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 2nvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 P HA 0.411 nan 4.420 nan 0.000 0.277 2 P C 0.086 177.411 177.300 0.042 0.000 1.276 2 P CA -0.308 62.807 63.100 0.025 0.000 0.788 2 P CB 0.361 32.080 31.700 0.031 0.000 1.114 3 V N 0.768 120.713 119.914 0.051 0.000 2.740 3 V HA 0.046 4.165 4.120 -0.000 0.000 0.303 3 V C 0.587 176.749 176.094 0.114 0.000 1.054 3 V CA 0.002 62.352 62.300 0.083 0.000 1.106 3 V CB -0.180 31.689 31.823 0.078 0.000 0.957 3 V HN 0.373 nan 8.190 nan 0.000 0.486 4 R N 4.274 124.869 120.500 0.158 0.000 2.457 4 R HA 0.636 4.975 4.340 -0.000 0.000 0.284 4 R C -0.551 175.938 176.300 0.314 0.000 1.024 4 R CA -0.413 55.795 56.100 0.181 0.000 1.025 4 R CB 1.588 31.967 30.300 0.131 0.000 1.063 4 R HN 0.817 nan 8.270 nan 0.000 0.493 5 S N 1.470 117.333 115.700 0.270 0.000 2.627 5 S HA 0.611 5.081 4.470 -0.000 0.000 0.283 5 S C -1.039 173.742 174.600 0.302 0.000 1.127 5 S CA -0.800 57.586 58.200 0.309 0.000 0.863 5 S CB 1.801 65.110 63.200 0.182 0.000 1.121 5 S HN 0.332 nan 8.310 nan 0.000 0.479 6 L N 1.630 123.044 121.223 0.318 0.000 2.422 6 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 6 L C -0.989 175.987 176.870 0.177 0.000 0.984 6 L CA -0.836 54.172 54.840 0.280 0.000 0.819 6 L CB 2.068 44.372 42.059 0.410 0.000 1.330 6 L HN 0.615 nan 8.230 nan 0.000 0.410 7 N N 1.622 120.411 118.700 0.148 0.000 2.514 7 N HA 0.554 5.293 4.740 -0.000 0.000 0.277 7 N C -0.732 174.819 175.510 0.068 0.000 1.126 7 N CA -0.285 52.822 53.050 0.094 0.000 0.978 7 N CB 1.014 39.548 38.487 0.079 0.000 1.106 7 N HN 0.616 nan 8.380 nan 0.000 0.461 8 C N -0.849 118.473 119.300 0.038 0.000 3.295 8 C HA 0.797 5.257 4.460 -0.000 0.000 0.341 8 C C -0.372 174.654 174.990 0.060 0.000 1.418 8 C CA -1.061 57.942 59.018 -0.026 0.000 1.240 8 C CB 1.000 28.638 27.740 -0.170 0.000 1.562 8 C HN 0.762 nan 8.230 nan 0.000 0.457 9 T N -0.426 114.148 114.554 0.033 0.000 2.924 9 T HA 0.804 5.153 4.350 -0.000 0.000 0.291 9 T C -0.939 173.809 174.700 0.080 0.000 1.045 9 T CA -0.685 61.478 62.100 0.106 0.000 1.015 9 T CB 1.374 70.272 68.868 0.050 0.000 1.103 9 T HN 0.889 nan 8.240 nan 0.000 0.496 10 L N 0.966 122.275 121.223 0.144 0.000 2.354 10 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 10 L C 0.127 177.108 176.870 0.184 0.000 1.005 10 L CA -1.085 53.825 54.840 0.118 0.000 0.819 10 L CB 2.272 44.320 42.059 -0.019 0.000 1.311 10 L HN 0.623 nan 8.230 nan 0.000 0.423 11 R N 0.333 120.964 120.500 0.218 0.000 2.744 11 R HA 0.364 4.704 4.340 -0.000 0.000 0.279 11 R C -1.334 175.053 176.300 0.146 0.000 0.977 11 R CA -0.981 55.215 56.100 0.161 0.000 0.906 11 R CB 2.282 32.615 30.300 0.055 0.000 1.197 11 R HN 0.692 nan 8.270 nan 0.000 0.463 12 D N -0.034 120.321 120.400 -0.075 0.000 2.398 12 D HA -0.035 4.605 4.640 -0.000 0.000 0.247 12 D C 0.813 176.935 176.300 -0.296 0.000 1.227 12 D CA -0.451 53.249 54.000 -0.500 0.000 0.980 12 D CB 0.627 41.087 40.800 -0.567 0.000 1.106 12 D HN 0.430 nan 8.370 nan 0.000 0.493 13 S N -1.266 114.225 115.700 -0.349 0.000 2.555 13 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 13 S C 1.147 175.681 174.600 -0.109 0.000 0.978 13 S CA 0.427 58.517 58.200 -0.184 0.000 0.934 13 S CB -0.492 62.607 63.200 -0.168 0.000 0.766 13 S HN 0.552 nan 8.310 nan 0.000 0.533 14 Q N 0.669 120.398 119.800 -0.119 0.000 2.280 14 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 14 Q C -0.175 175.817 176.000 -0.013 0.000 0.903 14 Q CA -0.002 55.788 55.803 -0.023 0.000 0.948 14 Q CB -0.048 28.702 28.738 0.021 0.000 1.058 14 Q HN 0.694 nan 8.270 nan 0.000 0.493 15 Q N -0.532 119.227 119.800 -0.069 0.000 2.494 15 Q HA -0.182 4.158 4.340 -0.000 0.000 0.266 15 Q C -0.768 175.136 176.000 -0.160 0.000 1.053 15 Q CA 0.939 56.713 55.803 -0.048 0.000 1.029 15 Q CB -1.970 26.793 28.738 0.041 0.000 1.423 15 Q HN 0.349 nan 8.270 nan 0.000 0.516 16 K N 1.125 121.349 120.400 -0.294 0.000 2.218 16 K HA 0.484 4.804 4.320 -0.000 0.000 0.276 16 K C 0.209 176.741 176.600 -0.114 0.000 1.022 16 K CA -0.218 55.849 56.287 -0.366 0.000 0.946 16 K CB 1.160 33.415 32.500 -0.409 0.000 1.000 16 K HN 0.004 nan 8.250 nan 0.000 0.468 17 S N 1.853 117.510 115.700 -0.071 0.000 2.652 17 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 17 S C -0.055 174.556 174.600 0.020 0.000 1.243 17 S CA -0.774 57.427 58.200 0.002 0.000 0.999 17 S CB 0.520 63.721 63.200 0.001 0.000 0.973 17 S HN 0.324 nan 8.310 nan 0.000 0.544 18 L N 2.266 123.517 121.223 0.046 0.000 2.329 18 L HA 0.765 5.105 4.340 -0.000 0.000 0.279 18 L C -0.317 176.542 176.870 -0.018 0.000 1.014 18 L CA -0.857 54.011 54.840 0.046 0.000 0.814 18 L CB 1.309 43.438 42.059 0.117 0.000 1.257 18 L HN 0.452 nan 8.230 nan 0.000 0.424 19 V N -0.260 119.640 119.914 -0.023 0.000 3.141 19 V HA 0.582 4.701 4.120 -0.000 0.000 0.312 19 V C -0.112 175.948 176.094 -0.058 0.000 1.157 19 V CA -1.105 61.162 62.300 -0.055 0.000 1.041 19 V CB 2.279 34.081 31.823 -0.034 0.000 1.071 19 V HN 0.621 nan 8.190 nan 0.000 0.441 20 M N 2.651 122.202 119.600 -0.081 0.000 2.242 20 M HA 0.412 4.892 4.480 -0.000 0.000 0.344 20 M C 0.316 176.590 176.300 -0.044 0.000 1.140 20 M CA 0.464 55.718 55.300 -0.076 0.000 1.160 20 M CB 0.915 33.452 32.600 -0.104 0.000 1.491 20 M HN 1.056 nan 8.290 nan 0.000 0.459 21 S N 1.867 117.549 115.700 -0.029 0.000 2.395 21 S HA 0.599 5.069 4.470 -0.000 0.000 0.207 21 S C 0.042 174.634 174.600 -0.015 0.000 1.454 21 S CA 0.299 58.493 58.200 -0.009 0.000 1.211 21 S CB -0.106 63.104 63.200 0.016 0.000 1.093 21 S HN 1.273 nan 8.310 nan 0.000 0.472 22 G N 5.318 114.096 108.800 -0.036 0.000 2.782 22 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.228 22 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.228 22 G C -1.975 172.853 174.900 -0.119 0.000 1.372 22 G CA -0.210 44.860 45.100 -0.050 0.000 0.862 22 G HN 0.494 nan 8.290 nan 0.000 0.547 23 P HA 0.097 nan 4.420 nan 0.000 0.227 23 P C 0.504 177.382 177.300 -0.703 0.000 1.161 23 P CA 1.477 64.297 63.100 -0.466 0.000 0.788 23 P CB 0.043 31.350 31.700 -0.655 0.000 0.822 24 Y N -0.558 119.744 120.300 0.004 0.000 2.706 24 Y HA 0.337 4.887 4.550 -0.000 0.000 0.255 24 Y C 0.614 176.532 175.900 0.030 0.000 1.163 24 Y CA -0.419 57.691 58.100 0.017 0.000 1.174 24 Y CB 0.599 39.073 38.460 0.024 0.000 1.200 24 Y HN -0.131 nan 8.280 nan 0.000 0.544 25 E N 0.430 120.690 120.200 0.100 0.000 2.413 25 E HA 0.522 4.872 4.350 -0.000 0.000 0.277 25 E C -1.350 175.275 176.600 0.041 0.000 0.958 25 E CA -0.775 55.679 56.400 0.091 0.000 0.779 25 E CB 3.119 32.874 29.700 0.092 0.000 1.278 25 E HN 0.040 nan 8.360 nan 0.000 0.456 26 L N 0.947 122.207 121.223 0.061 0.000 2.322 26 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 26 L C -0.073 176.838 176.870 0.069 0.000 1.012 26 L CA -0.793 54.072 54.840 0.043 0.000 0.815 26 L CB 1.528 43.623 42.059 0.059 0.000 1.295 26 L HN 0.263 nan 8.230 nan 0.000 0.438 27 K N 0.662 121.094 120.400 0.053 0.000 2.443 27 K HA 0.824 5.144 4.320 -0.000 0.000 0.251 27 K C -1.256 175.380 176.600 0.060 0.000 0.972 27 K CA -0.739 55.587 56.287 0.066 0.000 0.833 27 K CB 2.476 35.005 32.500 0.047 0.000 1.317 27 K HN 0.628 nan 8.250 nan 0.000 0.441 28 A N 2.391 125.250 122.820 0.066 0.000 2.331 28 A HA 0.823 5.143 4.320 -0.000 0.000 0.320 28 A C -1.009 176.578 177.584 0.004 0.000 1.138 28 A CA -0.747 51.313 52.037 0.039 0.000 0.790 28 A CB 0.302 19.333 19.000 0.051 0.000 1.206 28 A HN 0.707 nan 8.150 nan 0.000 0.470 29 L N -0.575 120.628 121.223 -0.033 0.000 2.622 29 L HA 0.600 4.940 4.340 -0.000 0.000 0.258 29 L C -1.183 175.635 176.870 -0.087 0.000 0.996 29 L CA -1.094 53.725 54.840 -0.035 0.000 0.858 29 L CB 1.338 43.417 42.059 0.032 0.000 1.449 29 L HN 0.684 nan 8.230 nan 0.000 0.411 30 H N 2.230 121.311 119.070 0.018 0.000 2.955 30 H HA 0.591 5.147 4.556 -0.000 0.000 0.290 30 H C -0.715 174.620 175.328 0.012 0.000 1.047 30 H CA 0.632 56.688 56.048 0.013 0.000 1.484 30 H CB 0.584 30.351 29.762 0.009 0.000 1.501 30 H HN 0.345 nan 8.280 nan 0.000 0.521 31 L N 3.289 124.571 121.223 0.098 0.000 2.408 31 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 31 L C -0.500 176.405 176.870 0.058 0.000 0.986 31 L CA -0.605 54.271 54.840 0.060 0.000 0.820 31 L CB 2.173 44.248 42.059 0.028 0.000 1.303 31 L HN 0.594 nan 8.230 nan 0.000 0.411 32 Q N 1.054 120.881 119.800 0.045 0.000 2.435 32 Q HA 0.594 4.934 4.340 -0.000 0.000 0.282 32 Q C -0.109 175.906 176.000 0.025 0.000 1.020 32 Q CA 0.241 56.066 55.803 0.036 0.000 0.820 32 Q CB 2.678 31.440 28.738 0.040 0.000 1.436 32 Q HN 0.807 nan 8.270 nan 0.000 0.395 33 G N 1.760 110.572 108.800 0.020 0.000 2.512 33 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.254 33 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.254 33 G C 0.570 175.477 174.900 0.011 0.000 1.199 33 G CA 0.590 45.699 45.100 0.015 0.000 0.941 33 G HN 0.833 nan 8.290 nan 0.000 0.569 34 Q N -0.220 119.585 119.800 0.008 0.000 2.096 34 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 34 Q C 1.786 177.788 176.000 0.002 0.000 0.982 34 Q CA 2.521 58.326 55.803 0.004 0.000 0.850 34 Q CB -0.443 28.296 28.738 0.002 0.000 0.901 34 Q HN 0.595 nan 8.270 nan 0.000 0.422 35 D N 0.690 121.092 120.400 0.005 0.000 2.228 35 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 35 D C 1.826 178.127 176.300 0.001 0.000 0.988 35 D CA 1.135 55.137 54.000 0.003 0.000 0.864 35 D CB -0.208 40.598 40.800 0.009 0.000 0.928 35 D HN 0.381 nan 8.370 nan 0.000 0.469 36 M N 0.724 120.327 119.600 0.005 0.000 2.549 36 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 36 M C 1.638 177.932 176.300 -0.010 0.000 1.076 36 M CA 0.676 55.977 55.300 0.001 0.000 1.090 36 M CB -0.006 32.600 32.600 0.010 0.000 1.418 36 M HN -0.003 nan 8.290 nan 0.000 0.486 37 E N 0.706 120.899 120.200 -0.012 0.000 2.333 37 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 37 E C 1.185 177.765 176.600 -0.034 0.000 1.007 37 E CA 1.369 57.756 56.400 -0.021 0.000 0.845 37 E CB -0.703 28.987 29.700 -0.017 0.000 0.766 37 E HN 0.581 nan 8.360 nan 0.000 0.507 38 Q N 0.817 120.598 119.800 -0.031 0.000 2.369 38 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 38 Q C 0.875 176.840 176.000 -0.058 0.000 0.963 38 Q CA 0.643 56.422 55.803 -0.041 0.000 0.894 38 Q CB -0.122 28.598 28.738 -0.030 0.000 0.965 38 Q HN 0.588 nan 8.270 nan 0.000 0.475 39 Q N 0.893 120.661 119.800 -0.052 0.000 2.421 39 Q HA 0.214 4.554 4.340 -0.000 0.000 0.255 39 Q C 0.028 175.951 176.000 -0.127 0.000 1.013 39 Q CA -0.454 55.308 55.803 -0.068 0.000 0.895 39 Q CB 0.723 29.438 28.738 -0.038 0.000 1.271 39 Q HN 0.024 nan 8.270 nan 0.000 0.460 40 V N 0.324 120.121 119.914 -0.194 0.000 2.649 40 V HA 0.461 4.581 4.120 -0.000 0.000 0.292 40 V C -0.136 175.710 176.094 -0.414 0.000 1.055 40 V CA -0.770 61.318 62.300 -0.354 0.000 1.023 40 V CB 1.348 32.849 31.823 -0.536 0.000 0.992 40 V HN 0.628 nan 8.190 nan 0.000 0.480 41 V N 5.571 125.254 119.914 -0.385 0.000 2.394 41 V HA 0.516 4.636 4.120 -0.000 0.000 0.282 41 V C -0.187 175.677 176.094 -0.384 0.000 1.031 41 V CA -0.164 61.973 62.300 -0.272 0.000 0.881 41 V CB 0.878 32.622 31.823 -0.132 0.000 0.982 41 V HN 0.796 nan 8.190 nan 0.000 0.451 42 F N 1.906 121.774 119.950 -0.137 0.000 2.440 42 F HA 0.575 5.102 4.527 -0.000 0.000 0.328 42 F C 0.726 176.448 175.800 -0.129 0.000 1.070 42 F CA -0.434 57.465 58.000 -0.168 0.000 1.011 42 F CB 1.855 40.723 39.000 -0.220 0.000 1.226 42 F HN 0.403 nan 8.300 nan 0.000 0.491 43 S N 3.356 119.113 115.700 0.096 0.000 2.498 43 S HA 0.452 4.922 4.470 -0.000 0.000 0.324 43 S C -0.715 173.907 174.600 0.037 0.000 1.071 43 S CA -0.737 57.495 58.200 0.054 0.000 1.113 43 S CB 0.228 63.446 63.200 0.030 0.000 0.976 43 S HN 0.673 nan 8.310 nan 0.000 0.462 44 M N 5.200 124.804 119.600 0.008 0.000 2.080 44 M HA 0.433 4.913 4.480 -0.000 0.000 0.350 44 M C -0.923 175.283 176.300 -0.155 0.000 1.173 44 M CA -0.087 55.131 55.300 -0.137 0.000 1.052 44 M CB 0.631 33.104 32.600 -0.212 0.000 1.577 44 M HN 0.534 nan 8.290 nan 0.000 0.455 45 S N 4.571 120.177 115.700 -0.156 0.000 2.525 45 S HA 0.555 5.025 4.470 -0.000 0.000 0.290 45 S C -0.952 173.475 174.600 -0.288 0.000 1.152 45 S CA -0.476 57.690 58.200 -0.057 0.000 1.072 45 S CB 0.759 64.007 63.200 0.081 0.000 1.027 45 S HN 0.597 nan 8.310 nan 0.000 0.500 46 F N 2.983 122.990 119.950 0.094 0.000 2.368 46 F HA 0.369 4.896 4.527 -0.000 0.000 0.362 46 F C 0.678 176.521 175.800 0.071 0.000 1.137 46 F CA -0.615 57.436 58.000 0.085 0.000 1.161 46 F CB 0.311 39.358 39.000 0.078 0.000 1.265 46 F HN 0.327 nan 8.300 nan 0.000 0.530 47 V N 0.227 120.222 119.914 0.134 0.000 3.267 47 V HA 0.523 4.643 4.120 -0.000 0.000 0.317 47 V C -0.047 176.100 176.094 0.087 0.000 1.131 47 V CA -1.220 61.138 62.300 0.097 0.000 1.031 47 V CB 1.155 33.017 31.823 0.065 0.000 1.159 47 V HN 0.544 nan 8.190 nan 0.000 0.454 48 Q N 0.605 120.440 119.800 0.058 0.000 2.352 48 Q HA 0.573 4.913 4.340 -0.000 0.000 0.260 48 Q C 0.210 176.230 176.000 0.034 0.000 0.976 48 Q CA 0.727 56.556 55.803 0.043 0.000 0.881 48 Q CB 1.135 29.887 28.738 0.024 0.000 1.235 48 Q HN 1.353 nan 8.270 nan 0.000 0.419 49 G N 1.235 110.053 108.800 0.030 0.000 2.350 49 G HA2 0.023 3.983 3.960 -0.000 0.000 0.305 49 G HA3 0.023 3.983 3.960 -0.000 0.000 0.305 49 G C -1.459 173.454 174.900 0.023 0.000 1.479 49 G CA -1.094 44.017 45.100 0.017 0.000 0.949 49 G HN 0.589 nan 8.290 nan 0.000 0.651 50 E N 0.049 120.255 120.200 0.011 0.000 2.765 50 E HA 0.287 4.637 4.350 -0.000 0.000 0.256 50 E C 0.196 176.813 176.600 0.029 0.000 0.935 50 E CA 1.135 57.544 56.400 0.014 0.000 0.954 50 E CB 0.348 30.051 29.700 0.004 0.000 0.908 50 E HN 0.570 nan 8.360 nan 0.000 0.500 51 E N 2.406 122.626 120.200 0.034 0.000 2.408 51 E HA 0.575 4.925 4.350 -0.000 0.000 0.275 51 E C -1.456 175.167 176.600 0.038 0.000 0.935 51 E CA -0.583 55.844 56.400 0.046 0.000 0.775 51 E CB 1.261 30.996 29.700 0.059 0.000 1.277 51 E HN 0.622 nan 8.360 nan 0.000 0.455 52 S N 1.485 117.210 115.700 0.042 0.000 2.688 52 S HA 0.344 4.814 4.470 -0.000 0.000 0.275 52 S C 0.352 174.975 174.600 0.038 0.000 1.175 52 S CA -0.712 57.508 58.200 0.034 0.000 0.818 52 S CB 0.928 64.145 63.200 0.029 0.000 1.157 52 S HN 0.535 nan 8.310 nan 0.000 0.482 53 N N 1.593 120.312 118.700 0.031 0.000 2.061 53 N HA -0.090 4.650 4.740 -0.000 0.000 0.193 53 N C 0.524 176.057 175.510 0.038 0.000 1.030 53 N CA 2.080 55.148 53.050 0.031 0.000 0.856 53 N CB -0.488 38.014 38.487 0.024 0.000 1.023 53 N HN 0.697 nan 8.380 nan 0.000 0.424 54 D N -0.598 119.823 120.400 0.035 0.000 2.398 54 D HA 0.037 4.677 4.640 -0.000 0.000 0.210 54 D C 0.071 176.393 176.300 0.036 0.000 1.094 54 D CA 0.071 54.092 54.000 0.034 0.000 0.839 54 D CB 0.769 41.583 40.800 0.025 0.000 0.963 54 D HN 0.205 nan 8.370 nan 0.000 0.506 55 K N 1.951 122.378 120.400 0.045 0.000 2.507 55 K HA 0.283 4.603 4.320 -0.000 0.000 0.253 55 K C -1.238 175.404 176.600 0.069 0.000 0.969 55 K CA -0.427 55.889 56.287 0.048 0.000 0.908 55 K CB 0.970 33.496 32.500 0.042 0.000 1.127 55 K HN -0.218 nan 8.250 nan 0.000 0.437 56 I N 5.917 126.540 120.570 0.089 0.000 2.382 56 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 56 I C -2.369 173.826 176.117 0.130 0.000 1.002 56 I CA -2.990 58.392 61.300 0.137 0.000 1.135 56 I CB 1.135 39.263 38.000 0.213 0.000 1.288 56 I HN 0.471 nan 8.210 nan 0.000 0.448 57 P HA 0.211 nan 4.420 nan 0.000 0.271 57 P C -0.441 176.903 177.300 0.073 0.000 1.226 57 P CA 0.112 63.269 63.100 0.094 0.000 0.765 57 P CB 1.024 32.765 31.700 0.070 0.000 0.835 58 V N -0.092 119.865 119.914 0.072 0.000 3.159 58 V HA 0.955 5.075 4.120 -0.000 0.000 0.308 58 V C -0.981 175.173 176.094 0.100 0.000 1.190 58 V CA -1.550 60.727 62.300 -0.038 0.000 1.037 58 V CB 1.759 33.459 31.823 -0.205 0.000 1.060 58 V HN 0.590 nan 8.190 nan 0.000 0.437 59 A N 2.162 125.010 122.820 0.046 0.000 2.340 59 A HA 0.931 5.251 4.320 -0.000 0.000 0.331 59 A C -0.826 176.802 177.584 0.072 0.000 1.140 59 A CA -0.822 51.324 52.037 0.181 0.000 0.801 59 A CB 1.382 20.494 19.000 0.187 0.000 1.234 59 A HN 1.073 nan 8.150 nan 0.000 0.469 60 L N 2.581 123.865 121.223 0.101 0.000 2.324 60 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 60 L C 0.638 177.532 176.870 0.040 0.000 1.012 60 L CA -0.414 54.360 54.840 -0.110 0.000 0.859 60 L CB 1.448 43.154 42.059 -0.588 0.000 1.224 60 L HN 0.842 nan 8.230 nan 0.000 0.429 61 G N 2.464 111.205 108.800 -0.099 0.000 2.434 61 G HA2 0.629 4.589 3.960 -0.000 0.000 0.330 61 G HA3 0.629 4.589 3.960 -0.000 0.000 0.330 61 G C -0.861 173.883 174.900 -0.260 0.000 1.155 61 G CA -0.676 44.029 45.100 -0.657 0.000 0.917 61 G HN 0.208 nan 8.290 nan 0.000 0.493 62 L N 1.356 122.357 121.223 -0.370 0.000 2.319 62 L HA 0.252 4.592 4.340 -0.000 0.000 0.280 62 L C 1.097 177.813 176.870 -0.256 0.000 1.099 62 L CA -0.325 54.317 54.840 -0.331 0.000 0.828 62 L CB 1.214 43.074 42.059 -0.332 0.000 1.150 62 L HN 0.484 nan 8.230 nan 0.000 0.442 63 K N 4.584 124.864 120.400 -0.201 0.000 2.491 63 K HA -0.072 4.247 4.320 -0.000 0.000 0.279 63 K C 0.050 176.584 176.600 -0.110 0.000 1.026 63 K CA 0.301 56.516 56.287 -0.120 0.000 1.070 63 K CB 0.252 32.702 32.500 -0.082 0.000 0.887 63 K HN 0.625 nan 8.250 nan 0.000 0.481 64 E N 1.395 121.552 120.200 -0.072 0.000 2.722 64 E HA -0.227 4.123 4.350 -0.000 0.000 0.265 64 E C -1.009 175.550 176.600 -0.068 0.000 1.081 64 E CA 1.192 57.561 56.400 -0.052 0.000 0.781 64 E CB -0.826 28.851 29.700 -0.039 0.000 1.372 64 E HN 0.633 nan 8.360 nan 0.000 0.423 65 K N 0.536 120.873 120.400 -0.104 0.000 2.477 65 K HA 0.283 4.603 4.320 -0.000 0.000 0.255 65 K C 0.171 176.703 176.600 -0.113 0.000 0.952 65 K CA -0.787 55.437 56.287 -0.105 0.000 0.826 65 K CB 1.049 33.465 32.500 -0.141 0.000 1.331 65 K HN -0.029 nan 8.250 nan 0.000 0.437 66 N N 3.264 121.934 118.700 -0.049 0.000 3.331 66 N HA 0.150 4.890 4.740 -0.000 0.000 0.303 66 N C -0.898 174.607 175.510 -0.010 0.000 1.326 66 N CA -0.151 52.904 53.050 0.008 0.000 1.207 66 N CB -0.089 38.435 38.487 0.061 0.000 1.477 66 N HN 0.425 nan 8.380 nan 0.000 0.541 67 L N 1.335 122.453 121.223 -0.175 0.000 2.438 67 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 67 L C -1.361 175.278 176.870 -0.386 0.000 0.972 67 L CA -0.870 53.896 54.840 -0.123 0.000 0.831 67 L CB 1.453 43.449 42.059 -0.104 0.000 1.273 67 L HN 0.104 nan 8.230 nan 0.000 0.405 68 Y N 2.549 122.840 120.300 -0.017 0.000 2.462 68 Y HA 0.478 5.028 4.550 -0.000 0.000 0.346 68 Y C -0.067 175.945 175.900 0.187 0.000 0.976 68 Y CA -0.692 57.417 58.100 0.016 0.000 1.044 68 Y CB 2.115 40.436 38.460 -0.233 0.000 1.230 68 Y HN 0.324 nan 8.280 nan 0.000 0.455 69 L N 3.198 124.616 121.223 0.324 0.000 2.456 69 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 69 L C 0.126 177.335 176.870 0.565 0.000 1.189 69 L CA 0.179 55.219 54.840 0.335 0.000 0.846 69 L CB 0.615 42.745 42.059 0.119 0.000 1.111 69 L HN 0.803 nan 8.230 nan 0.000 0.475 70 S N 1.657 117.620 115.700 0.437 0.000 2.550 70 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 70 S C -1.123 173.573 174.600 0.160 0.000 1.145 70 S CA -0.969 57.396 58.200 0.275 0.000 0.852 70 S CB 1.661 64.953 63.200 0.153 0.000 1.119 70 S HN 0.549 nan 8.310 nan 0.000 0.465 71 C N 2.854 122.169 119.300 0.025 0.000 2.301 71 C HA 0.898 5.358 4.460 -0.000 0.000 0.323 71 C C 0.222 175.297 174.990 0.143 0.000 1.265 71 C CA -0.462 58.617 59.018 0.101 0.000 1.503 71 C CB -0.303 27.535 27.740 0.163 0.000 2.195 71 C HN 0.982 nan 8.230 nan 0.000 0.477 72 V N 1.654 121.620 119.914 0.087 0.000 3.130 72 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 72 V C -0.718 175.341 176.094 -0.058 0.000 1.158 72 V CA -0.976 61.369 62.300 0.076 0.000 1.029 72 V CB 1.447 33.258 31.823 -0.020 0.000 1.057 72 V HN 0.686 nan 8.190 nan 0.000 0.436 73 L N 1.900 123.114 121.223 -0.014 0.000 2.380 73 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 73 L C 0.186 176.997 176.870 -0.099 0.000 1.138 73 L CA -0.045 54.712 54.840 -0.137 0.000 0.832 73 L CB 0.961 42.986 42.059 -0.057 0.000 1.124 73 L HN 0.722 nan 8.230 nan 0.000 0.454 74 K N 2.166 122.497 120.400 -0.115 0.000 2.541 74 K HA 0.123 4.443 4.320 -0.000 0.000 0.250 74 K C -0.834 175.726 176.600 -0.065 0.000 0.950 74 K CA -0.647 55.597 56.287 -0.071 0.000 0.805 74 K CB 1.343 33.810 32.500 -0.054 0.000 1.166 74 K HN 0.590 nan 8.250 nan 0.000 0.430 75 D N 3.549 123.921 120.400 -0.046 0.000 2.686 75 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 75 D C -0.593 175.679 176.300 -0.046 0.000 1.160 75 D CA 1.740 55.718 54.000 -0.037 0.000 0.645 75 D CB -0.821 39.964 40.800 -0.026 0.000 1.039 75 D HN 0.847 nan 8.370 nan 0.000 0.423 76 D N -2.113 118.252 120.400 -0.057 0.000 3.076 76 D HA -0.265 4.375 4.640 -0.000 0.000 0.218 76 D C 0.217 176.454 176.300 -0.107 0.000 1.156 76 D CA 1.585 55.547 54.000 -0.064 0.000 0.921 76 D CB -1.060 39.720 40.800 -0.033 0.000 1.113 76 D HN 0.710 nan 8.370 nan 0.000 0.418 77 K N 0.587 120.894 120.400 -0.155 0.000 2.378 77 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 77 K C -2.953 173.353 176.600 -0.489 0.000 0.931 77 K CA -1.862 54.274 56.287 -0.252 0.000 0.794 77 K CB 2.407 34.840 32.500 -0.112 0.000 1.181 77 K HN -0.356 nan 8.250 nan 0.000 0.425 78 P HA 0.031 nan 4.420 nan 0.000 0.263 78 P C -1.100 175.786 177.300 -0.690 0.000 1.195 78 P CA -0.051 62.208 63.100 -1.402 0.000 0.762 78 P CB 1.119 31.288 31.700 -2.551 0.000 0.799 79 T N 3.124 117.452 114.554 -0.378 0.000 2.916 79 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 79 T C -1.361 173.349 174.700 0.018 0.000 1.119 79 T CA -0.633 61.419 62.100 -0.080 0.000 1.008 79 T CB 0.606 69.436 68.868 -0.065 0.000 1.129 79 T HN 0.103 nan 8.240 nan 0.000 0.480 80 L N 4.945 126.243 121.223 0.125 0.000 2.307 80 L HA 0.688 5.028 4.340 -0.000 0.000 0.282 80 L C -0.313 176.645 176.870 0.147 0.000 1.051 80 L CA 0.240 55.183 54.840 0.172 0.000 0.804 80 L CB 0.949 43.130 42.059 0.204 0.000 1.197 80 L HN 0.822 nan 8.230 nan 0.000 0.431 81 Q N 3.944 123.837 119.800 0.155 0.000 2.565 81 Q HA 0.601 4.941 4.340 -0.000 0.000 0.294 81 Q C -1.711 174.406 176.000 0.195 0.000 1.005 81 Q CA -1.050 54.841 55.803 0.147 0.000 0.771 81 Q CB 1.819 30.609 28.738 0.087 0.000 1.486 81 Q HN 0.558 nan 8.270 nan 0.000 0.422 82 L N 1.307 122.666 121.223 0.227 0.000 2.280 82 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 82 L C -0.581 176.475 176.870 0.310 0.000 1.023 82 L CA -0.403 54.604 54.840 0.279 0.000 0.819 82 L CB 1.611 43.836 42.059 0.277 0.000 1.212 82 L HN 0.747 nan 8.230 nan 0.000 0.420 83 E N 2.729 123.099 120.200 0.283 0.000 2.199 83 E HA 0.397 4.747 4.350 -0.000 0.000 0.269 83 E C -0.626 176.113 176.600 0.232 0.000 0.899 83 E CA -0.670 55.862 56.400 0.220 0.000 0.772 83 E CB 1.757 31.619 29.700 0.270 0.000 1.155 83 E HN 0.576 nan 8.360 nan 0.000 0.408 84 S N 2.466 118.273 115.700 0.179 0.000 2.580 84 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 84 S C 0.215 174.849 174.600 0.056 0.000 1.329 84 S CA -0.386 57.900 58.200 0.143 0.000 1.036 84 S CB 1.150 64.443 63.200 0.155 0.000 0.919 84 S HN 0.561 nan 8.310 nan 0.000 0.515 85 V N -1.100 118.808 119.914 -0.010 0.000 3.167 85 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 85 V C -0.711 175.395 176.094 0.020 0.000 1.207 85 V CA -1.187 61.038 62.300 -0.125 0.000 1.059 85 V CB 1.621 32.989 31.823 -0.758 0.000 1.079 85 V HN 0.868 nan 8.190 nan 0.000 0.446 86 D N 2.826 123.304 120.400 0.130 0.000 2.346 86 D HA 0.282 4.921 4.640 -0.000 0.000 0.260 86 D C -1.412 175.022 176.300 0.225 0.000 1.252 86 D CA -1.561 52.544 54.000 0.175 0.000 0.895 86 D CB 1.889 42.797 40.800 0.179 0.000 1.097 86 D HN 0.528 nan 8.370 nan 0.000 0.489 87 P HA -0.164 nan 4.420 nan 0.000 0.225 87 P C 1.074 178.449 177.300 0.125 0.000 1.148 87 P CA 0.931 64.116 63.100 0.141 0.000 0.779 87 P CB 0.093 31.846 31.700 0.087 0.000 0.780 88 K N -0.531 119.929 120.400 0.099 0.000 2.288 88 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 88 K C 1.151 177.771 176.600 0.033 0.000 1.048 88 K CA 0.998 57.321 56.287 0.059 0.000 0.956 88 K CB -0.422 32.103 32.500 0.042 0.000 0.746 88 K HN -0.053 nan 8.250 nan 0.000 0.461 89 N N -0.602 118.124 118.700 0.043 0.000 2.205 89 N HA 0.115 4.855 4.740 -0.000 0.000 0.201 89 N C -1.055 174.244 175.510 -0.351 0.000 1.128 89 N CA 0.093 53.064 53.050 -0.133 0.000 0.867 89 N CB 0.422 38.802 38.487 -0.178 0.000 0.996 89 N HN 0.140 nan 8.380 nan 0.000 0.503 90 Y N 0.465 120.749 120.300 -0.026 0.000 2.536 90 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 90 Y C -1.842 174.083 175.900 0.041 0.000 1.000 90 Y CA -1.861 56.209 58.100 -0.050 0.000 1.051 90 Y CB 1.367 39.754 38.460 -0.121 0.000 1.259 90 Y HN -0.089 nan 8.280 nan 0.000 0.468 91 P HA 0.380 nan 4.420 nan 0.000 0.279 91 P C -1.619 175.657 177.300 -0.040 0.000 1.282 91 P CA -0.706 62.486 63.100 0.152 0.000 0.788 91 P CB 1.136 32.950 31.700 0.189 0.000 1.139 92 K N -1.476 118.866 120.400 -0.096 0.000 2.536 92 K HA 0.400 4.719 4.320 -0.000 0.000 0.269 92 K C 0.291 176.863 176.600 -0.047 0.000 0.965 92 K CA -1.003 55.214 56.287 -0.117 0.000 0.860 92 K CB 1.595 33.946 32.500 -0.249 0.000 1.423 92 K HN -0.066 nan 8.250 nan 0.000 0.438 93 K N 0.797 121.183 120.400 -0.024 0.000 2.057 93 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 93 K C 0.170 176.773 176.600 0.005 0.000 1.049 93 K CA 1.374 57.668 56.287 0.011 0.000 0.931 93 K CB -0.102 32.408 32.500 0.016 0.000 0.714 93 K HN 0.353 nan 8.250 nan 0.000 0.440 94 K N 1.297 121.684 120.400 -0.022 0.000 2.363 94 K HA 0.175 4.495 4.320 -0.000 0.000 0.240 94 K C -0.519 176.077 176.600 -0.007 0.000 1.169 94 K CA -0.192 56.086 56.287 -0.014 0.000 1.131 94 K CB 0.370 32.854 32.500 -0.026 0.000 1.771 94 K HN 0.023 nan 8.250 nan 0.000 0.380 95 M N 1.447 121.066 119.600 0.031 0.000 2.242 95 M HA 0.102 4.582 4.480 -0.000 0.000 0.344 95 M C 0.412 176.810 176.300 0.164 0.000 1.140 95 M CA -0.094 55.274 55.300 0.114 0.000 1.160 95 M CB 0.334 33.011 32.600 0.127 0.000 1.491 95 M HN 0.293 nan 8.290 nan 0.000 0.459 96 E N 1.168 121.550 120.200 0.303 0.000 2.437 96 E HA -0.057 4.292 4.350 -0.000 0.000 0.263 96 E C 0.763 177.361 176.600 -0.003 0.000 1.030 96 E CA 0.225 56.701 56.400 0.126 0.000 0.934 96 E CB 0.482 30.232 29.700 0.084 0.000 0.943 96 E HN 0.435 nan 8.360 nan 0.000 0.444 97 K N 3.245 123.572 120.400 -0.121 0.000 2.089 97 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 97 K C 1.758 178.186 176.600 -0.286 0.000 1.048 97 K CA 2.123 58.297 56.287 -0.189 0.000 0.926 97 K CB -0.023 32.345 32.500 -0.220 0.000 0.714 97 K HN 0.560 nan 8.250 nan 0.000 0.448 98 R N -0.693 119.568 120.500 -0.398 0.000 2.170 98 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 98 R C 1.321 177.363 176.300 -0.431 0.000 1.145 98 R CA 1.728 57.544 56.100 -0.475 0.000 0.984 98 R CB -0.618 29.335 30.300 -0.578 0.000 0.869 98 R HN 0.204 nan 8.270 nan 0.000 0.455 99 F N 1.111 120.980 119.950 -0.134 0.000 2.754 99 F HA 0.229 4.756 4.527 -0.000 0.000 0.297 99 F C 0.649 176.374 175.800 -0.125 0.000 1.122 99 F CA -0.482 57.483 58.000 -0.058 0.000 1.400 99 F CB 0.325 39.303 39.000 -0.037 0.000 1.117 99 F HN -0.229 nan 8.300 nan 0.000 0.587 100 V N 1.164 121.005 119.914 -0.122 0.000 2.465 100 V HA 0.192 4.312 4.120 -0.000 0.000 0.279 100 V C -0.468 175.339 176.094 -0.478 0.000 1.045 100 V CA -0.583 61.632 62.300 -0.141 0.000 0.938 100 V CB 0.761 32.536 31.823 -0.080 0.000 0.986 100 V HN -0.120 nan 8.190 nan 0.000 0.467 101 F N 2.503 122.487 119.950 0.057 0.000 2.495 101 F HA 0.483 5.010 4.527 -0.000 0.000 0.327 101 F C 0.512 176.364 175.800 0.086 0.000 1.103 101 F CA -0.917 57.133 58.000 0.083 0.000 0.949 101 F CB 1.473 40.555 39.000 0.138 0.000 1.142 101 F HN 0.354 nan 8.300 nan 0.000 0.457 102 N N 2.946 121.771 118.700 0.208 0.000 2.415 102 N HA 0.052 4.792 4.740 -0.000 0.000 0.246 102 N C -0.379 175.206 175.510 0.124 0.000 1.078 102 N CA -0.267 52.861 53.050 0.129 0.000 0.942 102 N CB 1.112 39.634 38.487 0.059 0.000 1.140 102 N HN 0.559 nan 8.380 nan 0.000 0.501 103 K N 3.767 124.221 120.400 0.090 0.000 2.338 103 K HA 0.231 4.551 4.320 -0.000 0.000 0.290 103 K C -0.528 176.003 176.600 -0.115 0.000 1.069 103 K CA -0.100 56.105 56.287 -0.138 0.000 0.941 103 K CB 0.204 32.691 32.500 -0.021 0.000 1.023 103 K HN 0.472 nan 8.250 nan 0.000 0.477 104 I N 3.912 124.381 120.570 -0.168 0.000 2.378 104 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 104 I C -0.128 175.943 176.117 -0.077 0.000 0.992 104 I CA -0.666 60.598 61.300 -0.061 0.000 1.154 104 I CB 1.792 39.800 38.000 0.012 0.000 1.315 104 I HN 0.518 nan 8.210 nan 0.000 0.448 105 E N 6.725 126.905 120.200 -0.032 0.000 2.115 105 E HA 0.519 4.869 4.350 -0.000 0.000 0.282 105 E C -0.948 175.647 176.600 -0.009 0.000 0.987 105 E CA -0.356 56.031 56.400 -0.022 0.000 0.797 105 E CB 1.408 31.112 29.700 0.006 0.000 1.086 105 E HN 0.353 nan 8.360 nan 0.000 0.397 106 I N 2.999 123.560 120.570 -0.014 0.000 2.534 106 I HA 0.125 4.295 4.170 -0.000 0.000 0.288 106 I C -0.332 175.778 176.117 -0.012 0.000 1.077 106 I CA -0.718 60.576 61.300 -0.010 0.000 1.051 106 I CB 1.739 39.730 38.000 -0.015 0.000 1.234 106 I HN 0.647 nan 8.210 nan 0.000 0.425 107 N N 5.204 123.900 118.700 -0.006 0.000 2.707 107 N HA -0.246 4.494 4.740 -0.000 0.000 0.253 107 N C 0.363 175.871 175.510 -0.003 0.000 0.998 107 N CA 0.877 53.923 53.050 -0.006 0.000 0.751 107 N CB -0.835 37.645 38.487 -0.013 0.000 0.920 107 N HN 0.779 nan 8.380 nan 0.000 0.539 108 N N -2.890 115.812 118.700 0.005 0.000 2.863 108 N HA -0.216 4.524 4.740 -0.000 0.000 0.245 108 N C -0.818 174.699 175.510 0.011 0.000 1.001 108 N CA 1.246 54.303 53.050 0.012 0.000 0.901 108 N CB -0.310 38.186 38.487 0.014 0.000 1.124 108 N HN 0.487 nan 8.380 nan 0.000 0.582 109 K N 0.576 120.975 120.400 -0.002 0.000 2.350 109 K HA 0.653 4.973 4.320 -0.000 0.000 0.241 109 K C -0.158 176.432 176.600 -0.017 0.000 0.994 109 K CA -0.564 55.720 56.287 -0.004 0.000 0.839 109 K CB 1.986 34.472 32.500 -0.024 0.000 1.244 109 K HN -0.035 nan 8.250 nan 0.000 0.443 110 L N 1.358 122.574 121.223 -0.012 0.000 2.346 110 L HA 0.457 4.797 4.340 -0.000 0.000 0.274 110 L C -0.303 176.501 176.870 -0.110 0.000 1.007 110 L CA -0.682 54.077 54.840 -0.135 0.000 0.818 110 L CB 1.898 43.812 42.059 -0.243 0.000 1.284 110 L HN 0.501 nan 8.230 nan 0.000 0.424 111 E N 1.934 121.983 120.200 -0.252 0.000 2.238 111 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 111 E C -1.600 174.776 176.600 -0.373 0.000 0.887 111 E CA -0.573 55.774 56.400 -0.089 0.000 0.769 111 E CB 2.394 32.151 29.700 0.094 0.000 1.187 111 E HN 0.267 nan 8.360 nan 0.000 0.416 112 F N 1.686 121.745 119.950 0.182 0.000 2.359 112 F HA 0.214 4.741 4.527 -0.000 0.000 0.370 112 F C 0.365 176.330 175.800 0.275 0.000 1.077 112 F CA -0.590 57.471 58.000 0.101 0.000 1.136 112 F CB 1.045 39.899 39.000 -0.243 0.000 1.387 112 F HN 0.302 nan 8.300 nan 0.000 0.468 113 E N 1.745 122.117 120.200 0.286 0.000 2.249 113 E HA 0.200 4.550 4.350 -0.000 0.000 0.280 113 E C -0.191 176.476 176.600 0.111 0.000 1.016 113 E CA -0.380 55.988 56.400 -0.054 0.000 0.830 113 E CB 1.409 30.959 29.700 -0.250 0.000 1.081 113 E HN 0.431 nan 8.360 nan 0.000 0.395 114 S N 3.013 118.754 115.700 0.068 0.000 2.525 114 S HA 0.102 4.572 4.470 -0.000 0.000 0.285 114 S C 1.012 175.533 174.600 -0.132 0.000 1.283 114 S CA 0.340 58.482 58.200 -0.097 0.000 1.072 114 S CB 0.825 64.078 63.200 0.088 0.000 0.867 114 S HN 0.602 nan 8.310 nan 0.000 0.492 115 A N 4.402 127.085 122.820 -0.229 0.000 1.933 115 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 115 A C 2.079 179.530 177.584 -0.222 0.000 1.175 115 A CA 1.783 53.716 52.037 -0.174 0.000 0.628 115 A CB -0.839 18.062 19.000 -0.166 0.000 0.814 115 A HN 0.866 nan 8.150 nan 0.000 0.444 116 Q N -1.449 118.149 119.800 -0.337 0.000 2.119 116 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 116 Q C -0.672 174.908 176.000 -0.700 0.000 0.972 116 Q CA 1.111 56.568 55.803 -0.577 0.000 0.847 116 Q CB -0.108 28.133 28.738 -0.828 0.000 0.903 116 Q HN 0.506 nan 8.270 nan 0.000 0.433 117 F N 1.013 120.876 119.950 -0.144 0.000 2.532 117 F HA 0.431 4.958 4.527 -0.000 0.000 0.365 117 F C -2.233 173.598 175.800 0.051 0.000 1.112 117 F CA -3.012 54.929 58.000 -0.098 0.000 1.082 117 F CB 1.500 40.322 39.000 -0.297 0.000 1.319 117 F HN -0.099 nan 8.300 nan 0.000 0.457 118 P HA 0.059 nan 4.420 nan 0.000 0.262 118 P C -0.191 177.230 177.300 0.202 0.000 1.182 118 P CA 0.621 63.793 63.100 0.121 0.000 0.761 118 P CB 0.278 32.026 31.700 0.079 0.000 0.795 119 N N -1.246 117.444 118.700 -0.016 0.000 2.878 119 N HA -0.194 4.546 4.740 -0.000 0.000 0.247 119 N C -1.086 174.351 175.510 -0.123 0.000 1.021 119 N CA 0.709 53.721 53.050 -0.063 0.000 0.873 119 N CB -1.889 36.658 38.487 0.100 0.000 1.128 119 N HN 0.445 nan 8.380 nan 0.000 0.571 120 W N 0.593 121.770 121.300 -0.206 0.000 2.469 120 W HA 0.651 5.311 4.660 -0.000 0.000 0.320 120 W C -0.101 176.312 176.519 -0.176 0.000 1.086 120 W CA -0.182 57.141 57.345 -0.036 0.000 1.211 120 W CB 0.539 30.018 29.460 0.033 0.000 1.298 120 W HN -0.062 nan 8.180 nan 0.000 0.525 121 Y N 2.271 122.729 120.300 0.262 0.000 2.553 121 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 121 Y C 0.359 176.350 175.900 0.152 0.000 1.019 121 Y CA -1.518 56.712 58.100 0.217 0.000 1.032 121 Y CB 1.187 39.716 38.460 0.115 0.000 1.284 121 Y HN 0.055 nan 8.280 nan 0.000 0.466 122 I N 2.390 123.152 120.570 0.319 0.000 2.668 122 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 122 I C -0.103 176.092 176.117 0.130 0.000 1.168 122 I CA 0.969 62.323 61.300 0.091 0.000 1.424 122 I CB 0.138 38.024 38.000 -0.191 0.000 1.377 122 I HN 0.527 nan 8.210 nan 0.000 0.560 123 S N 3.376 118.979 115.700 -0.162 0.000 2.595 123 S HA 0.693 5.163 4.470 -0.000 0.000 0.281 123 S C -0.294 174.078 174.600 -0.380 0.000 1.117 123 S CA -0.798 57.195 58.200 -0.345 0.000 0.873 123 S CB 2.318 64.957 63.200 -0.936 0.000 1.108 123 S HN 0.753 nan 8.310 nan 0.000 0.477 124 T N -1.241 113.248 114.554 -0.109 0.000 2.906 124 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 124 T C -0.348 174.487 174.700 0.226 0.000 1.075 124 T CA -0.711 61.453 62.100 0.107 0.000 1.005 124 T CB 1.410 70.319 68.868 0.067 0.000 1.136 124 T HN 0.357 nan 8.240 nan 0.000 0.498 125 S N 1.226 117.113 115.700 0.312 0.000 2.632 125 S HA 0.226 4.696 4.470 -0.000 0.000 0.271 125 S C 1.208 175.870 174.600 0.104 0.000 1.260 125 S CA -0.868 57.461 58.200 0.215 0.000 1.010 125 S CB 1.242 64.539 63.200 0.161 0.000 0.965 125 S HN 0.722 nan 8.310 nan 0.000 0.534 126 Q N 0.614 120.460 119.800 0.076 0.000 2.123 126 Q HA 0.095 4.435 4.340 -0.000 0.000 0.199 126 Q C 0.956 176.999 176.000 0.072 0.000 0.966 126 Q CA 0.563 56.401 55.803 0.057 0.000 0.845 126 Q CB -0.641 28.123 28.738 0.044 0.000 0.907 126 Q HN 0.790 nan 8.270 nan 0.000 0.439 127 A N 1.590 124.449 122.820 0.065 0.000 2.507 127 A HA 0.064 4.384 4.320 -0.000 0.000 0.235 127 A C 0.119 177.749 177.584 0.076 0.000 1.070 127 A CA -0.156 51.918 52.037 0.062 0.000 0.768 127 A CB 0.103 19.129 19.000 0.044 0.000 1.011 127 A HN 0.117 nan 8.150 nan 0.000 0.502 128 E N 0.619 120.867 120.200 0.080 0.000 2.343 128 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 128 E C 0.450 177.088 176.600 0.063 0.000 1.047 128 E CA 0.442 56.895 56.400 0.089 0.000 0.874 128 E CB 0.160 29.923 29.700 0.105 0.000 1.033 128 E HN 0.706 nan 8.360 nan 0.000 0.409 129 N N 2.736 121.471 118.700 0.058 0.000 2.725 129 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 129 N C -0.930 174.610 175.510 0.049 0.000 1.031 129 N CA -0.076 53.002 53.050 0.047 0.000 0.720 129 N CB -0.349 38.162 38.487 0.041 0.000 0.930 129 N HN 0.313 nan 8.380 nan 0.000 0.543 130 M N 0.096 119.734 119.600 0.065 0.000 2.644 130 M HA 0.522 5.002 4.480 -0.000 0.000 0.316 130 M C -2.215 174.151 176.300 0.109 0.000 1.200 130 M CA -2.126 53.218 55.300 0.073 0.000 0.944 130 M CB 0.627 33.273 32.600 0.075 0.000 1.691 130 M HN -0.110 nan 8.290 nan 0.000 0.471 131 P HA 0.179 nan 4.420 nan 0.000 0.272 131 P C -0.549 176.930 177.300 0.298 0.000 1.223 131 P CA -0.403 62.796 63.100 0.164 0.000 0.784 131 P CB 0.343 32.126 31.700 0.139 0.000 0.923 132 V N 3.460 123.526 119.914 0.252 0.000 2.530 132 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 132 V C 0.263 176.562 176.094 0.342 0.000 1.048 132 V CA 0.423 62.875 62.300 0.253 0.000 0.997 132 V CB -0.609 31.296 31.823 0.137 0.000 0.987 132 V HN 0.528 nan 8.190 nan 0.000 0.477 133 F N 3.402 123.432 119.950 0.133 0.000 2.726 133 F HA 0.783 5.310 4.527 -0.000 0.000 0.324 133 F C -1.244 174.675 175.800 0.198 0.000 1.140 133 F CA -1.787 56.300 58.000 0.145 0.000 0.964 133 F CB 1.363 40.441 39.000 0.129 0.000 1.399 133 F HN 0.249 nan 8.300 nan 0.000 0.491 134 L N 1.993 123.419 121.223 0.338 0.000 2.260 134 L HA 0.716 5.056 4.340 -0.000 0.000 0.289 134 L C 0.089 177.289 176.870 0.550 0.000 1.057 134 L CA 0.016 55.067 54.840 0.352 0.000 0.811 134 L CB 0.529 42.807 42.059 0.365 0.000 1.184 134 L HN 0.911 nan 8.230 nan 0.000 0.429 135 G N 2.385 111.351 108.800 0.278 0.000 2.388 135 G HA2 0.454 4.414 3.960 -0.000 0.000 0.330 135 G HA3 0.454 4.414 3.960 -0.000 0.000 0.330 135 G C 0.613 175.401 174.900 -0.186 0.000 1.142 135 G CA -0.262 44.943 45.100 0.174 0.000 0.908 135 G HN 0.777 nan 8.290 nan 0.000 0.473 136 G N -0.563 107.711 108.800 -0.877 0.000 3.061 136 G HA2 0.369 4.329 3.960 -0.000 0.000 0.208 136 G HA3 0.369 4.329 3.960 -0.000 0.000 0.208 136 G C 0.513 175.000 174.900 -0.688 0.000 1.175 136 G CA 0.963 45.054 45.100 -1.683 0.000 0.812 136 G HN 0.881 nan 8.290 nan 0.000 0.523 137 T N -1.393 113.013 114.554 -0.247 0.000 2.830 137 T HA 0.332 4.682 4.350 -0.000 0.000 0.322 137 T C 0.482 175.108 174.700 -0.124 0.000 1.501 137 T CA -0.494 61.560 62.100 -0.077 0.000 1.036 137 T CB 1.205 70.003 68.868 -0.116 0.000 1.379 137 T HN 0.151 nan 8.240 nan 0.000 0.493 138 K N 1.027 121.240 120.400 -0.313 0.000 2.374 138 K HA 0.430 4.750 4.320 -0.000 0.000 0.196 138 K C 0.949 177.390 176.600 -0.266 0.000 1.023 138 K CA -0.294 55.642 56.287 -0.584 0.000 1.103 138 K CB 0.352 32.276 32.500 -0.961 0.000 0.848 138 K HN 0.449 nan 8.250 nan 0.000 0.528 139 G N 0.578 109.281 108.800 -0.160 0.000 2.641 139 G HA2 0.525 4.485 3.960 -0.000 0.000 0.239 139 G HA3 0.525 4.485 3.960 -0.000 0.000 0.239 139 G C 0.113 174.962 174.900 -0.084 0.000 1.402 139 G CA -0.282 44.756 45.100 -0.104 0.000 1.046 139 G HN 0.437 nan 8.290 nan 0.000 0.565 140 G N -1.460 107.306 108.800 -0.055 0.000 2.750 140 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.228 140 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.228 140 G C 0.672 175.557 174.900 -0.025 0.000 1.367 140 G CA 0.660 45.739 45.100 -0.034 0.000 0.871 140 G HN 0.744 nan 8.290 nan 0.000 0.560 141 Q N -0.440 119.359 119.800 -0.003 0.000 2.331 141 Q HA 0.084 4.424 4.340 -0.000 0.000 0.203 141 Q C 0.704 176.716 176.000 0.019 0.000 0.944 141 Q CA 0.833 56.639 55.803 0.005 0.000 0.892 141 Q CB 0.078 28.823 28.738 0.012 0.000 0.983 141 Q HN 0.628 nan 8.270 nan 0.000 0.482 142 D N -0.154 120.272 120.400 0.043 0.000 2.377 142 D HA 0.179 4.819 4.640 -0.000 0.000 0.245 142 D C -0.170 176.121 176.300 -0.015 0.000 1.196 142 D CA 0.040 54.084 54.000 0.073 0.000 0.962 142 D CB 0.910 41.839 40.800 0.215 0.000 1.127 142 D HN 0.096 nan 8.370 nan 0.000 0.471 143 I N 0.251 120.796 120.570 -0.043 0.000 2.336 143 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 143 I C 1.089 177.102 176.117 -0.174 0.000 0.991 143 I CA -0.185 61.030 61.300 -0.141 0.000 1.227 143 I CB 1.431 39.316 38.000 -0.192 0.000 1.366 143 I HN 0.368 nan 8.210 nan 0.000 0.466 144 T N -1.083 113.362 114.554 -0.183 0.000 3.111 144 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 144 T C 0.053 174.737 174.700 -0.027 0.000 0.983 144 T CA -0.450 61.613 62.100 -0.062 0.000 0.900 144 T CB -0.065 68.692 68.868 -0.185 0.000 1.132 144 T HN 0.338 nan 8.240 nan 0.000 0.531 145 D N 0.966 121.202 120.400 -0.273 0.000 2.185 145 D HA 0.648 5.288 4.640 -0.000 0.000 0.247 145 D C -0.965 175.026 176.300 -0.516 0.000 1.027 145 D CA -0.218 53.663 54.000 -0.197 0.000 0.861 145 D CB 1.616 42.325 40.800 -0.152 0.000 1.202 145 D HN 0.170 nan 8.370 nan 0.000 0.453 146 F N -0.395 119.548 119.950 -0.012 0.000 2.650 146 F HA 0.428 4.955 4.527 -0.000 0.000 0.320 146 F C 0.562 176.371 175.800 0.016 0.000 1.091 146 F CA -0.765 57.252 58.000 0.029 0.000 0.962 146 F CB 1.909 40.990 39.000 0.136 0.000 1.363 146 F HN 0.100 nan 8.300 nan 0.000 0.482 147 T N -0.733 113.956 114.554 0.224 0.000 2.907 147 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 147 T C -0.906 173.879 174.700 0.142 0.000 1.043 147 T CA -0.782 61.402 62.100 0.140 0.000 1.003 147 T CB 1.960 70.878 68.868 0.083 0.000 1.084 147 T HN 0.725 nan 8.240 nan 0.000 0.483 148 M N 1.795 121.440 119.600 0.075 0.000 2.436 148 M HA 0.548 5.028 4.480 -0.000 0.000 0.331 148 M C -1.640 174.605 176.300 -0.092 0.000 1.135 148 M CA -0.549 54.734 55.300 -0.029 0.000 0.987 148 M CB 1.791 34.336 32.600 -0.092 0.000 1.687 148 M HN 0.731 nan 8.290 nan 0.000 0.445 149 Q N 3.223 122.944 119.800 -0.132 0.000 2.353 149 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 149 Q C -1.687 174.199 176.000 -0.190 0.000 1.045 149 Q CA -0.214 55.550 55.803 -0.066 0.000 0.811 149 Q CB 1.934 30.691 28.738 0.032 0.000 1.305 149 Q HN 0.576 nan 8.270 nan 0.000 0.447 150 F N 0.786 120.780 119.950 0.073 0.000 2.427 150 F HA 0.434 4.961 4.527 -0.000 0.000 0.352 150 F C 0.131 175.964 175.800 0.055 0.000 1.100 150 F CA -0.599 57.443 58.000 0.069 0.000 1.191 150 F CB 0.749 39.786 39.000 0.062 0.000 1.128 150 F HN 0.177 nan 8.300 nan 0.000 0.533 151 V N 3.433 123.462 119.914 0.192 0.000 2.555 151 V HA 0.316 4.436 4.120 -0.000 0.000 0.302 151 V C 0.055 176.223 176.094 0.123 0.000 1.038 151 V CA -0.997 61.376 62.300 0.121 0.000 0.887 151 V CB 1.889 33.753 31.823 0.068 0.000 0.991 151 V HN 0.963 nan 8.190 nan 0.000 0.434 152 S N 0.000 115.755 115.700 0.092 0.000 2.498 152 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 152 S CA 0.000 58.244 58.200 0.073 0.000 1.107 152 S CB 0.000 63.230 63.200 0.050 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517