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 2bke_1_A DATA FIRST_RESID 10 DATA SEQUENCE NIKTINDLPG ISQTVINKLI EAGYSSLETL AVASPQDLSV AAGIPLSTAQ DATA SEQUENCE KIIKEARDAL DIRFKTALEV KKERXNVKKI STGSQALDGL LAGGIETRTX DATA SEQUENCE TEFFGEFGSG KTQLCHQLSV NVQLPPEKGG LSGKAVYIDT EGTFRWERIE DATA SEQUENCE NXAKALGLDI DNVXNNIYYI RAINTDHQIA IVDDLQELVS KDPSIKLIVV DATA SEQUENCE DSVTSHFRAE YPGRENLAVR QQKLNKHLHQ LTRLAEVYDI AVIITNQVXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX VPGIRIQLKK SRGNRRIARV VDAPHLPEGE DATA SEQUENCE VVFALTEEGI RDAEE 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.513 175.510 0.005 0.000 1.280 10 N CA 0.000 53.053 53.050 0.005 0.000 0.885 10 N CB 0.000 38.490 38.487 0.005 0.000 1.341 11 I N 3.400 123.972 120.570 0.005 0.000 2.734 11 I HA -0.014 4.157 4.170 0.002 0.000 0.301 11 I C 1.299 177.419 176.117 0.005 0.000 1.127 11 I CA 0.562 61.864 61.300 0.005 0.000 2.292 11 I CB -0.399 37.604 38.000 0.004 0.000 1.590 11 I HN 0.442 nan 8.210 nan 0.000 1.053 12 K N 2.294 122.698 120.400 0.006 0.000 2.190 12 K HA 0.077 4.398 4.320 0.002 0.000 0.202 12 K C 0.839 177.444 176.600 0.009 0.000 1.045 12 K CA 0.491 56.782 56.287 0.007 0.000 0.976 12 K CB -0.362 32.143 32.500 0.007 0.000 0.849 12 K HN 0.457 nan 8.250 nan 0.000 0.468 13 T N -1.192 113.368 114.554 0.009 0.000 2.810 13 T HA 0.280 4.631 4.350 0.002 0.000 0.277 13 T C 1.503 176.210 174.700 0.012 0.000 0.973 13 T CA -0.709 61.398 62.100 0.011 0.000 0.949 13 T CB 0.733 69.608 68.868 0.011 0.000 1.075 13 T HN 0.115 nan 8.240 nan 0.000 0.537 14 I N 1.319 121.898 120.570 0.015 0.000 2.361 14 I HA -0.172 3.998 4.170 0.002 0.000 0.251 14 I C 2.224 178.347 176.117 0.010 0.000 1.133 14 I CA 1.314 62.623 61.300 0.015 0.000 1.413 14 I CB -0.524 37.490 38.000 0.023 0.000 1.073 14 I HN 0.702 nan 8.210 nan 0.000 0.424 15 N N 0.667 119.373 118.700 0.010 0.000 2.120 15 N HA -0.202 4.539 4.740 0.002 0.000 0.188 15 N C 1.181 176.694 175.510 0.006 0.000 1.024 15 N CA 1.306 54.361 53.050 0.008 0.000 0.852 15 N CB -0.243 38.249 38.487 0.008 0.000 1.003 15 N HN 0.211 nan 8.380 nan 0.000 0.424 16 D N 0.560 120.964 120.400 0.006 0.000 2.311 16 D HA -0.053 4.588 4.640 0.002 0.000 0.212 16 D C 0.316 176.618 176.300 0.003 0.000 0.972 16 D CA 0.528 54.530 54.000 0.004 0.000 0.887 16 D CB -0.413 40.390 40.800 0.005 0.000 0.915 16 D HN 0.372 nan 8.370 nan 0.000 0.497 17 L N -1.920 119.304 121.223 0.002 0.000 2.371 17 L HA 0.492 4.833 4.340 0.002 0.000 0.272 17 L C -2.512 174.358 176.870 -0.000 0.000 1.124 17 L CA -2.068 52.772 54.840 0.000 0.000 0.816 17 L CB -0.176 41.882 42.059 -0.002 0.000 1.129 17 L HN -0.361 nan 8.230 nan 0.000 0.448 18 P HA 0.100 nan 4.420 nan 0.000 0.260 18 P C 0.819 178.119 177.300 -0.001 0.000 1.185 18 P CA 1.031 64.131 63.100 -0.001 0.000 0.763 18 P CB 0.519 32.218 31.700 -0.001 0.000 0.776 19 G N 3.713 112.513 108.800 -0.000 0.000 2.416 19 G HA2 -0.301 3.660 3.960 0.002 0.000 0.301 19 G HA3 -0.301 3.660 3.960 0.002 0.000 0.301 19 G C 0.287 175.186 174.900 -0.000 0.000 0.985 19 G CA -0.186 44.914 45.100 0.000 0.000 0.934 19 G HN 0.612 nan 8.290 nan 0.000 0.513 20 I N 0.975 121.545 120.570 -0.000 0.000 2.575 20 I HA 0.296 4.467 4.170 0.002 0.000 0.285 20 I C 0.932 177.050 176.117 0.002 0.000 1.085 20 I CA -0.379 60.921 61.300 -0.000 0.000 1.403 20 I CB 0.670 38.670 38.000 -0.001 0.000 1.409 20 I HN 0.237 nan 8.210 nan 0.000 0.557 21 S N 5.653 121.354 115.700 0.002 0.000 2.601 21 S HA 0.098 4.569 4.470 0.002 0.000 0.271 21 S C 0.542 175.145 174.600 0.006 0.000 1.305 21 S CA -0.635 57.567 58.200 0.003 0.000 1.022 21 S CB 1.650 64.852 63.200 0.003 0.000 0.940 21 S HN 0.695 nan 8.310 nan 0.000 0.525 22 Q N 1.726 121.530 119.800 0.006 0.000 2.050 22 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 22 Q C 1.963 177.968 176.000 0.009 0.000 0.980 22 Q CA 2.225 58.033 55.803 0.008 0.000 0.840 22 Q CB -1.210 27.532 28.738 0.007 0.000 0.898 22 Q HN 0.887 nan 8.270 nan 0.000 0.424 23 T N -0.390 114.169 114.554 0.008 0.000 2.680 23 T HA -0.207 4.144 4.350 0.002 0.000 0.268 23 T C 1.701 176.407 174.700 0.010 0.000 1.033 23 T CA 1.652 63.757 62.100 0.008 0.000 1.152 23 T CB -0.501 68.371 68.868 0.006 0.000 0.859 23 T HN 0.099 nan 8.240 nan 0.000 0.452 24 V N 1.010 120.930 119.914 0.009 0.000 2.231 24 V HA -0.063 4.058 4.120 0.002 0.000 0.240 24 V C 2.398 178.502 176.094 0.017 0.000 1.039 24 V CA 1.379 63.685 62.300 0.010 0.000 0.998 24 V CB -0.639 31.186 31.823 0.004 0.000 0.639 24 V HN 0.437 nan 8.190 nan 0.000 0.451 25 I N 0.787 121.367 120.570 0.015 0.000 2.181 25 I HA -0.399 3.772 4.170 0.002 0.000 0.247 25 I C 2.211 178.344 176.117 0.027 0.000 1.081 25 I CA 2.362 63.674 61.300 0.021 0.000 1.340 25 I CB -0.738 37.272 38.000 0.017 0.000 1.036 25 I HN 0.457 nan 8.210 nan 0.000 0.417 26 N N 0.569 119.282 118.700 0.022 0.000 2.036 26 N HA -0.203 4.538 4.740 0.002 0.000 0.195 26 N C 1.738 177.267 175.510 0.031 0.000 1.037 26 N CA 1.185 54.248 53.050 0.023 0.000 0.855 26 N CB -0.059 38.438 38.487 0.017 0.000 1.033 26 N HN 0.243 nan 8.380 nan 0.000 0.423 27 K N 0.717 121.137 120.400 0.033 0.000 2.280 27 K HA -0.061 4.260 4.320 0.002 0.000 0.202 27 K C 1.897 178.541 176.600 0.073 0.000 1.047 27 K CA 0.643 56.957 56.287 0.044 0.000 0.942 27 K CB -0.222 32.299 32.500 0.036 0.000 0.739 27 K HN 0.335 nan 8.250 nan 0.000 0.457 28 L N 0.184 121.454 121.223 0.078 0.000 2.023 28 L HA -0.095 4.245 4.340 0.002 0.000 0.205 28 L C 2.407 179.355 176.870 0.130 0.000 1.073 28 L CA 0.935 55.855 54.840 0.133 0.000 0.745 28 L CB -0.423 41.695 42.059 0.098 0.000 0.900 28 L HN 0.033 nan 8.230 nan 0.000 0.435 29 I N -0.065 120.549 120.570 0.072 0.000 2.226 29 I HA -0.272 3.899 4.170 0.002 0.000 0.245 29 I C 2.503 178.634 176.117 0.024 0.000 1.100 29 I CA 1.082 62.408 61.300 0.042 0.000 1.374 29 I CB -0.173 37.844 38.000 0.028 0.000 1.057 29 I HN 0.233 nan 8.210 nan 0.000 0.413 30 E N 1.074 121.293 120.200 0.031 0.000 2.209 30 E HA -0.180 4.171 4.350 0.002 0.000 0.196 30 E C 1.838 178.448 176.600 0.016 0.000 0.993 30 E CA 1.365 57.777 56.400 0.020 0.000 0.819 30 E CB -0.044 29.672 29.700 0.025 0.000 0.745 30 E HN 0.476 nan 8.360 nan 0.000 0.477 31 A N -1.061 121.786 122.820 0.044 0.000 2.308 31 A HA 0.443 4.764 4.320 0.002 0.000 0.217 31 A C 1.460 178.944 177.584 -0.167 0.000 1.216 31 A CA 0.560 52.615 52.037 0.029 0.000 0.864 31 A CB -0.307 18.821 19.000 0.213 0.000 0.902 31 A HN 0.336 nan 8.150 nan 0.000 0.499 32 G N -1.440 107.277 108.800 -0.138 0.000 2.160 32 G HA2 -0.296 3.665 3.960 0.002 0.000 0.244 32 G HA3 -0.296 3.665 3.960 0.002 0.000 0.244 32 G C -0.119 174.573 174.900 -0.347 0.000 1.022 32 G CA 0.468 45.428 45.100 -0.233 0.000 0.741 32 G HN 0.560 nan 8.290 nan 0.000 0.508 33 Y N 0.544 120.844 120.300 0.001 0.000 2.723 33 Y HA 0.446 4.997 4.550 0.001 0.000 0.374 33 Y C 1.747 177.647 175.900 0.000 0.000 1.062 33 Y CA 0.087 58.188 58.100 0.000 0.000 1.321 33 Y CB 0.894 39.354 38.460 0.000 0.000 1.405 33 Y HN 0.175 nan 8.280 nan 0.000 0.583 34 S N -0.486 115.263 115.700 0.082 0.000 2.474 34 S HA -0.092 4.379 4.470 0.002 0.000 0.235 34 S C 1.025 175.659 174.600 0.057 0.000 0.997 34 S CA 0.699 58.933 58.200 0.056 0.000 0.949 34 S CB 0.105 63.319 63.200 0.022 0.000 0.766 34 S HN 0.451 nan 8.310 nan 0.000 0.517 35 S N -0.923 114.818 115.700 0.069 0.000 2.671 35 S HA 0.554 5.025 4.470 0.002 0.000 0.299 35 S C 0.828 175.462 174.600 0.057 0.000 1.116 35 S CA -0.770 57.461 58.200 0.052 0.000 0.912 35 S CB 0.661 63.884 63.200 0.038 0.000 1.130 35 S HN 0.166 nan 8.310 nan 0.000 0.501 36 L N 1.459 122.704 121.223 0.036 0.000 2.131 36 L HA -0.066 4.275 4.340 0.002 0.000 0.210 36 L C 2.067 178.954 176.870 0.029 0.000 1.092 36 L CA 1.360 56.215 54.840 0.025 0.000 0.759 36 L CB -0.588 41.479 42.059 0.014 0.000 0.903 36 L HN 0.672 nan 8.230 nan 0.000 0.435 37 E N -0.177 120.044 120.200 0.035 0.000 2.106 37 E HA -0.141 4.210 4.350 0.002 0.000 0.192 37 E C 2.134 178.770 176.600 0.061 0.000 0.984 37 E CA 1.731 58.152 56.400 0.036 0.000 0.806 37 E CB -0.345 29.372 29.700 0.029 0.000 0.750 37 E HN 0.427 nan 8.360 nan 0.000 0.458 38 T N 1.046 115.657 114.554 0.095 0.000 2.684 38 T HA -0.161 4.190 4.350 0.002 0.000 0.267 38 T C 1.952 176.781 174.700 0.216 0.000 1.036 38 T CA 1.074 63.283 62.100 0.181 0.000 1.148 38 T CB -0.382 68.630 68.868 0.240 0.000 0.863 38 T HN 0.039 nan 8.240 nan 0.000 0.436 39 L N 1.089 122.378 121.223 0.109 0.000 1.976 39 L HA -0.038 4.303 4.340 0.002 0.000 0.209 39 L C 3.176 180.032 176.870 -0.025 0.000 1.071 39 L CA 1.364 56.184 54.840 -0.034 0.000 0.746 39 L CB -0.831 41.194 42.059 -0.056 0.000 0.890 39 L HN 0.271 nan 8.230 nan 0.000 0.432 40 A N -0.705 122.115 122.820 -0.000 0.000 2.131 40 A HA -0.111 4.210 4.320 0.002 0.000 0.220 40 A C 2.228 179.813 177.584 0.002 0.000 1.158 40 A CA 1.658 53.691 52.037 -0.006 0.000 0.665 40 A CB -0.603 18.396 19.000 -0.003 0.000 0.795 40 A HN 0.263 nan 8.150 nan 0.000 0.460 41 V N -0.728 119.201 119.914 0.025 0.000 2.492 41 V HA 0.162 4.283 4.120 0.002 0.000 0.241 41 V C 1.705 177.822 176.094 0.038 0.000 1.041 41 V CA 0.756 63.075 62.300 0.032 0.000 1.057 41 V CB -1.015 30.837 31.823 0.048 0.000 0.711 41 V HN 0.594 nan 8.190 nan 0.000 0.468 42 A N 0.986 123.845 122.820 0.064 0.000 2.346 42 A HA 0.478 4.799 4.320 0.002 0.000 0.252 42 A C 0.708 178.291 177.584 -0.002 0.000 1.089 42 A CA 0.488 52.568 52.037 0.072 0.000 0.797 42 A CB 0.176 19.290 19.000 0.191 0.000 1.047 42 A HN 0.551 nan 8.150 nan 0.000 0.494 43 S N 0.611 116.314 115.700 0.005 0.000 2.652 43 S HA 0.453 4.924 4.470 0.002 0.000 0.270 43 S C -2.028 172.543 174.600 -0.048 0.000 1.243 43 S CA -0.908 57.283 58.200 -0.016 0.000 0.999 43 S CB 0.781 63.982 63.200 0.002 0.000 0.973 43 S HN 0.403 nan 8.310 nan 0.000 0.544 44 P HA -0.044 nan 4.420 nan 0.000 0.222 44 P C 1.383 178.660 177.300 -0.037 0.000 1.147 44 P CA 0.857 63.922 63.100 -0.058 0.000 0.790 44 P CB 0.087 31.763 31.700 -0.041 0.000 0.780 45 Q N 0.393 120.184 119.800 -0.015 0.000 2.062 45 Q HA -0.115 4.226 4.340 0.002 0.000 0.196 45 Q C 1.482 177.492 176.000 0.017 0.000 0.967 45 Q CA 1.752 57.556 55.803 0.001 0.000 0.832 45 Q CB -1.068 27.673 28.738 0.006 0.000 0.899 45 Q HN 0.083 nan 8.270 nan 0.000 0.442 46 D N -0.322 120.097 120.400 0.031 0.000 2.178 46 D HA -0.134 4.507 4.640 0.002 0.000 0.201 46 D C 1.571 177.936 176.300 0.109 0.000 0.980 46 D CA 0.787 54.834 54.000 0.078 0.000 0.842 46 D CB -0.105 40.760 40.800 0.109 0.000 0.948 46 D HN 0.238 nan 8.370 nan 0.000 0.472 47 L N -0.092 121.133 121.223 0.004 0.000 2.068 47 L HA 0.042 4.383 4.340 0.002 0.000 0.204 47 L C 2.072 178.925 176.870 -0.028 0.000 1.076 47 L CA 1.477 56.249 54.840 -0.114 0.000 0.753 47 L CB -0.879 40.981 42.059 -0.333 0.000 0.910 47 L HN -0.111 nan 8.230 nan 0.000 0.439 48 S N -1.727 113.957 115.700 -0.026 0.000 2.447 48 S HA -0.114 4.357 4.470 0.002 0.000 0.233 48 S C 1.938 176.547 174.600 0.016 0.000 1.006 48 S CA 1.188 59.382 58.200 -0.010 0.000 0.957 48 S CB -0.275 62.917 63.200 -0.014 0.000 0.773 48 S HN 0.358 nan 8.310 nan 0.000 0.507 49 V N 0.944 120.877 119.914 0.032 0.000 2.426 49 V HA 0.192 4.313 4.120 0.002 0.000 0.242 49 V C 2.450 178.580 176.094 0.061 0.000 1.036 49 V CA 1.535 63.858 62.300 0.040 0.000 1.044 49 V CB -0.626 31.218 31.823 0.035 0.000 0.688 49 V HN 0.499 nan 8.190 nan 0.000 0.462 50 A N -0.006 122.876 122.820 0.102 0.000 1.898 50 A HA -0.007 4.314 4.320 0.002 0.000 0.216 50 A C 2.334 180.002 177.584 0.139 0.000 1.181 50 A CA 2.151 54.270 52.037 0.137 0.000 0.620 50 A CB -0.915 18.231 19.000 0.243 0.000 0.819 50 A HN 0.771 nan 8.150 nan 0.000 0.442 51 A N -1.610 121.301 122.820 0.153 0.000 1.930 51 A HA 0.389 4.710 4.320 0.002 0.000 0.215 51 A C 1.786 179.405 177.584 0.059 0.000 1.176 51 A CA 1.405 53.509 52.037 0.112 0.000 0.632 51 A CB -0.990 18.056 19.000 0.076 0.000 0.819 51 A HN 2.063 nan 8.150 nan 0.000 0.445 52 G N -0.134 108.692 108.800 0.043 0.000 2.470 52 G HA2 -0.097 3.864 3.960 0.002 0.000 0.286 52 G HA3 -0.097 3.864 3.960 0.002 0.000 0.286 52 G C -0.113 174.797 174.900 0.017 0.000 1.115 52 G CA 0.313 45.430 45.100 0.027 0.000 1.122 52 G HN 1.575 nan 8.290 nan 0.000 0.522 53 I N -2.872 117.704 120.570 0.010 0.000 3.191 53 I HA 0.837 5.008 4.170 0.002 0.000 0.313 53 I C -2.286 173.830 176.117 -0.003 0.000 1.193 53 I CA -3.161 58.140 61.300 0.002 0.000 0.968 53 I CB 2.145 40.142 38.000 -0.005 0.000 1.262 53 I HN -0.012 nan 8.210 nan 0.000 0.456 54 P HA 0.020 nan 4.420 nan 0.000 0.266 54 P C 0.526 177.819 177.300 -0.012 0.000 1.195 54 P CA -0.177 62.919 63.100 -0.007 0.000 0.768 54 P CB 1.213 32.909 31.700 -0.006 0.000 0.838 55 L N 4.004 125.221 121.223 -0.011 0.000 1.970 55 L HA -0.254 4.087 4.340 0.002 0.000 0.212 55 L C 2.604 179.463 176.870 -0.019 0.000 1.071 55 L CA 2.856 57.687 54.840 -0.015 0.000 0.751 55 L CB -1.525 40.528 42.059 -0.010 0.000 0.889 55 L HN 0.533 nan 8.230 nan 0.000 0.432 56 S N -2.171 113.521 115.700 -0.014 0.000 2.372 56 S HA -0.292 4.179 4.470 0.002 0.000 0.227 56 S C 1.893 176.482 174.600 -0.018 0.000 1.044 56 S CA 2.069 60.261 58.200 -0.014 0.000 1.050 56 S CB -1.559 61.635 63.200 -0.009 0.000 0.901 56 S HN 0.598 nan 8.310 nan 0.000 0.447 57 T N 2.684 117.226 114.554 -0.019 0.000 2.746 57 T HA 0.097 4.448 4.350 0.002 0.000 0.267 57 T C 2.261 176.939 174.700 -0.036 0.000 1.039 57 T CA 1.371 63.458 62.100 -0.023 0.000 1.142 57 T CB -0.939 67.918 68.868 -0.019 0.000 0.866 57 T HN 0.673 nan 8.240 nan 0.000 0.444 58 A N 1.530 124.323 122.820 -0.045 0.000 1.917 58 A HA -0.231 4.090 4.320 0.002 0.000 0.219 58 A C 2.287 179.830 177.584 -0.070 0.000 1.182 58 A CA 1.757 53.750 52.037 -0.073 0.000 0.633 58 A CB -0.662 18.291 19.000 -0.079 0.000 0.819 58 A HN 0.584 nan 8.150 nan 0.000 0.448 59 Q N -0.593 119.179 119.800 -0.047 0.000 2.046 59 Q HA -0.154 4.187 4.340 0.002 0.000 0.200 59 Q C 2.120 178.102 176.000 -0.031 0.000 0.975 59 Q CA 1.542 57.323 55.803 -0.037 0.000 0.836 59 Q CB -0.199 28.524 28.738 -0.024 0.000 0.896 59 Q HN 0.653 nan 8.270 nan 0.000 0.428 60 K N 0.762 121.146 120.400 -0.026 0.000 2.015 60 K HA -0.203 4.118 4.320 0.002 0.000 0.216 60 K C 2.022 178.606 176.600 -0.026 0.000 1.052 60 K CA 1.708 57.982 56.287 -0.020 0.000 0.937 60 K CB -0.288 32.202 32.500 -0.017 0.000 0.719 60 K HN 0.141 nan 8.250 nan 0.000 0.446 61 I N 0.404 120.952 120.570 -0.036 0.000 2.163 61 I HA -0.291 3.880 4.170 0.002 0.000 0.243 61 I C 2.310 178.399 176.117 -0.047 0.000 1.085 61 I CA 1.020 62.294 61.300 -0.042 0.000 1.347 61 I CB -0.219 37.746 38.000 -0.058 0.000 1.044 61 I HN 0.131 nan 8.210 nan 0.000 0.408 62 I N 0.715 121.249 120.570 -0.060 0.000 2.335 62 I HA -0.315 3.856 4.170 0.002 0.000 0.251 62 I C 2.478 178.573 176.117 -0.036 0.000 1.129 62 I CA 1.666 62.929 61.300 -0.060 0.000 1.402 62 I CB -0.266 37.692 38.000 -0.069 0.000 1.069 62 I HN 0.132 nan 8.210 nan 0.000 0.424 63 K N 0.266 120.650 120.400 -0.026 0.000 2.098 63 K HA -0.105 4.216 4.320 0.002 0.000 0.203 63 K C 1.899 178.492 176.600 -0.011 0.000 1.051 63 K CA 1.038 57.316 56.287 -0.014 0.000 0.957 63 K CB -0.041 32.455 32.500 -0.006 0.000 0.738 63 K HN 0.286 nan 8.250 nan 0.000 0.447 64 E N 0.321 120.514 120.200 -0.013 0.000 2.204 64 E HA -0.166 4.185 4.350 0.002 0.000 0.195 64 E C 1.760 178.354 176.600 -0.009 0.000 0.990 64 E CA 0.929 57.324 56.400 -0.009 0.000 0.821 64 E CB 0.002 29.697 29.700 -0.010 0.000 0.750 64 E HN 0.421 nan 8.360 nan 0.000 0.477 65 A N 1.424 124.235 122.820 -0.014 0.000 1.832 65 A HA -0.129 4.192 4.320 0.002 0.000 0.214 65 A C 2.020 179.597 177.584 -0.010 0.000 1.204 65 A CA 1.073 53.103 52.037 -0.011 0.000 0.606 65 A CB -0.387 18.604 19.000 -0.016 0.000 0.849 65 A HN 0.036 nan 8.150 nan 0.000 0.445 66 R N -0.169 120.322 120.500 -0.015 0.000 2.154 66 R HA -0.170 4.171 4.340 0.002 0.000 0.248 66 R C 1.330 177.622 176.300 -0.013 0.000 1.155 66 R CA 1.663 57.752 56.100 -0.017 0.000 0.979 66 R CB -0.331 29.955 30.300 -0.023 0.000 0.869 66 R HN 0.512 nan 8.270 nan 0.000 0.452 67 D N -0.372 120.024 120.400 -0.007 0.000 2.213 67 D HA 0.015 4.656 4.640 0.002 0.000 0.205 67 D C 1.719 178.019 176.300 -0.000 0.000 0.961 67 D CA 1.073 55.072 54.000 -0.001 0.000 0.853 67 D CB -0.011 40.792 40.800 0.004 0.000 0.967 67 D HN 0.241 nan 8.370 nan 0.000 0.496 68 A N 0.863 123.682 122.820 -0.002 0.000 1.873 68 A HA -0.010 4.311 4.320 0.002 0.000 0.215 68 A C 1.375 178.959 177.584 -0.000 0.000 1.186 68 A CA 0.589 52.626 52.037 0.000 0.000 0.616 68 A CB -0.583 18.417 19.000 0.000 0.000 0.823 68 A HN 0.149 nan 8.150 nan 0.000 0.442 69 L N -0.498 120.724 121.223 -0.002 0.000 2.472 69 L HA 0.211 4.552 4.340 0.002 0.000 0.260 69 L C 0.094 176.960 176.870 -0.006 0.000 1.209 69 L CA -0.375 54.463 54.840 -0.003 0.000 0.817 69 L CB 0.112 42.168 42.059 -0.005 0.000 1.106 69 L HN 0.152 nan 8.230 nan 0.000 0.479 70 D N 1.451 121.846 120.400 -0.008 0.000 2.943 70 D HA 0.269 4.910 4.640 0.002 0.000 0.249 70 D C -0.281 176.006 176.300 -0.022 0.000 1.231 70 D CA -0.045 53.949 54.000 -0.010 0.000 0.979 70 D CB -0.300 40.496 40.800 -0.005 0.000 1.053 70 D HN 0.264 nan 8.370 nan 0.000 0.504 71 I N 3.304 123.856 120.570 -0.029 0.000 2.395 71 I HA 0.326 4.497 4.170 0.002 0.000 0.282 71 I C 0.508 176.581 176.117 -0.073 0.000 1.107 71 I CA -0.531 60.736 61.300 -0.055 0.000 1.210 71 I CB -0.032 37.937 38.000 -0.050 0.000 1.456 71 I HN 0.087 nan 8.210 nan 0.000 0.504 72 R N 2.661 123.111 120.500 -0.085 0.000 2.962 72 R HA 0.643 4.984 4.340 0.002 0.000 0.256 72 R C -1.230 174.983 176.300 -0.145 0.000 1.199 72 R CA -0.912 55.146 56.100 -0.070 0.000 1.012 72 R CB 0.994 31.307 30.300 0.021 0.000 1.289 72 R HN -0.083 nan 8.270 nan 0.000 0.462 73 F N 0.661 120.609 119.950 -0.003 0.000 2.389 73 F HA 0.451 4.979 4.527 0.001 0.000 0.337 73 F C 0.007 175.804 175.800 -0.004 0.000 1.112 73 F CA 0.201 58.199 58.000 -0.004 0.000 1.192 73 F CB 1.373 40.370 39.000 -0.004 0.000 1.185 73 F HN 0.261 nan 8.300 nan 0.000 0.552 74 K N 0.729 121.246 120.400 0.196 0.000 2.525 74 K HA 0.299 4.620 4.320 0.002 0.000 0.254 74 K C -0.756 175.904 176.600 0.101 0.000 0.934 74 K CA -1.042 55.307 56.287 0.104 0.000 0.802 74 K CB 1.906 34.434 32.500 0.047 0.000 1.295 74 K HN 0.540 nan 8.250 nan 0.000 0.433 75 T N 0.159 114.753 114.554 0.066 0.000 2.926 75 T HA 0.154 4.504 4.350 0.002 0.000 0.307 75 T C 1.333 176.053 174.700 0.034 0.000 1.059 75 T CA 0.292 62.420 62.100 0.046 0.000 1.122 75 T CB 0.885 69.768 68.868 0.025 0.000 0.972 75 T HN 0.657 nan 8.240 nan 0.000 0.545 76 A N 4.006 126.842 122.820 0.027 0.000 2.070 76 A HA 0.018 4.339 4.320 0.002 0.000 0.220 76 A C 2.077 179.663 177.584 0.003 0.000 1.159 76 A CA 1.362 53.407 52.037 0.013 0.000 0.656 76 A CB -0.736 18.268 19.000 0.007 0.000 0.800 76 A HN 0.813 nan 8.150 nan 0.000 0.453 77 L N 0.813 122.039 121.223 0.004 0.000 2.027 77 L HA -0.160 4.181 4.340 0.002 0.000 0.206 77 L C 2.427 179.297 176.870 0.000 0.000 1.074 77 L CA 2.645 57.484 54.840 -0.001 0.000 0.745 77 L CB -0.562 41.497 42.059 -0.001 0.000 0.898 77 L HN 0.683 nan 8.230 nan 0.000 0.433 78 E N -0.824 119.380 120.200 0.006 0.000 2.427 78 E HA -0.116 4.235 4.350 0.002 0.000 0.196 78 E C 1.867 178.469 176.600 0.004 0.000 1.028 78 E CA 1.134 57.538 56.400 0.006 0.000 0.864 78 E CB -0.413 29.294 29.700 0.012 0.000 0.813 78 E HN 0.462 nan 8.360 nan 0.000 0.514 79 V N -0.256 119.660 119.914 0.003 0.000 2.649 79 V HA -0.096 4.025 4.120 0.002 0.000 0.248 79 V C 2.370 178.459 176.094 -0.009 0.000 1.054 79 V CA 1.613 63.912 62.300 -0.002 0.000 1.073 79 V CB -0.383 31.438 31.823 -0.003 0.000 0.699 79 V HN 0.169 nan 8.190 nan 0.000 0.463 80 K N 0.836 121.229 120.400 -0.011 0.000 1.985 80 K HA -0.215 4.106 4.320 0.002 0.000 0.210 80 K C 2.274 178.867 176.600 -0.013 0.000 1.047 80 K CA 2.178 58.455 56.287 -0.016 0.000 0.932 80 K CB -0.287 32.202 32.500 -0.018 0.000 0.716 80 K HN 0.498 nan 8.250 nan 0.000 0.439 81 K N 0.573 120.968 120.400 -0.009 0.000 2.360 81 K HA -0.142 4.179 4.320 0.002 0.000 0.201 81 K C 1.913 178.510 176.600 -0.005 0.000 1.046 81 K CA 1.350 57.633 56.287 -0.007 0.000 0.945 81 K CB 0.039 32.537 32.500 -0.004 0.000 0.750 81 K HN 0.318 nan 8.250 nan 0.000 0.464 82 E N 0.457 120.655 120.200 -0.005 0.000 2.158 82 E HA -0.090 4.261 4.350 0.002 0.000 0.191 82 E C 0.677 177.275 176.600 -0.004 0.000 0.982 82 E CA 0.629 57.027 56.400 -0.003 0.000 0.823 82 E CB 0.326 30.024 29.700 -0.003 0.000 0.766 82 E HN 0.272 nan 8.360 nan 0.000 0.468 86 V N -1.245 118.667 119.914 -0.004 0.000 2.637 86 V HA 0.544 4.665 4.120 0.002 0.000 0.296 86 V C -0.316 175.781 176.094 0.005 0.000 1.046 86 V CA 0.043 62.343 62.300 -0.001 0.000 1.066 86 V CB 0.447 32.271 31.823 0.001 0.000 0.968 86 V HN 0.727 nan 8.190 nan 0.000 0.483 87 K N 4.140 124.545 120.400 0.007 0.000 2.471 87 K HA 0.669 4.989 4.320 0.002 0.000 0.252 87 K C -1.072 175.538 176.600 0.017 0.000 0.938 87 K CA -0.665 55.629 56.287 0.013 0.000 0.796 87 K CB 2.461 34.969 32.500 0.013 0.000 1.161 87 K HN 0.776 nan 8.250 nan 0.000 0.425 88 K N 2.498 122.911 120.400 0.021 0.000 2.426 88 K HA 0.545 4.866 4.320 0.002 0.000 0.251 88 K C -0.879 175.737 176.600 0.027 0.000 0.941 88 K CA -0.725 55.578 56.287 0.026 0.000 0.808 88 K CB 2.097 34.613 32.500 0.027 0.000 1.265 88 K HN 0.393 nan 8.250 nan 0.000 0.432 89 I N 0.887 121.476 120.570 0.033 0.000 2.404 89 I HA 0.215 4.386 4.170 0.002 0.000 0.293 89 I C 0.241 176.376 176.117 0.030 0.000 0.992 89 I CA -0.663 60.657 61.300 0.034 0.000 1.149 89 I CB 1.922 39.947 38.000 0.042 0.000 1.315 89 I HN 0.472 nan 8.210 nan 0.000 0.446 90 S N 2.535 118.248 115.700 0.021 0.000 2.592 90 S HA 0.139 4.610 4.470 0.002 0.000 0.271 90 S C 1.284 175.884 174.600 -0.000 0.000 1.326 90 S CA 0.026 58.231 58.200 0.010 0.000 1.024 90 S CB 0.913 64.117 63.200 0.008 0.000 0.921 90 S HN 0.819 nan 8.310 nan 0.000 0.527 91 T N 0.815 115.352 114.554 -0.027 0.000 3.067 91 T HA 0.344 4.695 4.350 0.002 0.000 0.257 91 T C 1.459 176.123 174.700 -0.059 0.000 1.105 91 T CA 0.842 62.901 62.100 -0.069 0.000 1.104 91 T CB -0.332 68.443 68.868 -0.155 0.000 0.925 91 T HN 1.612 nan 8.240 nan 0.000 0.498 92 G N 0.776 109.557 108.800 -0.031 0.000 2.232 92 G HA2 -0.206 3.755 3.960 0.002 0.000 0.226 92 G HA3 -0.206 3.755 3.960 0.002 0.000 0.226 92 G C 0.264 175.159 174.900 -0.009 0.000 0.996 92 G CA 0.197 45.289 45.100 -0.013 0.000 0.626 92 G HN 1.173 nan 8.290 nan 0.000 0.509 93 S N 0.752 116.434 115.700 -0.031 0.000 2.474 93 S HA 0.563 5.034 4.470 0.002 0.000 0.321 93 S C 1.443 176.037 174.600 -0.011 0.000 1.080 93 S CA 0.205 58.400 58.200 -0.008 0.000 1.106 93 S CB 1.463 64.655 63.200 -0.013 0.000 0.984 93 S HN 0.227 nan 8.310 nan 0.000 0.464 94 Q N 3.861 123.666 119.800 0.008 0.000 2.029 94 Q HA -0.200 4.141 4.340 0.002 0.000 0.209 94 Q C 2.471 178.477 176.000 0.009 0.000 0.999 94 Q CA 2.201 58.009 55.803 0.009 0.000 0.857 94 Q CB -1.135 27.612 28.738 0.015 0.000 0.926 94 Q HN 0.963 nan 8.270 nan 0.000 0.415 95 A N 0.755 123.589 122.820 0.023 0.000 1.892 95 A HA -0.208 4.113 4.320 0.002 0.000 0.218 95 A C 2.155 179.749 177.584 0.017 0.000 1.188 95 A CA 1.784 53.840 52.037 0.032 0.000 0.631 95 A CB -0.720 18.319 19.000 0.064 0.000 0.822 95 A HN 0.330 nan 8.150 nan 0.000 0.447 96 L N -0.281 120.934 121.223 -0.014 0.000 2.131 96 L HA -0.059 4.282 4.340 0.002 0.000 0.206 96 L C 1.576 178.422 176.870 -0.041 0.000 1.087 96 L CA 2.275 57.074 54.840 -0.069 0.000 0.767 96 L CB -0.623 41.286 42.059 -0.249 0.000 0.917 96 L HN 0.325 nan 8.230 nan 0.000 0.441 97 D N -0.367 120.015 120.400 -0.031 0.000 2.123 97 D HA -0.154 4.487 4.640 0.002 0.000 0.196 97 D C 2.149 178.449 176.300 0.001 0.000 0.992 97 D CA 1.414 55.409 54.000 -0.009 0.000 0.833 97 D CB -0.615 40.182 40.800 -0.004 0.000 0.954 97 D HN 0.466 nan 8.370 nan 0.000 0.455 98 G N 0.642 109.443 108.800 0.002 0.000 2.421 98 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 98 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 98 G C 1.585 176.486 174.900 0.001 0.000 1.171 98 G CA 0.648 45.750 45.100 0.005 0.000 0.775 98 G HN 0.261 nan 8.290 nan 0.000 0.543 99 L N 0.430 121.655 121.223 0.002 0.000 2.042 99 L HA 0.058 4.399 4.340 0.002 0.000 0.210 99 L C 2.379 179.241 176.870 -0.013 0.000 1.076 99 L CA 1.371 56.210 54.840 -0.001 0.000 0.749 99 L CB -0.236 41.830 42.059 0.012 0.000 0.893 99 L HN 0.193 nan 8.230 nan 0.000 0.432 100 L N 0.289 121.511 121.223 -0.001 0.000 2.650 100 L HA 0.173 4.514 4.340 0.002 0.000 0.235 100 L C 1.188 178.060 176.870 0.004 0.000 1.149 100 L CA 0.249 55.090 54.840 0.001 0.000 0.887 100 L CB -0.914 41.163 42.059 0.029 0.000 1.021 100 L HN 0.403 nan 8.230 nan 0.000 0.441 101 A N 0.531 123.350 122.820 -0.002 0.000 2.466 101 A HA -0.091 4.230 4.320 0.002 0.000 0.295 101 A C 1.387 178.985 177.584 0.024 0.000 1.465 101 A CA 0.799 52.842 52.037 0.010 0.000 0.744 101 A CB -1.729 17.281 19.000 0.016 0.000 1.098 101 A HN 0.920 nan 8.150 nan 0.000 0.402 102 G N -2.624 106.187 108.800 0.018 0.000 2.284 102 G HA2 0.459 4.420 3.960 0.002 0.000 0.216 102 G HA3 0.459 4.420 3.960 0.002 0.000 0.216 102 G C 0.779 175.692 174.900 0.022 0.000 1.009 102 G CA 0.844 45.956 45.100 0.020 0.000 0.625 102 G HN 3.176 nan 8.290 nan 0.000 0.501 103 G N -0.660 108.157 108.800 0.028 0.000 2.302 103 G HA2 0.402 4.363 3.960 0.002 0.000 0.276 103 G HA3 0.402 4.363 3.960 0.002 0.000 0.276 103 G C -0.809 174.120 174.900 0.048 0.000 1.316 103 G CA -0.298 44.822 45.100 0.034 0.000 0.988 103 G HN 0.883 nan 8.290 nan 0.000 0.479 104 I N 1.590 122.195 120.570 0.058 0.000 2.533 104 I HA 0.299 4.470 4.170 0.002 0.000 0.284 104 I C 0.713 176.856 176.117 0.042 0.000 1.109 104 I CA 0.387 61.724 61.300 0.061 0.000 1.412 104 I CB 0.912 38.962 38.000 0.083 0.000 1.396 104 I HN 0.604 nan 8.210 nan 0.000 0.543 105 E N 4.521 124.741 120.200 0.033 0.000 2.195 105 E HA 0.360 4.711 4.350 0.002 0.000 0.271 105 E C -0.388 176.218 176.600 0.011 0.000 0.923 105 E CA -0.573 55.841 56.400 0.023 0.000 0.790 105 E CB 1.649 31.365 29.700 0.027 0.000 1.155 105 E HN 0.700 nan 8.360 nan 0.000 0.402 106 T N 1.075 115.633 114.554 0.007 0.000 2.766 106 T HA 0.229 4.579 4.350 0.002 0.000 0.295 106 T C 0.615 175.307 174.700 -0.012 0.000 1.024 106 T CA -0.489 61.613 62.100 0.003 0.000 1.018 106 T CB 0.634 69.507 68.868 0.009 0.000 1.002 106 T HN 0.775 nan 8.240 nan 0.000 0.532 107 R N -0.895 119.596 120.500 -0.015 0.000 4.000 107 R HA -0.157 4.183 4.340 0.002 0.000 0.348 107 R C -0.145 176.129 176.300 -0.043 0.000 1.204 107 R CA 1.297 57.378 56.100 -0.031 0.000 0.987 107 R CB -2.758 27.518 30.300 -0.040 0.000 1.446 107 R HN 0.915 nan 8.270 nan 0.000 0.555 111 E N 2.875 122.893 120.200 -0.303 0.000 2.175 111 E HA 0.622 4.973 4.350 0.002 0.000 0.278 111 E C -1.351 175.061 176.600 -0.313 0.000 0.969 111 E CA -0.729 55.559 56.400 -0.187 0.000 0.796 111 E CB 0.812 30.508 29.700 -0.007 0.000 1.104 111 E HN 0.484 nan 8.360 nan 0.000 0.395 112 F N 5.436 125.451 119.950 0.109 0.000 2.449 112 F HA 0.410 4.938 4.527 0.002 0.000 0.342 112 F C -0.469 175.418 175.800 0.145 0.000 1.127 112 F CA -0.969 57.069 58.000 0.064 0.000 0.975 112 F CB 0.911 39.919 39.000 0.013 0.000 1.146 112 F HN 0.381 nan 8.300 nan 0.000 0.444 113 F N 0.810 120.877 119.950 0.195 0.000 2.577 113 F HA 1.042 5.570 4.527 0.002 0.000 0.318 113 F C -0.262 175.613 175.800 0.125 0.000 1.065 113 F CA -1.181 56.899 58.000 0.133 0.000 0.929 113 F CB 1.891 40.941 39.000 0.084 0.000 1.237 113 F HN 0.667 nan 8.300 nan 0.000 0.468 114 G N 1.104 110.030 108.800 0.211 0.000 2.322 114 G HA2 0.317 4.278 3.960 0.002 0.000 0.295 114 G HA3 0.317 4.278 3.960 0.002 0.000 0.295 114 G C -1.976 173.010 174.900 0.143 0.000 1.369 114 G CA -1.086 44.078 45.100 0.106 0.000 0.821 114 G HN 0.821 nan 8.290 nan 0.000 0.536 115 E N -0.701 119.567 120.200 0.114 0.000 2.391 115 E HA 0.360 4.711 4.350 0.002 0.000 0.255 115 E C -0.294 176.393 176.600 0.144 0.000 1.187 115 E CA -0.508 55.975 56.400 0.139 0.000 0.941 115 E CB 1.110 30.883 29.700 0.122 0.000 1.010 115 E HN 0.389 nan 8.360 nan 0.000 0.458 116 F N 0.703 120.686 119.950 0.055 0.000 2.629 116 F HA 0.124 4.652 4.527 0.001 0.000 0.377 116 F C 1.353 177.172 175.800 0.030 0.000 1.101 116 F CA 1.576 59.605 58.000 0.048 0.000 1.301 116 F CB 0.135 39.158 39.000 0.039 0.000 1.062 116 F HN 0.606 nan 8.300 nan 0.000 0.583 117 G N 3.085 111.485 108.800 -0.666 0.000 2.162 117 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 117 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 117 G C 1.051 175.863 174.900 -0.147 0.000 0.976 117 G CA 0.781 45.646 45.100 -0.392 0.000 0.655 117 G HN 1.272 nan 8.290 nan 0.000 0.533 118 S N -0.778 114.860 115.700 -0.103 0.000 2.469 118 S HA 0.323 4.794 4.470 0.002 0.000 0.238 118 S C 2.286 176.859 174.600 -0.044 0.000 0.998 118 S CA 1.505 59.669 58.200 -0.060 0.000 0.957 118 S CB -0.025 63.162 63.200 -0.020 0.000 0.764 118 S HN 2.397 nan 8.310 nan 0.000 0.514 119 G N 1.596 110.356 108.800 -0.066 0.000 2.168 119 G HA2 -0.276 3.685 3.960 0.002 0.000 0.197 119 G HA3 -0.276 3.685 3.960 0.002 0.000 0.197 119 G C 0.655 175.533 174.900 -0.038 0.000 0.997 119 G CA 0.234 45.330 45.100 -0.007 0.000 0.658 119 G HN 0.683 nan 8.290 nan 0.000 0.513 120 K N -0.364 120.014 120.400 -0.038 0.000 2.002 120 K HA 0.001 4.322 4.320 0.002 0.000 0.209 120 K C 2.129 178.747 176.600 0.031 0.000 1.048 120 K CA 2.131 58.415 56.287 -0.006 0.000 0.930 120 K CB -0.801 31.755 32.500 0.093 0.000 0.714 120 K HN 0.177 nan 8.250 nan 0.000 0.438 121 T N 1.128 115.711 114.554 0.048 0.000 2.951 121 T HA -0.059 4.292 4.350 0.002 0.000 0.268 121 T C 1.865 176.724 174.700 0.265 0.000 1.073 121 T CA 0.990 63.198 62.100 0.181 0.000 1.134 121 T CB -0.095 68.866 68.868 0.154 0.000 0.884 121 T HN 0.258 nan 8.240 nan 0.000 0.479 122 Q N 0.621 120.466 119.800 0.076 0.000 2.079 122 Q HA 0.065 4.406 4.340 0.002 0.000 0.200 122 Q C 2.459 178.510 176.000 0.084 0.000 0.974 122 Q CA 0.870 56.697 55.803 0.040 0.000 0.840 122 Q CB -0.480 28.237 28.738 -0.034 0.000 0.898 122 Q HN 0.480 nan 8.270 nan 0.000 0.430 123 L N 0.145 121.361 121.223 -0.012 0.000 2.013 123 L HA -0.290 4.051 4.340 0.002 0.000 0.212 123 L C 2.745 179.647 176.870 0.053 0.000 1.073 123 L CA 1.243 56.026 54.840 -0.096 0.000 0.753 123 L CB -0.576 41.239 42.059 -0.405 0.000 0.890 123 L HN 0.308 nan 8.230 nan 0.000 0.432 124 C N -0.835 118.549 119.300 0.140 0.000 2.376 124 C HA -0.255 4.206 4.460 0.002 0.000 0.275 124 C C 2.589 177.759 174.990 0.300 0.000 1.200 124 C CA 1.127 60.263 59.018 0.197 0.000 1.756 124 C CB -1.376 26.483 27.740 0.198 0.000 2.050 124 C HN 0.540 nan 8.230 nan 0.000 0.460 125 H N 0.086 119.352 119.070 0.328 0.000 2.265 125 H HA -0.199 4.358 4.556 0.001 0.000 0.295 125 H C 2.192 177.611 175.328 0.151 0.000 1.084 125 H CA 2.329 58.522 56.048 0.242 0.000 1.261 125 H CB -0.563 29.238 29.762 0.065 0.000 1.360 125 H HN 0.451 nan 8.280 nan 0.000 0.487 126 Q N 0.791 120.723 119.800 0.219 0.000 2.045 126 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 126 Q C 2.206 178.269 176.000 0.104 0.000 0.991 126 Q CA 1.681 57.553 55.803 0.115 0.000 0.851 126 Q CB -0.543 28.225 28.738 0.050 0.000 0.911 126 Q HN 0.523 nan 8.270 nan 0.000 0.418 127 L N -0.185 121.097 121.223 0.099 0.000 2.131 127 L HA -0.155 4.186 4.340 0.002 0.000 0.210 127 L C 2.296 179.232 176.870 0.110 0.000 1.092 127 L CA 1.259 56.151 54.840 0.087 0.000 0.759 127 L CB -0.331 41.778 42.059 0.082 0.000 0.903 127 L HN 0.171 nan 8.230 nan 0.000 0.435 128 S N -0.928 114.866 115.700 0.155 0.000 2.447 128 S HA -0.092 4.379 4.470 0.002 0.000 0.233 128 S C 1.918 176.603 174.600 0.142 0.000 1.006 128 S CA 0.796 59.099 58.200 0.171 0.000 0.957 128 S CB -0.021 63.338 63.200 0.264 0.000 0.773 128 S HN 0.186 nan 8.310 nan 0.000 0.507 129 V N 2.468 122.459 119.914 0.129 0.000 2.300 129 V HA -0.063 4.058 4.120 0.002 0.000 0.241 129 V C 2.009 178.147 176.094 0.073 0.000 1.034 129 V CA 1.284 63.642 62.300 0.097 0.000 1.021 129 V CB -0.796 31.081 31.823 0.089 0.000 0.662 129 V HN 0.339 nan 8.190 nan 0.000 0.458 130 N N 1.223 119.964 118.700 0.067 0.000 2.192 130 N HA -0.173 4.568 4.740 0.002 0.000 0.188 130 N C 1.845 177.385 175.510 0.049 0.000 1.013 130 N CA 1.790 54.870 53.050 0.050 0.000 0.863 130 N CB -0.848 37.664 38.487 0.041 0.000 0.990 130 N HN 0.552 nan 8.380 nan 0.000 0.430 131 V N -0.905 119.044 119.914 0.058 0.000 2.453 131 V HA -0.264 3.857 4.120 0.002 0.000 0.252 131 V C 1.738 177.861 176.094 0.049 0.000 1.068 131 V CA 1.648 63.980 62.300 0.054 0.000 1.070 131 V CB -0.966 30.895 31.823 0.064 0.000 0.664 131 V HN 0.287 nan 8.190 nan 0.000 0.461 132 Q N -0.230 119.600 119.800 0.051 0.000 2.435 132 Q HA 0.158 4.499 4.340 0.002 0.000 0.207 132 Q C 0.368 176.389 176.000 0.035 0.000 0.956 132 Q CA -0.010 55.820 55.803 0.044 0.000 0.917 132 Q CB -0.027 28.738 28.738 0.045 0.000 0.997 132 Q HN 0.441 nan 8.270 nan 0.000 0.497 133 L N 2.177 123.421 121.223 0.034 0.000 2.467 133 L HA 0.132 4.473 4.340 0.002 0.000 0.270 133 L C -1.929 174.956 176.870 0.025 0.000 1.205 133 L CA -2.023 52.834 54.840 0.028 0.000 0.828 133 L CB -0.319 41.756 42.059 0.027 0.000 1.101 133 L HN -0.017 nan 8.230 nan 0.000 0.479 134 P HA 0.156 nan 4.420 nan 0.000 0.272 134 P C -2.310 175.001 177.300 0.019 0.000 1.230 134 P CA -1.477 61.635 63.100 0.019 0.000 0.788 134 P CB 0.114 31.824 31.700 0.017 0.000 0.949 135 P HA -0.193 nan 4.420 nan 0.000 0.216 135 P C 1.552 178.861 177.300 0.015 0.000 1.150 135 P CA 1.645 64.755 63.100 0.017 0.000 0.837 135 P CB -0.225 31.484 31.700 0.015 0.000 0.786 136 E N 0.880 121.088 120.200 0.014 0.000 2.204 136 E HA -0.191 4.160 4.350 0.002 0.000 0.195 136 E C 0.979 177.586 176.600 0.013 0.000 0.990 136 E CA 1.303 57.710 56.400 0.012 0.000 0.821 136 E CB -0.792 28.915 29.700 0.011 0.000 0.750 136 E HN 0.323 nan 8.360 nan 0.000 0.477 137 K N 0.111 120.520 120.400 0.014 0.000 2.446 137 K HA 0.202 4.523 4.320 0.002 0.000 0.203 137 K C 0.565 177.175 176.600 0.016 0.000 1.027 137 K CA 0.389 56.685 56.287 0.015 0.000 1.166 137 K CB 0.699 33.208 32.500 0.016 0.000 0.869 137 K HN 0.321 nan 8.250 nan 0.000 0.504 138 G N 0.989 109.799 108.800 0.017 0.000 2.141 138 G HA2 -0.217 3.744 3.960 0.002 0.000 0.242 138 G HA3 -0.217 3.744 3.960 0.002 0.000 0.242 138 G C 0.266 175.179 174.900 0.022 0.000 0.982 138 G CA -0.115 44.995 45.100 0.018 0.000 0.662 138 G HN 0.520 nan 8.290 nan 0.000 0.527 139 G N -1.445 107.369 108.800 0.023 0.000 2.932 139 G HA2 0.681 4.642 3.960 0.002 0.000 0.283 139 G HA3 0.681 4.642 3.960 0.002 0.000 0.283 139 G C 0.531 175.447 174.900 0.027 0.000 1.336 139 G CA -0.805 44.312 45.100 0.028 0.000 1.056 139 G HN 0.548 nan 8.290 nan 0.000 0.522 140 L N 0.134 121.375 121.223 0.031 0.000 3.014 140 L HA 0.210 4.551 4.340 0.002 0.000 0.263 140 L C 1.035 177.922 176.870 0.030 0.000 1.207 140 L CA -0.146 54.711 54.840 0.029 0.000 1.017 140 L CB 0.380 42.457 42.059 0.031 0.000 1.360 140 L HN 0.549 nan 8.230 nan 0.000 0.560 141 S N 1.105 116.823 115.700 0.030 0.000 3.486 141 S HA -0.168 4.303 4.470 0.002 0.000 0.371 141 S C 0.672 175.294 174.600 0.036 0.000 1.001 141 S CA 0.670 58.888 58.200 0.030 0.000 1.164 141 S CB -1.138 62.077 63.200 0.025 0.000 0.911 141 S HN 0.722 nan 8.310 nan 0.000 0.472 142 G N -0.192 108.633 108.800 0.043 0.000 2.568 142 G HA2 0.627 4.588 3.960 0.002 0.000 0.313 142 G HA3 0.627 4.588 3.960 0.002 0.000 0.313 142 G C -0.402 174.536 174.900 0.063 0.000 1.227 142 G CA -0.987 44.145 45.100 0.052 0.000 0.979 142 G HN 0.272 nan 8.290 nan 0.000 0.486 143 K N -0.800 119.649 120.400 0.082 0.000 2.179 143 K HA 0.678 4.999 4.320 0.002 0.000 0.238 143 K C -0.177 176.494 176.600 0.119 0.000 1.033 143 K CA -0.281 56.069 56.287 0.106 0.000 0.926 143 K CB 1.502 34.102 32.500 0.165 0.000 1.151 143 K HN 0.594 nan 8.250 nan 0.000 0.492 144 A N 0.467 123.377 122.820 0.149 0.000 2.515 144 A HA 0.534 4.855 4.320 0.002 0.000 0.298 144 A C -1.369 176.332 177.584 0.195 0.000 1.059 144 A CA -0.697 51.426 52.037 0.144 0.000 0.698 144 A CB 1.562 20.643 19.000 0.135 0.000 1.289 144 A HN 0.313 nan 8.150 nan 0.000 0.404 145 V N 1.824 121.818 119.914 0.133 0.000 2.384 145 V HA 0.334 4.455 4.120 0.002 0.000 0.287 145 V C -1.268 174.868 176.094 0.069 0.000 1.020 145 V CA -0.336 62.035 62.300 0.118 0.000 0.850 145 V CB 1.237 33.070 31.823 0.016 0.000 0.987 145 V HN 0.776 nan 8.190 nan 0.000 0.436 146 Y N 5.944 126.218 120.300 -0.043 0.000 2.417 146 Y HA 0.598 5.149 4.550 0.002 0.000 0.336 146 Y C -0.066 175.688 175.900 -0.244 0.000 0.961 146 Y CA -0.730 57.305 58.100 -0.107 0.000 1.215 146 Y CB 0.999 39.370 38.460 -0.148 0.000 1.120 146 Y HN 0.533 nan 8.280 nan 0.000 0.499 147 I N 5.309 125.778 120.570 -0.168 0.000 2.331 147 I HA 0.202 4.373 4.170 0.002 0.000 0.292 147 I C -0.729 175.359 176.117 -0.047 0.000 0.998 147 I CA -0.409 60.796 61.300 -0.159 0.000 1.267 147 I CB 1.184 39.104 38.000 -0.134 0.000 1.386 147 I HN 0.502 nan 8.210 nan 0.000 0.476 148 D N 3.635 124.048 120.400 0.023 0.000 2.471 148 D HA 0.198 4.839 4.640 0.002 0.000 0.245 148 D C 0.911 177.334 176.300 0.205 0.000 1.116 148 D CA -0.433 53.722 54.000 0.259 0.000 0.853 148 D CB 1.474 42.533 40.800 0.432 0.000 1.123 148 D HN 0.625 nan 8.370 nan 0.000 0.540 149 T N 0.577 115.269 114.554 0.230 0.000 2.985 149 T HA 0.025 4.376 4.350 0.002 0.000 0.266 149 T C 1.060 175.894 174.700 0.224 0.000 1.076 149 T CA 0.782 63.053 62.100 0.284 0.000 1.135 149 T CB 0.084 69.072 68.868 0.199 0.000 0.890 149 T HN 0.406 nan 8.240 nan 0.000 0.480 150 E N 0.142 120.461 120.200 0.198 0.000 2.539 150 E HA 0.394 4.745 4.350 0.002 0.000 0.215 150 E C 1.195 177.916 176.600 0.202 0.000 0.965 150 E CA 0.106 56.600 56.400 0.156 0.000 1.019 150 E CB 0.732 30.513 29.700 0.136 0.000 1.059 150 E HN 0.553 nan 8.360 nan 0.000 0.496 151 G N 1.913 110.878 108.800 0.275 0.000 2.136 151 G HA2 -0.349 3.612 3.960 0.002 0.000 0.242 151 G HA3 -0.349 3.612 3.960 0.002 0.000 0.242 151 G C 1.130 176.190 174.900 0.267 0.000 0.989 151 G CA 0.810 46.079 45.100 0.283 0.000 0.682 151 G HN 0.388 nan 8.290 nan 0.000 0.522 152 T N -2.265 112.473 114.554 0.305 0.000 2.915 152 T HA 0.130 4.481 4.350 0.002 0.000 0.269 152 T C 1.220 176.104 174.700 0.307 0.000 1.071 152 T CA 0.992 63.268 62.100 0.293 0.000 1.132 152 T CB -0.030 69.036 68.868 0.330 0.000 0.878 152 T HN 0.984 nan 8.240 nan 0.000 0.479 153 F N 3.772 123.833 119.950 0.184 0.000 2.538 153 F HA 0.373 4.901 4.527 0.001 0.000 0.371 153 F C 0.444 176.248 175.800 0.006 0.000 1.087 153 F CA -0.828 57.168 58.000 -0.008 0.000 1.250 153 F CB 0.415 39.261 39.000 -0.257 0.000 1.110 153 F HN 0.023 nan 8.300 nan 0.000 0.570 154 R N 8.232 128.329 120.500 -0.672 0.000 2.502 154 R HA 0.054 4.395 4.340 0.002 0.000 0.298 154 R C 0.675 176.425 176.300 -0.917 0.000 1.018 154 R CA -0.584 55.090 56.100 -0.710 0.000 0.899 154 R CB 0.669 30.649 30.300 -0.533 0.000 1.181 154 R HN 0.970 nan 8.270 nan 0.000 0.444 155 W N 4.285 125.217 121.300 -0.612 0.000 2.364 155 W HA -0.155 4.506 4.660 0.001 0.000 0.281 155 W C 0.847 177.236 176.519 -0.217 0.000 1.219 155 W CA 1.211 58.349 57.345 -0.345 0.000 1.220 155 W CB -0.266 29.132 29.460 -0.104 0.000 1.127 155 W HN 0.598 nan 8.180 nan 0.000 0.556 156 E N 0.964 120.572 120.200 -0.987 0.000 2.152 156 E HA -0.167 4.184 4.350 0.002 0.000 0.192 156 E C 1.982 178.344 176.600 -0.397 0.000 0.983 156 E CA 0.564 56.473 56.400 -0.818 0.000 0.818 156 E CB -0.664 28.328 29.700 -1.181 0.000 0.758 156 E HN 0.143 nan 8.360 nan 0.000 0.467 157 R N 0.746 120.988 120.500 -0.429 0.000 2.081 157 R HA -0.001 4.340 4.340 0.002 0.000 0.235 157 R C 2.405 178.610 176.300 -0.160 0.000 1.131 157 R CA 0.600 56.501 56.100 -0.332 0.000 0.960 157 R CB -0.586 29.378 30.300 -0.560 0.000 0.856 157 R HN 0.270 nan 8.270 nan 0.000 0.436 158 I N 0.876 121.395 120.570 -0.085 0.000 2.099 158 I HA -0.274 3.897 4.170 0.002 0.000 0.239 158 I C 2.369 178.519 176.117 0.055 0.000 1.066 158 I CA 1.373 62.702 61.300 0.049 0.000 1.324 158 I CB -1.208 36.863 38.000 0.119 0.000 1.037 158 I HN 0.242 nan 8.210 nan 0.000 0.401 159 E N 1.102 121.354 120.200 0.087 0.000 2.114 159 E HA -0.209 4.142 4.350 0.002 0.000 0.199 159 E C 1.140 177.768 176.600 0.046 0.000 1.008 159 E CA 1.048 57.513 56.400 0.109 0.000 0.810 159 E CB -0.037 29.785 29.700 0.204 0.000 0.739 159 E HN 0.528 nan 8.360 nan 0.000 0.456 163 K N 0.938 121.354 120.400 0.027 0.000 2.044 163 K HA -0.099 4.222 4.320 0.002 0.000 0.210 163 K C 2.023 178.631 176.600 0.014 0.000 1.049 163 K CA 1.672 57.971 56.287 0.020 0.000 0.927 163 K CB -0.276 32.234 32.500 0.017 0.000 0.713 163 K HN 0.565 nan 8.250 nan 0.000 0.443 164 A N 0.591 123.418 122.820 0.012 0.000 2.125 164 A HA -0.089 4.232 4.320 0.002 0.000 0.219 164 A C 1.708 179.299 177.584 0.011 0.000 1.156 164 A CA 1.197 53.239 52.037 0.008 0.000 0.671 164 A CB -0.315 18.688 19.000 0.005 0.000 0.794 164 A HN 0.209 nan 8.150 nan 0.000 0.459 165 L N -1.476 119.756 121.223 0.015 0.000 2.728 165 L HA 0.287 4.628 4.340 0.002 0.000 0.238 165 L C 1.415 178.294 176.870 0.015 0.000 1.143 165 L CA 0.352 55.201 54.840 0.016 0.000 0.937 165 L CB 0.099 42.171 42.059 0.021 0.000 1.225 165 L HN 0.450 nan 8.230 nan 0.000 0.507 166 G N 1.226 110.034 108.800 0.014 0.000 2.305 166 G HA2 -0.270 3.691 3.960 0.002 0.000 0.287 166 G HA3 -0.270 3.691 3.960 0.002 0.000 0.287 166 G C 0.145 175.053 174.900 0.015 0.000 1.036 166 G CA 0.227 45.335 45.100 0.013 0.000 0.887 166 G HN 0.259 nan 8.290 nan 0.000 0.505 167 L N -0.599 120.635 121.223 0.018 0.000 2.416 167 L HA 0.460 4.801 4.340 0.002 0.000 0.262 167 L C 0.560 177.441 176.870 0.019 0.000 1.093 167 L CA -1.051 53.801 54.840 0.020 0.000 0.801 167 L CB 0.759 42.834 42.059 0.025 0.000 1.191 167 L HN 0.122 nan 8.230 nan 0.000 0.459 168 D N 1.228 121.638 120.400 0.016 0.000 2.339 168 D HA 0.074 4.715 4.640 0.002 0.000 0.256 168 D C 0.942 177.253 176.300 0.017 0.000 1.214 168 D CA -0.300 53.708 54.000 0.013 0.000 0.877 168 D CB 1.128 41.933 40.800 0.008 0.000 1.111 168 D HN 0.264 nan 8.370 nan 0.000 0.478 169 I N 3.400 123.982 120.570 0.019 0.000 2.163 169 I HA -0.211 3.960 4.170 0.002 0.000 0.240 169 I C 1.724 177.853 176.117 0.019 0.000 1.081 169 I CA 0.815 62.133 61.300 0.030 0.000 1.353 169 I CB -0.905 37.117 38.000 0.036 0.000 1.054 169 I HN 0.411 nan 8.210 nan 0.000 0.407 170 D N 0.971 121.371 120.400 -0.000 0.000 2.133 170 D HA -0.212 4.429 4.640 0.002 0.000 0.195 170 D C 2.018 178.308 176.300 -0.016 0.000 0.997 170 D CA 1.138 55.126 54.000 -0.019 0.000 0.840 170 D CB -0.378 40.406 40.800 -0.027 0.000 0.947 170 D HN 0.337 nan 8.370 nan 0.000 0.452 171 N N 0.501 119.197 118.700 -0.008 0.000 2.080 171 N HA -0.092 4.649 4.740 0.002 0.000 0.189 171 N C 0.805 176.314 175.510 -0.003 0.000 1.036 171 N CA 0.264 53.308 53.050 -0.009 0.000 0.846 171 N CB 0.092 38.578 38.487 -0.003 0.000 1.015 171 N HN -0.037 nan 8.380 nan 0.000 0.423 175 N N 0.859 119.495 118.700 -0.107 0.000 2.322 175 N HA 0.258 4.999 4.740 0.002 0.000 0.194 175 N C -0.713 174.746 175.510 -0.085 0.000 1.126 175 N CA 0.566 53.554 53.050 -0.103 0.000 0.845 175 N CB 0.970 39.447 38.487 -0.015 0.000 0.976 175 N HN 0.338 nan 8.380 nan 0.000 0.475 176 I N 1.117 121.630 120.570 -0.096 0.000 2.382 176 I HA 0.221 4.392 4.170 0.002 0.000 0.286 176 I C -0.761 175.303 176.117 -0.088 0.000 1.002 176 I CA -0.814 60.487 61.300 0.001 0.000 1.135 176 I CB 0.805 38.869 38.000 0.107 0.000 1.288 176 I HN -0.133 nan 8.210 nan 0.000 0.448 177 Y N 5.774 126.102 120.300 0.048 0.000 2.304 177 Y HA 0.347 4.898 4.550 0.002 0.000 0.328 177 Y C -0.399 175.521 175.900 0.033 0.000 1.123 177 Y CA -0.262 57.858 58.100 0.033 0.000 1.218 177 Y CB 0.822 39.285 38.460 0.005 0.000 1.207 177 Y HN 0.422 nan 8.280 nan 0.000 0.495 178 Y N 4.561 124.875 120.300 0.024 0.000 2.391 178 Y HA 0.686 5.237 4.550 0.002 0.000 0.341 178 Y C -1.455 174.429 175.900 -0.027 0.000 0.965 178 Y CA -1.444 56.586 58.100 -0.117 0.000 1.067 178 Y CB 1.105 39.343 38.460 -0.369 0.000 1.199 178 Y HN 0.671 nan 8.280 nan 0.000 0.450 179 I N 5.823 125.948 120.570 -0.742 0.000 2.828 179 I HA 0.539 4.710 4.170 0.002 0.000 0.302 179 I C -1.380 174.246 176.117 -0.819 0.000 1.101 179 I CA -1.219 59.743 61.300 -0.563 0.000 1.031 179 I CB 1.827 39.696 38.000 -0.219 0.000 1.231 179 I HN 0.717 nan 8.210 nan 0.000 0.427 180 R N 4.919 125.224 120.500 -0.326 0.000 2.229 180 R HA 0.616 4.957 4.340 0.002 0.000 0.332 180 R C -0.632 175.670 176.300 0.004 0.000 0.989 180 R CA -0.530 55.522 56.100 -0.080 0.000 0.842 180 R CB 1.372 31.773 30.300 0.168 0.000 1.119 180 R HN 0.721 nan 8.270 nan 0.000 0.456 181 A N 5.941 128.728 122.820 -0.054 0.000 2.484 181 A HA 0.079 4.400 4.320 0.002 0.000 0.268 181 A C 1.286 178.890 177.584 0.035 0.000 1.114 181 A CA -0.179 51.788 52.037 -0.118 0.000 0.780 181 A CB -0.299 18.619 19.000 -0.137 0.000 1.061 181 A HN 0.971 nan 8.150 nan 0.000 0.505 182 I N -0.187 120.451 120.570 0.115 0.000 3.603 182 I HA 0.296 4.466 4.170 0.002 0.000 0.297 182 I C 0.297 176.326 176.117 -0.148 0.000 1.269 182 I CA 0.507 61.857 61.300 0.083 0.000 1.361 182 I CB -0.078 37.980 38.000 0.096 0.000 1.063 182 I HN 0.625 nan 8.210 nan 0.000 0.448 183 N N -1.149 117.188 118.700 -0.606 0.000 3.340 183 N HA 0.079 4.820 4.740 0.002 0.000 0.234 183 N C 0.248 175.402 175.510 -0.593 0.000 1.196 183 N CA 0.044 52.798 53.050 -0.495 0.000 0.958 183 N CB 1.278 39.669 38.487 -0.161 0.000 1.608 183 N HN -0.094 nan 8.380 nan 0.000 0.515 184 T N 0.705 114.975 114.554 -0.473 0.000 2.720 184 T HA -0.114 4.237 4.350 0.002 0.000 0.268 184 T C 0.412 174.906 174.700 -0.343 0.000 1.037 184 T CA 2.396 64.159 62.100 -0.561 0.000 1.144 184 T CB -0.458 68.043 68.868 -0.611 0.000 0.864 184 T HN 0.614 nan 8.240 nan 0.000 0.444 185 D N -0.632 119.664 120.400 -0.175 0.000 2.117 185 D HA -0.085 4.556 4.640 0.002 0.000 0.198 185 D C 1.862 178.151 176.300 -0.018 0.000 0.982 185 D CA 1.047 55.008 54.000 -0.064 0.000 0.828 185 D CB -0.279 40.508 40.800 -0.022 0.000 0.967 185 D HN 0.561 nan 8.370 nan 0.000 0.464 186 H N 0.410 119.387 119.070 -0.155 0.000 2.387 186 H HA -0.104 4.452 4.556 0.001 0.000 0.299 186 H C 2.048 177.310 175.328 -0.110 0.000 1.090 186 H CA 1.026 57.000 56.048 -0.123 0.000 1.332 186 H CB 0.240 29.918 29.762 -0.141 0.000 1.386 186 H HN 0.136 nan 8.280 nan 0.000 0.516 187 Q N 0.395 120.051 119.800 -0.239 0.000 2.181 187 Q HA -0.123 4.218 4.340 0.002 0.000 0.205 187 Q C 2.270 178.257 176.000 -0.022 0.000 0.980 187 Q CA 1.438 57.108 55.803 -0.223 0.000 0.862 187 Q CB 0.163 28.740 28.738 -0.268 0.000 0.905 187 Q HN 0.615 nan 8.270 nan 0.000 0.429 188 I N -0.421 120.139 120.570 -0.017 0.000 2.480 188 I HA -0.111 4.060 4.170 0.002 0.000 0.251 188 I C 2.394 178.568 176.117 0.096 0.000 1.124 188 I CA 0.660 62.052 61.300 0.153 0.000 1.444 188 I CB -0.602 37.478 38.000 0.134 0.000 1.098 188 I HN 0.137 nan 8.210 nan 0.000 0.428 189 A N 1.899 124.747 122.820 0.046 0.000 1.892 189 A HA -0.213 4.108 4.320 0.002 0.000 0.218 189 A C 2.314 179.899 177.584 0.003 0.000 1.188 189 A CA 1.735 53.798 52.037 0.043 0.000 0.631 189 A CB -0.876 18.183 19.000 0.098 0.000 0.822 189 A HN 0.361 nan 8.150 nan 0.000 0.447 190 I N -0.751 119.782 120.570 -0.061 0.000 2.142 190 I HA -0.221 3.949 4.170 0.002 0.000 0.240 190 I C 2.361 178.434 176.117 -0.073 0.000 1.078 190 I CA 1.331 62.565 61.300 -0.110 0.000 1.343 190 I CB -0.336 37.519 38.000 -0.242 0.000 1.046 190 I HN 0.165 nan 8.210 nan 0.000 0.405 191 V N 0.682 120.579 119.914 -0.028 0.000 2.427 191 V HA -0.315 3.806 4.120 0.002 0.000 0.248 191 V C 2.120 178.175 176.094 -0.065 0.000 1.051 191 V CA 2.259 64.523 62.300 -0.059 0.000 1.048 191 V CB -0.658 31.115 31.823 -0.083 0.000 0.666 191 V HN 0.485 nan 8.190 nan 0.000 0.456 192 D N 0.182 120.569 120.400 -0.021 0.000 2.123 192 D HA -0.198 4.443 4.640 0.002 0.000 0.196 192 D C 1.607 177.876 176.300 -0.051 0.000 0.992 192 D CA 1.379 55.366 54.000 -0.022 0.000 0.833 192 D CB -0.075 40.731 40.800 0.010 0.000 0.954 192 D HN 0.381 nan 8.370 nan 0.000 0.455 193 D N -0.667 119.699 120.400 -0.056 0.000 2.355 193 D HA -0.035 4.606 4.640 0.002 0.000 0.218 193 D C 1.781 178.009 176.300 -0.121 0.000 1.004 193 D CA -0.008 53.948 54.000 -0.074 0.000 0.880 193 D CB 0.078 40.846 40.800 -0.054 0.000 0.911 193 D HN 0.216 nan 8.370 nan 0.000 0.528 194 L N 0.902 122.041 121.223 -0.141 0.000 2.079 194 L HA -0.169 4.172 4.340 0.002 0.000 0.210 194 L C 2.379 179.091 176.870 -0.264 0.000 1.081 194 L CA 1.483 56.206 54.840 -0.194 0.000 0.752 194 L CB -0.756 41.192 42.059 -0.185 0.000 0.896 194 L HN 0.054 nan 8.230 nan 0.000 0.433 195 Q N -0.670 118.975 119.800 -0.258 0.000 2.112 195 Q HA -0.283 4.058 4.340 0.002 0.000 0.206 195 Q C 2.201 178.016 176.000 -0.307 0.000 0.987 195 Q CA 2.194 57.775 55.803 -0.370 0.000 0.858 195 Q CB -0.029 28.589 28.738 -0.199 0.000 0.905 195 Q HN 0.615 nan 8.270 nan 0.000 0.420 196 E N -0.415 119.676 120.200 -0.181 0.000 2.046 196 E HA -0.196 4.154 4.350 0.002 0.000 0.190 196 E C 2.021 178.530 176.600 -0.152 0.000 0.982 196 E CA 0.910 57.232 56.400 -0.129 0.000 0.800 196 E CB -0.153 29.496 29.700 -0.085 0.000 0.756 196 E HN 0.358 nan 8.360 nan 0.000 0.449 197 L N 1.050 122.162 121.223 -0.184 0.000 2.043 197 L HA -0.175 4.166 4.340 0.002 0.000 0.212 197 L C 2.437 179.172 176.870 -0.226 0.000 1.075 197 L CA 2.122 56.829 54.840 -0.222 0.000 0.752 197 L CB -0.642 41.248 42.059 -0.283 0.000 0.891 197 L HN 0.296 nan 8.230 nan 0.000 0.432 198 V N -3.048 116.713 119.914 -0.255 0.000 2.719 198 V HA -0.061 4.060 4.120 0.002 0.000 0.252 198 V C 2.481 178.491 176.094 -0.140 0.000 1.065 198 V CA 1.405 63.572 62.300 -0.222 0.000 1.086 198 V CB -1.167 30.473 31.823 -0.306 0.000 0.700 198 V HN 0.651 nan 8.190 nan 0.000 0.467 199 S N 0.490 116.099 115.700 -0.152 0.000 2.387 199 S HA -0.156 4.315 4.470 0.002 0.000 0.226 199 S C 2.039 176.630 174.600 -0.015 0.000 1.026 199 S CA 1.437 59.631 58.200 -0.010 0.000 0.972 199 S CB -0.632 62.590 63.200 0.037 0.000 0.814 199 S HN 0.664 nan 8.310 nan 0.000 0.477 200 K N 0.629 120.998 120.400 -0.053 0.000 2.211 200 K HA 0.024 4.345 4.320 0.002 0.000 0.203 200 K C 0.021 176.607 176.600 -0.023 0.000 1.050 200 K CA 1.168 57.433 56.287 -0.037 0.000 0.945 200 K CB -0.058 32.409 32.500 -0.055 0.000 0.732 200 K HN 0.364 nan 8.250 nan 0.000 0.451 201 D N -0.703 119.674 120.400 -0.038 0.000 2.429 201 D HA 0.158 4.799 4.640 0.002 0.000 0.255 201 D C -2.299 174.004 176.300 0.005 0.000 1.257 201 D CA -2.203 51.794 54.000 -0.005 0.000 0.890 201 D CB 1.350 42.148 40.800 -0.005 0.000 1.267 201 D HN -0.235 nan 8.370 nan 0.000 0.521 202 P HA -0.171 nan 4.420 nan 0.000 0.217 202 P C 1.420 178.746 177.300 0.044 0.000 1.148 202 P CA 1.143 64.266 63.100 0.039 0.000 0.828 202 P CB 0.183 31.906 31.700 0.039 0.000 0.783 203 S N -1.225 114.505 115.700 0.050 0.000 2.507 203 S HA -0.078 4.393 4.470 0.002 0.000 0.235 203 S C 0.932 175.573 174.600 0.069 0.000 0.988 203 S CA 0.255 58.490 58.200 0.058 0.000 0.944 203 S CB -1.368 61.871 63.200 0.065 0.000 0.762 203 S HN 0.069 nan 8.310 nan 0.000 0.526 204 I N 2.453 123.064 120.570 0.069 0.000 2.578 204 I HA 0.087 4.258 4.170 0.002 0.000 0.286 204 I C 0.808 176.953 176.117 0.046 0.000 1.126 204 I CA -0.090 61.250 61.300 0.067 0.000 1.380 204 I CB 0.518 38.533 38.000 0.024 0.000 1.408 204 I HN 0.106 nan 8.210 nan 0.000 0.532 205 K N 6.721 127.152 120.400 0.052 0.000 2.387 205 K HA 0.415 4.736 4.320 0.002 0.000 0.203 205 K C -0.410 176.212 176.600 0.037 0.000 1.030 205 K CA 0.075 56.387 56.287 0.042 0.000 1.099 205 K CB 1.078 33.603 32.500 0.042 0.000 0.863 205 K HN 0.461 nan 8.250 nan 0.000 0.529 206 L N 1.158 122.405 121.223 0.039 0.000 2.562 206 L HA 0.498 4.839 4.340 0.002 0.000 0.266 206 L C -1.691 175.191 176.870 0.020 0.000 0.949 206 L CA -0.552 54.308 54.840 0.034 0.000 0.879 206 L CB 1.686 43.777 42.059 0.053 0.000 1.278 206 L HN -0.069 nan 8.230 nan 0.000 0.404 207 I N 5.227 125.792 120.570 -0.009 0.000 2.406 207 I HA 0.482 4.653 4.170 0.002 0.000 0.290 207 I C -0.179 175.901 176.117 -0.062 0.000 0.999 207 I CA -0.774 60.502 61.300 -0.040 0.000 1.124 207 I CB 2.139 40.101 38.000 -0.064 0.000 1.289 207 I HN 0.389 nan 8.210 nan 0.000 0.441 208 V N 4.814 124.657 119.914 -0.118 0.000 2.680 208 V HA 0.681 4.802 4.120 0.002 0.000 0.309 208 V C -0.751 175.185 176.094 -0.265 0.000 1.052 208 V CA -0.516 61.669 62.300 -0.192 0.000 0.908 208 V CB 1.958 33.608 31.823 -0.287 0.000 1.001 208 V HN 0.385 nan 8.190 nan 0.000 0.431 209 V N 4.078 123.888 119.914 -0.172 0.000 2.380 209 V HA 0.380 4.500 4.120 0.002 0.000 0.268 209 V C -0.559 175.505 176.094 -0.050 0.000 1.008 209 V CA -0.078 62.158 62.300 -0.106 0.000 0.823 209 V CB 0.770 32.589 31.823 -0.005 0.000 1.053 209 V HN 1.122 nan 8.190 nan 0.000 0.446 210 D N 3.420 123.757 120.400 -0.106 0.000 2.412 210 D HA 0.571 5.212 4.640 0.002 0.000 0.224 210 D C -0.024 176.353 176.300 0.129 0.000 1.093 210 D CA 0.074 54.095 54.000 0.034 0.000 0.850 210 D CB 1.037 41.864 40.800 0.046 0.000 1.046 210 D HN 0.574 nan 8.370 nan 0.000 0.507 211 S N 1.957 117.744 115.700 0.145 0.000 2.572 211 S HA 0.283 4.754 4.470 0.002 0.000 0.274 211 S C 0.735 175.434 174.600 0.165 0.000 1.150 211 S CA -0.857 57.427 58.200 0.141 0.000 0.944 211 S CB 1.426 64.715 63.200 0.148 0.000 1.071 211 S HN 0.145 nan 8.310 nan 0.000 0.479 212 V N 2.255 122.273 119.914 0.173 0.000 2.261 212 V HA -0.182 3.939 4.120 0.002 0.000 0.246 212 V C 3.042 179.340 176.094 0.341 0.000 1.047 212 V CA 2.438 64.885 62.300 0.246 0.000 1.015 212 V CB -1.834 30.106 31.823 0.195 0.000 0.642 212 V HN 1.058 nan 8.190 nan 0.000 0.446 213 T N -2.116 112.583 114.554 0.242 0.000 2.915 213 T HA -0.234 4.117 4.350 0.002 0.000 0.269 213 T C 1.928 176.828 174.700 0.333 0.000 1.071 213 T CA 1.378 63.653 62.100 0.293 0.000 1.132 213 T CB -0.535 68.409 68.868 0.127 0.000 0.878 213 T HN 0.446 nan 8.240 nan 0.000 0.479 214 S N 1.686 117.498 115.700 0.186 0.000 2.426 214 S HA -0.439 4.032 4.470 0.002 0.000 0.332 214 S C 1.889 176.479 174.600 -0.015 0.000 1.213 214 S CA 2.358 60.581 58.200 0.038 0.000 1.436 214 S CB -1.141 62.027 63.200 -0.053 0.000 1.351 214 S HN 0.800 nan 8.310 nan 0.000 0.474 215 H N -1.096 118.012 119.070 0.063 0.000 2.529 215 H HA 0.108 4.665 4.556 0.001 0.000 0.277 215 H C 1.889 177.134 175.328 -0.137 0.000 0.999 215 H CA 1.201 57.185 56.048 -0.106 0.000 1.256 215 H CB -0.258 29.337 29.762 -0.278 0.000 1.402 215 H HN 0.564 nan 8.280 nan 0.000 0.566 216 F N 0.480 120.548 119.950 0.198 0.000 2.270 216 F HA 0.043 4.570 4.527 0.001 0.000 0.295 216 F C 2.512 178.450 175.800 0.231 0.000 1.087 216 F CA 0.332 58.481 58.000 0.248 0.000 1.365 216 F CB 0.087 39.166 39.000 0.131 0.000 1.056 216 F HN -0.075 nan 8.300 nan 0.000 0.506 217 R N 0.469 121.159 120.500 0.317 0.000 2.092 217 R HA -0.056 4.285 4.340 0.002 0.000 0.231 217 R C 2.360 178.733 176.300 0.123 0.000 1.119 217 R CA 1.184 57.400 56.100 0.192 0.000 0.970 217 R CB -1.011 29.370 30.300 0.135 0.000 0.864 217 R HN 0.307 nan 8.270 nan 0.000 0.440 218 A N 1.708 124.577 122.820 0.082 0.000 1.845 218 A HA -0.180 4.141 4.320 0.002 0.000 0.215 218 A C 1.944 179.508 177.584 -0.033 0.000 1.195 218 A CA 1.386 53.434 52.037 0.019 0.000 0.616 218 A CB -0.349 18.651 19.000 -0.001 0.000 0.832 218 A HN 0.322 nan 8.150 nan 0.000 0.443 219 E N -2.079 118.069 120.200 -0.087 0.000 2.216 219 E HA -0.058 4.293 4.350 0.002 0.000 0.192 219 E C -0.525 175.701 176.600 -0.624 0.000 0.988 219 E CA 0.605 56.775 56.400 -0.384 0.000 0.834 219 E CB -0.005 29.372 29.700 -0.539 0.000 0.772 219 E HN 0.769 nan 8.360 nan 0.000 0.479 220 Y N -0.089 120.245 120.300 0.056 0.000 2.658 220 Y HA 0.206 4.756 4.550 0.001 0.000 0.362 220 Y C -1.930 174.006 175.900 0.060 0.000 1.017 220 Y CA -2.011 56.126 58.100 0.062 0.000 1.134 220 Y CB 1.033 39.548 38.460 0.091 0.000 1.144 220 Y HN 0.036 nan 8.280 nan 0.000 0.655 221 P HA 0.036 nan 4.420 nan 0.000 0.220 221 P C 1.080 178.426 177.300 0.076 0.000 1.154 221 P CA 0.711 63.860 63.100 0.082 0.000 0.830 221 P CB 0.567 32.289 31.700 0.038 0.000 0.803 222 G N 0.484 109.326 108.800 0.071 0.000 2.664 222 G HA2 -0.026 3.935 3.960 0.002 0.000 0.242 222 G HA3 -0.026 3.935 3.960 0.002 0.000 0.242 222 G C 0.558 175.493 174.900 0.059 0.000 1.225 222 G CA -0.413 44.721 45.100 0.056 0.000 0.849 222 G HN 0.101 nan 8.290 nan 0.000 0.581 223 R N -0.281 120.244 120.500 0.042 0.000 2.335 223 R HA 0.043 4.384 4.340 0.002 0.000 0.223 223 R C 1.002 177.322 176.300 0.032 0.000 0.940 223 R CA 0.414 56.535 56.100 0.035 0.000 1.086 223 R CB 0.201 30.516 30.300 0.025 0.000 1.073 223 R HN 0.635 nan 8.270 nan 0.000 0.504 224 E N -1.274 118.950 120.200 0.040 0.000 2.340 224 E HA 0.024 4.375 4.350 0.002 0.000 0.198 224 E C 0.711 177.342 176.600 0.052 0.000 0.961 224 E CA 0.515 56.938 56.400 0.038 0.000 0.905 224 E CB -0.169 29.553 29.700 0.035 0.000 0.884 224 E HN 0.280 nan 8.360 nan 0.000 0.491 225 N N 0.730 119.477 118.700 0.078 0.000 2.521 225 N HA -0.019 4.722 4.740 0.002 0.000 0.188 225 N C 1.026 176.587 175.510 0.085 0.000 1.146 225 N CA -0.116 53.006 53.050 0.119 0.000 0.893 225 N CB 0.108 38.717 38.487 0.202 0.000 0.975 225 N HN -0.008 nan 8.380 nan 0.000 0.451 226 L N 1.579 122.834 121.223 0.054 0.000 2.017 226 L HA -0.095 4.246 4.340 0.002 0.000 0.208 226 L C 2.256 179.125 176.870 -0.003 0.000 1.073 226 L CA 1.551 56.409 54.840 0.029 0.000 0.745 226 L CB -0.914 41.157 42.059 0.020 0.000 0.894 226 L HN 0.091 nan 8.230 nan 0.000 0.432 227 A N -1.601 121.215 122.820 -0.007 0.000 1.897 227 A HA -0.072 4.249 4.320 0.002 0.000 0.215 227 A C 2.229 179.786 177.584 -0.045 0.000 1.181 227 A CA 1.454 53.476 52.037 -0.026 0.000 0.620 227 A CB -0.900 18.090 19.000 -0.017 0.000 0.821 227 A HN 0.261 nan 8.150 nan 0.000 0.443 228 V N 0.961 120.855 119.914 -0.033 0.000 2.469 228 V HA -0.278 3.842 4.120 0.002 0.000 0.251 228 V C 2.595 178.572 176.094 -0.195 0.000 1.064 228 V CA 2.375 64.636 62.300 -0.066 0.000 1.066 228 V CB -0.960 30.868 31.823 0.008 0.000 0.667 228 V HN 0.842 nan 8.190 nan 0.000 0.461 229 R N -0.619 119.776 120.500 -0.175 0.000 2.290 229 R HA 0.031 4.372 4.340 0.002 0.000 0.197 229 R C 1.978 178.181 176.300 -0.162 0.000 0.913 229 R CA 0.418 56.366 56.100 -0.254 0.000 1.040 229 R CB -0.178 30.085 30.300 -0.062 0.000 0.992 229 R HN 0.340 nan 8.270 nan 0.000 0.500 230 Q N 1.599 121.327 119.800 -0.121 0.000 1.994 230 Q HA -0.142 4.199 4.340 0.002 0.000 0.198 230 Q C 1.973 177.897 176.000 -0.126 0.000 0.976 230 Q CA 2.081 57.812 55.803 -0.121 0.000 0.828 230 Q CB -0.258 28.431 28.738 -0.083 0.000 0.894 230 Q HN 0.518 nan 8.270 nan 0.000 0.432 231 Q N -0.166 119.572 119.800 -0.103 0.000 2.268 231 Q HA -0.245 4.096 4.340 0.002 0.000 0.210 231 Q C 1.690 177.641 176.000 -0.083 0.000 0.988 231 Q CA 1.909 57.660 55.803 -0.086 0.000 0.883 231 Q CB -0.039 28.657 28.738 -0.071 0.000 0.911 231 Q HN 0.173 nan 8.270 nan 0.000 0.430 232 K N -0.774 119.560 120.400 -0.109 0.000 2.137 232 K HA -0.069 4.252 4.320 0.002 0.000 0.202 232 K C 1.722 178.282 176.600 -0.067 0.000 1.052 232 K CA 0.632 56.889 56.287 -0.050 0.000 0.961 232 K CB 0.033 32.491 32.500 -0.070 0.000 0.741 232 K HN 0.210 nan 8.250 nan 0.000 0.452 233 L N 1.021 122.083 121.223 -0.269 0.000 2.270 233 L HA 0.051 4.392 4.340 0.002 0.000 0.210 233 L C 1.171 177.913 176.870 -0.213 0.000 1.104 233 L CA 1.350 55.882 54.840 -0.514 0.000 0.804 233 L CB -0.294 41.361 42.059 -0.674 0.000 0.937 233 L HN 0.158 nan 8.230 nan 0.000 0.450 234 N N -0.037 118.585 118.700 -0.130 0.000 2.173 234 N HA -0.169 4.572 4.740 0.002 0.000 0.184 234 N C 1.715 177.218 175.510 -0.011 0.000 1.025 234 N CA 1.037 54.045 53.050 -0.069 0.000 0.852 234 N CB -0.312 38.128 38.487 -0.078 0.000 0.998 234 N HN 0.329 nan 8.380 nan 0.000 0.427 235 K N 0.721 121.117 120.400 -0.007 0.000 2.077 235 K HA -0.244 4.077 4.320 0.002 0.000 0.213 235 K C 1.939 178.608 176.600 0.116 0.000 1.051 235 K CA 1.452 57.764 56.287 0.042 0.000 0.929 235 K CB -0.310 32.214 32.500 0.040 0.000 0.715 235 K HN 0.381 nan 8.250 nan 0.000 0.451 236 H N -0.334 118.740 119.070 0.007 0.000 2.389 236 H HA -0.092 4.465 4.556 0.002 0.000 0.299 236 H C 1.883 177.219 175.328 0.014 0.000 1.081 236 H CA 1.256 57.322 56.048 0.031 0.000 1.345 236 H CB 0.332 30.130 29.762 0.059 0.000 1.393 236 H HN 0.114 nan 8.280 nan 0.000 0.520 237 L N 0.021 121.241 121.223 -0.006 0.000 2.240 237 L HA -0.082 4.259 4.340 0.002 0.000 0.211 237 L C 2.358 179.214 176.870 -0.024 0.000 1.106 237 L CA 1.222 56.027 54.840 -0.059 0.000 0.793 237 L CB -1.161 40.879 42.059 -0.032 0.000 0.927 237 L HN 0.339 nan 8.230 nan 0.000 0.446 238 H N -0.265 118.761 119.070 -0.073 0.000 2.293 238 H HA -0.150 4.407 4.556 0.002 0.000 0.300 238 H C 2.253 177.542 175.328 -0.064 0.000 1.082 238 H CA 1.925 57.939 56.048 -0.056 0.000 1.308 238 H CB 0.175 29.915 29.762 -0.037 0.000 1.375 238 H HN 0.311 nan 8.280 nan 0.000 0.495 239 Q N -0.536 119.260 119.800 -0.007 0.000 2.047 239 Q HA -0.208 4.133 4.340 0.002 0.000 0.211 239 Q C 2.245 178.159 176.000 -0.144 0.000 1.005 239 Q CA 1.747 57.499 55.803 -0.086 0.000 0.866 239 Q CB -0.199 28.482 28.738 -0.096 0.000 0.938 239 Q HN 0.378 nan 8.270 nan 0.000 0.414 240 L N 0.025 121.138 121.223 -0.184 0.000 1.989 240 L HA -0.192 4.149 4.340 0.002 0.000 0.211 240 L C 2.433 179.228 176.870 -0.126 0.000 1.071 240 L CA 1.938 56.678 54.840 -0.166 0.000 0.749 240 L CB -1.717 40.235 42.059 -0.178 0.000 0.890 240 L HN 0.313 nan 8.230 nan 0.000 0.431 241 T N -0.569 113.903 114.554 -0.137 0.000 2.699 241 T HA -0.191 4.160 4.350 0.002 0.000 0.268 241 T C 2.034 176.646 174.700 -0.147 0.000 1.036 241 T CA 1.210 63.229 62.100 -0.135 0.000 1.147 241 T CB 0.021 68.803 68.868 -0.144 0.000 0.862 241 T HN 0.151 nan 8.240 nan 0.000 0.446 242 R N 0.763 121.142 120.500 -0.202 0.000 2.092 242 R HA 0.172 4.513 4.340 0.002 0.000 0.231 242 R C 2.457 178.747 176.300 -0.016 0.000 1.119 242 R CA 0.677 56.687 56.100 -0.151 0.000 0.970 242 R CB -1.267 28.917 30.300 -0.194 0.000 0.864 242 R HN 0.407 nan 8.270 nan 0.000 0.440 243 L N 0.232 121.456 121.223 0.002 0.000 1.990 243 L HA -0.224 4.117 4.340 0.002 0.000 0.213 243 L C 2.438 179.376 176.870 0.113 0.000 1.072 243 L CA 1.689 56.586 54.840 0.095 0.000 0.755 243 L CB -0.630 41.404 42.059 -0.041 0.000 0.889 243 L HN 0.186 nan 8.230 nan 0.000 0.432 244 A N -0.197 122.631 122.820 0.013 0.000 1.865 244 A HA -0.258 4.063 4.320 0.002 0.000 0.217 244 A C 2.094 179.682 177.584 0.007 0.000 1.191 244 A CA 2.023 54.063 52.037 0.005 0.000 0.623 244 A CB -0.534 18.448 19.000 -0.030 0.000 0.826 244 A HN 0.501 nan 8.150 nan 0.000 0.444 245 E N -0.605 119.580 120.200 -0.025 0.000 2.028 245 E HA -0.092 4.259 4.350 0.002 0.000 0.191 245 E C 1.895 178.454 176.600 -0.068 0.000 0.988 245 E CA 1.312 57.682 56.400 -0.050 0.000 0.799 245 E CB -0.256 29.400 29.700 -0.073 0.000 0.755 245 E HN 0.356 nan 8.360 nan 0.000 0.447 246 V N 0.206 120.071 119.914 -0.082 0.000 2.970 246 V HA -0.171 3.950 4.120 0.002 0.000 0.260 246 V C 0.838 176.658 176.094 -0.457 0.000 1.100 246 V CA 1.391 63.543 62.300 -0.245 0.000 1.122 246 V CB -0.376 31.289 31.823 -0.264 0.000 0.721 246 V HN 0.292 nan 8.190 nan 0.000 0.483 247 Y N -1.221 119.049 120.300 -0.049 0.000 2.641 247 Y HA 0.355 4.906 4.550 0.001 0.000 0.248 247 Y C 0.693 176.572 175.900 -0.035 0.000 1.170 247 Y CA -0.765 57.311 58.100 -0.041 0.000 1.201 247 Y CB 0.309 38.742 38.460 -0.045 0.000 1.232 247 Y HN 0.263 nan 8.280 nan 0.000 0.537 248 D N 1.703 122.134 120.400 0.051 0.000 2.812 248 D HA -0.208 4.433 4.640 0.002 0.000 0.237 248 D C -0.870 175.456 176.300 0.044 0.000 1.162 248 D CA 0.770 54.786 54.000 0.026 0.000 0.740 248 D CB -1.049 39.757 40.800 0.009 0.000 1.000 248 D HN 0.406 nan 8.370 nan 0.000 0.416 249 I N -0.188 120.407 120.570 0.042 0.000 2.647 249 I HA 0.617 4.788 4.170 0.002 0.000 0.295 249 I C 0.566 176.689 176.117 0.011 0.000 1.078 249 I CA -1.320 59.997 61.300 0.029 0.000 1.048 249 I CB 2.015 40.032 38.000 0.027 0.000 1.239 249 I HN 0.226 nan 8.210 nan 0.000 0.421 250 A N 5.221 128.048 122.820 0.011 0.000 2.366 250 A HA 0.622 4.943 4.320 0.002 0.000 0.272 250 A C -0.447 177.134 177.584 -0.004 0.000 1.135 250 A CA -0.243 51.797 52.037 0.006 0.000 0.804 250 A CB 0.525 19.537 19.000 0.020 0.000 1.064 250 A HN 0.450 nan 8.150 nan 0.000 0.499 251 V N 4.304 124.207 119.914 -0.018 0.000 2.495 251 V HA 0.443 4.564 4.120 0.002 0.000 0.298 251 V C -0.199 175.880 176.094 -0.026 0.000 1.031 251 V CA -0.212 62.069 62.300 -0.032 0.000 0.871 251 V CB 1.402 33.194 31.823 -0.051 0.000 0.988 251 V HN 0.749 nan 8.190 nan 0.000 0.432 252 I N 6.059 126.620 120.570 -0.015 0.000 2.509 252 I HA 0.605 4.776 4.170 0.002 0.000 0.293 252 I C -0.483 175.636 176.117 0.003 0.000 1.020 252 I CA -0.650 60.657 61.300 0.012 0.000 1.088 252 I CB 1.959 40.014 38.000 0.091 0.000 1.267 252 I HN 0.602 nan 8.210 nan 0.000 0.430 253 I N 2.299 122.881 120.570 0.020 0.000 2.785 253 I HA 0.793 4.964 4.170 0.002 0.000 0.302 253 I C -0.344 175.836 176.117 0.106 0.000 1.069 253 I CA -0.315 61.010 61.300 0.042 0.000 1.045 253 I CB 2.416 40.431 38.000 0.025 0.000 1.236 253 I HN 0.594 nan 8.210 nan 0.000 0.429 254 T N 0.879 115.509 114.554 0.127 0.000 2.907 254 T HA 0.537 4.888 4.350 0.002 0.000 0.290 254 T C -0.760 174.044 174.700 0.173 0.000 1.066 254 T CA -0.876 61.334 62.100 0.184 0.000 1.012 254 T CB 1.985 70.962 68.868 0.182 0.000 1.184 254 T HN 0.830 nan 8.240 nan 0.000 0.522 255 N N 0.345 119.174 118.700 0.215 0.000 2.371 255 N HA 0.223 4.964 4.740 0.002 0.000 0.280 255 N C -1.544 174.100 175.510 0.223 0.000 1.084 255 N CA -0.423 52.746 53.050 0.197 0.000 0.892 255 N CB 3.156 41.746 38.487 0.172 0.000 1.653 255 N HN 0.729 nan 8.380 nan 0.000 0.480 256 Q N 1.331 121.237 119.800 0.177 0.000 2.193 256 Q HA 0.703 5.044 4.340 0.002 0.000 0.246 256 Q C -0.669 175.431 176.000 0.167 0.000 0.959 256 Q CA -0.678 55.232 55.803 0.179 0.000 0.904 256 Q CB 1.638 30.477 28.738 0.168 0.000 1.238 256 Q HN 0.448 nan 8.270 nan 0.000 0.469 281 P HA 0.807 nan 4.420 nan 0.000 0.196 281 P C 1.015 178.301 177.300 -0.023 0.000 1.166 281 P CA 1.822 64.911 63.100 -0.018 0.000 0.854 281 P CB 0.314 31.999 31.700 -0.026 0.000 0.701 282 G N -0.891 107.899 108.800 -0.017 0.000 2.492 282 G HA2 0.238 4.199 3.960 0.002 0.000 0.065 282 G HA3 0.238 4.199 3.960 0.002 0.000 0.065 282 G C -1.367 173.539 174.900 0.009 0.000 0.956 282 G CA -0.481 44.614 45.100 -0.008 0.000 1.223 282 G HN 0.230 nan 8.290 nan 0.000 0.511 283 I N 1.416 121.980 120.570 -0.010 0.000 2.392 283 I HA 0.610 4.781 4.170 0.002 0.000 0.295 283 I C -0.042 176.032 176.117 -0.071 0.000 0.985 283 I CA -0.545 60.740 61.300 -0.026 0.000 1.221 283 I CB 1.841 39.817 38.000 -0.039 0.000 1.366 283 I HN 0.220 nan 8.210 nan 0.000 0.467 284 R N 6.386 126.869 120.500 -0.027 0.000 2.476 284 R HA 0.680 5.021 4.340 0.002 0.000 0.305 284 R C -1.332 175.009 176.300 0.069 0.000 0.965 284 R CA -0.588 55.541 56.100 0.048 0.000 0.867 284 R CB 2.027 32.408 30.300 0.135 0.000 1.176 284 R HN 0.514 nan 8.270 nan 0.000 0.447 285 I N 2.952 123.523 120.570 0.002 0.000 2.436 285 I HA 0.177 4.348 4.170 0.002 0.000 0.289 285 I C -0.012 175.956 176.117 -0.249 0.000 1.010 285 I CA -0.723 60.552 61.300 -0.041 0.000 1.098 285 I CB 2.139 40.125 38.000 -0.023 0.000 1.266 285 I HN 0.547 nan 8.210 nan 0.000 0.434 286 Q N 6.953 126.474 119.800 -0.465 0.000 2.221 286 Q HA 0.761 5.102 4.340 0.002 0.000 0.242 286 Q C -1.590 174.211 176.000 -0.331 0.000 0.940 286 Q CA -0.708 54.531 55.803 -0.940 0.000 0.896 286 Q CB 2.035 30.316 28.738 -0.761 0.000 1.226 286 Q HN 0.599 nan 8.270 nan 0.000 0.463 287 L N 2.052 123.107 121.223 -0.279 0.000 2.415 287 L HA 0.483 4.824 4.340 0.002 0.000 0.268 287 L C -0.679 176.155 176.870 -0.059 0.000 0.984 287 L CA -0.969 53.833 54.840 -0.063 0.000 0.853 287 L CB 1.696 43.765 42.059 0.017 0.000 1.215 287 L HN 0.617 nan 8.230 nan 0.000 0.419 288 K N 2.819 123.192 120.400 -0.045 0.000 2.143 288 K HA 0.376 4.697 4.320 0.002 0.000 0.272 288 K C -0.325 176.235 176.600 -0.067 0.000 1.001 288 K CA -0.689 55.574 56.287 -0.040 0.000 0.915 288 K CB 1.983 34.465 32.500 -0.030 0.000 1.047 288 K HN 0.400 nan 8.250 nan 0.000 0.458 289 K N 1.093 121.462 120.400 -0.051 0.000 2.368 289 K HA 0.070 4.391 4.320 0.002 0.000 0.282 289 K C 0.334 176.892 176.600 -0.070 0.000 1.035 289 K CA 0.230 56.476 56.287 -0.068 0.000 0.973 289 K CB 0.809 33.291 32.500 -0.031 0.000 0.957 289 K HN 0.460 nan 8.250 nan 0.000 0.474 290 S N 1.705 117.345 115.700 -0.100 0.000 2.837 290 S HA 0.313 4.784 4.470 0.002 0.000 0.314 290 S C -0.735 173.819 174.600 -0.076 0.000 1.098 290 S CA -0.913 57.238 58.200 -0.083 0.000 0.903 290 S CB 0.949 64.091 63.200 -0.097 0.000 1.310 290 S HN 0.639 nan 8.310 nan 0.000 0.581 291 R N 0.800 121.262 120.500 -0.064 0.000 2.543 291 R HA 0.326 4.667 4.340 0.002 0.000 0.348 291 R C 1.045 177.310 176.300 -0.059 0.000 0.981 291 R CA 1.308 57.377 56.100 -0.051 0.000 1.019 291 R CB -1.214 29.061 30.300 -0.042 0.000 0.944 291 R HN 0.897 nan 8.270 nan 0.000 0.425 292 G N 4.091 112.860 108.800 -0.052 0.000 2.552 292 G HA2 -0.434 3.527 3.960 0.002 0.000 0.267 292 G HA3 -0.434 3.527 3.960 0.002 0.000 0.267 292 G C 0.423 175.282 174.900 -0.068 0.000 1.174 292 G CA 0.287 45.357 45.100 -0.051 0.000 0.955 292 G HN 0.736 nan 8.290 nan 0.000 0.546 293 N N 2.103 120.758 118.700 -0.076 0.000 2.461 293 N HA 0.024 4.765 4.740 0.002 0.000 0.188 293 N C 0.985 176.401 175.510 -0.156 0.000 1.134 293 N CA 1.256 54.248 53.050 -0.096 0.000 0.878 293 N CB -0.245 38.197 38.487 -0.075 0.000 0.972 293 N HN 1.100 nan 8.380 nan 0.000 0.456 294 R N -0.214 120.186 120.500 -0.167 0.000 2.428 294 R HA 0.523 4.864 4.340 0.002 0.000 0.294 294 R C -0.617 175.487 176.300 -0.328 0.000 1.000 294 R CA -0.783 55.170 56.100 -0.245 0.000 0.960 294 R CB 1.191 31.393 30.300 -0.164 0.000 1.076 294 R HN -0.183 nan 8.270 nan 0.000 0.475 295 R N 2.580 122.729 120.500 -0.585 0.000 2.686 295 R HA 0.425 4.766 4.340 0.002 0.000 0.286 295 R C -0.882 175.132 176.300 -0.476 0.000 0.969 295 R CA -1.250 54.469 56.100 -0.635 0.000 0.898 295 R CB 1.753 31.395 30.300 -1.097 0.000 1.183 295 R HN 0.570 nan 8.270 nan 0.000 0.456 296 I N 1.608 122.065 120.570 -0.189 0.000 2.321 296 I HA 0.305 4.476 4.170 0.002 0.000 0.291 296 I C 0.057 176.224 176.117 0.085 0.000 0.998 296 I CA -0.122 61.162 61.300 -0.026 0.000 1.227 296 I CB 1.651 39.637 38.000 -0.024 0.000 1.368 296 I HN 0.621 nan 8.210 nan 0.000 0.466 297 A N 7.586 130.539 122.820 0.221 0.000 2.253 297 A HA 0.670 4.991 4.320 0.002 0.000 0.316 297 A C 0.015 177.657 177.584 0.095 0.000 1.327 297 A CA -0.609 51.547 52.037 0.198 0.000 0.917 297 A CB 0.265 19.414 19.000 0.249 0.000 1.162 297 A HN 0.702 nan 8.150 nan 0.000 0.535 298 R N 2.591 123.115 120.500 0.040 0.000 2.532 298 R HA 0.604 4.945 4.340 0.002 0.000 0.295 298 R C -1.236 175.072 176.300 0.013 0.000 0.968 298 R CA -0.421 55.692 56.100 0.023 0.000 0.916 298 R CB 1.642 31.949 30.300 0.012 0.000 1.124 298 R HN 0.519 nan 8.270 nan 0.000 0.463 299 V N 5.479 125.403 119.914 0.015 0.000 2.509 299 V HA 0.194 4.315 4.120 0.002 0.000 0.284 299 V C 0.351 176.461 176.094 0.027 0.000 1.047 299 V CA 0.005 62.310 62.300 0.010 0.000 0.952 299 V CB 1.686 33.500 31.823 -0.015 0.000 0.988 299 V HN 0.800 nan 8.190 nan 0.000 0.469 300 V N 4.499 124.447 119.914 0.056 0.000 2.911 300 V HA 0.303 4.424 4.120 0.002 0.000 0.237 300 V C 0.348 176.476 176.094 0.056 0.000 1.156 300 V CA 0.772 63.123 62.300 0.085 0.000 1.180 300 V CB 0.318 32.250 31.823 0.183 0.000 0.932 300 V HN 0.948 nan 8.190 nan 0.000 0.483 301 D N 0.074 120.504 120.400 0.050 0.000 2.476 301 D HA 0.634 5.275 4.640 0.002 0.000 0.251 301 D C -0.685 175.620 176.300 0.008 0.000 1.291 301 D CA 0.237 54.253 54.000 0.027 0.000 0.939 301 D CB 1.458 42.276 40.800 0.029 0.000 1.221 301 D HN 0.386 nan 8.370 nan 0.000 0.567 302 A N 4.665 127.480 122.820 -0.008 0.000 2.480 302 A HA 0.332 4.653 4.320 0.002 0.000 0.302 302 A C -2.341 175.218 177.584 -0.042 0.000 1.151 302 A CA -0.816 51.207 52.037 -0.024 0.000 0.907 302 A CB 0.981 19.904 19.000 -0.127 0.000 1.487 302 A HN 0.418 nan 8.150 nan 0.000 0.396 303 P HA -0.144 nan 4.420 nan 0.000 0.226 303 P C 0.726 178.063 177.300 0.062 0.000 1.153 303 P CA 1.276 64.404 63.100 0.046 0.000 0.777 303 P CB -0.196 31.542 31.700 0.064 0.000 0.794 304 H N -1.352 117.714 119.070 -0.006 0.000 2.538 304 H HA 0.375 4.932 4.556 0.001 0.000 0.286 304 H C -0.014 175.312 175.328 -0.004 0.000 1.035 304 H CA -0.340 55.705 56.048 -0.006 0.000 1.169 304 H CB -0.600 29.157 29.762 -0.008 0.000 1.417 304 H HN 0.131 nan 8.280 nan 0.000 0.567 305 L N 1.418 122.437 121.223 -0.340 0.000 2.371 305 L HA 0.444 4.785 4.340 0.002 0.000 0.262 305 L C -2.453 174.340 176.870 -0.128 0.000 1.006 305 L CA -2.317 52.351 54.840 -0.288 0.000 0.818 305 L CB 2.622 44.456 42.059 -0.374 0.000 1.354 305 L HN 0.031 nan 8.230 nan 0.000 0.415 306 P HA 0.116 nan 4.420 nan 0.000 0.274 306 P C -0.293 176.985 177.300 -0.036 0.000 1.231 306 P CA -0.407 62.667 63.100 -0.043 0.000 0.790 306 P CB 0.529 32.212 31.700 -0.028 0.000 0.951 307 E N 0.483 120.671 120.200 -0.020 0.000 2.511 307 E HA 0.066 4.417 4.350 0.002 0.000 0.196 307 E C 1.197 177.795 176.600 -0.003 0.000 1.066 307 E CA 0.138 56.531 56.400 -0.011 0.000 0.871 307 E CB -0.674 29.024 29.700 -0.003 0.000 0.863 307 E HN 0.547 nan 8.360 nan 0.000 0.520 308 G N 1.892 110.689 108.800 -0.004 0.000 2.651 308 G HA2 0.214 4.175 3.960 0.002 0.000 0.260 308 G HA3 0.214 4.175 3.960 0.002 0.000 0.260 308 G C -0.099 174.809 174.900 0.012 0.000 1.216 308 G CA -0.444 44.659 45.100 0.005 0.000 0.913 308 G HN 0.181 nan 8.290 nan 0.000 0.535 309 E N -2.070 118.141 120.200 0.019 0.000 2.299 309 E HA 0.698 5.049 4.350 0.002 0.000 0.265 309 E C -1.481 175.142 176.600 0.038 0.000 0.911 309 E CA -0.986 55.432 56.400 0.030 0.000 0.789 309 E CB 2.504 32.220 29.700 0.027 0.000 1.246 309 E HN 0.440 nan 8.360 nan 0.000 0.427 310 V N 1.549 121.499 119.914 0.061 0.000 3.147 310 V HA 0.435 4.556 4.120 0.002 0.000 0.306 310 V C -1.460 174.700 176.094 0.111 0.000 1.209 310 V CA -0.841 61.502 62.300 0.072 0.000 1.023 310 V CB 2.328 34.194 31.823 0.071 0.000 1.059 310 V HN 0.628 nan 8.190 nan 0.000 0.435 311 V N 5.746 125.713 119.914 0.089 0.000 2.472 311 V HA 0.729 4.850 4.120 0.002 0.000 0.290 311 V C -0.429 175.759 176.094 0.156 0.000 1.037 311 V CA -0.103 62.238 62.300 0.069 0.000 0.908 311 V CB 1.247 33.063 31.823 -0.011 0.000 0.985 311 V HN 0.841 nan 8.190 nan 0.000 0.454 312 F N 4.923 124.854 119.950 -0.031 0.000 2.782 312 F HA 1.022 5.550 4.527 0.001 0.000 0.366 312 F C -0.280 175.496 175.800 -0.040 0.000 1.171 312 F CA -0.724 57.255 58.000 -0.035 0.000 1.064 312 F CB 1.497 40.470 39.000 -0.045 0.000 1.449 312 F HN 0.650 nan 8.300 nan 0.000 0.520 313 A N 0.806 123.631 122.820 0.008 0.000 2.498 313 A HA 0.766 5.087 4.320 0.002 0.000 0.298 313 A C -1.814 175.774 177.584 0.007 0.000 1.075 313 A CA -0.899 51.070 52.037 -0.113 0.000 0.714 313 A CB 1.518 20.491 19.000 -0.044 0.000 1.299 313 A HN 0.808 nan 8.150 nan 0.000 0.407 314 L N 1.965 123.147 121.223 -0.068 0.000 2.287 314 L HA 0.680 5.020 4.340 0.002 0.000 0.287 314 L C 0.541 177.392 176.870 -0.031 0.000 1.022 314 L CA -0.359 54.470 54.840 -0.019 0.000 0.814 314 L CB 1.716 43.743 42.059 -0.054 0.000 1.217 314 L HN 0.940 nan 8.230 nan 0.000 0.420 315 T N -2.227 112.317 114.554 -0.017 0.000 2.864 315 T HA 0.334 4.685 4.350 0.002 0.000 0.289 315 T C 0.730 175.408 174.700 -0.035 0.000 1.082 315 T CA -0.633 61.452 62.100 -0.025 0.000 1.009 315 T CB 1.948 70.808 68.868 -0.013 0.000 1.234 315 T HN 0.503 nan 8.240 nan 0.000 0.526 316 E N 0.351 120.528 120.200 -0.038 0.000 2.114 316 E HA -0.148 4.203 4.350 0.002 0.000 0.199 316 E C 1.817 178.393 176.600 -0.040 0.000 1.008 316 E CA 1.875 58.248 56.400 -0.045 0.000 0.810 316 E CB -0.206 29.471 29.700 -0.038 0.000 0.739 316 E HN 0.764 nan 8.360 nan 0.000 0.456 317 E N -0.998 119.188 120.200 -0.024 0.000 2.204 317 E HA 0.106 4.457 4.350 0.002 0.000 0.194 317 E C 0.791 177.385 176.600 -0.011 0.000 0.989 317 E CA 0.905 57.297 56.400 -0.014 0.000 0.824 317 E CB 0.168 29.865 29.700 -0.004 0.000 0.756 317 E HN 0.323 nan 8.360 nan 0.000 0.477 318 G N -0.771 108.022 108.800 -0.012 0.000 2.298 318 G HA2 -0.123 3.838 3.960 0.002 0.000 0.309 318 G HA3 -0.123 3.838 3.960 0.002 0.000 0.309 318 G C -1.077 173.834 174.900 0.018 0.000 1.279 318 G CA -0.758 44.339 45.100 -0.004 0.000 1.042 318 G HN 0.010 nan 8.290 nan 0.000 0.480 319 I N 1.799 122.386 120.570 0.029 0.000 2.683 319 I HA 0.406 4.577 4.170 0.002 0.000 0.286 319 I C 0.985 177.137 176.117 0.058 0.000 1.175 319 I CA 0.645 61.985 61.300 0.067 0.000 1.429 319 I CB 0.411 38.405 38.000 -0.011 0.000 1.371 319 I HN 0.546 nan 8.210 nan 0.000 0.569 320 R N 3.985 124.547 120.500 0.103 0.000 2.870 320 R HA 0.441 4.782 4.340 0.002 0.000 0.262 320 R C -1.105 175.263 176.300 0.113 0.000 1.112 320 R CA -0.996 55.148 56.100 0.073 0.000 0.976 320 R CB 0.700 31.025 30.300 0.043 0.000 1.261 320 R HN 0.444 nan 8.270 nan 0.000 0.453 321 D N 0.150 120.595 120.400 0.075 0.000 2.383 321 D HA 0.444 5.085 4.640 0.002 0.000 0.248 321 D C -0.182 176.148 176.300 0.050 0.000 1.170 321 D CA -0.117 53.930 54.000 0.079 0.000 0.977 321 D CB 1.230 42.060 40.800 0.050 0.000 1.120 321 D HN 0.475 nan 8.370 nan 0.000 0.481 322 A N 0.790 123.633 122.820 0.037 0.000 2.252 322 A HA 0.396 4.717 4.320 0.002 0.000 0.305 322 A C 0.146 177.730 177.584 -0.000 0.000 1.097 322 A CA -0.369 51.669 52.037 0.002 0.000 0.849 322 A CB 0.564 19.553 19.000 -0.018 0.000 1.142 322 A HN 0.402 nan 8.150 nan 0.000 0.499 323 E N 0.041 120.235 120.200 -0.011 0.000 2.322 323 E HA 0.548 4.899 4.350 0.002 0.000 0.257 323 E C -0.397 176.197 176.600 -0.009 0.000 1.155 323 E CA 0.109 56.504 56.400 -0.009 0.000 0.936 323 E CB 0.322 30.014 29.700 -0.013 0.000 1.130 323 E HN 0.645 nan 8.360 nan 0.000 0.465 324 E N 0.000 120.196 120.200 -0.007 0.000 2.725 324 E HA 0.000 4.351 4.350 0.002 0.000 0.291 324 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 324 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 324 E HN 0.000 nan 8.360 nan 0.000 0.440