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 2qjy_1_O DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.883 174.900 -0.029 0.000 0.946 9 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 10 T N 1.493 116.044 114.554 -0.005 0.000 3.278 10 T HA 0.155 4.505 4.350 0.000 0.000 0.251 10 T C 1.947 176.684 174.700 0.061 0.000 1.039 10 T CA 0.732 62.849 62.100 0.028 0.000 0.935 10 T CB -0.033 68.869 68.868 0.057 0.000 1.034 10 T HN 0.547 nan 8.240 nan 0.000 0.575 11 R N 1.699 122.210 120.500 0.019 0.000 2.112 11 R HA 0.138 4.478 4.340 0.000 0.000 0.216 11 R C 2.324 178.676 176.300 0.087 0.000 1.080 11 R CA 0.401 56.534 56.100 0.055 0.000 0.996 11 R CB -0.236 30.067 30.300 0.004 0.000 0.902 11 R HN 0.281 nan 8.270 nan 0.000 0.449 12 R N 0.274 120.726 120.500 -0.080 0.000 2.173 12 R HA -0.005 4.335 4.340 0.000 0.000 0.208 12 R C 0.767 176.732 176.300 -0.560 0.000 1.035 12 R CA 1.507 57.418 56.100 -0.314 0.000 1.004 12 R CB -0.161 29.916 30.300 -0.372 0.000 0.917 12 R HN 0.174 nan 8.270 nan 0.000 0.462 13 D N 0.502 120.726 120.400 -0.294 0.000 2.149 13 D HA -0.133 4.507 4.640 0.000 0.000 0.201 13 D C 1.630 177.872 176.300 -0.095 0.000 0.972 13 D CA 0.993 54.834 54.000 -0.265 0.000 0.835 13 D CB -0.106 40.617 40.800 -0.129 0.000 0.966 13 D HN 0.302 nan 8.370 nan 0.000 0.476 14 F N 0.560 120.485 119.950 -0.042 0.000 2.134 14 F HA -0.105 4.422 4.527 0.000 0.000 0.299 14 F C 1.814 177.675 175.800 0.102 0.000 1.097 14 F CA 0.829 58.885 58.000 0.093 0.000 1.264 14 F CB -0.585 38.446 39.000 0.051 0.000 1.001 14 F HN 0.032 nan 8.300 nan 0.000 0.479 15 L N 0.239 121.214 121.223 -0.413 0.000 1.970 15 L HA -0.248 4.092 4.340 0.000 0.000 0.212 15 L C 2.328 179.117 176.870 -0.135 0.000 1.071 15 L CA 1.960 56.542 54.840 -0.430 0.000 0.751 15 L CB -1.523 40.517 42.059 -0.032 0.000 0.889 15 L HN 0.228 nan 8.230 nan 0.000 0.432 16 Y N -1.393 118.793 120.300 -0.189 0.000 2.241 16 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 16 Y C 2.608 178.435 175.900 -0.122 0.000 1.166 16 Y CA 1.054 59.060 58.100 -0.156 0.000 1.203 16 Y CB -1.293 37.062 38.460 -0.175 0.000 0.977 16 Y HN 0.257 nan 8.280 nan 0.000 0.529 17 Y N -0.718 119.561 120.300 -0.035 0.000 2.184 17 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 17 Y C 2.595 178.405 175.900 -0.151 0.000 1.129 17 Y CA 0.609 58.664 58.100 -0.074 0.000 1.144 17 Y CB -1.034 37.392 38.460 -0.057 0.000 0.995 17 Y HN 0.026 nan 8.280 nan 0.000 0.513 18 A N -1.112 121.606 122.820 -0.170 0.000 1.972 18 A HA -0.162 4.158 4.320 0.000 0.000 0.219 18 A C 2.324 179.843 177.584 -0.109 0.000 1.169 18 A CA 2.133 54.030 52.037 -0.232 0.000 0.635 18 A CB -1.093 17.560 19.000 -0.579 0.000 0.810 18 A HN 0.416 nan 8.150 nan 0.000 0.446 19 T N 0.161 114.662 114.554 -0.088 0.000 2.639 19 T HA -0.007 4.343 4.350 0.000 0.000 0.261 19 T C 2.302 176.994 174.700 -0.014 0.000 1.053 19 T CA 1.763 63.839 62.100 -0.040 0.000 1.158 19 T CB -0.562 68.288 68.868 -0.029 0.000 0.863 19 T HN 0.600 nan 8.240 nan 0.000 0.413 20 A N 1.231 124.058 122.820 0.011 0.000 1.986 20 A HA -0.011 4.310 4.320 0.000 0.000 0.220 20 A C 2.531 180.129 177.584 0.023 0.000 1.171 20 A CA 2.127 54.178 52.037 0.024 0.000 0.640 20 A CB -1.394 17.645 19.000 0.066 0.000 0.811 20 A HN 0.546 nan 8.150 nan 0.000 0.451 21 G N -0.654 108.159 108.800 0.022 0.000 2.421 21 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 21 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 21 G C 1.762 176.662 174.900 -0.002 0.000 1.171 21 G CA 1.396 46.498 45.100 0.003 0.000 0.775 21 G HN 0.833 nan 8.290 nan 0.000 0.543 22 A N 0.894 123.711 122.820 -0.005 0.000 1.933 22 A HA 0.159 4.479 4.320 0.000 0.000 0.218 22 A C 2.666 180.251 177.584 0.001 0.000 1.175 22 A CA 2.098 54.134 52.037 -0.002 0.000 0.628 22 A CB -1.095 17.903 19.000 -0.004 0.000 0.814 22 A HN 0.531 nan 8.150 nan 0.000 0.444 23 G N -0.253 108.546 108.800 -0.001 0.000 2.511 23 G HA2 -0.076 3.884 3.960 0.000 0.000 0.216 23 G HA3 -0.076 3.884 3.960 0.000 0.000 0.216 23 G C 1.847 176.750 174.900 0.005 0.000 1.218 23 G CA 1.923 47.023 45.100 -0.000 0.000 0.788 23 G HN 0.918 nan 8.290 nan 0.000 0.560 24 A N -0.171 122.653 122.820 0.006 0.000 1.915 24 A HA -0.109 4.212 4.320 0.000 0.000 0.220 24 A C 2.649 180.238 177.584 0.009 0.000 1.198 24 A CA 2.484 54.526 52.037 0.008 0.000 0.647 24 A CB -0.923 18.080 19.000 0.006 0.000 0.825 24 A HN 0.380 nan 8.150 nan 0.000 0.456 25 V N -0.497 119.420 119.914 0.006 0.000 2.295 25 V HA -0.248 3.872 4.120 0.000 0.000 0.246 25 V C 3.064 179.168 176.094 0.016 0.000 1.049 25 V CA 2.084 64.388 62.300 0.008 0.000 1.024 25 V CB -1.261 30.565 31.823 0.005 0.000 0.648 25 V HN 0.675 nan 8.190 nan 0.000 0.447 26 A N -0.417 122.413 122.820 0.015 0.000 1.902 26 A HA -0.236 4.084 4.320 0.000 0.000 0.217 26 A C 2.398 179.997 177.584 0.025 0.000 1.181 26 A CA 2.557 54.606 52.037 0.019 0.000 0.623 26 A CB -1.048 17.960 19.000 0.013 0.000 0.818 26 A HN 0.505 nan 8.150 nan 0.000 0.443 27 T N -0.160 114.407 114.554 0.021 0.000 2.652 27 T HA -0.099 4.251 4.350 0.000 0.000 0.267 27 T C 1.984 176.708 174.700 0.040 0.000 1.039 27 T CA 1.708 63.822 62.100 0.024 0.000 1.153 27 T CB -0.785 68.094 68.868 0.018 0.000 0.863 27 T HN 0.603 nan 8.240 nan 0.000 0.428 28 G N 1.027 109.852 108.800 0.042 0.000 2.418 28 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 28 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 28 G C 1.825 176.785 174.900 0.100 0.000 1.158 28 G CA 0.907 46.045 45.100 0.063 0.000 0.771 28 G HN 0.598 nan 8.290 nan 0.000 0.545 29 A N 0.808 123.675 122.820 0.078 0.000 2.024 29 A HA 0.283 4.603 4.320 0.000 0.000 0.220 29 A C 2.678 180.323 177.584 0.103 0.000 1.164 29 A CA 2.206 54.303 52.037 0.099 0.000 0.643 29 A CB -0.446 18.591 19.000 0.063 0.000 0.806 29 A HN 0.728 nan 8.150 nan 0.000 0.451 30 A N -1.030 121.833 122.820 0.071 0.000 1.943 30 A HA 0.216 4.536 4.320 0.000 0.000 0.213 30 A C 2.143 179.754 177.584 0.046 0.000 1.181 30 A CA 1.212 53.276 52.037 0.045 0.000 0.653 30 A CB -0.545 18.471 19.000 0.027 0.000 0.833 30 A HN 0.288 nan 8.150 nan 0.000 0.451 31 V N -0.867 119.091 119.914 0.072 0.000 2.307 31 V HA -0.251 3.869 4.120 0.000 0.000 0.245 31 V C 2.213 178.373 176.094 0.111 0.000 1.045 31 V CA 1.655 64.000 62.300 0.074 0.000 1.024 31 V CB -0.945 30.928 31.823 0.083 0.000 0.651 31 V HN 0.846 nan 8.190 nan 0.000 0.449 32 W N 2.783 124.077 121.300 -0.010 0.000 2.302 32 W HA -0.186 4.474 4.660 0.000 0.000 0.320 32 W C -0.458 176.055 176.519 -0.011 0.000 1.241 32 W CA 2.228 59.566 57.345 -0.011 0.000 1.264 32 W CB -1.463 27.991 29.460 -0.010 0.000 1.154 32 W HN 0.317 nan 8.180 nan 0.000 0.483 33 P HA -0.183 nan 4.420 nan 0.000 0.220 33 P C 1.869 178.968 177.300 -0.335 0.000 1.148 33 P CA 1.518 64.351 63.100 -0.445 0.000 0.803 33 P CB -0.448 31.137 31.700 -0.190 0.000 0.782 34 L N -1.305 119.796 121.223 -0.205 0.000 2.217 34 L HA -0.067 4.273 4.340 0.000 0.000 0.211 34 L C 2.626 179.389 176.870 -0.179 0.000 1.107 34 L CA 1.016 55.769 54.840 -0.146 0.000 0.783 34 L CB -0.493 41.521 42.059 -0.075 0.000 0.919 34 L HN -0.093 nan 8.230 nan 0.000 0.442 35 I N -0.679 119.744 120.570 -0.246 0.000 2.385 35 I HA -0.220 3.950 4.170 0.000 0.000 0.244 35 I C 2.242 178.118 176.117 -0.403 0.000 1.089 35 I CA 0.933 62.090 61.300 -0.239 0.000 1.410 35 I CB -0.267 37.665 38.000 -0.114 0.000 1.117 35 I HN 0.296 nan 8.210 nan 0.000 0.429 36 N N 1.069 119.285 118.700 -0.808 0.000 2.443 36 N HA -0.234 4.507 4.740 0.000 0.000 0.184 36 N C 1.747 177.019 175.510 -0.397 0.000 1.037 36 N CA 0.876 53.449 53.050 -0.796 0.000 0.896 36 N CB 0.202 37.892 38.487 -1.327 0.000 0.959 36 N HN 0.431 nan 8.380 nan 0.000 0.442 37 Q N -0.045 119.568 119.800 -0.312 0.000 2.291 37 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 37 Q C 1.610 177.524 176.000 -0.143 0.000 0.970 37 Q CA 1.220 56.908 55.803 -0.191 0.000 0.876 37 Q CB -0.345 28.302 28.738 -0.153 0.000 0.935 37 Q HN 0.374 nan 8.270 nan 0.000 0.455 38 M N 0.261 119.772 119.600 -0.148 0.000 2.558 38 M HA 0.074 4.554 4.480 0.000 0.000 0.255 38 M C -0.244 176.003 176.300 -0.088 0.000 1.113 38 M CA 0.120 55.359 55.300 -0.102 0.000 1.097 38 M CB 0.095 32.642 32.600 -0.089 0.000 1.426 38 M HN 0.271 nan 8.290 nan 0.000 0.488 39 N N 0.422 119.059 118.700 -0.104 0.000 2.444 39 N HA 0.130 4.870 4.740 0.000 0.000 0.255 39 N C -2.420 173.056 175.510 -0.058 0.000 1.255 39 N CA -1.229 51.781 53.050 -0.067 0.000 0.933 39 N CB 0.291 38.747 38.487 -0.052 0.000 1.143 39 N HN -0.122 nan 8.380 nan 0.000 0.453 40 P HA -0.079 nan 4.420 nan 0.000 0.259 40 P C -0.668 176.609 177.300 -0.038 0.000 1.163 40 P CA 0.247 63.322 63.100 -0.042 0.000 0.760 40 P CB 0.319 31.995 31.700 -0.039 0.000 0.762 41 S N 2.377 118.054 115.700 -0.038 0.000 2.645 41 S HA 0.472 4.942 4.470 0.000 0.000 0.266 41 S C 1.524 176.110 174.600 -0.025 0.000 1.258 41 S CA -0.177 58.003 58.200 -0.034 0.000 0.990 41 S CB 1.047 64.227 63.200 -0.034 0.000 0.967 41 S HN 0.452 nan 8.310 nan 0.000 0.556 42 A N 1.293 124.101 122.820 -0.019 0.000 1.986 42 A HA -0.194 4.126 4.320 0.000 0.000 0.220 42 A C 1.901 179.479 177.584 -0.011 0.000 1.171 42 A CA 1.886 53.915 52.037 -0.012 0.000 0.640 42 A CB -1.175 17.820 19.000 -0.009 0.000 0.811 42 A HN 0.986 nan 8.150 nan 0.000 0.451 43 D N -0.394 119.999 120.400 -0.012 0.000 2.183 43 D HA -0.081 4.559 4.640 0.000 0.000 0.203 43 D C 1.793 178.086 176.300 -0.012 0.000 0.969 43 D CA 1.411 55.406 54.000 -0.009 0.000 0.842 43 D CB -0.634 40.161 40.800 -0.009 0.000 0.957 43 D HN 0.282 nan 8.370 nan 0.000 0.484 44 V N 0.951 120.853 119.914 -0.020 0.000 2.331 44 V HA -0.170 3.950 4.120 0.000 0.000 0.242 44 V C 2.534 178.610 176.094 -0.029 0.000 1.034 44 V CA 1.250 63.533 62.300 -0.028 0.000 1.027 44 V CB -0.651 31.150 31.823 -0.036 0.000 0.667 44 V HN 0.121 nan 8.190 nan 0.000 0.457 45 Q N 0.182 119.967 119.800 -0.025 0.000 2.585 45 Q HA -0.099 4.241 4.340 0.000 0.000 0.219 45 Q C 1.268 177.260 176.000 -0.014 0.000 0.984 45 Q CA 0.873 56.663 55.803 -0.022 0.000 0.915 45 Q CB -0.312 28.417 28.738 -0.015 0.000 0.967 45 Q HN 0.617 nan 8.270 nan 0.000 0.530 46 A N 1.336 124.150 122.820 -0.009 0.000 3.074 46 A HA 0.167 4.487 4.320 0.000 0.000 0.251 46 A C 0.161 177.748 177.584 0.005 0.000 1.695 46 A CA -0.199 51.840 52.037 0.003 0.000 1.343 46 A CB -0.642 18.363 19.000 0.009 0.000 1.078 46 A HN 0.420 nan 8.150 nan 0.000 0.644 47 L N 1.791 123.011 121.223 -0.005 0.000 2.678 47 L HA 0.351 4.691 4.340 0.000 0.000 0.276 47 L C 0.729 177.623 176.870 0.040 0.000 1.142 47 L CA -0.339 54.492 54.840 -0.014 0.000 0.961 47 L CB 0.053 42.089 42.059 -0.038 0.000 1.291 47 L HN 0.574 nan 8.230 nan 0.000 0.476 48 A N 4.178 127.045 122.820 0.079 0.000 2.372 48 A HA 0.682 5.002 4.320 0.000 0.000 0.271 48 A C 0.088 177.813 177.584 0.235 0.000 1.470 48 A CA -0.282 51.836 52.037 0.136 0.000 0.827 48 A CB 0.413 19.495 19.000 0.137 0.000 1.405 48 A HN 0.710 nan 8.150 nan 0.000 0.536 49 S N -1.232 114.573 115.700 0.176 0.000 2.569 49 S HA 0.650 5.120 4.470 0.000 0.000 0.280 49 S C -0.589 173.949 174.600 -0.104 0.000 1.111 49 S CA -0.168 58.053 58.200 0.035 0.000 0.887 49 S CB 1.387 64.539 63.200 -0.080 0.000 1.095 49 S HN 0.942 nan 8.310 nan 0.000 0.476 50 I N -1.644 118.664 120.570 -0.436 0.000 3.145 50 I HA 0.807 4.977 4.170 0.000 0.000 0.313 50 I C -1.826 173.871 176.117 -0.700 0.000 1.122 50 I CA -1.180 59.913 61.300 -0.345 0.000 0.987 50 I CB 1.663 39.533 38.000 -0.217 0.000 1.236 50 I HN 0.458 nan 8.210 nan 0.000 0.453 51 F N 2.369 122.217 119.950 -0.171 0.000 2.495 51 F HA 0.696 5.224 4.527 0.000 0.000 0.327 51 F C -0.315 175.382 175.800 -0.172 0.000 1.103 51 F CA -0.905 56.988 58.000 -0.178 0.000 0.949 51 F CB 2.186 41.110 39.000 -0.127 0.000 1.142 51 F HN 0.116 nan 8.300 nan 0.000 0.457 52 V N 1.669 121.527 119.914 -0.094 0.000 2.444 52 V HA 0.249 4.369 4.120 0.000 0.000 0.294 52 V C -0.786 175.250 176.094 -0.098 0.000 1.022 52 V CA -0.880 61.356 62.300 -0.108 0.000 0.850 52 V CB 1.675 33.388 31.823 -0.183 0.000 0.992 52 V HN 0.684 nan 8.190 nan 0.000 0.426 53 D N 3.317 123.689 120.400 -0.046 0.000 2.348 53 D HA 0.251 4.891 4.640 0.000 0.000 0.253 53 D C 0.057 176.331 176.300 -0.042 0.000 1.161 53 D CA 0.233 54.210 54.000 -0.038 0.000 0.876 53 D CB 1.850 42.645 40.800 -0.008 0.000 1.160 53 D HN 0.271 nan 8.370 nan 0.000 0.459 54 V N 3.337 123.216 119.914 -0.057 0.000 3.070 54 V HA 0.034 4.154 4.120 0.000 0.000 0.345 54 V C 1.331 177.482 176.094 0.094 0.000 1.403 54 V CA 0.699 62.992 62.300 -0.013 0.000 1.155 54 V CB -0.167 31.539 31.823 -0.196 0.000 1.140 54 V HN 0.713 nan 8.190 nan 0.000 0.505 55 S N -0.098 115.646 115.700 0.073 0.000 2.453 55 S HA -0.096 4.375 4.470 0.000 0.000 0.231 55 S C 1.701 176.367 174.600 0.111 0.000 1.005 55 S CA 1.083 59.343 58.200 0.099 0.000 0.949 55 S CB -0.216 63.021 63.200 0.061 0.000 0.774 55 S HN 0.811 nan 8.310 nan 0.000 0.510 56 S N 0.603 116.362 115.700 0.098 0.000 2.597 56 S HA 0.325 4.795 4.470 0.000 0.000 0.224 56 S C 0.142 174.806 174.600 0.105 0.000 0.955 56 S CA -0.624 57.627 58.200 0.085 0.000 0.933 56 S CB -0.289 62.946 63.200 0.059 0.000 0.788 56 S HN 0.242 nan 8.310 nan 0.000 0.488 57 V N 2.767 122.782 119.914 0.169 0.000 2.348 57 V HA 0.432 4.552 4.120 0.000 0.000 0.270 57 V C -0.247 175.927 176.094 0.133 0.000 1.037 57 V CA -0.628 61.780 62.300 0.180 0.000 0.872 57 V CB 0.420 32.431 31.823 0.313 0.000 1.002 57 V HN 0.273 nan 8.190 nan 0.000 0.464 58 E N 7.037 127.271 120.200 0.056 0.000 2.314 58 E HA 0.405 4.755 4.350 0.000 0.000 0.262 58 E C -2.412 174.158 176.600 -0.049 0.000 1.093 58 E CA -2.002 54.405 56.400 0.011 0.000 0.908 58 E CB 0.254 29.958 29.700 0.005 0.000 1.091 58 E HN 0.411 nan 8.360 nan 0.000 0.425 59 P HA 0.105 nan 4.420 nan 0.000 0.271 59 P C 0.348 177.596 177.300 -0.086 0.000 1.216 59 P CA 0.291 63.314 63.100 -0.127 0.000 0.776 59 P CB 0.838 32.463 31.700 -0.124 0.000 0.881 60 G N 0.790 109.535 108.800 -0.091 0.000 2.175 60 G HA2 -0.157 3.803 3.960 0.000 0.000 0.244 60 G HA3 -0.157 3.803 3.960 0.000 0.000 0.244 60 G C -0.244 174.618 174.900 -0.063 0.000 0.982 60 G CA -0.164 44.892 45.100 -0.075 0.000 0.641 60 G HN 0.541 nan 8.290 nan 0.000 0.527 61 V N 1.041 120.926 119.914 -0.049 0.000 2.513 61 V HA 0.677 4.797 4.120 0.000 0.000 0.299 61 V C 0.240 176.337 176.094 0.005 0.000 1.035 61 V CA -0.575 61.712 62.300 -0.022 0.000 0.889 61 V CB 1.857 33.680 31.823 0.000 0.000 0.988 61 V HN 0.440 nan 8.190 nan 0.000 0.440 62 Q N 3.195 122.998 119.800 0.005 0.000 2.316 62 Q HA 0.637 4.977 4.340 0.000 0.000 0.264 62 Q C -1.806 174.210 176.000 0.027 0.000 0.987 62 Q CA -0.788 55.035 55.803 0.032 0.000 0.852 62 Q CB 2.054 30.787 28.738 -0.009 0.000 1.287 62 Q HN 0.648 nan 8.270 nan 0.000 0.448 63 L N 2.969 124.235 121.223 0.071 0.000 2.296 63 L HA 0.467 4.808 4.340 0.000 0.000 0.286 63 L C -0.905 176.017 176.870 0.086 0.000 1.023 63 L CA 0.112 54.995 54.840 0.071 0.000 0.812 63 L CB 2.057 44.171 42.059 0.092 0.000 1.223 63 L HN 0.638 nan 8.230 nan 0.000 0.421 64 T N 3.777 118.380 114.554 0.080 0.000 2.770 64 T HA 0.642 4.992 4.350 0.000 0.000 0.283 64 T C -0.635 174.139 174.700 0.123 0.000 0.988 64 T CA -0.420 61.773 62.100 0.155 0.000 0.957 64 T CB 1.430 70.388 68.868 0.150 0.000 0.930 64 T HN 0.246 nan 8.240 nan 0.000 0.443 65 V N 3.218 123.206 119.914 0.124 0.000 2.735 65 V HA 0.499 4.619 4.120 0.000 0.000 0.310 65 V C -0.056 176.102 176.094 0.107 0.000 1.061 65 V CA -1.059 61.287 62.300 0.077 0.000 0.913 65 V CB 2.344 34.172 31.823 0.010 0.000 1.005 65 V HN 0.742 nan 8.190 nan 0.000 0.428 66 K N 3.253 123.722 120.400 0.114 0.000 2.174 66 K HA 0.530 4.850 4.320 0.000 0.000 0.275 66 K C -1.762 174.982 176.600 0.239 0.000 1.015 66 K CA -0.273 56.108 56.287 0.157 0.000 0.933 66 K CB 0.930 33.503 32.500 0.121 0.000 1.025 66 K HN 0.463 nan 8.250 nan 0.000 0.463 67 F N 5.579 125.573 119.950 0.074 0.000 2.651 67 F HA 0.239 4.766 4.527 0.000 0.000 0.329 67 F C -0.414 175.510 175.800 0.207 0.000 1.186 67 F CA -0.903 57.143 58.000 0.077 0.000 1.046 67 F CB 0.491 39.459 39.000 -0.054 0.000 1.296 67 F HN 0.639 nan 8.300 nan 0.000 0.497 68 L N 6.143 127.222 121.223 -0.240 0.000 3.839 68 L HA -0.273 4.067 4.340 0.000 0.000 0.416 68 L C 1.157 177.970 176.870 -0.095 0.000 1.195 68 L CA 1.070 55.750 54.840 -0.267 0.000 0.946 68 L CB -1.804 39.983 42.059 -0.453 0.000 1.891 68 L HN 1.363 nan 8.230 nan 0.000 0.963 69 G N -1.240 107.558 108.800 -0.003 0.000 2.184 69 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 69 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 69 G C 0.235 175.157 174.900 0.035 0.000 0.975 69 G CA 1.052 46.158 45.100 0.010 0.000 0.642 69 G HN 0.493 nan 8.290 nan 0.000 0.536 70 K N 0.486 120.948 120.400 0.103 0.000 2.352 70 K HA 0.694 5.014 4.320 0.000 0.000 0.240 70 K C -2.654 174.086 176.600 0.232 0.000 1.017 70 K CA -2.072 54.292 56.287 0.129 0.000 0.851 70 K CB 2.492 35.029 32.500 0.063 0.000 1.261 70 K HN 0.019 nan 8.250 nan 0.000 0.451 71 P HA 0.322 nan 4.420 nan 0.000 0.282 71 P C -0.883 176.472 177.300 0.093 0.000 1.249 71 P CA -0.224 62.974 63.100 0.163 0.000 0.806 71 P CB 0.934 32.745 31.700 0.185 0.000 0.984 72 I N 2.675 123.284 120.570 0.064 0.000 2.466 72 I HA 0.314 4.484 4.170 0.000 0.000 0.289 72 I C -0.459 175.747 176.117 0.147 0.000 1.026 72 I CA -0.921 60.313 61.300 -0.110 0.000 1.078 72 I CB 1.329 39.155 38.000 -0.290 0.000 1.249 72 I HN 0.114 nan 8.210 nan 0.000 0.429 73 F N 6.828 126.714 119.950 -0.108 0.000 2.404 73 F HA 0.503 5.030 4.527 0.000 0.000 0.339 73 F C 0.297 176.076 175.800 -0.036 0.000 1.105 73 F CA -1.225 56.745 58.000 -0.049 0.000 1.087 73 F CB 1.004 39.947 39.000 -0.094 0.000 1.143 73 F HN 0.142 nan 8.300 nan 0.000 0.491 74 I N 3.978 124.682 120.570 0.224 0.000 2.493 74 I HA 0.310 4.480 4.170 0.000 0.000 0.279 74 I C -0.300 175.956 176.117 0.231 0.000 1.045 74 I CA -0.441 60.977 61.300 0.198 0.000 1.106 74 I CB 1.494 39.581 38.000 0.146 0.000 1.216 74 I HN 0.481 nan 8.210 nan 0.000 0.459 75 R N 5.673 126.319 120.500 0.243 0.000 2.460 75 R HA 0.500 4.841 4.340 0.000 0.000 0.303 75 R C -0.477 175.845 176.300 0.036 0.000 0.968 75 R CA -0.765 55.440 56.100 0.174 0.000 0.889 75 R CB 1.625 32.091 30.300 0.276 0.000 1.123 75 R HN 0.514 nan 8.270 nan 0.000 0.455 76 R N 4.583 124.999 120.500 -0.140 0.000 2.233 76 R HA 0.217 4.557 4.340 0.000 0.000 0.334 76 R C -0.415 175.716 176.300 -0.281 0.000 1.037 76 R CA -0.470 55.323 56.100 -0.512 0.000 0.920 76 R CB 0.522 30.436 30.300 -0.644 0.000 1.137 76 R HN 0.608 nan 8.270 nan 0.000 0.492 77 R N 1.287 121.652 120.500 -0.226 0.000 2.641 77 R HA 0.063 4.403 4.340 0.000 0.000 0.269 77 R C 0.713 176.937 176.300 -0.128 0.000 1.074 77 R CA 0.105 56.136 56.100 -0.115 0.000 1.133 77 R CB 0.624 30.899 30.300 -0.042 0.000 1.029 77 R HN 0.586 nan 8.270 nan 0.000 0.488 78 T N -2.046 112.458 114.554 -0.083 0.000 2.810 78 T HA 0.106 4.456 4.350 0.000 0.000 0.277 78 T C 1.093 175.762 174.700 -0.051 0.000 0.973 78 T CA -0.766 61.292 62.100 -0.071 0.000 0.949 78 T CB 0.974 69.807 68.868 -0.059 0.000 1.075 78 T HN 0.551 nan 8.240 nan 0.000 0.537 79 E N 0.239 120.414 120.200 -0.042 0.000 2.072 79 E HA -0.078 4.272 4.350 0.000 0.000 0.191 79 E C 2.509 179.099 176.600 -0.016 0.000 0.985 79 E CA 1.053 57.437 56.400 -0.027 0.000 0.801 79 E CB -0.460 29.226 29.700 -0.023 0.000 0.750 79 E HN 0.761 nan 8.360 nan 0.000 0.452 80 A N 2.125 124.934 122.820 -0.019 0.000 1.883 80 A HA -0.250 4.070 4.320 0.000 0.000 0.217 80 A C 1.781 179.364 177.584 -0.002 0.000 1.186 80 A CA 1.910 53.940 52.037 -0.012 0.000 0.624 80 A CB -0.475 18.513 19.000 -0.021 0.000 0.822 80 A HN 0.114 nan 8.150 nan 0.000 0.444 81 D N 0.089 120.484 120.400 -0.008 0.000 2.104 81 D HA -0.150 4.491 4.640 0.000 0.000 0.194 81 D C 1.886 178.207 176.300 0.035 0.000 0.994 81 D CA 1.560 55.568 54.000 0.013 0.000 0.830 81 D CB -0.404 40.399 40.800 0.005 0.000 0.959 81 D HN 0.566 nan 8.370 nan 0.000 0.452 82 I N 0.637 121.218 120.570 0.018 0.000 2.252 82 I HA -0.219 3.951 4.170 0.000 0.000 0.245 82 I C 2.430 178.565 176.117 0.030 0.000 1.102 82 I CA 0.841 62.156 61.300 0.025 0.000 1.385 82 I CB -0.180 37.823 38.000 0.006 0.000 1.064 82 I HN -0.086 nan 8.210 nan 0.000 0.414 83 E N 1.700 121.912 120.200 0.021 0.000 2.012 83 E HA -0.206 4.144 4.350 0.000 0.000 0.197 83 E C 2.199 178.820 176.600 0.035 0.000 1.007 83 E CA 1.604 58.017 56.400 0.022 0.000 0.816 83 E CB -0.291 29.416 29.700 0.012 0.000 0.762 83 E HN 0.373 nan 8.360 nan 0.000 0.451 84 L N -0.365 120.882 121.223 0.040 0.000 2.127 84 L HA -0.108 4.232 4.340 0.000 0.000 0.211 84 L C 2.495 179.412 176.870 0.078 0.000 1.089 84 L CA 1.142 56.016 54.840 0.057 0.000 0.757 84 L CB -0.835 41.260 42.059 0.060 0.000 0.899 84 L HN 0.320 nan 8.230 nan 0.000 0.434 85 G N 0.010 108.859 108.800 0.080 0.000 2.402 85 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 85 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 85 G C 1.763 176.707 174.900 0.075 0.000 1.162 85 G CA 0.253 45.409 45.100 0.093 0.000 0.777 85 G HN 0.285 nan 8.290 nan 0.000 0.539 86 R N 0.714 121.249 120.500 0.058 0.000 2.189 86 R HA -0.005 4.335 4.340 0.000 0.000 0.218 86 R C 2.943 179.270 176.300 0.045 0.000 1.074 86 R CA 1.161 57.290 56.100 0.048 0.000 0.991 86 R CB -0.115 30.208 30.300 0.038 0.000 0.883 86 R HN 0.518 nan 8.270 nan 0.000 0.457 87 S N 0.336 116.065 115.700 0.048 0.000 2.406 87 S HA -0.024 4.446 4.470 0.000 0.000 0.228 87 S C 1.043 175.673 174.600 0.051 0.000 1.020 87 S CA 0.121 58.347 58.200 0.045 0.000 0.965 87 S CB -0.181 63.045 63.200 0.044 0.000 0.798 87 S HN -0.040 nan 8.310 nan 0.000 0.488 88 V N 2.970 122.922 119.914 0.064 0.000 2.540 88 V HA 0.117 4.237 4.120 0.000 0.000 0.297 88 V C 0.338 176.462 176.094 0.050 0.000 1.024 88 V CA 0.104 62.443 62.300 0.066 0.000 1.105 88 V CB 0.067 31.938 31.823 0.079 0.000 0.938 88 V HN 0.519 nan 8.190 nan 0.000 0.482 89 Q N 2.534 122.361 119.800 0.044 0.000 2.267 89 Q HA 0.246 4.586 4.340 0.000 0.000 0.255 89 Q C 1.032 177.051 176.000 0.031 0.000 0.923 89 Q CA -0.613 55.211 55.803 0.034 0.000 0.925 89 Q CB 1.376 30.132 28.738 0.030 0.000 1.195 89 Q HN 0.689 nan 8.270 nan 0.000 0.417 90 L N 2.922 124.162 121.223 0.028 0.000 2.171 90 L HA -0.232 4.108 4.340 0.000 0.000 0.216 90 L C 1.653 178.534 176.870 0.019 0.000 1.084 90 L CA 2.402 57.256 54.840 0.024 0.000 0.771 90 L CB -0.315 41.757 42.059 0.022 0.000 0.890 90 L HN 0.880 nan 8.230 nan 0.000 0.437 91 G N -2.367 106.445 108.800 0.019 0.000 2.920 91 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 91 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 91 G C 1.079 175.988 174.900 0.015 0.000 1.159 91 G CA 0.075 45.184 45.100 0.015 0.000 0.784 91 G HN 0.543 nan 8.290 nan 0.000 0.535 92 Q N -0.262 119.549 119.800 0.018 0.000 2.219 92 Q HA 0.312 4.653 4.340 0.000 0.000 0.209 92 Q C -0.003 175.999 176.000 0.003 0.000 0.854 92 Q CA -0.114 55.701 55.803 0.020 0.000 0.960 92 Q CB 0.857 29.618 28.738 0.038 0.000 1.116 92 Q HN 0.365 nan 8.270 nan 0.000 0.500 93 L N 0.079 121.299 121.223 -0.005 0.000 2.343 93 L HA 0.226 4.566 4.340 0.000 0.000 0.275 93 L C 1.489 178.339 176.870 -0.034 0.000 1.056 93 L CA -0.482 54.342 54.840 -0.027 0.000 0.804 93 L CB 1.317 43.371 42.059 -0.009 0.000 1.203 93 L HN -0.157 nan 8.230 nan 0.000 0.440 94 V N -0.295 119.583 119.914 -0.061 0.000 2.358 94 V HA -0.158 3.962 4.120 0.000 0.000 0.246 94 V C 0.445 176.522 176.094 -0.029 0.000 1.047 94 V CA 1.580 63.848 62.300 -0.053 0.000 1.035 94 V CB -0.416 31.358 31.823 -0.082 0.000 0.658 94 V HN 0.819 nan 8.190 nan 0.000 0.452 95 D N -0.461 119.926 120.400 -0.021 0.000 2.425 95 D HA 0.245 4.885 4.640 0.000 0.000 0.240 95 D C 0.943 177.248 176.300 0.009 0.000 1.080 95 D CA 0.243 54.243 54.000 -0.001 0.000 0.836 95 D CB 1.815 42.622 40.800 0.012 0.000 1.125 95 D HN 0.271 nan 8.370 nan 0.000 0.525 96 T N 0.658 115.218 114.554 0.010 0.000 3.081 96 T HA 0.074 4.424 4.350 0.000 0.000 0.250 96 T C 0.859 175.571 174.700 0.020 0.000 1.100 96 T CA -0.398 61.711 62.100 0.015 0.000 1.038 96 T CB -0.097 68.778 68.868 0.012 0.000 0.962 96 T HN 0.252 nan 8.240 nan 0.000 0.516 97 N N 0.979 119.691 118.700 0.020 0.000 2.529 97 N HA 0.367 5.107 4.740 0.000 0.000 0.278 97 N C 1.296 176.824 175.510 0.030 0.000 1.146 97 N CA 0.363 53.427 53.050 0.023 0.000 0.980 97 N CB 1.593 40.092 38.487 0.020 0.000 1.124 97 N HN 0.231 nan 8.380 nan 0.000 0.458 98 A N 3.767 126.606 122.820 0.031 0.000 2.067 98 A HA -0.061 4.259 4.320 0.000 0.000 0.219 98 A C 0.686 178.293 177.584 0.039 0.000 1.158 98 A CA 0.547 52.606 52.037 0.036 0.000 0.661 98 A CB -0.119 18.902 19.000 0.035 0.000 0.801 98 A HN 0.813 nan 8.150 nan 0.000 0.452 99 R N -0.578 119.943 120.500 0.036 0.000 3.416 99 R HA -0.161 4.179 4.340 0.000 0.000 0.263 99 R C -0.576 175.753 176.300 0.048 0.000 1.053 99 R CA 0.924 57.048 56.100 0.040 0.000 0.705 99 R CB -2.705 27.621 30.300 0.043 0.000 1.124 99 R HN 0.656 nan 8.270 nan 0.000 0.444 100 N N 0.014 118.739 118.700 0.042 0.000 2.479 100 N HA 0.391 5.131 4.740 0.000 0.000 0.261 100 N C 0.697 176.231 175.510 0.041 0.000 0.979 100 N CA 0.448 53.523 53.050 0.042 0.000 0.930 100 N CB 1.523 40.032 38.487 0.037 0.000 1.172 100 N HN 0.185 nan 8.380 nan 0.000 0.499 101 A N 3.613 126.463 122.820 0.050 0.000 2.172 101 A HA -0.068 4.252 4.320 0.000 0.000 0.216 101 A C 1.427 179.031 177.584 0.033 0.000 1.154 101 A CA 0.791 52.857 52.037 0.048 0.000 0.701 101 A CB -0.146 18.896 19.000 0.070 0.000 0.789 101 A HN 0.721 nan 8.150 nan 0.000 0.465 102 N N -0.104 118.611 118.700 0.026 0.000 2.463 102 N HA 0.105 4.845 4.740 0.000 0.000 0.181 102 N C 0.753 176.277 175.510 0.023 0.000 1.078 102 N CA 1.092 54.154 53.050 0.020 0.000 0.902 102 N CB 0.047 38.543 38.487 0.016 0.000 0.970 102 N HN 0.808 nan 8.380 nan 0.000 0.451 103 I N -2.989 117.596 120.570 0.026 0.000 3.516 103 I HA 0.424 4.594 4.170 0.000 0.000 0.302 103 I C -0.514 175.617 176.117 0.023 0.000 1.143 103 I CA -1.057 60.257 61.300 0.025 0.000 1.003 103 I CB 0.963 38.979 38.000 0.027 0.000 1.347 103 I HN -0.347 nan 8.210 nan 0.000 0.486 104 D N 1.037 121.450 120.400 0.021 0.000 2.472 104 D HA 0.228 4.868 4.640 0.000 0.000 0.237 104 D C 1.100 177.412 176.300 0.020 0.000 1.141 104 D CA 0.802 54.814 54.000 0.019 0.000 0.875 104 D CB 1.628 42.438 40.800 0.017 0.000 1.192 104 D HN 0.699 nan 8.370 nan 0.000 0.450 105 A N 3.063 125.894 122.820 0.018 0.000 2.070 105 A HA -0.007 4.313 4.320 0.000 0.000 0.220 105 A C 1.952 179.546 177.584 0.016 0.000 1.159 105 A CA 1.567 53.614 52.037 0.017 0.000 0.656 105 A CB -0.564 18.445 19.000 0.014 0.000 0.800 105 A HN 0.658 nan 8.150 nan 0.000 0.453 106 G N -0.965 107.844 108.800 0.015 0.000 2.777 106 G HA2 0.381 4.342 3.960 0.000 0.000 0.211 106 G HA3 0.381 4.342 3.960 0.000 0.000 0.211 106 G C 0.795 175.705 174.900 0.017 0.000 1.149 106 G CA 0.541 45.650 45.100 0.014 0.000 0.785 106 G HN 0.800 nan 8.290 nan 0.000 0.536 107 A N 0.381 123.213 122.820 0.019 0.000 2.615 107 A HA 0.261 4.581 4.320 0.000 0.000 0.230 107 A C 0.229 177.827 177.584 0.023 0.000 1.062 107 A CA 0.402 52.452 52.037 0.022 0.000 0.758 107 A CB 0.177 19.192 19.000 0.025 0.000 0.995 107 A HN 0.442 nan 8.150 nan 0.000 0.511 108 E N 0.291 120.505 120.200 0.024 0.000 2.242 108 E HA 0.448 4.798 4.350 0.000 0.000 0.275 108 E C 0.398 177.016 176.600 0.031 0.000 1.002 108 E CA -0.154 56.261 56.400 0.025 0.000 0.841 108 E CB 1.401 31.114 29.700 0.023 0.000 1.109 108 E HN 0.731 nan 8.360 nan 0.000 0.394 109 A N 2.475 125.314 122.820 0.032 0.000 2.088 109 A HA -0.018 4.303 4.320 0.000 0.000 0.218 109 A C 0.683 178.293 177.584 0.043 0.000 1.420 109 A CA 0.094 52.155 52.037 0.039 0.000 1.371 109 A CB -1.476 17.546 19.000 0.037 0.000 0.788 109 A HN 0.547 nan 8.150 nan 0.000 0.575 110 T N -3.406 111.173 114.554 0.041 0.000 2.899 110 T HA 0.135 4.485 4.350 0.000 0.000 0.295 110 T C 0.857 175.588 174.700 0.052 0.000 1.033 110 T CA 0.043 62.169 62.100 0.044 0.000 1.084 110 T CB 1.199 70.089 68.868 0.038 0.000 0.979 110 T HN 0.399 nan 8.240 nan 0.000 0.532 111 D N 0.677 121.112 120.400 0.057 0.000 2.221 111 D HA -0.165 4.475 4.640 0.000 0.000 0.204 111 D C 1.607 177.944 176.300 0.063 0.000 0.982 111 D CA 1.292 55.332 54.000 0.067 0.000 0.857 111 D CB 0.172 41.012 40.800 0.067 0.000 0.934 111 D HN 0.616 nan 8.370 nan 0.000 0.475 112 Q N 0.139 119.970 119.800 0.053 0.000 2.172 112 Q HA 0.013 4.354 4.340 0.000 0.000 0.200 112 Q C 1.446 177.478 176.000 0.054 0.000 0.964 112 Q CA 0.676 56.509 55.803 0.051 0.000 0.855 112 Q CB -0.092 28.671 28.738 0.042 0.000 0.918 112 Q HN 0.151 nan 8.270 nan 0.000 0.444 113 N N -0.171 118.559 118.700 0.050 0.000 2.383 113 N HA 0.024 4.764 4.740 0.000 0.000 0.192 113 N C 0.431 175.973 175.510 0.053 0.000 1.141 113 N CA 0.245 53.324 53.050 0.048 0.000 0.851 113 N CB 0.424 38.936 38.487 0.041 0.000 0.976 113 N HN 0.090 nan 8.380 nan 0.000 0.465 114 R N -0.631 119.906 120.500 0.062 0.000 2.476 114 R HA 0.162 4.502 4.340 0.000 0.000 0.276 114 R C 0.394 176.741 176.300 0.079 0.000 0.941 114 R CA 0.217 56.356 56.100 0.065 0.000 1.088 114 R CB 0.320 30.663 30.300 0.072 0.000 1.216 114 R HN 0.196 nan 8.270 nan 0.000 0.533 115 T N -3.003 111.606 114.554 0.091 0.000 2.940 115 T HA 0.462 4.812 4.350 0.000 0.000 0.288 115 T C 1.348 176.131 174.700 0.137 0.000 1.045 115 T CA -0.807 61.369 62.100 0.127 0.000 1.018 115 T CB 1.659 70.606 68.868 0.133 0.000 1.151 115 T HN -0.157 nan 8.240 nan 0.000 0.529 116 L N 0.159 121.505 121.223 0.205 0.000 2.162 116 L HA 0.185 4.525 4.340 0.000 0.000 0.205 116 L C 0.882 177.859 176.870 0.180 0.000 1.086 116 L CA 0.600 55.562 54.840 0.204 0.000 0.778 116 L CB -0.300 41.941 42.059 0.304 0.000 0.928 116 L HN 0.788 nan 8.230 nan 0.000 0.446 117 D N -1.268 119.255 120.400 0.206 0.000 2.326 117 D HA 0.094 4.734 4.640 0.000 0.000 0.251 117 D C 0.409 176.765 176.300 0.093 0.000 1.023 117 D CA -0.393 53.685 54.000 0.130 0.000 0.966 117 D CB 1.336 42.242 40.800 0.176 0.000 1.156 117 D HN -0.182 nan 8.370 nan 0.000 0.494 118 E N 0.463 120.696 120.200 0.056 0.000 2.152 118 E HA 0.022 4.372 4.350 0.000 0.000 0.192 118 E C 1.773 178.398 176.600 0.041 0.000 0.983 118 E CA 1.418 57.843 56.400 0.043 0.000 0.818 118 E CB -0.560 29.155 29.700 0.026 0.000 0.758 118 E HN 0.602 nan 8.360 nan 0.000 0.467 119 A N 0.374 123.218 122.820 0.041 0.000 2.209 119 A HA 0.241 4.561 4.320 0.000 0.000 0.212 119 A C 1.749 179.349 177.584 0.026 0.000 1.158 119 A CA 0.857 52.910 52.037 0.027 0.000 0.742 119 A CB -0.816 18.195 19.000 0.019 0.000 0.790 119 A HN 0.284 nan 8.150 nan 0.000 0.472 120 G N -0.568 108.264 108.800 0.053 0.000 2.273 120 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 120 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 120 G C 0.474 175.382 174.900 0.012 0.000 1.047 120 G CA 0.796 45.929 45.100 0.055 0.000 0.869 120 G HN 0.645 nan 8.290 nan 0.000 0.502 121 E N -1.701 118.481 120.200 -0.031 0.000 2.276 121 E HA 0.116 4.466 4.350 0.000 0.000 0.193 121 E C 0.281 176.624 176.600 -0.428 0.000 0.983 121 E CA -0.227 56.025 56.400 -0.247 0.000 0.861 121 E CB 0.212 29.714 29.700 -0.330 0.000 0.817 121 E HN 0.621 nan 8.360 nan 0.000 0.485 122 W N 1.559 122.926 121.300 0.112 0.000 2.282 122 W HA 0.319 4.979 4.660 0.000 0.000 0.322 122 W C -0.831 175.762 176.519 0.123 0.000 1.011 122 W CA -0.842 56.597 57.345 0.157 0.000 1.392 122 W CB 0.680 30.314 29.460 0.291 0.000 1.215 122 W HN -0.040 nan 8.180 nan 0.000 0.394 123 L N 5.349 126.727 121.223 0.259 0.000 2.257 123 L HA 0.642 4.982 4.340 0.000 0.000 0.290 123 L C -0.775 176.203 176.870 0.179 0.000 1.044 123 L CA -0.611 54.345 54.840 0.194 0.000 0.810 123 L CB 0.775 42.946 42.059 0.186 0.000 1.193 123 L HN 0.116 nan 8.230 nan 0.000 0.425 124 V N 7.377 127.352 119.914 0.102 0.000 2.407 124 V HA 0.633 4.753 4.120 0.000 0.000 0.291 124 V C 0.017 176.056 176.094 -0.091 0.000 1.018 124 V CA -0.406 61.898 62.300 0.007 0.000 0.842 124 V CB 1.307 33.102 31.823 -0.047 0.000 0.996 124 V HN 0.920 nan 8.190 nan 0.000 0.426 125 M N 2.162 121.672 119.600 -0.150 0.000 2.721 125 M HA 0.606 5.086 4.480 0.000 0.000 0.271 125 M C -1.904 174.194 176.300 -0.336 0.000 1.259 125 M CA -0.780 54.382 55.300 -0.230 0.000 0.835 125 M CB 2.049 34.525 32.600 -0.206 0.000 1.689 125 M HN 0.364 nan 8.290 nan 0.000 0.470 126 W N 0.979 122.109 121.300 -0.284 0.000 2.368 126 W HA 0.482 5.142 4.660 0.000 0.000 0.316 126 W C 1.123 177.235 176.519 -0.679 0.000 1.375 126 W CA -0.035 57.099 57.345 -0.352 0.000 1.261 126 W CB 0.909 30.226 29.460 -0.240 0.000 1.298 126 W HN 0.858 nan 8.180 nan 0.000 0.539 127 G N 3.188 111.504 108.800 -0.808 0.000 3.471 127 G HA2 0.254 4.214 3.960 0.000 0.000 0.254 127 G HA3 0.254 4.214 3.960 0.000 0.000 0.254 127 G C -0.646 173.847 174.900 -0.678 0.000 1.199 127 G CA -0.285 43.767 45.100 -1.748 0.000 1.683 127 G HN 0.283 nan 8.290 nan 0.000 0.625 128 V N 0.858 120.549 119.914 -0.371 0.000 2.304 128 V HA 0.158 4.278 4.120 0.000 0.000 0.278 128 V C 0.691 176.675 176.094 -0.183 0.000 1.018 128 V CA -1.514 60.660 62.300 -0.210 0.000 0.814 128 V CB 0.823 32.535 31.823 -0.184 0.000 1.021 128 V HN 0.378 nan 8.190 nan 0.000 0.440 129 C N 5.031 124.262 119.300 -0.115 0.000 2.465 129 C HA 0.031 4.491 4.460 0.000 0.000 0.402 129 C C 2.234 177.254 174.990 0.051 0.000 1.448 129 C CA 1.012 60.040 59.018 0.016 0.000 1.589 129 C CB 0.131 27.953 27.740 0.136 0.000 2.535 129 C HN 1.072 nan 8.230 nan 0.000 0.600 130 T N 1.982 116.617 114.554 0.136 0.000 3.160 130 T HA -0.058 4.293 4.350 0.000 0.000 0.257 130 T C 1.417 176.188 174.700 0.118 0.000 1.147 130 T CA 1.506 63.659 62.100 0.087 0.000 1.064 130 T CB -0.481 68.450 68.868 0.104 0.000 0.949 130 T HN 0.949 nan 8.240 nan 0.000 0.526 131 H N 1.198 120.299 119.070 0.052 0.000 2.320 131 H HA 0.244 4.800 4.556 0.000 0.000 0.312 131 H C 0.917 176.238 175.328 -0.012 0.000 1.051 131 H CA 0.869 56.925 56.048 0.013 0.000 1.339 131 H CB 0.003 29.785 29.762 0.034 0.000 1.437 131 H HN 0.314 nan 8.280 nan 0.000 0.538 132 L N 0.070 121.159 121.223 -0.223 0.000 3.267 132 L HA 0.259 4.599 4.340 0.000 0.000 0.289 132 L C 1.009 177.825 176.870 -0.089 0.000 1.260 132 L CA 0.468 55.148 54.840 -0.268 0.000 1.034 132 L CB 1.594 43.395 42.059 -0.430 0.000 1.413 132 L HN 0.836 nan 8.230 nan 0.000 0.594 133 G N -0.814 107.959 108.800 -0.045 0.000 2.258 133 G HA2 -0.265 3.695 3.960 0.000 0.000 0.233 133 G HA3 -0.265 3.695 3.960 0.000 0.000 0.233 133 G C 0.549 175.434 174.900 -0.025 0.000 1.006 133 G CA -0.047 45.023 45.100 -0.051 0.000 0.620 133 G HN 0.302 nan 8.290 nan 0.000 0.511 134 c N 0.986 119.595 118.600 0.014 0.000 2.801 134 c HA 0.538 5.108 4.570 0.000 0.000 0.376 134 c C 1.564 175.664 174.090 0.017 0.000 1.323 134 c CA 0.905 57.246 56.329 0.019 0.000 2.170 134 c CB 1.048 43.571 42.510 0.021 0.000 2.650 134 c HN 0.671 nan 8.230 nan 0.000 0.736 135 S N 2.021 117.753 115.700 0.053 0.000 2.422 135 S HA 0.420 4.890 4.470 0.000 0.000 0.308 135 S C -2.422 172.299 174.600 0.202 0.000 1.097 135 S CA -0.957 57.308 58.200 0.109 0.000 1.099 135 S CB 0.331 63.641 63.200 0.183 0.000 0.976 135 S HN 0.517 nan 8.310 nan 0.000 0.471 136 P HA 0.217 nan 4.420 nan 0.000 0.271 136 P C -0.687 176.909 177.300 0.494 0.000 1.216 136 P CA -0.214 63.079 63.100 0.322 0.000 0.776 136 P CB 0.342 32.213 31.700 0.285 0.000 0.881 137 I N 2.076 122.862 120.570 0.360 0.000 2.396 137 I HA 0.217 4.387 4.170 0.000 0.000 0.289 137 I C 1.409 177.660 176.117 0.223 0.000 1.056 137 I CA 0.291 61.751 61.300 0.266 0.000 1.365 137 I CB 0.598 38.723 38.000 0.207 0.000 1.407 137 I HN 0.457 nan 8.210 nan 0.000 0.509 138 G N 3.358 112.179 108.800 0.034 0.000 2.773 138 G HA2 0.486 4.446 3.960 0.000 0.000 0.186 138 G HA3 0.486 4.446 3.960 0.000 0.000 0.186 138 G C 0.751 175.426 174.900 -0.375 0.000 1.411 138 G CA -0.146 44.642 45.100 -0.521 0.000 1.054 138 G HN 0.965 nan 8.290 nan 0.000 0.579 139 G N -2.399 106.148 108.800 -0.422 0.000 2.198 139 G HA2 0.083 4.043 3.960 0.000 0.000 0.257 139 G HA3 0.083 4.043 3.960 0.000 0.000 0.257 139 G C 0.414 175.158 174.900 -0.261 0.000 1.042 139 G CA 0.544 45.488 45.100 -0.260 0.000 0.791 139 G HN 1.887 nan 8.290 nan 0.000 0.502 140 V N -1.616 118.061 119.914 -0.395 0.000 6.104 140 V HA -0.215 3.906 4.120 0.000 0.000 0.260 140 V C 0.861 176.861 176.094 -0.158 0.000 0.610 140 V CA 1.502 63.636 62.300 -0.277 0.000 0.645 140 V CB -1.957 29.757 31.823 -0.180 0.000 0.494 140 V HN 1.261 nan 8.190 nan 0.000 0.545 141 S N 0.793 116.416 115.700 -0.129 0.000 2.648 141 S HA 0.956 5.426 4.470 0.000 0.000 0.305 141 S C 0.479 175.141 174.600 0.105 0.000 1.094 141 S CA 0.148 58.340 58.200 -0.013 0.000 0.983 141 S CB 2.045 65.272 63.200 0.045 0.000 1.101 141 S HN 2.326 nan 8.310 nan 0.000 0.514 142 G N 1.162 110.015 108.800 0.088 0.000 2.663 142 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 142 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 142 G C -0.581 174.489 174.900 0.283 0.000 1.288 142 G CA -0.500 44.787 45.100 0.312 0.000 0.836 142 G HN 0.616 nan 8.290 nan 0.000 0.584 143 D N -0.421 120.226 120.400 0.412 0.000 2.363 143 D HA 0.105 4.745 4.640 0.000 0.000 0.220 143 D C 1.247 177.319 176.300 -0.381 0.000 0.994 143 D CA 1.035 54.969 54.000 -0.110 0.000 0.890 143 D CB -0.046 40.516 40.800 -0.397 0.000 0.906 143 D HN 0.287 nan 8.370 nan 0.000 0.530 144 F N -0.310 119.714 119.950 0.124 0.000 2.850 144 F HA 0.337 4.864 4.527 0.000 0.000 0.329 144 F C 1.419 177.276 175.800 0.095 0.000 1.182 144 F CA -0.706 57.354 58.000 0.100 0.000 1.270 144 F CB 0.493 39.569 39.000 0.127 0.000 0.979 144 F HN -0.144 nan 8.300 nan 0.000 0.506 145 G N 0.860 109.751 108.800 0.151 0.000 2.356 145 G HA2 -0.089 3.871 3.960 0.000 0.000 0.296 145 G HA3 -0.089 3.871 3.960 0.000 0.000 0.296 145 G C 0.714 175.646 174.900 0.054 0.000 1.022 145 G CA 0.396 45.535 45.100 0.066 0.000 0.961 145 G HN 0.809 nan 8.290 nan 0.000 0.510 146 G N -1.423 107.438 108.800 0.102 0.000 3.009 146 G HA2 0.564 4.525 3.960 0.000 0.000 0.193 146 G HA3 0.564 4.525 3.960 0.000 0.000 0.193 146 G C -0.234 174.519 174.900 -0.244 0.000 1.636 146 G CA -0.138 44.986 45.100 0.040 0.000 0.832 146 G HN 0.364 nan 8.290 nan 0.000 0.795 147 W N -0.564 120.918 121.300 0.303 0.000 2.864 147 W HA 0.682 5.342 4.660 0.000 0.000 0.343 147 W C -1.723 175.032 176.519 0.393 0.000 1.109 147 W CA -0.767 56.756 57.345 0.298 0.000 1.192 147 W CB 2.260 31.876 29.460 0.261 0.000 1.426 147 W HN 0.209 nan 8.180 nan 0.000 0.529 148 F N 2.429 122.574 119.950 0.325 0.000 2.518 148 F HA 0.452 4.979 4.527 0.000 0.000 0.323 148 F C -0.760 175.141 175.800 0.168 0.000 1.129 148 F CA -1.220 56.856 58.000 0.127 0.000 0.920 148 F CB 0.801 39.783 39.000 -0.031 0.000 1.160 148 F HN 0.180 nan 8.300 nan 0.000 0.440 149 C N 10.059 129.006 119.300 -0.589 0.000 2.281 149 C HA 0.425 4.885 4.460 0.000 0.000 0.336 149 C C -1.032 173.430 174.990 -0.880 0.000 1.217 149 C CA -1.664 57.099 59.018 -0.423 0.000 1.730 149 C CB 0.163 27.859 27.740 -0.074 0.000 2.338 149 C HN 0.747 nan 8.230 nan 0.000 0.521 150 P HA 0.004 nan 4.420 nan 0.000 0.233 150 P C 1.399 178.562 177.300 -0.228 0.000 1.167 150 P CA 0.988 63.897 63.100 -0.318 0.000 0.770 150 P CB -0.065 31.616 31.700 -0.032 0.000 0.837 151 c N -0.832 117.615 118.600 -0.255 0.000 2.453 151 c HA -0.058 4.513 4.570 0.000 0.000 0.277 151 c C 1.868 175.523 174.090 -0.724 0.000 1.262 151 c CA 1.197 57.277 56.329 -0.416 0.000 1.718 151 c CB -1.937 40.392 42.510 -0.302 0.000 2.031 151 c HN 0.404 nan 8.230 nan 0.000 0.480 152 H N -2.030 117.037 119.070 -0.005 0.000 3.297 152 H HA 0.354 4.911 4.556 0.000 0.000 0.254 152 H C 1.131 176.439 175.328 -0.033 0.000 1.192 152 H CA 0.621 56.677 56.048 0.013 0.000 1.058 152 H CB 0.062 29.864 29.762 0.066 0.000 1.777 152 H HN 0.362 nan 8.280 nan 0.000 0.696 153 G N 0.936 109.697 108.800 -0.065 0.000 2.203 153 G HA2 -0.276 3.685 3.960 0.000 0.000 0.231 153 G HA3 -0.276 3.685 3.960 0.000 0.000 0.231 153 G C -0.140 174.787 174.900 0.044 0.000 1.058 153 G CA 0.166 45.269 45.100 0.005 0.000 0.781 153 G HN 0.291 nan 8.290 nan 0.000 0.496 154 S N 0.572 116.200 115.700 -0.120 0.000 2.537 154 S HA 0.584 5.054 4.470 0.000 0.000 0.275 154 S C 0.126 174.699 174.600 -0.045 0.000 1.272 154 S CA -0.445 57.721 58.200 -0.056 0.000 1.050 154 S CB 0.607 63.750 63.200 -0.094 0.000 0.961 154 S HN 0.425 nan 8.310 nan 0.000 0.496 155 H N 1.713 120.760 119.070 -0.039 0.000 2.495 155 H HA 0.384 4.940 4.556 0.000 0.000 0.348 155 H C -1.301 173.943 175.328 -0.140 0.000 1.113 155 H CA -0.339 55.813 56.048 0.174 0.000 1.195 155 H CB 1.280 31.265 29.762 0.371 0.000 1.521 155 H HN 0.525 nan 8.280 nan 0.000 0.509 156 Y N 1.103 121.618 120.300 0.358 0.000 2.485 156 Y HA 0.089 4.640 4.550 0.000 0.000 0.345 156 Y C 0.426 176.544 175.900 0.364 0.000 0.998 156 Y CA -0.996 57.269 58.100 0.275 0.000 1.059 156 Y CB 1.316 39.960 38.460 0.307 0.000 1.234 156 Y HN 0.696 nan 8.280 nan 0.000 0.461 157 D N -1.029 119.607 120.400 0.393 0.000 2.447 157 D HA 0.087 4.727 4.640 0.000 0.000 0.265 157 D C 0.974 177.554 176.300 0.467 0.000 1.250 157 D CA -0.289 53.942 54.000 0.385 0.000 1.046 157 D CB 0.310 41.259 40.800 0.249 0.000 1.095 157 D HN 0.398 nan 8.370 nan 0.000 0.555 158 S N -2.180 113.725 115.700 0.342 0.000 2.595 158 S HA 0.084 4.554 4.470 0.000 0.000 0.235 158 S C 1.283 176.114 174.600 0.385 0.000 0.974 158 S CA 0.245 58.651 58.200 0.343 0.000 0.942 158 S CB -0.645 62.659 63.200 0.173 0.000 0.766 158 S HN 0.664 nan 8.310 nan 0.000 0.536 159 A N 0.119 123.134 122.820 0.326 0.000 2.469 159 A HA 0.688 5.009 4.320 0.000 0.000 0.245 159 A C 1.405 179.100 177.584 0.184 0.000 1.221 159 A CA 0.099 52.271 52.037 0.225 0.000 0.946 159 A CB -0.387 18.705 19.000 0.154 0.000 1.049 159 A HN 1.416 nan 8.150 nan 0.000 0.529 160 G N 0.102 109.062 108.800 0.266 0.000 2.160 160 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 160 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 160 G C 0.089 175.130 174.900 0.235 0.000 1.022 160 G CA 0.219 45.380 45.100 0.102 0.000 0.741 160 G HN 0.616 nan 8.290 nan 0.000 0.508 161 R N -0.699 119.964 120.500 0.272 0.000 2.428 161 R HA 0.595 4.935 4.340 0.000 0.000 0.294 161 R C 0.319 176.719 176.300 0.165 0.000 1.000 161 R CA -1.003 55.219 56.100 0.204 0.000 0.960 161 R CB 1.312 31.673 30.300 0.100 0.000 1.076 161 R HN 0.239 nan 8.270 nan 0.000 0.475 162 I N 2.493 123.087 120.570 0.040 0.000 2.556 162 I HA 0.015 4.186 4.170 0.000 0.000 0.284 162 I C 0.475 176.413 176.117 -0.299 0.000 1.114 162 I CA 0.384 61.493 61.300 -0.319 0.000 1.418 162 I CB 0.511 38.344 38.000 -0.280 0.000 1.394 162 I HN 0.569 nan 8.210 nan 0.000 0.552 163 R N 6.028 126.256 120.500 -0.453 0.000 2.487 163 R HA 0.332 4.672 4.340 0.000 0.000 0.272 163 R C -0.131 175.904 176.300 -0.441 0.000 0.928 163 R CA -0.109 55.626 56.100 -0.609 0.000 1.077 163 R CB 0.047 29.473 30.300 -1.456 0.000 1.265 163 R HN 0.631 nan 8.270 nan 0.000 0.537 164 K N -0.564 119.672 120.400 -0.274 0.000 2.639 164 K HA 0.385 4.706 4.320 0.000 0.000 0.279 164 K C -0.962 175.623 176.600 -0.026 0.000 0.976 164 K CA 0.269 56.502 56.287 -0.091 0.000 0.861 164 K CB 1.573 34.070 32.500 -0.006 0.000 1.436 164 K HN 0.148 nan 8.250 nan 0.000 0.400 165 G N 2.076 110.876 108.800 -0.000 0.000 2.526 165 G HA2 -0.108 3.852 3.960 0.000 0.000 0.250 165 G HA3 -0.108 3.852 3.960 0.000 0.000 0.250 165 G C -2.253 172.578 174.900 -0.115 0.000 1.289 165 G CA -0.224 44.865 45.100 -0.018 0.000 0.947 165 G HN 0.451 nan 8.290 nan 0.000 0.517 166 P HA 0.380 nan 4.420 nan 0.000 0.245 166 P C 0.914 178.064 177.300 -0.249 0.000 1.203 166 P CA 1.187 64.092 63.100 -0.326 0.000 0.792 166 P CB 0.118 31.425 31.700 -0.655 0.000 0.997 167 A N 3.145 125.861 122.820 -0.173 0.000 2.524 167 A HA 0.209 4.529 4.320 0.000 0.000 0.250 167 A C -0.908 176.666 177.584 -0.017 0.000 1.078 167 A CA -0.768 51.268 52.037 -0.001 0.000 0.761 167 A CB -0.199 18.827 19.000 0.044 0.000 1.012 167 A HN 0.118 nan 8.150 nan 0.000 0.500 168 P HA 0.039 nan 4.420 nan 0.000 0.235 168 P C 0.102 177.412 177.300 0.017 0.000 1.177 168 P CA 0.907 64.013 63.100 0.011 0.000 0.785 168 P CB 0.489 32.202 31.700 0.022 0.000 0.885 169 E N -0.600 119.631 120.200 0.051 0.000 2.450 169 E HA 0.323 4.673 4.350 0.000 0.000 0.272 169 E C -0.489 176.198 176.600 0.145 0.000 0.967 169 E CA -1.050 55.390 56.400 0.067 0.000 0.818 169 E CB 0.761 30.491 29.700 0.050 0.000 1.401 169 E HN -0.099 nan 8.360 nan 0.000 0.450 170 N N 0.919 119.693 118.700 0.123 0.000 2.530 170 N HA 0.195 4.935 4.740 0.000 0.000 0.277 170 N C -0.300 175.276 175.510 0.110 0.000 1.168 170 N CA -0.152 53.000 53.050 0.169 0.000 0.979 170 N CB 0.538 39.087 38.487 0.103 0.000 1.141 170 N HN 0.331 nan 8.380 nan 0.000 0.459 171 L N 2.674 123.916 121.223 0.032 0.000 2.601 171 L HA 0.047 4.387 4.340 0.000 0.000 0.277 171 L C -1.840 175.014 176.870 -0.028 0.000 1.219 171 L CA -1.104 53.660 54.840 -0.126 0.000 0.915 171 L CB -0.348 41.481 42.059 -0.383 0.000 1.160 171 L HN 0.232 nan 8.230 nan 0.000 0.494 172 P HA 0.180 nan 4.420 nan 0.000 0.272 172 P C -0.602 176.796 177.300 0.163 0.000 1.223 172 P CA -0.020 63.157 63.100 0.129 0.000 0.784 172 P CB 0.668 32.472 31.700 0.173 0.000 0.923 173 I N 3.791 124.427 120.570 0.109 0.000 2.362 173 I HA 0.343 4.513 4.170 0.000 0.000 0.289 173 I C -1.983 174.161 176.117 0.045 0.000 0.994 173 I CA -2.551 58.759 61.300 0.017 0.000 1.158 173 I CB 2.061 40.064 38.000 0.004 0.000 1.315 173 I HN 0.213 nan 8.210 nan 0.000 0.451 174 P HA 0.224 nan 4.420 nan 0.000 0.278 174 P C -0.566 176.708 177.300 -0.043 0.000 1.266 174 P CA -0.604 62.496 63.100 0.001 0.000 0.807 174 P CB 1.094 32.634 31.700 -0.266 0.000 1.094 175 L N 0.414 121.640 121.223 0.006 0.000 2.584 175 L HA 0.294 4.634 4.340 0.000 0.000 0.272 175 L C 0.734 177.528 176.870 -0.126 0.000 1.195 175 L CA 0.520 55.340 54.840 -0.034 0.000 0.920 175 L CB -0.525 41.530 42.059 -0.006 0.000 1.173 175 L HN 0.527 nan 8.230 nan 0.000 0.489 176 A N 5.116 127.859 122.820 -0.129 0.000 2.566 176 A HA 0.805 5.125 4.320 0.000 0.000 0.297 176 A C -1.268 176.236 177.584 -0.133 0.000 1.059 176 A CA -0.801 51.117 52.037 -0.198 0.000 0.691 176 A CB 1.822 20.685 19.000 -0.228 0.000 1.282 176 A HN 0.677 nan 8.150 nan 0.000 0.401 177 K N 0.851 121.149 120.400 -0.171 0.000 2.583 177 K HA 0.524 4.844 4.320 0.000 0.000 0.260 177 K C -1.712 174.828 176.600 -0.101 0.000 0.931 177 K CA -0.726 55.522 56.287 -0.065 0.000 0.849 177 K CB 0.763 33.248 32.500 -0.024 0.000 1.347 177 K HN 0.278 nan 8.250 nan 0.000 0.425 178 F N 2.774 122.641 119.950 -0.138 0.000 2.541 178 F HA 0.075 4.602 4.527 0.000 0.000 0.378 178 F C 1.386 177.135 175.800 -0.086 0.000 1.068 178 F CA -0.466 57.442 58.000 -0.154 0.000 1.199 178 F CB 0.467 39.356 39.000 -0.185 0.000 1.091 178 F HN 0.548 nan 8.300 nan 0.000 0.555 179 I N 2.408 123.010 120.570 0.054 0.000 3.578 179 I HA -0.008 4.162 4.170 0.000 0.000 0.295 179 I C 0.255 176.419 176.117 0.079 0.000 1.280 179 I CA 0.911 62.257 61.300 0.076 0.000 1.347 179 I CB -1.569 36.510 38.000 0.133 0.000 1.051 179 I HN 0.760 nan 8.210 nan 0.000 0.460 180 D N -3.118 117.345 120.400 0.105 0.000 2.918 180 D HA -0.070 4.570 4.640 0.000 0.000 0.342 180 D C 0.729 177.098 176.300 0.115 0.000 1.403 180 D CA -0.420 53.628 54.000 0.079 0.000 0.776 180 D CB 0.707 41.531 40.800 0.041 0.000 1.365 180 D HN -0.267 nan 8.370 nan 0.000 0.468 181 E N -0.418 119.816 120.200 0.057 0.000 2.113 181 E HA -0.215 4.135 4.350 0.000 0.000 0.210 181 E C 1.106 177.759 176.600 0.089 0.000 1.040 181 E CA 2.821 59.246 56.400 0.041 0.000 0.847 181 E CB -0.471 29.242 29.700 0.023 0.000 0.755 181 E HN 0.482 nan 8.360 nan 0.000 0.459 182 T N -0.720 113.885 114.554 0.084 0.000 3.337 182 T HA 0.272 4.622 4.350 0.000 0.000 0.299 182 T C -0.944 173.744 174.700 -0.020 0.000 0.998 182 T CA -0.005 62.134 62.100 0.064 0.000 0.948 182 T CB -0.065 68.829 68.868 0.045 0.000 1.170 182 T HN 0.036 nan 8.240 nan 0.000 0.508 183 T N 2.039 116.575 114.554 -0.030 0.000 2.879 183 T HA 0.598 4.948 4.350 0.000 0.000 0.290 183 T C -0.674 173.848 174.700 -0.297 0.000 0.993 183 T CA -0.411 61.615 62.100 -0.123 0.000 0.975 183 T CB 1.327 70.193 68.868 -0.004 0.000 0.981 183 T HN 0.237 nan 8.240 nan 0.000 0.439 184 I N 2.777 123.066 120.570 -0.469 0.000 2.412 184 I HA 0.410 4.580 4.170 0.000 0.000 0.296 184 I C 0.183 176.040 176.117 -0.433 0.000 0.987 184 I CA -0.821 60.109 61.300 -0.616 0.000 1.180 184 I CB 1.947 39.453 38.000 -0.824 0.000 1.340 184 I HN 0.459 nan 8.210 nan 0.000 0.455 185 Q N 7.117 126.655 119.800 -0.437 0.000 2.372 185 Q HA 0.496 4.836 4.340 0.000 0.000 0.259 185 Q C -1.613 174.037 176.000 -0.585 0.000 0.993 185 Q CA -0.642 54.774 55.803 -0.645 0.000 0.854 185 Q CB 1.171 29.555 28.738 -0.590 0.000 1.231 185 Q HN 0.619 nan 8.270 nan 0.000 0.462 186 L N 3.745 124.543 121.223 -0.709 0.000 2.350 186 L HA 0.643 4.983 4.340 0.000 0.000 0.275 186 L C 0.846 177.336 176.870 -0.634 0.000 1.099 186 L CA 0.178 54.583 54.840 -0.725 0.000 0.808 186 L CB 0.961 42.377 42.059 -1.072 0.000 1.149 186 L HN 1.007 nan 8.230 nan 0.000 0.442 187 G N 0.000 108.621 108.800 -0.299 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.103 45.100 0.005 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925