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 1d04_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKIGLFYGTQ TGVTQTIAES IQQEFGGESI VDLNDIANAD ASDLNAYDYL DATA SEQUENCE IIGCPTWNVG ELQSDWEGIY DDLDSVNFQG KKVAYFGAGD QVGYSDNFQD DATA SEQUENCE AMGILEEKIS SLGSQTVGYW PIEGYDFNES KAVRNNQFVG LAIDEDNQPD DATA SEQUENCE LTKNRIKTWV SQLKSEFGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.671 177.584 0.145 0.000 1.274 1 A CA 0.000 52.088 52.037 0.084 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 K N 0.974 121.450 120.400 0.126 0.000 2.365 2 K HA 0.279 4.600 4.320 0.001 0.000 0.197 2 K C 0.093 176.848 176.600 0.259 0.000 1.042 2 K CA 0.746 57.137 56.287 0.172 0.000 0.987 2 K CB 0.025 32.624 32.500 0.165 0.000 0.779 2 K HN 0.579 nan 8.250 nan 0.000 0.484 3 I N 1.817 122.450 120.570 0.105 0.000 2.377 3 I HA 0.291 4.462 4.170 0.001 0.000 0.293 3 I C -0.216 175.694 176.117 -0.346 0.000 0.987 3 I CA -1.018 60.208 61.300 -0.122 0.000 1.185 3 I CB 1.969 39.779 38.000 -0.316 0.000 1.341 3 I HN 0.074 nan 8.210 nan 0.000 0.455 4 G N 6.820 115.163 108.800 -0.762 0.000 2.422 4 G HA2 0.600 4.560 3.960 0.001 0.000 0.317 4 G HA3 0.600 4.560 3.960 0.001 0.000 0.317 4 G C -1.246 173.379 174.900 -0.458 0.000 1.210 4 G CA -0.453 43.980 45.100 -1.110 0.000 0.930 4 G HN 0.538 nan 8.290 nan 0.000 0.468 5 L N 2.685 123.663 121.223 -0.408 0.000 2.287 5 L HA 0.702 5.043 4.340 0.001 0.000 0.287 5 L C -1.283 175.463 176.870 -0.207 0.000 1.022 5 L CA -0.918 53.868 54.840 -0.089 0.000 0.814 5 L CB 0.769 42.848 42.059 0.033 0.000 1.217 5 L HN 0.379 nan 8.230 nan 0.000 0.420 6 F N 5.328 125.394 119.950 0.193 0.000 2.449 6 F HA 0.459 4.987 4.527 0.002 0.000 0.342 6 F C -0.248 175.788 175.800 0.395 0.000 1.127 6 F CA -0.525 57.599 58.000 0.206 0.000 0.975 6 F CB 1.285 40.403 39.000 0.196 0.000 1.146 6 F HN 0.378 nan 8.300 nan 0.000 0.444 7 Y N 0.498 121.016 120.300 0.364 0.000 2.602 7 Y HA 0.990 5.540 4.550 0.000 0.000 0.342 7 Y C -0.500 175.581 175.900 0.303 0.000 1.029 7 Y CA -1.920 56.401 58.100 0.369 0.000 1.080 7 Y CB 1.665 40.286 38.460 0.268 0.000 1.284 7 Y HN 0.668 nan 8.280 nan 0.000 0.485 8 G N 0.030 109.121 108.800 0.485 0.000 2.571 8 G HA2 0.537 4.497 3.960 0.001 0.000 0.304 8 G HA3 0.537 4.497 3.960 0.001 0.000 0.304 8 G C -1.692 173.428 174.900 0.367 0.000 1.314 8 G CA -0.934 44.305 45.100 0.232 0.000 0.975 8 G HN 0.821 nan 8.290 nan 0.000 0.485 9 T N -0.250 114.455 114.554 0.251 0.000 2.932 9 T HA 0.402 4.753 4.350 0.001 0.000 0.318 9 T C -0.116 174.648 174.700 0.106 0.000 1.265 9 T CA -0.474 61.776 62.100 0.251 0.000 1.036 9 T CB 1.997 71.051 68.868 0.310 0.000 1.209 9 T HN 0.317 nan 8.240 nan 0.000 0.484 10 Q N 1.293 121.142 119.800 0.082 0.000 2.388 10 Q HA 0.128 4.469 4.340 0.001 0.000 0.204 10 Q C 1.946 177.938 176.000 -0.014 0.000 0.946 10 Q CA 1.576 57.289 55.803 -0.150 0.000 0.880 10 Q CB -0.000 28.297 28.738 -0.734 0.000 0.997 10 Q HN 0.882 nan 8.270 nan 0.000 0.552 11 T N -3.527 111.129 114.554 0.171 0.000 3.054 11 T HA 0.424 4.774 4.350 0.001 0.000 0.255 11 T C 1.151 175.934 174.700 0.137 0.000 1.035 11 T CA 0.642 62.841 62.100 0.166 0.000 0.941 11 T CB 0.825 69.850 68.868 0.263 0.000 1.026 11 T HN 0.387 nan 8.240 nan 0.000 0.533 12 G N 0.629 109.515 108.800 0.142 0.000 2.194 12 G HA2 -0.319 3.642 3.960 0.001 0.000 0.236 12 G HA3 -0.319 3.642 3.960 0.001 0.000 0.236 12 G C 0.858 175.813 174.900 0.092 0.000 0.987 12 G CA 0.141 45.307 45.100 0.110 0.000 0.635 12 G HN 0.456 nan 8.290 nan 0.000 0.520 13 V N 1.114 121.099 119.914 0.117 0.000 2.307 13 V HA -0.149 3.972 4.120 0.001 0.000 0.245 13 V C 2.909 179.053 176.094 0.084 0.000 1.045 13 V CA 3.040 65.392 62.300 0.087 0.000 1.024 13 V CB -1.013 30.865 31.823 0.091 0.000 0.651 13 V HN 0.481 nan 8.190 nan 0.000 0.449 14 T N -0.588 114.046 114.554 0.134 0.000 2.881 14 T HA -0.267 4.084 4.350 0.001 0.000 0.270 14 T C 1.859 176.595 174.700 0.061 0.000 1.068 14 T CA 1.751 63.958 62.100 0.178 0.000 1.131 14 T CB -0.196 68.801 68.868 0.214 0.000 0.871 14 T HN 0.581 nan 8.240 nan 0.000 0.479 15 Q N 0.524 120.281 119.800 -0.071 0.000 2.079 15 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 15 Q C 2.228 178.068 176.000 -0.266 0.000 0.974 15 Q CA 1.498 57.045 55.803 -0.427 0.000 0.840 15 Q CB -0.210 28.420 28.738 -0.179 0.000 0.898 15 Q HN 0.389 nan 8.270 nan 0.000 0.430 16 T N 1.316 115.808 114.554 -0.104 0.000 2.746 16 T HA -0.123 4.227 4.350 0.001 0.000 0.267 16 T C 1.776 176.421 174.700 -0.091 0.000 1.039 16 T CA 1.426 63.481 62.100 -0.075 0.000 1.142 16 T CB -0.182 68.669 68.868 -0.029 0.000 0.866 16 T HN 0.281 nan 8.240 nan 0.000 0.444 17 I N 1.324 121.851 120.570 -0.071 0.000 2.179 17 I HA -0.182 3.988 4.170 0.001 0.000 0.242 17 I C 2.949 178.920 176.117 -0.242 0.000 1.088 17 I CA 1.134 62.357 61.300 -0.128 0.000 1.357 17 I CB -0.540 37.433 38.000 -0.046 0.000 1.051 17 I HN 0.186 nan 8.210 nan 0.000 0.409 18 A N 0.606 123.322 122.820 -0.174 0.000 1.908 18 A HA -0.258 4.062 4.320 0.001 0.000 0.218 18 A C 2.204 179.698 177.584 -0.150 0.000 1.181 18 A CA 1.962 53.900 52.037 -0.166 0.000 0.627 18 A CB -0.671 18.235 19.000 -0.158 0.000 0.818 18 A HN 0.477 nan 8.150 nan 0.000 0.445 19 E N -0.219 119.887 120.200 -0.156 0.000 2.110 19 E HA -0.110 4.240 4.350 0.001 0.000 0.193 19 E C 2.300 178.863 176.600 -0.062 0.000 0.988 19 E CA 1.271 57.616 56.400 -0.091 0.000 0.804 19 E CB -0.143 29.507 29.700 -0.083 0.000 0.745 19 E HN 0.597 nan 8.360 nan 0.000 0.458 20 S N 0.777 116.427 115.700 -0.083 0.000 2.368 20 S HA -0.100 4.371 4.470 0.001 0.000 0.224 20 S C 2.030 176.603 174.600 -0.045 0.000 1.029 20 S CA 0.692 58.854 58.200 -0.064 0.000 0.988 20 S CB -0.126 63.025 63.200 -0.082 0.000 0.838 20 S HN 0.197 nan 8.310 nan 0.000 0.462 21 I N 1.588 122.114 120.570 -0.073 0.000 2.179 21 I HA -0.264 3.907 4.170 0.001 0.000 0.242 21 I C 2.843 179.064 176.117 0.175 0.000 1.088 21 I CA 1.402 62.719 61.300 0.028 0.000 1.357 21 I CB -0.403 37.571 38.000 -0.044 0.000 1.051 21 I HN 0.380 nan 8.210 nan 0.000 0.409 22 Q N 0.824 120.679 119.800 0.093 0.000 2.061 22 Q HA -0.311 4.030 4.340 0.001 0.000 0.204 22 Q C 2.287 178.355 176.000 0.115 0.000 0.984 22 Q CA 1.937 57.802 55.803 0.102 0.000 0.846 22 Q CB -0.150 28.605 28.738 0.028 0.000 0.902 22 Q HN 0.505 nan 8.270 nan 0.000 0.421 23 Q N -0.388 119.447 119.800 0.058 0.000 2.084 23 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 23 Q C 1.843 177.869 176.000 0.043 0.000 0.978 23 Q CA 1.348 57.175 55.803 0.039 0.000 0.844 23 Q CB 0.113 28.857 28.738 0.009 0.000 0.898 23 Q HN 0.367 nan 8.270 nan 0.000 0.426 24 E N -0.216 120.002 120.200 0.030 0.000 2.150 24 E HA -0.144 4.207 4.350 0.001 0.000 0.193 24 E C 1.644 178.212 176.600 -0.054 0.000 0.985 24 E CA 0.781 57.160 56.400 -0.035 0.000 0.814 24 E CB -0.179 29.464 29.700 -0.095 0.000 0.752 24 E HN 0.377 nan 8.360 nan 0.000 0.466 25 F N -0.249 119.685 119.950 -0.026 0.000 2.407 25 F HA 0.007 4.534 4.527 0.001 0.000 0.299 25 F C 1.764 177.559 175.800 -0.010 0.000 1.097 25 F CA 1.315 59.303 58.000 -0.020 0.000 1.422 25 F CB 0.414 39.409 39.000 -0.008 0.000 1.067 25 F HN 0.187 nan 8.300 nan 0.000 0.539 26 G N -1.031 107.864 108.800 0.159 0.000 2.273 26 G HA2 0.260 4.221 3.960 0.001 0.000 0.162 26 G HA3 0.260 4.221 3.960 0.001 0.000 0.162 26 G C 0.457 175.403 174.900 0.076 0.000 1.006 26 G CA -0.351 44.806 45.100 0.096 0.000 0.704 26 G HN 0.988 nan 8.290 nan 0.000 0.487 27 G N 0.117 108.966 108.800 0.081 0.000 2.498 27 G HA2 0.295 4.256 3.960 0.001 0.000 0.651 27 G HA3 0.295 4.256 3.960 0.001 0.000 0.651 27 G C 0.560 175.483 174.900 0.039 0.000 1.284 27 G CA 0.538 45.668 45.100 0.050 0.000 0.950 27 G HN 1.282 nan 8.290 nan 0.000 0.511 28 E N -0.528 119.686 120.200 0.024 0.000 2.338 28 E HA -0.075 4.276 4.350 0.001 0.000 0.197 28 E C 2.213 178.823 176.600 0.017 0.000 1.007 28 E CA 1.844 58.253 56.400 0.014 0.000 0.849 28 E CB -0.174 29.532 29.700 0.010 0.000 0.774 28 E HN 0.919 nan 8.360 nan 0.000 0.506 29 S N 0.527 116.242 115.700 0.025 0.000 2.489 29 S HA -0.005 4.465 4.470 0.001 0.000 0.228 29 S C 1.839 176.458 174.600 0.031 0.000 0.995 29 S CA 0.266 58.482 58.200 0.027 0.000 0.934 29 S CB -0.071 63.146 63.200 0.028 0.000 0.771 29 S HN 0.216 nan 8.310 nan 0.000 0.522 30 I N 0.871 121.460 120.570 0.032 0.000 3.172 30 I HA 0.304 4.474 4.170 0.001 0.000 0.278 30 I C 0.277 176.369 176.117 -0.041 0.000 1.174 30 I CA 0.453 61.769 61.300 0.026 0.000 1.445 30 I CB -0.499 37.550 38.000 0.082 0.000 1.175 30 I HN 0.155 nan 8.210 nan 0.000 0.447 31 V N 2.570 122.450 119.914 -0.057 0.000 2.577 31 V HA 0.337 4.458 4.120 0.001 0.000 0.303 31 V C -0.935 175.107 176.094 -0.086 0.000 1.042 31 V CA -0.908 61.313 62.300 -0.131 0.000 0.872 31 V CB 2.580 34.284 31.823 -0.197 0.000 0.998 31 V HN 0.083 nan 8.190 nan 0.000 0.423 32 D N 3.650 123.982 120.400 -0.113 0.000 2.277 32 D HA 0.389 5.030 4.640 0.001 0.000 0.249 32 D C -0.437 175.745 176.300 -0.196 0.000 1.134 32 D CA -0.131 53.806 54.000 -0.105 0.000 0.863 32 D CB 2.184 42.958 40.800 -0.043 0.000 1.143 32 D HN 0.300 nan 8.370 nan 0.000 0.458 33 L N 3.253 124.405 121.223 -0.118 0.000 2.282 33 L HA 0.361 4.702 4.340 0.001 0.000 0.288 33 L C -0.968 175.839 176.870 -0.105 0.000 1.033 33 L CA -0.260 54.537 54.840 -0.072 0.000 0.807 33 L CB 0.645 42.720 42.059 0.027 0.000 1.209 33 L HN 0.225 nan 8.230 nan 0.000 0.423 34 N N 2.686 121.264 118.700 -0.204 0.000 2.310 34 N HA 0.289 5.030 4.740 0.001 0.000 0.292 34 N C -1.803 173.503 175.510 -0.341 0.000 1.049 34 N CA -0.779 52.104 53.050 -0.279 0.000 0.849 34 N CB 1.584 39.725 38.487 -0.576 0.000 1.532 34 N HN 0.502 nan 8.380 nan 0.000 0.479 35 D N 1.665 121.826 120.400 -0.399 0.000 2.312 35 D HA 0.087 4.727 4.640 0.001 0.000 0.252 35 D C 0.827 176.879 176.300 -0.413 0.000 1.150 35 D CA -0.321 53.221 54.000 -0.763 0.000 0.870 35 D CB 0.952 41.493 40.800 -0.431 0.000 1.153 35 D HN 0.470 nan 8.370 nan 0.000 0.457 36 I N 4.358 124.650 120.570 -0.463 0.000 2.700 36 I HA -0.169 4.001 4.170 0.001 0.000 0.261 36 I C 1.969 177.862 176.117 -0.374 0.000 1.219 36 I CA 1.168 62.209 61.300 -0.431 0.000 1.463 36 I CB -0.156 37.248 38.000 -0.995 0.000 1.092 36 I HN 0.533 nan 8.210 nan 0.000 0.452 37 A N 0.143 122.768 122.820 -0.324 0.000 2.015 37 A HA -0.118 4.203 4.320 0.001 0.000 0.219 37 A C 1.744 179.236 177.584 -0.154 0.000 1.163 37 A CA 1.533 53.437 52.037 -0.222 0.000 0.646 37 A CB -0.545 18.348 19.000 -0.177 0.000 0.806 37 A HN 0.531 nan 8.150 nan 0.000 0.448 38 N N -0.347 118.270 118.700 -0.138 0.000 2.235 38 N HA 0.359 5.100 4.740 0.001 0.000 0.209 38 N C 0.063 175.541 175.510 -0.053 0.000 1.122 38 N CA 0.772 53.773 53.050 -0.082 0.000 0.845 38 N CB 0.416 38.863 38.487 -0.065 0.000 1.004 38 N HN 0.472 nan 8.380 nan 0.000 0.499 39 A N -0.340 122.440 122.820 -0.067 0.000 2.346 39 A HA 0.566 4.886 4.320 0.001 0.000 0.313 39 A C -0.741 176.800 177.584 -0.071 0.000 1.140 39 A CA -0.606 51.419 52.037 -0.019 0.000 0.826 39 A CB 1.719 20.774 19.000 0.092 0.000 1.332 39 A HN -0.061 nan 8.150 nan 0.000 0.457 40 D N -0.127 120.239 120.400 -0.056 0.000 2.198 40 D HA 0.503 5.143 4.640 0.001 0.000 0.247 40 D C 1.158 177.388 176.300 -0.116 0.000 1.010 40 D CA 0.370 54.324 54.000 -0.078 0.000 0.880 40 D CB 2.098 42.866 40.800 -0.054 0.000 1.209 40 D HN 0.508 nan 8.370 nan 0.000 0.451 41 A N 1.621 124.371 122.820 -0.117 0.000 1.948 41 A HA -0.209 4.111 4.320 0.001 0.000 0.220 41 A C 2.002 179.492 177.584 -0.156 0.000 1.177 41 A CA 2.279 54.237 52.037 -0.131 0.000 0.636 41 A CB -0.525 18.429 19.000 -0.077 0.000 0.815 41 A HN 0.585 nan 8.150 nan 0.000 0.449 42 S N 0.077 115.705 115.700 -0.120 0.000 2.442 42 S HA -0.170 4.301 4.470 0.001 0.000 0.236 42 S C 1.179 175.714 174.600 -0.108 0.000 1.007 42 S CA 1.309 59.438 58.200 -0.118 0.000 0.965 42 S CB -0.492 62.657 63.200 -0.085 0.000 0.773 42 S HN 0.530 nan 8.310 nan 0.000 0.504 43 D N 1.558 121.906 120.400 -0.087 0.000 2.263 43 D HA 0.008 4.649 4.640 0.001 0.000 0.208 43 D C 1.462 177.770 176.300 0.013 0.000 0.971 43 D CA 0.565 54.569 54.000 0.006 0.000 0.867 43 D CB -0.324 40.541 40.800 0.107 0.000 0.929 43 D HN 0.343 nan 8.370 nan 0.000 0.492 44 L N 0.886 121.987 121.223 -0.204 0.000 2.376 44 L HA -0.019 4.322 4.340 0.001 0.000 0.219 44 L C 1.862 178.670 176.870 -0.104 0.000 1.133 44 L CA 0.708 55.422 54.840 -0.209 0.000 0.816 44 L CB -0.508 41.345 42.059 -0.344 0.000 0.933 44 L HN -0.026 nan 8.230 nan 0.000 0.449 45 N N 0.073 118.678 118.700 -0.158 0.000 2.289 45 N HA -0.109 4.632 4.740 0.001 0.000 0.184 45 N C 1.788 177.218 175.510 -0.133 0.000 1.016 45 N CA 1.243 54.188 53.050 -0.175 0.000 0.872 45 N CB -0.007 38.381 38.487 -0.165 0.000 0.973 45 N HN 0.360 nan 8.380 nan 0.000 0.433 46 A N -0.448 122.298 122.820 -0.123 0.000 2.168 46 A HA -0.018 4.303 4.320 0.001 0.000 0.215 46 A C 0.067 177.380 177.584 -0.451 0.000 1.152 46 A CA 0.614 52.470 52.037 -0.300 0.000 0.716 46 A CB -0.178 18.573 19.000 -0.415 0.000 0.794 46 A HN 0.207 nan 8.150 nan 0.000 0.465 47 Y N -1.587 118.670 120.300 -0.072 0.000 2.468 47 Y HA 0.381 4.931 4.550 0.001 0.000 0.342 47 Y C 0.627 176.413 175.900 -0.190 0.000 1.021 47 Y CA -1.084 56.956 58.100 -0.100 0.000 1.079 47 Y CB 1.371 39.818 38.460 -0.022 0.000 1.226 47 Y HN 0.050 nan 8.280 nan 0.000 0.460 48 D N 0.553 120.841 120.400 -0.186 0.000 2.271 48 D HA -0.023 4.618 4.640 0.001 0.000 0.206 48 D C -0.763 175.169 176.300 -0.612 0.000 0.967 48 D CA 1.286 54.997 54.000 -0.482 0.000 0.867 48 D CB 0.268 40.558 40.800 -0.850 0.000 0.960 48 D HN 0.339 nan 8.370 nan 0.000 0.509 49 Y N 0.078 120.296 120.300 -0.137 0.000 2.376 49 Y HA 0.535 5.085 4.550 0.001 0.000 0.340 49 Y C -0.024 175.671 175.900 -0.341 0.000 0.965 49 Y CA -0.742 57.080 58.100 -0.463 0.000 1.078 49 Y CB 1.576 39.403 38.460 -1.055 0.000 1.193 49 Y HN -0.330 nan 8.280 nan 0.000 0.452 50 L N 4.473 125.651 121.223 -0.074 0.000 2.388 50 L HA 0.670 5.011 4.340 0.001 0.000 0.264 50 L C -0.995 175.926 176.870 0.085 0.000 0.998 50 L CA -0.820 54.026 54.840 0.010 0.000 0.817 50 L CB 2.755 44.878 42.059 0.107 0.000 1.338 50 L HN 0.519 nan 8.230 nan 0.000 0.414 51 I N 3.637 124.286 120.570 0.132 0.000 2.447 51 I HA 0.380 4.550 4.170 0.001 0.000 0.287 51 I C -0.869 175.387 176.117 0.232 0.000 1.023 51 I CA -0.555 60.889 61.300 0.238 0.000 1.083 51 I CB 2.038 40.253 38.000 0.359 0.000 1.245 51 I HN 0.275 nan 8.210 nan 0.000 0.434 52 I N 5.254 125.830 120.570 0.009 0.000 2.330 52 I HA 0.444 4.614 4.170 0.001 0.000 0.289 52 I C 0.595 176.516 176.117 -0.325 0.000 1.001 52 I CA -0.316 60.925 61.300 -0.098 0.000 1.193 52 I CB 1.225 38.991 38.000 -0.391 0.000 1.345 52 I HN 0.595 nan 8.210 nan 0.000 0.461 53 G N 4.776 113.318 108.800 -0.430 0.000 2.478 53 G HA2 0.542 4.503 3.960 0.001 0.000 0.317 53 G HA3 0.542 4.503 3.960 0.001 0.000 0.317 53 G C -1.288 173.344 174.900 -0.446 0.000 1.259 53 G CA -0.369 44.007 45.100 -1.208 0.000 0.933 53 G HN 0.673 nan 8.290 nan 0.000 0.478 54 C N 5.306 124.319 119.300 -0.477 0.000 2.832 54 C HA 0.699 5.160 4.460 0.001 0.000 0.383 54 C C -2.608 172.291 174.990 -0.153 0.000 1.046 54 C CA -1.341 57.545 59.018 -0.221 0.000 1.242 54 C CB 1.919 29.355 27.740 -0.507 0.000 1.693 54 C HN 0.626 nan 8.230 nan 0.000 0.497 55 P HA 0.372 nan 4.420 nan 0.000 0.279 55 P C -0.680 176.626 177.300 0.010 0.000 1.252 55 P CA 0.171 63.273 63.100 0.003 0.000 0.811 55 P CB 1.151 32.953 31.700 0.170 0.000 1.035 56 T N 1.540 116.003 114.554 -0.152 0.000 2.829 56 T HA 0.402 4.753 4.350 0.001 0.000 0.282 56 T C -0.733 173.783 174.700 -0.307 0.000 0.990 56 T CA 0.100 62.108 62.100 -0.152 0.000 1.028 56 T CB 0.442 69.185 68.868 -0.209 0.000 0.951 56 T HN 0.391 nan 8.240 nan 0.000 0.460 57 W N 0.731 121.944 121.300 -0.146 0.000 2.975 57 W HA 0.387 5.048 4.660 0.001 0.000 0.342 57 W C -0.108 176.299 176.519 -0.186 0.000 1.168 57 W CA -0.818 56.426 57.345 -0.169 0.000 1.141 57 W CB 0.794 30.199 29.460 -0.092 0.000 1.445 57 W HN 0.570 nan 8.180 nan 0.000 0.560 58 N N 0.587 119.332 118.700 0.075 0.000 2.707 58 N HA -0.174 4.566 4.740 0.001 0.000 0.253 58 N C -0.685 174.806 175.510 -0.032 0.000 0.998 58 N CA 1.563 54.634 53.050 0.034 0.000 0.751 58 N CB -1.672 36.879 38.487 0.107 0.000 0.920 58 N HN 0.580 nan 8.380 nan 0.000 0.539 59 V N -2.376 117.438 119.914 -0.167 0.000 5.534 59 V HA -0.136 3.985 4.120 0.001 0.000 0.325 59 V C 1.371 177.457 176.094 -0.014 0.000 0.622 59 V CA 1.386 63.671 62.300 -0.024 0.000 1.198 59 V CB -1.828 30.055 31.823 0.100 0.000 1.407 59 V HN 1.273 nan 8.190 nan 0.000 0.477 60 G N 0.917 109.686 108.800 -0.052 0.000 2.176 60 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 60 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 60 G C -0.078 174.798 174.900 -0.040 0.000 1.024 60 G CA 0.559 45.637 45.100 -0.037 0.000 0.755 60 G HN 0.871 nan 8.290 nan 0.000 0.507 61 E N -0.676 119.508 120.200 -0.027 0.000 2.222 61 E HA 0.590 4.940 4.350 0.001 0.000 0.267 61 E C 0.935 177.544 176.600 0.015 0.000 0.963 61 E CA -0.888 55.507 56.400 -0.008 0.000 0.837 61 E CB 1.405 31.121 29.700 0.026 0.000 1.183 61 E HN 0.283 nan 8.360 nan 0.000 0.403 62 L N 1.560 122.783 121.223 -0.000 0.000 2.439 62 L HA 0.059 4.399 4.340 0.001 0.000 0.269 62 L C 1.117 178.063 176.870 0.126 0.000 1.179 62 L CA -0.213 54.654 54.840 0.044 0.000 0.828 62 L CB 0.275 42.353 42.059 0.032 0.000 1.106 62 L HN 0.312 nan 8.230 nan 0.000 0.467 63 Q N 1.482 121.403 119.800 0.201 0.000 2.349 63 Q HA -0.047 4.294 4.340 0.001 0.000 0.287 63 Q C 1.161 177.227 176.000 0.110 0.000 1.044 63 Q CA 0.600 56.518 55.803 0.192 0.000 0.918 63 Q CB 1.280 30.188 28.738 0.284 0.000 1.242 63 Q HN 0.859 nan 8.270 nan 0.000 0.405 64 S N 3.532 119.223 115.700 -0.015 0.000 2.380 64 S HA -0.229 4.241 4.470 0.001 0.000 0.229 64 S C 0.997 175.585 174.600 -0.019 0.000 1.043 64 S CA 1.872 60.053 58.200 -0.032 0.000 1.038 64 S CB -0.158 62.984 63.200 -0.096 0.000 0.872 64 S HN 0.744 nan 8.310 nan 0.000 0.456 65 D N 0.389 120.757 120.400 -0.054 0.000 2.144 65 D HA -0.054 4.586 4.640 0.001 0.000 0.200 65 D C 1.504 177.705 176.300 -0.165 0.000 0.978 65 D CA 1.034 54.946 54.000 -0.146 0.000 0.833 65 D CB -0.386 40.271 40.800 -0.239 0.000 0.961 65 D HN 0.640 nan 8.370 nan 0.000 0.470 66 W N 1.281 122.583 121.300 0.004 0.000 2.418 66 W HA -0.088 4.573 4.660 0.001 0.000 0.292 66 W C 2.505 179.066 176.519 0.069 0.000 1.213 66 W CA 0.378 57.747 57.345 0.040 0.000 1.283 66 W CB -0.033 29.454 29.460 0.045 0.000 1.119 66 W HN -0.057 nan 8.180 nan 0.000 0.542 67 E N 0.185 120.521 120.200 0.228 0.000 2.085 67 E HA -0.142 4.209 4.350 0.001 0.000 0.194 67 E C 2.388 179.063 176.600 0.125 0.000 0.994 67 E CA 2.027 58.505 56.400 0.129 0.000 0.801 67 E CB -0.912 28.815 29.700 0.045 0.000 0.743 67 E HN 0.119 nan 8.360 nan 0.000 0.453 68 G N 0.502 109.341 108.800 0.065 0.000 2.418 68 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 68 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 68 G C 1.681 176.610 174.900 0.049 0.000 1.158 68 G CA 0.790 45.909 45.100 0.031 0.000 0.771 68 G HN 0.403 nan 8.290 nan 0.000 0.545 69 I N -1.116 119.484 120.570 0.050 0.000 3.419 69 I HA 0.158 4.328 4.170 0.001 0.000 0.286 69 I C 2.126 178.333 176.117 0.150 0.000 1.268 69 I CA -0.183 61.144 61.300 0.044 0.000 1.414 69 I CB 0.068 38.021 38.000 -0.078 0.000 1.074 69 I HN 0.261 nan 8.210 nan 0.000 0.457 70 Y N 1.764 122.131 120.300 0.111 0.000 2.069 70 Y HA -0.400 4.151 4.550 0.001 0.000 0.278 70 Y C 2.012 177.965 175.900 0.088 0.000 1.175 70 Y CA 2.291 60.468 58.100 0.129 0.000 1.134 70 Y CB -0.201 38.325 38.460 0.109 0.000 0.965 70 Y HN 0.256 nan 8.280 nan 0.000 0.498 71 D N -0.294 120.203 120.400 0.162 0.000 2.310 71 D HA -0.126 4.515 4.640 0.001 0.000 0.212 71 D C 1.269 177.564 176.300 -0.008 0.000 0.965 71 D CA 1.208 55.240 54.000 0.053 0.000 0.879 71 D CB -0.239 40.623 40.800 0.104 0.000 0.921 71 D HN 0.500 nan 8.370 nan 0.000 0.510 72 D N -0.135 120.268 120.400 0.004 0.000 2.347 72 D HA 0.025 4.665 4.640 0.001 0.000 0.213 72 D C 2.200 178.494 176.300 -0.009 0.000 0.985 72 D CA -0.003 53.992 54.000 -0.008 0.000 0.879 72 D CB 0.108 40.901 40.800 -0.012 0.000 0.919 72 D HN 0.259 nan 8.370 nan 0.000 0.526 73 L N 0.480 121.696 121.223 -0.011 0.000 2.191 73 L HA -0.173 4.168 4.340 0.001 0.000 0.212 73 L C 1.426 178.356 176.870 0.100 0.000 1.103 73 L CA 1.117 56.003 54.840 0.076 0.000 0.769 73 L CB -0.372 41.711 42.059 0.039 0.000 0.908 73 L HN -0.089 nan 8.230 nan 0.000 0.438 74 D N -0.523 119.883 120.400 0.011 0.000 2.263 74 D HA -0.163 4.478 4.640 0.001 0.000 0.208 74 D C 2.177 178.485 176.300 0.014 0.000 0.971 74 D CA 1.318 55.331 54.000 0.021 0.000 0.867 74 D CB 0.005 40.799 40.800 -0.009 0.000 0.929 74 D HN 0.336 nan 8.370 nan 0.000 0.492 75 S N -0.441 115.252 115.700 -0.013 0.000 2.558 75 S HA 0.057 4.527 4.470 0.001 0.000 0.217 75 S C 0.720 175.266 174.600 -0.089 0.000 0.975 75 S CA -0.365 57.810 58.200 -0.042 0.000 0.912 75 S CB 0.047 63.220 63.200 -0.044 0.000 0.776 75 S HN -0.060 nan 8.310 nan 0.000 0.526 76 V N 3.138 122.975 119.914 -0.128 0.000 2.509 76 V HA 0.346 4.466 4.120 0.001 0.000 0.284 76 V C 0.081 175.968 176.094 -0.345 0.000 1.047 76 V CA -0.859 61.240 62.300 -0.335 0.000 0.952 76 V CB 1.041 32.482 31.823 -0.636 0.000 0.988 76 V HN 0.453 nan 8.190 nan 0.000 0.469 77 N N 2.835 121.335 118.700 -0.333 0.000 2.469 77 N HA 0.282 5.023 4.740 0.001 0.000 0.239 77 N C 0.034 175.396 175.510 -0.247 0.000 1.053 77 N CA -0.149 52.786 53.050 -0.192 0.000 0.937 77 N CB 0.248 38.664 38.487 -0.120 0.000 1.163 77 N HN 0.484 nan 8.380 nan 0.000 0.509 78 F N 0.411 120.353 119.950 -0.014 0.000 2.789 78 F HA 0.193 4.721 4.527 0.001 0.000 0.300 78 F C 1.171 176.974 175.800 0.005 0.000 1.132 78 F CA 0.043 58.042 58.000 -0.003 0.000 1.404 78 F CB 0.021 39.027 39.000 0.010 0.000 1.114 78 F HN 0.373 nan 8.300 nan 0.000 0.584 79 Q N 0.814 120.698 119.800 0.139 0.000 2.262 79 Q HA 0.124 4.464 4.340 0.001 0.000 0.298 79 Q C 1.417 177.455 176.000 0.062 0.000 1.083 79 Q CA 1.212 57.069 55.803 0.090 0.000 0.962 79 Q CB 0.188 28.956 28.738 0.049 0.000 1.104 79 Q HN 0.620 nan 8.270 nan 0.000 0.376 80 G N 3.005 111.848 108.800 0.072 0.000 2.176 80 G HA2 -0.275 3.686 3.960 0.001 0.000 0.253 80 G HA3 -0.275 3.686 3.960 0.001 0.000 0.253 80 G C 0.074 175.001 174.900 0.045 0.000 0.979 80 G CA 0.224 45.353 45.100 0.049 0.000 0.641 80 G HN 0.472 nan 8.290 nan 0.000 0.530 81 K N 0.398 120.851 120.400 0.088 0.000 2.118 81 K HA 0.533 4.854 4.320 0.001 0.000 0.267 81 K C 0.037 176.733 176.600 0.160 0.000 0.991 81 K CA -0.442 55.898 56.287 0.087 0.000 0.916 81 K CB 1.156 33.753 32.500 0.161 0.000 1.041 81 K HN 0.077 nan 8.250 nan 0.000 0.455 82 K N 1.844 122.365 120.400 0.202 0.000 2.235 82 K HA 0.364 4.685 4.320 0.001 0.000 0.266 82 K C -1.029 175.765 176.600 0.324 0.000 0.980 82 K CA -0.648 55.841 56.287 0.337 0.000 0.849 82 K CB 1.691 34.523 32.500 0.554 0.000 1.098 82 K HN 0.225 nan 8.250 nan 0.000 0.445 83 V N 2.031 122.103 119.914 0.264 0.000 2.588 83 V HA 0.584 4.704 4.120 0.001 0.000 0.304 83 V C -0.430 175.716 176.094 0.087 0.000 1.042 83 V CA -0.960 61.412 62.300 0.120 0.000 0.877 83 V CB 1.589 33.376 31.823 -0.060 0.000 0.996 83 V HN 0.900 nan 8.190 nan 0.000 0.425 84 A N 3.951 126.821 122.820 0.083 0.000 2.337 84 A HA 0.972 5.292 4.320 0.001 0.000 0.331 84 A C -1.580 175.995 177.584 -0.016 0.000 1.137 84 A CA -0.470 51.679 52.037 0.187 0.000 0.807 84 A CB 1.212 20.363 19.000 0.251 0.000 1.250 84 A HN 0.721 nan 8.150 nan 0.000 0.468 85 Y N -0.526 119.983 120.300 0.348 0.000 2.545 85 Y HA 0.685 5.235 4.550 0.001 0.000 0.348 85 Y C -0.399 175.555 175.900 0.090 0.000 1.002 85 Y CA -0.864 57.320 58.100 0.140 0.000 1.039 85 Y CB 2.031 40.445 38.460 -0.076 0.000 1.271 85 Y HN 0.789 nan 8.280 nan 0.000 0.467 86 F N -1.120 118.784 119.950 -0.076 0.000 2.668 86 F HA 1.005 5.532 4.527 0.001 0.000 0.309 86 F C -0.676 174.973 175.800 -0.252 0.000 1.117 86 F CA -1.351 56.433 58.000 -0.360 0.000 0.951 86 F CB 1.771 40.456 39.000 -0.526 0.000 1.323 86 F HN 0.659 nan 8.300 nan 0.000 0.451 87 G N 0.273 108.936 108.800 -0.228 0.000 2.703 87 G HA2 0.733 4.694 3.960 0.001 0.000 0.294 87 G HA3 0.733 4.694 3.960 0.001 0.000 0.294 87 G C -2.224 172.559 174.900 -0.194 0.000 1.451 87 G CA -0.492 44.441 45.100 -0.278 0.000 0.869 87 G HN 1.147 nan 8.290 nan 0.000 0.516 88 A N -0.533 122.212 122.820 -0.125 0.000 2.312 88 A HA 1.026 5.346 4.320 0.001 0.000 0.328 88 A C 0.559 178.060 177.584 -0.139 0.000 1.158 88 A CA 0.168 52.158 52.037 -0.079 0.000 0.821 88 A CB 1.594 20.595 19.000 0.002 0.000 1.170 88 A HN 2.183 nan 8.150 nan 0.000 0.490 89 G N -0.346 108.423 108.800 -0.051 0.000 2.606 89 G HA2 0.501 4.462 3.960 0.001 0.000 0.300 89 G HA3 0.501 4.462 3.960 0.001 0.000 0.300 89 G C -2.246 172.797 174.900 0.237 0.000 1.360 89 G CA -0.231 44.878 45.100 0.014 0.000 0.783 89 G HN 0.718 nan 8.290 nan 0.000 0.484 90 D N -0.352 120.234 120.400 0.309 0.000 2.402 90 D HA 0.203 4.843 4.640 0.001 0.000 0.252 90 D C 1.306 177.680 176.300 0.123 0.000 1.294 90 D CA -0.523 53.595 54.000 0.196 0.000 0.948 90 D CB 1.471 42.379 40.800 0.181 0.000 1.202 90 D HN 0.495 nan 8.370 nan 0.000 0.561 91 Q N 1.724 121.341 119.800 -0.305 0.000 2.291 91 Q HA -0.056 4.285 4.340 0.001 0.000 0.205 91 Q C 0.644 176.528 176.000 -0.193 0.000 0.970 91 Q CA 0.973 56.402 55.803 -0.624 0.000 0.876 91 Q CB 0.144 28.253 28.738 -1.050 0.000 0.935 91 Q HN 0.291 nan 8.270 nan 0.000 0.455 92 V N 1.323 121.165 119.914 -0.119 0.000 2.300 92 V HA -0.039 4.081 4.120 0.001 0.000 0.241 92 V C 2.460 178.478 176.094 -0.126 0.000 1.034 92 V CA 1.778 64.024 62.300 -0.091 0.000 1.021 92 V CB -0.989 30.791 31.823 -0.072 0.000 0.662 92 V HN 0.573 nan 8.190 nan 0.000 0.458 93 G N -1.294 107.412 108.800 -0.157 0.000 2.422 93 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 93 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 93 G C 0.631 175.033 174.900 -0.830 0.000 1.140 93 G CA 0.660 45.500 45.100 -0.433 0.000 0.775 93 G HN 0.597 nan 8.290 nan 0.000 0.545 94 Y N 0.449 120.752 120.300 0.005 0.000 2.473 94 Y HA 0.276 4.827 4.550 0.001 0.000 0.345 94 Y C 1.637 177.590 175.900 0.088 0.000 0.932 94 Y CA -0.445 57.678 58.100 0.039 0.000 1.124 94 Y CB 0.592 39.071 38.460 0.031 0.000 1.162 94 Y HN 0.175 nan 8.280 nan 0.000 0.629 95 S N -1.903 113.855 115.700 0.097 0.000 2.469 95 S HA -0.149 4.322 4.470 0.001 0.000 0.238 95 S C 0.976 175.713 174.600 0.227 0.000 0.998 95 S CA 1.434 59.726 58.200 0.153 0.000 0.957 95 S CB 0.068 63.313 63.200 0.075 0.000 0.764 95 S HN 0.424 nan 8.310 nan 0.000 0.514 96 D N 1.519 122.027 120.400 0.181 0.000 2.339 96 D HA 0.163 4.804 4.640 0.001 0.000 0.217 96 D C -0.010 176.401 176.300 0.184 0.000 1.050 96 D CA 0.300 54.403 54.000 0.171 0.000 0.856 96 D CB -0.030 40.838 40.800 0.113 0.000 0.922 96 D HN 0.568 nan 8.370 nan 0.000 0.518 97 N N -0.315 118.516 118.700 0.218 0.000 2.390 97 N HA 0.053 4.794 4.740 0.001 0.000 0.259 97 N C -0.627 174.981 175.510 0.164 0.000 1.395 97 N CA -0.395 52.750 53.050 0.159 0.000 0.852 97 N CB 0.589 39.153 38.487 0.127 0.000 1.371 97 N HN -0.099 nan 8.380 nan 0.000 0.491 98 F N 2.837 122.805 119.950 0.030 0.000 2.571 98 F HA 0.041 4.569 4.527 0.001 0.000 0.384 98 F C 0.920 176.621 175.800 -0.165 0.000 1.058 98 F CA 0.449 58.406 58.000 -0.070 0.000 1.200 98 F CB 0.288 39.220 39.000 -0.114 0.000 1.077 98 F HN 0.209 nan 8.300 nan 0.000 0.558 99 Q N 2.934 122.341 119.800 -0.656 0.000 2.481 99 Q HA -0.305 4.036 4.340 0.001 0.000 0.258 99 Q C 0.951 176.733 176.000 -0.364 0.000 0.961 99 Q CA 1.218 56.611 55.803 -0.684 0.000 1.121 99 Q CB -1.762 26.335 28.738 -1.069 0.000 1.503 99 Q HN 0.774 nan 8.270 nan 0.000 0.544 100 D N -0.072 120.197 120.400 -0.219 0.000 2.149 100 D HA -0.102 4.539 4.640 0.001 0.000 0.198 100 D C 1.759 177.962 176.300 -0.162 0.000 0.990 100 D CA 1.655 55.569 54.000 -0.142 0.000 0.839 100 D CB -0.062 40.691 40.800 -0.078 0.000 0.948 100 D HN 0.537 nan 8.370 nan 0.000 0.460 101 A N 0.616 123.329 122.820 -0.179 0.000 1.883 101 A HA -0.210 4.110 4.320 0.001 0.000 0.217 101 A C 2.211 179.658 177.584 -0.228 0.000 1.186 101 A CA 1.885 53.819 52.037 -0.173 0.000 0.624 101 A CB -0.712 18.201 19.000 -0.145 0.000 0.822 101 A HN 0.305 nan 8.150 nan 0.000 0.444 102 M N -0.142 119.291 119.600 -0.277 0.000 2.108 102 M HA -0.113 4.368 4.480 0.001 0.000 0.261 102 M C 1.975 178.074 176.300 -0.335 0.000 1.066 102 M CA 2.127 57.240 55.300 -0.312 0.000 1.107 102 M CB -0.426 31.973 32.600 -0.335 0.000 1.356 102 M HN 0.355 nan 8.290 nan 0.000 0.406 103 G N 0.314 108.957 108.800 -0.262 0.000 2.408 103 G HA2 -0.128 3.832 3.960 0.001 0.000 0.217 103 G HA3 -0.128 3.832 3.960 0.001 0.000 0.217 103 G C 1.411 176.197 174.900 -0.190 0.000 1.150 103 G CA 0.934 45.902 45.100 -0.220 0.000 0.776 103 G HN 0.533 nan 8.290 nan 0.000 0.542 104 I N 0.289 120.767 120.570 -0.153 0.000 2.179 104 I HA -0.116 4.054 4.170 0.001 0.000 0.242 104 I C 2.695 178.783 176.117 -0.048 0.000 1.088 104 I CA 0.699 61.947 61.300 -0.087 0.000 1.357 104 I CB -0.187 37.755 38.000 -0.098 0.000 1.051 104 I HN 0.120 nan 8.210 nan 0.000 0.409 105 L N 0.139 121.292 121.223 -0.117 0.000 2.056 105 L HA -0.199 4.141 4.340 0.001 0.000 0.207 105 L C 2.728 179.493 176.870 -0.175 0.000 1.078 105 L CA 1.209 55.989 54.840 -0.100 0.000 0.749 105 L CB -0.659 41.268 42.059 -0.220 0.000 0.901 105 L HN 0.303 nan 8.230 nan 0.000 0.433 106 E N 0.610 120.536 120.200 -0.456 0.000 2.077 106 E HA -0.288 4.063 4.350 0.001 0.000 0.193 106 E C 1.967 178.397 176.600 -0.284 0.000 0.989 106 E CA 1.510 57.501 56.400 -0.682 0.000 0.800 106 E CB 0.042 29.130 29.700 -1.021 0.000 0.746 106 E HN 0.479 nan 8.360 nan 0.000 0.452 107 E N 0.325 120.410 120.200 -0.191 0.000 2.085 107 E HA -0.242 4.109 4.350 0.001 0.000 0.194 107 E C 2.094 178.652 176.600 -0.069 0.000 0.994 107 E CA 1.540 57.884 56.400 -0.094 0.000 0.801 107 E CB -0.004 29.665 29.700 -0.052 0.000 0.743 107 E HN -0.034 nan 8.360 nan 0.000 0.453 108 K N 0.906 121.272 120.400 -0.057 0.000 1.985 108 K HA -0.105 4.215 4.320 0.001 0.000 0.210 108 K C 2.021 178.519 176.600 -0.170 0.000 1.047 108 K CA 1.534 57.772 56.287 -0.080 0.000 0.932 108 K CB -0.433 32.016 32.500 -0.085 0.000 0.716 108 K HN 0.149 nan 8.250 nan 0.000 0.439 109 I N 1.064 121.484 120.570 -0.249 0.000 2.286 109 I HA -0.286 3.884 4.170 0.001 0.000 0.248 109 I C 2.228 178.146 176.117 -0.332 0.000 1.115 109 I CA 1.563 62.562 61.300 -0.503 0.000 1.392 109 I CB -0.431 37.238 38.000 -0.552 0.000 1.065 109 I HN 0.353 nan 8.210 nan 0.000 0.418 110 S N 0.200 115.815 115.700 -0.141 0.000 2.406 110 S HA -0.149 4.322 4.470 0.001 0.000 0.228 110 S C 2.105 176.688 174.600 -0.027 0.000 1.020 110 S CA 0.998 59.169 58.200 -0.047 0.000 0.965 110 S CB -0.663 62.533 63.200 -0.006 0.000 0.798 110 S HN 0.536 nan 8.310 nan 0.000 0.488 111 S N 1.681 117.356 115.700 -0.041 0.000 2.474 111 S HA 0.153 4.623 4.470 0.001 0.000 0.235 111 S C 1.498 176.102 174.600 0.005 0.000 0.997 111 S CA 0.452 58.645 58.200 -0.011 0.000 0.949 111 S CB -0.792 62.401 63.200 -0.012 0.000 0.766 111 S HN 0.566 nan 8.310 nan 0.000 0.517 112 L N 0.864 122.083 121.223 -0.006 0.000 2.612 112 L HA 0.367 4.707 4.340 0.001 0.000 0.230 112 L C 1.767 178.714 176.870 0.128 0.000 1.140 112 L CA 0.348 55.233 54.840 0.075 0.000 0.896 112 L CB -0.340 41.809 42.059 0.149 0.000 1.065 112 L HN 0.613 nan 8.230 nan 0.000 0.447 113 G N -0.543 108.309 108.800 0.086 0.000 2.184 113 G HA2 -0.258 3.702 3.960 0.001 0.000 0.206 113 G HA3 -0.258 3.702 3.960 0.001 0.000 0.206 113 G C 0.361 175.335 174.900 0.123 0.000 0.995 113 G CA 0.193 45.355 45.100 0.104 0.000 0.651 113 G HN 0.419 nan 8.290 nan 0.000 0.511 114 S N -0.664 115.109 115.700 0.121 0.000 2.645 114 S HA 0.680 5.151 4.470 0.001 0.000 0.266 114 S C -0.036 174.640 174.600 0.126 0.000 1.258 114 S CA 0.015 58.299 58.200 0.141 0.000 0.990 114 S CB 2.008 65.283 63.200 0.125 0.000 0.967 114 S HN 0.640 nan 8.310 nan 0.000 0.556 115 Q N 0.420 120.316 119.800 0.159 0.000 2.333 115 Q HA 0.349 4.690 4.340 0.001 0.000 0.265 115 Q C -1.136 174.991 176.000 0.211 0.000 0.989 115 Q CA -0.484 55.424 55.803 0.175 0.000 0.842 115 Q CB 1.270 30.115 28.738 0.179 0.000 1.262 115 Q HN 0.770 nan 8.270 nan 0.000 0.451 116 T N 3.091 117.774 114.554 0.216 0.000 2.869 116 T HA 0.413 4.764 4.350 0.001 0.000 0.295 116 T C -0.184 174.639 174.700 0.205 0.000 0.987 116 T CA -0.408 61.820 62.100 0.215 0.000 1.109 116 T CB 0.762 69.694 68.868 0.106 0.000 0.932 116 T HN 0.493 nan 8.240 nan 0.000 0.518 117 V N -0.486 119.523 119.914 0.159 0.000 3.130 117 V HA 0.980 5.100 4.120 0.001 0.000 0.310 117 V C 0.567 176.697 176.094 0.060 0.000 1.158 117 V CA -0.437 61.949 62.300 0.143 0.000 1.029 117 V CB 1.264 33.154 31.823 0.112 0.000 1.057 117 V HN 1.124 nan 8.190 nan 0.000 0.436 118 G N 0.149 109.009 108.800 0.101 0.000 2.140 118 G HA2 -0.209 3.751 3.960 0.001 0.000 0.211 118 G HA3 -0.209 3.751 3.960 0.001 0.000 0.211 118 G C -0.357 174.831 174.900 0.481 0.000 1.013 118 G CA 0.113 45.324 45.100 0.186 0.000 0.705 118 G HN 1.196 nan 8.290 nan 0.000 0.508 119 Y N -0.759 119.763 120.300 0.370 0.000 2.683 119 Y HA 0.364 4.915 4.550 0.001 0.000 0.340 119 Y C 1.027 177.249 175.900 0.536 0.000 1.245 119 Y CA 0.399 58.728 58.100 0.381 0.000 1.485 119 Y CB 0.558 39.156 38.460 0.230 0.000 1.328 119 Y HN 0.338 nan 8.280 nan 0.000 0.603 120 W N 6.030 127.574 121.300 0.406 0.000 2.739 120 W HA 0.305 4.965 4.660 0.002 0.000 0.331 120 W C -2.767 173.949 176.519 0.329 0.000 1.049 120 W CA -2.524 55.032 57.345 0.351 0.000 1.234 120 W CB 2.309 31.929 29.460 0.267 0.000 1.404 120 W HN 0.333 nan 8.180 nan 0.000 0.477 121 P HA 0.010 nan 4.420 nan 0.000 0.272 121 P C 0.711 178.014 177.300 0.004 0.000 1.223 121 P CA 0.244 63.259 63.100 -0.142 0.000 0.784 121 P CB 1.177 32.731 31.700 -0.242 0.000 0.923 122 I N -2.360 118.224 120.570 0.023 0.000 3.684 122 I HA 0.160 4.331 4.170 0.001 0.000 0.304 122 I C 0.159 176.507 176.117 0.385 0.000 1.278 122 I CA 0.067 61.458 61.300 0.150 0.000 1.272 122 I CB -0.592 37.373 38.000 -0.057 0.000 1.029 122 I HN 0.059 nan 8.210 nan 0.000 0.458 123 E N 2.395 122.717 120.200 0.204 0.000 2.415 123 E HA 0.334 4.684 4.350 0.001 0.000 0.263 123 E C 1.136 177.854 176.600 0.196 0.000 0.995 123 E CA 1.378 57.867 56.400 0.148 0.000 0.915 123 E CB 0.536 30.253 29.700 0.029 0.000 0.951 123 E HN 0.509 nan 8.360 nan 0.000 0.449 124 G N 1.824 110.698 108.800 0.125 0.000 2.213 124 G HA2 -0.267 3.694 3.960 0.001 0.000 0.236 124 G HA3 -0.267 3.694 3.960 0.001 0.000 0.236 124 G C -0.325 174.548 174.900 -0.045 0.000 0.991 124 G CA -0.203 44.895 45.100 -0.004 0.000 0.629 124 G HN 0.398 nan 8.290 nan 0.000 0.517 125 Y N 0.489 120.928 120.300 0.230 0.000 2.488 125 Y HA 0.656 5.207 4.550 0.001 0.000 0.325 125 Y C 0.042 176.067 175.900 0.208 0.000 1.204 125 Y CA -0.736 57.544 58.100 0.300 0.000 1.229 125 Y CB 1.627 40.471 38.460 0.639 0.000 1.274 125 Y HN 0.066 nan 8.280 nan 0.000 0.493 126 D N 1.615 122.219 120.400 0.340 0.000 2.476 126 D HA 0.399 5.040 4.640 0.001 0.000 0.251 126 D C -1.617 174.787 176.300 0.174 0.000 1.291 126 D CA -0.305 53.773 54.000 0.129 0.000 0.939 126 D CB 0.224 41.045 40.800 0.035 0.000 1.221 126 D HN 0.317 nan 8.370 nan 0.000 0.567 127 F N 1.512 121.477 119.950 0.025 0.000 2.686 127 F HA 0.551 5.079 4.527 0.001 0.000 0.311 127 F C 0.115 175.943 175.800 0.047 0.000 1.128 127 F CA -0.926 57.084 58.000 0.018 0.000 0.946 127 F CB 0.728 39.778 39.000 0.082 0.000 1.336 127 F HN -0.042 nan 8.300 nan 0.000 0.457 128 N N -0.221 118.567 118.700 0.146 0.000 2.349 128 N HA 0.112 4.852 4.740 0.001 0.000 0.180 128 N C -0.498 175.093 175.510 0.135 0.000 1.024 128 N CA 0.765 53.837 53.050 0.036 0.000 0.869 128 N CB 0.164 38.684 38.487 0.055 0.000 1.022 128 N HN 0.628 nan 8.380 nan 0.000 0.433 129 E N -0.304 120.099 120.200 0.339 0.000 2.408 129 E HA 0.461 4.812 4.350 0.001 0.000 0.275 129 E C -1.190 175.650 176.600 0.400 0.000 0.935 129 E CA -0.478 56.112 56.400 0.316 0.000 0.775 129 E CB 2.730 32.533 29.700 0.172 0.000 1.277 129 E HN -0.071 nan 8.360 nan 0.000 0.455 130 S N 0.474 116.342 115.700 0.280 0.000 2.548 130 S HA 0.240 4.711 4.470 0.001 0.000 0.278 130 S C -0.349 174.298 174.600 0.079 0.000 1.150 130 S CA -0.575 57.712 58.200 0.146 0.000 0.907 130 S CB 1.107 64.349 63.200 0.070 0.000 1.108 130 S HN 0.471 nan 8.310 nan 0.000 0.459 131 K N 2.192 122.601 120.400 0.016 0.000 2.459 131 K HA 0.216 4.537 4.320 0.001 0.000 0.193 131 K C 1.316 177.897 176.600 -0.032 0.000 1.030 131 K CA 0.770 57.051 56.287 -0.009 0.000 1.026 131 K CB 0.070 32.549 32.500 -0.034 0.000 0.809 131 K HN 0.576 nan 8.250 nan 0.000 0.504 132 A N 0.917 123.719 122.820 -0.030 0.000 2.337 132 A HA 0.147 4.467 4.320 0.001 0.000 0.227 132 A C 0.170 177.799 177.584 0.075 0.000 1.259 132 A CA -0.114 51.910 52.037 -0.022 0.000 0.870 132 A CB 0.348 19.304 19.000 -0.073 0.000 0.927 132 A HN -0.029 nan 8.150 nan 0.000 0.497 133 V N 0.507 120.445 119.914 0.041 0.000 2.435 133 V HA 0.530 4.650 4.120 0.001 0.000 0.290 133 V C 0.110 176.223 176.094 0.032 0.000 1.030 133 V CA -0.591 61.710 62.300 0.002 0.000 0.881 133 V CB 1.457 33.259 31.823 -0.036 0.000 0.983 133 V HN 0.539 nan 8.190 nan 0.000 0.445 134 R N 4.146 124.680 120.500 0.057 0.000 2.533 134 R HA 0.375 4.715 4.340 0.001 0.000 0.288 134 R C 0.096 176.406 176.300 0.016 0.000 1.039 134 R CA -0.528 55.607 56.100 0.058 0.000 0.909 134 R CB 0.779 31.156 30.300 0.129 0.000 1.195 134 R HN 0.770 nan 8.270 nan 0.000 0.438 135 N N 3.222 121.913 118.700 -0.015 0.000 2.727 135 N HA -0.283 4.457 4.740 0.001 0.000 0.249 135 N C -0.866 174.616 175.510 -0.046 0.000 1.048 135 N CA 1.526 54.551 53.050 -0.042 0.000 0.714 135 N CB -1.268 37.173 38.487 -0.077 0.000 0.959 135 N HN 1.013 nan 8.380 nan 0.000 0.544 136 N N -1.540 117.134 118.700 -0.044 0.000 2.741 136 N HA -0.254 4.486 4.740 0.001 0.000 0.250 136 N C -1.364 174.101 175.510 -0.076 0.000 1.115 136 N CA 1.374 54.387 53.050 -0.063 0.000 0.724 136 N CB -0.409 38.043 38.487 -0.057 0.000 1.090 136 N HN 0.711 nan 8.380 nan 0.000 0.558 137 Q N -0.467 119.302 119.800 -0.051 0.000 2.421 137 Q HA 0.391 4.732 4.340 0.001 0.000 0.280 137 Q C -0.981 175.043 176.000 0.040 0.000 1.085 137 Q CA -0.670 55.138 55.803 0.008 0.000 0.807 137 Q CB 1.211 30.028 28.738 0.131 0.000 1.405 137 Q HN 0.071 nan 8.270 nan 0.000 0.419 138 F N 0.573 120.625 119.950 0.169 0.000 2.418 138 F HA 0.030 4.558 4.527 0.001 0.000 0.341 138 F C 1.507 177.399 175.800 0.154 0.000 1.120 138 F CA -0.390 57.659 58.000 0.081 0.000 1.232 138 F CB 0.913 39.918 39.000 0.009 0.000 1.175 138 F HN 0.433 nan 8.300 nan 0.000 0.569 139 V N 0.170 120.210 119.914 0.210 0.000 3.444 139 V HA 0.393 4.514 4.120 0.001 0.000 0.271 139 V C 0.695 176.735 176.094 -0.089 0.000 1.188 139 V CA 1.100 63.350 62.300 -0.082 0.000 1.168 139 V CB -1.269 30.427 31.823 -0.213 0.000 0.810 139 V HN 0.839 nan 8.190 nan 0.000 0.500 140 G N -0.652 108.198 108.800 0.082 0.000 2.488 140 G HA2 0.469 4.429 3.960 0.001 0.000 0.301 140 G HA3 0.469 4.429 3.960 0.001 0.000 0.301 140 G C -1.703 173.081 174.900 -0.193 0.000 1.339 140 G CA -0.628 44.528 45.100 0.092 0.000 0.803 140 G HN 0.222 nan 8.290 nan 0.000 0.482 141 L N 1.478 122.243 121.223 -0.763 0.000 2.433 141 L HA 0.647 4.988 4.340 0.001 0.000 0.275 141 L C 0.766 177.162 176.870 -0.791 0.000 1.128 141 L CA -0.135 53.968 54.840 -1.227 0.000 0.875 141 L CB 0.278 41.103 42.059 -2.057 0.000 1.171 141 L HN 0.882 nan 8.230 nan 0.000 0.463 142 A N 7.206 129.584 122.820 -0.736 0.000 2.260 142 A HA 0.582 4.903 4.320 0.001 0.000 0.312 142 A C -0.361 177.080 177.584 -0.239 0.000 1.321 142 A CA -0.577 51.042 52.037 -0.697 0.000 0.928 142 A CB -0.182 17.970 19.000 -1.414 0.000 1.158 142 A HN 0.598 nan 8.150 nan 0.000 0.542 143 I N 1.948 122.400 120.570 -0.196 0.000 2.498 143 I HA 0.413 4.584 4.170 0.001 0.000 0.301 143 I C -0.501 175.662 176.117 0.077 0.000 0.984 143 I CA -0.345 60.930 61.300 -0.043 0.000 1.204 143 I CB 1.860 39.809 38.000 -0.085 0.000 1.362 143 I HN 0.594 nan 8.210 nan 0.000 0.471 144 D N 4.522 124.995 120.400 0.121 0.000 2.330 144 D HA 0.162 4.803 4.640 0.001 0.000 0.249 144 D C 0.542 176.879 176.300 0.062 0.000 1.306 144 D CA -0.199 53.886 54.000 0.141 0.000 0.956 144 D CB 1.146 42.071 40.800 0.209 0.000 1.261 144 D HN 0.364 nan 8.370 nan 0.000 0.544 145 E N 1.336 121.560 120.200 0.041 0.000 2.285 145 E HA -0.069 4.282 4.350 0.001 0.000 0.194 145 E C 0.689 177.303 176.600 0.023 0.000 0.997 145 E CA 0.545 56.960 56.400 0.024 0.000 0.845 145 E CB 0.523 30.237 29.700 0.023 0.000 0.782 145 E HN 0.542 nan 8.360 nan 0.000 0.491 146 D N 0.626 121.042 120.400 0.027 0.000 2.144 146 D HA -0.070 4.570 4.640 0.001 0.000 0.200 146 D C 1.318 177.624 176.300 0.011 0.000 0.978 146 D CA 0.860 54.873 54.000 0.020 0.000 0.833 146 D CB 0.101 40.915 40.800 0.022 0.000 0.961 146 D HN 0.167 nan 8.370 nan 0.000 0.470 147 N N -0.236 118.469 118.700 0.009 0.000 2.382 147 N HA 0.039 4.780 4.740 0.001 0.000 0.200 147 N C 0.158 175.660 175.510 -0.012 0.000 1.122 147 N CA 0.160 53.206 53.050 -0.008 0.000 0.870 147 N CB 0.780 39.253 38.487 -0.025 0.000 1.176 147 N HN 0.182 nan 8.380 nan 0.000 0.474 148 Q N 0.989 120.787 119.800 -0.004 0.000 2.470 148 Q HA 0.231 4.572 4.340 0.001 0.000 0.389 148 Q C -1.952 174.044 176.000 -0.006 0.000 0.888 148 Q CA -1.300 54.493 55.803 -0.016 0.000 1.106 148 Q CB 1.512 30.226 28.738 -0.041 0.000 1.368 148 Q HN 0.151 nan 8.270 nan 0.000 0.403 149 P HA -0.176 nan 4.420 nan 0.000 0.220 149 P C 0.248 177.546 177.300 -0.004 0.000 1.148 149 P CA 1.127 64.226 63.100 -0.000 0.000 0.803 149 P CB 0.425 32.126 31.700 0.002 0.000 0.782 150 D N -0.295 120.102 120.400 -0.006 0.000 2.312 150 D HA 0.012 4.653 4.640 0.001 0.000 0.211 150 D C 1.934 178.233 176.300 -0.002 0.000 0.964 150 D CA 0.699 54.697 54.000 -0.004 0.000 0.877 150 D CB 0.039 40.836 40.800 -0.005 0.000 0.924 150 D HN 0.306 nan 8.370 nan 0.000 0.515 151 L N 0.255 121.476 121.223 -0.004 0.000 2.477 151 L HA 0.008 4.348 4.340 0.001 0.000 0.220 151 L C 2.305 179.183 176.870 0.013 0.000 1.106 151 L CA 0.338 55.182 54.840 0.007 0.000 0.851 151 L CB -0.288 41.766 42.059 -0.008 0.000 0.994 151 L HN -0.111 nan 8.230 nan 0.000 0.462 152 T N 0.300 114.851 114.554 -0.005 0.000 2.635 152 T HA -0.286 4.065 4.350 0.001 0.000 0.267 152 T C 1.901 176.582 174.700 -0.032 0.000 1.040 152 T CA 1.833 63.917 62.100 -0.026 0.000 1.156 152 T CB -0.122 68.727 68.868 -0.030 0.000 0.863 152 T HN 0.271 nan 8.240 nan 0.000 0.430 153 K N 0.956 121.345 120.400 -0.018 0.000 2.020 153 K HA -0.238 4.082 4.320 0.001 0.000 0.212 153 K C 2.278 178.877 176.600 -0.003 0.000 1.050 153 K CA 2.100 58.377 56.287 -0.017 0.000 0.929 153 K CB -0.269 32.226 32.500 -0.008 0.000 0.714 153 K HN 0.212 nan 8.250 nan 0.000 0.443 154 N N 0.184 118.897 118.700 0.022 0.000 2.188 154 N HA -0.102 4.639 4.740 0.001 0.000 0.184 154 N C 1.748 177.316 175.510 0.096 0.000 1.018 154 N CA 1.101 54.185 53.050 0.057 0.000 0.858 154 N CB 0.101 38.631 38.487 0.072 0.000 0.989 154 N HN 0.179 nan 8.380 nan 0.000 0.426 155 R N -0.118 120.430 120.500 0.079 0.000 2.081 155 R HA -0.015 4.326 4.340 0.001 0.000 0.235 155 R C 2.071 178.293 176.300 -0.129 0.000 1.131 155 R CA 1.334 57.463 56.100 0.047 0.000 0.960 155 R CB -0.288 29.992 30.300 -0.034 0.000 0.856 155 R HN 0.329 nan 8.270 nan 0.000 0.436 156 I N 0.772 121.276 120.570 -0.110 0.000 2.179 156 I HA -0.298 3.873 4.170 0.001 0.000 0.242 156 I C 2.181 178.292 176.117 -0.010 0.000 1.088 156 I CA 1.428 62.675 61.300 -0.090 0.000 1.357 156 I CB -0.230 37.708 38.000 -0.103 0.000 1.051 156 I HN 0.134 nan 8.210 nan 0.000 0.409 157 K N 0.261 120.657 120.400 -0.007 0.000 2.009 157 K HA -0.171 4.149 4.320 0.001 0.000 0.210 157 K C 2.114 178.726 176.600 0.021 0.000 1.049 157 K CA 2.140 58.421 56.287 -0.010 0.000 0.929 157 K CB -0.393 32.108 32.500 0.001 0.000 0.714 157 K HN 0.323 nan 8.250 nan 0.000 0.440 158 T N 0.091 114.714 114.554 0.115 0.000 2.746 158 T HA -0.184 4.166 4.350 0.001 0.000 0.267 158 T C 1.308 176.159 174.700 0.252 0.000 1.039 158 T CA 1.288 63.514 62.100 0.211 0.000 1.142 158 T CB -0.325 68.778 68.868 0.392 0.000 0.866 158 T HN 0.418 nan 8.240 nan 0.000 0.444 159 W N 1.708 122.995 121.300 -0.022 0.000 2.355 159 W HA -0.123 4.538 4.660 0.000 0.000 0.309 159 W C 2.126 178.553 176.519 -0.154 0.000 1.206 159 W CA 0.500 57.780 57.345 -0.108 0.000 1.284 159 W CB -0.719 28.477 29.460 -0.440 0.000 1.145 159 W HN -0.043 nan 8.180 nan 0.000 0.502 160 V N -0.017 119.800 119.914 -0.162 0.000 2.343 160 V HA -0.320 3.801 4.120 0.001 0.000 0.247 160 V C 2.522 178.280 176.094 -0.560 0.000 1.051 160 V CA 2.175 64.135 62.300 -0.567 0.000 1.036 160 V CB -1.349 30.134 31.823 -0.565 0.000 0.654 160 V HN 0.307 nan 8.190 nan 0.000 0.451 161 S N -0.718 114.802 115.700 -0.299 0.000 2.359 161 S HA -0.305 4.165 4.470 0.001 0.000 0.224 161 S C 2.044 176.521 174.600 -0.205 0.000 1.035 161 S CA 2.138 60.209 58.200 -0.217 0.000 1.018 161 S CB -0.224 62.919 63.200 -0.095 0.000 0.876 161 S HN 0.717 nan 8.310 nan 0.000 0.448 162 Q N 0.108 119.807 119.800 -0.167 0.000 2.119 162 Q HA 0.019 4.359 4.340 0.001 0.000 0.201 162 Q C 2.295 178.122 176.000 -0.287 0.000 0.972 162 Q CA 1.177 56.892 55.803 -0.147 0.000 0.847 162 Q CB -0.225 28.499 28.738 -0.023 0.000 0.903 162 Q HN 0.501 nan 8.270 nan 0.000 0.433 163 L N 0.673 121.595 121.223 -0.501 0.000 2.046 163 L HA -0.216 4.125 4.340 0.001 0.000 0.208 163 L C 2.252 178.839 176.870 -0.472 0.000 1.077 163 L CA 1.276 55.719 54.840 -0.662 0.000 0.747 163 L CB -0.326 41.215 42.059 -0.864 0.000 0.896 163 L HN 0.214 nan 8.230 nan 0.000 0.432 164 K N -0.252 119.953 120.400 -0.324 0.000 2.077 164 K HA -0.230 4.091 4.320 0.001 0.000 0.213 164 K C 2.151 178.698 176.600 -0.088 0.000 1.051 164 K CA 2.049 58.265 56.287 -0.119 0.000 0.929 164 K CB -0.223 32.188 32.500 -0.148 0.000 0.715 164 K HN 0.293 nan 8.250 nan 0.000 0.451 165 S N 1.274 116.901 115.700 -0.121 0.000 2.353 165 S HA -0.156 4.314 4.470 0.001 0.000 0.222 165 S C 1.686 176.245 174.600 -0.068 0.000 1.035 165 S CA 1.212 59.369 58.200 -0.072 0.000 1.025 165 S CB -0.261 62.900 63.200 -0.065 0.000 0.902 165 S HN 0.284 nan 8.310 nan 0.000 0.440 166 E N 0.442 120.557 120.200 -0.142 0.000 2.265 166 E HA -0.027 4.323 4.350 0.001 0.000 0.196 166 E C 0.512 177.116 176.600 0.007 0.000 0.996 166 E CA 0.724 57.061 56.400 -0.106 0.000 0.832 166 E CB -0.171 29.393 29.700 -0.226 0.000 0.756 166 E HN 0.484 nan 8.360 nan 0.000 0.491 167 F N 0.116 119.899 119.950 -0.278 0.000 2.730 167 F HA 0.317 4.845 4.527 0.001 0.000 0.295 167 F C 1.378 176.894 175.800 -0.472 0.000 1.143 167 F CA -0.429 57.183 58.000 -0.647 0.000 1.367 167 F CB -0.087 38.600 39.000 -0.523 0.000 0.970 167 F HN -0.038 nan 8.300 nan 0.000 0.514 168 G N 1.205 109.978 108.800 -0.046 0.000 2.283 168 G HA2 -0.298 3.663 3.960 0.001 0.000 0.280 168 G HA3 -0.298 3.663 3.960 0.001 0.000 0.280 168 G C 0.050 174.970 174.900 0.033 0.000 1.029 168 G CA 0.431 45.539 45.100 0.014 0.000 0.840 168 G HN 0.369 nan 8.290 nan 0.000 0.505 169 L N 0.000 121.246 121.223 0.039 0.000 2.949 169 L HA 0.000 4.341 4.340 0.001 0.000 0.249 169 L CA 0.000 54.873 54.840 0.055 0.000 0.813 169 L CB 0.000 42.127 42.059 0.113 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502