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 3gj6_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPQVQFKLVL VGDGGTGKTT FVKRHLTGES EKKYVATLGV EVHPLVFHTN DATA SEQUENCE RGPIKFNVWD TAGQEKFGGL RDGYYIQAQC AIIMFDVTSR VTYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD IKDRKVKAKS IVFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLIGDPNLE FVAMPALAPP EVVMDPALAA QYEHDLEVAQ DATA SEQUENCE TTA 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.590 176.600 -0.017 0.000 1.382 6 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 6 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 7 P HA 0.214 nan 4.420 nan 0.000 0.282 7 P C -1.066 176.206 177.300 -0.046 0.000 1.249 7 P CA -0.615 62.465 63.100 -0.033 0.000 0.806 7 P CB 0.852 32.532 31.700 -0.033 0.000 0.984 8 Q N 0.717 120.480 119.800 -0.061 0.000 2.214 8 Q HA 0.406 4.703 4.340 -0.072 0.000 0.251 8 Q C -1.156 174.762 176.000 -0.136 0.000 0.936 8 Q CA -0.876 54.878 55.803 -0.082 0.000 0.894 8 Q CB 1.343 30.037 28.738 -0.074 0.000 1.252 8 Q HN 0.275 nan 8.270 nan 0.000 0.448 9 V N 4.683 124.493 119.914 -0.173 0.000 2.353 9 V HA 0.181 4.258 4.120 -0.072 0.000 0.264 9 V C -0.482 175.333 176.094 -0.464 0.000 1.049 9 V CA -0.010 62.105 62.300 -0.309 0.000 0.896 9 V CB 0.663 32.337 31.823 -0.249 0.000 1.025 9 V HN 0.745 nan 8.190 nan 0.000 0.475 10 Q N 4.632 124.073 119.800 -0.597 0.000 2.379 10 Q HA 0.726 5.023 4.340 -0.072 0.000 0.278 10 Q C -1.866 173.706 176.000 -0.714 0.000 1.068 10 Q CA -0.808 54.657 55.803 -0.564 0.000 0.816 10 Q CB 2.503 31.107 28.738 -0.224 0.000 1.387 10 Q HN 0.402 nan 8.270 nan 0.000 0.413 11 F N 0.371 120.277 119.950 -0.073 0.000 2.532 11 F HA 0.454 4.938 4.527 -0.072 0.000 0.321 11 F C 0.009 175.881 175.800 0.121 0.000 1.089 11 F CA -1.037 56.971 58.000 0.015 0.000 0.926 11 F CB 2.052 41.064 39.000 0.020 0.000 1.168 11 F HN 0.512 nan 8.300 nan 0.000 0.459 12 K N 3.567 124.131 120.400 0.273 0.000 2.349 12 K HA 0.470 4.747 4.320 -0.072 0.000 0.288 12 K C -1.390 175.317 176.600 0.178 0.000 1.058 12 K CA -0.287 56.112 56.287 0.186 0.000 0.953 12 K CB 0.543 33.022 32.500 -0.035 0.000 0.997 12 K HN 0.832 nan 8.250 nan 0.000 0.477 13 L N 6.638 128.012 121.223 0.252 0.000 2.319 13 L HA 0.339 4.636 4.340 -0.072 0.000 0.281 13 L C -0.768 176.170 176.870 0.115 0.000 1.005 13 L CA -1.011 53.958 54.840 0.215 0.000 0.828 13 L CB 1.448 43.713 42.059 0.343 0.000 1.227 13 L HN 0.547 nan 8.230 nan 0.000 0.415 14 V N 3.460 123.371 119.914 -0.005 0.000 2.509 14 V HA 0.430 4.507 4.120 -0.072 0.000 0.284 14 V C -0.285 175.897 176.094 0.147 0.000 1.047 14 V CA -0.606 61.688 62.300 -0.009 0.000 0.952 14 V CB 1.503 33.231 31.823 -0.157 0.000 0.988 14 V HN 0.753 nan 8.190 nan 0.000 0.469 15 L N 6.471 127.836 121.223 0.237 0.000 2.301 15 L HA 0.693 4.990 4.340 -0.072 0.000 0.278 15 L C -0.324 176.561 176.870 0.024 0.000 1.022 15 L CA -0.514 54.399 54.840 0.122 0.000 0.854 15 L CB 1.294 43.441 42.059 0.147 0.000 1.226 15 L HN 0.885 nan 8.230 nan 0.000 0.429 16 V N 1.378 121.220 119.914 -0.121 0.000 3.046 16 V HA 1.112 5.189 4.120 -0.072 0.000 0.316 16 V C -0.033 175.632 176.094 -0.715 0.000 1.104 16 V CA -0.043 61.980 62.300 -0.462 0.000 1.006 16 V CB 1.562 33.185 31.823 -0.333 0.000 1.058 16 V HN 0.851 nan 8.190 nan 0.000 0.440 17 G N 0.633 108.575 108.800 -1.429 0.000 2.353 17 G HA2 0.283 4.200 3.960 -0.072 0.000 0.308 17 G HA3 0.283 4.200 3.960 -0.072 0.000 0.308 17 G C -1.601 172.873 174.900 -0.710 0.000 1.418 17 G CA -0.699 43.697 45.100 -1.172 0.000 0.966 17 G HN 0.917 nan 8.290 nan 0.000 0.638 18 D N -0.045 120.324 120.400 -0.051 0.000 2.478 18 D HA 0.420 5.017 4.640 -0.072 0.000 0.234 18 D C 1.323 177.638 176.300 0.025 0.000 1.154 18 D CA 1.437 55.549 54.000 0.187 0.000 0.874 18 D CB 0.682 41.604 40.800 0.203 0.000 1.198 18 D HN 0.790 nan 8.370 nan 0.000 0.455 19 G N -0.210 108.613 108.800 0.039 0.000 2.441 19 G HA2 0.403 4.320 3.960 -0.072 0.000 0.243 19 G HA3 0.403 4.320 3.960 -0.072 0.000 0.243 19 G C 1.060 175.956 174.900 -0.005 0.000 1.281 19 G CA -0.010 45.081 45.100 -0.016 0.000 0.854 19 G HN 0.792 nan 8.290 nan 0.000 0.560 20 G N 0.669 109.465 108.800 -0.006 0.000 2.176 20 G HA2 -0.286 3.631 3.960 -0.072 0.000 0.253 20 G HA3 -0.286 3.631 3.960 -0.072 0.000 0.253 20 G C 1.343 176.247 174.900 0.008 0.000 0.979 20 G CA 1.264 46.367 45.100 0.006 0.000 0.641 20 G HN 1.714 nan 8.290 nan 0.000 0.530 21 T N -1.998 112.553 114.554 -0.004 0.000 3.055 21 T HA 0.399 4.706 4.350 -0.072 0.000 0.265 21 T C 2.309 176.989 174.700 -0.032 0.000 1.111 21 T CA 1.732 63.821 62.100 -0.018 0.000 1.118 21 T CB 0.181 69.030 68.868 -0.032 0.000 0.909 21 T HN 2.234 nan 8.240 nan 0.000 0.501 22 G N 1.413 110.207 108.800 -0.010 0.000 2.143 22 G HA2 -0.219 3.698 3.960 -0.072 0.000 0.175 22 G HA3 -0.219 3.698 3.960 -0.072 0.000 0.175 22 G C 0.710 175.645 174.900 0.059 0.000 1.004 22 G CA 0.187 45.302 45.100 0.025 0.000 0.671 22 G HN 0.505 nan 8.290 nan 0.000 0.512 23 K N -0.279 120.134 120.400 0.022 0.000 2.020 23 K HA -0.127 4.150 4.320 -0.072 0.000 0.212 23 K C 2.503 179.184 176.600 0.135 0.000 1.050 23 K CA 1.990 58.312 56.287 0.058 0.000 0.929 23 K CB -0.454 32.042 32.500 -0.006 0.000 0.714 23 K HN 0.303 nan 8.250 nan 0.000 0.443 24 T N 1.031 115.638 114.554 0.088 0.000 2.684 24 T HA -0.133 4.174 4.350 -0.072 0.000 0.267 24 T C 1.956 176.702 174.700 0.078 0.000 1.036 24 T CA 1.969 64.115 62.100 0.076 0.000 1.148 24 T CB -0.470 68.443 68.868 0.075 0.000 0.863 24 T HN 0.322 nan 8.240 nan 0.000 0.436 25 T N 1.606 116.216 114.554 0.092 0.000 2.721 25 T HA -0.140 4.168 4.350 -0.072 0.000 0.268 25 T C 1.496 176.278 174.700 0.138 0.000 1.038 25 T CA 1.360 63.516 62.100 0.093 0.000 1.145 25 T CB -0.464 68.460 68.868 0.093 0.000 0.858 25 T HN 0.421 nan 8.240 nan 0.000 0.459 26 F N 1.033 121.014 119.950 0.053 0.000 2.094 26 F HA 0.087 4.572 4.527 -0.070 0.000 0.291 26 F C 2.399 178.327 175.800 0.213 0.000 1.109 26 F CA 0.526 58.609 58.000 0.138 0.000 1.221 26 F CB -0.743 38.330 39.000 0.121 0.000 1.014 26 F HN -0.081 nan 8.300 nan 0.000 0.473 27 V N 1.316 121.318 119.914 0.146 0.000 2.568 27 V HA -0.290 3.787 4.120 -0.072 0.000 0.253 27 V C 2.078 178.085 176.094 -0.145 0.000 1.072 27 V CA 2.153 64.438 62.300 -0.025 0.000 1.084 27 V CB -0.577 31.164 31.823 -0.137 0.000 0.676 27 V HN 0.395 nan 8.190 nan 0.000 0.469 28 K N -0.773 119.555 120.400 -0.121 0.000 2.366 28 K HA -0.001 4.276 4.320 -0.072 0.000 0.198 28 K C 2.031 178.561 176.600 -0.117 0.000 1.044 28 K CA 0.240 56.480 56.287 -0.077 0.000 0.973 28 K CB -0.092 32.396 32.500 -0.020 0.000 0.767 28 K HN 0.319 nan 8.250 nan 0.000 0.475 29 R N 0.565 120.928 120.500 -0.228 0.000 2.200 29 R HA -0.099 4.198 4.340 -0.072 0.000 0.234 29 R C 0.809 176.851 176.300 -0.430 0.000 1.127 29 R CA 0.891 56.757 56.100 -0.390 0.000 0.989 29 R CB -0.779 29.108 30.300 -0.687 0.000 0.869 29 R HN 0.311 nan 8.270 nan 0.000 0.459 30 H N 1.281 120.101 119.070 -0.416 0.000 2.741 30 H HA 0.121 4.635 4.556 -0.071 0.000 0.282 30 H C 1.184 176.401 175.328 -0.186 0.000 1.122 30 H CA -0.162 55.684 56.048 -0.336 0.000 1.293 30 H CB 0.495 30.119 29.762 -0.230 0.000 1.415 30 H HN -0.013 nan 8.280 nan 0.000 0.472 31 L N 2.980 123.991 121.223 -0.354 0.000 2.042 31 L HA -0.206 4.091 4.340 -0.072 0.000 0.210 31 L C 2.237 179.027 176.870 -0.132 0.000 1.076 31 L CA 1.678 56.392 54.840 -0.211 0.000 0.749 31 L CB -0.479 41.445 42.059 -0.226 0.000 0.893 31 L HN 0.517 nan 8.230 nan 0.000 0.432 32 T N -0.572 113.855 114.554 -0.212 0.000 2.857 32 T HA -0.069 4.238 4.350 -0.072 0.000 0.266 32 T C 1.869 176.629 174.700 0.100 0.000 1.048 32 T CA 1.115 63.183 62.100 -0.053 0.000 1.139 32 T CB -0.490 68.339 68.868 -0.064 0.000 0.874 32 T HN 0.548 nan 8.240 nan 0.000 0.455 33 G N 1.528 110.529 108.800 0.335 0.000 2.446 33 G HA2 -0.264 3.653 3.960 -0.072 0.000 0.217 33 G HA3 -0.264 3.653 3.960 -0.072 0.000 0.217 33 G C 1.450 176.493 174.900 0.238 0.000 1.168 33 G CA 1.302 46.571 45.100 0.282 0.000 0.771 33 G HN 0.532 nan 8.290 nan 0.000 0.551 34 E N 1.514 121.860 120.200 0.243 0.000 2.085 34 E HA -0.176 4.131 4.350 -0.072 0.000 0.194 34 E C 2.619 179.257 176.600 0.063 0.000 0.994 34 E CA 2.074 58.599 56.400 0.208 0.000 0.801 34 E CB -0.426 29.346 29.700 0.119 0.000 0.743 34 E HN 0.480 nan 8.360 nan 0.000 0.453 35 S N -1.024 114.691 115.700 0.025 0.000 2.470 35 S HA 0.050 4.477 4.470 -0.072 0.000 0.225 35 S C 1.643 176.228 174.600 -0.024 0.000 1.006 35 S CA 0.599 58.793 58.200 -0.010 0.000 0.934 35 S CB -0.020 63.168 63.200 -0.021 0.000 0.778 35 S HN 0.310 nan 8.310 nan 0.000 0.517 36 E N 1.351 121.540 120.200 -0.019 0.000 2.481 36 E HA 0.118 4.425 4.350 -0.072 0.000 0.198 36 E C 0.301 176.859 176.600 -0.069 0.000 1.027 36 E CA -0.290 56.091 56.400 -0.032 0.000 0.900 36 E CB 0.322 30.015 29.700 -0.012 0.000 0.993 36 E HN 0.656 nan 8.360 nan 0.000 0.482 37 K N 1.741 122.066 120.400 -0.125 0.000 2.440 37 K HA 0.028 4.305 4.320 -0.072 0.000 0.270 37 K C -0.161 176.323 176.600 -0.192 0.000 0.980 37 K CA 0.413 56.532 56.287 -0.279 0.000 0.953 37 K CB 0.754 32.846 32.500 -0.680 0.000 0.925 37 K HN -0.233 nan 8.250 nan 0.000 0.497 38 K N 1.102 121.386 120.400 -0.194 0.000 2.331 38 K HA 0.290 4.567 4.320 -0.072 0.000 0.238 38 K C -1.450 175.114 176.600 -0.060 0.000 1.058 38 K CA -0.998 55.226 56.287 -0.106 0.000 0.871 38 K CB 1.115 33.550 32.500 -0.108 0.000 1.292 38 K HN 0.600 nan 8.250 nan 0.000 0.470 39 Y N 0.713 120.915 120.300 -0.163 0.000 2.445 39 Y HA 0.210 4.717 4.550 -0.071 0.000 0.332 39 Y C -1.204 174.619 175.900 -0.128 0.000 1.037 39 Y CA -0.782 57.235 58.100 -0.138 0.000 1.296 39 Y CB 0.958 39.364 38.460 -0.089 0.000 1.099 39 Y HN 0.199 nan 8.280 nan 0.000 0.496 40 V N 7.000 126.582 119.914 -0.554 0.000 2.397 40 V HA 0.172 4.249 4.120 -0.072 0.000 0.262 40 V C 1.030 176.710 176.094 -0.690 0.000 1.047 40 V CA 0.973 62.984 62.300 -0.483 0.000 1.003 40 V CB 0.333 31.897 31.823 -0.432 0.000 1.037 40 V HN 0.972 nan 8.190 nan 0.000 0.480 41 A N 4.053 126.607 122.820 -0.444 0.000 2.123 41 A HA -0.019 4.258 4.320 -0.072 0.000 0.214 41 A C 2.120 179.638 177.584 -0.110 0.000 1.152 41 A CA 1.123 52.994 52.037 -0.276 0.000 0.728 41 A CB -0.231 18.860 19.000 0.152 0.000 0.814 41 A HN 0.827 nan 8.150 nan 0.000 0.464 42 T N -3.228 111.271 114.554 -0.091 0.000 3.148 42 T HA 0.305 4.612 4.350 -0.072 0.000 0.253 42 T C 0.964 175.659 174.700 -0.008 0.000 1.134 42 T CA 0.798 62.884 62.100 -0.023 0.000 1.051 42 T CB -0.162 68.704 68.868 -0.003 0.000 0.959 42 T HN 0.272 nan 8.240 nan 0.000 0.525 43 L N -0.505 120.688 121.223 -0.050 0.000 3.500 43 L HA 0.399 4.696 4.340 -0.072 0.000 0.320 43 L C 1.150 178.023 176.870 0.004 0.000 1.205 43 L CA -0.061 54.792 54.840 0.022 0.000 1.117 43 L CB 0.443 42.558 42.059 0.094 0.000 1.542 43 L HN 0.443 nan 8.230 nan 0.000 0.622 44 G N 1.986 110.721 108.800 -0.109 0.000 2.374 44 G HA2 -0.185 3.732 3.960 -0.072 0.000 0.289 44 G HA3 -0.185 3.732 3.960 -0.072 0.000 0.289 44 G C -0.610 174.259 174.900 -0.052 0.000 1.004 44 G CA 0.316 45.372 45.100 -0.073 0.000 1.292 44 G HN 0.103 nan 8.290 nan 0.000 0.502 45 V N 1.069 120.830 119.914 -0.255 0.000 2.789 45 V HA 0.336 4.413 4.120 -0.072 0.000 0.300 45 V C -0.131 175.831 176.094 -0.220 0.000 1.184 45 V CA -0.959 61.275 62.300 -0.110 0.000 0.930 45 V CB 2.075 33.880 31.823 -0.031 0.000 1.041 45 V HN 0.552 nan 8.190 nan 0.000 0.430 46 E N 3.071 123.277 120.200 0.011 0.000 2.115 46 E HA 0.483 4.790 4.350 -0.072 0.000 0.282 46 E C -0.828 175.733 176.600 -0.065 0.000 0.987 46 E CA -0.376 56.027 56.400 0.006 0.000 0.797 46 E CB 2.082 31.873 29.700 0.152 0.000 1.086 46 E HN 0.437 nan 8.360 nan 0.000 0.397 47 V N 4.748 124.497 119.914 -0.276 0.000 2.498 47 V HA 0.092 4.169 4.120 -0.072 0.000 0.279 47 V C -0.076 175.916 176.094 -0.170 0.000 1.048 47 V CA -0.339 61.805 62.300 -0.259 0.000 0.967 47 V CB 0.756 32.290 31.823 -0.482 0.000 0.988 47 V HN 0.678 nan 8.190 nan 0.000 0.473 48 H N 5.455 124.540 119.070 0.026 0.000 2.718 48 H HA 0.285 4.798 4.556 -0.072 0.000 0.295 48 H C -2.538 172.828 175.328 0.064 0.000 1.051 48 H CA -1.973 54.108 56.048 0.055 0.000 1.260 48 H CB 1.822 31.639 29.762 0.090 0.000 1.403 48 H HN 0.424 nan 8.280 nan 0.000 0.488 49 P HA 0.054 nan 4.420 nan 0.000 0.268 49 P C -0.142 177.165 177.300 0.013 0.000 1.282 49 P CA 0.052 63.197 63.100 0.074 0.000 0.880 49 P CB 0.193 31.911 31.700 0.031 0.000 0.971 50 L N 4.360 125.557 121.223 -0.044 0.000 2.272 50 L HA 0.314 4.611 4.340 -0.072 0.000 0.284 50 L C 0.185 176.881 176.870 -0.290 0.000 1.045 50 L CA -0.964 53.594 54.840 -0.469 0.000 0.842 50 L CB 0.992 42.726 42.059 -0.542 0.000 1.224 50 L HN 0.044 nan 8.230 nan 0.000 0.430 51 V N 3.730 123.458 119.914 -0.310 0.000 2.498 51 V HA 0.326 4.403 4.120 -0.072 0.000 0.279 51 V C -0.127 175.682 176.094 -0.476 0.000 1.048 51 V CA 0.021 62.176 62.300 -0.241 0.000 0.967 51 V CB 1.136 32.832 31.823 -0.211 0.000 0.988 51 V HN 0.338 nan 8.190 nan 0.000 0.473 52 F N 2.622 122.365 119.950 -0.346 0.000 2.532 52 F HA 0.509 4.993 4.527 -0.072 0.000 0.321 52 F C 0.364 175.907 175.800 -0.428 0.000 1.089 52 F CA -0.712 57.002 58.000 -0.476 0.000 0.926 52 F CB 1.559 40.110 39.000 -0.748 0.000 1.168 52 F HN 0.431 nan 8.300 nan 0.000 0.459 53 H N 1.457 120.549 119.070 0.038 0.000 2.641 53 H HA 0.259 4.772 4.556 -0.071 0.000 0.295 53 H C 0.100 175.593 175.328 0.274 0.000 1.070 53 H CA -0.256 55.867 56.048 0.124 0.000 1.257 53 H CB 1.097 30.898 29.762 0.066 0.000 1.393 53 H HN 0.648 nan 8.280 nan 0.000 0.464 54 T N -0.661 114.121 114.554 0.381 0.000 2.902 54 T HA 0.043 4.350 4.350 -0.072 0.000 0.280 54 T C 1.301 176.144 174.700 0.238 0.000 0.992 54 T CA -0.935 61.395 62.100 0.384 0.000 1.015 54 T CB 0.908 69.966 68.868 0.317 0.000 1.044 54 T HN 0.708 nan 8.240 nan 0.000 0.520 55 N N 0.191 118.999 118.700 0.179 0.000 2.635 55 N HA -0.116 4.581 4.740 -0.072 0.000 0.191 55 N C 1.680 177.247 175.510 0.094 0.000 1.155 55 N CA 0.066 53.187 53.050 0.119 0.000 0.927 55 N CB -0.049 38.489 38.487 0.086 0.000 0.976 55 N HN 0.510 nan 8.380 nan 0.000 0.448 56 R N -0.210 120.352 120.500 0.104 0.000 2.335 56 R HA 0.289 4.586 4.340 -0.072 0.000 0.210 56 R C 0.279 176.630 176.300 0.085 0.000 0.892 56 R CA 0.499 56.647 56.100 0.079 0.000 1.048 56 R CB 0.930 31.272 30.300 0.069 0.000 1.067 56 R HN 0.354 nan 8.270 nan 0.000 0.524 57 G N -0.310 108.561 108.800 0.118 0.000 2.334 57 G HA2 -0.058 3.859 3.960 -0.072 0.000 0.315 57 G HA3 -0.058 3.859 3.960 -0.072 0.000 0.315 57 G C -3.001 171.981 174.900 0.136 0.000 1.284 57 G CA -1.238 43.933 45.100 0.119 0.000 0.985 57 G HN -0.136 nan 8.290 nan 0.000 0.504 58 P HA 0.531 nan 4.420 nan 0.000 0.276 58 P C -0.112 177.163 177.300 -0.041 0.000 1.235 58 P CA -0.156 62.931 63.100 -0.022 0.000 0.772 58 P CB 0.744 32.435 31.700 -0.015 0.000 0.871 59 I N -0.865 119.675 120.570 -0.051 0.000 2.582 59 I HA 0.577 4.705 4.170 -0.072 0.000 0.292 59 I C -0.785 175.273 176.117 -0.098 0.000 1.066 59 I CA -1.172 60.084 61.300 -0.073 0.000 1.053 59 I CB 2.848 40.852 38.000 0.008 0.000 1.241 59 I HN 0.072 nan 8.210 nan 0.000 0.421 60 K N 5.665 125.957 120.400 -0.180 0.000 2.293 60 K HA 0.466 4.743 4.320 -0.072 0.000 0.267 60 K C -1.718 174.831 176.600 -0.085 0.000 1.010 60 K CA -0.605 55.626 56.287 -0.092 0.000 0.875 60 K CB 1.014 33.463 32.500 -0.085 0.000 1.106 60 K HN 0.567 nan 8.250 nan 0.000 0.450 61 F N 2.944 123.035 119.950 0.235 0.000 2.404 61 F HA 0.208 4.692 4.527 -0.072 0.000 0.358 61 F C 0.554 176.492 175.800 0.231 0.000 1.120 61 F CA -0.390 57.791 58.000 0.302 0.000 1.144 61 F CB 0.726 39.948 39.000 0.369 0.000 1.133 61 F HN 0.451 nan 8.300 nan 0.000 0.495 62 N N 2.965 121.904 118.700 0.399 0.000 2.807 62 N HA 0.204 4.901 4.740 -0.072 0.000 0.259 62 N C -1.017 174.777 175.510 0.473 0.000 1.149 62 N CA -0.383 52.879 53.050 0.352 0.000 1.042 62 N CB 0.613 39.285 38.487 0.308 0.000 1.367 62 N HN 0.222 nan 8.380 nan 0.000 0.516 63 V N 2.350 122.525 119.914 0.434 0.000 2.439 63 V HA 0.012 4.089 4.120 -0.072 0.000 0.271 63 V C -0.116 176.267 176.094 0.483 0.000 1.040 63 V CA -0.333 62.235 62.300 0.446 0.000 1.002 63 V CB -0.298 31.752 31.823 0.378 0.000 1.000 63 V HN 0.552 nan 8.190 nan 0.000 0.477 64 W N 3.731 125.102 121.300 0.118 0.000 2.387 64 W HA 0.435 5.052 4.660 -0.071 0.000 0.310 64 W C 0.207 176.856 176.519 0.216 0.000 1.181 64 W CA -0.798 56.601 57.345 0.091 0.000 1.333 64 W CB 0.338 29.684 29.460 -0.188 0.000 1.286 64 W HN 0.559 nan 8.180 nan 0.000 0.455 65 D N 1.821 122.461 120.400 0.400 0.000 2.185 65 D HA 0.333 4.930 4.640 -0.072 0.000 0.247 65 D C 0.134 176.606 176.300 0.288 0.000 1.027 65 D CA -0.338 53.853 54.000 0.319 0.000 0.861 65 D CB 1.294 42.240 40.800 0.243 0.000 1.202 65 D HN 0.204 nan 8.370 nan 0.000 0.453 66 T N 0.254 114.933 114.554 0.209 0.000 2.899 66 T HA 0.467 4.775 4.350 -0.072 0.000 0.295 66 T C 0.748 175.535 174.700 0.146 0.000 1.033 66 T CA -0.599 61.587 62.100 0.143 0.000 1.084 66 T CB 1.504 70.385 68.868 0.022 0.000 0.979 66 T HN 0.339 nan 8.240 nan 0.000 0.532 67 A N 0.853 123.762 122.820 0.148 0.000 2.579 67 A HA 0.611 4.888 4.320 -0.072 0.000 0.273 67 A C 1.736 179.416 177.584 0.160 0.000 1.363 67 A CA 0.001 52.138 52.037 0.168 0.000 0.953 67 A CB -1.503 17.620 19.000 0.204 0.000 1.034 67 A HN 2.109 nan 8.150 nan 0.000 0.536 68 G N -1.042 107.839 108.800 0.135 0.000 2.175 68 G HA2 -0.311 3.606 3.960 -0.072 0.000 0.244 68 G HA3 -0.311 3.606 3.960 -0.072 0.000 0.244 68 G C 0.731 175.751 174.900 0.200 0.000 0.982 68 G CA 0.519 45.705 45.100 0.143 0.000 0.641 68 G HN 0.495 nan 8.290 nan 0.000 0.527 69 Q N 0.698 120.626 119.800 0.213 0.000 2.508 69 Q HA 0.049 4.346 4.340 -0.072 0.000 0.214 69 Q C 2.372 178.525 176.000 0.255 0.000 0.979 69 Q CA 1.535 57.523 55.803 0.308 0.000 0.911 69 Q CB -0.069 28.785 28.738 0.195 0.000 0.969 69 Q HN 0.858 nan 8.270 nan 0.000 0.504 70 E N 0.713 120.989 120.200 0.126 0.000 2.285 70 E HA -0.161 4.146 4.350 -0.072 0.000 0.194 70 E C 0.922 177.532 176.600 0.017 0.000 0.997 70 E CA 0.760 57.262 56.400 0.170 0.000 0.845 70 E CB -0.083 29.756 29.700 0.232 0.000 0.782 70 E HN 0.342 nan 8.360 nan 0.000 0.491 71 K N 0.361 120.581 120.400 -0.301 0.000 2.280 71 K HA -0.049 4.228 4.320 -0.072 0.000 0.202 71 K C 0.564 176.784 176.600 -0.633 0.000 1.047 71 K CA 0.977 56.906 56.287 -0.597 0.000 0.942 71 K CB -0.186 31.727 32.500 -0.977 0.000 0.739 71 K HN 0.225 nan 8.250 nan 0.000 0.457 72 F N 0.274 120.262 119.950 0.062 0.000 2.855 72 F HA 0.397 4.878 4.527 -0.076 0.000 0.317 72 F C 0.758 176.575 175.800 0.029 0.000 1.169 72 F CA -0.595 57.429 58.000 0.039 0.000 1.299 72 F CB 1.002 40.024 39.000 0.036 0.000 0.962 72 F HN 0.026 nan 8.300 nan 0.000 0.506 73 G N -0.241 108.631 108.800 0.120 0.000 2.331 73 G HA2 0.301 4.218 3.960 -0.072 0.000 0.402 73 G HA3 0.301 4.218 3.960 -0.072 0.000 0.402 73 G C -0.449 174.474 174.900 0.039 0.000 1.275 73 G CA -0.657 44.478 45.100 0.059 0.000 1.003 73 G HN 0.476 nan 8.290 nan 0.000 0.500 74 G N -1.068 107.726 108.800 -0.009 0.000 2.507 74 G HA2 0.640 4.557 3.960 -0.072 0.000 0.271 74 G HA3 0.640 4.557 3.960 -0.072 0.000 0.271 74 G C 0.317 175.288 174.900 0.118 0.000 1.189 74 G CA -0.564 44.536 45.100 0.000 0.000 0.859 74 G HN 0.820 nan 8.290 nan 0.000 0.542 75 L N 0.165 121.515 121.223 0.212 0.000 2.439 75 L HA 0.437 4.734 4.340 -0.072 0.000 0.261 75 L C 0.776 177.796 176.870 0.249 0.000 1.153 75 L CA -0.742 54.191 54.840 0.155 0.000 0.808 75 L CB 0.888 42.886 42.059 -0.102 0.000 1.126 75 L HN 0.455 nan 8.230 nan 0.000 0.460 76 R N 0.427 121.039 120.500 0.186 0.000 2.490 76 R HA 0.106 4.403 4.340 -0.072 0.000 0.278 76 R C 0.406 176.883 176.300 0.295 0.000 1.069 76 R CA -0.693 55.533 56.100 0.209 0.000 1.080 76 R CB 0.504 30.897 30.300 0.154 0.000 1.030 76 R HN 0.492 nan 8.270 nan 0.000 0.491 77 D N 1.952 122.508 120.400 0.261 0.000 2.149 77 D HA -0.172 4.425 4.640 -0.072 0.000 0.194 77 D C 1.937 178.368 176.300 0.218 0.000 1.001 77 D CA 1.917 56.078 54.000 0.267 0.000 0.849 77 D CB -0.480 40.412 40.800 0.153 0.000 0.939 77 D HN 0.874 nan 8.370 nan 0.000 0.449 78 G N -0.505 108.400 108.800 0.175 0.000 2.532 78 G HA2 -0.331 3.586 3.960 -0.072 0.000 0.222 78 G HA3 -0.331 3.586 3.960 -0.072 0.000 0.222 78 G C 1.501 176.495 174.900 0.157 0.000 1.102 78 G CA 0.986 46.179 45.100 0.154 0.000 0.742 78 G HN 0.405 nan 8.290 nan 0.000 0.577 79 Y N -0.357 119.958 120.300 0.024 0.000 2.269 79 Y HA 0.109 4.618 4.550 -0.068 0.000 0.294 79 Y C 2.308 177.986 175.900 -0.369 0.000 1.120 79 Y CA 0.961 58.993 58.100 -0.114 0.000 1.159 79 Y CB 0.131 38.478 38.460 -0.189 0.000 1.024 79 Y HN 0.192 nan 8.280 nan 0.000 0.532 80 Y N 0.416 120.741 120.300 0.041 0.000 2.519 80 Y HA 0.078 4.586 4.550 -0.069 0.000 0.287 80 Y C 0.876 176.654 175.900 -0.203 0.000 1.128 80 Y CA -0.078 57.975 58.100 -0.079 0.000 1.282 80 Y CB -0.413 38.097 38.460 0.085 0.000 1.027 80 Y HN -0.048 nan 8.280 nan 0.000 0.551 81 I N 1.344 121.884 120.570 -0.050 0.000 2.919 81 I HA -0.285 3.842 4.170 -0.072 0.000 0.303 81 I C 1.075 177.092 176.117 -0.166 0.000 1.221 81 I CA 0.856 62.113 61.300 -0.071 0.000 1.444 81 I CB 0.412 38.389 38.000 -0.038 0.000 1.331 81 I HN 0.323 nan 8.210 nan 0.000 0.572 82 Q N 2.574 122.324 119.800 -0.083 0.000 2.357 82 Q HA -0.269 4.028 4.340 -0.072 0.000 0.233 82 Q C 0.215 176.149 176.000 -0.110 0.000 0.868 82 Q CA 1.010 56.769 55.803 -0.075 0.000 1.272 82 Q CB -1.060 27.646 28.738 -0.053 0.000 1.757 82 Q HN 0.770 nan 8.270 nan 0.000 0.567 83 A N 0.241 122.964 122.820 -0.161 0.000 2.561 83 A HA 0.074 4.351 4.320 -0.072 0.000 0.234 83 A C 0.699 178.270 177.584 -0.021 0.000 1.055 83 A CA 0.980 52.935 52.037 -0.137 0.000 0.756 83 A CB 0.243 19.183 19.000 -0.099 0.000 0.986 83 A HN 0.446 nan 8.150 nan 0.000 0.505 84 Q N -0.252 119.568 119.800 0.033 0.000 2.149 84 Q HA 0.330 4.628 4.340 -0.072 0.000 0.221 84 Q C -0.423 175.613 176.000 0.059 0.000 0.807 84 Q CA 0.420 56.266 55.803 0.073 0.000 1.000 84 Q CB 0.743 29.577 28.738 0.160 0.000 1.157 84 Q HN 1.093 nan 8.270 nan 0.000 0.487 85 C N -3.459 115.882 119.300 0.068 0.000 3.034 85 C HA 0.914 5.331 4.460 -0.072 0.000 0.336 85 C C -1.528 173.505 174.990 0.072 0.000 1.304 85 C CA -0.977 58.084 59.018 0.070 0.000 1.197 85 C CB 0.746 28.533 27.740 0.078 0.000 1.373 85 C HN 0.198 nan 8.230 nan 0.000 0.459 86 A N 0.487 123.343 122.820 0.060 0.000 2.612 86 A HA 0.901 5.178 4.320 -0.072 0.000 0.293 86 A C -1.657 175.927 177.584 -0.000 0.000 1.075 86 A CA -0.546 51.522 52.037 0.051 0.000 0.680 86 A CB 1.041 20.096 19.000 0.092 0.000 1.279 86 A HN 1.296 nan 8.150 nan 0.000 0.411 87 I N 1.368 121.919 120.570 -0.032 0.000 2.498 87 I HA 0.428 4.555 4.170 -0.072 0.000 0.290 87 I C -0.926 175.143 176.117 -0.079 0.000 1.032 87 I CA -0.405 60.828 61.300 -0.112 0.000 1.073 87 I CB 1.857 39.718 38.000 -0.230 0.000 1.251 87 I HN 0.506 nan 8.210 nan 0.000 0.426 88 I N 6.350 126.891 120.570 -0.048 0.000 2.377 88 I HA 0.451 4.578 4.170 -0.072 0.000 0.293 88 I C -0.324 175.762 176.117 -0.052 0.000 0.987 88 I CA -0.351 60.933 61.300 -0.028 0.000 1.185 88 I CB 1.721 39.784 38.000 0.104 0.000 1.341 88 I HN 0.494 nan 8.210 nan 0.000 0.455 89 M N 7.343 126.874 119.600 -0.114 0.000 2.465 89 M HA 0.563 5.000 4.480 -0.072 0.000 0.316 89 M C -1.437 174.875 176.300 0.021 0.000 1.121 89 M CA -0.598 54.619 55.300 -0.139 0.000 0.934 89 M CB 1.928 34.372 32.600 -0.260 0.000 1.692 89 M HN 0.527 nan 8.290 nan 0.000 0.444 90 F N 0.423 120.350 119.950 -0.038 0.000 2.640 90 F HA 0.739 5.223 4.527 -0.070 0.000 0.324 90 F C -1.139 174.665 175.800 0.007 0.000 1.077 90 F CA -1.229 56.779 58.000 0.013 0.000 0.965 90 F CB 0.759 39.822 39.000 0.107 0.000 1.351 90 F HN 0.391 nan 8.300 nan 0.000 0.487 91 D N 1.003 121.503 120.400 0.167 0.000 2.280 91 D HA 0.273 4.870 4.640 -0.072 0.000 0.236 91 D C 0.868 177.264 176.300 0.159 0.000 1.082 91 D CA -0.527 53.505 54.000 0.053 0.000 0.834 91 D CB 1.973 42.814 40.800 0.068 0.000 1.100 91 D HN 0.636 nan 8.370 nan 0.000 0.486 92 V N 1.879 121.807 119.914 0.023 0.000 3.305 92 V HA -0.038 4.040 4.120 -0.072 0.000 0.269 92 V C 1.513 177.650 176.094 0.073 0.000 1.157 92 V CA 1.694 64.048 62.300 0.090 0.000 1.157 92 V CB -1.213 30.591 31.823 -0.032 0.000 0.772 92 V HN 0.681 nan 8.190 nan 0.000 0.498 93 T N -3.436 111.152 114.554 0.057 0.000 3.107 93 T HA 0.210 4.517 4.350 -0.072 0.000 0.249 93 T C 0.837 175.576 174.700 0.065 0.000 1.096 93 T CA 0.688 62.818 62.100 0.050 0.000 1.012 93 T CB -0.001 68.888 68.868 0.035 0.000 0.977 93 T HN 0.476 nan 8.240 nan 0.000 0.527 94 S N 0.330 116.088 115.700 0.097 0.000 2.652 94 S HA 0.405 4.832 4.470 -0.072 0.000 0.252 94 S C 0.976 175.651 174.600 0.126 0.000 1.219 94 S CA -0.911 57.347 58.200 0.097 0.000 1.151 94 S CB 0.625 63.879 63.200 0.091 0.000 1.080 94 S HN 0.345 nan 8.310 nan 0.000 0.481 95 R N 1.952 122.506 120.500 0.091 0.000 2.105 95 R HA -0.076 4.221 4.340 -0.072 0.000 0.239 95 R C 2.104 178.457 176.300 0.088 0.000 1.135 95 R CA 1.509 57.663 56.100 0.090 0.000 0.967 95 R CB -0.502 29.832 30.300 0.056 0.000 0.861 95 R HN 0.554 nan 8.270 nan 0.000 0.442 96 V N 1.642 121.594 119.914 0.062 0.000 2.407 96 V HA -0.238 3.840 4.120 -0.072 0.000 0.248 96 V C 2.444 178.564 176.094 0.043 0.000 1.055 96 V CA 2.593 64.913 62.300 0.034 0.000 1.049 96 V CB -0.492 31.345 31.823 0.024 0.000 0.662 96 V HN 0.584 nan 8.190 nan 0.000 0.455 97 T N -2.217 112.398 114.554 0.102 0.000 2.788 97 T HA -0.296 4.011 4.350 -0.072 0.000 0.268 97 T C 1.894 176.664 174.700 0.116 0.000 1.044 97 T CA 2.052 64.244 62.100 0.153 0.000 1.139 97 T CB -0.781 68.219 68.868 0.221 0.000 0.867 97 T HN 0.654 nan 8.240 nan 0.000 0.454 98 Y N 2.084 122.317 120.300 -0.113 0.000 2.263 98 Y HA 0.188 4.701 4.550 -0.062 0.000 0.292 98 Y C 2.284 177.988 175.900 -0.326 0.000 1.130 98 Y CA 0.984 58.797 58.100 -0.478 0.000 1.179 98 Y CB -0.206 37.845 38.460 -0.682 0.000 0.998 98 Y HN 0.142 nan 8.280 nan 0.000 0.532 99 K N -0.023 120.213 120.400 -0.274 0.000 2.288 99 K HA -0.094 4.183 4.320 -0.072 0.000 0.201 99 K C 1.137 177.560 176.600 -0.294 0.000 1.048 99 K CA 1.356 57.457 56.287 -0.310 0.000 0.956 99 K CB -0.206 32.214 32.500 -0.133 0.000 0.746 99 K HN 0.480 nan 8.250 nan 0.000 0.461 100 N N 0.017 118.601 118.700 -0.194 0.000 2.398 100 N HA -0.024 4.673 4.740 -0.072 0.000 0.188 100 N C 1.168 176.609 175.510 -0.116 0.000 1.122 100 N CA -0.248 52.712 53.050 -0.149 0.000 0.866 100 N CB 0.496 38.963 38.487 -0.034 0.000 0.970 100 N HN -0.118 nan 8.380 nan 0.000 0.462 101 V N 1.845 121.596 119.914 -0.272 0.000 2.295 101 V HA -0.145 3.932 4.120 -0.072 0.000 0.246 101 V C -0.713 175.089 176.094 -0.486 0.000 1.049 101 V CA 1.843 63.962 62.300 -0.301 0.000 1.024 101 V CB -0.952 30.519 31.823 -0.587 0.000 0.648 101 V HN 0.219 nan 8.190 nan 0.000 0.447 102 P HA -0.133 nan 4.420 nan 0.000 0.216 102 P C 1.233 178.417 177.300 -0.193 0.000 1.150 102 P CA 1.621 64.346 63.100 -0.625 0.000 0.837 102 P CB -0.203 31.229 31.700 -0.447 0.000 0.786 103 N N -1.595 116.968 118.700 -0.227 0.000 2.043 103 N HA -0.202 4.495 4.740 -0.072 0.000 0.193 103 N C 1.649 177.035 175.510 -0.208 0.000 1.037 103 N CA 1.214 54.117 53.050 -0.245 0.000 0.851 103 N CB -0.551 37.704 38.487 -0.387 0.000 1.027 103 N HN 0.202 nan 8.380 nan 0.000 0.422 104 W N 0.848 122.113 121.300 -0.059 0.000 2.355 104 W HA -0.140 4.515 4.660 -0.009 0.000 0.309 104 W C 2.602 179.138 176.519 0.028 0.000 1.206 104 W CA 0.917 58.263 57.345 0.003 0.000 1.284 104 W CB -0.712 28.763 29.460 0.024 0.000 1.145 104 W HN 0.282 nan 8.180 nan 0.000 0.502 105 H N 1.212 120.392 119.070 0.182 0.000 2.353 105 H HA -0.212 4.297 4.556 -0.077 0.000 0.298 105 H C 2.319 177.708 175.328 0.102 0.000 1.103 105 H CA 2.337 58.491 56.048 0.176 0.000 1.293 105 H CB -0.219 29.715 29.762 0.285 0.000 1.372 105 H HN 0.159 nan 8.280 nan 0.000 0.501 106 R N 0.413 121.008 120.500 0.158 0.000 2.070 106 R HA -0.120 4.177 4.340 -0.072 0.000 0.233 106 R C 1.649 177.897 176.300 -0.086 0.000 1.137 106 R CA 1.951 58.078 56.100 0.046 0.000 0.945 106 R CB -0.164 30.155 30.300 0.031 0.000 0.845 106 R HN 0.263 nan 8.270 nan 0.000 0.430 107 D N 0.639 120.972 120.400 -0.111 0.000 2.354 107 D HA -0.148 4.449 4.640 -0.072 0.000 0.216 107 D C 1.618 177.652 176.300 -0.443 0.000 0.970 107 D CA 0.643 54.514 54.000 -0.216 0.000 0.905 107 D CB 0.017 40.719 40.800 -0.162 0.000 0.903 107 D HN 0.213 nan 8.370 nan 0.000 0.508 108 L N -0.009 121.023 121.223 -0.319 0.000 2.194 108 L HA -0.008 4.289 4.340 -0.072 0.000 0.197 108 L C 2.271 178.981 176.870 -0.267 0.000 1.106 108 L CA 0.927 55.559 54.840 -0.346 0.000 0.785 108 L CB -0.770 41.233 42.059 -0.094 0.000 0.960 108 L HN -0.186 nan 8.230 nan 0.000 0.465 109 V N 1.047 120.807 119.914 -0.255 0.000 2.317 109 V HA -0.370 3.707 4.120 -0.072 0.000 0.251 109 V C 2.818 178.836 176.094 -0.126 0.000 1.065 109 V CA 2.263 64.451 62.300 -0.187 0.000 1.049 109 V CB -0.934 30.771 31.823 -0.196 0.000 0.651 109 V HN 0.568 nan 8.190 nan 0.000 0.450 110 R N -0.311 120.107 120.500 -0.138 0.000 2.117 110 R HA -0.175 4.122 4.340 -0.072 0.000 0.243 110 R C 1.961 178.200 176.300 -0.102 0.000 1.143 110 R CA 2.209 58.245 56.100 -0.108 0.000 0.968 110 R CB -0.169 30.061 30.300 -0.117 0.000 0.863 110 R HN 0.463 nan 8.270 nan 0.000 0.444 111 V N -0.496 119.329 119.914 -0.147 0.000 2.949 111 V HA -0.005 4.072 4.120 -0.072 0.000 0.245 111 V C 0.641 176.706 176.094 -0.049 0.000 1.086 111 V CA 0.617 62.865 62.300 -0.087 0.000 1.097 111 V CB 0.663 32.432 31.823 -0.090 0.000 0.762 111 V HN 0.372 nan 8.190 nan 0.000 0.470 112 C N 2.468 121.729 119.300 -0.066 0.000 2.288 112 C HA 0.411 4.828 4.460 -0.072 0.000 0.328 112 C C 0.214 175.181 174.990 -0.037 0.000 1.071 112 C CA -1.461 57.539 59.018 -0.030 0.000 1.594 112 C CB -1.288 26.449 27.740 -0.005 0.000 1.700 112 C HN 0.427 nan 8.230 nan 0.000 0.436 113 E N 1.955 122.138 120.200 -0.028 0.000 2.820 113 E HA -0.116 4.191 4.350 -0.072 0.000 0.251 113 E C 0.318 176.913 176.600 -0.009 0.000 0.944 113 E CA 0.591 56.979 56.400 -0.019 0.000 0.955 113 E CB 0.002 29.696 29.700 -0.010 0.000 0.904 113 E HN 0.627 nan 8.360 nan 0.000 0.513 114 N N 1.450 120.147 118.700 -0.006 0.000 2.607 114 N HA -0.205 4.492 4.740 -0.072 0.000 0.285 114 N C -0.924 174.596 175.510 0.018 0.000 1.151 114 N CA 0.738 53.795 53.050 0.013 0.000 0.749 114 N CB -1.097 37.399 38.487 0.015 0.000 0.923 114 N HN 0.599 nan 8.380 nan 0.000 0.552 115 I N -1.600 118.984 120.570 0.023 0.000 2.846 115 I HA 0.773 4.900 4.170 -0.072 0.000 0.307 115 I C -2.270 173.887 176.117 0.068 0.000 1.053 115 I CA -2.578 58.742 61.300 0.033 0.000 1.050 115 I CB 2.067 40.084 38.000 0.028 0.000 1.239 115 I HN -0.106 nan 8.210 nan 0.000 0.439 116 P HA 0.401 nan 4.420 nan 0.000 0.271 116 P C -0.993 176.423 177.300 0.193 0.000 1.216 116 P CA 0.276 63.478 63.100 0.170 0.000 0.771 116 P CB 0.496 32.264 31.700 0.115 0.000 0.864 117 I N 1.945 122.658 120.570 0.238 0.000 2.619 117 I HA 0.377 4.504 4.170 -0.072 0.000 0.292 117 I C -0.712 175.423 176.117 0.030 0.000 1.100 117 I CA -1.163 60.222 61.300 0.142 0.000 1.043 117 I CB 2.496 40.596 38.000 0.166 0.000 1.239 117 I HN -0.051 nan 8.210 nan 0.000 0.420 118 V N 5.545 125.426 119.914 -0.055 0.000 2.495 118 V HA 0.427 4.504 4.120 -0.072 0.000 0.298 118 V C -0.489 175.534 176.094 -0.118 0.000 1.031 118 V CA -0.724 61.446 62.300 -0.217 0.000 0.871 118 V CB 2.145 33.819 31.823 -0.248 0.000 0.988 118 V HN 0.437 nan 8.190 nan 0.000 0.432 119 L N 4.786 125.962 121.223 -0.080 0.000 2.289 119 L HA 0.691 4.988 4.340 -0.072 0.000 0.285 119 L C -0.544 176.328 176.870 0.005 0.000 1.049 119 L CA 0.356 55.263 54.840 0.111 0.000 0.804 119 L CB 1.106 43.361 42.059 0.328 0.000 1.195 119 L HN 0.802 nan 8.230 nan 0.000 0.428 120 C N 3.537 122.804 119.300 -0.055 0.000 2.396 120 C HA 0.726 5.143 4.460 -0.072 0.000 0.321 120 C C 0.559 175.227 174.990 -0.537 0.000 1.233 120 C CA -0.821 57.982 59.018 -0.359 0.000 1.440 120 C CB 1.019 28.473 27.740 -0.478 0.000 2.110 120 C HN 0.990 nan 8.230 nan 0.000 0.473 121 G N 3.275 111.719 108.800 -0.593 0.000 2.475 121 G HA2 0.328 4.245 3.960 -0.072 0.000 0.322 121 G HA3 0.328 4.245 3.960 -0.072 0.000 0.322 121 G C -0.289 174.305 174.900 -0.511 0.000 1.044 121 G CA 0.045 44.634 45.100 -0.851 0.000 1.047 121 G HN 0.721 nan 8.290 nan 0.000 0.436 122 N N 1.424 119.831 118.700 -0.489 0.000 2.408 122 N HA 0.189 4.886 4.740 -0.072 0.000 0.260 122 N C 0.792 176.204 175.510 -0.163 0.000 1.242 122 N CA -0.259 52.638 53.050 -0.256 0.000 0.959 122 N CB 0.417 38.777 38.487 -0.211 0.000 1.201 122 N HN 0.535 nan 8.380 nan 0.000 0.511 123 K N -0.784 119.574 120.400 -0.069 0.000 3.291 123 K HA -0.122 4.155 4.320 -0.072 0.000 0.290 123 K C 0.731 177.296 176.600 -0.058 0.000 1.235 123 K CA 0.701 56.965 56.287 -0.038 0.000 0.848 123 K CB -2.213 30.267 32.500 -0.033 0.000 1.295 123 K HN 0.428 nan 8.250 nan 0.000 0.497 124 V N -1.622 118.245 119.914 -0.078 0.000 3.444 124 V HA -0.175 3.902 4.120 -0.072 0.000 0.271 124 V C 1.978 178.024 176.094 -0.080 0.000 1.188 124 V CA 1.768 63.970 62.300 -0.164 0.000 1.168 124 V CB -0.378 31.323 31.823 -0.203 0.000 0.810 124 V HN 0.392 nan 8.190 nan 0.000 0.500 125 D N 1.135 121.519 120.400 -0.027 0.000 2.183 125 D HA -0.068 4.529 4.640 -0.072 0.000 0.203 125 D C 0.982 177.297 176.300 0.026 0.000 0.969 125 D CA 0.368 54.366 54.000 -0.003 0.000 0.842 125 D CB -0.089 40.715 40.800 0.007 0.000 0.957 125 D HN 0.531 nan 8.370 nan 0.000 0.484 126 I N 1.608 122.192 120.570 0.023 0.000 2.648 126 I HA -0.054 4.074 4.170 -0.072 0.000 0.284 126 I C 1.799 177.959 176.117 0.071 0.000 1.153 126 I CA -0.271 61.051 61.300 0.036 0.000 1.426 126 I CB 1.002 39.017 38.000 0.025 0.000 1.381 126 I HN -0.167 nan 8.210 nan 0.000 0.571 127 K N 3.282 123.721 120.400 0.064 0.000 1.984 127 K HA -0.125 4.152 4.320 -0.072 0.000 0.209 127 K C 0.738 177.392 176.600 0.090 0.000 1.046 127 K CA 1.061 57.395 56.287 0.078 0.000 0.934 127 K CB -0.088 32.438 32.500 0.043 0.000 0.717 127 K HN 0.634 nan 8.250 nan 0.000 0.438 128 D N 2.129 122.566 120.400 0.062 0.000 2.441 128 D HA -0.041 4.556 4.640 -0.072 0.000 0.243 128 D C -0.452 175.888 176.300 0.066 0.000 1.257 128 D CA 0.101 54.137 54.000 0.059 0.000 1.027 128 D CB 0.180 41.004 40.800 0.041 0.000 1.084 128 D HN 0.059 nan 8.370 nan 0.000 0.514 129 R N 2.702 123.259 120.500 0.095 0.000 2.459 129 R HA 0.130 4.427 4.340 -0.072 0.000 0.281 129 R C 0.756 177.095 176.300 0.066 0.000 1.050 129 R CA -0.540 55.608 56.100 0.079 0.000 1.055 129 R CB 0.960 31.327 30.300 0.113 0.000 1.045 129 R HN 0.117 nan 8.270 nan 0.000 0.495 130 K N 2.066 122.495 120.400 0.049 0.000 2.306 130 K HA 0.132 4.409 4.320 -0.072 0.000 0.200 130 K C 0.181 176.795 176.600 0.023 0.000 1.083 130 K CA 0.544 56.855 56.287 0.040 0.000 0.959 130 K CB 0.529 33.054 32.500 0.041 0.000 0.994 130 K HN 0.377 nan 8.250 nan 0.000 0.492 131 V N 4.954 124.880 119.914 0.021 0.000 2.258 131 V HA 0.133 4.210 4.120 -0.072 0.000 0.258 131 V C 0.372 176.445 176.094 -0.036 0.000 1.121 131 V CA -0.622 61.655 62.300 -0.038 0.000 0.942 131 V CB 0.152 31.950 31.823 -0.041 0.000 1.170 131 V HN 0.051 nan 8.190 nan 0.000 0.487 132 K N 2.480 122.868 120.400 -0.020 0.000 2.156 132 K HA 0.382 4.659 4.320 -0.072 0.000 0.242 132 K C 1.626 178.212 176.600 -0.023 0.000 1.033 132 K CA 0.351 56.654 56.287 0.026 0.000 0.878 132 K CB 0.602 33.134 32.500 0.054 0.000 1.057 132 K HN 0.445 nan 8.250 nan 0.000 0.505 133 A N 1.367 124.207 122.820 0.033 0.000 1.933 133 A HA -0.180 4.097 4.320 -0.072 0.000 0.218 133 A C 1.925 179.482 177.584 -0.045 0.000 1.175 133 A CA 1.601 53.640 52.037 0.004 0.000 0.628 133 A CB -0.316 18.730 19.000 0.075 0.000 0.814 133 A HN 0.684 nan 8.150 nan 0.000 0.444 134 K N 0.167 120.551 120.400 -0.026 0.000 2.147 134 K HA -0.075 4.202 4.320 -0.072 0.000 0.205 134 K C 2.066 178.626 176.600 -0.067 0.000 1.049 134 K CA 1.487 57.753 56.287 -0.035 0.000 0.936 134 K CB -0.164 32.325 32.500 -0.018 0.000 0.722 134 K HN 0.454 nan 8.250 nan 0.000 0.446 135 S N 1.123 116.756 115.700 -0.113 0.000 2.436 135 S HA 0.045 4.472 4.470 -0.072 0.000 0.228 135 S C 0.932 175.367 174.600 -0.274 0.000 1.014 135 S CA 0.378 58.476 58.200 -0.169 0.000 0.950 135 S CB -0.108 62.961 63.200 -0.219 0.000 0.784 135 S HN 0.195 nan 8.310 nan 0.000 0.504 136 I N 2.157 122.533 120.570 -0.324 0.000 2.421 136 I HA 0.135 4.262 4.170 -0.072 0.000 0.291 136 I C 0.388 176.480 176.117 -0.041 0.000 1.089 136 I CA 0.005 61.087 61.300 -0.362 0.000 1.354 136 I CB 0.589 38.255 38.000 -0.556 0.000 1.413 136 I HN -0.022 nan 8.210 nan 0.000 0.513 137 V N 5.679 125.670 119.914 0.129 0.000 3.264 137 V HA -0.082 3.995 4.120 -0.072 0.000 0.262 137 V C 1.219 177.351 176.094 0.064 0.000 1.616 137 V CA -0.012 62.321 62.300 0.055 0.000 1.033 137 V CB 0.140 31.977 31.823 0.023 0.000 0.865 137 V HN 0.680 nan 8.190 nan 0.000 0.420 138 F N 2.695 122.694 119.950 0.082 0.000 2.120 138 F HA -0.266 4.220 4.527 -0.070 0.000 0.300 138 F C 2.610 178.380 175.800 -0.051 0.000 1.095 138 F CA 2.647 60.629 58.000 -0.031 0.000 1.249 138 F CB -0.235 38.714 39.000 -0.085 0.000 0.995 138 F HN 0.548 nan 8.300 nan 0.000 0.480 139 H N -0.963 118.049 119.070 -0.096 0.000 2.524 139 H HA 0.007 4.519 4.556 -0.073 0.000 0.282 139 H C 2.073 177.281 175.328 -0.199 0.000 1.016 139 H CA 0.881 56.825 56.048 -0.174 0.000 1.270 139 H CB -0.569 29.150 29.762 -0.072 0.000 1.394 139 H HN 0.096 nan 8.280 nan 0.000 0.568 140 R N 1.317 121.368 120.500 -0.748 0.000 2.113 140 R HA -0.083 4.214 4.340 -0.072 0.000 0.244 140 R C 0.589 176.685 176.300 -0.341 0.000 1.142 140 R CA 1.119 56.894 56.100 -0.542 0.000 0.953 140 R CB -0.468 29.605 30.300 -0.378 0.000 0.860 140 R HN 0.369 nan 8.270 nan 0.000 0.438 141 K N 0.545 120.733 120.400 -0.353 0.000 2.219 141 K HA 0.132 4.409 4.320 -0.072 0.000 0.258 141 K C 0.605 177.042 176.600 -0.272 0.000 1.008 141 K CA -0.081 56.023 56.287 -0.305 0.000 0.928 141 K CB 0.518 32.793 32.500 -0.376 0.000 0.983 141 K HN 0.020 nan 8.250 nan 0.000 0.484 142 K N -0.032 120.260 120.400 -0.180 0.000 2.311 142 K HA -0.308 3.969 4.320 -0.072 0.000 0.220 142 K C -0.216 176.366 176.600 -0.030 0.000 1.535 142 K CA 1.496 57.720 56.287 -0.105 0.000 0.473 142 K CB -0.844 31.578 32.500 -0.130 0.000 0.750 142 K HN 0.729 nan 8.250 nan 0.000 0.752 143 N N 0.620 119.335 118.700 0.025 0.000 2.646 143 N HA 0.254 4.951 4.740 -0.072 0.000 0.296 143 N C -1.905 173.692 175.510 0.146 0.000 1.886 143 N CA -0.145 52.982 53.050 0.128 0.000 0.855 143 N CB 0.503 39.078 38.487 0.148 0.000 1.336 143 N HN 0.318 nan 8.380 nan 0.000 0.496 144 L N 1.913 123.147 121.223 0.019 0.000 2.417 144 L HA 0.404 4.701 4.340 -0.072 0.000 0.259 144 L C -0.058 176.696 176.870 -0.193 0.000 1.023 144 L CA -0.499 54.304 54.840 -0.061 0.000 0.901 144 L CB 1.216 43.276 42.059 0.001 0.000 1.227 144 L HN 0.388 nan 8.230 nan 0.000 0.454 145 Q N 2.635 122.030 119.800 -0.676 0.000 2.340 145 Q HA 0.230 4.527 4.340 -0.072 0.000 0.249 145 Q C -1.535 174.002 176.000 -0.772 0.000 0.957 145 Q CA 0.272 55.508 55.803 -0.945 0.000 0.882 145 Q CB 1.257 28.692 28.738 -2.172 0.000 1.235 145 Q HN 0.372 nan 8.270 nan 0.000 0.439 146 Y N 3.351 123.075 120.300 -0.959 0.000 2.425 146 Y HA 0.565 5.071 4.550 -0.072 0.000 0.344 146 Y C -1.989 173.341 175.900 -0.951 0.000 0.969 146 Y CA -0.888 56.699 58.100 -0.854 0.000 1.052 146 Y CB 1.210 39.086 38.460 -0.972 0.000 1.215 146 Y HN 0.682 nan 8.280 nan 0.000 0.451 147 Y N 3.032 122.548 120.300 -1.307 0.000 2.442 147 Y HA 0.312 4.819 4.550 -0.072 0.000 0.344 147 Y C -0.488 174.686 175.900 -1.210 0.000 0.976 147 Y CA -1.424 56.072 58.100 -1.007 0.000 1.040 147 Y CB 1.335 39.440 38.460 -0.591 0.000 1.228 147 Y HN 0.574 nan 8.280 nan 0.000 0.451 148 D N 3.380 123.454 120.400 -0.543 0.000 2.414 148 D HA 0.376 4.973 4.640 -0.072 0.000 0.242 148 D C -0.190 175.998 176.300 -0.187 0.000 1.129 148 D CA 0.535 54.385 54.000 -0.251 0.000 0.885 148 D CB 0.667 41.493 40.800 0.044 0.000 1.198 148 D HN 0.588 nan 8.370 nan 0.000 0.437 149 I N -2.278 118.213 120.570 -0.131 0.000 3.074 149 I HA 0.586 4.713 4.170 -0.072 0.000 0.310 149 I C -0.770 175.428 176.117 0.135 0.000 1.153 149 I CA -0.833 60.461 61.300 -0.010 0.000 0.993 149 I CB 2.485 40.423 38.000 -0.103 0.000 1.237 149 I HN 0.107 nan 8.210 nan 0.000 0.443 150 S N 2.261 118.120 115.700 0.265 0.000 2.496 150 S HA 0.632 5.059 4.470 -0.072 0.000 0.221 150 S C 0.687 175.430 174.600 0.238 0.000 1.260 150 S CA 0.063 58.388 58.200 0.208 0.000 1.181 150 S CB 0.999 64.317 63.200 0.198 0.000 1.136 150 S HN 1.027 nan 8.310 nan 0.000 0.467 151 A N 4.822 127.794 122.820 0.253 0.000 1.896 151 A HA -0.159 4.118 4.320 -0.072 0.000 0.220 151 A C 2.042 179.716 177.584 0.150 0.000 1.206 151 A CA 1.583 53.796 52.037 0.293 0.000 0.647 151 A CB -0.403 18.769 19.000 0.286 0.000 0.828 151 A HN 0.696 nan 8.150 nan 0.000 0.455 152 K N 0.004 120.468 120.400 0.105 0.000 2.504 152 K HA -0.017 4.260 4.320 -0.072 0.000 0.195 152 K C 1.294 177.925 176.600 0.051 0.000 1.036 152 K CA 1.165 57.487 56.287 0.058 0.000 0.984 152 K CB -0.077 32.450 32.500 0.045 0.000 0.788 152 K HN 0.712 nan 8.250 nan 0.000 0.488 153 S N -0.780 114.972 115.700 0.086 0.000 2.733 153 S HA 0.128 4.555 4.470 -0.072 0.000 0.247 153 S C 0.337 175.009 174.600 0.119 0.000 1.043 153 S CA -0.487 57.764 58.200 0.084 0.000 1.066 153 S CB 0.220 63.469 63.200 0.083 0.000 1.045 153 S HN 0.119 nan 8.310 nan 0.000 0.586 154 N N 0.304 119.082 118.700 0.130 0.000 2.863 154 N HA -0.211 4.486 4.740 -0.072 0.000 0.245 154 N C -0.359 175.313 175.510 0.270 0.000 1.001 154 N CA 1.094 54.232 53.050 0.146 0.000 0.901 154 N CB -1.847 36.657 38.487 0.027 0.000 1.124 154 N HN 0.747 nan 8.380 nan 0.000 0.582 155 Y N 2.800 123.184 120.300 0.139 0.000 2.677 155 Y HA 0.071 4.577 4.550 -0.072 0.000 0.335 155 Y C 1.032 177.018 175.900 0.143 0.000 1.162 155 Y CA 0.383 58.556 58.100 0.123 0.000 1.483 155 Y CB -0.104 38.407 38.460 0.085 0.000 1.209 155 Y HN 0.132 nan 8.280 nan 0.000 0.528 156 N N 3.882 122.410 118.700 -0.287 0.000 2.828 156 N HA -0.341 4.356 4.740 -0.072 0.000 0.248 156 N C 0.791 176.280 175.510 -0.035 0.000 1.044 156 N CA 1.279 54.130 53.050 -0.330 0.000 0.851 156 N CB -1.919 36.193 38.487 -0.626 0.000 1.136 156 N HN 0.804 nan 8.380 nan 0.000 0.572 157 F N 2.376 122.373 119.950 0.079 0.000 2.085 157 F HA -0.303 4.182 4.527 -0.072 0.000 0.299 157 F C 2.406 178.444 175.800 0.396 0.000 1.096 157 F CA 2.606 60.762 58.000 0.261 0.000 1.227 157 F CB 0.001 39.082 39.000 0.135 0.000 0.983 157 F HN 0.264 nan 8.300 nan 0.000 0.482 158 E N 0.602 120.924 120.200 0.203 0.000 2.285 158 E HA -0.162 4.145 4.350 -0.072 0.000 0.194 158 E C 1.813 178.485 176.600 0.120 0.000 0.997 158 E CA 0.794 57.365 56.400 0.285 0.000 0.845 158 E CB -0.551 29.421 29.700 0.453 0.000 0.782 158 E HN 0.397 nan 8.360 nan 0.000 0.491 159 K N 0.936 121.217 120.400 -0.198 0.000 2.001 159 K HA -0.102 4.175 4.320 -0.072 0.000 0.214 159 K C -0.279 175.959 176.600 -0.602 0.000 1.050 159 K CA 1.641 57.565 56.287 -0.606 0.000 0.934 159 K CB -1.672 30.067 32.500 -1.268 0.000 0.718 159 K HN 0.231 nan 8.250 nan 0.000 0.443 160 P HA -0.144 nan 4.420 nan 0.000 0.217 160 P C 1.286 178.303 177.300 -0.471 0.000 1.148 160 P CA 1.379 64.200 63.100 -0.465 0.000 0.828 160 P CB -0.113 31.136 31.700 -0.751 0.000 0.783 161 F N -1.988 117.760 119.950 -0.337 0.000 2.262 161 F HA 0.030 4.515 4.527 -0.070 0.000 0.292 161 F C 2.201 177.900 175.800 -0.169 0.000 1.081 161 F CA 0.375 58.047 58.000 -0.547 0.000 1.355 161 F CB -1.378 37.042 39.000 -0.967 0.000 1.069 161 F HN -0.199 nan 8.300 nan 0.000 0.506 162 L N -0.554 120.705 121.223 0.059 0.000 2.012 162 L HA -0.218 4.079 4.340 -0.072 0.000 0.210 162 L C 2.152 178.978 176.870 -0.073 0.000 1.073 162 L CA 1.819 56.510 54.840 -0.249 0.000 0.748 162 L CB -1.062 40.772 42.059 -0.376 0.000 0.891 162 L HN 0.344 nan 8.230 nan 0.000 0.431 163 W N -0.367 120.857 121.300 -0.127 0.000 2.363 163 W HA -0.192 4.425 4.660 -0.072 0.000 0.296 163 W C 2.233 178.725 176.519 -0.045 0.000 1.212 163 W CA 1.701 59.023 57.345 -0.038 0.000 1.260 163 W CB -0.057 29.462 29.460 0.099 0.000 1.131 163 W HN 0.130 nan 8.180 nan 0.000 0.530 164 L N 0.095 121.447 121.223 0.216 0.000 2.156 164 L HA -0.112 4.185 4.340 -0.072 0.000 0.208 164 L C 2.646 179.518 176.870 0.004 0.000 1.095 164 L CA 1.086 55.981 54.840 0.091 0.000 0.770 164 L CB -1.082 41.009 42.059 0.054 0.000 0.914 164 L HN 0.061 nan 8.230 nan 0.000 0.439 165 A N 0.197 123.091 122.820 0.124 0.000 1.897 165 A HA -0.159 4.118 4.320 -0.072 0.000 0.215 165 A C 2.353 179.879 177.584 -0.097 0.000 1.181 165 A CA 1.090 53.181 52.037 0.089 0.000 0.620 165 A CB -0.374 18.762 19.000 0.225 0.000 0.821 165 A HN 0.289 nan 8.150 nan 0.000 0.443 166 R N -0.216 120.172 120.500 -0.185 0.000 2.127 166 R HA -0.107 4.190 4.340 -0.072 0.000 0.238 166 R C 1.815 177.944 176.300 -0.285 0.000 1.134 166 R CA 1.378 57.334 56.100 -0.241 0.000 0.975 166 R CB -0.146 29.967 30.300 -0.310 0.000 0.865 166 R HN 0.357 nan 8.270 nan 0.000 0.447 167 K N 0.570 120.742 120.400 -0.381 0.000 2.076 167 K HA -0.014 4.263 4.320 -0.072 0.000 0.204 167 K C 2.078 178.544 176.600 -0.223 0.000 1.051 167 K CA 0.947 57.026 56.287 -0.347 0.000 0.949 167 K CB -0.103 32.129 32.500 -0.446 0.000 0.726 167 K HN 0.221 nan 8.250 nan 0.000 0.443 168 L N 0.769 121.841 121.223 -0.252 0.000 2.313 168 L HA -0.018 4.279 4.340 -0.072 0.000 0.214 168 L C 1.944 178.775 176.870 -0.064 0.000 1.119 168 L CA 0.367 55.058 54.840 -0.248 0.000 0.809 168 L CB -0.199 41.409 42.059 -0.752 0.000 0.933 168 L HN 0.014 nan 8.230 nan 0.000 0.449 169 I N -0.352 120.186 120.570 -0.052 0.000 2.867 169 I HA 0.153 4.280 4.170 -0.072 0.000 0.265 169 I C 1.538 177.641 176.117 -0.024 0.000 1.162 169 I CA 0.915 62.224 61.300 0.016 0.000 1.471 169 I CB -1.272 36.747 38.000 0.031 0.000 1.123 169 I HN 0.328 nan 8.210 nan 0.000 0.440 170 G N 2.651 111.408 108.800 -0.072 0.000 2.256 170 G HA2 -0.228 3.689 3.960 -0.072 0.000 0.272 170 G HA3 -0.228 3.689 3.960 -0.072 0.000 0.272 170 G C -0.195 174.667 174.900 -0.063 0.000 1.076 170 G CA 0.447 45.502 45.100 -0.076 0.000 0.882 170 G HN 0.401 nan 8.290 nan 0.000 0.497 171 D N -0.309 120.046 120.400 -0.075 0.000 2.375 171 D HA 0.483 5.081 4.640 -0.072 0.000 0.259 171 D C -1.076 175.173 176.300 -0.085 0.000 1.235 171 D CA -2.115 51.849 54.000 -0.061 0.000 0.924 171 D CB 1.400 42.179 40.800 -0.034 0.000 1.143 171 D HN 0.062 nan 8.370 nan 0.000 0.529 172 P HA -0.016 nan 4.420 nan 0.000 0.226 172 P C 0.405 177.664 177.300 -0.069 0.000 1.146 172 P CA 0.675 63.721 63.100 -0.090 0.000 0.773 172 P CB 0.344 32.006 31.700 -0.065 0.000 0.772 173 N N -1.283 117.385 118.700 -0.053 0.000 2.204 173 N HA 0.093 4.790 4.740 -0.072 0.000 0.219 173 N C 0.068 175.555 175.510 -0.038 0.000 1.151 173 N CA -0.334 52.694 53.050 -0.037 0.000 0.867 173 N CB 0.045 38.521 38.487 -0.019 0.000 1.043 173 N HN 0.132 nan 8.380 nan 0.000 0.516 174 L N 1.992 123.179 121.223 -0.059 0.000 2.453 174 L HA 0.087 4.385 4.340 -0.072 0.000 0.272 174 L C 0.084 176.892 176.870 -0.103 0.000 1.182 174 L CA 0.679 55.483 54.840 -0.059 0.000 0.858 174 L CB 0.396 42.413 42.059 -0.071 0.000 1.120 174 L HN -0.006 nan 8.230 nan 0.000 0.474 175 E N 4.062 124.230 120.200 -0.055 0.000 2.312 175 E HA 0.344 4.651 4.350 -0.072 0.000 0.267 175 E C -1.292 175.341 176.600 0.054 0.000 0.894 175 E CA -0.585 55.776 56.400 -0.064 0.000 0.773 175 E CB 1.519 31.227 29.700 0.014 0.000 1.241 175 E HN 0.253 nan 8.360 nan 0.000 0.432 176 F N 1.437 121.454 119.950 0.112 0.000 2.424 176 F HA 0.032 4.515 4.527 -0.072 0.000 0.356 176 F C 1.761 177.644 175.800 0.138 0.000 1.110 176 F CA -0.960 57.135 58.000 0.159 0.000 1.161 176 F CB 0.695 39.821 39.000 0.210 0.000 1.115 176 F HN 0.291 nan 8.300 nan 0.000 0.507 177 V N 1.451 121.568 119.914 0.339 0.000 2.453 177 V HA 0.260 4.337 4.120 -0.072 0.000 0.247 177 V C 0.740 176.942 176.094 0.180 0.000 1.048 177 V CA 1.179 63.603 62.300 0.207 0.000 1.049 177 V CB -0.766 31.150 31.823 0.155 0.000 0.672 177 V HN 0.678 nan 8.190 nan 0.000 0.457 178 A N 0.203 123.143 122.820 0.200 0.000 2.422 178 A HA 0.777 5.054 4.320 -0.072 0.000 0.302 178 A C -0.648 177.023 177.584 0.145 0.000 1.041 178 A CA -0.695 51.425 52.037 0.138 0.000 0.708 178 A CB 1.381 20.419 19.000 0.063 0.000 1.257 178 A HN 0.450 nan 8.150 nan 0.000 0.414 179 M N 3.222 122.898 119.600 0.127 0.000 2.246 179 M HA 0.386 4.823 4.480 -0.072 0.000 0.350 179 M C -2.077 174.234 176.300 0.019 0.000 1.406 179 M CA -1.032 54.337 55.300 0.114 0.000 1.089 179 M CB -0.249 32.427 32.600 0.125 0.000 1.782 179 M HN 0.479 nan 8.290 nan 0.000 0.457 180 P HA 0.181 nan 4.420 nan 0.000 0.271 180 P C -1.460 175.711 177.300 -0.216 0.000 1.238 180 P CA -0.287 62.710 63.100 -0.172 0.000 0.794 180 P CB 0.281 31.818 31.700 -0.272 0.000 0.959 181 A N 1.781 124.407 122.820 -0.323 0.000 2.396 181 A HA 0.385 4.662 4.320 -0.072 0.000 0.279 181 A C -0.240 177.113 177.584 -0.385 0.000 1.165 181 A CA -0.097 51.762 52.037 -0.296 0.000 0.824 181 A CB -0.832 18.010 19.000 -0.263 0.000 1.100 181 A HN 0.429 nan 8.150 nan 0.000 0.516 182 L N 2.295 123.344 121.223 -0.290 0.000 2.346 182 L HA 0.605 4.902 4.340 -0.072 0.000 0.274 182 L C 0.780 177.511 176.870 -0.232 0.000 1.007 182 L CA -0.859 53.784 54.840 -0.328 0.000 0.818 182 L CB 1.842 43.696 42.059 -0.341 0.000 1.284 182 L HN 0.786 nan 8.230 nan 0.000 0.424 183 A N 3.702 126.384 122.820 -0.231 0.000 2.540 183 A HA 0.345 4.622 4.320 -0.072 0.000 0.239 183 A C -2.273 175.239 177.584 -0.120 0.000 1.061 183 A CA -0.704 51.241 52.037 -0.153 0.000 0.758 183 A CB -0.712 18.206 19.000 -0.137 0.000 0.991 183 A HN 0.420 nan 8.150 nan 0.000 0.502 184 P HA 0.194 nan 4.420 nan 0.000 0.265 184 P C -2.478 174.795 177.300 -0.044 0.000 1.193 184 P CA -0.702 62.363 63.100 -0.058 0.000 0.765 184 P CB -0.205 31.468 31.700 -0.044 0.000 0.823 185 P HA -0.013 nan 4.420 nan 0.000 0.260 185 P C 0.421 177.718 177.300 -0.005 0.000 1.207 185 P CA 0.548 63.642 63.100 -0.009 0.000 0.780 185 P CB 0.168 31.874 31.700 0.010 0.000 0.789 186 E N 1.520 121.718 120.200 -0.004 0.000 2.274 186 E HA -0.016 4.291 4.350 -0.072 0.000 0.194 186 E C 0.870 177.473 176.600 0.005 0.000 0.996 186 E CA 0.542 56.941 56.400 -0.002 0.000 0.840 186 E CB 0.087 29.786 29.700 -0.002 0.000 0.772 186 E HN 0.363 nan 8.360 nan 0.000 0.491 187 V N -2.402 117.519 119.914 0.011 0.000 3.001 187 V HA 0.479 4.556 4.120 -0.072 0.000 0.314 187 V C -0.070 176.032 176.094 0.014 0.000 1.099 187 V CA -1.211 61.097 62.300 0.012 0.000 0.989 187 V CB 2.022 33.855 31.823 0.015 0.000 1.040 187 V HN -0.226 nan 8.190 nan 0.000 0.434 188 V N 3.053 122.973 119.914 0.009 0.000 2.686 188 V HA 0.454 4.532 4.120 -0.072 0.000 0.295 188 V C 0.216 176.309 176.094 -0.002 0.000 1.057 188 V CA -0.223 62.081 62.300 0.007 0.000 1.012 188 V CB 1.377 33.201 31.823 0.003 0.000 1.006 188 V HN 0.980 nan 8.190 nan 0.000 0.477 189 M N 4.031 123.625 119.600 -0.011 0.000 2.103 189 M HA 0.376 4.813 4.480 -0.072 0.000 0.350 189 M C -0.405 175.858 176.300 -0.063 0.000 1.100 189 M CA -0.688 54.576 55.300 -0.060 0.000 1.042 189 M CB 0.294 32.829 32.600 -0.109 0.000 1.368 189 M HN 0.697 nan 8.290 nan 0.000 0.404 190 D N 5.950 126.322 120.400 -0.048 0.000 2.586 190 D HA -0.000 4.597 4.640 -0.072 0.000 0.234 190 D C -1.752 174.517 176.300 -0.051 0.000 1.132 190 D CA -0.804 53.173 54.000 -0.038 0.000 0.860 190 D CB 1.181 41.962 40.800 -0.031 0.000 1.159 190 D HN 0.398 nan 8.370 nan 0.000 0.490 191 P HA -0.070 nan 4.420 nan 0.000 0.222 191 P C 0.694 177.980 177.300 -0.025 0.000 1.147 191 P CA 1.277 64.368 63.100 -0.015 0.000 0.790 191 P CB 0.161 31.863 31.700 0.002 0.000 0.780 192 A N -0.216 122.580 122.820 -0.040 0.000 1.832 192 A HA -0.149 4.128 4.320 -0.072 0.000 0.214 192 A C 2.188 179.713 177.584 -0.099 0.000 1.200 192 A CA 1.297 53.297 52.037 -0.061 0.000 0.610 192 A CB -1.568 17.394 19.000 -0.063 0.000 0.842 192 A HN 0.063 nan 8.150 nan 0.000 0.444 193 L N -0.563 120.589 121.223 -0.117 0.000 1.997 193 L HA -0.307 3.990 4.340 -0.072 0.000 0.216 193 L C 3.135 179.960 176.870 -0.074 0.000 1.074 193 L CA 1.476 56.198 54.840 -0.196 0.000 0.763 193 L CB -0.720 41.321 42.059 -0.030 0.000 0.890 193 L HN 0.483 nan 8.230 nan 0.000 0.434 194 A N -0.257 122.546 122.820 -0.028 0.000 1.948 194 A HA -0.230 4.047 4.320 -0.072 0.000 0.220 194 A C 2.474 180.128 177.584 0.116 0.000 1.177 194 A CA 2.090 54.126 52.037 -0.003 0.000 0.636 194 A CB -0.692 18.235 19.000 -0.121 0.000 0.815 194 A HN 0.479 nan 8.150 nan 0.000 0.449 195 A N -1.230 121.619 122.820 0.048 0.000 1.872 195 A HA -0.083 4.194 4.320 -0.072 0.000 0.214 195 A C 2.151 179.771 177.584 0.061 0.000 1.187 195 A CA 1.915 53.988 52.037 0.061 0.000 0.614 195 A CB -0.496 18.513 19.000 0.014 0.000 0.826 195 A HN 0.528 nan 8.150 nan 0.000 0.442 196 Q N -1.048 118.731 119.800 -0.036 0.000 2.050 196 Q HA -0.184 4.113 4.340 -0.072 0.000 0.202 196 Q C 1.691 177.715 176.000 0.040 0.000 0.980 196 Q CA 2.108 57.877 55.803 -0.057 0.000 0.840 196 Q CB -0.589 28.012 28.738 -0.227 0.000 0.898 196 Q HN 0.674 nan 8.270 nan 0.000 0.424 197 Y N 0.750 121.106 120.300 0.093 0.000 2.242 197 Y HA -0.070 4.438 4.550 -0.070 0.000 0.291 197 Y C 2.077 178.062 175.900 0.142 0.000 1.137 197 Y CA 1.392 59.556 58.100 0.106 0.000 1.181 197 Y CB -0.174 38.340 38.460 0.089 0.000 0.989 197 Y HN 0.292 nan 8.280 nan 0.000 0.527 198 E N -1.256 119.135 120.200 0.319 0.000 2.106 198 E HA -0.225 4.082 4.350 -0.072 0.000 0.192 198 E C 2.074 178.802 176.600 0.213 0.000 0.984 198 E CA 0.907 57.462 56.400 0.257 0.000 0.806 198 E CB -0.287 29.559 29.700 0.243 0.000 0.750 198 E HN 0.570 nan 8.360 nan 0.000 0.458 199 H N 0.829 119.965 119.070 0.112 0.000 2.395 199 H HA -0.088 4.426 4.556 -0.071 0.000 0.299 199 H C 0.961 176.336 175.328 0.079 0.000 1.070 199 H CA 1.121 57.215 56.048 0.077 0.000 1.356 199 H CB 0.405 30.195 29.762 0.045 0.000 1.401 199 H HN 0.060 nan 8.280 nan 0.000 0.524 200 D N 0.415 120.870 120.400 0.093 0.000 2.348 200 D HA -0.041 4.557 4.640 -0.072 0.000 0.216 200 D C 2.233 178.557 176.300 0.039 0.000 0.970 200 D CA 0.163 54.191 54.000 0.045 0.000 0.889 200 D CB 0.237 41.124 40.800 0.146 0.000 0.912 200 D HN 0.414 nan 8.370 nan 0.000 0.524 201 L N -0.007 121.258 121.223 0.070 0.000 2.253 201 L HA 0.001 4.298 4.340 -0.072 0.000 0.205 201 L C 2.111 178.999 176.870 0.030 0.000 1.078 201 L CA 0.643 55.531 54.840 0.079 0.000 0.805 201 L CB 0.160 42.300 42.059 0.135 0.000 0.963 201 L HN -0.113 nan 8.230 nan 0.000 0.459 202 E N -0.381 119.815 120.200 -0.007 0.000 2.028 202 E HA -0.170 4.137 4.350 -0.072 0.000 0.191 202 E C 1.815 178.369 176.600 -0.077 0.000 0.988 202 E CA 1.026 57.408 56.400 -0.030 0.000 0.799 202 E CB 0.051 29.735 29.700 -0.025 0.000 0.755 202 E HN 0.132 nan 8.360 nan 0.000 0.447 203 V N 0.718 120.524 119.914 -0.181 0.000 3.504 203 V HA -0.119 3.958 4.120 -0.072 0.000 0.273 203 V C 1.223 177.267 176.094 -0.083 0.000 1.228 203 V CA 1.258 63.458 62.300 -0.167 0.000 1.189 203 V CB -0.708 30.940 31.823 -0.292 0.000 0.881 203 V HN 0.312 nan 8.190 nan 0.000 0.529 204 A N -1.730 121.060 122.820 -0.051 0.000 2.026 204 A HA 0.111 4.388 4.320 -0.072 0.000 0.198 204 A C 2.004 179.576 177.584 -0.019 0.000 1.390 204 A CA -0.019 52.003 52.037 -0.026 0.000 0.915 204 A CB -0.012 18.984 19.000 -0.008 0.000 0.974 204 A HN 0.347 nan 8.150 nan 0.000 0.477 205 Q N 0.465 120.261 119.800 -0.007 0.000 2.291 205 Q HA -0.087 4.210 4.340 -0.072 0.000 0.205 205 Q C 1.427 177.417 176.000 -0.017 0.000 0.970 205 Q CA 1.768 57.568 55.803 -0.005 0.000 0.876 205 Q CB -0.261 28.489 28.738 0.019 0.000 0.935 205 Q HN 0.747 nan 8.270 nan 0.000 0.455 206 T N -4.061 110.481 114.554 -0.019 0.000 3.223 206 T HA 0.236 4.543 4.350 -0.072 0.000 0.259 206 T C 1.111 175.799 174.700 -0.021 0.000 1.015 206 T CA 0.061 62.151 62.100 -0.017 0.000 0.908 206 T CB 0.556 69.417 68.868 -0.013 0.000 1.054 206 T HN -0.108 nan 8.240 nan 0.000 0.567 207 T N 0.975 115.513 114.554 -0.026 0.000 3.330 207 T HA 0.694 5.001 4.350 -0.072 0.000 0.240 207 T C 0.754 175.438 174.700 -0.028 0.000 0.988 207 T CA 0.484 62.569 62.100 -0.025 0.000 1.253 207 T CB 0.278 69.130 68.868 -0.026 0.000 1.163 207 T HN 0.574 nan 8.240 nan 0.000 0.382 208 A N 0.000 122.799 122.820 -0.035 0.000 2.254 208 A HA 0.000 4.277 4.320 -0.072 0.000 0.244 208 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 208 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486