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 1ir2_1_P DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.363 176.300 0.104 0.000 1.140 2 M CA 0.000 55.344 55.300 0.074 0.000 0.988 2 M CB 0.000 32.653 32.600 0.088 0.000 1.302 3 V N 1.825 121.791 119.914 0.087 0.000 2.394 3 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 3 V C -0.427 175.753 176.094 0.144 0.000 1.031 3 V CA -0.382 61.986 62.300 0.114 0.000 0.881 3 V CB 1.739 33.601 31.823 0.065 0.000 0.982 3 V HN 0.849 nan 8.190 nan 0.000 0.451 4 W N 4.402 125.714 121.300 0.021 0.000 2.469 4 W HA 0.105 4.764 4.660 -0.000 0.000 0.321 4 W C 0.564 177.093 176.519 0.018 0.000 1.415 4 W CA 0.149 57.511 57.345 0.028 0.000 1.308 4 W CB 1.045 30.531 29.460 0.044 0.000 1.368 4 W HN 0.601 nan 8.180 nan 0.000 0.546 5 T N 8.145 122.522 114.554 -0.295 0.000 2.870 5 T HA 0.093 4.443 4.350 -0.000 0.000 0.300 5 T C -0.995 173.643 174.700 -0.103 0.000 0.989 5 T CA -1.099 60.893 62.100 -0.180 0.000 1.139 5 T CB 1.228 69.960 68.868 -0.227 0.000 0.920 5 T HN 0.391 nan 8.240 nan 0.000 0.537 6 P HA 0.175 nan 4.420 nan 0.000 0.261 6 P C -0.208 177.088 177.300 -0.008 0.000 1.268 6 P CA -0.002 63.117 63.100 0.033 0.000 0.833 6 P CB 0.334 32.064 31.700 0.050 0.000 1.231 7 V N 1.576 121.465 119.914 -0.042 0.000 2.383 7 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 7 V C 0.506 176.561 176.094 -0.065 0.000 1.036 7 V CA -0.514 61.757 62.300 -0.048 0.000 0.889 7 V CB -0.355 31.437 31.823 -0.052 0.000 0.985 7 V HN 0.196 nan 8.190 nan 0.000 0.459 8 N N 3.426 122.099 118.700 -0.046 0.000 2.705 8 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 8 N C 0.227 175.718 175.510 -0.031 0.000 1.008 8 N CA 0.524 53.553 53.050 -0.036 0.000 0.742 8 N CB -0.561 37.885 38.487 -0.068 0.000 0.906 8 N HN 0.741 nan 8.380 nan 0.000 0.541 9 N N 0.670 119.362 118.700 -0.013 0.000 2.497 9 N HA 0.070 4.810 4.740 -0.000 0.000 0.284 9 N C -0.859 174.694 175.510 0.072 0.000 1.459 9 N CA -0.253 52.796 53.050 -0.001 0.000 0.899 9 N CB 0.427 38.862 38.487 -0.088 0.000 1.316 9 N HN 0.098 nan 8.380 nan 0.000 0.500 10 K N 0.569 121.029 120.400 0.099 0.000 2.485 10 K HA 0.056 4.376 4.320 -0.000 0.000 0.277 10 K C 0.465 177.192 176.600 0.211 0.000 0.990 10 K CA 0.297 56.633 56.287 0.081 0.000 0.994 10 K CB 0.573 33.071 32.500 -0.002 0.000 0.906 10 K HN 0.234 nan 8.250 nan 0.000 0.488 11 M N 1.259 120.961 119.600 0.171 0.000 2.821 11 M HA 0.394 4.874 4.480 -0.000 0.000 0.304 11 M C -0.154 176.277 176.300 0.219 0.000 1.233 11 M CA -0.648 54.775 55.300 0.204 0.000 0.851 11 M CB 0.638 33.336 32.600 0.164 0.000 1.723 11 M HN 0.446 nan 8.290 nan 0.000 0.493 12 F N 0.823 120.883 119.950 0.182 0.000 2.576 12 F HA 0.221 4.748 4.527 -0.000 0.000 0.365 12 F C 0.304 176.155 175.800 0.084 0.000 1.506 12 F CA -0.034 58.044 58.000 0.131 0.000 1.113 12 F CB 0.445 39.517 39.000 0.119 0.000 1.293 12 F HN 0.534 nan 8.300 nan 0.000 0.540 13 E N -0.965 119.331 120.200 0.160 0.000 3.454 13 E HA -0.253 4.097 4.350 -0.000 0.000 0.262 13 E C 0.038 176.709 176.600 0.119 0.000 1.466 13 E CA 1.188 57.644 56.400 0.094 0.000 2.118 13 E CB -1.014 28.680 29.700 -0.010 0.000 2.041 13 E HN 0.214 nan 8.360 nan 0.000 0.490 14 T N 1.435 115.974 114.554 -0.024 0.000 2.709 14 T HA 0.052 4.402 4.350 -0.000 0.000 0.269 14 T C 0.611 175.260 174.700 -0.085 0.000 1.008 14 T CA 1.291 63.271 62.100 -0.200 0.000 1.194 14 T CB -0.453 68.142 68.868 -0.454 0.000 0.986 14 T HN 0.404 nan 8.240 nan 0.000 0.508 15 F N 0.542 120.565 119.950 0.122 0.000 2.544 15 F HA -0.279 4.247 4.527 -0.000 0.000 0.389 15 F C 1.979 177.863 175.800 0.140 0.000 0.588 15 F CA 0.759 58.807 58.000 0.081 0.000 1.461 15 F CB -2.736 36.236 39.000 -0.047 0.000 1.995 15 F HN 0.682 nan 8.300 nan 0.000 0.282 16 S N -1.495 114.432 115.700 0.377 0.000 2.515 16 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 16 S C 1.277 175.998 174.600 0.202 0.000 0.987 16 S CA 1.067 59.439 58.200 0.287 0.000 0.936 16 S CB -0.476 62.899 63.200 0.293 0.000 0.766 16 S HN 0.438 nan 8.310 nan 0.000 0.528 17 Y N 1.338 121.761 120.300 0.206 0.000 2.457 17 Y HA 0.511 5.061 4.550 -0.000 0.000 0.263 17 Y C 0.749 176.753 175.900 0.173 0.000 1.164 17 Y CA -0.626 57.597 58.100 0.206 0.000 1.274 17 Y CB -0.009 38.551 38.460 0.167 0.000 1.097 17 Y HN 0.218 nan 8.280 nan 0.000 0.523 18 L N 0.103 121.478 121.223 0.254 0.000 2.365 18 L HA 0.442 4.782 4.340 -0.000 0.000 0.267 18 L C -2.062 174.866 176.870 0.097 0.000 1.033 18 L CA -2.257 52.671 54.840 0.148 0.000 0.802 18 L CB 0.624 42.731 42.059 0.079 0.000 1.267 18 L HN -0.166 nan 8.230 nan 0.000 0.457 19 P HA 0.148 nan 4.420 nan 0.000 0.270 19 P C -2.499 174.814 177.300 0.020 0.000 1.223 19 P CA -0.855 62.271 63.100 0.044 0.000 0.785 19 P CB -0.226 31.487 31.700 0.023 0.000 0.923 20 P HA -0.001 nan 4.420 nan 0.000 0.262 20 P C -0.411 176.868 177.300 -0.035 0.000 1.182 20 P CA 0.509 63.612 63.100 0.005 0.000 0.761 20 P CB 0.160 31.871 31.700 0.018 0.000 0.795 21 L N 2.313 123.497 121.223 -0.066 0.000 2.455 21 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 21 L C 1.213 178.041 176.870 -0.070 0.000 1.174 21 L CA -0.055 54.715 54.840 -0.117 0.000 0.869 21 L CB 0.129 42.069 42.059 -0.198 0.000 1.130 21 L HN 0.491 nan 8.230 nan 0.000 0.474 22 S N 0.905 116.562 115.700 -0.073 0.000 2.614 22 S HA 0.099 4.569 4.470 -0.000 0.000 0.265 22 S C 0.704 175.282 174.600 -0.037 0.000 1.303 22 S CA -0.862 57.311 58.200 -0.045 0.000 1.000 22 S CB 1.260 64.434 63.200 -0.043 0.000 0.935 22 S HN 0.585 nan 8.310 nan 0.000 0.551 23 D N 0.637 121.025 120.400 -0.020 0.000 2.182 23 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 23 D C 1.641 177.936 176.300 -0.009 0.000 0.986 23 D CA 1.490 55.486 54.000 -0.007 0.000 0.847 23 D CB -0.227 40.570 40.800 -0.005 0.000 0.942 23 D HN 0.859 nan 8.370 nan 0.000 0.467 24 E N 0.519 120.706 120.200 -0.022 0.000 2.072 24 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 24 E C 1.937 178.513 176.600 -0.041 0.000 0.985 24 E CA 0.731 57.117 56.400 -0.024 0.000 0.801 24 E CB 0.159 29.842 29.700 -0.028 0.000 0.750 24 E HN 0.299 nan 8.360 nan 0.000 0.452 25 Q N 0.015 119.771 119.800 -0.073 0.000 2.167 25 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 25 Q C 2.254 178.175 176.000 -0.133 0.000 0.970 25 Q CA 1.024 56.748 55.803 -0.131 0.000 0.855 25 Q CB 0.062 28.687 28.738 -0.189 0.000 0.911 25 Q HN 0.406 nan 8.270 nan 0.000 0.438 26 I N 0.528 121.058 120.570 -0.065 0.000 2.252 26 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 26 I C 2.384 178.561 176.117 0.099 0.000 1.102 26 I CA 0.836 62.160 61.300 0.040 0.000 1.385 26 I CB -0.349 37.718 38.000 0.113 0.000 1.064 26 I HN 0.146 nan 8.210 nan 0.000 0.414 27 A N 0.812 123.665 122.820 0.054 0.000 1.933 27 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 27 A C 2.532 180.157 177.584 0.069 0.000 1.175 27 A CA 1.789 53.864 52.037 0.062 0.000 0.628 27 A CB -0.724 18.296 19.000 0.034 0.000 0.814 27 A HN 0.432 nan 8.150 nan 0.000 0.444 28 A N -1.109 121.731 122.820 0.034 0.000 1.933 28 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 28 A C 2.093 179.734 177.584 0.096 0.000 1.175 28 A CA 1.583 53.640 52.037 0.034 0.000 0.628 28 A CB -0.410 18.573 19.000 -0.028 0.000 0.814 28 A HN 0.492 nan 8.150 nan 0.000 0.444 29 Q N -0.281 119.581 119.800 0.104 0.000 2.167 29 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 29 Q C 2.281 178.503 176.000 0.371 0.000 0.970 29 Q CA 1.461 57.417 55.803 0.254 0.000 0.855 29 Q CB -0.660 28.224 28.738 0.243 0.000 0.911 29 Q HN 0.513 nan 8.270 nan 0.000 0.438 30 V N 1.705 121.780 119.914 0.268 0.000 2.358 30 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 30 V C 1.706 177.903 176.094 0.171 0.000 1.047 30 V CA 1.777 64.203 62.300 0.211 0.000 1.035 30 V CB -0.480 31.430 31.823 0.145 0.000 0.658 30 V HN 0.220 nan 8.190 nan 0.000 0.452 31 D N -0.722 119.768 120.400 0.151 0.000 2.144 31 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 31 D C 1.937 178.324 176.300 0.145 0.000 0.984 31 D CA 1.472 55.541 54.000 0.114 0.000 0.834 31 D CB -0.280 40.575 40.800 0.091 0.000 0.955 31 D HN 0.576 nan 8.370 nan 0.000 0.465 32 Y N 1.561 121.909 120.300 0.079 0.000 2.181 32 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 32 Y C 2.142 178.101 175.900 0.099 0.000 1.146 32 Y CA 1.058 59.214 58.100 0.093 0.000 1.164 32 Y CB -0.480 38.083 38.460 0.171 0.000 0.982 32 Y HN -0.082 nan 8.280 nan 0.000 0.515 33 I N -1.098 119.533 120.570 0.102 0.000 2.142 33 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 33 I C 2.254 178.331 176.117 -0.067 0.000 1.078 33 I CA 1.527 62.879 61.300 0.088 0.000 1.343 33 I CB -0.636 37.475 38.000 0.185 0.000 1.046 33 I HN 0.070 nan 8.210 nan 0.000 0.405 34 V N 1.094 120.993 119.914 -0.025 0.000 2.343 34 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 34 V C 2.712 178.723 176.094 -0.138 0.000 1.051 34 V CA 1.913 64.180 62.300 -0.054 0.000 1.036 34 V CB -1.099 30.721 31.823 -0.004 0.000 0.654 34 V HN 0.504 nan 8.190 nan 0.000 0.451 35 A N 0.216 122.949 122.820 -0.146 0.000 1.978 35 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 35 A C 1.931 179.317 177.584 -0.330 0.000 1.170 35 A CA 1.940 53.874 52.037 -0.171 0.000 0.636 35 A CB -0.527 18.417 19.000 -0.094 0.000 0.810 35 A HN 0.616 nan 8.150 nan 0.000 0.448 36 N N -0.973 117.357 118.700 -0.616 0.000 2.336 36 N HA 0.121 4.861 4.740 -0.000 0.000 0.189 36 N C 1.042 176.007 175.510 -0.909 0.000 1.113 36 N CA 0.879 53.310 53.050 -1.031 0.000 0.858 36 N CB 0.361 37.492 38.487 -2.261 0.000 0.970 36 N HN 0.599 nan 8.380 nan 0.000 0.471 37 G N 0.685 109.191 108.800 -0.489 0.000 2.198 37 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 37 G C -0.188 174.655 174.900 -0.094 0.000 1.025 37 G CA -0.099 44.860 45.100 -0.235 0.000 0.769 37 G HN 0.224 nan 8.290 nan 0.000 0.507 38 W N -0.610 120.670 121.300 -0.033 0.000 2.183 38 W HA 0.640 5.300 4.660 -0.000 0.000 0.348 38 W C 0.840 177.366 176.519 0.012 0.000 1.257 38 W CA -1.589 55.749 57.345 -0.012 0.000 1.324 38 W CB 0.250 29.670 29.460 -0.068 0.000 1.144 38 W HN 0.048 nan 8.180 nan 0.000 0.622 39 I N 3.973 124.724 120.570 0.302 0.000 2.291 39 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 39 I C -1.982 174.168 176.117 0.056 0.000 1.064 39 I CA -1.758 59.643 61.300 0.169 0.000 1.269 39 I CB 0.317 38.446 38.000 0.214 0.000 1.418 39 I HN -0.199 nan 8.210 nan 0.000 0.485 40 P HA 0.135 nan 4.420 nan 0.000 0.272 40 P C -0.757 176.505 177.300 -0.063 0.000 1.223 40 P CA -0.315 62.763 63.100 -0.037 0.000 0.784 40 P CB 0.830 32.533 31.700 0.005 0.000 0.923 41 C N 3.286 122.531 119.300 -0.093 0.000 3.247 41 C HA 0.498 4.958 4.460 -0.000 0.000 0.375 41 C C -1.579 173.407 174.990 -0.007 0.000 1.102 41 C CA -0.498 58.512 59.018 -0.013 0.000 1.227 41 C CB -0.078 27.695 27.740 0.057 0.000 1.586 41 C HN 0.441 nan 8.230 nan 0.000 0.544 42 L N 4.086 125.385 121.223 0.126 0.000 2.331 42 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 42 L C -0.117 176.917 176.870 0.273 0.000 1.022 42 L CA -0.179 54.747 54.840 0.143 0.000 0.812 42 L CB 1.647 43.789 42.059 0.137 0.000 1.257 42 L HN 0.660 nan 8.230 nan 0.000 0.435 43 E N 2.166 122.530 120.200 0.274 0.000 2.340 43 E HA 0.591 4.941 4.350 -0.000 0.000 0.273 43 E C -1.592 175.348 176.600 0.566 0.000 0.891 43 E CA -0.640 55.989 56.400 0.383 0.000 0.757 43 E CB 2.892 32.762 29.700 0.283 0.000 1.231 43 E HN 0.355 nan 8.360 nan 0.000 0.439 44 F N -0.297 119.806 119.950 0.255 0.000 2.643 44 F HA 0.931 5.458 4.527 -0.000 0.000 0.314 44 F C -1.353 174.242 175.800 -0.341 0.000 1.096 44 F CA -1.151 56.849 58.000 -0.000 0.000 0.953 44 F CB 1.378 40.277 39.000 -0.168 0.000 1.345 44 F HN 0.519 nan 8.300 nan 0.000 0.468 45 A N 0.828 123.297 122.820 -0.586 0.000 2.594 45 A HA 0.565 4.885 4.320 -0.000 0.000 0.296 45 A C -1.160 176.203 177.584 -0.368 0.000 1.061 45 A CA -0.735 50.848 52.037 -0.757 0.000 0.689 45 A CB 1.207 19.280 19.000 -1.545 0.000 1.280 45 A HN 1.055 nan 8.150 nan 0.000 0.406 46 E N 1.207 121.284 120.200 -0.205 0.000 2.392 46 E HA 0.373 4.723 4.350 -0.000 0.000 0.259 46 E C 0.504 177.102 176.600 -0.002 0.000 1.108 46 E CA 0.061 56.444 56.400 -0.029 0.000 0.916 46 E CB 0.698 30.405 29.700 0.011 0.000 0.989 46 E HN 0.385 nan 8.360 nan 0.000 0.432 47 S N 1.526 117.315 115.700 0.148 0.000 2.372 47 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 47 S C 1.075 175.735 174.600 0.100 0.000 1.044 47 S CA 1.748 60.096 58.200 0.246 0.000 1.050 47 S CB -0.405 62.962 63.200 0.279 0.000 0.901 47 S HN 0.585 nan 8.310 nan 0.000 0.447 48 D N 0.984 121.425 120.400 0.069 0.000 2.351 48 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 48 D C 0.972 177.281 176.300 0.015 0.000 0.968 48 D CA 0.899 54.932 54.000 0.054 0.000 0.899 48 D CB -0.037 40.791 40.800 0.047 0.000 0.907 48 D HN 0.514 nan 8.370 nan 0.000 0.514 49 K N -0.347 120.014 120.400 -0.065 0.000 2.564 49 K HA 0.404 4.724 4.320 -0.000 0.000 0.205 49 K C 1.046 177.522 176.600 -0.206 0.000 1.053 49 K CA -0.145 56.081 56.287 -0.101 0.000 1.072 49 K CB 1.469 33.889 32.500 -0.134 0.000 0.822 49 K HN -0.100 nan 8.250 nan 0.000 0.497 50 A N 0.522 123.180 122.820 -0.269 0.000 1.935 50 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 50 A C 0.306 177.698 177.584 -0.321 0.000 1.178 50 A CA 0.890 52.653 52.037 -0.457 0.000 0.640 50 A CB -0.103 18.253 19.000 -1.073 0.000 0.825 50 A HN 0.224 nan 8.150 nan 0.000 0.447 51 Y N -0.952 119.325 120.300 -0.038 0.000 2.487 51 Y HA 0.452 5.002 4.550 -0.000 0.000 0.337 51 Y C 0.520 176.398 175.900 -0.037 0.000 1.076 51 Y CA -1.264 56.783 58.100 -0.088 0.000 1.115 51 Y CB 1.263 39.640 38.460 -0.138 0.000 1.235 51 Y HN 0.128 nan 8.280 nan 0.000 0.468 52 V N 0.524 120.488 119.914 0.084 0.000 2.901 52 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 52 V C -0.001 176.138 176.094 0.075 0.000 1.084 52 V CA -0.322 61.997 62.300 0.033 0.000 1.184 52 V CB 0.274 32.022 31.823 -0.125 0.000 0.941 52 V HN 0.836 nan 8.190 nan 0.000 0.493 53 S N 1.681 117.450 115.700 0.116 0.000 2.671 53 S HA 0.571 5.040 4.470 -0.000 0.000 0.277 53 S C -0.189 174.514 174.600 0.171 0.000 1.165 53 S CA -0.752 57.521 58.200 0.122 0.000 0.822 53 S CB 1.930 65.186 63.200 0.095 0.000 1.150 53 S HN 0.726 nan 8.310 nan 0.000 0.479 54 N N 0.537 119.316 118.700 0.131 0.000 2.177 54 N HA 0.095 4.835 4.740 -0.000 0.000 0.218 54 N C 1.278 176.806 175.510 0.031 0.000 1.182 54 N CA 0.517 53.639 53.050 0.118 0.000 0.882 54 N CB 0.173 38.716 38.487 0.092 0.000 1.052 54 N HN 0.875 nan 8.380 nan 0.000 0.519 55 E N 0.972 121.193 120.200 0.035 0.000 2.086 55 E HA -0.221 4.129 4.350 -0.000 0.000 0.205 55 E C 1.051 177.593 176.600 -0.095 0.000 1.027 55 E CA 1.718 58.110 56.400 -0.013 0.000 0.830 55 E CB -0.442 29.269 29.700 0.019 0.000 0.751 55 E HN -0.021 nan 8.360 nan 0.000 0.456 56 S N 1.000 116.644 115.700 -0.093 0.000 2.447 56 S HA 0.004 4.474 4.470 -0.000 0.000 0.233 56 S C 2.002 176.095 174.600 -0.844 0.000 1.006 56 S CA 0.718 58.746 58.200 -0.287 0.000 0.957 56 S CB -0.195 62.947 63.200 -0.097 0.000 0.773 56 S HN 0.530 nan 8.310 nan 0.000 0.507 57 A N 1.269 123.580 122.820 -0.849 0.000 2.186 57 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 57 A C 1.874 179.077 177.584 -0.635 0.000 1.159 57 A CA 0.706 52.056 52.037 -1.145 0.000 0.680 57 A CB -0.697 18.049 19.000 -0.424 0.000 0.787 57 A HN 0.573 nan 8.150 nan 0.000 0.467 58 I N -1.036 119.297 120.570 -0.395 0.000 2.567 58 I HA -0.193 3.977 4.170 -0.000 0.000 0.257 58 I C 1.974 177.992 176.117 -0.164 0.000 1.184 58 I CA 1.028 62.208 61.300 -0.200 0.000 1.451 58 I CB -0.060 37.864 38.000 -0.127 0.000 1.089 58 I HN 0.302 nan 8.210 nan 0.000 0.441 59 R N -0.228 120.125 120.500 -0.245 0.000 2.317 59 R HA 0.114 4.454 4.340 -0.000 0.000 0.208 59 R C -0.227 176.171 176.300 0.164 0.000 0.914 59 R CA -0.129 55.940 56.100 -0.052 0.000 1.060 59 R CB 0.143 30.432 30.300 -0.019 0.000 1.015 59 R HN 0.111 nan 8.270 nan 0.000 0.498 60 F N -0.099 119.789 119.950 -0.102 0.000 2.380 60 F HA 0.446 4.973 4.527 -0.000 0.000 0.321 60 F C 1.490 177.245 175.800 -0.074 0.000 1.103 60 F CA -1.716 56.217 58.000 -0.111 0.000 1.067 60 F CB 0.130 39.036 39.000 -0.156 0.000 1.265 60 F HN -0.083 nan 8.300 nan 0.000 0.517 61 G N -0.230 108.648 108.800 0.129 0.000 2.714 61 G HA2 0.205 4.164 3.960 -0.000 0.000 0.197 61 G HA3 0.205 4.164 3.960 -0.000 0.000 0.197 61 G C -0.382 174.549 174.900 0.052 0.000 1.449 61 G CA -0.468 44.662 45.100 0.049 0.000 1.065 61 G HN 0.458 nan 8.290 nan 0.000 0.575 62 S N 0.575 116.282 115.700 0.011 0.000 3.324 62 S HA 0.245 4.715 4.470 -0.000 0.000 0.229 62 S C 0.656 175.245 174.600 -0.019 0.000 1.417 62 S CA -0.170 58.036 58.200 0.010 0.000 1.211 62 S CB -0.196 63.005 63.200 0.001 0.000 1.157 62 S HN 0.862 nan 8.310 nan 0.000 0.491 63 V N -1.049 118.839 119.914 -0.043 0.000 2.909 63 V HA 0.292 4.412 4.120 -0.000 0.000 0.362 63 V C 1.152 177.175 176.094 -0.118 0.000 1.356 63 V CA -0.115 62.109 62.300 -0.126 0.000 1.195 63 V CB -0.246 31.424 31.823 -0.256 0.000 1.256 63 V HN 0.495 nan 8.190 nan 0.000 0.567 64 S N -1.273 114.457 115.700 0.050 0.000 2.522 64 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 64 S C 0.923 175.536 174.600 0.022 0.000 0.986 64 S CA 0.320 58.608 58.200 0.145 0.000 0.929 64 S CB -0.928 62.379 63.200 0.177 0.000 0.769 64 S HN 0.632 nan 8.310 nan 0.000 0.529 65 C N 2.575 121.865 119.300 -0.016 0.000 2.419 65 C HA 0.112 4.572 4.460 -0.000 0.000 0.398 65 C C 1.474 176.421 174.990 -0.073 0.000 1.498 65 C CA 0.050 59.045 59.018 -0.038 0.000 1.494 65 C CB -2.074 25.654 27.740 -0.020 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 2.305 123.439 121.223 -0.148 0.000 3.843 66 L HA -0.242 4.098 4.340 -0.000 0.000 0.411 66 L C -0.226 176.467 176.870 -0.295 0.000 1.205 66 L CA 0.437 55.172 54.840 -0.174 0.000 0.945 66 L CB -1.509 40.550 42.059 -0.001 0.000 1.929 66 L HN 0.844 nan 8.230 nan 0.000 0.934 67 Y N 0.148 120.091 120.300 -0.594 0.000 2.341 67 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 67 Y C -0.500 175.031 175.900 -0.615 0.000 0.965 67 Y CA -0.763 57.127 58.100 -0.350 0.000 1.108 67 Y CB 1.010 39.457 38.460 -0.022 0.000 1.180 67 Y HN 0.033 nan 8.280 nan 0.000 0.458 68 Y N 3.327 123.304 120.300 -0.538 0.000 2.513 68 Y HA 0.310 4.860 4.550 -0.000 0.000 0.340 68 Y C -0.505 175.125 175.900 -0.450 0.000 1.055 68 Y CA -1.447 56.485 58.100 -0.281 0.000 1.020 68 Y CB 1.454 39.831 38.460 -0.140 0.000 1.301 68 Y HN 0.539 nan 8.280 nan 0.000 0.453 69 D N 1.804 122.202 120.400 -0.004 0.000 2.354 69 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 69 D C -0.019 176.314 176.300 0.056 0.000 1.138 69 D CA 0.220 54.233 54.000 0.022 0.000 0.958 69 D CB 0.725 41.601 40.800 0.126 0.000 1.144 69 D HN 0.696 nan 8.370 nan 0.000 0.458 70 N N 0.177 118.929 118.700 0.087 0.000 2.878 70 N HA -0.192 4.548 4.740 -0.000 0.000 0.247 70 N C 0.921 176.537 175.510 0.177 0.000 1.021 70 N CA 0.592 53.732 53.050 0.149 0.000 0.873 70 N CB -0.808 37.758 38.487 0.131 0.000 1.128 70 N HN 0.467 nan 8.380 nan 0.000 0.571 71 R N -0.701 119.812 120.500 0.022 0.000 2.075 71 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 71 R C 0.116 176.375 176.300 -0.069 0.000 1.114 71 R CA 0.817 56.845 56.100 -0.119 0.000 0.972 71 R CB -0.041 30.099 30.300 -0.266 0.000 0.869 71 R HN 0.158 nan 8.270 nan 0.000 0.437 72 Y N -0.229 120.114 120.300 0.072 0.000 2.377 72 Y HA -0.041 4.509 4.550 -0.000 0.000 0.330 72 Y C 0.298 176.371 175.900 0.288 0.000 1.108 72 Y CA -0.348 57.813 58.100 0.102 0.000 1.308 72 Y CB 0.285 38.782 38.460 0.062 0.000 1.216 72 Y HN -0.011 nan 8.280 nan 0.000 0.518 73 W N 0.440 121.797 121.300 0.095 0.000 2.941 73 W HA 0.492 5.152 4.660 -0.000 0.000 0.352 73 W C -0.427 176.001 176.519 -0.152 0.000 1.368 73 W CA -1.287 56.023 57.345 -0.059 0.000 1.232 73 W CB 0.456 29.876 29.460 -0.066 0.000 1.586 73 W HN 0.141 nan 8.180 nan 0.000 0.649 74 T N 2.437 116.876 114.554 -0.193 0.000 2.799 74 T HA 0.323 4.672 4.350 -0.000 0.000 0.286 74 T C -0.000 174.532 174.700 -0.280 0.000 0.973 74 T CA -0.562 61.278 62.100 -0.433 0.000 1.035 74 T CB 0.572 68.852 68.868 -0.979 0.000 0.932 74 T HN 0.244 nan 8.240 nan 0.000 0.469 75 M N 4.456 124.034 119.600 -0.036 0.000 2.188 75 M HA 0.189 4.669 4.480 -0.000 0.000 0.354 75 M C -0.444 176.058 176.300 0.336 0.000 1.342 75 M CA -0.474 54.919 55.300 0.155 0.000 1.117 75 M CB 0.482 33.145 32.600 0.106 0.000 1.670 75 M HN 0.715 nan 8.290 nan 0.000 0.466 76 W N 8.944 130.423 121.300 0.297 0.000 2.387 76 W HA 0.194 4.854 4.660 -0.000 0.000 0.310 76 W C -0.153 176.465 176.519 0.166 0.000 1.181 76 W CA -0.188 57.343 57.345 0.309 0.000 1.333 76 W CB 0.455 30.048 29.460 0.222 0.000 1.286 76 W HN 0.920 nan 8.180 nan 0.000 0.455 77 K N 1.909 122.065 120.400 -0.406 0.000 1.751 77 K HA -0.305 4.015 4.320 -0.000 0.000 0.134 77 K C -0.357 176.189 176.600 -0.090 0.000 1.167 77 K CA 1.528 57.609 56.287 -0.344 0.000 0.330 77 K CB -1.371 30.845 32.500 -0.474 0.000 0.663 77 K HN 0.542 nan 8.250 nan 0.000 0.817 78 L N 0.736 121.932 121.223 -0.046 0.000 2.359 78 L HA 0.479 4.819 4.340 -0.000 0.000 0.256 78 L C -2.491 174.349 176.870 -0.049 0.000 1.026 78 L CA -2.263 52.580 54.840 0.004 0.000 0.828 78 L CB 1.954 44.043 42.059 0.050 0.000 1.406 78 L HN 0.304 nan 8.230 nan 0.000 0.413 79 P HA 0.117 nan 4.420 nan 0.000 0.266 79 P C -0.629 176.343 177.300 -0.546 0.000 1.195 79 P CA 0.201 63.074 63.100 -0.378 0.000 0.768 79 P CB 0.341 31.634 31.700 -0.678 0.000 0.838 80 M N 2.816 122.237 119.600 -0.298 0.000 3.596 80 M HA 0.191 4.671 4.480 -0.000 0.000 0.219 80 M C -0.462 175.773 176.300 -0.108 0.000 1.471 80 M CA -0.121 55.093 55.300 -0.142 0.000 1.644 80 M CB -0.912 31.675 32.600 -0.022 0.000 1.083 80 M HN 0.174 nan 8.290 nan 0.000 0.579 81 F N 1.157 121.161 119.950 0.090 0.000 2.608 81 F HA 0.264 4.791 4.527 -0.000 0.000 0.380 81 F C 1.598 177.434 175.800 0.060 0.000 1.083 81 F CA 1.047 59.093 58.000 0.077 0.000 1.266 81 F CB -0.062 38.973 39.000 0.058 0.000 1.076 81 F HN 0.787 nan 8.300 nan 0.000 0.574 82 G N 1.182 110.125 108.800 0.238 0.000 2.179 82 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 82 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 82 G C 0.255 175.212 174.900 0.096 0.000 0.977 82 G CA -0.237 44.948 45.100 0.142 0.000 0.641 82 G HN 0.962 nan 8.290 nan 0.000 0.533 83 C N 1.532 120.885 119.300 0.089 0.000 2.648 83 C HA 0.650 5.110 4.460 -0.000 0.000 0.415 83 C C 1.594 176.612 174.990 0.047 0.000 1.366 83 C CA 0.141 59.195 59.018 0.061 0.000 1.756 83 C CB -0.357 27.413 27.740 0.052 0.000 2.549 83 C HN 0.483 nan 8.230 nan 0.000 0.597 84 R N 2.665 123.187 120.500 0.037 0.000 2.566 84 R HA 0.200 4.540 4.340 -0.000 0.000 0.388 84 R C -0.845 175.468 176.300 0.021 0.000 0.989 84 R CA -0.199 55.915 56.100 0.022 0.000 1.164 84 R CB 0.283 30.593 30.300 0.017 0.000 1.459 84 R HN 0.717 nan 8.270 nan 0.000 0.553 85 D N 1.557 121.974 120.400 0.029 0.000 2.469 85 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 85 D C -1.595 174.726 176.300 0.034 0.000 1.173 85 D CA -2.319 51.699 54.000 0.029 0.000 0.882 85 D CB 2.032 42.849 40.800 0.029 0.000 1.129 85 D HN -0.155 nan 8.370 nan 0.000 0.549 86 P HA -0.163 nan 4.420 nan 0.000 0.218 86 P C 1.667 178.991 177.300 0.040 0.000 1.148 86 P CA 0.687 63.813 63.100 0.044 0.000 0.822 86 P CB 0.271 32.000 31.700 0.047 0.000 0.784 87 M N -0.001 119.619 119.600 0.034 0.000 2.149 87 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 87 M C 2.438 178.758 176.300 0.034 0.000 1.064 87 M CA 1.743 57.061 55.300 0.030 0.000 1.102 87 M CB -1.718 30.897 32.600 0.025 0.000 1.369 87 M HN 0.041 nan 8.290 nan 0.000 0.408 88 Q N 0.482 120.304 119.800 0.038 0.000 2.061 88 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 88 Q C 1.863 177.893 176.000 0.051 0.000 0.984 88 Q CA 2.091 57.921 55.803 0.045 0.000 0.846 88 Q CB -0.323 28.443 28.738 0.047 0.000 0.902 88 Q HN 0.323 nan 8.270 nan 0.000 0.421 89 V N 0.669 120.611 119.914 0.047 0.000 2.295 89 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 89 V C 2.365 178.478 176.094 0.031 0.000 1.049 89 V CA 1.813 64.139 62.300 0.044 0.000 1.024 89 V CB -0.635 31.214 31.823 0.043 0.000 0.648 89 V HN 0.418 nan 8.190 nan 0.000 0.447 90 L N -0.568 120.673 121.223 0.030 0.000 2.131 90 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 90 L C 2.764 179.637 176.870 0.005 0.000 1.092 90 L CA 1.558 56.408 54.840 0.017 0.000 0.759 90 L CB -0.594 41.478 42.059 0.022 0.000 0.903 90 L HN 0.257 nan 8.230 nan 0.000 0.435 91 R N -0.393 120.119 120.500 0.020 0.000 2.092 91 R HA -0.111 4.228 4.340 -0.000 0.000 0.231 91 R C 2.158 178.473 176.300 0.024 0.000 1.119 91 R CA 0.810 56.923 56.100 0.021 0.000 0.970 91 R CB -0.108 30.215 30.300 0.038 0.000 0.864 91 R HN 0.288 nan 8.270 nan 0.000 0.440 92 E N 0.746 120.975 120.200 0.048 0.000 2.152 92 E HA -0.097 4.252 4.350 -0.000 0.000 0.192 92 E C 1.989 178.514 176.600 -0.124 0.000 0.983 92 E CA 0.796 57.242 56.400 0.077 0.000 0.818 92 E CB -0.019 29.795 29.700 0.191 0.000 0.758 92 E HN 0.387 nan 8.360 nan 0.000 0.467 93 I N 0.396 120.900 120.570 -0.110 0.000 2.226 93 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 93 I C 2.309 178.302 176.117 -0.206 0.000 1.100 93 I CA 0.727 61.923 61.300 -0.174 0.000 1.374 93 I CB -0.222 37.722 38.000 -0.094 0.000 1.057 93 I HN -0.058 nan 8.210 nan 0.000 0.413 94 V N 1.047 120.883 119.914 -0.130 0.000 2.343 94 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 94 V C 2.704 178.701 176.094 -0.161 0.000 1.051 94 V CA 2.032 64.261 62.300 -0.119 0.000 1.036 94 V CB -1.027 30.759 31.823 -0.061 0.000 0.654 94 V HN 0.492 nan 8.190 nan 0.000 0.451 95 A N -1.008 121.724 122.820 -0.145 0.000 1.902 95 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 95 A C 2.435 179.750 177.584 -0.449 0.000 1.181 95 A CA 2.052 54.017 52.037 -0.121 0.000 0.623 95 A CB -1.186 17.887 19.000 0.122 0.000 0.818 95 A HN 0.615 nan 8.150 nan 0.000 0.443 96 C N 0.035 118.761 119.300 -0.957 0.000 2.432 96 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 96 C C 3.190 177.732 174.990 -0.745 0.000 1.249 96 C CA 2.344 60.376 59.018 -1.643 0.000 1.725 96 C CB -1.463 25.253 27.740 -1.706 0.000 2.028 96 C HN 0.736 nan 8.230 nan 0.000 0.477 97 T N -1.132 113.142 114.554 -0.466 0.000 2.881 97 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 97 T C 1.879 176.447 174.700 -0.220 0.000 1.068 97 T CA 1.802 63.737 62.100 -0.275 0.000 1.131 97 T CB -0.511 68.235 68.868 -0.203 0.000 0.871 97 T HN 0.754 nan 8.240 nan 0.000 0.479 98 K N 1.318 121.580 120.400 -0.231 0.000 2.062 98 K HA 0.184 4.504 4.320 -0.000 0.000 0.205 98 K C 2.598 179.077 176.600 -0.202 0.000 1.051 98 K CA 0.923 57.107 56.287 -0.171 0.000 0.941 98 K CB -0.484 31.939 32.500 -0.127 0.000 0.719 98 K HN 0.379 nan 8.250 nan 0.000 0.440 99 A N 0.294 122.959 122.820 -0.259 0.000 1.929 99 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 99 A C 0.515 177.681 177.584 -0.695 0.000 1.176 99 A CA 0.825 52.636 52.037 -0.376 0.000 0.628 99 A CB -0.087 18.804 19.000 -0.182 0.000 0.816 99 A HN 0.287 nan 8.150 nan 0.000 0.444 100 F N -0.297 119.492 119.950 -0.267 0.000 2.531 100 F HA 0.303 4.830 4.527 -0.000 0.000 0.333 100 F C -1.630 174.055 175.800 -0.192 0.000 1.292 100 F CA -1.845 56.022 58.000 -0.222 0.000 1.184 100 F CB 1.450 40.246 39.000 -0.341 0.000 1.426 100 F HN 0.091 nan 8.300 nan 0.000 0.559 101 P HA -0.139 nan 4.420 nan 0.000 0.222 101 P C 0.204 177.467 177.300 -0.061 0.000 1.147 101 P CA 1.450 64.504 63.100 -0.077 0.000 0.790 101 P CB 0.452 32.101 31.700 -0.085 0.000 0.780 102 D N -0.770 119.618 120.400 -0.020 0.000 2.462 102 D HA 0.298 4.938 4.640 -0.000 0.000 0.221 102 D C 0.678 176.958 176.300 -0.033 0.000 1.173 102 D CA -0.065 53.916 54.000 -0.032 0.000 0.831 102 D CB 0.754 41.555 40.800 0.002 0.000 1.001 102 D HN 0.146 nan 8.370 nan 0.000 0.499 103 A N 0.063 122.875 122.820 -0.013 0.000 2.299 103 A HA 0.556 4.876 4.320 -0.000 0.000 0.332 103 A C -0.902 176.603 177.584 -0.132 0.000 1.131 103 A CA -0.520 51.514 52.037 -0.005 0.000 0.844 103 A CB 0.904 19.977 19.000 0.122 0.000 1.251 103 A HN -0.007 nan 8.150 nan 0.000 0.486 104 Y N 0.006 120.190 120.300 -0.192 0.000 2.319 104 Y HA 0.445 4.995 4.550 -0.000 0.000 0.328 104 Y C 0.172 176.016 175.900 -0.093 0.000 1.133 104 Y CA 0.418 58.382 58.100 -0.228 0.000 1.265 104 Y CB 1.381 39.617 38.460 -0.374 0.000 1.218 104 Y HN 0.322 nan 8.280 nan 0.000 0.508 105 V N 4.934 124.930 119.914 0.137 0.000 2.638 105 V HA 0.587 4.707 4.120 -0.000 0.000 0.306 105 V C -0.733 175.458 176.094 0.161 0.000 1.052 105 V CA -1.158 61.259 62.300 0.195 0.000 0.885 105 V CB 1.947 33.772 31.823 0.003 0.000 0.999 105 V HN 0.778 nan 8.190 nan 0.000 0.424 106 R N 3.729 124.342 120.500 0.190 0.000 2.750 106 R HA 0.859 5.199 4.340 -0.000 0.000 0.281 106 R C -1.708 174.497 176.300 -0.158 0.000 0.972 106 R CA -0.885 55.182 56.100 -0.054 0.000 0.912 106 R CB 2.288 32.492 30.300 -0.161 0.000 1.187 106 R HN 0.530 nan 8.270 nan 0.000 0.464 107 L N 3.296 124.294 121.223 -0.375 0.000 2.295 107 L HA 0.568 4.908 4.340 -0.000 0.000 0.285 107 L C -0.605 175.989 176.870 -0.460 0.000 1.035 107 L CA -0.429 54.163 54.840 -0.413 0.000 0.806 107 L CB 1.738 43.463 42.059 -0.557 0.000 1.214 107 L HN 0.687 nan 8.230 nan 0.000 0.426 108 V N 1.992 121.694 119.914 -0.354 0.000 3.158 108 V HA 1.079 5.199 4.120 -0.000 0.000 0.311 108 V C -0.707 175.118 176.094 -0.448 0.000 1.181 108 V CA -0.248 61.801 62.300 -0.418 0.000 1.054 108 V CB 1.378 32.900 31.823 -0.502 0.000 1.085 108 V HN 1.213 nan 8.190 nan 0.000 0.446 109 A N 0.873 123.369 122.820 -0.541 0.000 2.520 109 A HA 0.908 5.228 4.320 -0.000 0.000 0.298 109 A C -1.533 175.705 177.584 -0.576 0.000 1.051 109 A CA -0.412 51.364 52.037 -0.435 0.000 0.690 109 A CB 1.439 20.364 19.000 -0.124 0.000 1.281 109 A HN 0.853 nan 8.150 nan 0.000 0.402 110 F N 0.964 120.876 119.950 -0.064 0.000 2.470 110 F HA 0.548 5.075 4.527 -0.000 0.000 0.329 110 F C 0.286 176.061 175.800 -0.043 0.000 1.072 110 F CA -0.587 57.370 58.000 -0.072 0.000 0.989 110 F CB 1.818 40.820 39.000 0.003 0.000 1.193 110 F HN 0.545 nan 8.300 nan 0.000 0.481 111 D N 1.758 122.233 120.400 0.125 0.000 2.425 111 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 111 D C 0.215 176.612 176.300 0.162 0.000 1.080 111 D CA -0.302 53.775 54.000 0.128 0.000 0.836 111 D CB 0.948 41.717 40.800 -0.051 0.000 1.125 111 D HN 0.658 nan 8.370 nan 0.000 0.525 112 N N 3.227 122.042 118.700 0.191 0.000 2.467 112 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 112 N C 0.736 176.301 175.510 0.092 0.000 1.106 112 N CA 0.427 53.555 53.050 0.130 0.000 0.892 112 N CB 0.332 38.900 38.487 0.134 0.000 0.969 112 N HN 0.373 nan 8.380 nan 0.000 0.454 113 Q N 1.181 121.045 119.800 0.107 0.000 2.061 113 Q HA 0.120 4.460 4.340 -0.000 0.000 0.195 113 Q C 1.341 177.378 176.000 0.061 0.000 0.967 113 Q CA 1.051 56.903 55.803 0.081 0.000 0.829 113 Q CB -0.039 28.758 28.738 0.099 0.000 0.900 113 Q HN 0.494 nan 8.270 nan 0.000 0.450 114 K N 0.880 121.319 120.400 0.064 0.000 2.426 114 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 114 K C 0.027 176.645 176.600 0.031 0.000 1.028 114 K CA -0.126 56.185 56.287 0.040 0.000 1.047 114 K CB 0.264 32.782 32.500 0.030 0.000 0.821 114 K HN 0.209 nan 8.250 nan 0.000 0.513 115 Q N 1.256 121.082 119.800 0.043 0.000 2.443 115 Q HA -0.201 4.139 4.340 -0.000 0.000 0.362 115 Q C -1.568 174.452 176.000 0.033 0.000 1.423 115 Q CA 0.153 55.977 55.803 0.034 0.000 1.037 115 Q CB -0.842 27.904 28.738 0.013 0.000 1.208 115 Q HN 0.124 nan 8.270 nan 0.000 0.334 116 V N 1.619 121.568 119.914 0.059 0.000 3.177 116 V HA 0.267 4.387 4.120 -0.000 0.000 0.287 116 V C -1.199 174.962 176.094 0.112 0.000 1.465 116 V CA -0.454 61.886 62.300 0.067 0.000 1.020 116 V CB 2.182 34.009 31.823 0.006 0.000 1.152 116 V HN 0.560 nan 8.190 nan 0.000 0.448 117 Q N 2.369 122.254 119.800 0.142 0.000 2.311 117 Q HA 0.266 4.606 4.340 -0.000 0.000 0.272 117 Q C 0.404 176.294 176.000 -0.184 0.000 1.012 117 Q CA 0.340 56.141 55.803 -0.003 0.000 0.891 117 Q CB 0.983 29.683 28.738 -0.064 0.000 1.201 117 Q HN 0.750 nan 8.270 nan 0.000 0.391 118 I N 1.037 121.391 120.570 -0.360 0.000 4.082 118 I HA 0.277 4.447 4.170 -0.000 0.000 0.337 118 I C -0.461 175.414 176.117 -0.403 0.000 1.352 118 I CA -0.227 60.784 61.300 -0.481 0.000 1.097 118 I CB 0.210 37.639 38.000 -0.952 0.000 1.048 118 I HN 0.593 nan 8.210 nan 0.000 0.393 119 M N -0.563 118.854 119.600 -0.305 0.000 2.790 119 M HA 0.895 5.375 4.480 -0.000 0.000 0.272 119 M C -0.653 175.557 176.300 -0.150 0.000 1.168 119 M CA -0.495 54.721 55.300 -0.140 0.000 0.829 119 M CB 1.258 33.880 32.600 0.037 0.000 1.675 119 M HN 0.160 nan 8.290 nan 0.000 0.505 120 G N 0.944 109.718 108.800 -0.043 0.000 2.402 120 G HA2 0.617 4.577 3.960 -0.000 0.000 0.301 120 G HA3 0.617 4.577 3.960 -0.000 0.000 0.301 120 G C -2.009 172.925 174.900 0.057 0.000 1.615 120 G CA -0.411 44.610 45.100 -0.132 0.000 0.889 120 G HN 1.989 nan 8.290 nan 0.000 0.647 121 F N -0.520 119.415 119.950 -0.024 0.000 2.719 121 F HA 0.773 5.300 4.527 -0.000 0.000 0.309 121 F C -1.264 174.547 175.800 0.018 0.000 1.138 121 F CA -1.593 56.434 58.000 0.045 0.000 0.943 121 F CB 1.168 40.311 39.000 0.237 0.000 1.304 121 F HN 0.591 nan 8.300 nan 0.000 0.445 122 L N 2.347 123.686 121.223 0.193 0.000 2.416 122 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 122 L C 0.619 177.535 176.870 0.077 0.000 1.161 122 L CA 0.148 54.985 54.840 -0.005 0.000 0.845 122 L CB 1.600 43.541 42.059 -0.198 0.000 1.119 122 L HN 0.799 nan 8.230 nan 0.000 0.464 123 V N 0.760 120.657 119.914 -0.028 0.000 3.604 123 V HA 0.393 4.513 4.120 -0.000 0.000 0.277 123 V C 0.139 176.186 176.094 -0.078 0.000 1.399 123 V CA -0.030 62.267 62.300 -0.005 0.000 1.034 123 V CB -0.289 31.511 31.823 -0.039 0.000 0.824 123 V HN 0.836 nan 8.190 nan 0.000 0.439 124 Q N 1.539 121.259 119.800 -0.132 0.000 2.352 124 Q HA 0.542 4.882 4.340 -0.000 0.000 0.270 124 Q C -1.383 174.420 176.000 -0.329 0.000 1.006 124 Q CA -0.693 54.991 55.803 -0.199 0.000 0.880 124 Q CB 2.723 31.359 28.738 -0.169 0.000 1.392 124 Q HN 0.670 nan 8.270 nan 0.000 0.401 125 R N 3.082 123.315 120.500 -0.443 0.000 2.621 125 R HA 0.633 4.973 4.340 -0.000 0.000 0.284 125 R C -2.790 173.168 176.300 -0.571 0.000 0.998 125 R CA -1.688 53.952 56.100 -0.767 0.000 0.895 125 R CB 1.915 31.803 30.300 -0.687 0.000 1.195 125 R HN 0.362 nan 8.270 nan 0.000 0.450 126 P HA -0.050 nan 4.420 nan 0.000 0.266 126 P C -0.295 176.920 177.300 -0.142 0.000 1.195 126 P CA -0.021 62.901 63.100 -0.297 0.000 0.768 126 P CB 0.839 32.398 31.700 -0.234 0.000 0.838 127 K N 0.959 121.321 120.400 -0.064 0.000 2.360 127 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 127 K C 1.457 178.100 176.600 0.073 0.000 1.046 127 K CA 1.557 57.855 56.287 0.019 0.000 0.945 127 K CB -0.547 31.959 32.500 0.009 0.000 0.750 127 K HN 0.379 nan 8.250 nan 0.000 0.464 128 S N 0.364 116.096 115.700 0.053 0.000 2.527 128 S HA 0.179 4.649 4.470 -0.000 0.000 0.222 128 S C 1.018 175.703 174.600 0.142 0.000 0.985 128 S CA -0.182 58.066 58.200 0.081 0.000 0.921 128 S CB -0.133 63.102 63.200 0.059 0.000 0.772 128 S HN 0.401 nan 8.310 nan 0.000 0.529 129 A N 2.122 125.063 122.820 0.201 0.000 2.524 129 A HA 0.457 4.777 4.320 -0.000 0.000 0.250 129 A C 0.860 178.684 177.584 0.400 0.000 1.078 129 A CA -0.377 51.870 52.037 0.349 0.000 0.761 129 A CB 0.135 19.381 19.000 0.409 0.000 1.012 129 A HN 0.359 nan 8.150 nan 0.000 0.500 130 R N 1.798 122.455 120.500 0.261 0.000 2.659 130 R HA 0.091 4.431 4.340 -0.000 0.000 0.418 130 R C -0.746 175.583 176.300 0.048 0.000 1.076 130 R CA 0.177 56.316 56.100 0.064 0.000 1.093 130 R CB 0.459 30.774 30.300 0.024 0.000 1.400 130 R HN 0.878 nan 8.270 nan 0.000 0.583 131 D N -0.492 120.051 120.400 0.239 0.000 2.501 131 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 131 D C 0.366 176.830 176.300 0.274 0.000 1.198 131 D CA -0.365 53.753 54.000 0.196 0.000 0.830 131 D CB 0.079 41.008 40.800 0.215 0.000 1.014 131 D HN 0.171 nan 8.370 nan 0.000 0.496 132 W N -0.322 121.024 121.300 0.076 0.000 3.029 132 W HA 0.661 5.321 4.660 -0.000 0.000 0.339 132 W C -0.984 175.539 176.519 0.006 0.000 1.198 132 W CA -0.928 56.456 57.345 0.064 0.000 1.148 132 W CB 0.438 29.984 29.460 0.143 0.000 1.451 132 W HN -0.360 nan 8.180 nan 0.000 0.564 133 Q N 2.054 121.864 119.800 0.018 0.000 2.377 133 Q HA 0.456 4.796 4.340 -0.000 0.000 0.271 133 Q C -2.209 173.784 176.000 -0.012 0.000 1.077 133 Q CA -1.952 53.733 55.803 -0.196 0.000 0.820 133 Q CB 2.578 31.199 28.738 -0.196 0.000 1.347 133 Q HN 0.179 nan 8.270 nan 0.000 0.444 134 P HA 0.084 nan 4.420 nan 0.000 0.274 134 P C 0.108 177.423 177.300 0.025 0.000 1.237 134 P CA 0.086 63.221 63.100 0.058 0.000 0.793 134 P CB 0.770 32.453 31.700 -0.028 0.000 0.977 135 A N 3.246 126.108 122.820 0.070 0.000 1.915 135 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 135 A C 1.711 179.293 177.584 -0.004 0.000 1.198 135 A CA 2.468 54.531 52.037 0.043 0.000 0.647 135 A CB -1.617 17.423 19.000 0.066 0.000 0.825 135 A HN 0.779 nan 8.150 nan 0.000 0.456 136 N N -0.852 117.841 118.700 -0.011 0.000 2.521 136 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 136 N C 0.596 176.062 175.510 -0.072 0.000 1.146 136 N CA 0.921 53.954 53.050 -0.028 0.000 0.893 136 N CB -0.106 38.371 38.487 -0.016 0.000 0.975 136 N HN 0.586 nan 8.380 nan 0.000 0.451 137 K N -0.076 120.254 120.400 -0.116 0.000 2.536 137 K HA 0.270 4.590 4.320 -0.000 0.000 0.203 137 K C 0.892 177.332 176.600 -0.267 0.000 1.063 137 K CA -0.258 55.930 56.287 -0.164 0.000 1.063 137 K CB 0.735 33.139 32.500 -0.160 0.000 0.843 137 K HN 0.055 nan 8.250 nan 0.000 0.521 138 R N 0.778 121.063 120.500 -0.359 0.000 2.189 138 R HA -0.005 4.334 4.340 -0.000 0.000 0.218 138 R C 0.721 176.465 176.300 -0.926 0.000 1.074 138 R CA 0.745 56.401 56.100 -0.740 0.000 0.991 138 R CB 0.233 29.983 30.300 -0.918 0.000 0.883 138 R HN 0.054 nan 8.270 nan 0.000 0.457 139 S N -0.642 114.780 115.700 -0.462 0.000 2.548 139 S HA 0.603 5.073 4.470 -0.000 0.000 0.286 139 S C -0.250 174.280 174.600 -0.116 0.000 1.098 139 S CA -0.986 57.080 58.200 -0.222 0.000 0.930 139 S CB 2.164 65.382 63.200 0.031 0.000 1.070 139 S HN -0.018 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.875 119.914 -0.066 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 140 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556