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 1g6c_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV AAHTMSEVKQ AEEDGADYVG LGPIYPTETK DATA SEQUENCE KDTRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTGR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.338 175.328 0.017 0.000 0.993 10 H CA 0.000 56.058 56.048 0.017 0.000 1.023 10 H CB 0.000 29.778 29.762 0.027 0.000 1.292 11 G N 1.019 109.872 108.800 0.088 0.000 2.702 11 G HA2 0.521 4.482 3.960 0.003 0.000 0.254 11 G HA3 0.521 4.482 3.960 0.003 0.000 0.254 11 G C 0.275 175.213 174.900 0.064 0.000 1.380 11 G CA -0.918 44.218 45.100 0.060 0.000 1.042 11 G HN 0.390 nan 8.290 nan 0.000 0.557 12 I N 1.191 121.786 120.570 0.042 0.000 2.587 12 I HA 0.085 4.256 4.170 0.003 0.000 0.284 12 I C 0.671 176.810 176.117 0.037 0.000 1.134 12 I CA 0.188 61.511 61.300 0.038 0.000 1.410 12 I CB 0.383 38.398 38.000 0.025 0.000 1.392 12 I HN 0.188 nan 8.210 nan 0.000 0.545 13 R N 6.779 127.305 120.500 0.043 0.000 2.340 13 R HA 0.263 4.605 4.340 0.003 0.000 0.300 13 R C 0.283 176.600 176.300 0.027 0.000 1.069 13 R CA -0.396 55.727 56.100 0.039 0.000 0.984 13 R CB 1.027 31.355 30.300 0.047 0.000 1.003 13 R HN 0.589 nan 8.270 nan 0.000 0.459 14 M N 1.292 120.905 119.600 0.022 0.000 2.346 14 M HA 0.082 4.564 4.480 0.003 0.000 0.280 14 M C -0.010 176.299 176.300 0.015 0.000 1.075 14 M CA 0.289 55.599 55.300 0.016 0.000 0.989 14 M CB 0.215 32.823 32.600 0.012 0.000 1.447 14 M HN 0.654 nan 8.290 nan 0.000 0.511 15 T N -1.840 112.725 114.554 0.019 0.000 2.889 15 T HA 0.576 4.927 4.350 0.003 0.000 0.315 15 T C -0.199 174.514 174.700 0.021 0.000 1.291 15 T CA -0.989 61.121 62.100 0.017 0.000 1.028 15 T CB 2.365 71.242 68.868 0.016 0.000 1.235 15 T HN 0.011 nan 8.240 nan 0.000 0.491 16 R N 1.224 121.735 120.500 0.019 0.000 2.590 16 R HA 0.288 4.630 4.340 0.003 0.000 0.274 16 R C 0.483 176.800 176.300 0.028 0.000 1.061 16 R CA -0.547 55.566 56.100 0.021 0.000 1.081 16 R CB 0.300 30.609 30.300 0.016 0.000 0.984 16 R HN 0.802 nan 8.270 nan 0.000 0.448 17 I N 1.802 122.393 120.570 0.036 0.000 2.813 17 I HA -0.109 4.063 4.170 0.003 0.000 0.287 17 I C 0.630 176.769 176.117 0.037 0.000 1.196 17 I CA 0.407 61.733 61.300 0.043 0.000 1.421 17 I CB 0.689 38.720 38.000 0.052 0.000 1.365 17 I HN 0.699 nan 8.210 nan 0.000 0.591 18 S N 6.876 122.597 115.700 0.034 0.000 2.592 18 S HA 0.272 4.744 4.470 0.003 0.000 0.271 18 S C 1.040 175.658 174.600 0.031 0.000 1.326 18 S CA -0.559 57.658 58.200 0.028 0.000 1.024 18 S CB 1.476 64.691 63.200 0.024 0.000 0.921 18 S HN 0.753 nan 8.310 nan 0.000 0.527 19 R N 0.807 121.324 120.500 0.028 0.000 2.096 19 R HA -0.113 4.229 4.340 0.003 0.000 0.235 19 R C 2.326 178.641 176.300 0.025 0.000 1.127 19 R CA 1.608 57.727 56.100 0.030 0.000 0.968 19 R CB -0.388 29.929 30.300 0.028 0.000 0.861 19 R HN 0.928 nan 8.270 nan 0.000 0.440 20 E N 1.010 121.223 120.200 0.022 0.000 2.051 20 E HA -0.244 4.108 4.350 0.003 0.000 0.192 20 E C 2.027 178.638 176.600 0.018 0.000 0.991 20 E CA 1.277 57.688 56.400 0.018 0.000 0.799 20 E CB -0.023 29.687 29.700 0.017 0.000 0.748 20 E HN 0.223 nan 8.360 nan 0.000 0.449 21 M N -0.126 119.488 119.600 0.023 0.000 2.132 21 M HA -0.159 4.322 4.480 0.003 0.000 0.263 21 M C 2.309 178.618 176.300 0.014 0.000 1.065 21 M CA 1.333 56.650 55.300 0.028 0.000 1.122 21 M CB -0.021 32.607 32.600 0.047 0.000 1.365 21 M HN 0.227 nan 8.290 nan 0.000 0.411 22 M N 0.849 120.456 119.600 0.013 0.000 2.108 22 M HA -0.195 4.286 4.480 0.003 0.000 0.261 22 M C 1.763 178.038 176.300 -0.041 0.000 1.066 22 M CA 1.981 57.275 55.300 -0.010 0.000 1.107 22 M CB -0.297 32.324 32.600 0.035 0.000 1.356 22 M HN 0.131 nan 8.290 nan 0.000 0.406 23 K N -0.425 119.968 120.400 -0.012 0.000 2.147 23 K HA -0.165 4.157 4.320 0.003 0.000 0.205 23 K C 1.896 178.481 176.600 -0.025 0.000 1.049 23 K CA 1.666 57.944 56.287 -0.015 0.000 0.936 23 K CB -0.218 32.287 32.500 0.008 0.000 0.722 23 K HN 0.544 nan 8.250 nan 0.000 0.446 24 E N 0.790 120.980 120.200 -0.017 0.000 2.072 24 E HA -0.122 4.230 4.350 0.003 0.000 0.191 24 E C 1.990 178.566 176.600 -0.039 0.000 0.985 24 E CA 0.758 57.150 56.400 -0.013 0.000 0.801 24 E CB -0.027 29.675 29.700 0.004 0.000 0.750 24 E HN 0.223 nan 8.360 nan 0.000 0.452 25 L N 0.718 121.897 121.223 -0.073 0.000 2.131 25 L HA -0.157 4.185 4.340 0.003 0.000 0.210 25 L C 2.257 178.996 176.870 -0.218 0.000 1.092 25 L CA 0.722 55.478 54.840 -0.140 0.000 0.759 25 L CB -0.257 41.688 42.059 -0.191 0.000 0.903 25 L HN 0.171 nan 8.230 nan 0.000 0.435 26 L N -1.170 119.925 121.223 -0.213 0.000 2.465 26 L HA -0.101 4.241 4.340 0.003 0.000 0.224 26 L C 2.528 179.355 176.870 -0.072 0.000 1.145 26 L CA 0.055 54.767 54.840 -0.214 0.000 0.834 26 L CB -0.450 41.502 42.059 -0.179 0.000 0.944 26 L HN 0.200 nan 8.230 nan 0.000 0.451 27 S N -0.130 115.545 115.700 -0.042 0.000 2.401 27 S HA -0.178 4.294 4.470 0.003 0.000 0.236 27 S C 0.954 175.570 174.600 0.025 0.000 1.058 27 S CA 1.241 59.446 58.200 0.008 0.000 1.151 27 S CB -0.173 63.034 63.200 0.012 0.000 1.049 27 S HN 0.203 nan 8.310 nan 0.000 0.432 28 V N 1.530 121.455 119.914 0.018 0.000 2.327 28 V HA 0.288 4.410 4.120 0.003 0.000 0.272 28 V C -1.320 174.818 176.094 0.073 0.000 1.019 28 V CA -0.654 61.649 62.300 0.006 0.000 0.814 28 V CB 0.905 32.737 31.823 0.016 0.000 1.040 28 V HN 0.430 nan 8.190 nan 0.000 0.440 29 Y N 5.894 126.139 120.300 -0.092 0.000 2.594 29 Y HA 0.487 5.039 4.550 0.003 0.000 0.342 29 Y C -0.537 175.360 175.900 -0.005 0.000 1.010 29 Y CA -2.116 55.940 58.100 -0.074 0.000 1.270 29 Y CB 0.752 39.115 38.460 -0.162 0.000 1.125 29 Y HN 0.539 nan 8.280 nan 0.000 0.513 30 F N 6.827 126.882 119.950 0.175 0.000 2.427 30 F HA 0.516 5.045 4.527 0.003 0.000 0.352 30 F C -0.761 175.047 175.800 0.012 0.000 1.100 30 F CA -1.371 56.675 58.000 0.077 0.000 1.191 30 F CB 0.355 39.462 39.000 0.178 0.000 1.128 30 F HN 0.316 nan 8.300 nan 0.000 0.533 31 I N 7.640 127.845 120.570 -0.608 0.000 2.509 31 I HA 0.489 4.661 4.170 0.003 0.000 0.293 31 I C -0.497 175.105 176.117 -0.858 0.000 1.020 31 I CA -0.634 60.214 61.300 -0.753 0.000 1.088 31 I CB 1.913 39.565 38.000 -0.580 0.000 1.267 31 I HN 0.623 nan 8.210 nan 0.000 0.430 32 M N 3.544 122.747 119.600 -0.660 0.000 2.562 32 M HA 0.597 5.078 4.480 0.003 0.000 0.281 32 M C -1.610 174.586 176.300 -0.173 0.000 1.195 32 M CA -0.361 54.721 55.300 -0.363 0.000 0.888 32 M CB 2.718 35.111 32.600 -0.343 0.000 1.731 32 M HN 0.721 nan 8.290 nan 0.000 0.493 33 G N 0.036 108.793 108.800 -0.072 0.000 2.658 33 G HA2 0.470 4.432 3.960 0.003 0.000 0.292 33 G HA3 0.470 4.432 3.960 0.003 0.000 0.292 33 G C 0.403 175.377 174.900 0.123 0.000 1.320 33 G CA 0.002 45.099 45.100 -0.006 0.000 0.933 33 G HN 0.854 nan 8.290 nan 0.000 0.476 34 S N -0.162 115.616 115.700 0.131 0.000 2.442 34 S HA -0.153 4.318 4.470 0.003 0.000 0.236 34 S C 1.479 176.055 174.600 -0.039 0.000 1.007 34 S CA 1.546 59.702 58.200 -0.073 0.000 0.965 34 S CB -0.257 62.753 63.200 -0.316 0.000 0.773 34 S HN 0.654 nan 8.310 nan 0.000 0.504 35 N N 1.210 119.899 118.700 -0.017 0.000 2.314 35 N HA 0.110 4.852 4.740 0.003 0.000 0.200 35 N C 0.055 175.564 175.510 -0.001 0.000 1.135 35 N CA -0.002 53.039 53.050 -0.015 0.000 0.835 35 N CB -1.028 37.448 38.487 -0.018 0.000 0.989 35 N HN 0.621 nan 8.380 nan 0.000 0.478 36 N N -1.240 117.469 118.700 0.015 0.000 2.205 36 N HA 0.033 4.775 4.740 0.003 0.000 0.201 36 N C -0.551 174.996 175.510 0.061 0.000 1.128 36 N CA 0.035 53.103 53.050 0.030 0.000 0.867 36 N CB 0.789 39.290 38.487 0.023 0.000 0.996 36 N HN 0.107 nan 8.380 nan 0.000 0.503 37 T N -0.458 114.129 114.554 0.055 0.000 2.894 37 T HA 0.186 4.538 4.350 0.003 0.000 0.309 37 T C -0.292 174.429 174.700 0.035 0.000 1.208 37 T CA -0.760 61.379 62.100 0.064 0.000 1.016 37 T CB 1.371 70.300 68.868 0.102 0.000 1.192 37 T HN 0.133 nan 8.240 nan 0.000 0.491 38 K N 1.734 122.153 120.400 0.032 0.000 2.374 38 K HA 0.636 4.958 4.320 0.003 0.000 0.196 38 K C 0.745 177.355 176.600 0.016 0.000 1.023 38 K CA -0.271 56.027 56.287 0.018 0.000 1.103 38 K CB 0.411 32.921 32.500 0.016 0.000 0.848 38 K HN 0.438 nan 8.250 nan 0.000 0.528 39 A N 1.502 124.338 122.820 0.028 0.000 2.336 39 A HA 0.209 4.531 4.320 0.003 0.000 0.291 39 A C -0.974 176.622 177.584 0.020 0.000 1.266 39 A CA -0.502 51.551 52.037 0.027 0.000 0.891 39 A CB 0.264 19.288 19.000 0.039 0.000 1.366 39 A HN 0.354 nan 8.150 nan 0.000 0.507 40 D N -0.646 119.767 120.400 0.022 0.000 2.371 40 D HA 0.335 4.977 4.640 0.003 0.000 0.256 40 D C -1.780 174.544 176.300 0.041 0.000 1.193 40 D CA -1.254 52.754 54.000 0.013 0.000 0.881 40 D CB 0.913 41.724 40.800 0.018 0.000 1.143 40 D HN 0.050 nan 8.370 nan 0.000 0.473 41 P HA -0.230 nan 4.420 nan 0.000 0.214 41 P C 1.426 178.866 177.300 0.234 0.000 1.169 41 P CA 0.786 63.942 63.100 0.094 0.000 0.908 41 P CB 0.172 31.782 31.700 -0.151 0.000 0.791 42 V N -0.795 119.263 119.914 0.239 0.000 2.407 42 V HA -0.241 3.880 4.120 0.003 0.000 0.248 42 V C 2.297 178.474 176.094 0.138 0.000 1.055 42 V CA 2.504 64.950 62.300 0.244 0.000 1.049 42 V CB -1.783 30.168 31.823 0.214 0.000 0.662 42 V HN 0.225 nan 8.190 nan 0.000 0.455 43 T N 0.013 114.629 114.554 0.102 0.000 2.746 43 T HA -0.166 4.186 4.350 0.003 0.000 0.267 43 T C 1.947 176.695 174.700 0.079 0.000 1.039 43 T CA 1.664 63.807 62.100 0.071 0.000 1.142 43 T CB -0.219 68.679 68.868 0.051 0.000 0.866 43 T HN 0.312 nan 8.240 nan 0.000 0.444 44 V N 1.197 121.178 119.914 0.113 0.000 2.343 44 V HA -0.138 3.984 4.120 0.003 0.000 0.247 44 V C 2.658 178.849 176.094 0.162 0.000 1.051 44 V CA 1.230 63.609 62.300 0.131 0.000 1.036 44 V CB -0.707 31.232 31.823 0.192 0.000 0.654 44 V HN 0.317 nan 8.190 nan 0.000 0.451 45 V N -0.279 119.761 119.914 0.211 0.000 2.343 45 V HA -0.333 3.788 4.120 0.003 0.000 0.247 45 V C 2.478 178.608 176.094 0.059 0.000 1.051 45 V CA 2.113 64.517 62.300 0.173 0.000 1.036 45 V CB -0.784 31.021 31.823 -0.030 0.000 0.654 45 V HN 0.591 nan 8.190 nan 0.000 0.451 46 Q N -0.194 119.631 119.800 0.042 0.000 2.096 46 Q HA -0.245 4.096 4.340 0.003 0.000 0.204 46 Q C 2.339 178.346 176.000 0.013 0.000 0.982 46 Q CA 1.635 57.450 55.803 0.020 0.000 0.850 46 Q CB -0.239 28.514 28.738 0.024 0.000 0.901 46 Q HN 0.612 nan 8.270 nan 0.000 0.422 47 K N 0.276 120.683 120.400 0.011 0.000 2.097 47 K HA -0.068 4.254 4.320 0.003 0.000 0.205 47 K C 2.116 178.689 176.600 -0.045 0.000 1.050 47 K CA 1.016 57.297 56.287 -0.011 0.000 0.938 47 K CB -0.122 32.372 32.500 -0.010 0.000 0.718 47 K HN 0.133 nan 8.250 nan 0.000 0.442 48 A N 1.406 124.174 122.820 -0.087 0.000 1.902 48 A HA -0.116 4.205 4.320 0.003 0.000 0.217 48 A C 2.104 179.653 177.584 -0.057 0.000 1.181 48 A CA 1.209 53.134 52.037 -0.187 0.000 0.623 48 A CB -0.575 18.133 19.000 -0.487 0.000 0.818 48 A HN 0.139 nan 8.150 nan 0.000 0.443 49 L N -0.732 120.495 121.223 0.006 0.000 2.056 49 L HA -0.158 4.184 4.340 0.003 0.000 0.207 49 L C 2.608 179.489 176.870 0.019 0.000 1.078 49 L CA 1.806 56.667 54.840 0.035 0.000 0.749 49 L CB -0.393 41.690 42.059 0.039 0.000 0.901 49 L HN 0.442 nan 8.230 nan 0.000 0.433 50 K N 0.386 120.789 120.400 0.006 0.000 2.097 50 K HA -0.143 4.179 4.320 0.003 0.000 0.206 50 K C 2.032 178.633 176.600 0.002 0.000 1.049 50 K CA 1.393 57.682 56.287 0.005 0.000 0.933 50 K CB -0.258 32.243 32.500 0.001 0.000 0.717 50 K HN 0.324 nan 8.250 nan 0.000 0.442 51 G N -0.620 108.177 108.800 -0.006 0.000 2.422 51 G HA2 -0.061 3.901 3.960 0.003 0.000 0.218 51 G HA3 -0.061 3.901 3.960 0.003 0.000 0.218 51 G C 0.933 175.839 174.900 0.011 0.000 1.140 51 G CA 0.915 46.013 45.100 -0.003 0.000 0.775 51 G HN 0.553 nan 8.290 nan 0.000 0.545 52 G N -1.823 106.987 108.800 0.017 0.000 2.834 52 G HA2 0.320 4.282 3.960 0.003 0.000 0.217 52 G HA3 0.320 4.282 3.960 0.003 0.000 0.217 52 G C 0.301 175.226 174.900 0.041 0.000 0.974 52 G CA 0.119 45.236 45.100 0.030 0.000 0.826 52 G HN 1.040 nan 8.290 nan 0.000 0.584 53 A N 0.889 123.736 122.820 0.044 0.000 2.540 53 A HA 0.552 4.873 4.320 0.003 0.000 0.239 53 A C 1.614 179.245 177.584 0.078 0.000 1.061 53 A CA 1.573 53.656 52.037 0.076 0.000 0.758 53 A CB 0.276 19.359 19.000 0.137 0.000 0.991 53 A HN 1.320 nan 8.150 nan 0.000 0.502 54 T N -0.125 114.462 114.554 0.056 0.000 3.044 54 T HA 0.413 4.764 4.350 0.003 0.000 0.250 54 T C 0.129 174.812 174.700 -0.027 0.000 1.081 54 T CA 0.427 62.538 62.100 0.017 0.000 1.040 54 T CB -0.224 68.637 68.868 -0.010 0.000 0.962 54 T HN 0.690 nan 8.240 nan 0.000 0.506 55 L N 0.152 121.370 121.223 -0.007 0.000 2.556 55 L HA 0.647 4.989 4.340 0.003 0.000 0.257 55 L C -2.207 174.763 176.870 0.166 0.000 0.955 55 L CA -1.373 53.404 54.840 -0.106 0.000 0.850 55 L CB 2.293 44.008 42.059 -0.573 0.000 1.398 55 L HN 0.297 nan 8.230 nan 0.000 0.412 56 Y N 2.594 122.931 120.300 0.062 0.000 2.442 56 Y HA 0.619 5.170 4.550 0.003 0.000 0.344 56 Y C -1.202 174.752 175.900 0.091 0.000 0.976 56 Y CA -0.380 57.817 58.100 0.161 0.000 1.040 56 Y CB 1.707 40.276 38.460 0.182 0.000 1.228 56 Y HN 0.721 nan 8.280 nan 0.000 0.451 57 Q N 6.598 125.871 119.800 -0.879 0.000 2.333 57 Q HA 0.295 4.637 4.340 0.003 0.000 0.268 57 Q C -1.839 173.428 176.000 -1.221 0.000 1.007 57 Q CA -0.938 54.381 55.803 -0.807 0.000 0.810 57 Q CB 1.118 29.592 28.738 -0.440 0.000 1.264 57 Q HN 0.762 nan 8.270 nan 0.000 0.452 58 F N 4.712 124.048 119.950 -1.024 0.000 2.462 58 F HA 0.265 4.794 4.527 0.003 0.000 0.360 58 F C -0.394 175.191 175.800 -0.358 0.000 1.134 58 F CA -0.087 57.572 58.000 -0.569 0.000 1.148 58 F CB 0.358 39.121 39.000 -0.395 0.000 1.147 58 F HN 0.483 nan 8.300 nan 0.000 0.550 59 R N 5.287 125.381 120.500 -0.678 0.000 2.407 59 R HA 0.252 4.594 4.340 0.003 0.000 0.298 59 R C -1.301 174.701 176.300 -0.498 0.000 1.166 59 R CA -0.508 55.303 56.100 -0.481 0.000 1.006 59 R CB 0.571 30.653 30.300 -0.363 0.000 1.145 59 R HN 0.602 nan 8.270 nan 0.000 0.538 60 E N 4.955 124.845 120.200 -0.518 0.000 2.256 60 E HA 0.214 4.565 4.350 0.003 0.000 0.243 60 E C -1.495 175.034 176.600 -0.119 0.000 0.925 60 E CA -0.457 55.754 56.400 -0.315 0.000 0.748 60 E CB 0.532 30.018 29.700 -0.356 0.000 1.206 60 E HN 0.575 nan 8.360 nan 0.000 0.428 61 K N 1.756 122.103 120.400 -0.088 0.000 2.555 61 K HA 0.887 5.208 4.320 0.003 0.000 0.279 61 K C -0.329 176.251 176.600 -0.033 0.000 0.986 61 K CA -0.843 55.418 56.287 -0.044 0.000 0.880 61 K CB 1.670 34.142 32.500 -0.046 0.000 1.474 61 K HN 0.526 nan 8.250 nan 0.000 0.433 62 G N -0.479 108.311 108.800 -0.017 0.000 2.408 62 G HA2 0.102 4.064 3.960 0.003 0.000 0.682 62 G HA3 0.102 4.064 3.960 0.003 0.000 0.682 62 G C 0.440 175.337 174.900 -0.005 0.000 1.303 62 G CA -0.275 44.817 45.100 -0.014 0.000 0.966 62 G HN 0.881 nan 8.290 nan 0.000 0.560 63 G N -0.490 108.308 108.800 -0.004 0.000 2.422 63 G HA2 0.096 4.057 3.960 0.003 0.000 0.218 63 G HA3 0.096 4.057 3.960 0.003 0.000 0.218 63 G C 1.039 175.939 174.900 0.000 0.000 1.146 63 G CA 1.973 47.073 45.100 -0.001 0.000 0.769 63 G HN 1.260 nan 8.290 nan 0.000 0.547 64 D N 0.310 120.708 120.400 -0.003 0.000 2.388 64 D HA 0.480 5.122 4.640 0.003 0.000 0.221 64 D C 0.939 177.236 176.300 -0.005 0.000 1.133 64 D CA -0.061 53.936 54.000 -0.004 0.000 0.831 64 D CB -0.033 40.763 40.800 -0.007 0.000 0.962 64 D HN 0.299 nan 8.370 nan 0.000 0.502 65 A N 0.467 123.287 122.820 0.001 0.000 2.304 65 A HA 0.537 4.859 4.320 0.003 0.000 0.271 65 A C 0.281 177.884 177.584 0.032 0.000 1.091 65 A CA -0.654 51.389 52.037 0.010 0.000 0.812 65 A CB 0.417 19.421 19.000 0.006 0.000 1.056 65 A HN 0.285 nan 8.150 nan 0.000 0.489 66 L N 0.942 122.202 121.223 0.062 0.000 2.452 66 L HA 0.418 4.759 4.340 0.003 0.000 0.267 66 L C 1.020 177.958 176.870 0.113 0.000 1.188 66 L CA 0.048 54.941 54.840 0.090 0.000 0.821 66 L CB 0.783 42.926 42.059 0.140 0.000 1.102 66 L HN 0.984 nan 8.230 nan 0.000 0.470 67 T N -1.339 113.272 114.554 0.096 0.000 2.804 67 T HA 0.745 5.096 4.350 0.003 0.000 0.290 67 T C 0.286 175.039 174.700 0.089 0.000 1.099 67 T CA -0.163 61.992 62.100 0.091 0.000 1.011 67 T CB 1.555 70.459 68.868 0.061 0.000 1.291 67 T HN 1.020 nan 8.240 nan 0.000 0.523 68 G N 0.703 109.550 108.800 0.078 0.000 2.574 68 G HA2 -0.340 3.622 3.960 0.003 0.000 0.282 68 G HA3 -0.340 3.622 3.960 0.003 0.000 0.282 68 G C 0.684 175.630 174.900 0.076 0.000 1.257 68 G CA 0.954 46.094 45.100 0.067 0.000 0.956 68 G HN 1.195 nan 8.290 nan 0.000 0.560 69 E N 0.215 120.452 120.200 0.061 0.000 2.153 69 E HA -0.002 4.349 4.350 0.003 0.000 0.194 69 E C 2.894 179.543 176.600 0.081 0.000 0.988 69 E CA 1.808 58.244 56.400 0.060 0.000 0.811 69 E CB -0.442 29.284 29.700 0.043 0.000 0.746 69 E HN 0.879 nan 8.360 nan 0.000 0.466 70 A N 1.372 124.245 122.820 0.088 0.000 1.933 70 A HA -0.203 4.119 4.320 0.003 0.000 0.218 70 A C 2.165 179.862 177.584 0.188 0.000 1.175 70 A CA 1.568 53.671 52.037 0.110 0.000 0.628 70 A CB -0.523 18.527 19.000 0.083 0.000 0.814 70 A HN 0.244 nan 8.150 nan 0.000 0.444 71 R N -0.358 120.265 120.500 0.205 0.000 2.075 71 R HA -0.069 4.273 4.340 0.003 0.000 0.232 71 R C 1.846 178.312 176.300 0.277 0.000 1.126 71 R CA 1.561 57.856 56.100 0.326 0.000 0.963 71 R CB -0.288 30.178 30.300 0.277 0.000 0.858 71 R HN 0.428 nan 8.270 nan 0.000 0.435 72 I N 1.404 122.062 120.570 0.147 0.000 2.226 72 I HA -0.256 3.916 4.170 0.003 0.000 0.245 72 I C 2.032 178.165 176.117 0.026 0.000 1.100 72 I CA 1.391 62.721 61.300 0.051 0.000 1.374 72 I CB -0.735 37.286 38.000 0.036 0.000 1.057 72 I HN 0.199 nan 8.210 nan 0.000 0.413 73 K N 0.259 120.710 120.400 0.084 0.000 2.097 73 K HA -0.183 4.138 4.320 0.003 0.000 0.206 73 K C 2.047 178.734 176.600 0.145 0.000 1.049 73 K CA 1.144 57.480 56.287 0.081 0.000 0.933 73 K CB -0.813 31.741 32.500 0.089 0.000 0.717 73 K HN 0.227 nan 8.250 nan 0.000 0.442 74 F N 1.891 121.879 119.950 0.062 0.000 2.134 74 F HA -0.096 4.432 4.527 0.003 0.000 0.299 74 F C 2.074 177.911 175.800 0.062 0.000 1.097 74 F CA 1.072 59.147 58.000 0.125 0.000 1.264 74 F CB -0.725 38.423 39.000 0.246 0.000 1.001 74 F HN -0.012 nan 8.300 nan 0.000 0.479 75 A N 0.381 122.994 122.820 -0.345 0.000 1.908 75 A HA -0.209 4.113 4.320 0.003 0.000 0.218 75 A C 2.156 179.416 177.584 -0.539 0.000 1.181 75 A CA 1.850 53.330 52.037 -0.927 0.000 0.627 75 A CB -0.910 17.474 19.000 -1.028 0.000 0.818 75 A HN 0.575 nan 8.150 nan 0.000 0.445 76 E N -0.151 119.861 120.200 -0.313 0.000 2.077 76 E HA -0.195 4.157 4.350 0.003 0.000 0.193 76 E C 2.035 178.495 176.600 -0.233 0.000 0.989 76 E CA 1.385 57.624 56.400 -0.269 0.000 0.800 76 E CB -0.172 29.442 29.700 -0.142 0.000 0.746 76 E HN 0.603 nan 8.360 nan 0.000 0.452 77 K N 0.506 120.836 120.400 -0.116 0.000 2.097 77 K HA -0.051 4.270 4.320 0.003 0.000 0.205 77 K C 2.176 178.725 176.600 -0.087 0.000 1.050 77 K CA 0.958 57.218 56.287 -0.045 0.000 0.938 77 K CB -0.051 32.502 32.500 0.089 0.000 0.718 77 K HN 0.037 nan 8.250 nan 0.000 0.442 78 A N 1.335 124.071 122.820 -0.141 0.000 1.930 78 A HA -0.216 4.105 4.320 0.003 0.000 0.217 78 A C 2.120 179.566 177.584 -0.230 0.000 1.175 78 A CA 1.306 53.272 52.037 -0.119 0.000 0.627 78 A CB -0.427 18.573 19.000 -0.000 0.000 0.815 78 A HN 0.340 nan 8.150 nan 0.000 0.443 79 Q N -0.485 118.942 119.800 -0.622 0.000 2.119 79 Q HA -0.095 4.247 4.340 0.003 0.000 0.201 79 Q C 2.107 177.872 176.000 -0.392 0.000 0.972 79 Q CA 1.438 56.669 55.803 -0.953 0.000 0.847 79 Q CB -0.320 27.618 28.738 -1.333 0.000 0.903 79 Q HN 0.596 nan 8.270 nan 0.000 0.433 80 A N 0.591 123.248 122.820 -0.271 0.000 1.930 80 A HA -0.062 4.260 4.320 0.003 0.000 0.217 80 A C 2.246 179.775 177.584 -0.092 0.000 1.175 80 A CA 1.457 53.406 52.037 -0.148 0.000 0.627 80 A CB -0.826 18.109 19.000 -0.108 0.000 0.815 80 A HN 0.543 nan 8.150 nan 0.000 0.443 81 A N -0.946 121.822 122.820 -0.087 0.000 1.902 81 A HA -0.159 4.162 4.320 0.003 0.000 0.217 81 A C 2.288 179.855 177.584 -0.029 0.000 1.181 81 A CA 1.650 53.658 52.037 -0.048 0.000 0.623 81 A CB -1.235 17.735 19.000 -0.050 0.000 0.818 81 A HN 0.587 nan 8.150 nan 0.000 0.443 82 C N -0.955 118.329 119.300 -0.027 0.000 2.429 82 C HA -0.067 4.395 4.460 0.003 0.000 0.277 82 C C 2.862 177.874 174.990 0.038 0.000 1.262 82 C CA 1.040 60.085 59.018 0.046 0.000 1.733 82 C CB -1.326 26.508 27.740 0.157 0.000 2.010 82 C HN 0.607 nan 8.230 nan 0.000 0.483 83 R N 0.796 121.294 120.500 -0.003 0.000 2.091 83 R HA -0.118 4.224 4.340 0.003 0.000 0.238 83 R C 2.100 178.407 176.300 0.013 0.000 1.136 83 R CA 1.203 57.307 56.100 0.006 0.000 0.959 83 R CB -0.318 29.964 30.300 -0.030 0.000 0.856 83 R HN 0.581 nan 8.270 nan 0.000 0.437 84 E N 0.418 120.618 120.200 -0.000 0.000 2.153 84 E HA -0.127 4.224 4.350 0.003 0.000 0.194 84 E C 1.678 178.287 176.600 0.016 0.000 0.988 84 E CA 1.261 57.663 56.400 0.003 0.000 0.811 84 E CB -0.033 29.665 29.700 -0.004 0.000 0.746 84 E HN 0.365 nan 8.360 nan 0.000 0.466 85 A N -0.027 122.808 122.820 0.026 0.000 2.238 85 A HA 0.333 4.655 4.320 0.003 0.000 0.210 85 A C 1.635 179.251 177.584 0.054 0.000 1.179 85 A CA 0.857 52.916 52.037 0.036 0.000 0.827 85 A CB -0.031 18.993 19.000 0.040 0.000 0.856 85 A HN 0.241 nan 8.150 nan 0.000 0.488 86 G N -1.029 107.812 108.800 0.068 0.000 2.176 86 G HA2 -0.158 3.804 3.960 0.003 0.000 0.252 86 G HA3 -0.158 3.804 3.960 0.003 0.000 0.252 86 G C -0.012 174.989 174.900 0.170 0.000 1.024 86 G CA 0.297 45.461 45.100 0.106 0.000 0.755 86 G HN 0.829 nan 8.290 nan 0.000 0.507 87 V N 0.656 120.649 119.914 0.131 0.000 2.513 87 V HA 0.550 4.672 4.120 0.003 0.000 0.299 87 V C -1.757 174.371 176.094 0.056 0.000 1.035 87 V CA -1.850 60.508 62.300 0.097 0.000 0.889 87 V CB 2.130 34.012 31.823 0.099 0.000 0.988 87 V HN 0.104 nan 8.190 nan 0.000 0.440 88 P HA 0.164 nan 4.420 nan 0.000 0.271 88 P C -1.101 176.259 177.300 0.101 0.000 1.218 88 P CA -0.044 62.978 63.100 -0.129 0.000 0.780 88 P CB 0.308 31.781 31.700 -0.379 0.000 0.901 89 F N 4.212 124.163 119.950 0.001 0.000 2.388 89 F HA 0.451 4.980 4.527 0.003 0.000 0.358 89 F C -0.914 174.916 175.800 0.051 0.000 1.122 89 F CA -0.724 57.331 58.000 0.091 0.000 1.056 89 F CB 0.451 39.500 39.000 0.081 0.000 1.155 89 F HN 0.066 nan 8.300 nan 0.000 0.461 90 I N 7.208 127.546 120.570 -0.387 0.000 2.441 90 I HA 0.364 4.536 4.170 0.003 0.000 0.295 90 I C -0.556 175.269 176.117 -0.487 0.000 0.994 90 I CA -0.978 60.150 61.300 -0.288 0.000 1.144 90 I CB 1.465 39.435 38.000 -0.051 0.000 1.314 90 I HN 0.235 nan 8.210 nan 0.000 0.445 91 V N 5.551 125.307 119.914 -0.264 0.000 2.427 91 V HA 0.295 4.417 4.120 0.003 0.000 0.286 91 V C 0.190 176.263 176.094 -0.035 0.000 1.034 91 V CA -0.737 61.471 62.300 -0.154 0.000 0.893 91 V CB 1.836 33.643 31.823 -0.027 0.000 0.982 91 V HN 0.751 nan 8.190 nan 0.000 0.452 92 N N 3.531 122.214 118.700 -0.029 0.000 2.479 92 N HA 0.257 4.999 4.740 0.003 0.000 0.285 92 N C 0.457 175.980 175.510 0.021 0.000 1.075 92 N CA 0.218 53.269 53.050 0.001 0.000 0.967 92 N CB 0.931 39.372 38.487 -0.077 0.000 1.137 92 N HN 0.713 nan 8.380 nan 0.000 0.472 93 D N -0.312 120.104 120.400 0.027 0.000 3.737 93 D HA -0.270 4.372 4.640 0.003 0.000 0.202 93 D C -0.582 175.728 176.300 0.016 0.000 1.425 93 D CA 1.574 55.582 54.000 0.014 0.000 2.310 93 D CB -1.030 39.777 40.800 0.011 0.000 1.268 93 D HN 0.679 nan 8.370 nan 0.000 0.410 94 D N 1.261 121.682 120.400 0.036 0.000 2.398 94 D HA 0.175 4.817 4.640 0.003 0.000 0.250 94 D C 1.488 177.810 176.300 0.036 0.000 1.287 94 D CA 0.054 54.081 54.000 0.044 0.000 0.992 94 D CB 0.636 41.482 40.800 0.077 0.000 1.071 94 D HN 0.035 nan 8.370 nan 0.000 0.514 95 V N 3.444 123.370 119.914 0.019 0.000 2.343 95 V HA -0.237 3.885 4.120 0.003 0.000 0.247 95 V C 2.350 178.457 176.094 0.022 0.000 1.051 95 V CA 1.524 63.832 62.300 0.014 0.000 1.036 95 V CB -0.400 31.425 31.823 0.002 0.000 0.654 95 V HN 0.442 nan 8.190 nan 0.000 0.451 96 E N 0.454 120.668 120.200 0.023 0.000 2.077 96 E HA -0.232 4.120 4.350 0.003 0.000 0.193 96 E C 1.937 178.555 176.600 0.031 0.000 0.989 96 E CA 1.386 57.801 56.400 0.024 0.000 0.800 96 E CB -0.476 29.238 29.700 0.023 0.000 0.746 96 E HN 0.432 nan 8.360 nan 0.000 0.452 97 L N 0.139 121.388 121.223 0.043 0.000 2.046 97 L HA -0.015 4.327 4.340 0.003 0.000 0.208 97 L C 2.161 179.065 176.870 0.056 0.000 1.077 97 L CA 2.194 57.064 54.840 0.050 0.000 0.747 97 L CB -1.004 41.099 42.059 0.074 0.000 0.896 97 L HN 0.176 nan 8.230 nan 0.000 0.432 98 A N -0.554 122.302 122.820 0.060 0.000 1.902 98 A HA -0.175 4.147 4.320 0.003 0.000 0.217 98 A C 2.257 179.876 177.584 0.058 0.000 1.181 98 A CA 2.075 54.154 52.037 0.070 0.000 0.623 98 A CB -0.858 18.171 19.000 0.048 0.000 0.818 98 A HN 0.508 nan 8.150 nan 0.000 0.443 99 L N -0.747 120.498 121.223 0.038 0.000 2.072 99 L HA -0.170 4.172 4.340 0.003 0.000 0.205 99 L C 2.314 179.198 176.870 0.023 0.000 1.079 99 L CA 1.515 56.372 54.840 0.028 0.000 0.752 99 L CB -0.651 41.420 42.059 0.019 0.000 0.906 99 L HN 0.488 nan 8.230 nan 0.000 0.436 100 N N 0.002 118.715 118.700 0.021 0.000 2.223 100 N HA -0.140 4.602 4.740 0.003 0.000 0.185 100 N C 1.682 177.193 175.510 0.001 0.000 1.016 100 N CA 0.858 53.914 53.050 0.010 0.000 0.863 100 N CB 0.024 38.517 38.487 0.010 0.000 0.983 100 N HN 0.294 nan 8.380 nan 0.000 0.429 101 L N 0.588 121.816 121.223 0.007 0.000 2.567 101 L HA 0.149 4.491 4.340 0.003 0.000 0.225 101 L C 0.053 176.920 176.870 -0.006 0.000 1.119 101 L CA 0.165 54.994 54.840 -0.018 0.000 0.871 101 L CB 0.037 42.083 42.059 -0.022 0.000 1.036 101 L HN 0.061 nan 8.230 nan 0.000 0.459 102 K N 0.060 120.474 120.400 0.024 0.000 3.162 102 K HA -0.162 4.160 4.320 0.003 0.000 0.268 102 K C 0.349 176.990 176.600 0.069 0.000 1.062 102 K CA 0.301 56.608 56.287 0.033 0.000 0.769 102 K CB -1.686 30.821 32.500 0.011 0.000 1.274 102 K HN 0.348 nan 8.250 nan 0.000 0.478 103 A N 0.676 123.572 122.820 0.126 0.000 2.386 103 A HA 0.063 4.385 4.320 0.003 0.000 0.246 103 A C 1.156 178.832 177.584 0.154 0.000 1.089 103 A CA 0.158 52.342 52.037 0.246 0.000 0.790 103 A CB 0.256 19.430 19.000 0.290 0.000 1.042 103 A HN 0.316 nan 8.150 nan 0.000 0.497 104 D N -0.144 120.354 120.400 0.164 0.000 2.323 104 D HA 0.224 4.866 4.640 0.003 0.000 0.209 104 D C 0.830 177.161 176.300 0.052 0.000 0.973 104 D CA 1.596 55.646 54.000 0.082 0.000 0.874 104 D CB 0.345 41.169 40.800 0.040 0.000 0.930 104 D HN 0.723 nan 8.370 nan 0.000 0.521 105 G N 0.141 108.972 108.800 0.052 0.000 2.495 105 G HA2 0.511 4.473 3.960 0.003 0.000 0.294 105 G HA3 0.511 4.473 3.960 0.003 0.000 0.294 105 G C -1.933 172.985 174.900 0.030 0.000 1.397 105 G CA -0.685 44.441 45.100 0.043 0.000 0.790 105 G HN 0.081 nan 8.290 nan 0.000 0.486 106 I N -0.558 120.031 120.570 0.032 0.000 2.722 106 I HA 0.695 4.867 4.170 0.003 0.000 0.295 106 I C -1.622 174.508 176.117 0.023 0.000 1.161 106 I CA -1.025 60.287 61.300 0.020 0.000 1.032 106 I CB 2.421 40.417 38.000 -0.007 0.000 1.244 106 I HN 0.733 nan 8.210 nan 0.000 0.421 107 H N 7.051 126.105 119.070 -0.028 0.000 2.489 107 H HA 0.730 5.287 4.556 0.003 0.000 0.343 107 H C -1.122 174.170 175.328 -0.061 0.000 1.086 107 H CA -0.480 55.542 56.048 -0.043 0.000 1.198 107 H CB 1.469 31.247 29.762 0.025 0.000 1.490 107 H HN 0.547 nan 8.280 nan 0.000 0.504 108 I N 1.780 122.027 120.570 -0.539 0.000 2.934 108 I HA 0.832 5.003 4.170 0.003 0.000 0.306 108 I C -0.281 175.675 176.117 -0.268 0.000 1.110 108 I CA -1.145 59.999 61.300 -0.259 0.000 1.019 108 I CB 2.392 40.285 38.000 -0.178 0.000 1.227 108 I HN 0.672 nan 8.210 nan 0.000 0.434 109 G N 1.696 110.449 108.800 -0.078 0.000 2.820 109 G HA2 0.309 4.270 3.960 0.003 0.000 0.291 109 G HA3 0.309 4.270 3.960 0.003 0.000 0.291 109 G C 0.005 174.897 174.900 -0.014 0.000 1.323 109 G CA -0.384 44.712 45.100 -0.007 0.000 1.055 109 G HN 0.637 nan 8.290 nan 0.000 0.520 110 Q N -0.595 119.219 119.800 0.023 0.000 2.291 110 Q HA -0.076 4.266 4.340 0.003 0.000 0.206 110 Q C 1.643 177.631 176.000 -0.020 0.000 0.976 110 Q CA 1.041 56.842 55.803 -0.002 0.000 0.875 110 Q CB 0.247 28.985 28.738 0.000 0.000 0.927 110 Q HN 0.826 nan 8.270 nan 0.000 0.450 111 E N 0.320 120.509 120.200 -0.018 0.000 2.481 111 E HA 0.002 4.354 4.350 0.003 0.000 0.198 111 E C -0.361 176.228 176.600 -0.019 0.000 1.027 111 E CA -0.169 56.218 56.400 -0.022 0.000 0.900 111 E CB 0.562 30.249 29.700 -0.022 0.000 0.993 111 E HN 0.180 nan 8.360 nan 0.000 0.482 112 D N 0.209 120.596 120.400 -0.022 0.000 2.539 112 D HA 0.286 4.927 4.640 0.003 0.000 0.280 112 D C -0.102 176.180 176.300 -0.030 0.000 1.208 112 D CA -0.361 53.624 54.000 -0.024 0.000 1.088 112 D CB 0.539 41.321 40.800 -0.029 0.000 1.149 112 D HN 0.116 nan 8.370 nan 0.000 0.596 113 A N 0.389 123.191 122.820 -0.030 0.000 2.561 113 A HA 0.001 4.323 4.320 0.003 0.000 0.234 113 A C 0.469 178.028 177.584 -0.041 0.000 1.055 113 A CA 0.090 52.109 52.037 -0.031 0.000 0.756 113 A CB -0.526 18.457 19.000 -0.028 0.000 0.986 113 A HN 0.519 nan 8.150 nan 0.000 0.505 114 N N 1.369 120.047 118.700 -0.035 0.000 2.458 114 N HA 0.263 5.005 4.740 0.003 0.000 0.258 114 N C 1.173 176.654 175.510 -0.048 0.000 1.219 114 N CA 0.700 53.727 53.050 -0.039 0.000 0.902 114 N CB 0.781 39.249 38.487 -0.030 0.000 1.076 114 N HN 0.675 nan 8.380 nan 0.000 0.455 115 A N 4.103 126.887 122.820 -0.060 0.000 1.948 115 A HA -0.218 4.104 4.320 0.003 0.000 0.220 115 A C 1.875 179.426 177.584 -0.055 0.000 1.177 115 A CA 1.518 53.512 52.037 -0.072 0.000 0.636 115 A CB -0.436 18.514 19.000 -0.084 0.000 0.815 115 A HN 0.853 nan 8.150 nan 0.000 0.449 116 K N -0.716 119.659 120.400 -0.043 0.000 2.057 116 K HA -0.179 4.142 4.320 0.003 0.000 0.207 116 K C 2.157 178.739 176.600 -0.029 0.000 1.049 116 K CA 1.488 57.755 56.287 -0.033 0.000 0.931 116 K CB -0.156 32.328 32.500 -0.026 0.000 0.714 116 K HN 0.727 nan 8.250 nan 0.000 0.440 117 E N 0.912 121.095 120.200 -0.029 0.000 2.072 117 E HA -0.161 4.191 4.350 0.003 0.000 0.191 117 E C 1.938 178.522 176.600 -0.026 0.000 0.985 117 E CA 1.025 57.411 56.400 -0.024 0.000 0.801 117 E CB 0.201 29.888 29.700 -0.022 0.000 0.750 117 E HN 0.029 nan 8.360 nan 0.000 0.452 118 V N 1.243 121.136 119.914 -0.035 0.000 2.307 118 V HA -0.230 3.891 4.120 0.003 0.000 0.245 118 V C 2.566 178.639 176.094 -0.034 0.000 1.045 118 V CA 1.948 64.225 62.300 -0.037 0.000 1.024 118 V CB -0.639 31.151 31.823 -0.054 0.000 0.651 118 V HN 0.216 nan 8.190 nan 0.000 0.449 119 R N 1.549 122.026 120.500 -0.039 0.000 2.105 119 R HA -0.121 4.220 4.340 0.003 0.000 0.239 119 R C 2.056 178.344 176.300 -0.021 0.000 1.135 119 R CA 2.049 58.130 56.100 -0.033 0.000 0.967 119 R CB -1.034 29.244 30.300 -0.035 0.000 0.861 119 R HN 0.437 nan 8.270 nan 0.000 0.442 120 A N -0.111 122.698 122.820 -0.019 0.000 1.969 120 A HA 0.077 4.399 4.320 0.003 0.000 0.218 120 A C 2.281 179.859 177.584 -0.009 0.000 1.169 120 A CA 1.542 53.571 52.037 -0.013 0.000 0.635 120 A CB -0.760 18.233 19.000 -0.012 0.000 0.810 120 A HN 0.484 nan 8.150 nan 0.000 0.445 121 A N 0.078 122.892 122.820 -0.011 0.000 2.072 121 A HA 0.175 4.496 4.320 0.003 0.000 0.216 121 A C 1.870 179.452 177.584 -0.003 0.000 1.156 121 A CA 1.090 53.123 52.037 -0.006 0.000 0.701 121 A CB -0.517 18.479 19.000 -0.007 0.000 0.816 121 A HN 0.939 nan 8.150 nan 0.000 0.458 122 I N -4.827 115.740 120.570 -0.005 0.000 3.956 122 I HA 0.472 4.644 4.170 0.003 0.000 0.333 122 I C 1.148 177.267 176.117 0.003 0.000 1.302 122 I CA 0.355 61.655 61.300 0.000 0.000 1.122 122 I CB -0.283 37.715 38.000 -0.002 0.000 1.013 122 I HN 0.332 nan 8.210 nan 0.000 0.405 123 G N 2.798 111.599 108.800 0.001 0.000 2.596 123 G HA2 -0.332 3.630 3.960 0.003 0.000 0.304 123 G HA3 -0.332 3.630 3.960 0.003 0.000 0.304 123 G C 0.212 175.114 174.900 0.004 0.000 1.189 123 G CA 0.670 45.772 45.100 0.003 0.000 0.986 123 G HN 0.477 nan 8.290 nan 0.000 0.548 124 D N 1.561 121.967 120.400 0.010 0.000 2.358 124 D HA 0.254 4.896 4.640 0.003 0.000 0.224 124 D C 1.408 177.720 176.300 0.020 0.000 1.123 124 D CA 0.074 54.083 54.000 0.014 0.000 0.833 124 D CB -0.006 40.804 40.800 0.017 0.000 0.946 124 D HN 0.364 nan 8.370 nan 0.000 0.505 125 M N 0.354 119.966 119.600 0.019 0.000 2.232 125 M HA 0.133 4.615 4.480 0.003 0.000 0.321 125 M C 0.741 177.055 176.300 0.023 0.000 1.101 125 M CA 0.018 55.333 55.300 0.026 0.000 1.181 125 M CB 1.169 33.784 32.600 0.024 0.000 1.432 125 M HN -0.211 nan 8.290 nan 0.000 0.457 126 I N 2.221 122.813 120.570 0.036 0.000 2.618 126 I HA 0.032 4.204 4.170 0.003 0.000 0.284 126 I C -0.539 175.596 176.117 0.029 0.000 1.146 126 I CA -0.130 61.203 61.300 0.054 0.000 1.425 126 I CB 0.385 38.436 38.000 0.085 0.000 1.383 126 I HN 0.375 nan 8.210 nan 0.000 0.562 127 L N 7.097 128.306 121.223 -0.023 0.000 2.343 127 L HA 0.724 5.066 4.340 0.003 0.000 0.278 127 L C -0.179 176.461 176.870 -0.384 0.000 0.996 127 L CA 0.073 54.830 54.840 -0.139 0.000 0.831 127 L CB 1.456 43.440 42.059 -0.124 0.000 1.232 127 L HN 0.538 nan 8.230 nan 0.000 0.413 128 G N 4.097 112.534 108.800 -0.605 0.000 2.416 128 G HA2 0.652 4.614 3.960 0.003 0.000 0.329 128 G HA3 0.652 4.614 3.960 0.003 0.000 0.329 128 G C -1.670 172.666 174.900 -0.940 0.000 1.173 128 G CA -0.532 43.767 45.100 -1.335 0.000 0.929 128 G HN 0.499 nan 8.290 nan 0.000 0.475 129 V N 1.037 120.522 119.914 -0.714 0.000 2.638 129 V HA 0.669 4.791 4.120 0.003 0.000 0.306 129 V C 0.436 176.395 176.094 -0.225 0.000 1.052 129 V CA -0.969 61.038 62.300 -0.488 0.000 0.885 129 V CB 1.536 33.195 31.823 -0.274 0.000 0.999 129 V HN 1.127 nan 8.190 nan 0.000 0.424 130 A N 3.695 126.439 122.820 -0.128 0.000 2.409 130 A HA 0.848 5.169 4.320 0.003 0.000 0.262 130 A C 0.267 177.842 177.584 -0.014 0.000 1.113 130 A CA 0.290 52.358 52.037 0.051 0.000 0.790 130 A CB 0.456 19.562 19.000 0.177 0.000 1.046 130 A HN 1.506 nan 8.150 nan 0.000 0.496 131 A N 1.977 124.723 122.820 -0.123 0.000 2.435 131 A HA 0.707 5.029 4.320 0.003 0.000 0.304 131 A C -0.340 177.095 177.584 -0.249 0.000 1.064 131 A CA -0.568 51.439 52.037 -0.050 0.000 0.727 131 A CB 0.843 19.829 19.000 -0.022 0.000 1.284 131 A HN 0.931 nan 8.150 nan 0.000 0.415 132 H N -0.111 118.955 119.070 -0.007 0.000 3.440 132 H HA 0.255 4.813 4.556 0.003 0.000 0.259 132 H C 0.619 175.940 175.328 -0.012 0.000 1.120 132 H CA 0.867 56.909 56.048 -0.010 0.000 1.191 132 H CB 0.864 30.619 29.762 -0.012 0.000 1.537 132 H HN 0.757 nan 8.280 nan 0.000 0.547 133 T N -3.166 111.451 114.554 0.105 0.000 2.901 133 T HA 0.256 4.608 4.350 0.003 0.000 0.293 133 T C 1.051 175.768 174.700 0.028 0.000 1.084 133 T CA -0.922 61.209 62.100 0.053 0.000 1.008 133 T CB 2.018 70.912 68.868 0.043 0.000 1.170 133 T HN -0.048 nan 8.240 nan 0.000 0.509 134 M N 2.106 121.716 119.600 0.016 0.000 2.117 134 M HA -0.040 4.442 4.480 0.003 0.000 0.262 134 M C 2.338 178.642 176.300 0.008 0.000 1.065 134 M CA 2.609 57.915 55.300 0.009 0.000 1.114 134 M CB -1.045 31.559 32.600 0.006 0.000 1.361 134 M HN 0.865 nan 8.290 nan 0.000 0.408 135 S N -0.482 115.223 115.700 0.009 0.000 2.370 135 S HA -0.194 4.277 4.470 0.003 0.000 0.226 135 S C 1.769 176.372 174.600 0.005 0.000 1.033 135 S CA 1.628 59.831 58.200 0.005 0.000 1.011 135 S CB -0.987 62.215 63.200 0.004 0.000 0.852 135 S HN 0.702 nan 8.310 nan 0.000 0.457 136 E N 0.885 121.093 120.200 0.014 0.000 2.106 136 E HA -0.035 4.317 4.350 0.003 0.000 0.192 136 E C 2.194 178.796 176.600 0.003 0.000 0.984 136 E CA 1.095 57.504 56.400 0.015 0.000 0.806 136 E CB -0.379 29.349 29.700 0.047 0.000 0.750 136 E HN 0.410 nan 8.360 nan 0.000 0.458 137 V N 1.878 121.794 119.914 0.004 0.000 2.295 137 V HA -0.267 3.854 4.120 0.003 0.000 0.246 137 V C 2.123 178.212 176.094 -0.008 0.000 1.049 137 V CA 1.815 64.113 62.300 -0.004 0.000 1.024 137 V CB -0.380 31.442 31.823 -0.000 0.000 0.648 137 V HN 0.187 nan 8.190 nan 0.000 0.447 138 K N -0.323 120.074 120.400 -0.005 0.000 2.097 138 K HA -0.242 4.080 4.320 0.003 0.000 0.206 138 K C 2.260 178.853 176.600 -0.011 0.000 1.049 138 K CA 1.530 57.813 56.287 -0.006 0.000 0.933 138 K CB -0.176 32.322 32.500 -0.004 0.000 0.717 138 K HN 0.332 nan 8.250 nan 0.000 0.442 139 Q N 0.968 120.761 119.800 -0.013 0.000 2.119 139 Q HA -0.057 4.285 4.340 0.003 0.000 0.201 139 Q C 1.852 177.835 176.000 -0.028 0.000 0.972 139 Q CA 1.690 57.482 55.803 -0.018 0.000 0.847 139 Q CB -0.194 28.535 28.738 -0.016 0.000 0.903 139 Q HN 0.294 nan 8.270 nan 0.000 0.433 140 A N 0.319 123.119 122.820 -0.034 0.000 1.902 140 A HA -0.224 4.097 4.320 0.003 0.000 0.217 140 A C 2.045 179.599 177.584 -0.049 0.000 1.181 140 A CA 1.686 53.691 52.037 -0.054 0.000 0.623 140 A CB -0.726 18.234 19.000 -0.067 0.000 0.818 140 A HN 0.581 nan 8.150 nan 0.000 0.443 141 E N -0.483 119.698 120.200 -0.032 0.000 2.077 141 E HA -0.239 4.112 4.350 0.003 0.000 0.193 141 E C 2.040 178.627 176.600 -0.022 0.000 0.989 141 E CA 1.288 57.674 56.400 -0.023 0.000 0.800 141 E CB -0.134 29.559 29.700 -0.011 0.000 0.746 141 E HN 0.762 nan 8.360 nan 0.000 0.452 142 E N 0.103 120.291 120.200 -0.020 0.000 2.106 142 E HA -0.193 4.158 4.350 0.003 0.000 0.192 142 E C 1.138 177.724 176.600 -0.023 0.000 0.984 142 E CA 1.302 57.691 56.400 -0.018 0.000 0.806 142 E CB 0.103 29.794 29.700 -0.015 0.000 0.750 142 E HN 0.241 nan 8.360 nan 0.000 0.458 143 D N -0.942 119.439 120.400 -0.031 0.000 2.363 143 D HA 0.006 4.648 4.640 0.003 0.000 0.220 143 D C 1.028 177.304 176.300 -0.039 0.000 0.994 143 D CA 1.096 55.074 54.000 -0.036 0.000 0.890 143 D CB 0.633 41.406 40.800 -0.045 0.000 0.906 143 D HN 0.409 nan 8.370 nan 0.000 0.530 144 G N 0.200 108.977 108.800 -0.038 0.000 2.135 144 G HA2 -0.110 3.851 3.960 0.003 0.000 0.183 144 G HA3 -0.110 3.851 3.960 0.003 0.000 0.183 144 G C 0.415 175.283 174.900 -0.052 0.000 1.004 144 G CA -0.011 45.066 45.100 -0.037 0.000 0.677 144 G HN 0.552 nan 8.290 nan 0.000 0.512 145 A N -0.079 122.698 122.820 -0.073 0.000 2.407 145 A HA 0.574 4.896 4.320 0.003 0.000 0.248 145 A C 1.109 178.650 177.584 -0.071 0.000 1.082 145 A CA 0.679 52.647 52.037 -0.114 0.000 0.785 145 A CB 0.383 19.288 19.000 -0.158 0.000 1.020 145 A HN 0.182 nan 8.150 nan 0.000 0.489 146 D N -0.793 119.564 120.400 -0.071 0.000 2.327 146 D HA 0.147 4.789 4.640 0.003 0.000 0.205 146 D C -0.263 176.114 176.300 0.128 0.000 0.989 146 D CA 1.525 55.544 54.000 0.033 0.000 0.873 146 D CB 0.172 41.019 40.800 0.079 0.000 0.955 146 D HN 0.667 nan 8.370 nan 0.000 0.515 147 Y N -1.144 119.162 120.300 0.009 0.000 2.656 147 Y HA 0.463 5.015 4.550 0.003 0.000 0.334 147 Y C -1.409 174.513 175.900 0.037 0.000 1.179 147 Y CA -1.677 56.439 58.100 0.027 0.000 1.050 147 Y CB 0.870 39.356 38.460 0.043 0.000 1.308 147 Y HN -0.246 nan 8.280 nan 0.000 0.456 148 V N -0.281 119.783 119.914 0.250 0.000 2.735 148 V HA 1.019 5.140 4.120 0.003 0.000 0.310 148 V C -0.093 176.176 176.094 0.291 0.000 1.061 148 V CA -0.434 61.949 62.300 0.138 0.000 0.913 148 V CB 1.451 33.300 31.823 0.043 0.000 1.005 148 V HN 1.486 nan 8.190 nan 0.000 0.428 149 G N 4.196 113.145 108.800 0.249 0.000 2.384 149 G HA2 0.647 4.608 3.960 0.003 0.000 0.316 149 G HA3 0.647 4.608 3.960 0.003 0.000 0.316 149 G C -0.821 174.075 174.900 -0.006 0.000 1.160 149 G CA -0.694 44.512 45.100 0.177 0.000 0.936 149 G HN 0.802 nan 8.290 nan 0.000 0.455 150 L N 2.368 123.564 121.223 -0.044 0.000 2.317 150 L HA 0.905 5.247 4.340 0.003 0.000 0.281 150 L C 0.716 177.498 176.870 -0.147 0.000 1.024 150 L CA -0.550 54.217 54.840 -0.122 0.000 0.810 150 L CB 1.854 43.869 42.059 -0.073 0.000 1.240 150 L HN 0.780 nan 8.230 nan 0.000 0.427 151 G N 2.762 111.440 108.800 -0.203 0.000 2.323 151 G HA2 0.219 4.181 3.960 0.003 0.000 0.291 151 G HA3 0.219 4.181 3.960 0.003 0.000 0.291 151 G C -3.274 171.572 174.900 -0.090 0.000 1.278 151 G CA -0.614 44.400 45.100 -0.143 0.000 0.860 151 G HN 0.317 nan 8.290 nan 0.000 0.504 152 P HA 0.320 nan 4.420 nan 0.000 0.276 152 P C 0.793 178.035 177.300 -0.096 0.000 1.235 152 P CA -0.280 62.797 63.100 -0.038 0.000 0.772 152 P CB 1.278 32.986 31.700 0.013 0.000 0.871 153 I N 2.277 122.737 120.570 -0.183 0.000 2.233 153 I HA -0.091 4.081 4.170 0.003 0.000 0.243 153 I C 1.023 176.840 176.117 -0.500 0.000 1.093 153 I CA 1.425 62.470 61.300 -0.425 0.000 1.380 153 I CB -1.100 36.508 38.000 -0.653 0.000 1.067 153 I HN 0.343 nan 8.210 nan 0.000 0.413 154 Y N -0.417 119.890 120.300 0.011 0.000 2.633 154 Y HA 0.453 5.004 4.550 0.002 0.000 0.339 154 Y C -2.235 173.673 175.900 0.014 0.000 1.045 154 Y CA -2.736 55.373 58.100 0.015 0.000 1.098 154 Y CB 0.418 38.890 38.460 0.020 0.000 1.296 154 Y HN -0.199 nan 8.280 nan 0.000 0.494 155 P HA 0.058 nan 4.420 nan 0.000 0.266 155 P C -0.573 176.782 177.300 0.092 0.000 1.195 155 P CA 0.234 63.397 63.100 0.104 0.000 0.768 155 P CB 0.718 32.465 31.700 0.080 0.000 0.838 156 T N 0.629 115.220 114.554 0.062 0.000 2.923 156 T HA 0.269 4.621 4.350 0.003 0.000 0.311 156 T C -0.036 174.683 174.700 0.031 0.000 1.183 156 T CA -0.473 61.656 62.100 0.048 0.000 1.020 156 T CB 1.056 69.950 68.868 0.043 0.000 1.165 156 T HN 0.332 nan 8.240 nan 0.000 0.482 157 E N 1.407 121.622 120.200 0.025 0.000 2.511 157 E HA 0.103 4.455 4.350 0.003 0.000 0.209 157 E C 1.323 177.930 176.600 0.010 0.000 0.986 157 E CA 0.081 56.491 56.400 0.017 0.000 0.974 157 E CB 0.487 30.197 29.700 0.017 0.000 1.030 157 E HN 0.668 nan 8.360 nan 0.000 0.490 158 T N 1.364 115.924 114.554 0.010 0.000 2.746 158 T HA -0.135 4.217 4.350 0.003 0.000 0.267 158 T C 0.991 175.684 174.700 -0.013 0.000 1.039 158 T CA 1.213 63.312 62.100 -0.001 0.000 1.142 158 T CB 0.058 68.923 68.868 -0.004 0.000 0.866 158 T HN -0.051 nan 8.240 nan 0.000 0.444 159 K N 1.625 122.019 120.400 -0.011 0.000 2.394 159 K HA 0.238 4.560 4.320 0.003 0.000 0.260 159 K C 0.999 177.598 176.600 -0.002 0.000 0.967 159 K CA -0.607 55.672 56.287 -0.014 0.000 0.855 159 K CB 1.009 33.498 32.500 -0.018 0.000 1.101 159 K HN 0.128 nan 8.250 nan 0.000 0.433 160 K N 1.905 122.302 120.400 -0.004 0.000 2.076 160 K HA -0.057 4.265 4.320 0.003 0.000 0.204 160 K C -0.105 176.494 176.600 -0.001 0.000 1.051 160 K CA 1.113 57.400 56.287 -0.001 0.000 0.949 160 K CB -0.124 32.374 32.500 -0.003 0.000 0.726 160 K HN 0.519 nan 8.250 nan 0.000 0.443 161 D N 2.780 123.177 120.400 -0.005 0.000 2.801 161 D HA 0.000 4.642 4.640 0.003 0.000 0.232 161 D C -0.350 175.945 176.300 -0.007 0.000 1.128 161 D CA -0.224 53.770 54.000 -0.010 0.000 1.003 161 D CB 0.105 40.896 40.800 -0.014 0.000 1.110 161 D HN 0.294 nan 8.370 nan 0.000 0.477 162 T N -2.621 111.934 114.554 0.003 0.000 2.945 162 T HA 0.519 4.871 4.350 0.003 0.000 0.286 162 T C 0.456 175.158 174.700 0.003 0.000 1.025 162 T CA -1.141 60.972 62.100 0.021 0.000 1.039 162 T CB 2.081 70.974 68.868 0.043 0.000 1.068 162 T HN 0.063 nan 8.240 nan 0.000 0.497 163 R N 0.096 120.600 120.500 0.008 0.000 2.574 163 R HA 0.636 4.977 4.340 0.003 0.000 0.266 163 R C 0.689 177.010 176.300 0.034 0.000 1.157 163 R CA -0.631 55.460 56.100 -0.015 0.000 1.187 163 R CB 0.325 30.576 30.300 -0.082 0.000 1.179 163 R HN 0.923 nan 8.270 nan 0.000 0.600 164 A N 0.833 123.666 122.820 0.022 0.000 2.531 164 A HA 0.085 4.406 4.320 0.003 0.000 0.236 164 A C 0.115 177.718 177.584 0.033 0.000 1.062 164 A CA -0.247 51.805 52.037 0.024 0.000 0.760 164 A CB 0.133 19.142 19.000 0.015 0.000 0.995 164 A HN 0.408 nan 8.150 nan 0.000 0.501 165 V N 2.810 122.739 119.914 0.025 0.000 2.673 165 V HA 0.033 4.154 4.120 0.003 0.000 0.303 165 V C 1.377 177.470 176.094 -0.002 0.000 1.046 165 V CA 1.322 63.631 62.300 0.014 0.000 1.126 165 V CB 0.700 32.540 31.823 0.028 0.000 0.934 165 V HN 1.085 nan 8.190 nan 0.000 0.487 166 Q N 3.764 123.545 119.800 -0.032 0.000 2.164 166 Q HA 0.410 4.752 4.340 0.003 0.000 0.226 166 Q C 0.863 176.818 176.000 -0.075 0.000 0.813 166 Q CA 0.263 56.043 55.803 -0.038 0.000 0.978 166 Q CB 0.862 29.584 28.738 -0.027 0.000 1.149 166 Q HN 0.984 nan 8.270 nan 0.000 0.489 167 G N 1.773 110.493 108.800 -0.133 0.000 2.582 167 G HA2 -0.381 3.580 3.960 0.003 0.000 0.288 167 G HA3 -0.381 3.580 3.960 0.003 0.000 0.288 167 G C 0.537 175.320 174.900 -0.196 0.000 1.247 167 G CA 0.848 45.834 45.100 -0.190 0.000 0.972 167 G HN 0.782 nan 8.290 nan 0.000 0.557 168 V N -2.335 117.501 119.914 -0.131 0.000 3.342 168 V HA 0.457 4.579 4.120 0.003 0.000 0.322 168 V C 2.040 178.100 176.094 -0.056 0.000 1.370 168 V CA 1.365 63.606 62.300 -0.098 0.000 1.170 168 V CB 0.053 31.835 31.823 -0.069 0.000 1.101 168 V HN 0.859 nan 8.190 nan 0.000 0.442 169 S N 1.569 117.239 115.700 -0.049 0.000 2.359 169 S HA -0.179 4.292 4.470 0.003 0.000 0.224 169 S C 1.722 176.308 174.600 -0.024 0.000 1.035 169 S CA 2.187 60.370 58.200 -0.028 0.000 1.018 169 S CB -0.427 62.760 63.200 -0.022 0.000 0.876 169 S HN 0.588 nan 8.310 nan 0.000 0.448 170 L N 1.793 122.999 121.223 -0.029 0.000 2.093 170 L HA 0.098 4.440 4.340 0.003 0.000 0.208 170 L C 1.936 178.794 176.870 -0.020 0.000 1.085 170 L CA 1.329 56.157 54.840 -0.021 0.000 0.755 170 L CB -0.628 41.417 42.059 -0.024 0.000 0.904 170 L HN 0.280 nan 8.230 nan 0.000 0.435 171 I N -0.448 120.106 120.570 -0.028 0.000 2.163 171 I HA -0.332 3.840 4.170 0.003 0.000 0.243 171 I C 2.369 178.480 176.117 -0.010 0.000 1.085 171 I CA 1.675 62.964 61.300 -0.018 0.000 1.347 171 I CB -0.421 37.564 38.000 -0.024 0.000 1.044 171 I HN 0.350 nan 8.210 nan 0.000 0.408 172 E N 0.890 121.082 120.200 -0.013 0.000 2.077 172 E HA -0.214 4.137 4.350 0.003 0.000 0.193 172 E C 2.350 178.947 176.600 -0.004 0.000 0.989 172 E CA 1.314 57.710 56.400 -0.007 0.000 0.800 172 E CB -0.225 29.470 29.700 -0.009 0.000 0.746 172 E HN 0.536 nan 8.360 nan 0.000 0.452 173 A N 0.995 123.812 122.820 -0.005 0.000 1.933 173 A HA -0.131 4.191 4.320 0.003 0.000 0.218 173 A C 2.503 180.087 177.584 -0.000 0.000 1.175 173 A CA 1.061 53.096 52.037 -0.002 0.000 0.628 173 A CB -0.585 18.413 19.000 -0.003 0.000 0.814 173 A HN 0.108 nan 8.150 nan 0.000 0.444 174 V N 0.247 120.161 119.914 -0.000 0.000 2.295 174 V HA -0.219 3.902 4.120 0.003 0.000 0.246 174 V C 2.685 178.782 176.094 0.005 0.000 1.049 174 V CA 1.997 64.299 62.300 0.003 0.000 1.024 174 V CB -0.753 31.072 31.823 0.004 0.000 0.648 174 V HN 0.449 nan 8.190 nan 0.000 0.447 175 R N 0.150 120.653 120.500 0.005 0.000 2.148 175 R HA -0.017 4.324 4.340 0.003 0.000 0.227 175 R C 2.287 178.591 176.300 0.006 0.000 1.103 175 R CA 0.945 57.049 56.100 0.007 0.000 0.983 175 R CB -0.653 29.652 30.300 0.008 0.000 0.874 175 R HN 0.510 nan 8.270 nan 0.000 0.451 176 R N 0.483 120.986 120.500 0.004 0.000 2.148 176 R HA -0.032 4.310 4.340 0.003 0.000 0.227 176 R C 1.793 178.095 176.300 0.004 0.000 1.103 176 R CA 0.857 56.959 56.100 0.004 0.000 0.983 176 R CB -0.025 30.276 30.300 0.002 0.000 0.874 176 R HN 0.319 nan 8.270 nan 0.000 0.451 177 Q N -0.483 119.319 119.800 0.004 0.000 2.403 177 Q HA 0.079 4.420 4.340 0.003 0.000 0.203 177 Q C 0.507 176.510 176.000 0.004 0.000 0.932 177 Q CA 0.464 56.269 55.803 0.004 0.000 0.945 177 Q CB 0.998 29.738 28.738 0.003 0.000 1.045 177 Q HN 0.556 nan 8.270 nan 0.000 0.511 178 G N 1.437 110.240 108.800 0.006 0.000 2.143 178 G HA2 -0.262 3.700 3.960 0.003 0.000 0.249 178 G HA3 -0.262 3.700 3.960 0.003 0.000 0.249 178 G C 0.097 175.001 174.900 0.008 0.000 0.981 178 G CA -0.215 44.889 45.100 0.007 0.000 0.665 178 G HN 0.332 nan 8.290 nan 0.000 0.528 179 I N 1.959 122.534 120.570 0.008 0.000 2.352 179 I HA 0.315 4.487 4.170 0.003 0.000 0.290 179 I C 1.449 177.574 176.117 0.014 0.000 1.036 179 I CA 0.420 61.726 61.300 0.010 0.000 1.336 179 I CB 1.481 39.486 38.000 0.009 0.000 1.407 179 I HN 0.242 nan 8.210 nan 0.000 0.497 180 S N 6.189 121.898 115.700 0.015 0.000 2.568 180 S HA 0.256 4.728 4.470 0.003 0.000 0.232 180 S C 0.427 175.042 174.600 0.026 0.000 0.975 180 S CA -0.514 57.697 58.200 0.019 0.000 0.949 180 S CB -0.145 63.065 63.200 0.017 0.000 0.829 180 S HN 0.587 nan 8.310 nan 0.000 0.479 181 I N 2.655 123.242 120.570 0.028 0.000 2.813 181 I HA 0.196 4.367 4.170 0.003 0.000 0.287 181 I C -2.506 173.645 176.117 0.055 0.000 1.196 181 I CA -2.081 59.242 61.300 0.039 0.000 1.421 181 I CB 0.914 38.934 38.000 0.034 0.000 1.365 181 I HN 0.043 nan 8.210 nan 0.000 0.591 182 P HA 0.197 nan 4.420 nan 0.000 0.267 182 P C -1.039 176.332 177.300 0.120 0.000 1.205 182 P CA 0.487 63.640 63.100 0.088 0.000 0.765 182 P CB 0.348 32.112 31.700 0.106 0.000 0.828 183 I N 2.882 123.502 120.570 0.084 0.000 2.545 183 I HA 0.461 4.633 4.170 0.003 0.000 0.292 183 I C -0.490 175.667 176.117 0.067 0.000 1.040 183 I CA -1.011 60.342 61.300 0.089 0.000 1.068 183 I CB 2.397 40.428 38.000 0.052 0.000 1.251 183 I HN 0.055 nan 8.210 nan 0.000 0.424 184 V N 5.082 125.048 119.914 0.086 0.000 2.656 184 V HA 0.784 4.906 4.120 0.003 0.000 0.307 184 V C 0.031 176.140 176.094 0.025 0.000 1.051 184 V CA -0.173 62.157 62.300 0.050 0.000 0.893 184 V CB 1.915 33.775 31.823 0.062 0.000 0.999 184 V HN 0.834 nan 8.190 nan 0.000 0.426 185 G N 5.219 114.019 108.800 0.001 0.000 2.448 185 G HA2 0.680 4.642 3.960 0.003 0.000 0.285 185 G HA3 0.680 4.642 3.960 0.003 0.000 0.285 185 G C -1.027 173.841 174.900 -0.053 0.000 1.176 185 G CA -0.404 44.676 45.100 -0.034 0.000 0.852 185 G HN 0.980 nan 8.290 nan 0.000 0.530 186 I N -0.357 120.165 120.570 -0.079 0.000 2.913 186 I HA 0.664 4.836 4.170 0.003 0.000 0.302 186 I C -0.258 175.823 176.117 -0.060 0.000 1.246 186 I CA -0.202 61.047 61.300 -0.085 0.000 1.010 186 I CB 2.267 40.183 38.000 -0.140 0.000 1.259 186 I HN 1.266 nan 8.210 nan 0.000 0.434 187 G N 4.163 112.954 108.800 -0.016 0.000 3.199 187 G HA2 0.401 4.362 3.960 0.003 0.000 0.680 187 G HA3 0.401 4.362 3.960 0.003 0.000 0.680 187 G C 0.400 175.381 174.900 0.136 0.000 1.197 187 G CA -0.367 44.750 45.100 0.028 0.000 1.143 187 G HN 1.860 nan 8.290 nan 0.000 0.492 188 G N 0.403 109.285 108.800 0.136 0.000 2.225 188 G HA2 -0.223 3.738 3.960 0.003 0.000 0.267 188 G HA3 -0.223 3.738 3.960 0.003 0.000 0.267 188 G C 0.612 175.659 174.900 0.245 0.000 1.024 188 G CA 0.673 45.882 45.100 0.182 0.000 0.784 188 G HN 1.548 nan 8.290 nan 0.000 0.507 189 I N 1.552 122.275 120.570 0.254 0.000 2.441 189 I HA 0.449 4.620 4.170 0.003 0.000 0.287 189 I C 1.159 177.452 176.117 0.292 0.000 1.049 189 I CA 0.510 61.989 61.300 0.299 0.000 1.381 189 I CB 1.083 39.239 38.000 0.260 0.000 1.409 189 I HN 0.345 nan 8.210 nan 0.000 0.523 190 T N 2.274 116.985 114.554 0.262 0.000 2.888 190 T HA 0.508 4.860 4.350 0.003 0.000 0.288 190 T C 0.989 175.761 174.700 0.120 0.000 1.063 190 T CA -0.783 61.463 62.100 0.243 0.000 1.010 190 T CB 1.347 70.241 68.868 0.043 0.000 1.214 190 T HN 0.391 nan 8.240 nan 0.000 0.533 191 I N 0.299 120.705 120.570 -0.273 0.000 2.454 191 I HA -0.095 4.076 4.170 0.003 0.000 0.254 191 I C 1.531 177.565 176.117 -0.138 0.000 1.156 191 I CA 1.395 62.405 61.300 -0.483 0.000 1.433 191 I CB -0.433 37.226 38.000 -0.569 0.000 1.082 191 I HN 0.667 nan 8.210 nan 0.000 0.432 192 D N 0.731 121.074 120.400 -0.095 0.000 2.277 192 D HA -0.111 4.531 4.640 0.003 0.000 0.208 192 D C 1.243 177.508 176.300 -0.059 0.000 0.962 192 D CA 0.756 54.717 54.000 -0.065 0.000 0.865 192 D CB -0.136 40.617 40.800 -0.080 0.000 0.939 192 D HN 0.476 nan 8.370 nan 0.000 0.510 193 N N -0.659 118.003 118.700 -0.062 0.000 2.200 193 N HA 0.240 4.982 4.740 0.003 0.000 0.224 193 N C 0.918 176.496 175.510 0.112 0.000 1.179 193 N CA 0.034 53.033 53.050 -0.084 0.000 0.877 193 N CB 0.101 38.309 38.487 -0.464 0.000 1.072 193 N HN -0.003 nan 8.380 nan 0.000 0.519 194 A N 0.599 123.520 122.820 0.168 0.000 1.929 194 A HA 0.306 4.628 4.320 0.003 0.000 0.216 194 A C 2.356 180.001 177.584 0.101 0.000 1.176 194 A CA 1.247 53.439 52.037 0.258 0.000 0.628 194 A CB -0.947 18.314 19.000 0.434 0.000 0.816 194 A HN 0.390 nan 8.150 nan 0.000 0.444 195 A N 0.742 123.461 122.820 -0.168 0.000 1.884 195 A HA -0.146 4.176 4.320 0.003 0.000 0.219 195 A C 0.228 177.629 177.584 -0.304 0.000 1.197 195 A CA 2.183 53.793 52.037 -0.713 0.000 0.637 195 A CB -1.864 16.539 19.000 -0.994 0.000 0.827 195 A HN 0.444 nan 8.150 nan 0.000 0.450 196 P HA -0.092 nan 4.420 nan 0.000 0.219 196 P C 1.508 178.803 177.300 -0.009 0.000 1.146 196 P CA 1.245 64.322 63.100 -0.039 0.000 0.808 196 P CB -0.112 31.614 31.700 0.043 0.000 0.779 197 V N -0.358 119.572 119.914 0.027 0.000 2.358 197 V HA -0.204 3.918 4.120 0.003 0.000 0.246 197 V C 2.257 178.366 176.094 0.025 0.000 1.047 197 V CA 1.534 63.848 62.300 0.023 0.000 1.035 197 V CB -0.995 30.864 31.823 0.061 0.000 0.658 197 V HN 0.054 nan 8.190 nan 0.000 0.452 198 I N -0.074 120.520 120.570 0.041 0.000 2.353 198 I HA -0.186 3.986 4.170 0.003 0.000 0.248 198 I C 2.541 178.677 176.117 0.031 0.000 1.119 198 I CA 1.408 62.747 61.300 0.065 0.000 1.417 198 I CB -1.330 36.760 38.000 0.151 0.000 1.078 198 I HN 0.426 nan 8.210 nan 0.000 0.421 199 Q N 0.548 120.341 119.800 -0.012 0.000 2.226 199 Q HA -0.084 4.258 4.340 0.003 0.000 0.204 199 Q C 2.235 178.233 176.000 -0.003 0.000 0.975 199 Q CA 1.512 57.307 55.803 -0.014 0.000 0.866 199 Q CB -0.142 28.567 28.738 -0.049 0.000 0.915 199 Q HN 0.523 nan 8.270 nan 0.000 0.440 200 A N -0.187 122.630 122.820 -0.005 0.000 2.119 200 A HA 0.180 4.501 4.320 0.003 0.000 0.216 200 A C 1.547 179.133 177.584 0.003 0.000 1.152 200 A CA 1.167 53.202 52.037 -0.004 0.000 0.708 200 A CB -0.033 18.958 19.000 -0.014 0.000 0.805 200 A HN 0.473 nan 8.150 nan 0.000 0.460 201 G N -2.816 105.991 108.800 0.012 0.000 2.227 201 G HA2 0.244 4.205 3.960 0.003 0.000 0.168 201 G HA3 0.244 4.205 3.960 0.003 0.000 0.168 201 G C 0.351 175.265 174.900 0.023 0.000 1.006 201 G CA 0.054 45.165 45.100 0.018 0.000 0.684 201 G HN 1.333 nan 8.290 nan 0.000 0.489 202 A N 0.270 123.104 122.820 0.025 0.000 2.366 202 A HA 0.573 4.895 4.320 0.003 0.000 0.249 202 A C 0.901 178.510 177.584 0.040 0.000 1.084 202 A CA 0.630 52.685 52.037 0.030 0.000 0.794 202 A CB 0.358 19.375 19.000 0.027 0.000 1.034 202 A HN 0.146 nan 8.150 nan 0.000 0.491 203 D N 0.167 120.589 120.400 0.036 0.000 2.349 203 D HA 0.320 4.961 4.640 0.003 0.000 0.214 203 D C 0.694 177.013 176.300 0.031 0.000 1.063 203 D CA 1.366 55.385 54.000 0.032 0.000 0.847 203 D CB 0.587 41.399 40.800 0.019 0.000 0.933 203 D HN 0.793 nan 8.370 nan 0.000 0.513 204 G N 0.095 108.920 108.800 0.042 0.000 2.322 204 G HA2 0.383 4.345 3.960 0.003 0.000 0.295 204 G HA3 0.383 4.345 3.960 0.003 0.000 0.295 204 G C -1.526 173.406 174.900 0.054 0.000 1.369 204 G CA -0.397 44.733 45.100 0.049 0.000 0.821 204 G HN 0.054 nan 8.290 nan 0.000 0.536 205 V N -2.494 117.450 119.914 0.049 0.000 2.823 205 V HA 0.938 5.059 4.120 0.003 0.000 0.312 205 V C -0.079 175.991 176.094 -0.040 0.000 1.072 205 V CA -0.508 61.805 62.300 0.021 0.000 0.937 205 V CB 1.446 33.307 31.823 0.064 0.000 1.013 205 V HN 1.408 nan 8.190 nan 0.000 0.430 206 S N 4.922 120.572 115.700 -0.083 0.000 2.536 206 S HA 0.935 5.407 4.470 0.003 0.000 0.298 206 S C -0.618 173.883 174.600 -0.165 0.000 1.083 206 S CA -0.675 57.425 58.200 -0.167 0.000 0.995 206 S CB 1.473 64.471 63.200 -0.337 0.000 1.058 206 S HN 1.505 nan 8.310 nan 0.000 0.488 207 M N 4.234 123.745 119.600 -0.149 0.000 2.534 207 M HA 0.501 4.983 4.480 0.003 0.000 0.280 207 M C -1.627 174.701 176.300 0.047 0.000 1.217 207 M CA -0.521 54.742 55.300 -0.061 0.000 0.893 207 M CB 0.332 32.873 32.600 -0.098 0.000 1.730 207 M HN 0.600 nan 8.290 nan 0.000 0.483 208 I N 0.800 121.404 120.570 0.058 0.000 4.049 208 I HA 0.078 4.250 4.170 0.003 0.000 0.237 208 I C 2.116 178.366 176.117 0.221 0.000 1.076 208 I CA 1.175 62.532 61.300 0.095 0.000 1.610 208 I CB -0.170 37.812 38.000 -0.030 0.000 1.544 208 I HN 0.921 nan 8.210 nan 0.000 0.458 209 S N 1.982 117.761 115.700 0.132 0.000 2.400 209 S HA -0.155 4.316 4.470 0.003 0.000 0.232 209 S C 2.121 176.812 174.600 0.151 0.000 1.025 209 S CA 1.057 59.337 58.200 0.133 0.000 0.993 209 S CB -0.673 62.578 63.200 0.085 0.000 0.808 209 S HN 0.418 nan 8.310 nan 0.000 0.478 210 A N 1.292 124.217 122.820 0.175 0.000 2.024 210 A HA 0.088 4.409 4.320 0.003 0.000 0.220 210 A C 2.152 179.863 177.584 0.211 0.000 1.164 210 A CA 1.550 53.717 52.037 0.217 0.000 0.643 210 A CB -0.571 18.648 19.000 0.364 0.000 0.806 210 A HN 0.663 nan 8.150 nan 0.000 0.451 211 I N -2.887 117.790 120.570 0.178 0.000 3.194 211 I HA -0.018 4.154 4.170 0.003 0.000 0.271 211 I C 2.495 178.642 176.117 0.051 0.000 1.150 211 I CA 0.848 62.164 61.300 0.027 0.000 1.440 211 I CB -0.092 37.712 38.000 -0.327 0.000 1.276 211 I HN 0.291 nan 8.210 nan 0.000 0.457 212 S N 0.488 116.342 115.700 0.256 0.000 2.419 212 S HA -0.158 4.314 4.470 0.003 0.000 0.233 212 S C 1.631 176.325 174.600 0.158 0.000 1.016 212 S CA 1.540 59.918 58.200 0.297 0.000 0.974 212 S CB -0.054 63.369 63.200 0.373 0.000 0.786 212 S HN 0.419 nan 8.310 nan 0.000 0.492 213 Q N 0.157 120.030 119.800 0.121 0.000 2.194 213 Q HA 0.440 4.782 4.340 0.003 0.000 0.214 213 Q C 0.090 176.125 176.000 0.059 0.000 0.838 213 Q CA -0.254 55.597 55.803 0.080 0.000 0.972 213 Q CB 0.897 29.678 28.738 0.071 0.000 1.131 213 Q HN 0.510 nan 8.270 nan 0.000 0.498 214 A N 0.973 123.827 122.820 0.056 0.000 2.407 214 A HA 0.053 4.374 4.320 0.003 0.000 0.248 214 A C 0.684 178.282 177.584 0.023 0.000 1.082 214 A CA -0.198 51.860 52.037 0.035 0.000 0.785 214 A CB 0.411 19.429 19.000 0.030 0.000 1.020 214 A HN 0.292 nan 8.150 nan 0.000 0.489 215 E N 0.227 120.436 120.200 0.014 0.000 2.338 215 E HA -0.109 4.243 4.350 0.003 0.000 0.197 215 E C -0.438 176.165 176.600 0.006 0.000 1.007 215 E CA 0.892 57.298 56.400 0.010 0.000 0.849 215 E CB 0.258 29.961 29.700 0.005 0.000 0.774 215 E HN 0.622 nan 8.360 nan 0.000 0.506 216 D N -0.533 119.868 120.400 0.001 0.000 2.429 216 D HA 0.071 4.713 4.640 0.003 0.000 0.255 216 D C -1.926 174.367 176.300 -0.011 0.000 1.257 216 D CA -2.003 51.994 54.000 -0.005 0.000 0.890 216 D CB 1.074 41.869 40.800 -0.009 0.000 1.267 216 D HN -0.169 nan 8.370 nan 0.000 0.521 217 P HA -0.164 nan 4.420 nan 0.000 0.216 217 P C 1.261 178.525 177.300 -0.060 0.000 1.150 217 P CA 0.840 63.911 63.100 -0.048 0.000 0.837 217 P CB 0.754 32.420 31.700 -0.057 0.000 0.786 218 E N -0.032 120.145 120.200 -0.038 0.000 2.051 218 E HA -0.150 4.201 4.350 0.003 0.000 0.192 218 E C 2.298 178.886 176.600 -0.020 0.000 0.991 218 E CA 1.335 57.717 56.400 -0.031 0.000 0.799 218 E CB -0.309 29.380 29.700 -0.018 0.000 0.748 218 E HN 0.089 nan 8.360 nan 0.000 0.449 219 S N -0.334 115.356 115.700 -0.018 0.000 2.382 219 S HA -0.131 4.341 4.470 0.003 0.000 0.228 219 S C 2.001 176.589 174.600 -0.019 0.000 1.027 219 S CA 1.230 59.419 58.200 -0.019 0.000 0.991 219 S CB -0.252 62.934 63.200 -0.022 0.000 0.823 219 S HN 0.419 nan 8.310 nan 0.000 0.469 220 A N 1.332 124.145 122.820 -0.010 0.000 1.902 220 A HA 0.205 4.527 4.320 0.003 0.000 0.217 220 A C 2.478 180.132 177.584 0.118 0.000 1.181 220 A CA 1.844 53.887 52.037 0.011 0.000 0.623 220 A CB -1.393 17.635 19.000 0.047 0.000 0.818 220 A HN 0.767 nan 8.150 nan 0.000 0.443 221 A N -0.373 122.502 122.820 0.091 0.000 1.902 221 A HA -0.152 4.170 4.320 0.003 0.000 0.217 221 A C 2.245 179.898 177.584 0.114 0.000 1.181 221 A CA 1.727 53.835 52.037 0.118 0.000 0.623 221 A CB -0.482 18.503 19.000 -0.025 0.000 0.818 221 A HN 0.562 nan 8.150 nan 0.000 0.443 222 R N -0.423 120.105 120.500 0.045 0.000 2.081 222 R HA -0.184 4.158 4.340 0.003 0.000 0.235 222 R C 2.160 178.468 176.300 0.014 0.000 1.131 222 R CA 1.916 58.030 56.100 0.023 0.000 0.960 222 R CB -0.177 30.123 30.300 -0.001 0.000 0.856 222 R HN 0.347 nan 8.270 nan 0.000 0.436 223 K N 0.151 120.541 120.400 -0.016 0.000 2.026 223 K HA -0.115 4.206 4.320 0.003 0.000 0.208 223 K C 1.708 178.266 176.600 -0.070 0.000 1.048 223 K CA 1.777 58.013 56.287 -0.086 0.000 0.929 223 K CB -0.518 31.879 32.500 -0.172 0.000 0.713 223 K HN 0.172 nan 8.250 nan 0.000 0.439 224 F N 0.345 120.280 119.950 -0.024 0.000 2.095 224 F HA -0.212 4.316 4.527 0.002 0.000 0.298 224 F C 2.529 178.310 175.800 -0.032 0.000 1.104 224 F CA 1.544 59.539 58.000 -0.008 0.000 1.232 224 F CB -0.220 38.787 39.000 0.012 0.000 0.987 224 F HN 0.043 nan 8.300 nan 0.000 0.475 225 R N 0.990 121.594 120.500 0.174 0.000 2.091 225 R HA -0.170 4.172 4.340 0.003 0.000 0.238 225 R C 1.888 178.189 176.300 0.001 0.000 1.136 225 R CA 1.921 58.065 56.100 0.073 0.000 0.959 225 R CB -0.613 29.718 30.300 0.051 0.000 0.856 225 R HN 0.357 nan 8.270 nan 0.000 0.437 226 E N 0.020 120.204 120.200 -0.028 0.000 2.031 226 E HA -0.223 4.128 4.350 0.003 0.000 0.193 226 E C 1.853 178.347 176.600 -0.176 0.000 0.994 226 E CA 1.654 58.005 56.400 -0.080 0.000 0.800 226 E CB -0.186 29.470 29.700 -0.073 0.000 0.752 226 E HN 0.693 nan 8.360 nan 0.000 0.447 227 E N 0.854 120.907 120.200 -0.244 0.000 2.107 227 E HA -0.152 4.200 4.350 0.003 0.000 0.191 227 E C 2.071 178.142 176.600 -0.882 0.000 0.982 227 E CA 0.704 56.744 56.400 -0.600 0.000 0.809 227 E CB -0.110 29.291 29.700 -0.498 0.000 0.756 227 E HN 0.134 nan 8.360 nan 0.000 0.459 228 I N 1.877 122.264 120.570 -0.305 0.000 2.286 228 I HA -0.247 3.924 4.170 0.003 0.000 0.248 228 I C 2.716 178.783 176.117 -0.083 0.000 1.115 228 I CA 1.466 62.724 61.300 -0.070 0.000 1.392 228 I CB -1.260 36.799 38.000 0.100 0.000 1.065 228 I HN 0.328 nan 8.210 nan 0.000 0.418 229 Q N 0.548 120.287 119.800 -0.102 0.000 2.084 229 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 229 Q C 2.093 178.049 176.000 -0.073 0.000 0.978 229 Q CA 2.410 58.178 55.803 -0.058 0.000 0.844 229 Q CB 0.059 28.767 28.738 -0.051 0.000 0.898 229 Q HN 0.417 nan 8.270 nan 0.000 0.426 230 T N 0.230 114.680 114.554 -0.173 0.000 2.708 230 T HA -0.151 4.201 4.350 0.003 0.000 0.266 230 T C 1.337 176.041 174.700 0.006 0.000 1.037 230 T CA 1.466 63.490 62.100 -0.127 0.000 1.146 230 T CB -0.377 68.360 68.868 -0.217 0.000 0.865 230 T HN 0.376 nan 8.240 nan 0.000 0.435 231 Y N 1.743 122.062 120.300 0.032 0.000 2.224 231 Y HA 0.030 4.581 4.550 0.002 0.000 0.289 231 Y C 2.332 178.250 175.900 0.030 0.000 1.146 231 Y CA 0.102 58.222 58.100 0.033 0.000 1.182 231 Y CB -0.652 37.835 38.460 0.045 0.000 0.983 231 Y HN 0.213 nan 8.280 nan 0.000 0.524 232 K N -0.754 119.747 120.400 0.168 0.000 2.097 232 K HA -0.094 4.228 4.320 0.003 0.000 0.205 232 K C 1.957 178.601 176.600 0.073 0.000 1.050 232 K CA 1.696 58.045 56.287 0.104 0.000 0.938 232 K CB -0.360 32.183 32.500 0.072 0.000 0.718 232 K HN 0.201 nan 8.250 nan 0.000 0.442 233 T N 0.155 114.745 114.554 0.060 0.000 2.904 233 T HA -0.055 4.297 4.350 0.003 0.000 0.267 233 T C 1.700 176.432 174.700 0.053 0.000 1.059 233 T CA 1.281 63.408 62.100 0.044 0.000 1.137 233 T CB -0.043 68.841 68.868 0.027 0.000 0.879 233 T HN 0.437 nan 8.240 nan 0.000 0.467 234 G N 1.585 110.432 108.800 0.078 0.000 3.088 234 G HA2 0.233 4.195 3.960 0.003 0.000 0.212 234 G HA3 0.233 4.195 3.960 0.003 0.000 0.212 234 G C 0.486 175.426 174.900 0.067 0.000 1.173 234 G CA -0.384 44.762 45.100 0.076 0.000 0.779 234 G HN 0.509 nan 8.290 nan 0.000 0.540 235 R N 0.000 120.539 120.500 0.065 0.000 2.786 235 R HA 0.000 4.342 4.340 0.003 0.000 0.208 235 R CA 0.000 56.130 56.100 0.049 0.000 0.921 235 R CB 0.000 30.332 30.300 0.053 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535