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 3ko2_1_F DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YARLIPRPDY KDIKYQVELA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGTLRKDR GDGIADYTIW GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.707 174.700 0.011 0.000 1.109 6 T CA 0.000 62.106 62.100 0.011 0.000 1.349 6 T CB 0.000 68.869 68.868 0.001 0.000 0.612 7 L N 2.890 124.128 121.223 0.026 0.000 2.282 7 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 7 L C 0.460 177.350 176.870 0.033 0.000 1.033 7 L CA -0.868 53.990 54.840 0.030 0.000 0.807 7 L CB 1.513 43.604 42.059 0.053 0.000 1.209 7 L HN 0.233 nan 8.230 nan 0.000 0.423 8 Q N 3.772 123.580 119.800 0.013 0.000 2.417 8 Q HA 0.130 4.470 4.340 -0.000 0.000 0.241 8 Q C -1.600 174.404 176.000 0.005 0.000 1.008 8 Q CA -1.512 54.296 55.803 0.008 0.000 0.901 8 Q CB 1.025 29.754 28.738 -0.015 0.000 1.259 8 Q HN 0.364 nan 8.270 nan 0.000 0.489 9 P HA -0.147 nan 4.420 nan 0.000 0.216 9 P C 1.216 178.391 177.300 -0.208 0.000 1.150 9 P CA 1.760 64.857 63.100 -0.004 0.000 0.837 9 P CB 0.084 31.827 31.700 0.072 0.000 0.786 10 T N -3.688 110.792 114.554 -0.124 0.000 3.023 10 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 10 T C 1.629 176.270 174.700 -0.098 0.000 1.093 10 T CA 0.694 62.716 62.100 -0.131 0.000 1.129 10 T CB -0.646 68.181 68.868 -0.068 0.000 0.899 10 T HN 0.180 nan 8.240 nan 0.000 0.491 11 E N 1.330 121.486 120.200 -0.073 0.000 2.112 11 E HA 0.147 4.497 4.350 -0.000 0.000 0.190 11 E C 2.473 179.081 176.600 0.012 0.000 0.979 11 E CA 0.840 57.225 56.400 -0.026 0.000 0.814 11 E CB -0.176 29.509 29.700 -0.024 0.000 0.762 11 E HN 0.668 nan 8.360 nan 0.000 0.460 12 A N 1.193 123.985 122.820 -0.046 0.000 1.975 12 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 12 A C 2.310 179.822 177.584 -0.121 0.000 1.170 12 A CA 1.075 53.112 52.037 0.001 0.000 0.656 12 A CB -0.275 18.794 19.000 0.116 0.000 0.821 12 A HN 0.254 nan 8.150 nan 0.000 0.449 13 A N -1.174 121.376 122.820 -0.449 0.000 1.902 13 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 13 A C 2.108 179.662 177.584 -0.050 0.000 1.181 13 A CA 1.624 53.401 52.037 -0.433 0.000 0.623 13 A CB -0.777 17.916 19.000 -0.511 0.000 0.818 13 A HN 0.713 nan 8.150 nan 0.000 0.443 14 Y N 0.410 120.657 120.300 -0.088 0.000 2.133 14 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 14 Y C 2.030 177.989 175.900 0.099 0.000 1.134 14 Y CA 1.883 59.983 58.100 -0.000 0.000 1.133 14 Y CB -0.218 38.220 38.460 -0.037 0.000 0.987 14 Y HN 0.244 nan 8.280 nan 0.000 0.502 15 I N 0.334 121.023 120.570 0.199 0.000 2.264 15 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 15 I C 2.646 178.919 176.117 0.260 0.000 1.111 15 I CA 1.163 62.610 61.300 0.245 0.000 1.382 15 I CB -0.745 37.417 38.000 0.271 0.000 1.060 15 I HN 0.371 nan 8.210 nan 0.000 0.418 16 A N 0.997 123.920 122.820 0.173 0.000 1.877 16 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 16 A C 2.455 180.092 177.584 0.087 0.000 1.186 16 A CA 1.892 54.018 52.037 0.148 0.000 0.620 16 A CB -1.398 17.712 19.000 0.183 0.000 0.822 16 A HN 0.449 nan 8.150 nan 0.000 0.443 17 G N -1.910 106.911 108.800 0.036 0.000 2.443 17 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.219 17 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.219 17 G C 1.393 176.279 174.900 -0.023 0.000 1.131 17 G CA 1.083 46.176 45.100 -0.012 0.000 0.775 17 G HN 0.451 nan 8.290 nan 0.000 0.547 18 F N 0.481 120.305 119.950 -0.210 0.000 2.234 18 F HA 0.207 4.734 4.527 -0.000 0.000 0.296 18 F C 2.200 178.044 175.800 0.073 0.000 1.089 18 F CA 0.432 58.345 58.000 -0.146 0.000 1.343 18 F CB -0.137 38.709 39.000 -0.258 0.000 1.040 18 F HN 0.088 nan 8.300 nan 0.000 0.498 19 L N 0.488 121.824 121.223 0.190 0.000 2.046 19 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 19 L C 1.886 178.664 176.870 -0.154 0.000 1.077 19 L CA 1.948 56.758 54.840 -0.049 0.000 0.747 19 L CB -1.093 40.943 42.059 -0.039 0.000 0.896 19 L HN -0.003 nan 8.230 nan 0.000 0.432 20 D N -0.611 119.738 120.400 -0.084 0.000 2.178 20 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 20 D C 1.997 178.223 176.300 -0.123 0.000 0.980 20 D CA 1.344 55.292 54.000 -0.087 0.000 0.842 20 D CB -0.206 40.568 40.800 -0.043 0.000 0.948 20 D HN 0.523 nan 8.370 nan 0.000 0.472 21 G N -0.257 108.440 108.800 -0.172 0.000 2.439 21 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.212 21 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.212 21 G C 1.030 175.782 174.900 -0.246 0.000 1.199 21 G CA 0.308 45.293 45.100 -0.193 0.000 0.807 21 G HN 0.077 nan 8.290 nan 0.000 0.537 22 D N 0.080 120.230 120.400 -0.416 0.000 2.479 22 D HA 0.270 4.910 4.640 -0.000 0.000 0.218 22 D C 1.030 177.166 176.300 -0.274 0.000 1.177 22 D CA 0.032 53.817 54.000 -0.359 0.000 0.830 22 D CB 0.957 41.453 40.800 -0.507 0.000 1.014 22 D HN 0.277 nan 8.370 nan 0.000 0.503 23 G N -0.524 108.102 108.800 -0.291 0.000 2.705 23 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 23 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 23 G C -0.886 173.883 174.900 -0.217 0.000 1.315 23 G CA -0.476 44.433 45.100 -0.318 0.000 1.045 23 G HN -0.001 nan 8.290 nan 0.000 0.517 24 S N -1.245 114.331 115.700 -0.207 0.000 2.543 24 S HA 0.571 5.041 4.470 -0.000 0.000 0.271 24 S C -1.304 173.274 174.600 -0.036 0.000 1.148 24 S CA -0.658 57.499 58.200 -0.071 0.000 0.914 24 S CB 0.952 64.155 63.200 0.005 0.000 1.096 24 S HN 0.462 nan 8.310 nan 0.000 0.471 25 I N 5.963 126.519 120.570 -0.022 0.000 2.382 25 I HA 0.494 4.663 4.170 -0.000 0.000 0.285 25 I C -0.942 175.174 176.117 -0.002 0.000 1.007 25 I CA -0.720 60.531 61.300 -0.082 0.000 1.142 25 I CB 1.069 39.003 38.000 -0.109 0.000 1.289 25 I HN 0.754 nan 8.210 nan 0.000 0.453 26 Y N 4.757 124.967 120.300 -0.150 0.000 2.615 26 Y HA 0.947 5.496 4.550 -0.000 0.000 0.341 26 Y C -0.980 174.816 175.900 -0.173 0.000 1.089 26 Y CA -1.244 56.767 58.100 -0.147 0.000 1.049 26 Y CB 1.470 39.845 38.460 -0.142 0.000 1.296 26 Y HN 0.482 nan 8.280 nan 0.000 0.470 27 A N 1.872 124.687 122.820 -0.008 0.000 2.515 27 A HA 0.996 5.315 4.320 -0.000 0.000 0.296 27 A C -1.100 176.480 177.584 -0.007 0.000 1.094 27 A CA -0.960 51.014 52.037 -0.105 0.000 0.718 27 A CB 2.080 20.985 19.000 -0.157 0.000 1.307 27 A HN 1.144 nan 8.150 nan 0.000 0.408 28 R N -0.199 120.271 120.500 -0.050 0.000 2.733 28 R HA 0.728 5.067 4.340 -0.000 0.000 0.272 28 R C -2.102 174.180 176.300 -0.031 0.000 1.029 28 R CA -0.872 55.213 56.100 -0.025 0.000 0.888 28 R CB 0.821 31.126 30.300 0.008 0.000 1.251 28 R HN 0.434 nan 8.270 nan 0.000 0.464 29 L N 2.144 123.370 121.223 0.005 0.000 2.280 29 L HA 0.512 4.851 4.340 -0.000 0.000 0.287 29 L C -0.504 176.447 176.870 0.136 0.000 1.023 29 L CA -0.762 54.122 54.840 0.073 0.000 0.819 29 L CB 1.412 43.488 42.059 0.029 0.000 1.212 29 L HN 0.456 nan 8.230 nan 0.000 0.420 30 I N 5.424 126.074 120.570 0.134 0.000 2.325 30 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 30 I C -2.113 174.056 176.117 0.087 0.000 1.019 30 I CA -1.914 59.445 61.300 0.098 0.000 1.302 30 I CB 1.315 39.348 38.000 0.055 0.000 1.401 30 I HN 0.286 nan 8.210 nan 0.000 0.485 31 P HA 0.229 nan 4.420 nan 0.000 0.282 31 P C -1.021 176.135 177.300 -0.240 0.000 1.262 31 P CA -0.404 62.579 63.100 -0.195 0.000 0.773 31 P CB 0.556 32.202 31.700 -0.090 0.000 0.879 32 R N 5.126 125.379 120.500 -0.411 0.000 2.412 32 R HA 0.259 4.599 4.340 -0.000 0.000 0.304 32 R C -2.250 173.924 176.300 -0.210 0.000 1.066 32 R CA -1.834 54.077 56.100 -0.315 0.000 0.923 32 R CB 1.298 31.234 30.300 -0.606 0.000 1.156 32 R HN 0.281 nan 8.270 nan 0.000 0.513 33 P HA -0.143 nan 4.420 nan 0.000 0.219 33 P C 0.257 177.568 177.300 0.019 0.000 1.146 33 P CA 1.221 64.288 63.100 -0.054 0.000 0.808 33 P CB 0.262 31.945 31.700 -0.029 0.000 0.779 34 D N -3.486 116.969 120.400 0.092 0.000 2.325 34 D HA -0.041 4.599 4.640 -0.000 0.000 0.225 34 D C 0.244 176.649 176.300 0.176 0.000 1.096 34 D CA -0.380 53.688 54.000 0.113 0.000 0.844 34 D CB -1.040 39.817 40.800 0.094 0.000 0.925 34 D HN 0.185 nan 8.370 nan 0.000 0.513 35 Y N 1.377 121.653 120.300 -0.040 0.000 2.299 35 Y HA 0.069 4.619 4.550 -0.000 0.000 0.335 35 Y C 2.104 177.979 175.900 -0.042 0.000 1.287 35 Y CA -0.752 57.328 58.100 -0.034 0.000 1.424 35 Y CB 1.074 39.510 38.460 -0.039 0.000 1.326 35 Y HN -0.175 nan 8.280 nan 0.000 0.567 36 K N -0.254 120.150 120.400 0.007 0.000 1.974 36 K HA -0.135 4.185 4.320 -0.000 0.000 0.211 36 K C 0.775 177.366 176.600 -0.015 0.000 1.039 36 K CA 1.983 58.254 56.287 -0.028 0.000 0.947 36 K CB -0.185 32.272 32.500 -0.072 0.000 0.735 36 K HN 0.617 nan 8.250 nan 0.000 0.441 37 D N 0.071 120.459 120.400 -0.021 0.000 3.012 37 D HA 0.148 4.788 4.640 -0.000 0.000 0.284 37 D C 0.085 176.338 176.300 -0.078 0.000 1.259 37 D CA 0.033 53.992 54.000 -0.069 0.000 1.036 37 D CB 0.351 41.093 40.800 -0.096 0.000 1.167 37 D HN 0.218 nan 8.370 nan 0.000 0.429 38 I N 1.838 122.372 120.570 -0.060 0.000 2.297 38 I HA 0.204 4.373 4.170 -0.000 0.000 0.291 38 I C 0.244 176.396 176.117 0.058 0.000 1.033 38 I CA -0.249 61.015 61.300 -0.060 0.000 1.253 38 I CB 1.281 39.114 38.000 -0.277 0.000 1.396 38 I HN -0.090 nan 8.210 nan 0.000 0.476 39 K N 6.601 126.999 120.400 -0.004 0.000 3.277 39 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 39 K C -1.319 174.899 176.600 -0.637 0.000 1.182 39 K CA 0.117 56.259 56.287 -0.241 0.000 1.219 39 K CB -0.178 32.153 32.500 -0.282 0.000 1.373 39 K HN 0.421 nan 8.250 nan 0.000 0.392 40 Y N -0.548 119.634 120.300 -0.196 0.000 2.544 40 Y HA 0.198 4.748 4.550 -0.000 0.000 0.342 40 Y C -0.474 175.423 175.900 -0.006 0.000 1.062 40 Y CA -1.107 56.933 58.100 -0.101 0.000 1.023 40 Y CB 1.974 40.494 38.460 0.101 0.000 1.308 40 Y HN 0.019 nan 8.280 nan 0.000 0.457 41 Q N 2.161 122.062 119.800 0.169 0.000 2.340 41 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 41 Q C -1.749 174.379 176.000 0.213 0.000 1.031 41 Q CA -0.868 55.093 55.803 0.263 0.000 0.804 41 Q CB 2.126 30.956 28.738 0.153 0.000 1.286 41 Q HN 0.642 nan 8.270 nan 0.000 0.448 42 V N 3.767 123.793 119.914 0.186 0.000 2.439 42 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 42 V C 0.083 176.059 176.094 -0.197 0.000 1.040 42 V CA -0.025 62.230 62.300 -0.076 0.000 1.002 42 V CB 0.764 32.435 31.823 -0.252 0.000 1.000 42 V HN 0.703 nan 8.190 nan 0.000 0.477 43 E N 6.063 126.159 120.200 -0.173 0.000 2.174 43 E HA 0.586 4.936 4.350 -0.000 0.000 0.282 43 E C -1.190 175.205 176.600 -0.342 0.000 0.992 43 E CA -0.294 55.953 56.400 -0.255 0.000 0.803 43 E CB 1.050 30.584 29.700 -0.275 0.000 1.090 43 E HN 0.605 nan 8.360 nan 0.000 0.396 44 L N 3.434 124.423 121.223 -0.390 0.000 2.385 44 L HA 0.937 5.277 4.340 -0.000 0.000 0.273 44 L C -0.635 175.925 176.870 -0.517 0.000 0.990 44 L CA -0.992 53.594 54.840 -0.423 0.000 0.821 44 L CB 1.829 43.698 42.059 -0.317 0.000 1.279 44 L HN 0.710 nan 8.230 nan 0.000 0.412 45 A N 3.763 126.148 122.820 -0.725 0.000 2.605 45 A HA 0.818 5.138 4.320 -0.000 0.000 0.294 45 A C -1.286 175.891 177.584 -0.679 0.000 1.062 45 A CA -0.525 51.085 52.037 -0.712 0.000 0.682 45 A CB 1.860 20.309 19.000 -0.918 0.000 1.278 45 A HN 0.738 nan 8.150 nan 0.000 0.410 46 I N -0.400 119.947 120.570 -0.371 0.000 2.509 46 I HA 0.856 5.026 4.170 -0.000 0.000 0.293 46 I C -0.208 175.769 176.117 -0.232 0.000 1.020 46 I CA -0.453 60.666 61.300 -0.300 0.000 1.088 46 I CB 2.232 40.074 38.000 -0.263 0.000 1.267 46 I HN 0.686 nan 8.210 nan 0.000 0.430 47 S N 4.427 120.009 115.700 -0.197 0.000 2.600 47 S HA 0.766 5.236 4.470 -0.000 0.000 0.300 47 S C -1.053 173.365 174.600 -0.303 0.000 1.087 47 S CA -0.645 57.494 58.200 -0.101 0.000 0.965 47 S CB 1.722 64.999 63.200 0.128 0.000 1.089 47 S HN 0.553 nan 8.310 nan 0.000 0.496 48 F N 0.365 120.366 119.950 0.085 0.000 2.507 48 F HA 0.658 5.185 4.527 -0.000 0.000 0.325 48 F C -0.586 175.306 175.800 0.154 0.000 1.116 48 F CA -0.835 57.252 58.000 0.144 0.000 0.930 48 F CB 1.632 40.828 39.000 0.326 0.000 1.146 48 F HN 0.410 nan 8.300 nan 0.000 0.447 49 I N 2.785 123.496 120.570 0.235 0.000 2.465 49 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 49 I C -0.606 175.616 176.117 0.175 0.000 1.014 49 I CA -0.470 60.937 61.300 0.179 0.000 1.093 49 I CB 1.950 40.000 38.000 0.084 0.000 1.267 49 I HN 0.510 nan 8.210 nan 0.000 0.431 50 Q N 3.379 123.299 119.800 0.201 0.000 2.522 50 Q HA 0.477 4.817 4.340 -0.000 0.000 0.285 50 Q C -0.961 175.142 176.000 0.172 0.000 0.982 50 Q CA -0.877 55.042 55.803 0.194 0.000 0.805 50 Q CB 1.919 30.822 28.738 0.274 0.000 1.457 50 Q HN 0.516 nan 8.270 nan 0.000 0.394 51 R N 1.993 122.578 120.500 0.142 0.000 2.537 51 R HA 0.049 4.389 4.340 -0.000 0.000 0.280 51 R C 1.111 177.501 176.300 0.150 0.000 1.058 51 R CA -0.018 56.155 56.100 0.121 0.000 1.057 51 R CB 0.610 30.964 30.300 0.091 0.000 0.973 51 R HN 0.682 nan 8.270 nan 0.000 0.438 52 K N 3.673 124.149 120.400 0.126 0.000 2.189 52 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 52 K C 0.547 177.235 176.600 0.147 0.000 1.046 52 K CA 2.625 58.988 56.287 0.127 0.000 0.928 52 K CB -0.186 32.349 32.500 0.059 0.000 0.720 52 K HN 0.832 nan 8.250 nan 0.000 0.458 53 D N -0.431 120.046 120.400 0.129 0.000 2.277 53 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 53 D C 0.890 177.307 176.300 0.194 0.000 0.962 53 D CA 0.816 54.894 54.000 0.131 0.000 0.865 53 D CB -0.070 40.788 40.800 0.096 0.000 0.939 53 D HN 0.205 nan 8.370 nan 0.000 0.510 54 K N -0.768 119.771 120.400 0.231 0.000 2.520 54 K HA 0.132 4.452 4.320 -0.000 0.000 0.205 54 K C 0.466 177.280 176.600 0.356 0.000 1.035 54 K CA -0.416 56.062 56.287 0.319 0.000 1.188 54 K CB -0.199 32.437 32.500 0.227 0.000 0.894 54 K HN 0.059 nan 8.250 nan 0.000 0.497 55 F N 2.678 122.712 119.950 0.139 0.000 2.091 55 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 55 F C -1.147 174.676 175.800 0.040 0.000 1.103 55 F CA 1.223 59.274 58.000 0.085 0.000 1.228 55 F CB -0.647 38.373 39.000 0.035 0.000 0.984 55 F HN 0.069 nan 8.300 nan 0.000 0.477 56 P HA -0.246 nan 4.420 nan 0.000 0.216 56 P C 1.277 178.401 177.300 -0.293 0.000 1.154 56 P CA 2.063 65.065 63.100 -0.163 0.000 0.865 56 P CB -0.402 31.164 31.700 -0.223 0.000 0.789 57 Y N -1.147 119.064 120.300 -0.147 0.000 2.274 57 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 57 Y C 2.309 178.046 175.900 -0.271 0.000 1.145 57 Y CA 0.820 58.807 58.100 -0.188 0.000 1.203 57 Y CB -1.079 37.296 38.460 -0.141 0.000 0.984 57 Y HN -0.096 nan 8.280 nan 0.000 0.533 58 L N -0.567 120.552 121.223 -0.172 0.000 2.217 58 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 58 L C 2.210 178.782 176.870 -0.497 0.000 1.107 58 L CA 1.105 55.761 54.840 -0.305 0.000 0.783 58 L CB -0.482 41.405 42.059 -0.287 0.000 0.919 58 L HN 0.294 nan 8.230 nan 0.000 0.442 59 Q N -0.225 119.240 119.800 -0.559 0.000 2.230 59 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 59 Q C 1.543 177.401 176.000 -0.237 0.000 0.963 59 Q CA 0.975 56.519 55.803 -0.432 0.000 0.866 59 Q CB 0.116 28.637 28.738 -0.363 0.000 0.931 59 Q HN 0.474 nan 8.270 nan 0.000 0.452 60 D N 0.567 120.824 120.400 -0.238 0.000 2.117 60 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 60 D C 1.805 178.001 176.300 -0.172 0.000 0.982 60 D CA 0.889 54.778 54.000 -0.184 0.000 0.828 60 D CB 0.039 40.727 40.800 -0.187 0.000 0.967 60 D HN 0.221 nan 8.370 nan 0.000 0.464 61 I N 0.256 120.697 120.570 -0.215 0.000 2.315 61 I HA -0.236 3.933 4.170 -0.000 0.000 0.248 61 I C 2.346 178.369 176.117 -0.157 0.000 1.117 61 I CA 0.693 61.879 61.300 -0.190 0.000 1.404 61 I CB -1.112 36.699 38.000 -0.315 0.000 1.071 61 I HN 0.020 nan 8.210 nan 0.000 0.419 62 Y N 2.796 122.806 120.300 -0.482 0.000 2.081 62 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 62 Y C 2.312 178.085 175.900 -0.212 0.000 1.163 62 Y CA 2.050 59.833 58.100 -0.529 0.000 1.135 62 Y CB -0.371 37.675 38.460 -0.690 0.000 0.970 62 Y HN 0.198 nan 8.280 nan 0.000 0.498 63 D N -0.227 120.051 120.400 -0.204 0.000 2.117 63 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 63 D C 2.100 178.296 176.300 -0.173 0.000 0.982 63 D CA 1.548 55.418 54.000 -0.216 0.000 0.828 63 D CB -0.423 40.321 40.800 -0.093 0.000 0.967 63 D HN 0.575 nan 8.370 nan 0.000 0.464 64 Q N -0.150 119.575 119.800 -0.124 0.000 2.226 64 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 64 Q C 2.198 178.167 176.000 -0.051 0.000 0.975 64 Q CA 0.557 56.313 55.803 -0.078 0.000 0.866 64 Q CB 0.105 28.805 28.738 -0.062 0.000 0.915 64 Q HN 0.333 nan 8.270 nan 0.000 0.440 65 L N -1.669 119.520 121.223 -0.057 0.000 2.375 65 L HA 0.127 4.467 4.340 -0.000 0.000 0.215 65 L C 1.023 177.863 176.870 -0.051 0.000 1.108 65 L CA 0.587 55.424 54.840 -0.005 0.000 0.830 65 L CB 0.406 42.518 42.059 0.087 0.000 0.959 65 L HN 0.371 nan 8.230 nan 0.000 0.457 66 G N 0.098 108.809 108.800 -0.148 0.000 2.189 66 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.113 66 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.113 66 G C 0.251 174.989 174.900 -0.270 0.000 1.038 66 G CA -0.267 44.744 45.100 -0.149 0.000 0.704 66 G HN 0.184 nan 8.290 nan 0.000 0.490 67 K N -0.968 119.077 120.400 -0.591 0.000 3.077 67 K HA -0.223 4.097 4.320 -0.000 0.000 0.264 67 K C 0.573 176.854 176.600 -0.532 0.000 1.008 67 K CA 1.265 56.867 56.287 -1.143 0.000 0.740 67 K CB -0.787 31.330 32.500 -0.639 0.000 1.273 67 K HN 0.716 nan 8.250 nan 0.000 0.477 68 R N 0.176 120.483 120.500 -0.321 0.000 2.474 68 R HA 0.582 4.922 4.340 -0.000 0.000 0.295 68 R C 0.915 177.222 176.300 0.012 0.000 0.980 68 R CA 0.051 56.004 56.100 -0.245 0.000 0.934 68 R CB 1.686 31.759 30.300 -0.378 0.000 1.101 68 R HN 0.397 nan 8.270 nan 0.000 0.469 69 G N 0.898 109.655 108.800 -0.072 0.000 2.482 69 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 69 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 69 G C -0.984 174.090 174.900 0.291 0.000 1.271 69 G CA -0.629 44.566 45.100 0.158 0.000 0.944 69 G HN 0.582 nan 8.290 nan 0.000 0.568 70 T N 0.252 114.997 114.554 0.319 0.000 2.933 70 T HA 0.648 4.998 4.350 -0.000 0.000 0.305 70 T C -0.397 174.455 174.700 0.253 0.000 1.092 70 T CA -0.541 61.668 62.100 0.182 0.000 1.008 70 T CB 1.816 70.688 68.868 0.007 0.000 1.102 70 T HN 0.690 nan 8.240 nan 0.000 0.469 71 L N 2.669 123.931 121.223 0.064 0.000 2.313 71 L HA 0.622 4.961 4.340 -0.000 0.000 0.283 71 L C 0.100 177.077 176.870 0.180 0.000 1.013 71 L CA -0.740 54.158 54.840 0.097 0.000 0.816 71 L CB 1.442 43.422 42.059 -0.132 0.000 1.236 71 L HN 0.386 nan 8.230 nan 0.000 0.419 72 R N 2.812 123.483 120.500 0.286 0.000 2.388 72 R HA 0.289 4.629 4.340 -0.000 0.000 0.314 72 R C 0.379 176.816 176.300 0.229 0.000 0.959 72 R CA -0.732 55.483 56.100 0.192 0.000 0.851 72 R CB 2.002 32.391 30.300 0.148 0.000 1.168 72 R HN 0.465 nan 8.270 nan 0.000 0.472 73 K N 0.694 121.031 120.400 -0.105 0.000 2.217 73 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 73 K C -0.054 176.460 176.600 -0.144 0.000 1.051 73 K CA 1.086 57.084 56.287 -0.482 0.000 0.952 73 K CB 0.174 32.209 32.500 -0.776 0.000 0.736 73 K HN 0.460 nan 8.250 nan 0.000 0.453 74 D N -0.853 119.517 120.400 -0.050 0.000 2.804 74 D HA 0.133 4.773 4.640 -0.000 0.000 0.209 74 D C 0.247 176.559 176.300 0.020 0.000 1.314 74 D CA -0.259 53.737 54.000 -0.006 0.000 0.894 74 D CB 0.952 41.729 40.800 -0.038 0.000 1.615 74 D HN -0.207 nan 8.370 nan 0.000 0.571 75 R N 1.897 122.425 120.500 0.046 0.000 2.115 75 R HA 0.233 4.572 4.340 -0.000 0.000 0.226 75 R C 1.267 177.584 176.300 0.028 0.000 1.100 75 R CA 0.870 56.998 56.100 0.047 0.000 0.980 75 R CB 0.308 30.644 30.300 0.060 0.000 0.875 75 R HN 0.557 nan 8.270 nan 0.000 0.445 76 G N 1.166 109.978 108.800 0.021 0.000 2.370 76 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.174 76 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.174 76 G C -0.156 174.751 174.900 0.013 0.000 1.002 76 G CA 0.125 45.233 45.100 0.012 0.000 0.730 76 G HN 0.420 nan 8.290 nan 0.000 0.497 77 D N -0.238 120.173 120.400 0.019 0.000 2.650 77 D HA 0.419 5.058 4.640 -0.000 0.000 0.265 77 D C 1.415 177.729 176.300 0.023 0.000 1.339 77 D CA 0.117 54.128 54.000 0.019 0.000 0.816 77 D CB -0.175 40.636 40.800 0.019 0.000 1.091 77 D HN 1.416 nan 8.370 nan 0.000 0.483 78 G N 0.646 109.460 108.800 0.023 0.000 2.143 78 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 78 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 78 G C -0.132 174.796 174.900 0.047 0.000 0.991 78 G CA 0.276 45.393 45.100 0.028 0.000 0.689 78 G HN 0.383 nan 8.290 nan 0.000 0.522 79 I N 0.347 120.951 120.570 0.056 0.000 2.603 79 I HA 0.822 4.992 4.170 -0.000 0.000 0.300 79 I C 0.485 176.670 176.117 0.112 0.000 1.017 79 I CA -1.181 60.169 61.300 0.084 0.000 1.098 79 I CB 1.510 39.554 38.000 0.073 0.000 1.279 79 I HN 0.364 nan 8.210 nan 0.000 0.437 80 A N 4.042 126.964 122.820 0.169 0.000 2.356 80 A HA 0.839 5.159 4.320 -0.000 0.000 0.323 80 A C -1.118 176.625 177.584 0.264 0.000 1.119 80 A CA -0.397 51.786 52.037 0.243 0.000 0.790 80 A CB 1.374 20.614 19.000 0.399 0.000 1.273 80 A HN 0.812 nan 8.150 nan 0.000 0.452 81 D N -1.380 119.196 120.400 0.292 0.000 2.596 81 D HA 0.468 5.108 4.640 -0.000 0.000 0.234 81 D C -1.417 175.115 176.300 0.386 0.000 1.181 81 D CA -0.400 53.783 54.000 0.306 0.000 0.856 81 D CB 1.063 42.004 40.800 0.236 0.000 1.498 81 D HN 0.444 nan 8.370 nan 0.000 0.446 82 Y N 0.752 121.218 120.300 0.276 0.000 2.349 82 Y HA 0.562 5.112 4.550 -0.000 0.000 0.324 82 Y C -1.464 174.646 175.900 0.349 0.000 1.005 82 Y CA -0.706 57.560 58.100 0.277 0.000 1.240 82 Y CB 1.500 40.106 38.460 0.244 0.000 1.117 82 Y HN 0.502 nan 8.280 nan 0.000 0.463 83 T N 7.196 121.814 114.554 0.107 0.000 2.855 83 T HA 0.603 4.953 4.350 -0.000 0.000 0.281 83 T C -0.301 174.434 174.700 0.059 0.000 1.007 83 T CA -0.580 61.578 62.100 0.098 0.000 1.009 83 T CB 1.387 70.508 68.868 0.423 0.000 0.983 83 T HN 0.518 nan 8.240 nan 0.000 0.455 84 I N 2.496 123.107 120.570 0.068 0.000 2.464 84 I HA 0.295 4.464 4.170 -0.000 0.000 0.277 84 I C -0.992 175.289 176.117 0.273 0.000 1.040 84 I CA -0.727 60.638 61.300 0.109 0.000 1.153 84 I CB 0.686 38.665 38.000 -0.035 0.000 1.274 84 I HN 0.481 nan 8.210 nan 0.000 0.469 85 W N 4.956 126.274 121.300 0.030 0.000 2.315 85 W HA 0.661 5.321 4.660 -0.000 0.000 0.316 85 W C 0.839 177.428 176.519 0.116 0.000 1.211 85 W CA -0.150 57.220 57.345 0.042 0.000 1.201 85 W CB 0.948 30.445 29.460 0.062 0.000 1.184 85 W HN 0.659 nan 8.180 nan 0.000 0.544 86 G N 0.831 109.742 108.800 0.185 0.000 2.484 86 G HA2 0.029 3.988 3.960 -0.000 0.000 0.685 86 G HA3 0.029 3.988 3.960 -0.000 0.000 0.685 86 G C 0.364 175.271 174.900 0.011 0.000 1.294 86 G CA -0.338 44.823 45.100 0.103 0.000 0.879 86 G HN 0.794 nan 8.290 nan 0.000 0.646 87 S N -1.267 114.411 115.700 -0.036 0.000 2.478 87 S HA 0.066 4.536 4.470 -0.000 0.000 0.222 87 S C 2.059 176.635 174.600 -0.040 0.000 1.008 87 S CA 1.804 59.974 58.200 -0.049 0.000 0.928 87 S CB 0.110 63.275 63.200 -0.058 0.000 0.781 87 S HN 0.975 nan 8.310 nan 0.000 0.518 88 T N 1.707 116.209 114.554 -0.088 0.000 2.857 88 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 88 T C 1.516 176.132 174.700 -0.139 0.000 1.048 88 T CA 1.346 63.360 62.100 -0.143 0.000 1.139 88 T CB -0.357 68.368 68.868 -0.238 0.000 0.874 88 T HN 0.531 nan 8.240 nan 0.000 0.455 89 H N 0.936 120.031 119.070 0.042 0.000 2.372 89 H HA 0.222 4.778 4.556 -0.000 0.000 0.301 89 H C 2.203 177.549 175.328 0.030 0.000 1.065 89 H CA 0.757 56.833 56.048 0.046 0.000 1.364 89 H CB -0.426 29.378 29.762 0.069 0.000 1.406 89 H HN 0.296 nan 8.280 nan 0.000 0.521 90 L N 1.366 122.663 121.223 0.124 0.000 2.465 90 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 90 L C 2.394 179.282 176.870 0.031 0.000 1.145 90 L CA 0.855 55.726 54.840 0.052 0.000 0.834 90 L CB -0.355 41.700 42.059 -0.007 0.000 0.944 90 L HN 0.239 nan 8.230 nan 0.000 0.451 91 S N -0.401 115.316 115.700 0.028 0.000 2.428 91 S HA -0.047 4.422 4.470 -0.000 0.000 0.230 91 S C 1.713 176.334 174.600 0.034 0.000 1.014 91 S CA 0.604 58.816 58.200 0.021 0.000 0.957 91 S CB -0.159 63.047 63.200 0.011 0.000 0.784 91 S HN 0.272 nan 8.310 nan 0.000 0.499 92 I N 1.219 121.820 120.570 0.053 0.000 2.685 92 I HA 0.218 4.388 4.170 -0.000 0.000 0.251 92 I C 2.286 178.445 176.117 0.069 0.000 1.102 92 I CA 0.512 61.847 61.300 0.060 0.000 1.442 92 I CB -0.282 37.761 38.000 0.072 0.000 1.194 92 I HN 0.195 nan 8.210 nan 0.000 0.448 93 I N 0.052 120.673 120.570 0.086 0.000 2.163 93 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 93 I C 2.420 178.586 176.117 0.083 0.000 1.081 93 I CA 1.494 62.850 61.300 0.094 0.000 1.353 93 I CB -0.402 37.664 38.000 0.110 0.000 1.054 93 I HN 0.156 nan 8.210 nan 0.000 0.407 94 L N 0.656 121.914 121.223 0.058 0.000 2.012 94 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 94 L C -0.367 176.529 176.870 0.043 0.000 1.073 94 L CA 1.790 56.655 54.840 0.041 0.000 0.748 94 L CB -1.858 40.208 42.059 0.011 0.000 0.891 94 L HN 0.196 nan 8.230 nan 0.000 0.431 95 P HA -0.118 nan 4.420 nan 0.000 0.228 95 P C 0.595 177.917 177.300 0.037 0.000 1.151 95 P CA 1.144 64.259 63.100 0.026 0.000 0.770 95 P CB 0.001 31.715 31.700 0.024 0.000 0.786 96 D N -1.442 119.002 120.400 0.074 0.000 2.271 96 D HA 0.061 4.700 4.640 -0.000 0.000 0.206 96 D C 1.790 178.204 176.300 0.189 0.000 0.967 96 D CA 0.825 54.898 54.000 0.121 0.000 0.867 96 D CB -0.123 40.755 40.800 0.131 0.000 0.960 96 D HN 0.215 nan 8.370 nan 0.000 0.509 97 L N -0.132 121.186 121.223 0.158 0.000 2.408 97 L HA 0.056 4.396 4.340 -0.000 0.000 0.215 97 L C 2.283 179.232 176.870 0.131 0.000 1.081 97 L CA 0.105 55.069 54.840 0.208 0.000 0.840 97 L CB 0.062 42.219 42.059 0.165 0.000 1.002 97 L HN -0.155 nan 8.230 nan 0.000 0.468 98 V N 0.997 120.937 119.914 0.043 0.000 2.332 98 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 98 V C -0.328 175.725 176.094 -0.068 0.000 1.055 98 V CA 2.009 64.306 62.300 -0.006 0.000 1.038 98 V CB -1.497 30.315 31.823 -0.018 0.000 0.651 98 V HN 0.343 nan 8.190 nan 0.000 0.450 99 P HA -0.097 nan 4.420 nan 0.000 0.228 99 P C 0.738 177.777 177.300 -0.435 0.000 1.151 99 P CA 1.446 64.327 63.100 -0.365 0.000 0.770 99 P CB -0.110 31.244 31.700 -0.576 0.000 0.786 100 Y N -2.377 117.938 120.300 0.026 0.000 2.535 100 Y HA 0.218 4.768 4.550 -0.000 0.000 0.264 100 Y C 1.206 177.120 175.900 0.024 0.000 1.087 100 Y CA -0.677 57.441 58.100 0.030 0.000 1.285 100 Y CB -0.102 38.385 38.460 0.045 0.000 1.200 100 Y HN -0.247 nan 8.280 nan 0.000 0.514 101 L N 1.152 122.460 121.223 0.142 0.000 2.483 101 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 101 L C 1.017 177.914 176.870 0.045 0.000 1.213 101 L CA 0.712 55.599 54.840 0.079 0.000 0.843 101 L CB 0.668 42.754 42.059 0.046 0.000 1.107 101 L HN 0.235 nan 8.230 nan 0.000 0.487 102 R N 1.738 122.256 120.500 0.030 0.000 2.437 102 R HA 0.263 4.603 4.340 -0.000 0.000 0.184 102 R C 1.717 178.016 176.300 -0.000 0.000 0.850 102 R CA 0.030 56.140 56.100 0.016 0.000 1.073 102 R CB 0.120 30.433 30.300 0.021 0.000 1.336 102 R HN 0.525 nan 8.270 nan 0.000 0.640 103 I N 1.325 121.891 120.570 -0.006 0.000 2.235 103 I HA -0.117 4.053 4.170 -0.000 0.000 0.241 103 I C 0.928 177.031 176.117 -0.023 0.000 1.085 103 I CA 1.260 62.549 61.300 -0.017 0.000 1.378 103 I CB 0.011 37.996 38.000 -0.025 0.000 1.076 103 I HN -0.011 nan 8.210 nan 0.000 0.415 104 K N 1.064 121.448 120.400 -0.027 0.000 2.684 104 K HA 0.076 4.396 4.320 -0.000 0.000 0.215 104 K C 1.332 177.917 176.600 -0.027 0.000 1.073 104 K CA -0.108 56.158 56.287 -0.034 0.000 1.197 104 K CB 0.380 32.850 32.500 -0.051 0.000 0.955 104 K HN 0.146 nan 8.250 nan 0.000 0.473 105 K N 1.811 122.201 120.400 -0.018 0.000 2.057 105 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 105 K C 1.383 177.972 176.600 -0.018 0.000 1.050 105 K CA 1.393 57.671 56.287 -0.014 0.000 0.935 105 K CB 0.244 32.737 32.500 -0.011 0.000 0.715 105 K HN 0.044 nan 8.250 nan 0.000 0.439 106 K N 0.194 120.582 120.400 -0.020 0.000 2.097 106 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 106 K C 2.282 178.871 176.600 -0.018 0.000 1.050 106 K CA 1.576 57.852 56.287 -0.019 0.000 0.938 106 K CB -0.009 32.479 32.500 -0.020 0.000 0.718 106 K HN 0.123 nan 8.250 nan 0.000 0.442 107 Q N 0.317 120.100 119.800 -0.027 0.000 2.084 107 Q HA -0.104 4.235 4.340 -0.000 0.000 0.202 107 Q C 2.036 178.009 176.000 -0.045 0.000 0.978 107 Q CA 1.785 57.565 55.803 -0.038 0.000 0.844 107 Q CB -0.256 28.456 28.738 -0.044 0.000 0.898 107 Q HN 0.347 nan 8.270 nan 0.000 0.426 108 A N 0.828 123.624 122.820 -0.040 0.000 1.873 108 A HA -0.207 4.112 4.320 -0.000 0.000 0.215 108 A C 1.891 179.463 177.584 -0.020 0.000 1.186 108 A CA 1.577 53.591 52.037 -0.039 0.000 0.616 108 A CB -0.576 18.408 19.000 -0.027 0.000 0.823 108 A HN 0.299 nan 8.150 nan 0.000 0.442 109 N N -0.411 118.285 118.700 -0.006 0.000 2.084 109 N HA -0.125 4.614 4.740 -0.000 0.000 0.190 109 N C 1.896 177.451 175.510 0.074 0.000 1.030 109 N CA 1.043 54.104 53.050 0.017 0.000 0.849 109 N CB -0.387 38.101 38.487 0.001 0.000 1.012 109 N HN 0.290 nan 8.380 nan 0.000 0.423 110 R N 1.148 121.691 120.500 0.072 0.000 2.083 110 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 110 R C 2.303 178.621 176.300 0.030 0.000 1.137 110 R CA 0.652 56.843 56.100 0.151 0.000 0.951 110 R CB -0.981 29.354 30.300 0.060 0.000 0.851 110 R HN 0.354 nan 8.270 nan 0.000 0.434 111 I N 0.825 121.361 120.570 -0.056 0.000 2.454 111 I HA -0.259 3.910 4.170 -0.000 0.000 0.254 111 I C 2.254 178.303 176.117 -0.113 0.000 1.156 111 I CA 0.577 61.798 61.300 -0.131 0.000 1.433 111 I CB -0.223 37.694 38.000 -0.139 0.000 1.082 111 I HN 0.062 nan 8.210 nan 0.000 0.432 112 L N 1.070 122.271 121.223 -0.037 0.000 2.046 112 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 112 L C 2.748 179.626 176.870 0.013 0.000 1.077 112 L CA 1.974 56.810 54.840 -0.007 0.000 0.747 112 L CB -0.847 41.226 42.059 0.024 0.000 0.896 112 L HN 0.422 nan 8.230 nan 0.000 0.432 113 H N -1.917 117.131 119.070 -0.037 0.000 2.548 113 H HA 0.073 4.629 4.556 -0.000 0.000 0.265 113 H C 2.088 177.401 175.328 -0.025 0.000 0.969 113 H CA 0.722 56.755 56.048 -0.026 0.000 1.155 113 H CB -0.072 29.674 29.762 -0.027 0.000 1.394 113 H HN 0.404 nan 8.280 nan 0.000 0.570 114 I N 1.017 121.253 120.570 -0.556 0.000 2.353 114 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 114 I C 2.385 178.396 176.117 -0.178 0.000 1.119 114 I CA 0.785 61.831 61.300 -0.424 0.000 1.417 114 I CB -0.091 37.688 38.000 -0.367 0.000 1.078 114 I HN 0.156 nan 8.210 nan 0.000 0.421 115 I N 0.983 121.472 120.570 -0.135 0.000 2.335 115 I HA -0.307 3.862 4.170 -0.000 0.000 0.251 115 I C 2.041 178.170 176.117 0.019 0.000 1.129 115 I CA 1.191 62.457 61.300 -0.056 0.000 1.402 115 I CB -0.544 37.426 38.000 -0.051 0.000 1.069 115 I HN 0.359 nan 8.210 nan 0.000 0.424 116 N N 1.117 119.822 118.700 0.008 0.000 2.250 116 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 116 N C 1.793 177.336 175.510 0.055 0.000 1.017 116 N CA 1.218 54.293 53.050 0.043 0.000 0.866 116 N CB -0.044 38.479 38.487 0.061 0.000 0.985 116 N HN 0.410 nan 8.380 nan 0.000 0.429 117 L N -2.585 118.665 121.223 0.044 0.000 2.607 117 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 117 L C 1.981 178.893 176.870 0.069 0.000 1.123 117 L CA 0.181 55.051 54.840 0.049 0.000 0.890 117 L CB -0.562 41.520 42.059 0.040 0.000 1.103 117 L HN -0.151 nan 8.230 nan 0.000 0.468 118 Y N 2.114 122.386 120.300 -0.047 0.000 2.200 118 Y HA 0.031 4.581 4.550 -0.000 0.000 0.290 118 Y C -0.417 175.500 175.900 0.028 0.000 1.137 118 Y CA 1.168 59.250 58.100 -0.029 0.000 1.163 118 Y CB -1.302 37.133 38.460 -0.042 0.000 0.988 118 Y HN 0.196 nan 8.280 nan 0.000 0.518 119 P HA -0.211 nan 4.420 nan 0.000 0.216 119 P C 1.271 178.534 177.300 -0.062 0.000 1.154 119 P CA 2.123 65.212 63.100 -0.019 0.000 0.865 119 P CB 0.016 31.737 31.700 0.035 0.000 0.789 120 Q N -1.965 117.817 119.800 -0.029 0.000 2.373 120 Q HA 0.202 4.542 4.340 -0.000 0.000 0.210 120 Q C 1.931 177.930 176.000 -0.002 0.000 0.913 120 Q CA 0.910 56.706 55.803 -0.011 0.000 0.911 120 Q CB -0.416 28.329 28.738 0.012 0.000 1.040 120 Q HN 0.177 nan 8.270 nan 0.000 0.521 121 A N 0.501 123.316 122.820 -0.009 0.000 2.238 121 A HA -0.040 4.279 4.320 -0.000 0.000 0.208 121 A C 1.878 179.540 177.584 0.131 0.000 1.177 121 A CA 0.226 52.300 52.037 0.061 0.000 0.804 121 A CB -0.050 18.979 19.000 0.047 0.000 0.823 121 A HN 0.250 nan 8.150 nan 0.000 0.482 122 Q N 0.531 120.304 119.800 -0.045 0.000 2.002 122 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 122 Q C 0.885 176.935 176.000 0.084 0.000 0.988 122 Q CA 1.918 57.698 55.803 -0.038 0.000 0.843 122 Q CB -0.197 28.387 28.738 -0.257 0.000 0.908 122 Q HN 0.784 nan 8.270 nan 0.000 0.420 123 K N 0.185 120.598 120.400 0.022 0.000 2.811 123 K HA 0.212 4.531 4.320 -0.000 0.000 0.217 123 K C -0.368 176.244 176.600 0.019 0.000 1.115 123 K CA -0.150 56.140 56.287 0.005 0.000 1.179 123 K CB 0.316 32.806 32.500 -0.017 0.000 0.994 123 K HN -0.101 nan 8.250 nan 0.000 0.464 124 N N 1.214 119.959 118.700 0.075 0.000 2.607 124 N HA 0.226 4.965 4.740 -0.000 0.000 0.271 124 N C -2.397 173.217 175.510 0.172 0.000 1.142 124 N CA -2.113 50.989 53.050 0.086 0.000 0.810 124 N CB 1.829 40.364 38.487 0.080 0.000 1.306 124 N HN -0.151 nan 8.380 nan 0.000 0.536 125 P HA -0.159 nan 4.420 nan 0.000 0.217 125 P C 1.398 178.981 177.300 0.471 0.000 1.151 125 P CA 1.185 64.473 63.100 0.313 0.000 0.849 125 P CB 0.442 32.096 31.700 -0.076 0.000 0.787 126 S N -1.368 114.495 115.700 0.271 0.000 2.368 126 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 126 S C 1.895 176.621 174.600 0.210 0.000 1.029 126 S CA 1.499 59.834 58.200 0.225 0.000 0.988 126 S CB -0.473 62.812 63.200 0.142 0.000 0.838 126 S HN -0.030 nan 8.310 nan 0.000 0.462 127 K N -0.227 120.290 120.400 0.195 0.000 2.116 127 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 127 K C 1.672 178.384 176.600 0.187 0.000 1.052 127 K CA 0.991 57.371 56.287 0.155 0.000 0.952 127 K CB -0.412 32.157 32.500 0.115 0.000 0.729 127 K HN 0.406 nan 8.250 nan 0.000 0.446 128 F N 1.163 121.185 119.950 0.118 0.000 2.120 128 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 128 F C 1.502 177.353 175.800 0.085 0.000 1.095 128 F CA 1.449 59.524 58.000 0.124 0.000 1.249 128 F CB -0.029 39.098 39.000 0.211 0.000 0.995 128 F HN -0.045 nan 8.300 nan 0.000 0.480 129 L N -0.410 120.991 121.223 0.298 0.000 2.083 129 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 129 L C 1.951 178.904 176.870 0.139 0.000 1.083 129 L CA 1.337 56.305 54.840 0.213 0.000 0.752 129 L CB -0.747 41.468 42.059 0.259 0.000 0.899 129 L HN 0.062 nan 8.230 nan 0.000 0.433 130 D N -0.145 120.301 120.400 0.077 0.000 2.219 130 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 130 D C 2.156 178.422 176.300 -0.056 0.000 0.970 130 D CA 0.899 54.893 54.000 -0.010 0.000 0.851 130 D CB 0.096 40.906 40.800 0.016 0.000 0.943 130 D HN 0.260 nan 8.370 nan 0.000 0.488 131 L N 0.000 121.171 121.223 -0.087 0.000 2.131 131 L HA -0.071 4.268 4.340 -0.000 0.000 0.206 131 L C 2.014 178.766 176.870 -0.196 0.000 1.087 131 L CA 0.558 55.299 54.840 -0.165 0.000 0.767 131 L CB 0.187 42.100 42.059 -0.243 0.000 0.917 131 L HN -0.159 nan 8.230 nan 0.000 0.441 132 V N -0.149 119.654 119.914 -0.185 0.000 2.759 132 V HA -0.235 3.884 4.120 -0.000 0.000 0.256 132 V C 2.394 178.444 176.094 -0.073 0.000 1.080 132 V CA 1.453 63.675 62.300 -0.128 0.000 1.101 132 V CB -0.528 31.260 31.823 -0.060 0.000 0.698 132 V HN 0.409 nan 8.190 nan 0.000 0.477 133 K N 0.121 120.458 120.400 -0.104 0.000 2.026 133 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 133 K C 1.985 178.516 176.600 -0.114 0.000 1.048 133 K CA 1.640 57.824 56.287 -0.172 0.000 0.929 133 K CB -0.257 32.070 32.500 -0.289 0.000 0.713 133 K HN 0.421 nan 8.250 nan 0.000 0.439 134 I N 0.577 121.088 120.570 -0.098 0.000 2.315 134 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 134 I C 2.130 178.195 176.117 -0.087 0.000 1.117 134 I CA 0.780 62.037 61.300 -0.071 0.000 1.404 134 I CB -0.365 37.594 38.000 -0.068 0.000 1.071 134 I HN -0.089 nan 8.210 nan 0.000 0.419 135 V N 1.042 120.889 119.914 -0.112 0.000 2.392 135 V HA -0.304 3.815 4.120 -0.000 0.000 0.249 135 V C 2.108 178.159 176.094 -0.072 0.000 1.059 135 V CA 1.997 64.233 62.300 -0.106 0.000 1.051 135 V CB -0.685 31.064 31.823 -0.124 0.000 0.658 135 V HN 0.425 nan 8.190 nan 0.000 0.455 136 D N -0.263 120.099 120.400 -0.063 0.000 2.144 136 D HA -0.136 4.503 4.640 -0.000 0.000 0.200 136 D C 1.951 178.224 176.300 -0.045 0.000 0.978 136 D CA 1.193 55.166 54.000 -0.046 0.000 0.833 136 D CB -0.266 40.511 40.800 -0.037 0.000 0.961 136 D HN 0.430 nan 8.370 nan 0.000 0.470 137 D N 0.303 120.674 120.400 -0.050 0.000 2.097 137 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 137 D C 2.331 178.610 176.300 -0.035 0.000 0.989 137 D CA 0.535 54.511 54.000 -0.040 0.000 0.827 137 D CB -0.179 40.602 40.800 -0.033 0.000 0.966 137 D HN 0.073 nan 8.370 nan 0.000 0.456 138 V N 1.123 121.013 119.914 -0.040 0.000 2.295 138 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 138 V C 2.512 178.589 176.094 -0.028 0.000 1.049 138 V CA 1.640 63.918 62.300 -0.038 0.000 1.024 138 V CB -0.562 31.228 31.823 -0.055 0.000 0.648 138 V HN 0.206 nan 8.190 nan 0.000 0.447 139 Q N -0.230 119.553 119.800 -0.029 0.000 2.167 139 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 139 Q C 2.178 178.161 176.000 -0.028 0.000 0.970 139 Q CA 1.382 57.170 55.803 -0.025 0.000 0.855 139 Q CB -0.217 28.504 28.738 -0.028 0.000 0.911 139 Q HN 0.637 nan 8.270 nan 0.000 0.438 140 N N 0.651 119.333 118.700 -0.029 0.000 2.216 140 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 140 N C 1.760 177.254 175.510 -0.027 0.000 1.017 140 N CA 0.797 53.830 53.050 -0.028 0.000 0.861 140 N CB -0.155 38.315 38.487 -0.028 0.000 0.986 140 N HN 0.208 nan 8.380 nan 0.000 0.428 141 L N 0.795 122.002 121.223 -0.027 0.000 2.187 141 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 141 L C 0.815 177.668 176.870 -0.028 0.000 1.100 141 L CA 0.850 55.674 54.840 -0.027 0.000 0.765 141 L CB -0.249 41.794 42.059 -0.027 0.000 0.904 141 L HN 0.136 nan 8.230 nan 0.000 0.437 142 N N 0.083 118.766 118.700 -0.028 0.000 2.313 142 N HA 0.098 4.837 4.740 -0.000 0.000 0.207 142 N C -0.145 175.343 175.510 -0.035 0.000 1.141 142 N CA 0.355 53.386 53.050 -0.032 0.000 0.830 142 N CB 0.440 38.910 38.487 -0.029 0.000 1.008 142 N HN 0.382 nan 8.380 nan 0.000 0.481 143 K N 0.164 120.545 120.400 -0.031 0.000 2.352 143 K HA 0.445 4.765 4.320 -0.000 0.000 0.240 143 K C 0.180 176.764 176.600 -0.027 0.000 1.017 143 K CA -0.719 55.549 56.287 -0.030 0.000 0.851 143 K CB 2.283 34.766 32.500 -0.029 0.000 1.261 143 K HN -0.122 nan 8.250 nan 0.000 0.451 144 R N -0.036 120.449 120.500 -0.025 0.000 2.649 144 R HA 0.172 4.512 4.340 -0.000 0.000 0.270 144 R C 0.954 177.242 176.300 -0.020 0.000 1.105 144 R CA 0.029 56.115 56.100 -0.022 0.000 1.193 144 R CB 0.342 30.630 30.300 -0.020 0.000 1.120 144 R HN 0.785 nan 8.270 nan 0.000 0.561 145 A N 1.176 123.985 122.820 -0.018 0.000 2.014 145 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 145 A C 1.346 178.920 177.584 -0.015 0.000 1.163 145 A CA 1.799 53.826 52.037 -0.017 0.000 0.652 145 A CB -0.497 18.494 19.000 -0.015 0.000 0.808 145 A HN 0.885 nan 8.150 nan 0.000 0.449 146 D N -0.494 119.897 120.400 -0.015 0.000 2.333 146 D HA 0.022 4.661 4.640 -0.000 0.000 0.208 146 D C 0.643 176.935 176.300 -0.014 0.000 0.984 146 D CA 0.225 54.217 54.000 -0.013 0.000 0.873 146 D CB -0.201 40.592 40.800 -0.012 0.000 0.935 146 D HN 0.529 nan 8.370 nan 0.000 0.521 147 E N 0.055 120.245 120.200 -0.016 0.000 2.392 147 E HA 0.245 4.594 4.350 -0.000 0.000 0.259 147 E C -0.451 176.139 176.600 -0.016 0.000 1.108 147 E CA -0.796 55.594 56.400 -0.017 0.000 0.916 147 E CB 0.967 30.655 29.700 -0.020 0.000 0.989 147 E HN 0.086 nan 8.360 nan 0.000 0.432 148 L N 2.679 123.893 121.223 -0.015 0.000 2.462 148 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 148 L C 0.539 177.399 176.870 -0.016 0.000 1.166 148 L CA 0.805 55.637 54.840 -0.014 0.000 0.880 148 L CB -0.145 41.906 42.059 -0.013 0.000 1.142 148 L HN 0.241 nan 8.230 nan 0.000 0.473 149 K N 2.005 122.397 120.400 -0.014 0.000 2.295 149 K HA 0.237 4.556 4.320 -0.000 0.000 0.270 149 K C 0.208 176.800 176.600 -0.013 0.000 1.011 149 K CA -0.461 55.817 56.287 -0.015 0.000 0.953 149 K CB 0.486 32.979 32.500 -0.013 0.000 0.956 149 K HN 0.559 nan 8.250 nan 0.000 0.477 150 S N 1.132 116.823 115.700 -0.016 0.000 2.568 150 S HA 0.014 4.484 4.470 -0.000 0.000 0.282 150 S C 0.643 175.240 174.600 -0.006 0.000 1.338 150 S CA -0.372 57.818 58.200 -0.016 0.000 1.045 150 S CB 0.467 63.654 63.200 -0.022 0.000 0.873 150 S HN 0.726 nan 8.310 nan 0.000 0.516 151 T N -0.536 114.013 114.554 -0.008 0.000 3.416 151 T HA 0.303 4.652 4.350 -0.000 0.000 0.245 151 T C 0.440 175.128 174.700 -0.021 0.000 1.081 151 T CA -0.778 61.321 62.100 -0.001 0.000 1.190 151 T CB -0.272 68.591 68.868 -0.009 0.000 1.068 151 T HN 0.399 nan 8.240 nan 0.000 0.580 152 N N 0.524 119.213 118.700 -0.018 0.000 2.354 152 N HA -0.022 4.718 4.740 -0.000 0.000 0.179 152 N C 1.121 176.592 175.510 -0.065 0.000 1.021 152 N CA 0.829 53.844 53.050 -0.059 0.000 0.887 152 N CB -0.041 38.409 38.487 -0.061 0.000 0.974 152 N HN 0.620 nan 8.380 nan 0.000 0.437 153 Y N 2.230 122.456 120.300 -0.124 0.000 2.206 153 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 153 Y C 1.715 177.541 175.900 -0.124 0.000 1.123 153 Y CA 1.294 59.315 58.100 -0.132 0.000 1.142 153 Y CB -0.199 38.203 38.460 -0.098 0.000 1.006 153 Y HN -0.110 nan 8.280 nan 0.000 0.518 154 D N 0.239 120.533 120.400 -0.176 0.000 2.097 154 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 154 D C 2.181 178.339 176.300 -0.237 0.000 0.989 154 D CA 1.481 55.338 54.000 -0.239 0.000 0.827 154 D CB -0.288 40.477 40.800 -0.058 0.000 0.966 154 D HN 0.401 nan 8.370 nan 0.000 0.456 155 R N -0.033 120.364 120.500 -0.171 0.000 2.115 155 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 155 R C 2.147 178.330 176.300 -0.195 0.000 1.111 155 R CA 0.258 56.274 56.100 -0.140 0.000 0.976 155 R CB -0.078 30.165 30.300 -0.094 0.000 0.870 155 R HN 0.139 nan 8.270 nan 0.000 0.445 156 L N 0.736 121.774 121.223 -0.309 0.000 2.240 156 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 156 L C 1.976 178.538 176.870 -0.514 0.000 1.106 156 L CA 1.105 55.680 54.840 -0.442 0.000 0.793 156 L CB -0.512 41.226 42.059 -0.536 0.000 0.927 156 L HN 0.206 nan 8.230 nan 0.000 0.446 157 L N -0.260 120.666 121.223 -0.495 0.000 2.072 157 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 157 L C 2.379 179.157 176.870 -0.153 0.000 1.079 157 L CA 1.590 56.185 54.840 -0.409 0.000 0.752 157 L CB -0.537 41.153 42.059 -0.615 0.000 0.906 157 L HN 0.097 nan 8.230 nan 0.000 0.436 158 E N -0.088 120.029 120.200 -0.138 0.000 2.150 158 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 158 E C 2.012 178.623 176.600 0.019 0.000 0.985 158 E CA 1.136 57.508 56.400 -0.047 0.000 0.814 158 E CB -0.066 29.603 29.700 -0.051 0.000 0.752 158 E HN 0.707 nan 8.360 nan 0.000 0.466 159 E N -0.157 120.063 120.200 0.034 0.000 2.072 159 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 159 E C 1.874 178.631 176.600 0.263 0.000 0.985 159 E CA 0.532 57.013 56.400 0.134 0.000 0.801 159 E CB -0.140 29.657 29.700 0.161 0.000 0.750 159 E HN 0.246 nan 8.360 nan 0.000 0.452 160 F N 0.449 120.382 119.950 -0.027 0.000 2.186 160 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 160 F C 2.164 177.953 175.800 -0.018 0.000 1.090 160 F CA 0.330 58.318 58.000 -0.021 0.000 1.307 160 F CB 0.123 39.107 39.000 -0.027 0.000 1.019 160 F HN 0.066 nan 8.300 nan 0.000 0.489 161 L N -0.059 121.261 121.223 0.162 0.000 2.156 161 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 161 L C 2.276 179.174 176.870 0.046 0.000 1.095 161 L CA 1.238 56.123 54.840 0.076 0.000 0.770 161 L CB -0.414 41.674 42.059 0.048 0.000 0.914 161 L HN 0.029 nan 8.230 nan 0.000 0.439 162 K N 0.171 120.603 120.400 0.053 0.000 2.296 162 K HA -0.009 4.310 4.320 -0.000 0.000 0.200 162 K C 1.651 178.266 176.600 0.024 0.000 1.048 162 K CA 0.851 57.159 56.287 0.034 0.000 0.966 162 K CB 0.157 32.679 32.500 0.038 0.000 0.754 162 K HN 0.247 nan 8.250 nan 0.000 0.466 163 A N 0.204 123.039 122.820 0.024 0.000 2.308 163 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 163 A C 0.882 178.445 177.584 -0.035 0.000 1.216 163 A CA 0.410 52.442 52.037 -0.009 0.000 0.864 163 A CB -0.064 18.924 19.000 -0.020 0.000 0.902 163 A HN 0.359 nan 8.150 nan 0.000 0.499 164 G N 0.487 109.275 108.800 -0.020 0.000 2.366 164 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.299 164 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.299 164 G C 0.696 175.555 174.900 -0.068 0.000 1.020 164 G CA 0.928 46.011 45.100 -0.029 0.000 1.026 164 G HN 0.583 nan 8.290 nan 0.000 0.512 165 K N -1.067 119.265 120.400 -0.114 0.000 2.211 165 K HA 0.287 4.607 4.320 -0.000 0.000 0.201 165 K C 1.366 177.887 176.600 -0.132 0.000 1.052 165 K CA 1.341 57.495 56.287 -0.223 0.000 0.973 165 K CB 0.240 32.403 32.500 -0.561 0.000 0.766 165 K HN 0.759 nan 8.250 nan 0.000 0.466 166 I N 0.000 120.551 120.570 -0.031 0.000 2.984 166 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 166 I CA 0.000 61.321 61.300 0.035 0.000 1.566 166 I CB 0.000 38.076 38.000 0.127 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494