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 2jgc_1_A DATA FIRST_RESID 47 DATA SEQUENCE VVPGPAEHPL QYNYTFWYSR RTPGRXXXXX XXXQNIKQIG TFASVEQFWR DATA SEQUENCE FYSHMVRPGD LTGHSDFHLF KEGIKPMWED DANKNGGKWI IRLRKGLASR DATA SEQUENCE CWENLILAML GEQFMVGEEI CGAVVSVRFQ EDIISIWNKT ASDQATTARI DATA SEQUENCE RDTLRRVLNL PPNTIMEYKT HTDXXXXXXX XGPQRLLF 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 47 V HA 0.000 nan 4.120 nan 0.000 0.244 47 V C 0.000 176.135 176.094 0.068 0.000 1.182 47 V CA 0.000 62.343 62.300 0.072 0.000 1.235 47 V CB 0.000 31.880 31.823 0.094 0.000 1.184 48 V N 6.456 126.414 119.914 0.074 0.000 2.823 48 V HA 0.658 4.789 4.120 0.019 0.000 0.312 48 V C -2.153 173.990 176.094 0.083 0.000 1.072 48 V CA -1.935 60.404 62.300 0.065 0.000 0.937 48 V CB 3.258 35.108 31.823 0.044 0.000 1.013 48 V HN 0.753 nan 8.190 nan 0.000 0.430 49 P HA 0.160 nan 4.420 nan 0.000 0.268 49 P C 0.129 177.467 177.300 0.064 0.000 1.205 49 P CA 0.262 63.417 63.100 0.092 0.000 0.771 49 P CB 0.558 32.308 31.700 0.082 0.000 0.858 50 G N 3.189 112.029 108.800 0.066 0.000 2.651 50 G HA2 0.229 4.200 3.960 0.019 0.000 0.260 50 G HA3 0.229 4.200 3.960 0.019 0.000 0.260 50 G C -1.489 173.424 174.900 0.021 0.000 1.216 50 G CA -1.062 44.064 45.100 0.044 0.000 0.913 50 G HN 0.290 nan 8.290 nan 0.000 0.535 51 P HA -0.284 nan 4.420 nan 0.000 0.216 51 P C 1.080 178.368 177.300 -0.020 0.000 1.062 51 P CA 3.056 66.156 63.100 -0.001 0.000 0.995 51 P CB 0.119 31.820 31.700 0.001 0.000 0.762 52 A N -1.500 121.299 122.820 -0.034 0.000 2.749 52 A HA 0.203 4.535 4.320 0.019 0.000 0.299 52 A C 0.350 177.846 177.584 -0.147 0.000 1.105 52 A CA -0.311 51.676 52.037 -0.083 0.000 0.987 52 A CB -0.367 18.595 19.000 -0.063 0.000 1.180 52 A HN 0.173 nan 8.150 nan 0.000 0.528 53 E N -0.100 120.046 120.200 -0.089 0.000 2.342 53 E HA 0.311 4.672 4.350 0.019 0.000 0.257 53 E C -0.949 175.555 176.600 -0.160 0.000 1.150 53 E CA -0.521 55.842 56.400 -0.062 0.000 0.926 53 E CB 0.434 30.174 29.700 0.066 0.000 1.074 53 E HN 0.595 nan 8.360 nan 0.000 0.449 54 H N 1.579 120.705 119.070 0.092 0.000 2.640 54 H HA 0.185 4.752 4.556 0.018 0.000 0.297 54 H C -2.065 173.317 175.328 0.090 0.000 1.073 54 H CA -1.899 54.198 56.048 0.081 0.000 1.305 54 H CB 0.292 30.105 29.762 0.085 0.000 1.404 54 H HN 0.224 nan 8.280 nan 0.000 0.459 55 P HA 0.045 nan 4.420 nan 0.000 0.272 55 P C -0.360 177.007 177.300 0.113 0.000 1.230 55 P CA -0.232 62.936 63.100 0.112 0.000 0.788 55 P CB 1.473 33.209 31.700 0.059 0.000 0.949 56 L N 0.942 122.231 121.223 0.110 0.000 2.365 56 L HA 0.294 4.646 4.340 0.019 0.000 0.267 56 L C 2.094 178.962 176.870 -0.003 0.000 1.033 56 L CA -0.612 54.286 54.840 0.096 0.000 0.802 56 L CB 0.670 42.848 42.059 0.198 0.000 1.267 56 L HN 0.276 nan 8.230 nan 0.000 0.457 57 Q N 0.325 120.086 119.800 -0.065 0.000 2.170 57 Q HA -0.065 4.287 4.340 0.019 0.000 0.203 57 Q C -1.064 174.530 176.000 -0.676 0.000 0.976 57 Q CA 1.747 57.334 55.803 -0.360 0.000 0.858 57 Q CB 0.095 28.601 28.738 -0.387 0.000 0.907 57 Q HN 0.474 nan 8.270 nan 0.000 0.433 58 Y N -1.123 119.149 120.300 -0.046 0.000 2.588 58 Y HA 0.422 4.981 4.550 0.015 0.000 0.343 58 Y C -0.445 175.316 175.900 -0.231 0.000 1.065 58 Y CA -1.763 56.207 58.100 -0.216 0.000 1.038 58 Y CB 0.897 39.070 38.460 -0.478 0.000 1.297 58 Y HN -0.217 nan 8.280 nan 0.000 0.467 59 N N 0.823 119.471 118.700 -0.087 0.000 2.492 59 N HA 0.172 4.924 4.740 0.019 0.000 0.260 59 N C -1.390 173.845 175.510 -0.458 0.000 1.215 59 N CA 0.055 52.995 53.050 -0.184 0.000 0.923 59 N CB 0.206 38.623 38.487 -0.117 0.000 1.092 59 N HN 0.481 nan 8.380 nan 0.000 0.448 60 Y N -0.736 119.174 120.300 -0.650 0.000 2.570 60 Y HA 0.452 5.018 4.550 0.028 0.000 0.345 60 Y C 0.296 175.789 175.900 -0.679 0.000 1.014 60 Y CA -0.711 56.985 58.100 -0.673 0.000 1.063 60 Y CB 1.896 39.855 38.460 -0.836 0.000 1.272 60 Y HN 0.240 nan 8.280 nan 0.000 0.477 61 T N 2.494 116.955 114.554 -0.155 0.000 2.812 61 T HA 0.421 4.783 4.350 0.019 0.000 0.282 61 T C -0.946 173.727 174.700 -0.045 0.000 0.990 61 T CA -0.677 61.315 62.100 -0.180 0.000 0.960 61 T CB 0.195 68.919 68.868 -0.239 0.000 0.948 61 T HN 0.275 nan 8.240 nan 0.000 0.438 62 F N 2.538 122.459 119.950 -0.047 0.000 2.456 62 F HA 0.456 4.997 4.527 0.023 0.000 0.358 62 F C -0.178 175.605 175.800 -0.028 0.000 1.095 62 F CA -0.224 57.833 58.000 0.095 0.000 1.216 62 F CB 0.743 39.732 39.000 -0.019 0.000 1.125 62 F HN 0.511 nan 8.300 nan 0.000 0.549 63 W N 3.776 125.351 121.300 0.459 0.000 2.864 63 W HA 0.510 5.179 4.660 0.015 0.000 0.343 63 W C -1.341 175.542 176.519 0.605 0.000 1.109 63 W CA -1.257 56.301 57.345 0.355 0.000 1.192 63 W CB 0.801 30.318 29.460 0.096 0.000 1.426 63 W HN 0.312 nan 8.180 nan 0.000 0.529 64 Y N 1.717 122.373 120.300 0.594 0.000 2.477 64 Y HA 0.699 5.260 4.550 0.019 0.000 0.347 64 Y C -0.497 175.615 175.900 0.354 0.000 0.981 64 Y CA -0.859 57.554 58.100 0.521 0.000 1.033 64 Y CB 1.819 40.533 38.460 0.423 0.000 1.245 64 Y HN 0.414 nan 8.280 nan 0.000 0.455 65 S N 6.168 121.575 115.700 -0.487 0.000 2.546 65 S HA 0.641 5.123 4.470 0.019 0.000 0.274 65 S C -1.581 172.564 174.600 -0.759 0.000 1.121 65 S CA -1.119 56.788 58.200 -0.488 0.000 0.887 65 S CB 2.259 65.418 63.200 -0.069 0.000 1.094 65 S HN 0.849 nan 8.310 nan 0.000 0.474 66 R N 1.398 121.640 120.500 -0.430 0.000 2.473 66 R HA 0.528 4.880 4.340 0.019 0.000 0.303 66 R C -0.801 175.479 176.300 -0.033 0.000 1.002 66 R CA -0.392 55.595 56.100 -0.189 0.000 0.884 66 R CB 1.271 31.532 30.300 -0.065 0.000 1.173 66 R HN 0.840 nan 8.270 nan 0.000 0.464 67 R N 0.269 120.806 120.500 0.061 0.000 3.029 67 R HA 0.491 4.842 4.340 0.019 0.000 0.239 67 R C -0.560 175.711 176.300 -0.048 0.000 1.351 67 R CA -0.770 55.356 56.100 0.044 0.000 1.052 67 R CB 1.954 32.298 30.300 0.074 0.000 1.354 67 R HN 0.569 nan 8.270 nan 0.000 0.499 68 T N 0.161 114.613 114.554 -0.169 0.000 2.895 68 T HA 0.438 4.800 4.350 0.019 0.000 0.283 68 T C -2.462 171.937 174.700 -0.502 0.000 1.014 68 T CA -2.022 59.894 62.100 -0.307 0.000 1.037 68 T CB 1.559 70.338 68.868 -0.149 0.000 1.006 68 T HN 0.286 nan 8.240 nan 0.000 0.468 69 P HA 0.262 nan 4.420 nan 0.000 0.267 69 P C 1.164 178.385 177.300 -0.132 0.000 1.200 69 P CA 0.686 63.583 63.100 -0.339 0.000 0.772 69 P CB 0.260 31.884 31.700 -0.127 0.000 0.855 70 G N 0.674 109.447 108.800 -0.044 0.000 2.267 70 G HA2 -0.284 3.688 3.960 0.019 0.000 0.257 70 G HA3 -0.284 3.688 3.960 0.019 0.000 0.257 70 G C 0.595 175.482 174.900 -0.023 0.000 0.998 70 G CA 0.490 45.577 45.100 -0.023 0.000 0.620 70 G HN 0.735 nan 8.290 nan 0.000 0.529 81 N N 1.004 119.701 118.700 -0.005 0.000 2.322 81 N HA 0.248 4.999 4.740 0.019 0.000 0.216 81 N C -0.673 174.832 175.510 -0.007 0.000 1.144 81 N CA 0.427 53.478 53.050 0.001 0.000 0.830 81 N CB 0.571 39.052 38.487 -0.010 0.000 1.034 81 N HN 0.283 nan 8.380 nan 0.000 0.484 82 I N 0.954 121.531 120.570 0.012 0.000 2.478 82 I HA 0.268 4.449 4.170 0.019 0.000 0.287 82 I C -1.255 174.978 176.117 0.193 0.000 1.042 82 I CA -0.773 60.547 61.300 0.033 0.000 1.067 82 I CB 0.984 38.902 38.000 -0.137 0.000 1.233 82 I HN -0.072 nan 8.210 nan 0.000 0.431 83 K N 5.591 126.169 120.400 0.297 0.000 2.443 83 K HA 0.574 4.905 4.320 0.019 0.000 0.251 83 K C -1.499 175.239 176.600 0.230 0.000 0.972 83 K CA -0.957 55.494 56.287 0.274 0.000 0.833 83 K CB 1.669 34.285 32.500 0.193 0.000 1.317 83 K HN 0.426 nan 8.250 nan 0.000 0.441 84 Q N 1.692 121.445 119.800 -0.078 0.000 2.279 84 Q HA 0.279 4.630 4.340 0.019 0.000 0.256 84 Q C 0.214 176.107 176.000 -0.179 0.000 0.937 84 Q CA -0.250 55.293 55.803 -0.433 0.000 0.933 84 Q CB 1.394 29.716 28.738 -0.693 0.000 1.189 84 Q HN 0.626 nan 8.270 nan 0.000 0.417 85 I N 0.521 121.005 120.570 -0.145 0.000 2.628 85 I HA 0.155 4.337 4.170 0.019 0.000 0.255 85 I C 0.938 176.963 176.117 -0.155 0.000 1.119 85 I CA 0.502 61.761 61.300 -0.068 0.000 1.448 85 I CB 0.518 38.501 38.000 -0.030 0.000 1.133 85 I HN 0.745 nan 8.210 nan 0.000 0.438 86 G N -0.488 108.099 108.800 -0.354 0.000 2.355 86 G HA2 0.357 4.329 3.960 0.019 0.000 0.296 86 G HA3 0.357 4.329 3.960 0.019 0.000 0.296 86 G C -1.280 173.349 174.900 -0.451 0.000 1.507 86 G CA -0.501 44.294 45.100 -0.509 0.000 0.823 86 G HN -0.186 nan 8.290 nan 0.000 0.569 87 T N 0.601 115.078 114.554 -0.128 0.000 2.841 87 T HA 0.750 5.112 4.350 0.019 0.000 0.283 87 T C -0.925 173.957 174.700 0.302 0.000 1.000 87 T CA -0.288 61.804 62.100 -0.013 0.000 0.977 87 T CB 0.965 69.805 68.868 -0.046 0.000 0.979 87 T HN 0.912 nan 8.240 nan 0.000 0.446 88 F N -0.288 119.779 119.950 0.194 0.000 2.599 88 F HA 0.858 5.401 4.527 0.025 0.000 0.311 88 F C 0.237 176.169 175.800 0.219 0.000 1.076 88 F CA -1.470 56.702 58.000 0.286 0.000 0.937 88 F CB 1.372 40.621 39.000 0.416 0.000 1.282 88 F HN 0.537 nan 8.300 nan 0.000 0.460 89 A N 0.868 123.905 122.820 0.362 0.000 2.508 89 A HA 0.606 4.938 4.320 0.019 0.000 0.250 89 A C 0.157 177.897 177.584 0.260 0.000 1.208 89 A CA 0.580 52.748 52.037 0.219 0.000 0.960 89 A CB -0.492 18.592 19.000 0.141 0.000 1.099 89 A HN 1.030 nan 8.150 nan 0.000 0.542 90 S N -2.278 113.643 115.700 0.368 0.000 2.638 90 S HA 0.495 4.976 4.470 0.019 0.000 0.274 90 S C 0.645 175.455 174.600 0.349 0.000 1.157 90 S CA 0.116 58.498 58.200 0.303 0.000 0.826 90 S CB 1.028 64.366 63.200 0.230 0.000 1.139 90 S HN 0.224 nan 8.310 nan 0.000 0.474 91 V N 1.256 121.343 119.914 0.288 0.000 2.295 91 V HA -0.111 4.020 4.120 0.019 0.000 0.246 91 V C 2.518 178.851 176.094 0.399 0.000 1.049 91 V CA 2.373 64.841 62.300 0.280 0.000 1.024 91 V CB -1.317 30.665 31.823 0.265 0.000 0.648 91 V HN 0.903 nan 8.190 nan 0.000 0.447 92 E N 0.081 120.503 120.200 0.369 0.000 2.110 92 E HA -0.233 4.129 4.350 0.019 0.000 0.193 92 E C 2.278 179.037 176.600 0.265 0.000 0.988 92 E CA 1.275 57.876 56.400 0.334 0.000 0.804 92 E CB -0.315 29.528 29.700 0.238 0.000 0.745 92 E HN 0.638 nan 8.360 nan 0.000 0.458 93 Q N -0.821 119.127 119.800 0.247 0.000 2.119 93 Q HA -0.127 4.225 4.340 0.019 0.000 0.201 93 Q C 1.943 178.037 176.000 0.157 0.000 0.972 93 Q CA 1.152 57.087 55.803 0.221 0.000 0.847 93 Q CB -0.209 28.731 28.738 0.337 0.000 0.903 93 Q HN 0.345 nan 8.270 nan 0.000 0.433 94 F N -0.449 119.396 119.950 -0.176 0.000 2.095 94 F HA -0.241 4.298 4.527 0.019 0.000 0.298 94 F C 1.354 176.963 175.800 -0.319 0.000 1.104 94 F CA 1.621 59.149 58.000 -0.786 0.000 1.232 94 F CB -0.488 37.930 39.000 -0.970 0.000 0.987 94 F HN 0.087 nan 8.300 nan 0.000 0.475 95 W N 0.686 121.847 121.300 -0.231 0.000 2.374 95 W HA -0.063 4.610 4.660 0.022 0.000 0.288 95 W C 2.779 179.166 176.519 -0.220 0.000 1.218 95 W CA 1.157 58.333 57.345 -0.282 0.000 1.245 95 W CB -0.376 29.073 29.460 -0.019 0.000 1.126 95 W HN -0.069 nan 8.180 nan 0.000 0.545 96 R N -0.482 120.049 120.500 0.051 0.000 2.120 96 R HA -0.150 4.201 4.340 0.019 0.000 0.234 96 R C 1.732 177.961 176.300 -0.118 0.000 1.123 96 R CA 1.420 57.506 56.100 -0.023 0.000 0.975 96 R CB -0.505 29.728 30.300 -0.111 0.000 0.866 96 R HN 0.189 nan 8.270 nan 0.000 0.446 97 F N -1.493 118.412 119.950 -0.074 0.000 2.104 97 F HA -0.126 4.414 4.527 0.021 0.000 0.288 97 F C 2.146 177.799 175.800 -0.246 0.000 1.107 97 F CA 1.045 58.971 58.000 -0.124 0.000 1.208 97 F CB -0.750 38.197 39.000 -0.089 0.000 1.033 97 F HN -0.026 nan 8.300 nan 0.000 0.478 98 Y N 1.229 121.302 120.300 -0.379 0.000 2.207 98 Y HA -0.266 4.296 4.550 0.020 0.000 0.287 98 Y C 2.678 178.425 175.900 -0.254 0.000 1.156 98 Y CA 1.426 59.215 58.100 -0.519 0.000 1.182 98 Y CB -0.704 37.124 38.460 -1.053 0.000 0.979 98 Y HN 0.096 nan 8.280 nan 0.000 0.521 99 S N -1.747 113.832 115.700 -0.202 0.000 2.481 99 S HA -0.171 4.311 4.470 0.019 0.000 0.231 99 S C 1.113 175.442 174.600 -0.452 0.000 0.996 99 S CA 1.371 59.405 58.200 -0.276 0.000 0.942 99 S CB -0.795 62.307 63.200 -0.163 0.000 0.768 99 S HN 0.695 nan 8.310 nan 0.000 0.520 100 H N -0.299 118.668 119.070 -0.171 0.000 2.549 100 H HA 0.484 5.051 4.556 0.019 0.000 0.279 100 H C 0.253 175.479 175.328 -0.169 0.000 1.018 100 H CA -0.225 55.735 56.048 -0.147 0.000 1.175 100 H CB 0.089 29.780 29.762 -0.118 0.000 1.485 100 H HN 0.333 nan 8.280 nan 0.000 0.543 101 M N 0.854 120.340 119.600 -0.191 0.000 2.342 101 M HA 0.181 4.673 4.480 0.019 0.000 0.332 101 M C -0.248 175.973 176.300 -0.132 0.000 1.166 101 M CA -0.722 54.452 55.300 -0.210 0.000 1.086 101 M CB 1.792 34.136 32.600 -0.427 0.000 1.541 101 M HN -0.095 nan 8.290 nan 0.000 0.462 102 V N 3.775 123.689 119.914 -0.000 0.000 2.585 102 V HA 0.065 4.196 4.120 0.019 0.000 0.296 102 V C 0.567 176.769 176.094 0.179 0.000 1.035 102 V CA 0.095 62.438 62.300 0.072 0.000 1.084 102 V CB 0.102 31.979 31.823 0.090 0.000 0.953 102 V HN 0.758 nan 8.190 nan 0.000 0.483 103 R N 6.906 127.471 120.500 0.109 0.000 2.590 103 R HA 0.135 4.486 4.340 0.019 0.000 0.274 103 R C -1.280 175.134 176.300 0.189 0.000 1.061 103 R CA -1.211 54.996 56.100 0.177 0.000 1.081 103 R CB 0.440 30.807 30.300 0.112 0.000 0.984 103 R HN 0.525 nan 8.270 nan 0.000 0.448 104 P HA -0.136 nan 4.420 nan 0.000 0.221 104 P C 0.984 178.257 177.300 -0.045 0.000 1.145 104 P CA 1.244 64.331 63.100 -0.022 0.000 0.795 104 P CB 0.105 31.741 31.700 -0.107 0.000 0.775 105 G N -0.065 108.751 108.800 0.025 0.000 2.679 105 G HA2 -0.129 3.842 3.960 0.019 0.000 0.212 105 G HA3 -0.129 3.842 3.960 0.019 0.000 0.212 105 G C 0.718 175.615 174.900 -0.005 0.000 1.137 105 G CA 0.363 45.468 45.100 0.009 0.000 0.787 105 G HN 0.219 nan 8.290 nan 0.000 0.534 106 D N -0.017 120.381 120.400 -0.003 0.000 2.538 106 D HA 0.202 4.854 4.640 0.019 0.000 0.231 106 D C 0.480 176.763 176.300 -0.028 0.000 1.229 106 D CA -0.167 53.827 54.000 -0.009 0.000 0.828 106 D CB 0.825 41.628 40.800 0.005 0.000 1.035 106 D HN 0.211 nan 8.370 nan 0.000 0.495 107 L N 1.213 122.397 121.223 -0.065 0.000 2.350 107 L HA 0.270 4.622 4.340 0.019 0.000 0.275 107 L C 0.974 177.810 176.870 -0.057 0.000 1.099 107 L CA -0.234 54.553 54.840 -0.088 0.000 0.808 107 L CB 1.331 43.272 42.059 -0.197 0.000 1.149 107 L HN -0.060 nan 8.230 nan 0.000 0.442 108 T N -0.539 114.001 114.554 -0.023 0.000 2.929 108 T HA 0.793 5.154 4.350 0.019 0.000 0.284 108 T C 0.226 174.932 174.700 0.011 0.000 1.014 108 T CA 0.009 62.108 62.100 -0.002 0.000 1.051 108 T CB 1.840 70.718 68.868 0.015 0.000 1.028 108 T HN 1.061 nan 8.240 nan 0.000 0.485 109 G N 1.110 109.923 108.800 0.022 0.000 2.698 109 G HA2 -0.149 3.822 3.960 0.019 0.000 0.225 109 G HA3 -0.149 3.822 3.960 0.019 0.000 0.225 109 G C -0.582 174.331 174.900 0.023 0.000 1.345 109 G CA -0.255 44.871 45.100 0.042 0.000 0.871 109 G HN 1.367 nan 8.290 nan 0.000 0.540 110 H N 0.784 119.814 119.070 -0.067 0.000 3.109 110 H HA 0.615 5.182 4.556 0.019 0.000 0.266 110 H C 0.206 175.449 175.328 -0.141 0.000 1.334 110 H CA 0.931 56.912 56.048 -0.112 0.000 1.456 110 H CB -0.110 29.602 29.762 -0.084 0.000 1.587 110 H HN 0.581 nan 8.280 nan 0.000 0.500 111 S N 3.583 119.112 115.700 -0.285 0.000 2.549 111 S HA 0.365 4.846 4.470 0.019 0.000 0.280 111 S C -1.334 173.031 174.600 -0.392 0.000 1.109 111 S CA -0.923 57.100 58.200 -0.296 0.000 0.905 111 S CB 1.761 64.850 63.200 -0.185 0.000 1.081 111 S HN 0.704 nan 8.310 nan 0.000 0.477 112 D N 0.553 120.699 120.400 -0.423 0.000 2.934 112 D HA 0.469 5.121 4.640 0.019 0.000 0.230 112 D C -1.366 174.695 176.300 -0.399 0.000 1.204 112 D CA -0.305 53.407 54.000 -0.481 0.000 0.873 112 D CB 1.113 41.608 40.800 -0.509 0.000 1.645 112 D HN 0.325 nan 8.370 nan 0.000 0.502 113 F N 1.297 121.019 119.950 -0.379 0.000 2.422 113 F HA 0.433 4.970 4.527 0.018 0.000 0.333 113 F C 0.611 176.237 175.800 -0.289 0.000 1.095 113 F CA -0.696 57.221 58.000 -0.139 0.000 1.038 113 F CB 1.262 40.175 39.000 -0.145 0.000 1.156 113 F HN 0.150 nan 8.300 nan 0.000 0.483 114 H N 3.822 123.227 119.070 0.558 0.000 2.589 114 H HA 0.425 4.993 4.556 0.019 0.000 0.351 114 H C -1.431 174.343 175.328 0.743 0.000 1.074 114 H CA -0.971 55.402 56.048 0.541 0.000 1.203 114 H CB 2.861 32.786 29.762 0.272 0.000 1.558 114 H HN 0.382 nan 8.280 nan 0.000 0.522 115 L N 3.815 125.482 121.223 0.741 0.000 2.372 115 L HA 0.445 4.796 4.340 0.019 0.000 0.273 115 L C -1.871 175.137 176.870 0.230 0.000 0.989 115 L CA -0.325 54.733 54.840 0.363 0.000 0.841 115 L CB 0.525 42.560 42.059 -0.040 0.000 1.225 115 L HN 0.373 nan 8.230 nan 0.000 0.414 116 F N 2.649 122.734 119.950 0.224 0.000 2.577 116 F HA 0.526 5.059 4.527 0.011 0.000 0.318 116 F C 0.361 176.206 175.800 0.075 0.000 1.065 116 F CA -0.835 57.251 58.000 0.143 0.000 0.929 116 F CB 1.818 40.853 39.000 0.058 0.000 1.237 116 F HN 0.255 nan 8.300 nan 0.000 0.468 117 K N 1.504 121.880 120.400 -0.039 0.000 2.489 117 K HA -0.024 4.307 4.320 0.019 0.000 0.278 117 K C 0.053 176.560 176.600 -0.155 0.000 1.000 117 K CA 0.168 56.198 56.287 -0.428 0.000 1.012 117 K CB 0.362 32.566 32.500 -0.494 0.000 0.903 117 K HN 0.623 nan 8.250 nan 0.000 0.485 118 E N 1.254 121.321 120.200 -0.223 0.000 2.465 118 E HA -0.076 4.285 4.350 0.019 0.000 0.260 118 E C 0.699 177.286 176.600 -0.022 0.000 0.980 118 E CA 0.872 57.224 56.400 -0.079 0.000 0.927 118 E CB 0.186 29.820 29.700 -0.110 0.000 0.934 118 E HN 0.764 nan 8.360 nan 0.000 0.459 119 G N 4.014 112.844 108.800 0.049 0.000 2.195 119 G HA2 -0.250 3.722 3.960 0.019 0.000 0.246 119 G HA3 -0.250 3.722 3.960 0.019 0.000 0.246 119 G C 0.177 175.107 174.900 0.051 0.000 0.984 119 G CA 0.192 45.321 45.100 0.047 0.000 0.633 119 G HN 0.541 nan 8.290 nan 0.000 0.525 120 I N 1.336 121.952 120.570 0.078 0.000 2.339 120 I HA 0.343 4.525 4.170 0.019 0.000 0.290 120 I C 0.321 176.372 176.117 -0.110 0.000 0.994 120 I CA -0.767 60.558 61.300 0.042 0.000 1.191 120 I CB 1.508 39.596 38.000 0.146 0.000 1.343 120 I HN -0.089 nan 8.210 nan 0.000 0.458 121 K N 7.577 127.799 120.400 -0.298 0.000 2.249 121 K HA 0.257 4.588 4.320 0.019 0.000 0.280 121 K C -1.995 173.959 176.600 -1.076 0.000 1.033 121 K CA -1.452 54.400 56.287 -0.726 0.000 0.946 121 K CB 0.830 33.006 32.500 -0.540 0.000 1.005 121 K HN 0.317 nan 8.250 nan 0.000 0.469 122 P HA -0.039 nan 4.420 nan 0.000 0.249 122 P C -1.002 175.678 177.300 -1.034 0.000 1.686 122 P CA 0.289 62.202 63.100 -1.980 0.000 0.873 122 P CB -0.319 30.169 31.700 -2.019 0.000 1.828 123 M N -2.289 116.948 119.600 -0.604 0.000 2.530 123 M HA 0.436 4.928 4.480 0.019 0.000 0.307 123 M C 1.279 177.570 176.300 -0.014 0.000 1.161 123 M CA -1.047 54.123 55.300 -0.217 0.000 0.903 123 M CB 1.655 34.067 32.600 -0.313 0.000 1.711 123 M HN -0.123 nan 8.290 nan 0.000 0.451 124 W N 1.196 122.484 121.300 -0.020 0.000 2.392 124 W HA -0.063 4.606 4.660 0.015 0.000 0.279 124 W C 0.301 176.784 176.519 -0.060 0.000 1.225 124 W CA 1.653 58.889 57.345 -0.182 0.000 1.233 124 W CB -0.710 28.456 29.460 -0.491 0.000 1.122 124 W HN 0.788 nan 8.180 nan 0.000 0.561 125 E N 1.205 120.857 120.200 -0.913 0.000 2.204 125 E HA -0.159 4.202 4.350 0.019 0.000 0.195 125 E C 0.973 177.357 176.600 -0.361 0.000 0.990 125 E CA 1.065 56.923 56.400 -0.902 0.000 0.821 125 E CB -0.579 28.588 29.700 -0.888 0.000 0.750 125 E HN 0.119 nan 8.360 nan 0.000 0.477 126 D N 0.720 120.978 120.400 -0.236 0.000 2.571 126 D HA -0.126 4.525 4.640 0.019 0.000 0.231 126 D C 0.431 176.715 176.300 -0.027 0.000 1.133 126 D CA 0.295 54.222 54.000 -0.121 0.000 0.862 126 D CB 0.824 41.555 40.800 -0.115 0.000 1.179 126 D HN -0.069 nan 8.370 nan 0.000 0.474 127 D N 2.599 122.986 120.400 -0.022 0.000 2.133 127 D HA -0.180 4.471 4.640 0.019 0.000 0.195 127 D C 1.720 178.055 176.300 0.058 0.000 0.997 127 D CA 1.966 55.975 54.000 0.015 0.000 0.840 127 D CB 0.027 40.829 40.800 0.005 0.000 0.947 127 D HN 0.519 nan 8.370 nan 0.000 0.452 128 A N -0.295 122.565 122.820 0.068 0.000 2.119 128 A HA -0.079 4.252 4.320 0.019 0.000 0.217 128 A C 1.692 179.384 177.584 0.179 0.000 1.153 128 A CA 0.989 53.088 52.037 0.103 0.000 0.692 128 A CB -0.073 18.981 19.000 0.090 0.000 0.799 128 A HN 0.173 nan 8.150 nan 0.000 0.458 129 N N -0.161 118.672 118.700 0.221 0.000 2.348 129 N HA -0.032 4.720 4.740 0.019 0.000 0.183 129 N C 1.520 177.272 175.510 0.403 0.000 1.094 129 N CA 1.058 54.329 53.050 0.368 0.000 0.885 129 N CB -0.102 38.646 38.487 0.435 0.000 1.065 129 N HN 0.782 nan 8.380 nan 0.000 0.472 130 K N 0.514 121.092 120.400 0.296 0.000 2.209 130 K HA 0.031 4.363 4.320 0.019 0.000 0.204 130 K C 0.537 177.313 176.600 0.293 0.000 1.048 130 K CA 1.095 57.610 56.287 0.379 0.000 0.940 130 K CB 0.003 32.647 32.500 0.240 0.000 0.729 130 K HN -0.037 nan 8.250 nan 0.000 0.451 131 N N 0.970 119.778 118.700 0.181 0.000 2.235 131 N HA 0.093 4.844 4.740 0.019 0.000 0.209 131 N C 0.334 175.869 175.510 0.041 0.000 1.122 131 N CA 0.348 53.454 53.050 0.094 0.000 0.845 131 N CB 1.171 39.701 38.487 0.071 0.000 1.004 131 N HN 0.363 nan 8.380 nan 0.000 0.499 132 G N -0.979 107.851 108.800 0.049 0.000 2.736 132 G HA2 0.715 4.686 3.960 0.019 0.000 0.229 132 G HA3 0.715 4.686 3.960 0.019 0.000 0.229 132 G C -0.053 174.532 174.900 -0.524 0.000 1.380 132 G CA -0.198 44.847 45.100 -0.092 0.000 1.040 132 G HN 0.200 nan 8.290 nan 0.000 0.568 133 G N -1.466 106.883 108.800 -0.751 0.000 2.561 133 G HA2 0.624 4.595 3.960 0.019 0.000 0.310 133 G HA3 0.624 4.595 3.960 0.019 0.000 0.310 133 G C -1.579 172.663 174.900 -1.096 0.000 1.292 133 G CA -0.416 43.930 45.100 -1.258 0.000 0.811 133 G HN 0.893 nan 8.290 nan 0.000 0.482 134 K N -1.229 118.389 120.400 -1.303 0.000 2.532 134 K HA 0.494 4.825 4.320 0.019 0.000 0.265 134 K C -1.838 174.306 176.600 -0.759 0.000 0.948 134 K CA -1.035 54.817 56.287 -0.725 0.000 0.842 134 K CB 2.096 34.300 32.500 -0.493 0.000 1.392 134 K HN 0.471 nan 8.250 nan 0.000 0.436 135 W N 2.047 123.289 121.300 -0.097 0.000 2.315 135 W HA 0.389 5.060 4.660 0.018 0.000 0.316 135 W C -0.188 176.366 176.519 0.058 0.000 1.211 135 W CA -0.684 56.697 57.345 0.060 0.000 1.201 135 W CB 0.933 30.505 29.460 0.187 0.000 1.184 135 W HN 0.271 nan 8.180 nan 0.000 0.544 136 I N 4.947 125.704 120.570 0.312 0.000 2.465 136 I HA 0.408 4.589 4.170 0.019 0.000 0.291 136 I C -0.498 175.763 176.117 0.240 0.000 1.014 136 I CA -1.478 59.954 61.300 0.219 0.000 1.093 136 I CB 1.345 39.415 38.000 0.117 0.000 1.267 136 I HN 0.278 nan 8.210 nan 0.000 0.431 137 I N 5.963 126.657 120.570 0.206 0.000 2.439 137 I HA 0.411 4.593 4.170 0.019 0.000 0.285 137 I C -0.004 176.200 176.117 0.145 0.000 1.021 137 I CA -0.693 60.709 61.300 0.171 0.000 1.091 137 I CB 1.506 39.602 38.000 0.161 0.000 1.242 137 I HN 0.351 nan 8.210 nan 0.000 0.439 138 R N 6.623 127.200 120.500 0.129 0.000 2.297 138 R HA 0.739 5.090 4.340 0.019 0.000 0.308 138 R C -1.075 175.285 176.300 0.099 0.000 1.029 138 R CA -0.560 55.612 56.100 0.119 0.000 0.929 138 R CB 1.211 31.585 30.300 0.123 0.000 1.046 138 R HN 0.503 nan 8.270 nan 0.000 0.461 139 L N 2.821 124.097 121.223 0.089 0.000 2.370 139 L HA 0.542 4.893 4.340 0.019 0.000 0.266 139 L C 0.179 177.082 176.870 0.056 0.000 1.002 139 L CA -1.286 53.597 54.840 0.072 0.000 0.818 139 L CB 2.112 44.216 42.059 0.075 0.000 1.325 139 L HN 0.609 nan 8.230 nan 0.000 0.418 140 R N 0.561 121.088 120.500 0.045 0.000 2.641 140 R HA 0.308 4.660 4.340 0.019 0.000 0.269 140 R C -0.572 175.738 176.300 0.015 0.000 1.074 140 R CA -0.821 55.295 56.100 0.027 0.000 1.133 140 R CB 0.351 30.665 30.300 0.023 0.000 1.029 140 R HN 0.170 nan 8.270 nan 0.000 0.488 141 K N 0.870 121.266 120.400 -0.007 0.000 2.511 141 K HA 0.077 4.409 4.320 0.019 0.000 0.280 141 K C 0.991 177.590 176.600 -0.001 0.000 1.008 141 K CA 1.649 57.925 56.287 -0.018 0.000 1.050 141 K CB 0.413 32.883 32.500 -0.050 0.000 0.889 141 K HN 0.895 nan 8.250 nan 0.000 0.484 142 G N 1.824 110.629 108.800 0.009 0.000 2.253 142 G HA2 -0.222 3.749 3.960 0.019 0.000 0.209 142 G HA3 -0.222 3.749 3.960 0.019 0.000 0.209 142 G C 0.622 175.547 174.900 0.043 0.000 0.997 142 G CA 0.138 45.251 45.100 0.023 0.000 0.640 142 G HN 0.465 nan 8.290 nan 0.000 0.496 143 L N 0.549 121.802 121.223 0.049 0.000 2.463 143 L HA 0.440 4.791 4.340 0.019 0.000 0.219 143 L C 3.031 179.961 176.870 0.100 0.000 1.088 143 L CA 1.048 55.930 54.840 0.070 0.000 0.849 143 L CB -0.335 41.763 42.059 0.065 0.000 1.012 143 L HN 0.300 nan 8.230 nan 0.000 0.468 144 A N 0.133 123.010 122.820 0.095 0.000 1.933 144 A HA -0.164 4.168 4.320 0.019 0.000 0.218 144 A C 2.508 180.220 177.584 0.213 0.000 1.175 144 A CA 2.046 54.161 52.037 0.130 0.000 0.628 144 A CB -0.449 18.590 19.000 0.064 0.000 0.814 144 A HN 0.320 nan 8.150 nan 0.000 0.444 145 S N -0.963 114.852 115.700 0.192 0.000 2.368 145 S HA -0.118 4.363 4.470 0.019 0.000 0.224 145 S C 2.118 176.904 174.600 0.310 0.000 1.029 145 S CA 1.454 59.816 58.200 0.270 0.000 0.988 145 S CB -0.237 63.079 63.200 0.194 0.000 0.838 145 S HN 0.614 nan 8.310 nan 0.000 0.462 146 R N -0.088 120.543 120.500 0.219 0.000 2.090 146 R HA 0.028 4.380 4.340 0.019 0.000 0.228 146 R C 2.426 178.839 176.300 0.189 0.000 1.110 146 R CA 1.169 57.381 56.100 0.187 0.000 0.973 146 R CB -0.405 29.974 30.300 0.131 0.000 0.869 146 R HN 0.373 nan 8.270 nan 0.000 0.440 147 C N -0.604 118.816 119.300 0.201 0.000 2.446 147 C HA -0.120 4.352 4.460 0.019 0.000 0.277 147 C C 2.322 177.472 174.990 0.267 0.000 1.275 147 C CA 0.191 59.330 59.018 0.200 0.000 1.727 147 C CB -1.045 26.806 27.740 0.185 0.000 2.010 147 C HN 0.699 nan 8.230 nan 0.000 0.486 148 W N 1.688 123.069 121.300 0.136 0.000 2.358 148 W HA -0.164 4.506 4.660 0.017 0.000 0.303 148 W C 2.351 178.951 176.519 0.136 0.000 1.208 148 W CA 1.886 59.325 57.345 0.157 0.000 1.274 148 W CB -0.451 29.141 29.460 0.221 0.000 1.138 148 W HN 0.480 nan 8.180 nan 0.000 0.515 149 E N 0.476 120.744 120.200 0.113 0.000 2.051 149 E HA -0.259 4.102 4.350 0.019 0.000 0.192 149 E C 1.855 178.391 176.600 -0.106 0.000 0.991 149 E CA 1.568 57.942 56.400 -0.044 0.000 0.799 149 E CB -0.334 29.495 29.700 0.215 0.000 0.748 149 E HN 0.122 nan 8.360 nan 0.000 0.449 150 N N 0.593 119.290 118.700 -0.006 0.000 2.166 150 N HA -0.154 4.597 4.740 0.019 0.000 0.186 150 N C 1.801 177.269 175.510 -0.069 0.000 1.019 150 N CA 0.717 53.755 53.050 -0.021 0.000 0.856 150 N CB -0.318 38.184 38.487 0.025 0.000 0.993 150 N HN 0.202 nan 8.380 nan 0.000 0.426 151 L N 1.764 122.950 121.223 -0.061 0.000 2.056 151 L HA 0.037 4.388 4.340 0.019 0.000 0.207 151 L C 2.006 178.757 176.870 -0.199 0.000 1.078 151 L CA 1.187 56.003 54.840 -0.040 0.000 0.749 151 L CB -0.664 41.425 42.059 0.050 0.000 0.901 151 L HN 0.235 nan 8.230 nan 0.000 0.433 152 I N -3.509 116.779 120.570 -0.469 0.000 2.439 152 I HA -0.184 3.998 4.170 0.019 0.000 0.251 152 I C 2.148 177.927 176.117 -0.564 0.000 1.139 152 I CA 1.198 62.118 61.300 -0.634 0.000 1.438 152 I CB -0.570 36.856 38.000 -0.956 0.000 1.085 152 I HN 0.204 nan 8.210 nan 0.000 0.427 153 L N 1.609 122.552 121.223 -0.468 0.000 2.083 153 L HA -0.116 4.236 4.340 0.019 0.000 0.209 153 L C 3.081 179.805 176.870 -0.244 0.000 1.083 153 L CA 1.329 55.933 54.840 -0.393 0.000 0.752 153 L CB -0.714 41.203 42.059 -0.238 0.000 0.899 153 L HN 0.377 nan 8.230 nan 0.000 0.433 154 A N -0.252 122.476 122.820 -0.154 0.000 1.854 154 A HA -0.245 4.087 4.320 0.019 0.000 0.214 154 A C 2.332 179.953 177.584 0.063 0.000 1.192 154 A CA 1.623 53.608 52.037 -0.086 0.000 0.611 154 A CB -0.512 18.415 19.000 -0.121 0.000 0.832 154 A HN 0.357 nan 8.150 nan 0.000 0.442 155 M N -0.231 119.480 119.600 0.184 0.000 2.082 155 M HA -0.185 4.306 4.480 0.019 0.000 0.258 155 M C 1.980 178.276 176.300 -0.007 0.000 1.071 155 M CA 1.946 57.336 55.300 0.150 0.000 1.103 155 M CB -0.356 32.185 32.600 -0.099 0.000 1.307 155 M HN 0.420 nan 8.290 nan 0.000 0.409 156 L N -0.748 120.319 121.223 -0.260 0.000 2.083 156 L HA -0.130 4.222 4.340 0.019 0.000 0.209 156 L C 2.378 179.192 176.870 -0.092 0.000 1.083 156 L CA 1.308 55.979 54.840 -0.282 0.000 0.752 156 L CB -1.270 40.446 42.059 -0.572 0.000 0.899 156 L HN 0.537 nan 8.230 nan 0.000 0.433 157 G N -1.404 107.334 108.800 -0.103 0.000 2.920 157 G HA2 -0.066 3.905 3.960 0.019 0.000 0.208 157 G HA3 -0.066 3.905 3.960 0.019 0.000 0.208 157 G C 0.314 175.217 174.900 0.005 0.000 1.159 157 G CA -0.189 44.879 45.100 -0.053 0.000 0.784 157 G HN 0.385 nan 8.290 nan 0.000 0.535 158 E N -0.266 119.974 120.200 0.068 0.000 2.287 158 E HA -0.149 4.213 4.350 0.019 0.000 0.229 158 E C 0.915 177.557 176.600 0.070 0.000 1.194 158 E CA 0.438 56.910 56.400 0.119 0.000 0.704 158 E CB -1.348 28.409 29.700 0.095 0.000 1.216 158 E HN 0.458 nan 8.360 nan 0.000 0.381 159 Q N -1.508 118.308 119.800 0.027 0.000 2.398 159 Q HA 0.100 4.451 4.340 0.019 0.000 0.204 159 Q C 1.813 177.696 176.000 -0.195 0.000 0.932 159 Q CA 0.539 56.261 55.803 -0.136 0.000 0.916 159 Q CB -0.041 28.535 28.738 -0.270 0.000 1.024 159 Q HN 0.435 nan 8.270 nan 0.000 0.504 160 F N 0.307 120.260 119.950 0.005 0.000 2.259 160 F HA -0.029 4.511 4.527 0.023 0.000 0.298 160 F C 1.047 176.861 175.800 0.023 0.000 1.088 160 F CA 0.496 58.505 58.000 0.015 0.000 1.358 160 F CB -0.068 38.951 39.000 0.031 0.000 1.040 160 F HN -0.018 nan 8.300 nan 0.000 0.505 161 M N 0.353 120.061 119.600 0.179 0.000 2.298 161 M HA -0.143 4.348 4.480 0.019 0.000 0.196 161 M C 0.045 176.417 176.300 0.120 0.000 0.531 161 M CA 0.428 55.796 55.300 0.113 0.000 0.459 161 M CB -2.415 30.218 32.600 0.055 0.000 1.279 161 M HN 0.117 nan 8.290 nan 0.000 0.915 162 V N -2.768 117.234 119.914 0.148 0.000 2.909 162 V HA 0.681 4.812 4.120 0.019 0.000 0.362 162 V C 1.389 177.545 176.094 0.104 0.000 1.356 162 V CA 0.657 63.031 62.300 0.122 0.000 1.195 162 V CB 0.192 32.099 31.823 0.140 0.000 1.256 162 V HN 1.225 nan 8.190 nan 0.000 0.567 163 G N 2.223 111.087 108.800 0.106 0.000 2.591 163 G HA2 -0.292 3.679 3.960 0.019 0.000 0.298 163 G HA3 -0.292 3.679 3.960 0.019 0.000 0.298 163 G C 0.420 175.400 174.900 0.134 0.000 1.195 163 G CA 0.693 45.856 45.100 0.105 0.000 0.989 163 G HN 0.562 nan 8.290 nan 0.000 0.551 164 E N 1.317 121.582 120.200 0.109 0.000 2.444 164 E HA 0.144 4.505 4.350 0.019 0.000 0.191 164 E C 1.830 178.448 176.600 0.029 0.000 1.041 164 E CA 0.134 56.590 56.400 0.094 0.000 0.883 164 E CB 0.482 30.236 29.700 0.090 0.000 1.024 164 E HN 0.575 nan 8.360 nan 0.000 0.470 165 E N 0.371 120.598 120.200 0.045 0.000 2.274 165 E HA -0.028 4.333 4.350 0.019 0.000 0.194 165 E C 0.788 177.394 176.600 0.011 0.000 0.996 165 E CA 0.316 56.739 56.400 0.039 0.000 0.840 165 E CB 0.318 30.054 29.700 0.060 0.000 0.772 165 E HN 0.195 nan 8.360 nan 0.000 0.491 166 I N 0.599 121.145 120.570 -0.040 0.000 2.496 166 I HA -0.076 4.105 4.170 0.019 0.000 0.285 166 I C 1.349 177.387 176.117 -0.132 0.000 1.080 166 I CA -0.011 61.224 61.300 -0.108 0.000 1.404 166 I CB 0.786 38.679 38.000 -0.178 0.000 1.403 166 I HN 0.038 nan 8.210 nan 0.000 0.539 167 C N 4.039 123.287 119.300 -0.087 0.000 2.480 167 C HA 0.592 5.064 4.460 0.019 0.000 0.304 167 C C 1.136 175.847 174.990 -0.464 0.000 1.399 167 C CA 0.455 59.433 59.018 -0.067 0.000 1.900 167 C CB 0.380 28.280 27.740 0.268 0.000 2.194 167 C HN 0.962 nan 8.230 nan 0.000 0.550 168 G N -0.659 107.616 108.800 -0.875 0.000 2.340 168 G HA2 0.586 4.558 3.960 0.019 0.000 0.299 168 G HA3 0.586 4.558 3.960 0.019 0.000 0.299 168 G C -2.189 172.170 174.900 -0.903 0.000 1.291 168 G CA 0.320 44.629 45.100 -1.317 0.000 0.841 168 G HN 0.645 nan 8.290 nan 0.000 0.500 169 A N -1.102 121.371 122.820 -0.577 0.000 2.401 169 A HA 0.876 5.208 4.320 0.019 0.000 0.310 169 A C -1.027 176.731 177.584 0.291 0.000 1.075 169 A CA -0.651 51.374 52.037 -0.020 0.000 0.746 169 A CB 2.067 21.121 19.000 0.091 0.000 1.277 169 A HN 1.607 nan 8.150 nan 0.000 0.425 170 V N 1.387 121.488 119.914 0.312 0.000 2.588 170 V HA 0.574 4.705 4.120 0.019 0.000 0.304 170 V C -0.528 175.562 176.094 -0.008 0.000 1.042 170 V CA -0.697 61.666 62.300 0.106 0.000 0.877 170 V CB 1.508 33.367 31.823 0.061 0.000 0.996 170 V HN 0.886 nan 8.190 nan 0.000 0.425 171 V N 4.403 124.027 119.914 -0.483 0.000 2.370 171 V HA 0.612 4.743 4.120 0.019 0.000 0.283 171 V C 0.019 175.878 176.094 -0.391 0.000 1.023 171 V CA 0.211 62.254 62.300 -0.428 0.000 0.857 171 V CB 1.889 33.293 31.823 -0.699 0.000 0.985 171 V HN 0.954 nan 8.190 nan 0.000 0.443 172 S N 6.118 121.671 115.700 -0.246 0.000 2.448 172 S HA 0.400 4.882 4.470 0.019 0.000 0.320 172 S C -0.406 174.025 174.600 -0.281 0.000 1.071 172 S CA -0.361 57.670 58.200 -0.281 0.000 1.113 172 S CB 1.339 64.415 63.200 -0.207 0.000 0.972 172 S HN 1.075 nan 8.310 nan 0.000 0.465 173 V N 5.528 125.248 119.914 -0.323 0.000 2.432 173 V HA 0.590 4.721 4.120 0.019 0.000 0.271 173 V C -0.308 175.591 176.094 -0.325 0.000 1.046 173 V CA -0.024 62.116 62.300 -0.267 0.000 0.945 173 V CB 0.414 32.106 31.823 -0.219 0.000 0.992 173 V HN 0.703 nan 8.190 nan 0.000 0.471 174 R N 4.012 124.326 120.500 -0.309 0.000 3.055 174 R HA 0.434 4.785 4.340 0.019 0.000 0.231 174 R C 0.579 176.811 176.300 -0.114 0.000 1.443 174 R CA -0.668 55.196 56.100 -0.394 0.000 1.063 174 R CB -0.008 29.742 30.300 -0.916 0.000 1.514 174 R HN 0.730 nan 8.270 nan 0.000 0.510 175 F N 1.246 121.101 119.950 -0.158 0.000 2.075 175 F HA -0.126 4.412 4.527 0.019 0.000 0.297 175 F C 1.351 177.158 175.800 0.011 0.000 1.113 175 F CA 2.049 60.038 58.000 -0.018 0.000 1.218 175 F CB 0.307 39.348 39.000 0.069 0.000 0.984 175 F HN 0.415 nan 8.300 nan 0.000 0.472 176 Q N -0.598 119.190 119.800 -0.020 0.000 2.127 176 Q HA 0.172 4.523 4.340 0.019 0.000 0.222 176 Q C -0.904 175.098 176.000 0.004 0.000 0.794 176 Q CA -0.178 55.557 55.803 -0.113 0.000 1.010 176 Q CB 0.803 29.538 28.738 -0.006 0.000 1.170 176 Q HN 0.582 nan 8.270 nan 0.000 0.479 177 E N -0.802 119.417 120.200 0.032 0.000 2.412 177 E HA 0.346 4.708 4.350 0.019 0.000 0.279 177 E C -1.523 175.068 176.600 -0.015 0.000 0.984 177 E CA -0.903 55.524 56.400 0.045 0.000 0.788 177 E CB 1.542 31.326 29.700 0.139 0.000 1.277 177 E HN -0.184 nan 8.360 nan 0.000 0.455 178 D N 1.226 121.625 120.400 -0.001 0.000 2.228 178 D HA 0.517 5.169 4.640 0.019 0.000 0.247 178 D C -0.357 175.958 176.300 0.024 0.000 0.995 178 D CA -0.387 53.597 54.000 -0.027 0.000 0.903 178 D CB 1.894 42.681 40.800 -0.022 0.000 1.205 178 D HN 0.370 nan 8.370 nan 0.000 0.459 179 I N 1.771 122.346 120.570 0.008 0.000 2.447 179 I HA 0.314 4.495 4.170 0.019 0.000 0.287 179 I C 0.072 176.236 176.117 0.080 0.000 1.023 179 I CA -0.888 60.454 61.300 0.070 0.000 1.083 179 I CB 1.715 39.768 38.000 0.089 0.000 1.245 179 I HN 0.193 nan 8.210 nan 0.000 0.434 180 I N 3.359 124.015 120.570 0.143 0.000 2.392 180 I HA 0.796 4.977 4.170 0.019 0.000 0.295 180 I C -0.120 176.145 176.117 0.247 0.000 0.985 180 I CA -0.101 61.323 61.300 0.207 0.000 1.221 180 I CB 1.833 39.995 38.000 0.269 0.000 1.366 180 I HN 0.616 nan 8.210 nan 0.000 0.467 181 S N 6.176 122.056 115.700 0.299 0.000 2.569 181 S HA 0.763 5.245 4.470 0.019 0.000 0.280 181 S C -0.887 173.944 174.600 0.386 0.000 1.111 181 S CA -0.797 57.617 58.200 0.356 0.000 0.887 181 S CB 2.301 65.757 63.200 0.427 0.000 1.095 181 S HN 0.848 nan 8.310 nan 0.000 0.476 182 I N 1.411 122.212 120.570 0.385 0.000 2.466 182 I HA 0.637 4.819 4.170 0.019 0.000 0.289 182 I C -1.888 174.477 176.117 0.414 0.000 1.026 182 I CA -0.580 60.895 61.300 0.291 0.000 1.078 182 I CB 1.027 39.068 38.000 0.067 0.000 1.249 182 I HN 0.775 nan 8.210 nan 0.000 0.429 183 W N 7.476 128.768 121.300 -0.013 0.000 2.417 183 W HA 0.454 5.119 4.660 0.009 0.000 0.317 183 W C -0.164 176.363 176.519 0.012 0.000 1.121 183 W CA -0.603 56.782 57.345 0.065 0.000 1.208 183 W CB 0.901 30.488 29.460 0.212 0.000 1.253 183 W HN 0.504 nan 8.180 nan 0.000 0.533 184 N N 1.248 120.078 118.700 0.216 0.000 2.380 184 N HA 0.334 5.086 4.740 0.019 0.000 0.290 184 N C 0.204 175.796 175.510 0.137 0.000 1.236 184 N CA -0.702 52.437 53.050 0.149 0.000 0.780 184 N CB 1.906 40.475 38.487 0.136 0.000 1.438 184 N HN 0.315 nan 8.380 nan 0.000 0.491 185 K N -0.428 120.039 120.400 0.111 0.000 2.057 185 K HA 0.031 4.362 4.320 0.019 0.000 0.206 185 K C -0.072 176.574 176.600 0.076 0.000 1.050 185 K CA 1.273 57.623 56.287 0.104 0.000 0.935 185 K CB 0.007 32.552 32.500 0.076 0.000 0.715 185 K HN 0.625 nan 8.250 nan 0.000 0.439 186 T N -0.028 114.559 114.554 0.056 0.000 2.934 186 T HA 0.342 4.704 4.350 0.019 0.000 0.328 186 T C 0.278 174.986 174.700 0.013 0.000 1.068 186 T CA -0.515 61.603 62.100 0.031 0.000 1.018 186 T CB 1.729 70.612 68.868 0.025 0.000 1.009 186 T HN 0.099 nan 8.240 nan 0.000 0.471 187 A N 2.556 125.378 122.820 0.003 0.000 1.969 187 A HA -0.028 4.303 4.320 0.019 0.000 0.218 187 A C 2.292 179.821 177.584 -0.091 0.000 1.169 187 A CA 1.549 53.591 52.037 0.007 0.000 0.635 187 A CB -0.465 18.550 19.000 0.025 0.000 0.810 187 A HN 0.777 nan 8.150 nan 0.000 0.445 188 S N -0.656 115.008 115.700 -0.060 0.000 2.562 188 S HA -0.013 4.469 4.470 0.019 0.000 0.221 188 S C 0.454 175.015 174.600 -0.064 0.000 0.975 188 S CA 0.503 58.663 58.200 -0.066 0.000 0.918 188 S CB -0.256 62.920 63.200 -0.039 0.000 0.772 188 S HN 0.387 nan 8.310 nan 0.000 0.531 189 D N 1.945 122.311 120.400 -0.058 0.000 2.483 189 D HA 0.220 4.871 4.640 0.019 0.000 0.220 189 D C 0.945 177.212 176.300 -0.055 0.000 1.173 189 D CA -0.074 53.904 54.000 -0.037 0.000 0.964 189 D CB 0.472 41.267 40.800 -0.008 0.000 1.046 189 D HN 0.357 nan 8.370 nan 0.000 0.517 190 Q N 1.828 121.594 119.800 -0.056 0.000 2.226 190 Q HA -0.142 4.209 4.340 0.019 0.000 0.204 190 Q C 1.830 177.823 176.000 -0.012 0.000 0.975 190 Q CA 1.408 57.179 55.803 -0.054 0.000 0.866 190 Q CB 0.175 28.886 28.738 -0.044 0.000 0.915 190 Q HN 0.602 nan 8.270 nan 0.000 0.440 191 A N -0.189 122.632 122.820 0.001 0.000 1.930 191 A HA -0.145 4.187 4.320 0.019 0.000 0.217 191 A C 2.149 179.756 177.584 0.039 0.000 1.175 191 A CA 1.653 53.701 52.037 0.018 0.000 0.627 191 A CB -0.575 18.435 19.000 0.017 0.000 0.815 191 A HN 0.275 nan 8.150 nan 0.000 0.443 192 T N -0.017 114.562 114.554 0.041 0.000 2.770 192 T HA -0.122 4.240 4.350 0.019 0.000 0.263 192 T C 2.268 177.038 174.700 0.118 0.000 1.039 192 T CA 2.219 64.363 62.100 0.073 0.000 1.142 192 T CB -0.566 68.339 68.868 0.062 0.000 0.868 192 T HN 0.802 nan 8.240 nan 0.000 0.435 193 T N 0.683 115.288 114.554 0.085 0.000 2.915 193 T HA 0.136 4.497 4.350 0.019 0.000 0.269 193 T C 2.180 177.096 174.700 0.359 0.000 1.071 193 T CA 1.059 63.293 62.100 0.223 0.000 1.132 193 T CB -0.416 68.312 68.868 -0.232 0.000 0.878 193 T HN 0.288 nan 8.240 nan 0.000 0.479 194 A N 2.197 125.115 122.820 0.164 0.000 1.873 194 A HA 0.071 4.402 4.320 0.019 0.000 0.215 194 A C 2.461 180.067 177.584 0.036 0.000 1.186 194 A CA 1.761 53.857 52.037 0.098 0.000 0.616 194 A CB -0.781 18.252 19.000 0.055 0.000 0.823 194 A HN 0.496 nan 8.150 nan 0.000 0.442 195 R N 0.378 120.914 120.500 0.060 0.000 2.091 195 R HA -0.084 4.268 4.340 0.019 0.000 0.238 195 R C 1.679 178.031 176.300 0.086 0.000 1.136 195 R CA 1.979 58.112 56.100 0.056 0.000 0.959 195 R CB -0.851 29.494 30.300 0.075 0.000 0.856 195 R HN 0.554 nan 8.270 nan 0.000 0.437 196 I N 0.212 120.882 120.570 0.165 0.000 2.179 196 I HA -0.265 3.916 4.170 0.019 0.000 0.242 196 I C 2.748 178.844 176.117 -0.035 0.000 1.088 196 I CA 1.591 63.046 61.300 0.257 0.000 1.357 196 I CB -0.432 37.773 38.000 0.341 0.000 1.051 196 I HN 0.252 nan 8.210 nan 0.000 0.409 197 R N 1.085 121.332 120.500 -0.421 0.000 2.080 197 R HA -0.220 4.131 4.340 0.019 0.000 0.236 197 R C 1.851 177.925 176.300 -0.377 0.000 1.137 197 R CA 2.285 57.894 56.100 -0.818 0.000 0.943 197 R CB -0.324 29.307 30.300 -1.116 0.000 0.846 197 R HN 0.301 nan 8.270 nan 0.000 0.431 198 D N -0.309 119.956 120.400 -0.225 0.000 2.117 198 D HA -0.116 4.535 4.640 0.019 0.000 0.197 198 D C 1.818 178.033 176.300 -0.141 0.000 0.987 198 D CA 1.845 55.757 54.000 -0.148 0.000 0.829 198 D CB -0.469 40.273 40.800 -0.097 0.000 0.961 198 D HN 0.312 nan 8.370 nan 0.000 0.460 199 T N 1.253 115.722 114.554 -0.143 0.000 2.746 199 T HA -0.080 4.282 4.350 0.019 0.000 0.267 199 T C 2.270 176.829 174.700 -0.234 0.000 1.039 199 T CA 0.513 62.458 62.100 -0.257 0.000 1.142 199 T CB -0.335 68.243 68.868 -0.484 0.000 0.866 199 T HN 0.117 nan 8.240 nan 0.000 0.444 200 L N 0.386 121.553 121.223 -0.094 0.000 2.043 200 L HA -0.157 4.195 4.340 0.019 0.000 0.212 200 L C 2.903 179.734 176.870 -0.065 0.000 1.075 200 L CA 1.524 56.350 54.840 -0.023 0.000 0.752 200 L CB -0.461 41.601 42.059 0.006 0.000 0.891 200 L HN 0.174 nan 8.230 nan 0.000 0.432 201 R N -0.510 119.930 120.500 -0.099 0.000 2.092 201 R HA -0.107 4.245 4.340 0.019 0.000 0.231 201 R C 2.419 178.675 176.300 -0.074 0.000 1.119 201 R CA 1.062 57.114 56.100 -0.080 0.000 0.970 201 R CB -0.196 30.049 30.300 -0.092 0.000 0.864 201 R HN 0.351 nan 8.270 nan 0.000 0.440 202 R N 0.135 120.575 120.500 -0.101 0.000 2.092 202 R HA -0.078 4.273 4.340 0.019 0.000 0.231 202 R C 2.270 178.513 176.300 -0.094 0.000 1.119 202 R CA 1.619 57.659 56.100 -0.099 0.000 0.970 202 R CB -0.111 30.114 30.300 -0.125 0.000 0.864 202 R HN 0.235 nan 8.270 nan 0.000 0.440 203 V N -1.945 117.903 119.914 -0.109 0.000 3.431 203 V HA 0.248 4.380 4.120 0.019 0.000 0.253 203 V C 0.697 176.769 176.094 -0.037 0.000 1.184 203 V CA 0.274 62.518 62.300 -0.092 0.000 1.104 203 V CB -0.032 31.700 31.823 -0.151 0.000 0.799 203 V HN -0.027 nan 8.190 nan 0.000 0.462 204 L N 2.114 123.327 121.223 -0.016 0.000 2.322 204 L HA 0.524 4.875 4.340 0.019 0.000 0.279 204 L C -0.298 176.581 176.870 0.015 0.000 1.036 204 L CA -0.435 54.416 54.840 0.018 0.000 0.807 204 L CB 1.306 43.392 42.059 0.045 0.000 1.226 204 L HN 0.138 nan 8.230 nan 0.000 0.433 205 N N 3.562 122.279 118.700 0.028 0.000 2.521 205 N HA 0.379 5.130 4.740 0.019 0.000 0.236 205 N C -1.106 174.425 175.510 0.035 0.000 1.067 205 N CA -0.110 52.955 53.050 0.025 0.000 0.939 205 N CB 0.209 38.712 38.487 0.027 0.000 1.201 205 N HN 0.438 nan 8.380 nan 0.000 0.511 206 L N 3.349 124.589 121.223 0.029 0.000 2.344 206 L HA 0.602 4.953 4.340 0.019 0.000 0.272 206 L C -1.676 175.212 176.870 0.030 0.000 1.035 206 L CA -2.148 52.714 54.840 0.036 0.000 0.807 206 L CB 1.036 43.116 42.059 0.036 0.000 1.237 206 L HN 0.368 nan 8.230 nan 0.000 0.442 207 P HA 0.094 nan 4.420 nan 0.000 0.266 207 P C -2.461 174.854 177.300 0.026 0.000 1.195 207 P CA -0.670 62.448 63.100 0.029 0.000 0.768 207 P CB -0.212 31.508 31.700 0.034 0.000 0.838 208 P HA -0.066 nan 4.420 nan 0.000 0.267 208 P C 0.626 177.940 177.300 0.023 0.000 1.200 208 P CA 0.514 63.625 63.100 0.018 0.000 0.772 208 P CB 0.210 31.919 31.700 0.015 0.000 0.855 209 N N -1.185 117.529 118.700 0.023 0.000 2.994 209 N HA -0.124 4.628 4.740 0.019 0.000 0.221 209 N C -0.786 174.745 175.510 0.035 0.000 0.900 209 N CA 0.517 53.584 53.050 0.027 0.000 1.008 209 N CB -1.117 37.385 38.487 0.026 0.000 1.053 209 N HN 0.390 nan 8.380 nan 0.000 0.580 210 T N 2.522 117.099 114.554 0.037 0.000 2.784 210 T HA 0.268 4.629 4.350 0.019 0.000 0.291 210 T C 0.880 175.615 174.700 0.059 0.000 0.942 210 T CA 0.133 62.263 62.100 0.049 0.000 1.161 210 T CB 0.363 69.261 68.868 0.050 0.000 0.885 210 T HN 0.123 nan 8.240 nan 0.000 0.534 211 I N 4.751 125.364 120.570 0.072 0.000 2.533 211 I HA 0.142 4.323 4.170 0.019 0.000 0.284 211 I C 0.628 176.821 176.117 0.126 0.000 1.109 211 I CA 0.344 61.699 61.300 0.092 0.000 1.412 211 I CB 0.318 38.370 38.000 0.086 0.000 1.396 211 I HN 0.429 nan 8.210 nan 0.000 0.543 212 M N 6.658 126.357 119.600 0.165 0.000 2.456 212 M HA 0.492 4.984 4.480 0.019 0.000 0.324 212 M C -0.540 176.007 176.300 0.412 0.000 1.124 212 M CA -0.505 54.956 55.300 0.270 0.000 0.959 212 M CB 2.332 35.044 32.600 0.187 0.000 1.692 212 M HN 0.496 nan 8.290 nan 0.000 0.444 213 E N 1.846 122.320 120.200 0.458 0.000 2.290 213 E HA 0.303 4.664 4.350 0.019 0.000 0.274 213 E C -2.230 174.397 176.600 0.044 0.000 0.889 213 E CA -0.533 56.025 56.400 0.263 0.000 0.760 213 E CB 2.453 32.222 29.700 0.115 0.000 1.206 213 E HN 0.675 nan 8.360 nan 0.000 0.419 214 Y N 3.639 123.640 120.300 -0.498 0.000 2.320 214 Y HA 0.352 4.912 4.550 0.015 0.000 0.334 214 Y C -0.692 174.922 175.900 -0.475 0.000 1.055 214 Y CA -0.152 57.430 58.100 -0.863 0.000 1.143 214 Y CB 0.825 38.401 38.460 -1.473 0.000 1.193 214 Y HN 0.264 nan 8.280 nan 0.000 0.477 215 K N 4.857 124.733 120.400 -0.873 0.000 2.502 215 K HA 0.264 4.596 4.320 0.019 0.000 0.254 215 K C -0.852 175.280 176.600 -0.779 0.000 0.947 215 K CA -0.774 55.162 56.287 -0.586 0.000 0.834 215 K CB 1.598 33.861 32.500 -0.395 0.000 1.112 215 K HN 0.597 nan 8.250 nan 0.000 0.427 216 T N 3.289 117.561 114.554 -0.470 0.000 2.902 216 T HA -0.008 4.353 4.350 0.019 0.000 0.301 216 T C 1.384 175.804 174.700 -0.467 0.000 1.012 216 T CA -0.071 61.771 62.100 -0.431 0.000 1.151 216 T CB 0.207 68.944 68.868 -0.218 0.000 0.946 216 T HN 0.428 nan 8.240 nan 0.000 0.542 217 H N 2.607 121.394 119.070 -0.471 0.000 2.319 217 H HA -0.121 4.443 4.556 0.014 0.000 0.299 217 H C 2.655 177.472 175.328 -0.852 0.000 1.092 217 H CA 2.109 57.772 56.048 -0.642 0.000 1.302 217 H CB -0.918 28.524 29.762 -0.534 0.000 1.373 217 H HN 0.813 nan 8.280 nan 0.000 0.497 218 T N -0.528 113.678 114.554 -0.579 0.000 2.684 218 T HA -0.135 4.227 4.350 0.019 0.000 0.267 218 T C 0.823 175.269 174.700 -0.423 0.000 1.036 218 T CA 0.985 62.719 62.100 -0.609 0.000 1.148 218 T CB -0.451 68.231 68.868 -0.310 0.000 0.863 218 T HN 0.115 nan 8.240 nan 0.000 0.436 229 P HA 0.495 nan 4.420 nan 0.000 0.278 229 P C -0.571 176.715 177.300 -0.022 0.000 1.258 229 P CA -0.418 62.671 63.100 -0.018 0.000 0.811 229 P CB 1.242 32.932 31.700 -0.016 0.000 1.063 230 Q N 0.635 120.422 119.800 -0.022 0.000 2.386 230 Q HA 0.012 4.364 4.340 0.019 0.000 0.282 230 Q C 0.234 176.218 176.000 -0.028 0.000 1.050 230 Q CA 0.028 55.816 55.803 -0.024 0.000 0.918 230 Q CB 0.569 29.293 28.738 -0.022 0.000 1.266 230 Q HN 0.271 nan 8.270 nan 0.000 0.423 231 R N 3.900 124.382 120.500 -0.032 0.000 2.248 231 R HA 0.094 4.445 4.340 0.019 0.000 0.328 231 R C 0.244 176.531 176.300 -0.021 0.000 1.067 231 R CA 0.032 56.112 56.100 -0.034 0.000 0.924 231 R CB 0.212 30.479 30.300 -0.056 0.000 1.013 231 R HN 0.726 nan 8.270 nan 0.000 0.454 232 L N 4.508 125.715 121.223 -0.027 0.000 2.286 232 L HA 0.187 4.538 4.340 0.019 0.000 0.203 232 L C 0.416 177.252 176.870 -0.056 0.000 1.068 232 L CA 0.349 55.163 54.840 -0.042 0.000 0.811 232 L CB -0.001 42.025 42.059 -0.056 0.000 0.989 232 L HN 0.431 nan 8.230 nan 0.000 0.467 233 L N 0.378 121.558 121.223 -0.072 0.000 2.295 233 L HA 0.516 4.867 4.340 0.019 0.000 0.285 233 L C -0.822 176.147 176.870 0.165 0.000 1.035 233 L CA -0.178 54.586 54.840 -0.127 0.000 0.806 233 L CB 1.543 43.318 42.059 -0.474 0.000 1.214 233 L HN -0.049 nan 8.230 nan 0.000 0.426 234 F N 0.000 119.952 119.950 0.003 0.000 2.286 234 F HA 0.000 4.538 4.527 0.018 0.000 0.279 234 F CA 0.000 58.090 58.000 0.151 0.000 1.383 234 F CB 0.000 39.072 39.000 0.121 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574