082 4.252 4.170 0.000 0.000 0.293 129 I C 0.355 176.529 176.117 0.094 0.000 1.078 129 I CA -0.387 60.977 61.300 0.107 0.000 1.292 129 I CB -0.293 37.750 38.000 0.071 0.000 1.423 129 I HN 0.704 nan 8.210 nan 0.000 0.493 142 T N 0.203 114.713 114.554 -0.074 0.000 3.040 142 T HA 0.248 4.598 4.350 0.000 0.000 0.252 142 T C 1.696 176.272 174.700 -0.207 0.000 1.064 142 T CA 0.966 63.051 62.100 -0.026 0.000 1.110 142 T CB -0.312 68.595 68.868 0.066 0.000 0.921 142 T HN 0.543 nan 8.240 nan 0.000 0.480 143 I N 0.162 120.383 120.570 -0.581 0.000 2.406 143 I HA -0.065 4.105 4.170 0.000 0.000 0.249 143 I C 2.027 177.831 176.117 -0.522 0.000 1.122 143 I CA 1.083 61.734 61.300 -1.082 0.000 1.431 143 I CB -0.171 37.115 38.000 -1.190 0.000 1.087 143 I HN 0.277 nan 8.210 nan 0.000 0.424 144 Y N 1.545 121.575 120.300 -0.450 0.000 2.184 144 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 144 Y C 2.485 178.303 175.900 -0.136 0.000 1.129 144 Y CA 1.297 59.214 58.100 -0.304 0.000 1.144 144 Y CB -0.348 37.968 38.460 -0.241 0.000 0.995 144 Y HN 0.085 nan 8.280 nan 0.000 0.513 145 A N 0.840 123.652 122.820 -0.013 0.000 1.883 145 A HA -0.178 4.143 4.320 0.000 0.000 0.217 145 A C 2.411 180.062 177.584 0.111 0.000 1.186 145 A CA 2.307 54.371 52.037 0.046 0.000 0.624 145 A CB -1.585 17.510 19.000 0.159 0.000 0.822 145 A HN 0.633 nan 8.150 nan 0.000 0.444 146 A N -0.079 122.796 122.820 0.092 0.000 1.898 146 A HA -0.023 4.297 4.320 0.000 0.000 0.216 146 A C 2.445 180.089 177.584 0.100 0.000 1.181 146 A CA 2.069 54.205 52.037 0.164 0.000 0.620 146 A CB -0.886 18.311 19.000 0.329 0.000 0.819 146 A HN 0.708 nan 8.150 nan 0.000 0.442 147 S N 1.188 116.890 115.700 0.004 0.000 2.368 147 S HA -0.239 4.231 4.470 0.000 0.000 0.225 147 S C 1.892 176.441 174.600 -0.086 0.000 1.030 147 S CA 1.601 59.791 58.200 -0.017 0.000 0.999 147 S CB -0.435 62.762 63.200 -0.005 0.000 0.844 147 S HN 0.835 nan 8.310 nan 0.000 0.459 148 K N 1.502 121.776 120.400 -0.211 0.000 2.103 148 K HA -0.071 4.249 4.320 0.000 0.000 0.204 148 K C 1.817 178.276 176.600 -0.236 0.000 1.052 148 K CA 1.566 57.684 56.287 -0.283 0.000 0.945 148 K CB -0.535 31.677 32.500 -0.480 0.000 0.722 148 K HN 0.427 nan 8.250 nan 0.000 0.443 149 H N 0.358 119.369 119.070 -0.098 0.000 2.357 149 H HA 0.094 4.650 4.556 0.000 0.000 0.301 149 H C 2.165 177.460 175.328 -0.056 0.000 1.082 149 H CA 1.635 57.647 56.048 -0.061 0.000 1.342 149 H CB -0.063 29.677 29.762 -0.037 0.000 1.389 149 H HN 0.443 nan 8.280 nan 0.000 0.511 150 A N 0.768 123.631 122.820 0.070 0.000 1.908 150 A HA -0.182 4.138 4.320 0.000 0.000 0.218 150 A C 2.243 179.797 177.584 -0.050 0.000 1.181 150 A CA 1.665 53.712 52.037 0.017 0.000 0.627 150 A CB -0.772 18.247 19.000 0.032 0.000 0.818 150 A HN 0.365 nan 8.150 nan 0.000 0.445 151 L N -0.784 120.392 121.223 -0.078 0.000 2.083 151 L HA -0.095 4.245 4.340 0.000 0.000 0.209 151 L C 2.378 179.136 176.870 -0.186 0.000 1.083 151 L CA 2.215 56.968 54.840 -0.145 0.000 0.752 151 L CB -0.504 41.487 42.059 -0.114 0.000 0.899 151 L HN 0.329 nan 8.230 nan 0.000 0.433 152 R N 0.050 120.479 120.500 -0.118 0.000 2.075 152 R HA -0.030 4.310 4.340 0.000 0.000 0.232 152 R C 2.195 178.449 176.300 -0.075 0.000 1.126 152 R CA 1.567 57.611 56.100 -0.093 0.000 0.963 152 R CB -1.416 28.849 30.300 -0.059 0.000 0.858 152 R HN 0.460 nan 8.270 nan 0.000 0.435 153 G N 0.978 109.752 108.800 -0.044 0.000 2.459 153 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 153 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 153 G C 1.346 176.207 174.900 -0.065 0.000 1.183 153 G CA 0.938 46.018 45.100 -0.033 0.000 0.776 153 G HN 0.374 nan 8.290 nan 0.000 0.552 154 L N 1.632 122.787 121.223 -0.113 0.000 2.021 154 L HA -0.097 4.243 4.340 0.000 0.000 0.215 154 L C 3.005 179.766 176.870 -0.181 0.000 1.074 154 L CA 2.611 57.357 54.840 -0.156 0.000 0.760 154 L CB -0.961 40.950 42.059 -0.247 0.000 0.889 154 L HN 0.269 nan 8.230 nan 0.000 0.433 155 A N -0.887 121.735 122.820 -0.330 0.000 1.855 155 A HA -0.200 4.120 4.320 0.000 0.000 0.215 155 A C 1.990 179.580 177.584 0.010 0.000 1.191 155 A CA 1.750 53.609 52.037 -0.296 0.000 0.613 155 A CB -0.961 17.810 19.000 -0.381 0.000 0.829 155 A HN 0.571 nan 8.150 nan 0.000 0.442 156 D N 0.154 120.548 120.400 -0.009 0.000 2.182 156 D HA -0.057 4.583 4.640 0.000 0.000 0.201 156 D C 2.083 178.406 176.300 0.040 0.000 0.986 156 D CA 1.534 55.549 54.000 0.025 0.000 0.847 156 D CB -0.341 40.466 40.800 0.012 0.000 0.942 156 D HN 0.454 nan 8.370 nan 0.000 0.467 157 A N 0.123 122.970 122.820 0.045 0.000 1.903 157 A HA -0.061 4.259 4.320 0.000 0.000 0.213 157 A C 1.974 179.628 177.584 0.116 0.000 1.185 157 A CA 0.372 52.445 52.037 0.060 0.000 0.628 157 A CB -0.824 18.204 19.000 0.046 0.000 0.830 157 A HN 0.184 nan 8.150 nan 0.000 0.446 158 F N 1.057 121.001 119.950 -0.009 0.000 2.202 158 F HA -0.151 4.376 4.527 0.000 0.000 0.301 158 F C 2.246 178.076 175.800 0.049 0.000 1.082 158 F CA 1.690 59.709 58.000 0.032 0.000 1.313 158 F CB -0.244 38.798 39.000 0.070 0.000 1.024 158 F HN 0.242 nan 8.300 nan 0.000 0.495 159 R N 0.540 121.068 120.500 0.047 0.000 2.081 159 R HA -0.179 4.161 4.340 0.000 0.000 0.235 159 R C 2.216 178.461 176.300 -0.092 0.000 1.131 159 R CA 1.840 57.914 56.100 -0.044 0.000 0.960 159 R CB -0.195 30.125 30.300 0.032 0.000 0.856 159 R HN 0.235 nan 8.270 nan 0.000 0.436 160 K N 0.224 120.596 120.400 -0.046 0.000 2.057 160 K HA -0.138 4.182 4.320 0.000 0.000 0.207 160 K C 2.022 178.579 176.600 -0.073 0.000 1.049 160 K CA 1.819 58.079 56.287 -0.044 0.000 0.931 160 K CB -0.026 32.465 32.500 -0.014 0.000 0.714 160 K HN 0.334 nan 8.250 nan 0.000 0.440 161 E N 0.422 120.566 120.200 -0.092 0.000 2.150 161 E HA -0.142 4.208 4.350 0.000 0.000 0.193 161 E C 1.100 177.599 176.600 -0.167 0.000 0.985 161 E CA 0.810 57.151 56.400 -0.099 0.000 0.814 161 E CB 0.228 29.894 29.700 -0.056 0.000 0.752 161 E HN 0.241 nan 8.360 nan 0.000 0.466 162 E N -0.639 119.390 120.200 -0.286 0.000 2.538 162 E HA 0.169 4.519 4.350 0.000 0.000 0.207 162 E C 1.365 177.850 176.600 -0.192 0.000 1.002 162 E CA 0.120 56.342 56.400 -0.297 0.000 0.952 162 E CB 0.840 30.205 29.700 -0.557 0.000 1.031 162 E HN 0.140 nan 8.360 nan 0.000 0.476 163 A N 1.860 124.595 122.820 -0.142 0.000 1.873 163 A HA -0.238 4.082 4.320 0.000 0.000 0.218 163 A C 1.860 179.402 177.584 -0.069 0.000 1.193 163 A CA 1.840 53.824 52.037 -0.089 0.000 0.629 163 A CB -0.700 18.262 19.000 -0.063 0.000 0.826 163 A HN 0.243 nan 8.150 nan 0.000 0.447 164 N N -0.219 118.443 118.700 -0.063 0.000 2.467 164 N HA -0.019 4.721 4.740 0.000 0.000 0.184 164 N C 0.373 175.854 175.510 -0.048 0.000 1.106 164 N CA 0.269 53.291 53.050 -0.047 0.000 0.892 164 N CB 0.042 38.507 38.487 -0.037 0.000 0.969 164 N HN 0.398 nan 8.380 nan 0.000 0.454 165 N N 0.152 118.813 118.700 -0.065 0.000 2.268 165 N HA 0.086 4.826 4.740 0.000 0.000 0.204 165 N C 0.796 176.271 175.510 -0.058 0.000 1.124 165 N CA 0.315 53.329 53.050 -0.060 0.000 0.838 165 N CB 0.777 39.223 38.487 -0.069 0.000 0.994 165 N HN 0.211 nan 8.380 nan 0.000 0.489 166 G N 0.991 109.758 108.800 -0.056 0.000 2.160 166 G HA2 -0.273 3.688 3.960 0.000 0.000 0.251 166 G HA3 -0.273 3.688 3.960 0.000 0.000 0.251 166 G C -0.050 174.820 174.900 -0.050 0.000 1.008 166 G CA -0.109 44.963 45.100 -0.046 0.000 0.724 166 G HN 0.338 nan 8.290 nan 0.000 0.514 167 I N 0.101 120.629 120.570 -0.071 0.000 2.377 167 I HA 0.494 4.664 4.170 0.000 0.000 0.293 167 I C 0.743 176.824 176.117 -0.060 0.000 0.987 167 I CA -0.872 60.389 61.300 -0.066 0.000 1.185 167 I CB 1.387 39.326 38.000 -0.101 0.000 1.341 167 I HN 0.011 nan 8.210 nan 0.000 0.455 168 R N 4.471 124.960 120.500 -0.019 0.000 2.532 168 R HA 0.767 5.107 4.340 0.000 0.000 0.295 168 R C -1.281 175.046 176.300 0.045 0.000 0.968 168 R CA -0.707 55.392 56.100 -0.001 0.000 0.916 168 R CB 2.225 32.523 30.300 -0.004 0.000 1.124 168 R HN 0.329 nan 8.270 nan 0.000 0.463 169 V N 0.990 120.950 119.914 0.076 0.000 2.709 169 V HA 0.512 4.632 4.120 0.000 0.000 0.308 169 V C -0.690 175.503 176.094 0.164 0.000 1.062 169 V CA -0.632 61.776 62.300 0.181 0.000 0.901 169 V CB 2.044 34.027 31.823 0.266 0.000 1.003 169 V HN 0.753 nan 8.190 nan 0.000 0.425 170 S N 2.199 118.020 115.700 0.202 0.000 2.540 170 S HA 0.788 5.258 4.470 0.000 0.000 0.275 170 S C -0.520 174.207 174.600 0.211 0.000 1.123 170 S CA -0.359 57.930 58.200 0.149 0.000 0.907 170 S CB 1.928 65.173 63.200 0.075 0.000 1.081 170 S HN 1.031 nan 8.310 nan 0.000 0.476 171 T N 0.564 115.216 114.554 0.163 0.000 2.829 171 T HA 0.734 5.084 4.350 0.000 0.000 0.280 171 T C -0.790 173.975 174.700 0.108 0.000 0.999 171 T CA -0.708 61.487 62.100 0.158 0.000 0.983 171 T CB 1.316 70.254 68.868 0.117 0.000 0.968 171 T HN 0.338 nan 8.240 nan 0.000 0.446 172 V N 3.087 123.062 119.914 0.101 0.000 2.357 172 V HA 0.473 4.593 4.120 0.000 0.000 0.284 172 V C -0.067 176.062 176.094 0.059 0.000 1.018 172 V CA -0.698 61.648 62.300 0.077 0.000 0.841 172 V CB 1.477 33.342 31.823 0.071 0.000 0.991 172 V HN 1.090 nan 8.190 nan 0.000 0.437 173 S N 7.590 123.315 115.700 0.042 0.000 2.516 173 S HA 0.490 4.960 4.470 0.000 0.000 0.268 173 S C -2.491 172.119 174.600 0.016 0.000 1.251 173 S CA -0.961 57.249 58.200 0.017 0.000 1.153 173 S CB 1.005 64.207 63.200 0.003 0.000 1.009 173 S HN 0.576 nan 8.310 nan 0.000 0.479 200 E N 6.891 127.091 120.200 0.000 0.000 2.868 200 E HA -0.080 4.270 4.350 0.000 0.000 0.246 200 E C -1.643 174.956 176.600 -0.003 0.000 0.962 200 E CA -0.593 55.806 56.400 -0.003 0.000 0.955 200 E CB 0.548 30.245 29.700 -0.005 0.000 0.903 200 E HN 0.282 nan 8.360 nan 0.000 0.524 201 P HA -0.243 nan 4.420 nan 0.000 0.217 201 P C 1.272 178.567 177.300 -0.008 0.000 1.151 201 P CA 2.629 65.724 63.100 -0.009 0.000 0.849 201 P CB 0.266 31.955 31.700 -0.018 0.000 0.787 202 K N 0.056 120.451 120.400 -0.008 0.000 2.217 202 K HA -0.127 4.193 4.320 0.000 0.000 0.202 202 K C 1.887 178.487 176.600 -0.000 0.000 1.051 202 K CA 1.232 57.516 56.287 -0.006 0.000 0.952 202 K CB -1.185 31.311 32.500 -0.007 0.000 0.736 202 K HN 0.167 nan 8.250 nan 0.000 0.453 203 E N 0.683 120.883 120.200 -0.000 0.000 2.110 203 E HA -0.117 4.233 4.350 0.000 0.000 0.193 203 E C 2.020 178.627 176.600 0.012 0.000 0.988 203 E CA 1.105 57.506 56.400 0.002 0.000 0.804 203 E CB -0.220 29.480 29.700 -0.001 0.000 0.745 203 E HN 0.523 nan 8.360 nan 0.000 0.458 204 I N 1.170 121.747 120.570 0.012 0.000 2.179 204 I HA -0.221 3.949 4.170 0.000 0.000 0.242 204 I C 2.442 178.571 176.117 0.020 0.000 1.088 204 I CA 1.206 62.517 61.300 0.019 0.000 1.357 204 I CB -1.560 36.448 38.000 0.014 0.000 1.051 204 I HN -0.043 nan 8.210 nan 0.000 0.409 205 A N 1.244 124.069 122.820 0.009 0.000 1.933 205 A HA -0.216 4.104 4.320 0.000 0.000 0.218 205 A C 2.087 179.686 177.584 0.024 0.000 1.175 205 A CA 1.830 53.870 52.037 0.005 0.000 0.628 205 A CB -0.719 18.277 19.000 -0.007 0.000 0.814 205 A HN 0.426 nan 8.150 nan 0.000 0.444 206 N N 0.587 119.305 118.700 0.029 0.000 2.104 206 N HA -0.118 4.622 4.740 0.000 0.000 0.190 206 N C 1.823 177.388 175.510 0.092 0.000 1.024 206 N CA 1.654 54.733 53.050 0.048 0.000 0.853 206 N CB -0.608 37.893 38.487 0.024 0.000 1.008 206 N HN 0.480 nan 8.380 nan 0.000 0.424 207 A N 0.628 123.498 122.820 0.084 0.000 1.969 207 A HA -0.009 4.311 4.320 0.000 0.000 0.218 207 A C 2.306 179.985 177.584 0.158 0.000 1.169 207 A CA 0.778 52.901 52.037 0.143 0.000 0.635 207 A CB -0.535 18.526 19.000 0.101 0.000 0.810 207 A HN 0.211 nan 8.150 nan 0.000 0.445 208 I N -0.934 119.686 120.570 0.082 0.000 2.353 208 I HA -0.185 3.985 4.170 0.000 0.000 0.248 208 I C 2.585 178.727 176.117 0.042 0.000 1.119 208 I CA 1.412 62.738 61.300 0.043 0.000 1.417 208 I CB -0.109 37.891 38.000 -0.000 0.000 1.078 208 I HN 0.289 nan 8.210 nan 0.000 0.421 209 R N 1.197 121.736 120.500 0.065 0.000 2.092 209 R HA -0.215 4.125 4.340 0.000 0.000 0.231 209 R C 2.152 178.515 176.300 0.105 0.000 1.119 209 R CA 1.696 57.836 56.100 0.067 0.000 0.970 209 R CB -1.085 29.256 30.300 0.069 0.000 0.864 209 R HN 0.324 nan 8.270 nan 0.000 0.440 210 F N 0.104 120.059 119.950 0.009 0.000 2.146 210 F HA -0.078 4.450 4.527 0.000 0.000 0.298 210 F C 1.727 177.537 175.800 0.016 0.000 1.096 210 F CA 1.408 59.415 58.000 0.013 0.000 1.275 210 F CB -0.477 38.529 39.000 0.011 0.000 1.008 210 F HN -0.107 nan 8.300 nan 0.000 0.480 211 V N 2.256 122.054 119.914 -0.193 0.000 2.261 211 V HA -0.299 3.821 4.120 0.000 0.000 0.246 211 V C 2.498 178.469 176.094 -0.205 0.000 1.047 211 V CA 2.269 64.409 62.300 -0.267 0.000 1.015 211 V CB -0.899 30.880 31.823 -0.074 0.000 0.642 211 V HN 0.587 nan 8.190 nan 0.000 0.446 212 I N -2.429 118.083 120.570 -0.096 0.000 3.291 212 I HA 0.016 4.186 4.170 0.000 0.000 0.279 212 I C 1.394 177.483 176.117 -0.047 0.000 1.294 212 I CA 1.256 62.527 61.300 -0.048 0.000 1.428 212 I CB -0.398 37.611 38.000 0.014 0.000 1.070 212 I HN 0.139 nan 8.210 nan 0.000 0.478 213 D N 2.273 122.623 120.400 -0.083 0.000 2.349 213 D HA 0.269 4.909 4.640 0.000 0.000 0.215 213 D C 1.206 177.455 176.300 -0.085 0.000 1.016 213 D CA 0.330 54.302 54.000 -0.048 0.000 0.870 213 D CB 0.313 41.115 40.800 0.003 0.000 0.917 213 D HN 0.474 nan 8.370 nan 0.000 0.524 214 A N 0.604 123.323 122.820 -0.167 0.000 2.587 214 A HA 0.394 4.715 4.320 0.000 0.000 0.235 214 A C 1.255 178.794 177.584 -0.074 0.000 1.044 214 A CA 0.593 52.536 52.037 -0.157 0.000 0.754 214 A CB 0.038 18.921 19.000 -0.195 0.000 0.968 214 A HN 0.187 nan 8.150 nan 0.000 0.509 215 G N 0.100 108.871 108.800 -0.049 0.000 2.712 215 G HA2 0.421 4.381 3.960 0.000 0.000 0.258 215 G HA3 0.421 4.381 3.960 0.000 0.000 0.258 215 G C 1.053 175.938 174.900 -0.024 0.000 1.241 215 G CA 0.496 45.580 45.100 -0.025 0.000 0.923 215 G HN 1.270 nan 8.290 nan 0.000 0.548 216 E N -1.652 118.538 120.200 -0.015 0.000 2.267 216 E HA -0.135 4.215 4.350 0.000 0.000 0.197 216 E C 2.283 178.875 176.600 -0.013 0.000 0.998 216 E CA 2.210 58.602 56.400 -0.013 0.000 0.830 216 E CB -0.758 28.937 29.700 -0.008 0.000 0.751 216 E HN 0.865 nan 8.360 nan 0.000 0.491 217 T N -4.135 110.412 114.554 -0.013 0.000 3.044 217 T HA 0.295 4.645 4.350 0.000 0.000 0.260 217 T C 0.599 175.291 174.700 -0.013 0.000 1.019 217 T CA 0.527 62.621 62.100 -0.010 0.000 0.921 217 T CB 0.527 69.392 68.868 -0.006 0.000 1.053 217 T HN 0.186 nan 8.240 nan 0.000 0.533 218 T N 2.504 117.045 114.554 -0.022 0.000 2.906 218 T HA 0.636 4.986 4.350 0.000 0.000 0.295 218 T C -1.307 173.367 174.700 -0.044 0.000 1.061 218 T CA -0.948 61.135 62.100 -0.027 0.000 1.000 218 T CB 2.298 71.149 68.868 -0.028 0.000 1.103 218 T HN 0.548 nan 8.240 nan 0.000 0.486 219 Q N 1.007 120.782 119.800 -0.041 0.000 2.421 219 Q HA 0.663 5.003 4.340 0.000 0.000 0.280 219 Q C -1.547 174.419 176.000 -0.057 0.000 1.085 219 Q CA -1.175 54.594 55.803 -0.056 0.000 0.807 219 Q CB 1.661 30.379 28.738 -0.032 0.000 1.405 219 Q HN 0.379 nan 8.270 nan 0.000 0.419 220 I N 3.048 123.565 120.570 -0.090 0.000 2.306 220 I HA 0.145 4.315 4.170 0.000 0.000 0.288 220 I C 1.089 177.204 176.117 -0.004 0.000 1.036 220 I CA -0.457 60.806 61.300 -0.060 0.000 1.221 220 I CB 0.740 38.635 38.000 -0.174 0.000 1.385 220 I HN 1.021 nan 8.210 nan 0.000 0.472 221 T N 2.055 116.626 114.554 0.029 0.000 3.051 221 T HA 0.083 4.433 4.350 0.000 0.000 0.255 221 T C 0.680 175.420 174.700 0.067 0.000 1.085 221 T CA 0.188 62.316 62.100 0.047 0.000 1.109 221 T CB 0.059 68.953 68.868 0.043 0.000 0.921 221 T HN 0.491 nan 8.240 nan 0.000 0.488 222 N N -0.381 118.362 118.700 0.071 0.000 2.405 222 N HA 0.493 5.233 4.740 0.000 0.000 0.274 222 N C -2.246 173.322 175.510 0.097 0.000 1.170 222 N CA -0.718 52.379 53.050 0.079 0.000 0.848 222 N CB 2.363 40.887 38.487 0.061 0.000 1.629 222 N HN -0.010 nan 8.380 nan 0.000 0.481 223 V N 1.804 121.776 119.914 0.097 0.000 2.524 223 V HA 0.395 4.515 4.120 0.000 0.000 0.297 223 V C -1.196 174.937 176.094 0.064 0.000 1.035 223 V CA -0.891 61.469 62.300 0.102 0.000 0.867 223 V CB 1.607 33.517 31.823 0.145 0.000 1.004 223 V HN 0.652 nan 8.190 nan 0.000 0.426 224 D N 3.665 124.092 120.400 0.045 0.000 2.295 224 D HA 0.434 5.074 4.640 0.000 0.000 0.248 224 D C -0.357 175.956 176.300 0.021 0.000 1.154 224 D CA 0.030 54.048 54.000 0.029 0.000 0.857 224 D CB 2.321 43.134 40.800 0.022 0.000 1.117 224 D HN 0.270 nan 8.370 nan 0.000 0.468 225 V N 3.711 123.637 119.914 0.020 0.000 2.417 225 V HA 0.464 4.584 4.120 0.000 0.000 0.291 225 V C 0.254 176.355 176.094 0.013 0.000 1.024 225 V CA -0.635 61.673 62.300 0.014 0.000 0.861 225 V CB 1.545 33.379 31.823 0.018 0.000 0.985 225 V HN 0.344 nan 8.190 nan 0.000 0.436 226 R N 4.128 124.633 120.500 0.008 0.000 2.854 226 R HA 0.737 5.077 4.340 0.000 0.000 0.271 226 R C -2.664 173.639 176.300 0.005 0.000 0.994 226 R CA -1.726 54.379 56.100 0.009 0.000 0.945 226 R CB 1.364 31.669 30.300 0.008 0.000 1.194 226 R HN 0.470 nan 8.270 nan 0.000 0.476 227 P HA 0.098 nan 4.420 nan 0.000 0.270 227 P C 0.077 177.377 177.300 0.000 0.000 1.223 227 P CA -0.465 62.637 63.100 0.003 0.000 0.785 227 P CB 0.754 32.456 31.700 0.004 0.000 0.923 228 R N 1.467 121.966 120.500 -0.002 0.000 2.136 228 R HA -0.108 4.232 4.340 0.000 0.000 0.242 228 R C 0.767 177.065 176.300 -0.002 0.000 1.131 228 R CA 1.891 57.989 56.100 -0.004 0.000 0.937 228 R CB -1.015 29.282 30.300 -0.005 0.000 0.863 228 R HN 0.571 nan 8.270 nan 0.000 0.435 229 I N 0.000 120.569 120.570 -0.002 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 229 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494