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_C DATA FIRST_RESID 4 DATA SEQUENCE KIAVVTGATG GMGIEIVKDL SRDHIVYALG RNPEHLAALA EIEGVEPIES DATA SEQUENCE DIVKEVLEEG GVDKLKNLDH VDTLVHAAXX XXXXXXXXGS VAEWHAHLDL DATA SEQUENCE NVIVPAELSR QLLPALRAAS GCVIYINXXX XXXXXXXNTI YAASKHALRG DATA SEQUENCE LADAFRKEEA NNGIRVSTVS PGPXXXXXXX XXXXXXXXXX XXXXXXEPKE 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 0.000 176.641 176.600 0.068 0.000 0.988 4 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 4 K CB 0.000 32.303 32.500 -0.327 0.000 1.064 5 I N 1.257 121.945 120.570 0.195 0.000 2.433 5 I HA 0.548 4.718 4.170 0.000 0.000 0.292 5 I C -0.648 175.639 176.117 0.283 0.000 1.001 5 I CA -0.636 60.820 61.300 0.259 0.000 1.119 5 I CB 1.953 40.092 38.000 0.231 0.000 1.289 5 I HN 0.717 nan 8.210 nan 0.000 0.438 6 A N 5.912 128.861 122.820 0.215 0.000 2.365 6 A HA 0.879 5.199 4.320 0.000 0.000 0.318 6 A C -1.115 176.530 177.584 0.103 0.000 1.091 6 A CA -0.553 51.502 52.037 0.030 0.000 0.763 6 A CB 1.707 20.565 19.000 -0.237 0.000 1.248 6 A HN 0.414 nan 8.150 nan 0.000 0.442 7 V N 2.262 122.183 119.914 0.011 0.000 2.483 7 V HA 0.523 4.643 4.120 0.000 0.000 0.297 7 V C -0.711 175.334 176.094 -0.082 0.000 1.027 7 V CA -0.459 61.849 62.300 0.014 0.000 0.855 7 V CB 1.557 33.361 31.823 -0.031 0.000 0.995 7 V HN 0.680 nan 8.190 nan 0.000 0.424 8 V N 3.998 123.880 119.914 -0.053 0.000 2.531 8 V HA 0.569 4.690 4.120 0.000 0.000 0.301 8 V C 0.350 176.413 176.094 -0.051 0.000 1.034 8 V CA -0.459 61.791 62.300 -0.084 0.000 0.865 8 V CB 2.289 34.070 31.823 -0.071 0.000 0.995 8 V HN 1.001 nan 8.190 nan 0.000 0.424 9 T N 0.554 115.074 114.554 -0.057 0.000 2.902 9 T HA 0.607 4.957 4.350 0.000 0.000 0.280 9 T C 1.011 175.709 174.700 -0.002 0.000 0.992 9 T CA 0.252 62.346 62.100 -0.009 0.000 1.015 9 T CB 1.488 70.374 68.868 0.029 0.000 1.044 9 T HN 2.001 nan 8.240 nan 0.000 0.520 10 G N 0.209 109.013 108.800 0.006 0.000 2.249 10 G HA2 -0.104 3.856 3.960 0.000 0.000 0.273 10 G HA3 -0.104 3.856 3.960 0.000 0.000 0.273 10 G C 0.997 175.889 174.900 -0.015 0.000 1.036 10 G CA 0.232 45.333 45.100 0.001 0.000 0.824 10 G HN 1.508 nan 8.290 nan 0.000 0.504 11 A N -0.514 122.297 122.820 -0.016 0.000 2.076 11 A HA 0.135 4.455 4.320 0.000 0.000 0.220 11 A C 2.516 180.071 177.584 -0.048 0.000 1.160 11 A CA 2.651 54.670 52.037 -0.029 0.000 0.653 11 A CB -0.475 18.515 19.000 -0.018 0.000 0.801 11 A HN 1.598 nan 8.150 nan 0.000 0.455 12 T N -3.362 111.169 114.554 -0.038 0.000 3.044 12 T HA 0.373 4.723 4.350 0.000 0.000 0.250 12 T C 1.068 175.695 174.700 -0.122 0.000 1.081 12 T CA 0.450 62.507 62.100 -0.071 0.000 1.040 12 T CB -0.243 68.645 68.868 0.033 0.000 0.962 12 T HN 0.440 nan 8.240 nan 0.000 0.506 13 G N 0.302 109.061 108.800 -0.068 0.000 2.699 13 G HA2 0.423 4.383 3.960 0.000 0.000 0.246 13 G HA3 0.423 4.383 3.960 0.000 0.000 0.246 13 G C 1.180 176.023 174.900 -0.095 0.000 1.219 13 G CA -0.316 44.748 45.100 -0.060 0.000 0.866 13 G HN 0.286 nan 8.290 nan 0.000 0.572 14 G N -0.228 108.531 108.800 -0.067 0.000 2.440 14 G HA2 -0.250 3.711 3.960 0.000 0.000 0.218 14 G HA3 -0.250 3.711 3.960 0.000 0.000 0.218 14 G C 1.805 176.674 174.900 -0.052 0.000 1.154 14 G CA 1.188 46.249 45.100 -0.065 0.000 0.767 14 G HN 0.504 nan 8.290 nan 0.000 0.552 15 M N 0.548 120.129 119.600 -0.032 0.000 2.067 15 M HA 0.026 4.506 4.480 0.000 0.000 0.260 15 M C 2.878 179.156 176.300 -0.036 0.000 1.069 15 M CA 1.534 56.820 55.300 -0.023 0.000 1.117 15 M CB -0.508 32.088 32.600 -0.007 0.000 1.334 15 M HN 0.294 nan 8.290 nan 0.000 0.407 16 G N 0.609 109.383 108.800 -0.043 0.000 2.491 16 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 16 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 16 G C 1.388 176.251 174.900 -0.060 0.000 1.180 16 G CA 1.237 46.308 45.100 -0.048 0.000 0.774 16 G HN 0.440 nan 8.290 nan 0.000 0.562 17 I N 0.636 121.154 120.570 -0.086 0.000 2.194 17 I HA -0.167 4.003 4.170 0.000 0.000 0.246 17 I C 2.685 178.767 176.117 -0.058 0.000 1.093 17 I CA 1.302 62.548 61.300 -0.090 0.000 1.355 17 I CB -0.115 37.799 38.000 -0.143 0.000 1.046 17 I HN 0.118 nan 8.210 nan 0.000 0.413 18 E N 0.488 120.659 120.200 -0.048 0.000 2.216 18 E HA -0.054 4.297 4.350 0.000 0.000 0.192 18 E C 2.281 178.865 176.600 -0.027 0.000 0.988 18 E CA 0.940 57.322 56.400 -0.030 0.000 0.834 18 E CB -0.052 29.634 29.700 -0.022 0.000 0.772 18 E HN 0.561 nan 8.360 nan 0.000 0.479 19 I N 0.469 121.019 120.570 -0.033 0.000 2.252 19 I HA -0.202 3.969 4.170 0.000 0.000 0.245 19 I C 2.373 178.459 176.117 -0.051 0.000 1.102 19 I CA 0.623 61.899 61.300 -0.040 0.000 1.385 19 I CB -0.328 37.644 38.000 -0.047 0.000 1.064 19 I HN -0.088 nan 8.210 nan 0.000 0.414 20 V N 1.253 121.136 119.914 -0.051 0.000 2.295 20 V HA -0.295 3.826 4.120 0.000 0.000 0.246 20 V C 2.484 178.557 176.094 -0.035 0.000 1.049 20 V CA 1.886 64.156 62.300 -0.051 0.000 1.024 20 V CB -0.706 31.089 31.823 -0.047 0.000 0.648 20 V HN 0.390 nan 8.190 nan 0.000 0.447 21 K N -0.228 120.155 120.400 -0.027 0.000 2.032 21 K HA -0.246 4.074 4.320 0.000 0.000 0.209 21 K C 2.121 178.719 176.600 -0.004 0.000 1.048 21 K CA 1.883 58.161 56.287 -0.014 0.000 0.927 21 K CB -0.431 32.062 32.500 -0.012 0.000 0.712 21 K HN 0.538 nan 8.250 nan 0.000 0.441 22 D N 1.019 121.416 120.400 -0.004 0.000 2.144 22 D HA -0.145 4.495 4.640 0.000 0.000 0.199 22 D C 1.899 178.215 176.300 0.026 0.000 0.984 22 D CA 0.930 54.936 54.000 0.010 0.000 0.834 22 D CB 0.172 40.977 40.800 0.008 0.000 0.955 22 D HN 0.145 nan 8.370 nan 0.000 0.465 23 L N 0.898 122.121 121.223 -0.000 0.000 2.156 23 L HA -0.118 4.222 4.340 0.000 0.000 0.208 23 L C 2.780 179.715 176.870 0.108 0.000 1.095 23 L CA 1.015 55.863 54.840 0.014 0.000 0.770 23 L CB -0.455 41.494 42.059 -0.183 0.000 0.914 23 L HN 0.092 nan 8.230 nan 0.000 0.439 24 S N 0.069 115.794 115.700 0.040 0.000 2.440 24 S HA -0.209 4.261 4.470 0.000 0.000 0.238 24 S C 1.957 176.585 174.600 0.045 0.000 1.010 24 S CA 0.741 58.964 58.200 0.037 0.000 0.972 24 S CB -0.352 62.849 63.200 0.001 0.000 0.774 24 S HN 0.387 nan 8.310 nan 0.000 0.501 25 R N 2.170 122.700 120.500 0.050 0.000 2.103 25 R HA -0.111 4.229 4.340 0.000 0.000 0.242 25 R C 1.156 177.470 176.300 0.024 0.000 1.142 25 R CA 1.735 57.855 56.100 0.034 0.000 0.960 25 R CB -0.424 29.896 30.300 0.035 0.000 0.858 25 R HN 0.774 nan 8.270 nan 0.000 0.439 26 D N -2.134 118.297 120.400 0.050 0.000 2.556 26 D HA 0.070 4.710 4.640 0.000 0.000 0.237 26 D C -0.592 175.577 176.300 -0.218 0.000 1.296 26 D CA -0.294 53.661 54.000 -0.074 0.000 0.807 26 D CB -0.107 40.619 40.800 -0.124 0.000 1.084 26 D HN 0.166 nan 8.370 nan 0.000 0.510 27 H N -0.308 118.750 119.070 -0.019 0.000 2.806 27 H HA 0.522 5.079 4.556 0.000 0.000 0.367 27 H C -0.349 174.955 175.328 -0.040 0.000 1.136 27 H CA -0.673 55.364 56.048 -0.018 0.000 1.178 27 H CB 1.856 31.612 29.762 -0.010 0.000 1.718 27 H HN -0.163 nan 8.280 nan 0.000 0.540 28 I N 2.224 122.837 120.570 0.073 0.000 2.598 28 I HA 0.066 4.236 4.170 0.000 0.000 0.284 28 I C -0.276 175.808 176.117 -0.055 0.000 1.140 28 I CA 0.121 61.399 61.300 -0.036 0.000 1.420 28 I CB 0.275 38.231 38.000 -0.073 0.000 1.387 28 I HN 0.224 nan 8.210 nan 0.000 0.553 29 V N 7.738 127.557 119.914 -0.158 0.000 2.334 29 V HA 0.217 4.337 4.120 0.000 0.000 0.281 29 V C -0.570 175.369 176.094 -0.258 0.000 1.016 29 V CA -0.750 61.472 62.300 -0.130 0.000 0.832 29 V CB 0.431 32.205 31.823 -0.082 0.000 0.999 29 V HN 0.373 nan 8.190 nan 0.000 0.439 30 Y N 3.123 123.414 120.300 -0.015 0.000 2.584 30 Y HA 0.474 5.024 4.550 0.000 0.000 0.351 30 Y C 0.832 176.714 175.900 -0.030 0.000 1.030 30 Y CA -0.143 57.947 58.100 -0.017 0.000 1.332 30 Y CB 0.688 39.140 38.460 -0.014 0.000 1.148 30 Y HN 0.686 nan 8.280 nan 0.000 0.528 31 A N 5.477 128.332 122.820 0.059 0.000 2.394 31 A HA 0.578 4.898 4.320 0.000 0.000 0.333 31 A C -1.039 176.566 177.584 0.035 0.000 1.397 31 A CA -0.690 51.360 52.037 0.023 0.000 0.884 31 A CB -0.178 18.815 19.000 -0.013 0.000 1.147 31 A HN 0.578 nan 8.150 nan 0.000 0.505 32 L N 2.119 123.363 121.223 0.035 0.000 2.331 32 L HA 0.720 5.060 4.340 0.000 0.000 0.278 32 L C 0.893 177.777 176.870 0.023 0.000 1.106 32 L CA 0.600 55.460 54.840 0.034 0.000 0.824 32 L CB 1.002 43.079 42.059 0.030 0.000 1.142 32 L HN 0.788 nan 8.230 nan 0.000 0.443 33 G N 0.833 109.649 108.800 0.026 0.000 2.600 33 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 33 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 33 G C -0.128 174.788 174.900 0.027 0.000 1.408 33 G CA 0.042 45.156 45.100 0.024 0.000 0.782 33 G HN 0.498 nan 8.290 nan 0.000 0.482 34 R N -0.582 119.935 120.500 0.028 0.000 2.167 34 R HA 0.322 4.662 4.340 0.000 0.000 0.201 34 R C 0.999 177.318 176.300 0.032 0.000 1.024 34 R CA 0.875 56.990 56.100 0.026 0.000 1.053 34 R CB -0.828 29.484 30.300 0.020 0.000 0.987 34 R HN 0.593 nan 8.270 nan 0.000 0.493 35 N N 2.149 120.878 118.700 0.047 0.000 2.423 35 N HA 0.022 4.762 4.740 0.000 0.000 0.275 35 N C -1.817 173.725 175.510 0.054 0.000 1.283 35 N CA -1.787 51.300 53.050 0.061 0.000 0.932 35 N CB 1.745 40.303 38.487 0.118 0.000 1.185 35 N HN 0.171 nan 8.380 nan 0.000 0.483 36 P HA 0.020 nan 4.420 nan 0.000 0.231 36 P C 0.783 178.088 177.300 0.008 0.000 1.168 36 P CA 0.921 64.031 63.100 0.018 0.000 0.779 36 P CB 0.308 32.012 31.700 0.008 0.000 0.844 37 E N -0.326 119.865 120.200 -0.015 0.000 2.140 37 E HA -0.158 4.192 4.350 0.000 0.000 0.191 37 E C 1.959 178.532 176.600 -0.046 0.000 0.973 37 E CA 0.775 57.140 56.400 -0.058 0.000 0.829 37 E CB -1.591 28.035 29.700 -0.123 0.000 0.781 37 E HN 0.296 nan 8.360 nan 0.000 0.466 38 H N -0.108 118.962 119.070 -0.000 0.000 2.462 38 H HA 0.196 4.752 4.556 0.000 0.000 0.292 38 H C 2.250 177.576 175.328 -0.003 0.000 1.049 38 H CA 0.899 56.946 56.048 -0.001 0.000 1.334 38 H CB 0.073 29.835 29.762 -0.001 0.000 1.404 38 H HN 0.269 nan 8.280 nan 0.000 0.544 39 L N -0.334 120.960 121.223 0.118 0.000 2.056 39 L HA -0.126 4.214 4.340 0.000 0.000 0.207 39 L C 2.671 179.568 176.870 0.044 0.000 1.078 39 L CA 0.997 55.875 54.840 0.064 0.000 0.749 39 L CB -0.375 41.711 42.059 0.045 0.000 0.901 39 L HN 0.209 nan 8.230 nan 0.000 0.433 40 A N -0.184 122.657 122.820 0.035 0.000 1.897 40 A HA -0.111 4.209 4.320 0.000 0.000 0.215 40 A C 2.529 180.129 177.584 0.026 0.000 1.181 40 A CA 1.421 53.470 52.037 0.019 0.000 0.620 40 A CB -0.637 18.367 19.000 0.006 0.000 0.821 40 A HN 0.392 nan 8.150 nan 0.000 0.443 41 A N 0.102 122.949 122.820 0.044 0.000 1.869 41 A HA -0.193 4.127 4.320 0.000 0.000 0.218 41 A C 2.168 179.785 177.584 0.055 0.000 1.203 41 A CA 1.807 53.883 52.037 0.063 0.000 0.638 41 A CB -0.830 18.255 19.000 0.141 0.000 0.831 41 A HN 0.485 nan 8.150 nan 0.000 0.450 42 L N -1.001 120.258 121.223 0.060 0.000 2.131 42 L HA -0.171 4.169 4.340 0.000 0.000 0.210 42 L C 2.943 179.817 176.870 0.007 0.000 1.092 42 L CA 0.831 55.686 54.840 0.026 0.000 0.759 42 L CB -0.540 41.528 42.059 0.014 0.000 0.903 42 L HN 0.483 nan 8.230 nan 0.000 0.435 43 A N -0.437 122.388 122.820 0.008 0.000 2.178 43 A HA -0.198 4.122 4.320 0.000 0.000 0.218 43 A C 1.989 179.569 177.584 -0.006 0.000 1.157 43 A CA 1.252 53.287 52.037 -0.005 0.000 0.689 43 A CB -0.385 18.615 19.000 -0.000 0.000 0.787 43 A HN 0.442 nan 8.150 nan 0.000 0.465 44 E N -0.961 119.240 120.200 0.002 0.000 2.489 44 E HA 0.162 4.512 4.350 0.000 0.000 0.193 44 E C -0.510 176.088 176.600 -0.003 0.000 1.057 44 E CA -0.209 56.191 56.400 0.000 0.000 0.866 44 E CB 0.057 29.761 29.700 0.007 0.000 0.916 44 E HN 0.631 nan 8.360 nan 0.000 0.500 45 I N 1.944 122.509 120.570 -0.007 0.000 2.315 45 I HA 0.040 4.211 4.170 0.000 0.000 0.291 45 I C 0.358 176.462 176.117 -0.021 0.000 1.006 45 I CA -0.405 60.889 61.300 -0.012 0.000 1.265 45 I CB 1.113 39.106 38.000 -0.012 0.000 1.387 45 I HN -0.002 nan 8.210 nan 0.000 0.475 46 E N 5.798 125.987 120.200 -0.018 0.000 2.360 46 E HA 0.273 4.623 4.350 0.000 0.000 0.269 46 E C 0.979 177.559 176.600 -0.032 0.000 1.022 46 E CA 0.546 56.931 56.400 -0.024 0.000 0.887 46 E CB 0.637 30.326 29.700 -0.018 0.000 0.990 46 E HN 0.885 nan 8.360 nan 0.000 0.426 47 G N 2.624 111.396 108.800 -0.047 0.000 2.175 47 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 47 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 47 G C -0.072 174.767 174.900 -0.102 0.000 0.982 47 G CA 0.052 45.114 45.100 -0.064 0.000 0.641 47 G HN 0.522 nan 8.290 nan 0.000 0.527 48 V N 1.914 121.773 119.914 -0.092 0.000 2.350 48 V HA 0.447 4.567 4.120 0.000 0.000 0.276 48 V C 0.087 176.102 176.094 -0.131 0.000 1.028 48 V CA -0.522 61.710 62.300 -0.112 0.000 0.860 48 V CB 1.389 33.173 31.823 -0.065 0.000 0.990 48 V HN 0.391 nan 8.190 nan 0.000 0.453 49 E N 7.331 127.400 120.200 -0.217 0.000 2.103 49 E HA 0.305 4.655 4.350 0.000 0.000 0.254 49 E C -2.564 173.987 176.600 -0.081 0.000 0.940 49 E CA -1.781 54.516 56.400 -0.172 0.000 0.771 49 E CB 1.026 30.547 29.700 -0.297 0.000 1.153 49 E HN 0.469 nan 8.360 nan 0.000 0.428 50 P HA 0.157 nan 4.420 nan 0.000 0.271 50 P C -0.215 177.110 177.300 0.041 0.000 1.233 50 P CA -0.071 63.034 63.100 0.008 0.000 0.789 50 P CB 1.227 32.932 31.700 0.009 0.000 0.951 51 I N -0.869 119.731 120.570 0.051 0.000 2.560 51 I HA 0.200 4.370 4.170 0.000 0.000 0.283 51 I C 0.477 176.619 176.117 0.042 0.000 1.115 51 I CA -0.733 60.603 61.300 0.060 0.000 1.066 51 I CB 1.570 39.623 38.000 0.088 0.000 1.221 51 I HN 0.327 nan 8.210 nan 0.000 0.450 52 E N 3.881 124.102 120.200 0.034 0.000 2.376 52 E HA 0.509 4.860 4.350 0.000 0.000 0.266 52 E C -0.334 176.281 176.600 0.025 0.000 1.009 52 E CA 0.033 56.449 56.400 0.027 0.000 0.902 52 E CB 1.567 31.281 29.700 0.023 0.000 0.972 52 E HN 0.531 nan 8.360 nan 0.000 0.439 53 S N 1.236 116.949 115.700 0.022 0.000 2.548 53 S HA 0.317 4.787 4.470 0.000 0.000 0.278 53 S C -2.038 172.572 174.600 0.015 0.000 1.150 53 S CA -0.646 57.565 58.200 0.019 0.000 0.907 53 S CB 1.662 64.875 63.200 0.021 0.000 1.108 53 S HN 0.646 nan 8.310 nan 0.000 0.459 54 D N 4.477 124.884 120.400 0.012 0.000 2.479 54 D HA 0.207 4.847 4.640 0.000 0.000 0.218 54 D C 1.089 177.394 176.300 0.008 0.000 1.131 54 D CA -0.405 53.600 54.000 0.009 0.000 0.916 54 D CB 0.186 40.990 40.800 0.007 0.000 1.022 54 D HN 0.627 nan 8.370 nan 0.000 0.515 55 I N 3.180 123.756 120.570 0.010 0.000 2.439 55 I HA -0.209 3.962 4.170 0.000 0.000 0.251 55 I C 1.572 177.695 176.117 0.010 0.000 1.139 55 I CA 0.613 61.921 61.300 0.013 0.000 1.438 55 I CB 0.453 38.465 38.000 0.019 0.000 1.085 55 I HN 0.186 nan 8.210 nan 0.000 0.427 56 V N 1.948 121.865 119.914 0.006 0.000 2.255 56 V HA -0.343 3.778 4.120 0.000 0.000 0.247 56 V C 3.063 179.157 176.094 0.001 0.000 1.051 56 V CA 2.711 65.013 62.300 0.003 0.000 1.018 56 V CB -1.527 30.296 31.823 0.000 0.000 0.641 56 V HN 0.579 nan 8.190 nan 0.000 0.445 57 K N 0.082 120.482 120.400 0.000 0.000 2.020 57 K HA -0.297 4.023 4.320 0.000 0.000 0.212 57 K C 1.939 178.539 176.600 -0.000 0.000 1.050 57 K CA 2.228 58.514 56.287 -0.001 0.000 0.929 57 K CB -0.916 31.584 32.500 -0.000 0.000 0.714 57 K HN 0.735 nan 8.250 nan 0.000 0.443 58 E N -0.098 120.103 120.200 0.003 0.000 2.072 58 E HA -0.049 4.301 4.350 0.000 0.000 0.190 58 E C 2.177 178.778 176.600 0.002 0.000 0.982 58 E CA 1.004 57.406 56.400 0.003 0.000 0.803 58 E CB -0.036 29.667 29.700 0.005 0.000 0.755 58 E HN 0.277 nan 8.360 nan 0.000 0.453 59 V N 1.342 121.258 119.914 0.004 0.000 2.379 59 V HA -0.180 3.940 4.120 0.000 0.000 0.245 59 V C 2.110 178.204 176.094 0.000 0.000 1.044 59 V CA 1.325 63.628 62.300 0.004 0.000 1.036 59 V CB -0.236 31.594 31.823 0.011 0.000 0.664 59 V HN 0.249 nan 8.190 nan 0.000 0.453 60 L N -1.028 120.194 121.223 -0.001 0.000 2.221 60 L HA 0.062 4.402 4.340 0.000 0.000 0.202 60 L C 2.398 179.264 176.870 -0.006 0.000 1.074 60 L CA 1.010 55.848 54.840 -0.004 0.000 0.795 60 L CB -0.319 41.736 42.059 -0.005 0.000 0.960 60 L HN 0.309 nan 8.230 nan 0.000 0.458 61 E N 0.499 120.696 120.200 -0.006 0.000 2.045 61 E HA -0.118 4.232 4.350 0.000 0.000 0.190 61 E C 1.715 178.312 176.600 -0.005 0.000 0.968 61 E CA 0.692 57.088 56.400 -0.007 0.000 0.813 61 E CB 0.177 29.872 29.700 -0.008 0.000 0.780 61 E HN 0.393 nan 8.360 nan 0.000 0.455 62 E N -0.328 119.870 120.200 -0.004 0.000 2.481 62 E HA 0.046 4.396 4.350 0.000 0.000 0.195 62 E C 0.756 177.355 176.600 -0.003 0.000 1.047 62 E CA 0.381 56.779 56.400 -0.003 0.000 0.867 62 E CB 0.434 30.133 29.700 -0.002 0.000 0.858 62 E HN 0.389 nan 8.360 nan 0.000 0.513 63 G N 0.482 109.280 108.800 -0.003 0.000 2.143 63 G HA2 -0.185 3.776 3.960 0.000 0.000 0.249 63 G HA3 -0.185 3.776 3.960 0.000 0.000 0.249 63 G C 0.347 175.245 174.900 -0.003 0.000 0.981 63 G CA -0.140 44.959 45.100 -0.002 0.000 0.665 63 G HN 0.687 nan 8.290 nan 0.000 0.528 64 G N -2.438 106.360 108.800 -0.003 0.000 2.358 64 G HA2 0.527 4.487 3.960 0.000 0.000 0.301 64 G HA3 0.527 4.487 3.960 0.000 0.000 0.301 64 G C -0.968 173.929 174.900 -0.006 0.000 1.539 64 G CA 0.078 45.174 45.100 -0.006 0.000 0.893 64 G HN 1.208 nan 8.290 nan 0.000 0.636 65 V N 2.380 122.288 119.914 -0.010 0.000 2.389 65 V HA 0.206 4.326 4.120 0.000 0.000 0.264 65 V C 1.443 177.527 176.094 -0.017 0.000 1.049 65 V CA -0.079 62.216 62.300 -0.009 0.000 0.932 65 V CB 1.085 32.904 31.823 -0.007 0.000 1.011 65 V HN 0.852 nan 8.190 nan 0.000 0.475 66 D N 5.106 125.501 120.400 -0.009 0.000 2.549 66 D HA -0.291 4.349 4.640 0.000 0.000 0.199 66 D C 2.102 178.391 176.300 -0.019 0.000 1.034 66 D CA 2.561 56.555 54.000 -0.010 0.000 0.880 66 D CB 0.163 40.963 40.800 0.001 0.000 1.044 66 D HN 0.698 nan 8.370 nan 0.000 0.469 67 K N 0.201 120.596 120.400 -0.008 0.000 2.633 67 K HA -0.005 4.315 4.320 0.000 0.000 0.193 67 K C 1.939 178.488 176.600 -0.085 0.000 1.033 67 K CA 0.737 57.020 56.287 -0.006 0.000 0.980 67 K CB -0.775 31.754 32.500 0.049 0.000 0.800 67 K HN 0.364 nan 8.250 nan 0.000 0.493 68 L N -1.668 119.486 121.223 -0.115 0.000 2.858 68 L HA 0.206 4.546 4.340 0.000 0.000 0.251 68 L C 1.638 178.421 176.870 -0.146 0.000 1.149 68 L CA -0.079 54.637 54.840 -0.207 0.000 0.955 68 L CB 0.629 42.590 42.059 -0.164 0.000 1.289 68 L HN 0.062 nan 8.230 nan 0.000 0.542 69 K N 0.999 121.346 120.400 -0.089 0.000 2.288 69 K HA -0.089 4.231 4.320 0.000 0.000 0.201 69 K C 1.764 178.331 176.600 -0.056 0.000 1.048 69 K CA 0.953 57.204 56.287 -0.059 0.000 0.956 69 K CB -0.147 32.332 32.500 -0.035 0.000 0.746 69 K HN 0.333 nan 8.250 nan 0.000 0.461 70 N N 0.277 118.939 118.700 -0.063 0.000 2.453 70 N HA -0.119 4.622 4.740 0.000 0.000 0.183 70 N C -0.246 175.238 175.510 -0.043 0.000 1.041 70 N CA 0.591 53.616 53.050 -0.041 0.000 0.900 70 N CB -0.211 38.263 38.487 -0.021 0.000 0.961 70 N HN 0.056 nan 8.380 nan 0.000 0.443 71 L N 1.514 122.685 121.223 -0.088 0.000 2.369 71 L HA 0.116 4.456 4.340 0.000 0.000 0.279 71 L C 0.736 177.594 176.870 -0.020 0.000 1.108 71 L CA -0.318 54.482 54.840 -0.067 0.000 0.852 71 L CB 0.710 42.681 42.059 -0.147 0.000 1.169 71 L HN 0.339 nan 8.230 nan 0.000 0.452 72 D N 0.472 120.897 120.400 0.043 0.000 2.327 72 D HA -0.030 4.610 4.640 0.000 0.000 0.205 72 D C 0.193 176.457 176.300 -0.060 0.000 0.989 72 D CA 0.371 54.385 54.000 0.023 0.000 0.873 72 D CB 0.353 41.217 40.800 0.108 0.000 0.955 72 D HN 0.468 nan 8.370 nan 0.000 0.515 73 H N -0.419 118.650 119.070 -0.002 0.000 2.600 73 H HA 0.555 5.111 4.556 0.000 0.000 0.357 73 H C -0.961 174.374 175.328 0.012 0.000 1.106 73 H CA -0.709 55.344 56.048 0.008 0.000 1.193 73 H CB 2.486 32.258 29.762 0.016 0.000 1.594 73 H HN -0.221 nan 8.280 nan 0.000 0.526 74 V N 3.001 122.975 119.914 0.099 0.000 2.531 74 V HA 0.141 4.261 4.120 0.000 0.000 0.301 74 V C 0.091 176.239 176.094 0.090 0.000 1.034 74 V CA -0.609 61.741 62.300 0.083 0.000 0.865 74 V CB 2.057 33.895 31.823 0.025 0.000 0.995 74 V HN 0.898 nan 8.190 nan 0.000 0.424 75 D N 1.968 122.439 120.400 0.118 0.000 2.262 75 D HA 0.066 4.706 4.640 0.000 0.000 0.212 75 D C 0.329 176.679 176.300 0.084 0.000 0.964 75 D CA 1.111 55.182 54.000 0.118 0.000 0.875 75 D CB 0.803 41.702 40.800 0.164 0.000 0.996 75 D HN 0.574 nan 8.370 nan 0.000 0.497 76 T N 1.462 116.047 114.554 0.052 0.000 2.985 76 T HA 0.330 4.680 4.350 0.000 0.000 0.315 76 T C -0.838 173.801 174.700 -0.101 0.000 1.001 76 T CA -0.563 61.513 62.100 -0.040 0.000 1.016 76 T CB 1.820 70.608 68.868 -0.133 0.000 0.993 76 T HN -0.121 nan 8.240 nan 0.000 0.454 77 L N 4.985 126.127 121.223 -0.134 0.000 2.287 77 L HA 0.791 5.131 4.340 0.000 0.000 0.287 77 L C -1.099 175.554 176.870 -0.362 0.000 1.022 77 L CA -0.495 54.198 54.840 -0.244 0.000 0.814 77 L CB 1.140 43.050 42.059 -0.249 0.000 1.217 77 L HN 0.422 nan 8.230 nan 0.000 0.420 78 V N 5.231 124.921 119.914 -0.372 0.000 2.376 78 V HA 0.375 4.495 4.120 0.000 0.000 0.287 78 V C -0.498 175.396 176.094 -0.333 0.000 1.015 78 V CA -0.630 61.483 62.300 -0.312 0.000 0.834 78 V CB 1.127 32.844 31.823 -0.176 0.000 1.001 78 V HN 0.655 nan 8.190 nan 0.000 0.428 79 H N 4.521 123.511 119.070 -0.133 0.000 2.846 79 H HA 0.477 5.033 4.556 0.000 0.000 0.278 79 H C 0.565 175.885 175.328 -0.013 0.000 1.117 79 H CA 0.194 56.206 56.048 -0.060 0.000 1.406 79 H CB 1.513 31.261 29.762 -0.023 0.000 1.445 79 H HN 0.738 nan 8.280 nan 0.000 0.469 80 A N 2.778 125.640 122.820 0.071 0.000 2.551 80 A HA 0.447 4.767 4.320 0.000 0.000 0.252 80 A C 1.390 178.998 177.584 0.040 0.000 1.199 80 A CA 0.282 52.346 52.037 0.045 0.000 0.972 80 A CB 0.404 19.408 19.000 0.007 0.000 1.153 80 A HN 0.648 nan 8.150 nan 0.000 0.559 93 S N -1.010 114.725 115.700 0.057 0.000 2.745 93 S HA 0.657 5.127 4.470 0.000 0.000 0.292 93 S C 1.451 176.194 174.600 0.238 0.000 1.133 93 S CA -0.146 58.133 58.200 0.131 0.000 0.998 93 S CB 1.833 65.087 63.200 0.091 0.000 1.087 93 S HN 0.231 nan 8.310 nan 0.000 0.551 94 V N 1.278 121.316 119.914 0.208 0.000 2.324 94 V HA -0.235 3.885 4.120 0.000 0.000 0.250 94 V C 2.969 179.175 176.094 0.187 0.000 1.060 94 V CA 2.588 64.992 62.300 0.174 0.000 1.042 94 V CB -1.737 30.142 31.823 0.093 0.000 0.650 94 V HN 1.002 nan 8.190 nan 0.000 0.450 95 A N -0.826 122.109 122.820 0.192 0.000 1.902 95 A HA -0.293 4.027 4.320 0.000 0.000 0.217 95 A C 2.259 179.953 177.584 0.184 0.000 1.181 95 A CA 2.095 54.255 52.037 0.205 0.000 0.623 95 A CB -0.544 18.540 19.000 0.141 0.000 0.818 95 A HN 0.628 nan 8.150 nan 0.000 0.443 96 E N -1.220 119.058 120.200 0.130 0.000 2.038 96 E HA -0.256 4.094 4.350 0.000 0.000 0.195 96 E C 1.767 178.423 176.600 0.094 0.000 1.000 96 E CA 1.502 57.953 56.400 0.084 0.000 0.803 96 E CB -0.253 29.435 29.700 -0.019 0.000 0.750 96 E HN 0.779 nan 8.360 nan 0.000 0.448 97 W N 0.312 121.622 121.300 0.016 0.000 2.304 97 W HA -0.261 4.399 4.660 0.000 0.000 0.315 97 W C 2.573 179.090 176.519 -0.003 0.000 1.233 97 W CA 1.504 58.827 57.345 -0.036 0.000 1.261 97 W CB -0.472 28.890 29.460 -0.163 0.000 1.150 97 W HN 0.319 nan 8.180 nan 0.000 0.494 98 H N -0.831 118.417 119.070 0.297 0.000 2.357 98 H HA -0.053 4.503 4.556 0.000 0.000 0.301 98 H C 2.160 177.564 175.328 0.126 0.000 1.082 98 H CA 1.778 57.931 56.048 0.177 0.000 1.342 98 H CB -1.060 28.774 29.762 0.121 0.000 1.389 98 H HN 0.186 nan 8.280 nan 0.000 0.511 99 A N 0.969 123.930 122.820 0.234 0.000 1.858 99 A HA -0.198 4.122 4.320 0.000 0.000 0.216 99 A C 2.230 179.848 177.584 0.056 0.000 1.190 99 A CA 1.494 53.597 52.037 0.110 0.000 0.617 99 A CB -0.777 18.264 19.000 0.069 0.000 0.827 99 A HN 0.456 nan 8.150 nan 0.000 0.443 100 H N -0.551 118.551 119.070 0.054 0.000 2.321 100 H HA -0.021 4.535 4.556 0.000 0.000 0.300 100 H C 2.132 177.487 175.328 0.045 0.000 1.087 100 H CA 1.841 57.903 56.048 0.023 0.000 1.319 100 H CB -0.153 29.585 29.762 -0.040 0.000 1.379 100 H HN 0.377 nan 8.280 nan 0.000 0.501 101 L N 0.280 121.631 121.223 0.213 0.000 2.093 101 L HA -0.155 4.185 4.340 0.000 0.000 0.208 101 L C 2.231 179.166 176.870 0.108 0.000 1.085 101 L CA 0.756 55.696 54.840 0.167 0.000 0.755 101 L CB -0.239 41.950 42.059 0.217 0.000 0.904 101 L HN 0.133 nan 8.230 nan 0.000 0.435 102 D N 0.127 120.597 120.400 0.116 0.000 2.087 102 D HA -0.211 4.429 4.640 0.000 0.000 0.192 102 D C 2.013 178.328 176.300 0.026 0.000 0.993 102 D CA 1.264 55.306 54.000 0.069 0.000 0.828 102 D CB -0.168 40.674 40.800 0.070 0.000 0.968 102 D HN 0.081 nan 8.370 nan 0.000 0.448 103 L N 0.732 121.959 121.223 0.005 0.000 2.056 103 L HA -0.044 4.296 4.340 0.000 0.000 0.207 103 L C 1.425 178.287 176.870 -0.015 0.000 1.078 103 L CA 1.629 56.456 54.840 -0.022 0.000 0.749 103 L CB -0.288 41.727 42.059 -0.074 0.000 0.901 103 L HN -0.026 nan 8.230 nan 0.000 0.433 104 N N -1.863 116.834 118.700 -0.004 0.000 2.356 104 N HA 0.072 4.813 4.740 0.000 0.000 0.178 104 N C 1.305 176.802 175.510 -0.023 0.000 1.075 104 N CA 0.994 54.045 53.050 0.002 0.000 0.889 104 N CB 0.974 39.482 38.487 0.036 0.000 0.999 104 N HN 0.278 nan 8.380 nan 0.000 0.464 105 V N 0.133 120.034 119.914 -0.021 0.000 3.029 105 V HA 0.193 4.313 4.120 0.000 0.000 0.230 105 V C 1.954 178.004 176.094 -0.073 0.000 1.254 105 V CA 0.143 62.409 62.300 -0.058 0.000 1.276 105 V CB 0.321 32.130 31.823 -0.024 0.000 1.080 105 V HN -0.038 nan 8.190 nan 0.000 0.495 106 I N 0.115 120.665 120.570 -0.032 0.000 2.333 106 I HA -0.106 4.065 4.170 0.000 0.000 0.246 106 I C 2.389 178.478 176.117 -0.047 0.000 1.106 106 I CA 0.861 62.141 61.300 -0.034 0.000 1.411 106 I CB -0.268 37.732 38.000 0.000 0.000 1.082 106 I HN 0.105 nan 8.210 nan 0.000 0.420 107 V N 1.934 121.828 119.914 -0.034 0.000 2.231 107 V HA -0.212 3.908 4.120 0.000 0.000 0.248 107 V C -0.249 175.803 176.094 -0.070 0.000 1.054 107 V CA 2.456 64.740 62.300 -0.027 0.000 1.015 107 V CB -1.832 29.991 31.823 -0.000 0.000 0.638 107 V HN 0.302 nan 8.190 nan 0.000 0.444 108 P HA -0.106 nan 4.420 nan 0.000 0.217 108 P C 1.637 178.740 177.300 -0.328 0.000 1.150 108 P CA 1.916 64.755 63.100 -0.435 0.000 0.832 108 P CB -0.176 31.256 31.700 -0.447 0.000 0.787 109 A N -0.196 122.481 122.820 -0.238 0.000 1.933 109 A HA -0.198 4.122 4.320 0.000 0.000 0.218 109 A C 2.244 179.732 177.584 -0.161 0.000 1.175 109 A CA 1.531 53.422 52.037 -0.244 0.000 0.628 109 A CB -0.932 17.959 19.000 -0.183 0.000 0.814 109 A HN 0.061 nan 8.150 nan 0.000 0.444 110 E N -0.701 119.445 120.200 -0.091 0.000 2.060 110 E HA -0.067 4.284 4.350 0.000 0.000 0.189 110 E C 2.010 178.601 176.600 -0.014 0.000 0.974 110 E CA 0.727 57.102 56.400 -0.041 0.000 0.808 110 E CB -0.483 29.203 29.700 -0.024 0.000 0.768 110 E HN 0.452 nan 8.360 nan 0.000 0.453 111 L N 1.424 122.653 121.223 0.010 0.000 1.990 111 L HA -0.208 4.132 4.340 0.000 0.000 0.213 111 L C 2.227 179.141 176.870 0.073 0.000 1.072 111 L CA 1.854 56.732 54.840 0.064 0.000 0.755 111 L CB -0.769 41.380 42.059 0.151 0.000 0.889 111 L HN -0.031 nan 8.230 nan 0.000 0.432 112 S N -0.631 115.109 115.700 0.066 0.000 2.359 112 S HA -0.254 4.216 4.470 0.000 0.000 0.224 112 S C 2.059 176.692 174.600 0.056 0.000 1.035 112 S CA 1.542 59.766 58.200 0.041 0.000 1.018 112 S CB -0.520 62.558 63.200 -0.204 0.000 0.876 112 S HN 0.471 nan 8.310 nan 0.000 0.448 113 R N 1.131 121.635 120.500 0.007 0.000 2.091 113 R HA -0.141 4.200 4.340 0.000 0.000 0.238 113 R C 2.306 178.639 176.300 0.055 0.000 1.136 113 R CA 1.600 57.737 56.100 0.061 0.000 0.959 113 R CB -0.248 30.070 30.300 0.030 0.000 0.856 113 R HN 0.487 nan 8.270 nan 0.000 0.437 114 Q N 0.018 119.837 119.800 0.031 0.000 2.119 114 Q HA -0.073 4.268 4.340 0.000 0.000 0.201 114 Q C 1.861 177.871 176.000 0.017 0.000 0.972 114 Q CA 1.190 57.005 55.803 0.019 0.000 0.847 114 Q CB 0.092 28.835 28.738 0.008 0.000 0.903 114 Q HN 0.381 nan 8.270 nan 0.000 0.433 115 L N 0.500 121.739 121.223 0.027 0.000 2.612 115 L HA -0.012 4.328 4.340 0.000 0.000 0.230 115 L C 1.636 178.529 176.870 0.039 0.000 1.140 115 L CA -0.340 54.510 54.840 0.017 0.000 0.896 115 L CB -0.018 42.046 42.059 0.009 0.000 1.065 115 L HN 0.226 nan 8.230 nan 0.000 0.447 116 L N 1.284 122.549 121.223 0.069 0.000 2.079 116 L HA -0.110 4.230 4.340 0.000 0.000 0.210 116 L C -0.361 176.527 176.870 0.030 0.000 1.081 116 L CA 2.187 57.080 54.840 0.088 0.000 0.752 116 L CB -1.213 40.916 42.059 0.117 0.000 0.896 116 L HN 0.139 nan 8.230 nan 0.000 0.433 117 P HA -0.109 nan 4.420 nan 0.000 0.215 117 P C 1.574 178.835 177.300 -0.064 0.000 1.157 117 P CA 1.869 64.952 63.100 -0.029 0.000 0.863 117 P CB -0.138 31.544 31.700 -0.030 0.000 0.787 118 A N -0.571 122.215 122.820 -0.057 0.000 1.902 118 A HA -0.160 4.160 4.320 0.000 0.000 0.217 118 A C 2.219 179.763 177.584 -0.066 0.000 1.181 118 A CA 1.488 53.475 52.037 -0.083 0.000 0.623 118 A CB -1.717 17.255 19.000 -0.047 0.000 0.818 118 A HN 0.098 nan 8.150 nan 0.000 0.443 119 L N -1.088 120.126 121.223 -0.016 0.000 2.046 119 L HA -0.182 4.158 4.340 0.000 0.000 0.208 119 L C 2.848 179.711 176.870 -0.011 0.000 1.077 119 L CA 1.518 56.363 54.840 0.009 0.000 0.747 119 L CB -0.430 41.661 42.059 0.053 0.000 0.896 119 L HN 0.324 nan 8.230 nan 0.000 0.432 120 R N -0.236 120.248 120.500 -0.027 0.000 2.081 120 R HA -0.121 4.219 4.340 0.000 0.000 0.235 120 R C 2.471 178.733 176.300 -0.062 0.000 1.131 120 R CA 1.268 57.345 56.100 -0.038 0.000 0.960 120 R CB -0.552 29.726 30.300 -0.037 0.000 0.856 120 R HN 0.361 nan 8.270 nan 0.000 0.436 121 A N 1.299 124.039 122.820 -0.133 0.000 1.883 121 A HA -0.137 4.183 4.320 0.000 0.000 0.217 121 A C 2.240 179.760 177.584 -0.107 0.000 1.186 121 A CA 1.858 53.752 52.037 -0.239 0.000 0.624 121 A CB -0.634 18.006 19.000 -0.599 0.000 0.822 121 A HN 0.407 nan 8.150 nan 0.000 0.444 122 A N -1.561 121.242 122.820 -0.029 0.000 2.235 122 A HA 0.373 4.693 4.320 0.000 0.000 0.208 122 A C 1.175 178.804 177.584 0.075 0.000 1.172 122 A CA 0.964 53.091 52.037 0.151 0.000 0.786 122 A CB -0.727 18.378 19.000 0.176 0.000 0.804 122 A HN 0.908 nan 8.150 nan 0.000 0.479 123 S N -0.683 115.035 115.700 0.029 0.000 3.477 123 S HA -0.136 4.334 4.470 0.000 0.000 0.371 123 S C 0.881 175.493 174.600 0.020 0.000 0.965 123 S CA 0.395 58.603 58.200 0.015 0.000 1.239 123 S CB -1.505 61.703 63.200 0.013 0.000 0.918 123 S HN 1.225 nan 8.310 nan 0.000 0.498 124 G N -0.413 108.403 108.800 0.026 0.000 2.525 124 G HA2 0.513 4.474 3.960 0.000 0.000 0.287 124 G HA3 0.513 4.474 3.960 0.000 0.000 0.287 124 G C -0.062 174.851 174.900 0.023 0.000 1.350 124 G CA 0.015 45.135 45.100 0.033 0.000 1.039 124 G HN 0.748 nan 8.290 nan 0.000 0.513 125 C N -0.233 119.080 119.300 0.021 0.000 2.379 125 C HA 0.706 5.167 4.460 0.000 0.000 0.323 125 C C -0.289 174.698 174.990 -0.004 0.000 1.262 125 C CA -0.520 58.505 59.018 0.012 0.000 1.581 125 C CB 0.281 28.021 27.740 0.001 0.000 2.221 125 C HN 0.449 nan 8.230 nan 0.000 0.497 126 V N 7.359 127.284 119.914 0.017 0.000 2.417 126 V HA 0.532 4.652 4.120 0.000 0.000 0.291 126 V C -0.192 175.826 176.094 -0.127 0.000 1.024 126 V CA -0.234 62.029 62.300 -0.061 0.000 0.861 126 V CB 1.464 33.332 31.823 0.075 0.000 0.985 126 V HN 0.746 nan 8.190 nan 0.000 0.436 127 I N 4.936 125.365 120.570 -0.235 0.000 2.406 127 I HA 0.462 4.632 4.170 0.000 0.000 0.290 127 I C -1.204 174.784 176.117 -0.215 0.000 0.999 127 I CA -0.531 60.679 61.300 -0.149 0.000 1.124 127 I CB 1.604 39.565 38.000 -0.065 0.000 1.289 127 I HN 0.466 nan 8.210 nan 0.000 0.441 128 Y N 5.912 126.289 120.300 0.129 0.000 2.331 128 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 128 Y C 0.100 176.037 175.900 0.062 0.000 0.976 128 Y CA -0.987 57.181 58.100 0.114 0.000 1.137 128 Y CB 1.137 39.632 38.460 0.058 0.000 1.172 128 Y HN 0.271 nan 8.280 nan 0.000 0.478 129 I N 3.736 124.414 120.570 0.181 0.000 2.322 129 I HA 0.119 4.289 4.170 0.000 0.000 0.292 129 I C 0.312 176.483 176.117 0.091 0.000 1.060 129 I CA -0.407 60.959 61.300 0.109 0.000 1.309 129 I CB -0.057 37.987 38.000 0.073 0.000 1.415 129 I HN 0.687 nan 8.210 nan 0.000 0.492 142 T N 2.896 117.420 114.554 -0.051 0.000 2.857 142 T HA 0.164 4.514 4.350 0.000 0.000 0.266 142 T C 1.956 176.577 174.700 -0.131 0.000 1.048 142 T CA 0.759 62.864 62.100 0.008 0.000 1.139 142 T CB 0.088 69.016 68.868 0.100 0.000 0.874 142 T HN 0.528 nan 8.240 nan 0.000 0.455 143 I N -0.217 120.061 120.570 -0.487 0.000 2.353 143 I HA -0.096 4.074 4.170 0.000 0.000 0.248 143 I C 2.130 177.995 176.117 -0.420 0.000 1.119 143 I CA 1.309 62.051 61.300 -0.931 0.000 1.417 143 I CB -0.419 36.897 38.000 -1.141 0.000 1.078 143 I HN 0.326 nan 8.210 nan 0.000 0.421 144 Y N 1.952 122.031 120.300 -0.369 0.000 2.184 144 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 144 Y C 2.627 178.479 175.900 -0.080 0.000 1.129 144 Y CA 1.424 59.383 58.100 -0.235 0.000 1.144 144 Y CB -0.230 38.105 38.460 -0.208 0.000 0.995 144 Y HN 0.057 nan 8.280 nan 0.000 0.513 145 A N 0.861 123.735 122.820 0.089 0.000 1.908 145 A HA -0.183 4.137 4.320 0.000 0.000 0.218 145 A C 2.386 180.053 177.584 0.139 0.000 1.181 145 A CA 2.143 54.252 52.037 0.120 0.000 0.627 145 A CB -1.556 17.539 19.000 0.159 0.000 0.818 145 A HN 0.639 nan 8.150 nan 0.000 0.445 146 A N 0.117 122.995 122.820 0.098 0.000 1.898 146 A HA -0.057 4.264 4.320 0.000 0.000 0.216 146 A C 2.487 180.146 177.584 0.124 0.000 1.181 146 A CA 2.263 54.402 52.037 0.171 0.000 0.620 146 A CB -0.867 18.361 19.000 0.381 0.000 0.819 146 A HN 0.925 nan 8.150 nan 0.000 0.442 147 S N 0.649 116.364 115.700 0.025 0.000 2.414 147 S HA -0.168 4.302 4.470 0.000 0.000 0.227 147 S C 1.866 176.427 174.600 -0.066 0.000 1.022 147 S CA 1.269 59.471 58.200 0.004 0.000 0.958 147 S CB -0.336 62.877 63.200 0.022 0.000 0.797 147 S HN 0.770 nan 8.310 nan 0.000 0.493 148 K N 1.216 121.515 120.400 -0.168 0.000 2.097 148 K HA -0.106 4.214 4.320 0.000 0.000 0.205 148 K C 1.842 178.320 176.600 -0.205 0.000 1.050 148 K CA 1.578 57.722 56.287 -0.238 0.000 0.938 148 K CB -0.555 31.702 32.500 -0.405 0.000 0.718 148 K HN 0.421 nan 8.250 nan 0.000 0.442 149 H N 0.323 119.340 119.070 -0.089 0.000 2.389 149 H HA 0.065 4.621 4.556 0.000 0.000 0.299 149 H C 2.098 177.396 175.328 -0.050 0.000 1.081 149 H CA 1.789 57.805 56.048 -0.052 0.000 1.345 149 H CB -0.109 29.637 29.762 -0.025 0.000 1.393 149 H HN 0.456 nan 8.280 nan 0.000 0.520 150 A N 0.670 123.529 122.820 0.064 0.000 1.883 150 A HA -0.169 4.152 4.320 0.000 0.000 0.217 150 A C 2.263 179.808 177.584 -0.065 0.000 1.186 150 A CA 1.655 53.700 52.037 0.013 0.000 0.624 150 A CB -0.850 18.167 19.000 0.029 0.000 0.822 150 A HN 0.362 nan 8.150 nan 0.000 0.444 151 L N -0.399 120.763 121.223 -0.102 0.000 2.042 151 L HA -0.139 4.201 4.340 0.000 0.000 0.210 151 L C 2.407 179.146 176.870 -0.218 0.000 1.076 151 L CA 2.544 57.271 54.840 -0.189 0.000 0.749 151 L CB -0.584 41.381 42.059 -0.156 0.000 0.893 151 L HN 0.410 nan 8.230 nan 0.000 0.432 152 R N -0.137 120.275 120.500 -0.147 0.000 2.075 152 R HA -0.021 4.319 4.340 0.000 0.000 0.232 152 R C 2.198 178.445 176.300 -0.088 0.000 1.126 152 R CA 1.677 57.705 56.100 -0.119 0.000 0.963 152 R CB -1.354 28.878 30.300 -0.113 0.000 0.858 152 R HN 0.431 nan 8.270 nan 0.000 0.435 153 G N 0.931 109.697 108.800 -0.058 0.000 2.418 153 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 153 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 153 G C 1.334 176.198 174.900 -0.061 0.000 1.158 153 G CA 0.856 45.937 45.100 -0.032 0.000 0.771 153 G HN 0.374 nan 8.290 nan 0.000 0.545 154 L N 1.567 122.718 121.223 -0.120 0.000 1.997 154 L HA -0.045 4.295 4.340 0.000 0.000 0.216 154 L C 2.979 179.742 176.870 -0.178 0.000 1.074 154 L CA 2.629 57.365 54.840 -0.172 0.000 0.763 154 L CB -0.839 41.048 42.059 -0.286 0.000 0.890 154 L HN 0.235 nan 8.230 nan 0.000 0.434 155 A N -0.938 121.705 122.820 -0.294 0.000 1.898 155 A HA -0.191 4.129 4.320 0.000 0.000 0.216 155 A C 1.978 179.600 177.584 0.063 0.000 1.181 155 A CA 1.784 53.706 52.037 -0.192 0.000 0.620 155 A CB -0.870 17.982 19.000 -0.247 0.000 0.819 155 A HN 0.586 nan 8.150 nan 0.000 0.442 156 D N -0.080 120.332 120.400 0.020 0.000 2.224 156 D HA 0.050 4.690 4.640 0.000 0.000 0.205 156 D C 2.048 178.383 176.300 0.059 0.000 0.965 156 D CA 1.279 55.307 54.000 0.047 0.000 0.852 156 D CB -0.227 40.587 40.800 0.025 0.000 0.947 156 D HN 0.445 nan 8.370 nan 0.000 0.494 157 A N 0.160 123.020 122.820 0.067 0.000 1.935 157 A HA -0.056 4.265 4.320 0.000 0.000 0.214 157 A C 1.950 179.609 177.584 0.126 0.000 1.178 157 A CA 0.292 52.373 52.037 0.073 0.000 0.640 157 A CB -0.770 18.265 19.000 0.059 0.000 0.825 157 A HN 0.157 nan 8.150 nan 0.000 0.447 158 F N 1.218 121.168 119.950 -0.001 0.000 2.091 158 F HA -0.221 4.306 4.527 0.000 0.000 0.299 158 F C 2.337 178.166 175.800 0.048 0.000 1.103 158 F CA 2.056 60.075 58.000 0.032 0.000 1.228 158 F CB -0.350 38.686 39.000 0.060 0.000 0.984 158 F HN 0.260 nan 8.300 nan 0.000 0.477 159 R N 0.534 121.055 120.500 0.035 0.000 2.083 159 R HA -0.197 4.144 4.340 0.000 0.000 0.237 159 R C 2.307 178.548 176.300 -0.099 0.000 1.137 159 R CA 1.956 58.017 56.100 -0.065 0.000 0.951 159 R CB -0.320 30.002 30.300 0.036 0.000 0.851 159 R HN 0.263 nan 8.270 nan 0.000 0.434 160 K N 0.225 120.599 120.400 -0.042 0.000 2.057 160 K HA -0.152 4.168 4.320 0.000 0.000 0.207 160 K C 2.084 178.645 176.600 -0.064 0.000 1.049 160 K CA 1.782 58.046 56.287 -0.039 0.000 0.931 160 K CB -0.041 32.454 32.500 -0.009 0.000 0.714 160 K HN 0.326 nan 8.250 nan 0.000 0.440 161 E N 0.337 120.491 120.200 -0.077 0.000 2.110 161 E HA -0.166 4.184 4.350 0.000 0.000 0.193 161 E C 1.241 177.756 176.600 -0.142 0.000 0.988 161 E CA 0.979 57.330 56.400 -0.082 0.000 0.804 161 E CB 0.249 29.927 29.700 -0.037 0.000 0.745 161 E HN 0.212 nan 8.360 nan 0.000 0.458 162 E N -0.770 119.275 120.200 -0.259 0.000 2.481 162 E HA 0.121 4.471 4.350 0.000 0.000 0.198 162 E C 1.409 177.907 176.600 -0.170 0.000 1.027 162 E CA 0.192 56.434 56.400 -0.263 0.000 0.900 162 E CB 0.763 30.174 29.700 -0.481 0.000 0.993 162 E HN 0.175 nan 8.360 nan 0.000 0.482 163 A N 1.809 124.553 122.820 -0.127 0.000 1.908 163 A HA -0.220 4.100 4.320 0.000 0.000 0.218 163 A C 1.894 179.441 177.584 -0.062 0.000 1.181 163 A CA 1.632 53.620 52.037 -0.082 0.000 0.627 163 A CB -0.721 18.245 19.000 -0.056 0.000 0.818 163 A HN 0.272 nan 8.150 nan 0.000 0.445 164 N N 0.044 118.711 118.700 -0.056 0.000 2.453 164 N HA -0.087 4.654 4.740 0.000 0.000 0.183 164 N C 0.337 175.822 175.510 -0.041 0.000 1.041 164 N CA 0.753 53.778 53.050 -0.041 0.000 0.900 164 N CB -0.073 38.394 38.487 -0.033 0.000 0.961 164 N HN 0.409 nan 8.380 nan 0.000 0.443 165 N N 0.006 118.673 118.700 -0.056 0.000 2.314 165 N HA 0.093 4.834 4.740 0.000 0.000 0.200 165 N C 0.851 176.333 175.510 -0.048 0.000 1.135 165 N CA 0.354 53.374 53.050 -0.050 0.000 0.835 165 N CB 0.780 39.232 38.487 -0.058 0.000 0.989 165 N HN 0.246 nan 8.380 nan 0.000 0.478 166 G N 0.683 109.455 108.800 -0.048 0.000 2.143 166 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 166 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 166 G C -0.002 174.875 174.900 -0.038 0.000 0.981 166 G CA -0.191 44.887 45.100 -0.036 0.000 0.665 166 G HN 0.334 nan 8.290 nan 0.000 0.528 167 I N 0.375 120.907 120.570 -0.063 0.000 2.396 167 I HA 0.438 4.608 4.170 0.000 0.000 0.292 167 I C 0.920 177.003 176.117 -0.056 0.000 0.999 167 I CA -0.733 60.532 61.300 -0.059 0.000 1.310 167 I CB 1.164 39.105 38.000 -0.097 0.000 1.404 167 I HN 0.003 nan 8.210 nan 0.000 0.496 168 R N 4.115 124.603 120.500 -0.020 0.000 2.428 168 R HA 0.684 5.025 4.340 0.000 0.000 0.294 168 R C -1.170 175.150 176.300 0.033 0.000 1.000 168 R CA -0.589 55.508 56.100 -0.006 0.000 0.960 168 R CB 1.971 32.268 30.300 -0.005 0.000 1.076 168 R HN 0.358 nan 8.270 nan 0.000 0.475 169 V N 1.552 121.501 119.914 0.059 0.000 2.588 169 V HA 0.489 4.609 4.120 0.000 0.000 0.304 169 V C -0.686 175.495 176.094 0.146 0.000 1.042 169 V CA -0.547 61.845 62.300 0.154 0.000 0.877 169 V CB 1.851 33.816 31.823 0.237 0.000 0.996 169 V HN 0.844 nan 8.190 nan 0.000 0.425 170 S N 3.306 119.106 115.700 0.167 0.000 2.546 170 S HA 0.852 5.322 4.470 0.000 0.000 0.274 170 S C -0.534 174.180 174.600 0.190 0.000 1.121 170 S CA -0.129 58.154 58.200 0.138 0.000 0.887 170 S CB 2.275 65.520 63.200 0.075 0.000 1.094 170 S HN 1.029 nan 8.310 nan 0.000 0.474 171 T N 0.268 114.918 114.554 0.159 0.000 2.887 171 T HA 0.753 5.103 4.350 0.000 0.000 0.288 171 T C -0.913 173.851 174.700 0.107 0.000 1.021 171 T CA -0.730 61.465 62.100 0.158 0.000 1.000 171 T CB 1.331 70.272 68.868 0.120 0.000 1.034 171 T HN 0.559 nan 8.240 nan 0.000 0.467 172 V N 2.642 122.613 119.914 0.096 0.000 2.378 172 V HA 0.494 4.614 4.120 0.000 0.000 0.288 172 V C -0.218 175.906 176.094 0.050 0.000 1.016 172 V CA -0.792 61.551 62.300 0.071 0.000 0.840 172 V CB 1.619 33.483 31.823 0.067 0.000 0.994 172 V HN 1.090 nan 8.190 nan 0.000 0.431 173 S N 7.130 122.850 115.700 0.033 0.000 2.505 173 S HA 0.456 4.926 4.470 0.000 0.000 0.280 173 S C -2.562 172.045 174.600 0.011 0.000 1.197 173 S CA -1.141 57.064 58.200 0.008 0.000 1.138 173 S CB 0.891 64.086 63.200 -0.009 0.000 1.010 173 S HN 0.542 nan 8.310 nan 0.000 0.480 174 P HA 0.530 nan 4.420 nan 0.000 0.272 174 P C 0.349 177.668 177.300 0.032 0.000 1.240 174 P CA -0.109 63.008 63.100 0.028 0.000 0.791 174 P CB 0.694 32.418 31.700 0.040 0.000 0.978 175 G N -0.030 108.793 108.800 0.039 0.000 2.649 175 G HA2 0.603 4.563 3.960 0.000 0.000 0.290 175 G HA3 0.603 4.563 3.960 0.000 0.000 0.290 175 G C -3.106 171.820 174.900 0.043 0.000 1.426 175 G CA -1.127 44.001 45.100 0.046 0.000 0.794 175 G HN 0.224 nan 8.290 nan 0.000 0.483 201 P HA -0.256 nan 4.420 nan 0.000 0.216 201 P C 1.255 178.554 177.300 -0.002 0.000 1.150 201 P CA 2.012 65.110 63.100 -0.002 0.000 0.843 201 P CB 0.133 31.826 31.700 -0.012 0.000 0.787 202 K N 0.770 121.169 120.400 -0.002 0.000 2.211 202 K HA -0.177 4.143 4.320 0.000 0.000 0.204 202 K C 1.898 178.502 176.600 0.006 0.000 1.047 202 K CA 1.474 57.761 56.287 0.000 0.000 0.935 202 K CB -1.204 31.296 32.500 0.000 0.000 0.728 202 K HN 0.295 nan 8.250 nan 0.000 0.452 203 E N 0.260 120.463 120.200 0.005 0.000 2.216 203 E HA -0.022 4.328 4.350 0.000 0.000 0.192 203 E C 1.968 178.576 176.600 0.013 0.000 0.988 203 E CA 0.680 57.084 56.400 0.007 0.000 0.834 203 E CB -0.074 29.628 29.700 0.002 0.000 0.772 203 E HN 0.529 nan 8.360 nan 0.000 0.479 204 I N 1.281 121.859 120.570 0.014 0.000 2.353 204 I HA -0.132 4.038 4.170 0.000 0.000 0.248 204 I C 2.405 178.536 176.117 0.023 0.000 1.119 204 I CA 0.849 62.161 61.300 0.020 0.000 1.417 204 I CB -1.401 36.610 38.000 0.017 0.000 1.078 204 I HN -0.058 nan 8.210 nan 0.000 0.421 205 A N 1.595 124.423 122.820 0.014 0.000 1.902 205 A HA -0.216 4.104 4.320 0.000 0.000 0.217 205 A C 2.067 179.669 177.584 0.030 0.000 1.181 205 A CA 1.842 53.886 52.037 0.012 0.000 0.623 205 A CB -0.714 18.287 19.000 0.003 0.000 0.818 205 A HN 0.423 nan 8.150 nan 0.000 0.443 206 N N 0.699 119.420 118.700 0.035 0.000 2.120 206 N HA -0.124 4.616 4.740 0.000 0.000 0.188 206 N C 1.822 177.389 175.510 0.095 0.000 1.024 206 N CA 1.632 54.714 53.050 0.055 0.000 0.852 206 N CB -0.673 37.835 38.487 0.035 0.000 1.003 206 N HN 0.488 nan 8.380 nan 0.000 0.424 207 A N 0.964 123.834 122.820 0.082 0.000 1.933 207 A HA -0.038 4.283 4.320 0.000 0.000 0.218 207 A C 2.348 180.032 177.584 0.167 0.000 1.175 207 A CA 0.842 52.958 52.037 0.132 0.000 0.628 207 A CB -0.604 18.448 19.000 0.086 0.000 0.814 207 A HN 0.204 nan 8.150 nan 0.000 0.444 208 I N -1.085 119.541 120.570 0.093 0.000 2.252 208 I HA -0.213 3.957 4.170 0.000 0.000 0.245 208 I C 2.637 178.786 176.117 0.052 0.000 1.102 208 I CA 1.525 62.858 61.300 0.056 0.000 1.385 208 I CB -0.146 37.861 38.000 0.012 0.000 1.064 208 I HN 0.298 nan 8.210 nan 0.000 0.414 209 R N 1.161 121.702 120.500 0.068 0.000 2.091 209 R HA -0.252 4.088 4.340 0.000 0.000 0.238 209 R C 2.195 178.546 176.300 0.086 0.000 1.136 209 R CA 1.847 57.988 56.100 0.070 0.000 0.959 209 R CB -1.166 29.179 30.300 0.076 0.000 0.856 209 R HN 0.312 nan 8.270 nan 0.000 0.437 210 F N 0.112 120.070 119.950 0.014 0.000 2.095 210 F HA -0.168 4.359 4.527 0.000 0.000 0.298 210 F C 1.875 177.686 175.800 0.017 0.000 1.104 210 F CA 1.767 59.776 58.000 0.015 0.000 1.232 210 F CB -0.594 38.413 39.000 0.013 0.000 0.987 210 F HN -0.091 nan 8.300 nan 0.000 0.475 211 V N 2.156 122.002 119.914 -0.113 0.000 2.295 211 V HA -0.301 3.820 4.120 0.000 0.000 0.246 211 V C 2.544 178.524 176.094 -0.189 0.000 1.049 211 V CA 2.142 64.319 62.300 -0.205 0.000 1.024 211 V CB -0.864 30.949 31.823 -0.017 0.000 0.648 211 V HN 0.593 nan 8.190 nan 0.000 0.447 212 I N -1.897 118.616 120.570 -0.095 0.000 2.546 212 I HA -0.071 4.099 4.170 0.000 0.000 0.255 212 I C 1.528 177.603 176.117 -0.071 0.000 1.163 212 I CA 1.605 62.872 61.300 -0.054 0.000 1.457 212 I CB -0.577 37.429 38.000 0.009 0.000 1.092 212 I HN 0.171 nan 8.210 nan 0.000 0.434 213 D N 2.440 122.777 120.400 -0.104 0.000 2.349 213 D HA 0.264 4.904 4.640 0.000 0.000 0.224 213 D C 1.145 177.355 176.300 -0.150 0.000 1.029 213 D CA 0.331 54.275 54.000 -0.093 0.000 0.879 213 D CB 0.170 40.940 40.800 -0.050 0.000 0.906 213 D HN 0.494 nan 8.370 nan 0.000 0.528 214 A N 0.197 122.877 122.820 -0.234 0.000 2.429 214 A HA 0.480 4.800 4.320 0.000 0.000 0.242 214 A C 1.261 178.776 177.584 -0.115 0.000 1.088 214 A CA 0.231 52.127 52.037 -0.235 0.000 0.784 214 A CB 0.071 18.908 19.000 -0.270 0.000 1.038 214 A HN 0.192 nan 8.150 nan 0.000 0.501 215 G N -1.340 107.412 108.800 -0.082 0.000 2.683 215 G HA2 0.418 4.378 3.960 0.000 0.000 0.260 215 G HA3 0.418 4.378 3.960 0.000 0.000 0.260 215 G C 1.006 175.884 174.900 -0.037 0.000 1.238 215 G CA 0.616 45.690 45.100 -0.043 0.000 0.934 215 G HN 1.185 nan 8.290 nan 0.000 0.534 216 E N -1.513 118.672 120.200 -0.024 0.000 2.110 216 E HA -0.140 4.210 4.350 0.000 0.000 0.193 216 E C 2.441 179.030 176.600 -0.018 0.000 0.988 216 E CA 2.201 58.589 56.400 -0.020 0.000 0.804 216 E CB -1.010 28.682 29.700 -0.014 0.000 0.745 216 E HN 0.776 nan 8.360 nan 0.000 0.458 217 T N -2.826 111.719 114.554 -0.015 0.000 3.107 217 T HA 0.225 4.575 4.350 0.000 0.000 0.249 217 T C 0.602 175.295 174.700 -0.012 0.000 1.096 217 T CA 0.600 62.694 62.100 -0.011 0.000 1.012 217 T CB 0.249 69.114 68.868 -0.006 0.000 0.977 217 T HN 0.241 nan 8.240 nan 0.000 0.527 218 T N 1.601 116.143 114.554 -0.020 0.000 2.876 218 T HA 0.527 4.877 4.350 0.000 0.000 0.289 218 T C -1.095 173.583 174.700 -0.037 0.000 1.014 218 T CA -0.748 61.339 62.100 -0.021 0.000 0.986 218 T CB 2.665 71.521 68.868 -0.020 0.000 1.021 218 T HN 0.140 nan 8.240 nan 0.000 0.458 219 Q N 1.472 121.256 119.800 -0.026 0.000 2.342 219 Q HA 0.515 4.855 4.340 0.000 0.000 0.267 219 Q C -0.967 175.019 176.000 -0.024 0.000 1.038 219 Q CA -0.985 54.799 55.803 -0.031 0.000 0.832 219 Q CB 1.614 30.346 28.738 -0.011 0.000 1.323 219 Q HN 0.456 nan 8.270 nan 0.000 0.448 220 I N 3.258 123.803 120.570 -0.043 0.000 2.347 220 I HA 0.074 4.244 4.170 0.000 0.000 0.283 220 I C 1.445 177.586 176.117 0.041 0.000 1.058 220 I CA 0.054 61.359 61.300 0.008 0.000 1.202 220 I CB 0.325 38.309 38.000 -0.026 0.000 1.386 220 I HN 0.764 nan 8.210 nan 0.000 0.475 221 T N 2.132 116.718 114.554 0.053 0.000 2.985 221 T HA -0.007 4.343 4.350 0.000 0.000 0.266 221 T C 0.765 175.512 174.700 0.079 0.000 1.076 221 T CA 0.530 62.667 62.100 0.062 0.000 1.135 221 T CB 0.014 68.913 68.868 0.053 0.000 0.890 221 T HN 0.468 nan 8.240 nan 0.000 0.480 222 N N -0.631 118.118 118.700 0.082 0.000 2.446 222 N HA 0.462 5.202 4.740 0.000 0.000 0.272 222 N C -2.256 173.309 175.510 0.091 0.000 1.127 222 N CA -0.728 52.370 53.050 0.081 0.000 0.896 222 N CB 2.336 40.859 38.487 0.060 0.000 1.658 222 N HN -0.013 nan 8.380 nan 0.000 0.483 223 V N 2.174 122.140 119.914 0.086 0.000 2.447 223 V HA 0.386 4.506 4.120 0.000 0.000 0.292 223 V C -1.067 175.054 176.094 0.046 0.000 1.021 223 V CA -0.871 61.475 62.300 0.077 0.000 0.850 223 V CB 1.480 33.366 31.823 0.104 0.000 1.005 223 V HN 0.656 nan 8.190 nan 0.000 0.426 224 D N 4.046 124.463 120.400 0.029 0.000 2.295 224 D HA 0.445 5.085 4.640 0.000 0.000 0.248 224 D C -0.313 175.993 176.300 0.011 0.000 1.154 224 D CA 0.146 54.156 54.000 0.017 0.000 0.857 224 D CB 2.284 43.091 40.800 0.012 0.000 1.117 224 D HN 0.263 nan 8.370 nan 0.000 0.468 225 V N 3.272 123.193 119.914 0.013 0.000 2.680 225 V HA 0.607 4.728 4.120 0.000 0.000 0.309 225 V C 0.113 176.214 176.094 0.012 0.000 1.052 225 V CA -0.751 61.555 62.300 0.009 0.000 0.908 225 V CB 2.202 34.033 31.823 0.014 0.000 1.001 225 V HN 0.413 nan 8.190 nan 0.000 0.431 226 R N 2.115 122.619 120.500 0.007 0.000 2.739 226 R HA 0.716 5.056 4.340 0.000 0.000 0.271 226 R C -2.563 173.740 176.300 0.006 0.000 1.010 226 R CA -1.137 54.969 56.100 0.010 0.000 0.897 226 R CB 1.140 31.445 30.300 0.008 0.000 1.236 226 R HN 0.633 nan 8.270 nan 0.000 0.466 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.102 63.100 0.004 0.000 0.800 227 P CB 0.000 31.703 31.700 0.005 0.000 0.726