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 1umr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLHcPSDWYY YDQHcYRIFN EEMNWEDAEW FcTKQAKGAH LVSIKSAKEA DATA SEQUENCE DFVAWMVTQN IEESFSHVSI GLRVQNKEKQ CSTKWSDGSS VSYDNLLDLY DATA SEQUENCE ITKcSLLKKE TGFRKWFVAS cIGKIPFVcK FPPQC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.838 174.900 -0.103 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 L N -0.151 120.969 121.223 -0.172 0.000 1.971 2 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 2 L C 2.243 178.771 176.870 -0.570 0.000 1.072 2 L CA 2.421 57.048 54.840 -0.355 0.000 0.758 2 L CB -0.937 40.884 42.059 -0.397 0.000 0.889 2 L HN 0.796 nan 8.230 nan 0.000 0.433 3 H N -3.215 115.669 119.070 -0.311 0.000 2.740 3 H HA 0.190 4.746 4.556 -0.000 0.000 0.265 3 H C 0.497 175.719 175.328 -0.177 0.000 0.978 3 H CA -0.512 55.330 56.048 -0.343 0.000 1.198 3 H CB 0.430 29.751 29.762 -0.733 0.000 1.467 3 H HN 0.251 nan 8.280 nan 0.000 0.511 4 c N 0.996 119.592 118.600 -0.007 0.000 2.667 4 c HA 0.419 4.989 4.570 -0.000 0.000 0.323 4 c C -1.987 172.135 174.090 0.054 0.000 1.214 4 c CA -1.823 54.537 56.329 0.051 0.000 1.721 4 c CB 2.318 44.937 42.510 0.183 0.000 2.275 4 c HN 0.185 nan 8.230 nan 0.000 0.491 5 P HA 0.189 nan 4.420 nan 0.000 0.275 5 P C -0.584 176.855 177.300 0.232 0.000 1.270 5 P CA -0.122 63.022 63.100 0.074 0.000 0.791 5 P CB 0.273 31.964 31.700 -0.016 0.000 1.089 6 S N 0.632 116.460 115.700 0.212 0.000 2.568 6 S HA 0.062 4.532 4.470 -0.000 0.000 0.282 6 S C 0.379 175.157 174.600 0.297 0.000 1.338 6 S CA 0.077 58.391 58.200 0.190 0.000 1.045 6 S CB -0.329 62.939 63.200 0.114 0.000 0.873 6 S HN 0.611 nan 8.310 nan 0.000 0.516 7 D N -1.342 119.148 120.400 0.150 0.000 2.792 7 D HA -0.131 4.509 4.640 -0.000 0.000 0.192 7 D C -0.788 175.542 176.300 0.050 0.000 1.007 7 D CA 1.397 55.427 54.000 0.051 0.000 1.020 7 D CB -1.073 39.720 40.800 -0.012 0.000 1.089 7 D HN 0.626 nan 8.370 nan 0.000 0.438 8 W N 0.302 121.651 121.300 0.082 0.000 2.375 8 W HA 0.547 5.207 4.660 -0.000 0.000 0.336 8 W C 0.613 177.249 176.519 0.196 0.000 1.160 8 W CA -0.423 57.055 57.345 0.222 0.000 1.266 8 W CB 0.219 29.833 29.460 0.257 0.000 1.195 8 W HN -0.187 nan 8.180 nan 0.000 0.599 9 Y N 0.997 121.603 120.300 0.511 0.000 2.352 9 Y HA 0.251 4.801 4.550 -0.000 0.000 0.326 9 Y C -0.432 175.800 175.900 0.553 0.000 1.166 9 Y CA -1.104 57.308 58.100 0.520 0.000 1.182 9 Y CB 0.781 39.638 38.460 0.661 0.000 1.216 9 Y HN 0.267 nan 8.280 nan 0.000 0.474 10 Y N 4.010 124.552 120.300 0.404 0.000 2.353 10 Y HA 0.365 4.915 4.550 -0.000 0.000 0.340 10 Y C -1.605 174.385 175.900 0.152 0.000 0.972 10 Y CA -1.403 56.849 58.100 0.254 0.000 1.157 10 Y CB 0.178 38.740 38.460 0.171 0.000 1.157 10 Y HN 0.545 nan 8.280 nan 0.000 0.495 11 Y N 6.776 126.791 120.300 -0.474 0.000 2.391 11 Y HA 0.423 4.973 4.550 -0.000 0.000 0.341 11 Y C 0.456 175.979 175.900 -0.628 0.000 0.965 11 Y CA -0.763 56.867 58.100 -0.784 0.000 1.067 11 Y CB 0.822 38.266 38.460 -1.693 0.000 1.199 11 Y HN 0.869 nan 8.280 nan 0.000 0.450 12 D N 2.243 121.793 120.400 -1.416 0.000 4.072 12 D HA -0.331 4.309 4.640 -0.000 0.000 0.146 12 D C -0.013 175.828 176.300 -0.764 0.000 0.777 12 D CA 2.603 55.974 54.000 -1.050 0.000 1.099 12 D CB -0.595 39.598 40.800 -1.012 0.000 0.497 12 D HN 0.858 nan 8.370 nan 0.000 0.483 13 Q N -0.028 119.492 119.800 -0.465 0.000 2.165 13 Q HA 0.280 4.620 4.340 -0.000 0.000 0.245 13 Q C -0.282 175.391 176.000 -0.546 0.000 0.841 13 Q CA -0.128 55.379 55.803 -0.493 0.000 1.078 13 Q CB 0.958 29.468 28.738 -0.380 0.000 1.169 13 Q HN 0.433 nan 8.270 nan 0.000 0.475 14 H N -1.127 117.783 119.070 -0.267 0.000 2.834 14 H HA 0.416 4.972 4.556 -0.000 0.000 0.369 14 H C -0.774 174.476 175.328 -0.130 0.000 1.174 14 H CA -0.997 54.916 56.048 -0.225 0.000 1.165 14 H CB 1.805 31.354 29.762 -0.355 0.000 1.820 14 H HN 0.071 nan 8.280 nan 0.000 0.558 15 c N 1.928 120.378 118.600 -0.250 0.000 2.358 15 c HA 0.528 5.098 4.570 -0.000 0.000 0.342 15 c C -0.655 173.556 174.090 0.203 0.000 1.234 15 c CA -0.487 55.818 56.329 -0.041 0.000 1.969 15 c CB -0.940 41.110 42.510 -0.767 0.000 2.346 15 c HN 0.546 nan 8.230 nan 0.000 0.525 16 Y N 0.859 121.546 120.300 0.645 0.000 2.553 16 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 16 Y C 0.118 176.237 175.900 0.365 0.000 1.019 16 Y CA -0.933 57.518 58.100 0.585 0.000 1.032 16 Y CB 1.300 40.072 38.460 0.520 0.000 1.284 16 Y HN 0.595 nan 8.280 nan 0.000 0.466 17 R N 2.357 122.867 120.500 0.016 0.000 2.536 17 R HA 0.529 4.869 4.340 -0.000 0.000 0.269 17 R C -2.111 173.881 176.300 -0.514 0.000 1.113 17 R CA -0.670 55.103 56.100 -0.545 0.000 0.948 17 R CB 1.892 31.194 30.300 -1.662 0.000 1.237 17 R HN 0.894 nan 8.270 nan 0.000 0.441 18 I N 4.285 124.552 120.570 -0.505 0.000 2.342 18 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 18 I C -1.349 174.344 176.117 -0.707 0.000 1.010 18 I CA -0.548 60.468 61.300 -0.472 0.000 1.308 18 I CB 0.474 38.242 38.000 -0.386 0.000 1.400 18 I HN 0.529 nan 8.210 nan 0.000 0.488 19 F N 6.266 125.827 119.950 -0.650 0.000 2.391 19 F HA 0.351 4.878 4.527 -0.000 0.000 0.359 19 F C 0.678 176.069 175.800 -0.680 0.000 1.122 19 F CA -0.566 57.014 58.000 -0.699 0.000 1.120 19 F CB 0.663 39.044 39.000 -1.031 0.000 1.142 19 F HN 0.440 nan 8.300 nan 0.000 0.483 20 N N 4.334 122.895 118.700 -0.232 0.000 2.968 20 N HA 0.083 4.823 4.740 -0.000 0.000 0.271 20 N C -0.663 174.822 175.510 -0.041 0.000 1.174 20 N CA 0.197 53.203 53.050 -0.073 0.000 1.096 20 N CB 0.158 38.697 38.487 0.087 0.000 1.403 20 N HN 0.542 nan 8.380 nan 0.000 0.522 21 E N 0.754 120.805 120.200 -0.247 0.000 2.349 21 E HA 0.114 4.464 4.350 -0.000 0.000 0.290 21 E C -1.039 175.457 176.600 -0.173 0.000 0.901 21 E CA -0.384 55.923 56.400 -0.155 0.000 0.800 21 E CB 1.299 30.888 29.700 -0.185 0.000 1.303 21 E HN 0.295 nan 8.360 nan 0.000 0.397 22 E N 3.565 123.669 120.200 -0.161 0.000 2.292 22 E HA 0.173 4.523 4.350 -0.000 0.000 0.265 22 E C -0.090 176.504 176.600 -0.010 0.000 1.093 22 E CA 0.560 56.887 56.400 -0.122 0.000 0.922 22 E CB 0.530 30.184 29.700 -0.077 0.000 1.001 22 E HN 0.272 nan 8.360 nan 0.000 0.444 23 M N 2.407 122.028 119.600 0.035 0.000 2.593 23 M HA 0.278 4.758 4.480 -0.000 0.000 0.290 23 M C 0.024 176.313 176.300 -0.017 0.000 1.244 23 M CA -0.978 54.313 55.300 -0.015 0.000 0.857 23 M CB 1.976 34.500 32.600 -0.127 0.000 1.738 23 M HN 0.428 nan 8.290 nan 0.000 0.461 24 N N -0.623 118.074 118.700 -0.004 0.000 2.366 24 N HA 0.160 4.900 4.740 -0.000 0.000 0.277 24 N C 0.084 175.619 175.510 0.041 0.000 1.275 24 N CA -0.590 52.490 53.050 0.050 0.000 0.964 24 N CB 1.055 39.587 38.487 0.075 0.000 1.167 24 N HN 0.876 nan 8.380 nan 0.000 0.568 25 W N 0.046 121.311 121.300 -0.058 0.000 2.443 25 W HA 0.040 4.700 4.660 -0.000 0.000 0.296 25 W C 2.036 178.507 176.519 -0.081 0.000 1.202 25 W CA 0.959 58.262 57.345 -0.069 0.000 1.312 25 W CB 0.081 29.520 29.460 -0.035 0.000 1.120 25 W HN 0.645 nan 8.180 nan 0.000 0.536 26 E N 0.126 120.497 120.200 0.284 0.000 2.028 26 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 26 E C 1.714 178.338 176.600 0.040 0.000 0.988 26 E CA 1.610 58.126 56.400 0.194 0.000 0.799 26 E CB -0.275 29.538 29.700 0.188 0.000 0.755 26 E HN 0.183 nan 8.360 nan 0.000 0.447 27 D N 0.301 120.729 120.400 0.047 0.000 2.178 27 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 27 D C 1.741 177.961 176.300 -0.133 0.000 0.980 27 D CA 1.070 55.121 54.000 0.084 0.000 0.842 27 D CB -0.178 40.654 40.800 0.053 0.000 0.948 27 D HN 0.152 nan 8.370 nan 0.000 0.472 28 A N 0.929 123.482 122.820 -0.445 0.000 1.898 28 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 28 A C 2.151 179.346 177.584 -0.648 0.000 1.181 28 A CA 1.795 53.204 52.037 -1.047 0.000 0.620 28 A CB -0.470 17.713 19.000 -1.361 0.000 0.819 28 A HN 0.167 nan 8.150 nan 0.000 0.442 29 E N -0.956 118.919 120.200 -0.540 0.000 2.077 29 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 29 E C 1.703 178.262 176.600 -0.068 0.000 0.989 29 E CA 1.675 57.837 56.400 -0.397 0.000 0.800 29 E CB -0.461 28.871 29.700 -0.613 0.000 0.746 29 E HN 0.652 nan 8.360 nan 0.000 0.452 30 W N 0.474 121.649 121.300 -0.208 0.000 2.354 30 W HA -0.148 4.511 4.660 -0.000 0.000 0.315 30 W C 2.048 178.498 176.519 -0.115 0.000 1.206 30 W CA 1.552 58.823 57.345 -0.123 0.000 1.290 30 W CB -1.416 27.997 29.460 -0.080 0.000 1.152 30 W HN 0.225 nan 8.180 nan 0.000 0.489 31 F N 1.053 120.899 119.950 -0.175 0.000 2.043 31 F HA -0.381 4.146 4.527 -0.000 0.000 0.297 31 F C 2.529 178.207 175.800 -0.204 0.000 1.118 31 F CA 3.000 60.813 58.000 -0.311 0.000 1.202 31 F CB -1.063 37.743 39.000 -0.323 0.000 0.965 31 F HN -0.131 nan 8.300 nan 0.000 0.482 32 c N -0.113 118.501 118.600 0.024 0.000 2.385 32 c HA -0.277 4.293 4.570 -0.000 0.000 0.275 32 c C 2.804 176.833 174.090 -0.101 0.000 1.199 32 c CA 1.931 58.292 56.329 0.053 0.000 1.782 32 c CB -1.660 40.936 42.510 0.143 0.000 2.068 32 c HN 0.635 nan 8.230 nan 0.000 0.471 33 T N -0.543 113.930 114.554 -0.134 0.000 2.962 33 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 33 T C 1.767 176.338 174.700 -0.214 0.000 1.088 33 T CA 1.199 63.194 62.100 -0.175 0.000 1.127 33 T CB -0.166 68.680 68.868 -0.036 0.000 0.883 33 T HN 0.600 nan 8.240 nan 0.000 0.493 34 K N 0.258 120.475 120.400 -0.305 0.000 2.228 34 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 34 K C 2.382 178.761 176.600 -0.368 0.000 1.051 34 K CA 0.595 56.665 56.287 -0.361 0.000 0.960 34 K CB 0.134 32.321 32.500 -0.522 0.000 0.743 34 K HN 0.152 nan 8.250 nan 0.000 0.458 35 Q N -0.390 119.180 119.800 -0.384 0.000 2.297 35 Q HA 0.091 4.431 4.340 -0.000 0.000 0.204 35 Q C 0.146 175.883 176.000 -0.438 0.000 0.962 35 Q CA 0.608 56.230 55.803 -0.302 0.000 0.879 35 Q CB 0.539 29.290 28.738 0.022 0.000 0.947 35 Q HN 0.238 nan 8.270 nan 0.000 0.462 36 A N -0.228 122.286 122.820 -0.509 0.000 2.583 36 A HA 0.404 4.724 4.320 -0.000 0.000 0.292 36 A C -1.245 176.039 177.584 -0.500 0.000 1.045 36 A CA -0.924 50.676 52.037 -0.728 0.000 0.672 36 A CB 0.741 18.674 19.000 -1.778 0.000 1.283 36 A HN 0.009 nan 8.150 nan 0.000 0.419 37 K N 0.608 120.765 120.400 -0.405 0.000 2.511 37 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 37 K C 1.277 177.786 176.600 -0.152 0.000 1.008 37 K CA 1.485 57.642 56.287 -0.217 0.000 1.050 37 K CB 0.144 32.561 32.500 -0.138 0.000 0.889 37 K HN 1.990 nan 8.250 nan 0.000 0.484 38 G N 1.527 110.272 108.800 -0.091 0.000 2.337 38 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.290 38 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.290 38 G C 0.170 175.046 174.900 -0.040 0.000 1.003 38 G CA 0.524 45.614 45.100 -0.017 0.000 0.825 38 G HN 0.800 nan 8.290 nan 0.000 0.509 39 A N -0.871 121.832 122.820 -0.195 0.000 2.302 39 A HA 0.849 5.169 4.320 -0.000 0.000 0.285 39 A C 0.123 177.495 177.584 -0.352 0.000 1.105 39 A CA 0.091 52.088 52.037 -0.066 0.000 0.816 39 A CB 0.839 19.818 19.000 -0.036 0.000 1.067 39 A HN 0.714 nan 8.150 nan 0.000 0.489 40 H N -0.861 118.297 119.070 0.147 0.000 2.942 40 H HA 0.455 5.011 4.556 -0.000 0.000 0.316 40 H C -0.686 174.699 175.328 0.095 0.000 1.323 40 H CA -0.862 55.231 56.048 0.076 0.000 1.144 40 H CB 0.891 30.685 29.762 0.054 0.000 1.866 40 H HN 0.602 nan 8.280 nan 0.000 0.545 41 L N 1.973 123.278 121.223 0.137 0.000 2.506 41 L HA 0.028 4.368 4.340 -0.000 0.000 0.281 41 L C 0.025 176.978 176.870 0.138 0.000 1.228 41 L CA -0.339 54.541 54.840 0.067 0.000 0.850 41 L CB 0.308 42.253 42.059 -0.191 0.000 1.110 41 L HN 0.356 nan 8.230 nan 0.000 0.496 42 V N 1.162 121.181 119.914 0.175 0.000 2.814 42 V HA 0.075 4.195 4.120 -0.000 0.000 0.307 42 V C 0.574 176.725 176.094 0.095 0.000 1.089 42 V CA -0.409 61.999 62.300 0.179 0.000 1.212 42 V CB 0.397 32.360 31.823 0.233 0.000 0.912 42 V HN 0.859 nan 8.190 nan 0.000 0.497 43 S N 4.225 119.970 115.700 0.075 0.000 2.537 43 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 43 S C -0.745 173.906 174.600 0.085 0.000 1.092 43 S CA -0.898 57.313 58.200 0.019 0.000 1.048 43 S CB 1.680 64.877 63.200 -0.006 0.000 1.053 43 S HN 0.639 nan 8.310 nan 0.000 0.501 44 I N 1.840 122.456 120.570 0.076 0.000 2.439 44 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 44 I C 0.323 176.615 176.117 0.292 0.000 1.021 44 I CA -0.424 61.018 61.300 0.236 0.000 1.091 44 I CB 2.011 40.225 38.000 0.357 0.000 1.242 44 I HN 0.772 nan 8.210 nan 0.000 0.439 45 K N 3.708 124.251 120.400 0.239 0.000 2.413 45 K HA 0.253 4.573 4.320 -0.000 0.000 0.204 45 K C -0.153 176.554 176.600 0.179 0.000 1.041 45 K CA 0.011 56.418 56.287 0.199 0.000 1.082 45 K CB 0.869 33.453 32.500 0.141 0.000 0.871 45 K HN 0.738 nan 8.250 nan 0.000 0.535 46 S N -1.962 113.852 115.700 0.191 0.000 2.587 46 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 46 S C 0.668 175.345 174.600 0.129 0.000 1.154 46 S CA -0.476 57.809 58.200 0.141 0.000 0.824 46 S CB 1.400 64.677 63.200 0.129 0.000 1.118 46 S HN -0.037 nan 8.310 nan 0.000 0.462 47 A N 1.445 124.311 122.820 0.076 0.000 1.927 47 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 47 A C 1.934 179.561 177.584 0.070 0.000 1.185 47 A CA 2.093 54.160 52.037 0.050 0.000 0.639 47 A CB -1.010 18.001 19.000 0.019 0.000 0.820 47 A HN 0.844 nan 8.150 nan 0.000 0.451 48 K N -0.888 119.569 120.400 0.095 0.000 2.097 48 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 48 K C 2.117 178.781 176.600 0.107 0.000 1.050 48 K CA 1.393 57.747 56.287 0.112 0.000 0.938 48 K CB -0.108 32.500 32.500 0.180 0.000 0.718 48 K HN 0.689 nan 8.250 nan 0.000 0.442 49 E N 0.450 120.766 120.200 0.194 0.000 2.110 49 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 49 E C 1.901 178.577 176.600 0.126 0.000 0.988 49 E CA 0.939 57.461 56.400 0.204 0.000 0.804 49 E CB 0.000 29.883 29.700 0.305 0.000 0.745 49 E HN 0.335 nan 8.360 nan 0.000 0.458 50 A N 1.223 124.130 122.820 0.145 0.000 1.865 50 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 50 A C 1.991 179.614 177.584 0.065 0.000 1.191 50 A CA 2.068 54.193 52.037 0.147 0.000 0.623 50 A CB -0.754 18.330 19.000 0.141 0.000 0.826 50 A HN 0.341 nan 8.150 nan 0.000 0.444 51 D N -1.393 119.025 120.400 0.030 0.000 2.097 51 D HA -0.160 4.479 4.640 -0.000 0.000 0.195 51 D C 1.705 177.969 176.300 -0.059 0.000 0.989 51 D CA 1.513 55.513 54.000 -0.000 0.000 0.827 51 D CB -0.354 40.444 40.800 -0.003 0.000 0.966 51 D HN 0.356 nan 8.370 nan 0.000 0.456 52 F N 0.680 120.442 119.950 -0.312 0.000 2.091 52 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 52 F C 2.056 177.731 175.800 -0.208 0.000 1.103 52 F CA 1.388 59.118 58.000 -0.449 0.000 1.228 52 F CB -0.600 37.694 39.000 -1.176 0.000 0.984 52 F HN -0.085 nan 8.300 nan 0.000 0.477 53 V N 0.657 120.259 119.914 -0.520 0.000 2.379 53 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 53 V C 2.802 178.640 176.094 -0.427 0.000 1.044 53 V CA 1.503 63.454 62.300 -0.582 0.000 1.036 53 V CB -1.521 30.214 31.823 -0.146 0.000 0.664 53 V HN 0.536 nan 8.190 nan 0.000 0.453 54 A N -0.264 122.452 122.820 -0.173 0.000 1.859 54 A HA -0.335 3.985 4.320 -0.000 0.000 0.217 54 A C 1.971 179.456 177.584 -0.164 0.000 1.198 54 A CA 2.418 54.433 52.037 -0.038 0.000 0.629 54 A CB -1.180 17.893 19.000 0.122 0.000 0.830 54 A HN 0.752 nan 8.150 nan 0.000 0.446 55 W N 0.059 121.158 121.300 -0.334 0.000 2.317 55 W HA -0.275 4.385 4.660 -0.000 0.000 0.318 55 W C 2.333 178.546 176.519 -0.511 0.000 1.227 55 W CA 2.550 59.685 57.345 -0.350 0.000 1.269 55 W CB -0.286 28.984 29.460 -0.316 0.000 1.155 55 W HN 0.375 nan 8.180 nan 0.000 0.484 56 M N -0.097 118.976 119.600 -0.879 0.000 2.117 56 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 56 M C 1.781 177.510 176.300 -0.953 0.000 1.065 56 M CA 2.067 56.618 55.300 -1.248 0.000 1.114 56 M CB -0.661 31.155 32.600 -1.307 0.000 1.361 56 M HN -0.000 nan 8.290 nan 0.000 0.408 57 V N 0.588 120.035 119.914 -0.778 0.000 2.214 57 V HA -0.324 3.796 4.120 -0.000 0.000 0.245 57 V C 2.254 177.904 176.094 -0.741 0.000 1.047 57 V CA 2.550 64.376 62.300 -0.790 0.000 0.998 57 V CB -1.271 29.933 31.823 -1.032 0.000 0.633 57 V HN 0.559 nan 8.190 nan 0.000 0.446 58 T N -0.142 114.028 114.554 -0.639 0.000 2.656 58 T HA -0.350 4.000 4.350 -0.000 0.000 0.262 58 T C 1.717 176.201 174.700 -0.359 0.000 1.070 58 T CA 2.151 64.077 62.100 -0.290 0.000 1.160 58 T CB -0.424 68.359 68.868 -0.142 0.000 0.855 58 T HN 0.502 nan 8.240 nan 0.000 0.456 59 Q N 0.426 119.879 119.800 -0.578 0.000 2.488 59 Q HA 0.131 4.471 4.340 -0.000 0.000 0.211 59 Q C 1.448 177.231 176.000 -0.363 0.000 0.967 59 Q CA 0.684 56.186 55.803 -0.503 0.000 0.926 59 Q CB -0.074 28.226 28.738 -0.730 0.000 0.992 59 Q HN 0.645 nan 8.270 nan 0.000 0.506 60 N N -0.655 117.819 118.700 -0.376 0.000 2.166 60 N HA 0.146 4.886 4.740 -0.000 0.000 0.222 60 N C 0.160 175.533 175.510 -0.227 0.000 1.282 60 N CA -0.125 52.755 53.050 -0.283 0.000 0.890 60 N CB 1.662 39.955 38.487 -0.323 0.000 1.114 60 N HN 0.160 nan 8.380 nan 0.000 0.494 61 I N 2.091 122.520 120.570 -0.235 0.000 2.638 61 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 61 I C 0.336 176.418 176.117 -0.058 0.000 1.088 61 I CA -0.101 61.118 61.300 -0.135 0.000 1.397 61 I CB 1.059 38.972 38.000 -0.144 0.000 1.414 61 I HN -0.012 nan 8.210 nan 0.000 0.566 62 E N 3.891 124.097 120.200 0.010 0.000 2.390 62 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 62 E C 0.518 177.048 176.600 -0.116 0.000 1.076 62 E CA 0.057 56.406 56.400 -0.085 0.000 0.905 62 E CB 1.084 30.678 29.700 -0.176 0.000 0.984 62 E HN 0.548 nan 8.360 nan 0.000 0.427 63 E N 0.631 120.743 120.200 -0.147 0.000 2.110 63 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 63 E C 1.616 178.120 176.600 -0.160 0.000 0.988 63 E CA 1.743 58.072 56.400 -0.118 0.000 0.804 63 E CB 0.092 29.732 29.700 -0.100 0.000 0.745 63 E HN 0.497 nan 8.360 nan 0.000 0.458 64 S N -0.743 114.766 115.700 -0.317 0.000 2.447 64 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 64 S C 0.662 175.153 174.600 -0.182 0.000 1.006 64 S CA 0.303 58.315 58.200 -0.314 0.000 0.957 64 S CB -0.397 62.543 63.200 -0.432 0.000 0.773 64 S HN 0.129 nan 8.310 nan 0.000 0.507 65 F N 2.103 122.036 119.950 -0.029 0.000 2.375 65 F HA 0.358 4.885 4.527 -0.000 0.000 0.333 65 F C 1.193 177.007 175.800 0.023 0.000 1.104 65 F CA -0.762 57.228 58.000 -0.017 0.000 1.149 65 F CB 1.362 40.354 39.000 -0.013 0.000 1.190 65 F HN 0.100 nan 8.300 nan 0.000 0.533 66 S N -0.520 115.322 115.700 0.237 0.000 2.744 66 S HA 0.162 4.632 4.470 -0.000 0.000 0.265 66 S C -0.604 174.236 174.600 0.399 0.000 1.065 66 S CA -0.343 57.980 58.200 0.205 0.000 1.191 66 S CB 0.129 63.346 63.200 0.028 0.000 1.150 66 S HN 0.479 nan 8.310 nan 0.000 0.646 67 H N 0.871 120.031 119.070 0.150 0.000 2.538 67 H HA 0.771 5.327 4.556 -0.000 0.000 0.353 67 H C -1.023 174.386 175.328 0.134 0.000 1.109 67 H CA -1.046 55.076 56.048 0.123 0.000 1.192 67 H CB 1.661 31.458 29.762 0.059 0.000 1.555 67 H HN -0.013 nan 8.280 nan 0.000 0.518 68 V N 2.293 122.371 119.914 0.275 0.000 2.588 68 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 68 V C 0.136 176.335 176.094 0.174 0.000 1.042 68 V CA -0.798 61.604 62.300 0.169 0.000 0.877 68 V CB 2.043 33.925 31.823 0.099 0.000 0.996 68 V HN 0.795 nan 8.190 nan 0.000 0.425 69 S N 5.321 121.133 115.700 0.187 0.000 2.562 69 S HA 0.571 5.041 4.470 -0.000 0.000 0.281 69 S C -0.015 174.683 174.600 0.163 0.000 1.333 69 S CA -0.158 58.162 58.200 0.199 0.000 1.052 69 S CB 0.301 63.599 63.200 0.163 0.000 0.884 69 S HN 0.636 nan 8.310 nan 0.000 0.506 70 I N -1.248 119.423 120.570 0.168 0.000 3.445 70 I HA 0.822 4.992 4.170 -0.000 0.000 0.303 70 I C 0.848 177.072 176.117 0.179 0.000 1.129 70 I CA -1.342 60.016 61.300 0.096 0.000 0.989 70 I CB 1.259 39.249 38.000 -0.016 0.000 1.314 70 I HN 0.593 nan 8.210 nan 0.000 0.488 71 G N 1.536 110.401 108.800 0.109 0.000 3.448 71 G HA2 0.352 4.312 3.960 -0.000 0.000 0.261 71 G HA3 0.352 4.312 3.960 -0.000 0.000 0.261 71 G C 0.028 175.132 174.900 0.339 0.000 1.173 71 G CA -0.114 45.128 45.100 0.237 0.000 0.835 71 G HN 0.347 nan 8.290 nan 0.000 0.534 72 L N 0.894 122.223 121.223 0.177 0.000 2.275 72 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 72 L C 0.238 177.068 176.870 -0.068 0.000 1.046 72 L CA -0.718 54.120 54.840 -0.003 0.000 0.805 72 L CB 1.383 43.343 42.059 -0.164 0.000 1.193 72 L HN 0.101 nan 8.230 nan 0.000 0.426 73 R N 2.532 122.938 120.500 -0.156 0.000 2.651 73 R HA 0.493 4.833 4.340 -0.000 0.000 0.278 73 R C -1.439 174.717 176.300 -0.239 0.000 1.010 73 R CA -0.711 55.152 56.100 -0.394 0.000 0.896 73 R CB 2.215 32.050 30.300 -0.774 0.000 1.211 73 R HN 0.323 nan 8.270 nan 0.000 0.456 74 V N 4.646 124.421 119.914 -0.232 0.000 2.572 74 V HA -0.003 4.117 4.120 -0.000 0.000 0.291 74 V C 0.662 176.672 176.094 -0.140 0.000 1.039 74 V CA 0.274 62.485 62.300 -0.148 0.000 1.055 74 V CB 1.558 33.299 31.823 -0.136 0.000 0.969 74 V HN 0.813 nan 8.190 nan 0.000 0.482 75 Q N 2.124 121.867 119.800 -0.095 0.000 2.376 75 Q HA 0.131 4.471 4.340 -0.000 0.000 0.206 75 Q C 0.638 176.598 176.000 -0.068 0.000 0.921 75 Q CA 0.155 55.911 55.803 -0.078 0.000 0.911 75 Q CB -0.045 28.662 28.738 -0.052 0.000 1.032 75 Q HN 0.748 nan 8.270 nan 0.000 0.510 76 N N 2.035 120.696 118.700 -0.064 0.000 2.356 76 N HA -0.071 4.669 4.740 -0.000 0.000 0.252 76 N C 0.616 176.090 175.510 -0.061 0.000 1.241 76 N CA 0.331 53.346 53.050 -0.057 0.000 0.861 76 N CB 0.631 39.083 38.487 -0.057 0.000 1.075 76 N HN 0.095 nan 8.380 nan 0.000 0.461 77 K N 1.507 121.876 120.400 -0.051 0.000 2.228 77 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 77 K C 0.080 176.650 176.600 -0.051 0.000 1.051 77 K CA 0.664 56.921 56.287 -0.050 0.000 0.960 77 K CB 0.136 32.612 32.500 -0.040 0.000 0.743 77 K HN 0.556 nan 8.250 nan 0.000 0.458 78 E N 1.035 121.204 120.200 -0.052 0.000 2.447 78 E HA -0.043 4.307 4.350 -0.000 0.000 0.259 78 E C 0.676 177.239 176.600 -0.062 0.000 1.196 78 E CA 0.307 56.673 56.400 -0.056 0.000 0.995 78 E CB 0.383 30.047 29.700 -0.060 0.000 0.974 78 E HN -0.036 nan 8.360 nan 0.000 0.465 79 K N -0.001 120.359 120.400 -0.065 0.000 2.148 79 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 79 K C 0.350 176.913 176.600 -0.061 0.000 1.050 79 K CA 1.097 57.349 56.287 -0.060 0.000 0.942 79 K CB -0.059 32.406 32.500 -0.059 0.000 0.724 79 K HN 0.497 nan 8.250 nan 0.000 0.446 80 Q N -2.464 117.291 119.800 -0.076 0.000 2.831 80 Q HA 0.275 4.615 4.340 -0.000 0.000 0.322 80 Q C -0.060 175.886 176.000 -0.089 0.000 0.923 80 Q CA -0.787 54.970 55.803 -0.077 0.000 0.767 80 Q CB 0.895 29.586 28.738 -0.078 0.000 1.469 80 Q HN -0.043 nan 8.270 nan 0.000 0.496 81 C N -0.512 118.736 119.300 -0.086 0.000 3.336 81 C HA 0.492 4.952 4.460 -0.000 0.000 0.291 81 C C 0.695 175.630 174.990 -0.092 0.000 1.363 81 C CA 0.259 59.229 59.018 -0.080 0.000 1.737 81 C CB 0.258 27.961 27.740 -0.061 0.000 2.274 81 C HN 0.696 nan 8.230 nan 0.000 0.663 82 S N 1.820 117.446 115.700 -0.123 0.000 2.510 82 S HA 0.161 4.631 4.470 -0.000 0.000 0.279 82 S C 1.337 175.830 174.600 -0.178 0.000 1.284 82 S CA 0.484 58.596 58.200 -0.148 0.000 1.059 82 S CB 0.553 63.640 63.200 -0.189 0.000 0.901 82 S HN 0.662 nan 8.310 nan 0.000 0.491 83 T N 2.364 116.842 114.554 -0.128 0.000 3.037 83 T HA 0.307 4.657 4.350 -0.000 0.000 0.251 83 T C 0.341 174.976 174.700 -0.108 0.000 1.079 83 T CA 0.086 62.121 62.100 -0.108 0.000 1.067 83 T CB -0.026 68.809 68.868 -0.054 0.000 0.948 83 T HN 0.572 nan 8.240 nan 0.000 0.496 84 K N -0.170 120.162 120.400 -0.113 0.000 2.400 84 K HA 0.526 4.846 4.320 -0.000 0.000 0.246 84 K C -1.372 175.182 176.600 -0.078 0.000 0.995 84 K CA -0.957 55.304 56.287 -0.043 0.000 0.840 84 K CB 1.787 34.308 32.500 0.034 0.000 1.293 84 K HN 0.150 nan 8.250 nan 0.000 0.445 85 W N 0.014 121.320 121.300 0.010 0.000 2.353 85 W HA 0.092 4.752 4.660 -0.000 0.000 0.377 85 W C 1.647 178.169 176.519 0.005 0.000 1.375 85 W CA -0.319 57.032 57.345 0.009 0.000 1.503 85 W CB 0.722 30.189 29.460 0.011 0.000 1.345 85 W HN 0.709 nan 8.180 nan 0.000 0.683 86 S N -0.720 115.159 115.700 0.299 0.000 2.489 86 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 86 S C 0.834 175.509 174.600 0.125 0.000 0.995 86 S CA 1.080 59.373 58.200 0.154 0.000 0.934 86 S CB -0.498 62.774 63.200 0.121 0.000 0.771 86 S HN 0.574 nan 8.310 nan 0.000 0.522 87 D N 0.658 121.144 120.400 0.143 0.000 2.324 87 D HA 0.283 4.923 4.640 -0.000 0.000 0.235 87 D C 1.407 177.754 176.300 0.079 0.000 1.095 87 D CA 0.469 54.512 54.000 0.071 0.000 0.871 87 D CB -0.668 40.139 40.800 0.012 0.000 0.906 87 D HN 0.457 nan 8.370 nan 0.000 0.522 88 G N 0.089 108.955 108.800 0.110 0.000 2.267 88 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 88 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 88 G C 0.554 175.522 174.900 0.115 0.000 0.998 88 G CA 0.597 45.751 45.100 0.091 0.000 0.620 88 G HN 0.897 nan 8.290 nan 0.000 0.529 89 S N -0.075 115.717 115.700 0.153 0.000 2.614 89 S HA 0.665 5.135 4.470 -0.000 0.000 0.265 89 S C 0.479 175.259 174.600 0.300 0.000 1.303 89 S CA 0.739 59.041 58.200 0.170 0.000 1.000 89 S CB 1.785 65.047 63.200 0.103 0.000 0.935 89 S HN 1.814 nan 8.310 nan 0.000 0.551 90 S N 0.574 116.423 115.700 0.248 0.000 2.585 90 S HA 0.414 4.884 4.470 -0.000 0.000 0.277 90 S C -0.438 174.340 174.600 0.297 0.000 1.241 90 S CA -0.868 57.456 58.200 0.206 0.000 1.041 90 S CB 0.530 63.799 63.200 0.115 0.000 0.987 90 S HN 0.721 nan 8.310 nan 0.000 0.512 91 V N 4.930 124.889 119.914 0.076 0.000 2.322 91 V HA 0.251 4.371 4.120 -0.000 0.000 0.258 91 V C 0.889 177.034 176.094 0.085 0.000 1.074 91 V CA 0.138 62.440 62.300 0.004 0.000 0.909 91 V CB -0.202 31.389 31.823 -0.388 0.000 1.090 91 V HN 1.023 nan 8.190 nan 0.000 0.486 92 S N 2.634 118.456 115.700 0.203 0.000 2.549 92 S HA 0.238 4.708 4.470 -0.000 0.000 0.225 92 S C -0.035 174.685 174.600 0.199 0.000 1.039 92 S CA -0.126 58.164 58.200 0.150 0.000 0.942 92 S CB 0.134 63.422 63.200 0.147 0.000 0.881 92 S HN 0.562 nan 8.310 nan 0.000 0.503 93 Y N 2.085 122.470 120.300 0.142 0.000 2.393 93 Y HA 0.635 5.185 4.550 -0.000 0.000 0.341 93 Y C -1.694 174.291 175.900 0.142 0.000 0.988 93 Y CA -0.740 57.435 58.100 0.124 0.000 1.078 93 Y CB 1.678 40.218 38.460 0.132 0.000 1.203 93 Y HN 0.045 nan 8.280 nan 0.000 0.453 94 D N 4.129 124.314 120.400 -0.358 0.000 2.591 94 D HA 0.201 4.841 4.640 -0.000 0.000 0.222 94 D C -1.380 174.769 176.300 -0.251 0.000 1.360 94 D CA -0.326 53.573 54.000 -0.168 0.000 0.967 94 D CB 0.831 41.566 40.800 -0.108 0.000 1.456 94 D HN 0.697 nan 8.370 nan 0.000 0.588 95 N N 2.845 121.466 118.700 -0.131 0.000 2.275 95 N HA 0.116 4.856 4.740 -0.000 0.000 0.236 95 N C 0.341 175.834 175.510 -0.029 0.000 1.154 95 N CA -0.403 52.590 53.050 -0.094 0.000 0.866 95 N CB 0.423 38.897 38.487 -0.023 0.000 1.093 95 N HN 0.366 nan 8.380 nan 0.000 0.515 96 L N 1.349 122.554 121.223 -0.029 0.000 2.593 96 L HA 0.005 4.345 4.340 -0.000 0.000 0.287 96 L C 0.044 176.925 176.870 0.019 0.000 1.243 96 L CA 0.319 55.154 54.840 -0.009 0.000 0.890 96 L CB 0.301 42.350 42.059 -0.017 0.000 1.134 96 L HN 0.106 nan 8.230 nan 0.000 0.502 97 L N 5.379 126.643 121.223 0.067 0.000 2.410 97 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 97 L C 1.253 178.194 176.870 0.119 0.000 1.152 97 L CA -0.351 54.558 54.840 0.115 0.000 0.855 97 L CB 0.473 42.662 42.059 0.217 0.000 1.129 97 L HN 0.720 nan 8.230 nan 0.000 0.463 98 D N 2.023 122.459 120.400 0.061 0.000 2.242 98 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 98 D C 1.804 178.120 176.300 0.027 0.000 1.012 98 D CA 1.621 55.641 54.000 0.033 0.000 0.875 98 D CB 0.062 40.870 40.800 0.014 0.000 0.922 98 D HN 0.338 nan 8.370 nan 0.000 0.448 99 L N -0.593 120.648 121.223 0.030 0.000 2.456 99 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 99 L C 1.238 177.995 176.870 -0.189 0.000 1.148 99 L CA 1.219 56.009 54.840 -0.083 0.000 0.825 99 L CB -0.562 41.432 42.059 -0.109 0.000 0.937 99 L HN 0.172 nan 8.230 nan 0.000 0.450 100 Y N -1.836 118.463 120.300 -0.002 0.000 2.458 100 Y HA 0.267 4.817 4.550 -0.000 0.000 0.256 100 Y C 0.829 176.721 175.900 -0.014 0.000 1.159 100 Y CA -0.667 57.431 58.100 -0.003 0.000 1.261 100 Y CB 0.051 38.511 38.460 0.001 0.000 1.119 100 Y HN -0.089 nan 8.280 nan 0.000 0.524 101 I N 1.693 122.308 120.570 0.075 0.000 2.379 101 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 101 I C 0.123 176.234 176.117 -0.010 0.000 1.063 101 I CA 0.097 61.410 61.300 0.022 0.000 1.351 101 I CB 0.572 38.569 38.000 -0.004 0.000 1.410 101 I HN 0.073 nan 8.210 nan 0.000 0.505 102 T N 2.152 116.700 114.554 -0.010 0.000 3.053 102 T HA 0.370 4.720 4.350 -0.000 0.000 0.363 102 T C 0.286 174.950 174.700 -0.060 0.000 1.239 102 T CA -0.852 61.232 62.100 -0.026 0.000 1.071 102 T CB 0.598 69.470 68.868 0.007 0.000 1.089 102 T HN 0.527 nan 8.240 nan 0.000 0.527 103 K N 0.940 121.274 120.400 -0.111 0.000 2.358 103 K HA 0.333 4.653 4.320 -0.000 0.000 0.197 103 K C 0.306 176.743 176.600 -0.272 0.000 1.025 103 K CA -0.274 55.911 56.287 -0.170 0.000 1.104 103 K CB 0.284 32.670 32.500 -0.191 0.000 0.855 103 K HN 0.598 nan 8.250 nan 0.000 0.531 104 c N -0.311 118.138 118.600 -0.251 0.000 2.768 104 c HA 0.613 5.183 4.570 -0.000 0.000 0.411 104 c C 0.025 174.046 174.090 -0.114 0.000 1.793 104 c CA -0.540 55.569 56.329 -0.367 0.000 1.747 104 c CB 1.579 43.830 42.510 -0.432 0.000 2.128 104 c HN 0.419 nan 8.230 nan 0.000 0.472 105 S N 0.577 116.288 115.700 0.019 0.000 2.565 105 S HA 0.819 5.289 4.470 -0.000 0.000 0.269 105 S C -1.329 173.370 174.600 0.165 0.000 1.153 105 S CA -0.610 57.644 58.200 0.090 0.000 0.835 105 S CB 1.378 64.596 63.200 0.031 0.000 1.122 105 S HN 1.283 nan 8.310 nan 0.000 0.462 106 L N -0.621 120.705 121.223 0.172 0.000 2.622 106 L HA 0.741 5.081 4.340 -0.000 0.000 0.258 106 L C -2.372 174.655 176.870 0.262 0.000 0.996 106 L CA -1.198 53.748 54.840 0.176 0.000 0.858 106 L CB 1.179 43.299 42.059 0.101 0.000 1.449 106 L HN 0.636 nan 8.230 nan 0.000 0.411 107 L N 1.859 123.243 121.223 0.268 0.000 2.344 107 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 107 L C -0.054 176.966 176.870 0.249 0.000 1.035 107 L CA -0.272 54.790 54.840 0.370 0.000 0.807 107 L CB 1.464 43.803 42.059 0.466 0.000 1.237 107 L HN 0.657 nan 8.230 nan 0.000 0.442 108 K N 0.943 121.397 120.400 0.090 0.000 2.324 108 K HA 0.292 4.612 4.320 -0.000 0.000 0.253 108 K C 0.536 176.794 176.600 -0.570 0.000 0.932 108 K CA -0.632 55.541 56.287 -0.190 0.000 0.799 108 K CB 2.485 34.730 32.500 -0.425 0.000 1.154 108 K HN 0.420 nan 8.250 nan 0.000 0.425 109 K N 1.816 121.849 120.400 -0.612 0.000 2.020 109 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 109 K C 0.728 177.034 176.600 -0.489 0.000 1.050 109 K CA 2.070 57.861 56.287 -0.825 0.000 0.929 109 K CB 0.154 32.495 32.500 -0.266 0.000 0.714 109 K HN 0.521 nan 8.250 nan 0.000 0.443 110 E N -0.529 119.507 120.200 -0.273 0.000 2.279 110 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 110 E C 1.317 177.827 176.600 -0.151 0.000 1.028 110 E CA 1.808 58.105 56.400 -0.170 0.000 0.830 110 E CB -0.139 29.478 29.700 -0.138 0.000 0.736 110 E HN 0.189 nan 8.360 nan 0.000 0.478 111 T N -1.976 112.460 114.554 -0.197 0.000 3.132 111 T HA 0.354 4.704 4.350 -0.000 0.000 0.274 111 T C 0.802 175.451 174.700 -0.086 0.000 1.011 111 T CA 0.442 62.500 62.100 -0.070 0.000 0.899 111 T CB 0.372 69.285 68.868 0.076 0.000 1.089 111 T HN 0.356 nan 8.240 nan 0.000 0.543 112 G N 1.566 110.242 108.800 -0.206 0.000 2.143 112 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 112 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 112 G C 0.470 175.389 174.900 0.031 0.000 0.991 112 G CA -0.076 44.964 45.100 -0.101 0.000 0.689 112 G HN 0.612 nan 8.290 nan 0.000 0.522 113 F N -2.652 117.333 119.950 0.059 0.000 3.091 113 F HA -0.220 4.307 4.527 -0.000 0.000 0.288 113 F C 1.666 177.532 175.800 0.111 0.000 0.907 113 F CA 1.205 59.254 58.000 0.081 0.000 1.028 113 F CB -0.971 38.042 39.000 0.021 0.000 1.022 113 F HN 0.336 nan 8.300 nan 0.000 0.665 114 R N 0.134 120.750 120.500 0.193 0.000 2.446 114 R HA 0.268 4.608 4.340 -0.000 0.000 0.254 114 R C 0.694 177.037 176.300 0.073 0.000 0.918 114 R CA 0.408 56.590 56.100 0.136 0.000 1.069 114 R CB 0.509 30.849 30.300 0.067 0.000 1.194 114 R HN 0.337 nan 8.270 nan 0.000 0.534 115 K N -0.747 119.726 120.400 0.120 0.000 2.349 115 K HA 0.391 4.710 4.320 -0.000 0.000 0.243 115 K C -0.698 175.964 176.600 0.104 0.000 1.058 115 K CA -0.822 55.408 56.287 -0.095 0.000 0.871 115 K CB 1.038 33.345 32.500 -0.322 0.000 1.337 115 K HN -0.242 nan 8.250 nan 0.000 0.469 116 W N 1.235 122.405 121.300 -0.218 0.000 2.390 116 W HA 0.402 5.062 4.660 -0.000 0.000 0.312 116 W C -0.607 175.654 176.519 -0.429 0.000 1.123 116 W CA -0.895 56.367 57.345 -0.138 0.000 1.202 116 W CB -0.329 29.096 29.460 -0.057 0.000 1.251 116 W HN 0.338 nan 8.180 nan 0.000 0.511 117 F N 1.278 121.354 119.950 0.209 0.000 2.495 117 F HA 0.430 4.957 4.527 -0.000 0.000 0.327 117 F C 0.437 176.274 175.800 0.062 0.000 1.103 117 F CA -1.261 56.794 58.000 0.092 0.000 0.949 117 F CB 1.095 40.101 39.000 0.010 0.000 1.142 117 F HN -0.204 nan 8.300 nan 0.000 0.457 118 V N 2.713 122.754 119.914 0.211 0.000 2.843 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 118 V C 0.188 176.344 176.094 0.104 0.000 1.065 118 V CA 0.028 62.398 62.300 0.116 0.000 1.116 118 V CB 0.993 32.864 31.823 0.081 0.000 0.968 118 V HN 0.924 nan 8.190 nan 0.000 0.487 119 A N 3.214 126.063 122.820 0.048 0.000 2.612 119 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 119 A C -0.375 177.209 177.584 -0.000 0.000 1.075 119 A CA -0.287 51.770 52.037 0.035 0.000 0.680 119 A CB 1.542 20.574 19.000 0.053 0.000 1.279 119 A HN 0.817 nan 8.150 nan 0.000 0.411 120 S N -0.436 115.262 115.700 -0.003 0.000 2.562 120 S HA 0.171 4.641 4.470 -0.000 0.000 0.281 120 S C 0.921 175.519 174.600 -0.003 0.000 1.333 120 S CA 0.036 58.225 58.200 -0.019 0.000 1.052 120 S CB -0.057 63.130 63.200 -0.023 0.000 0.884 120 S HN 0.951 nan 8.310 nan 0.000 0.506 121 c N 4.647 123.228 118.600 -0.030 0.000 2.576 121 c HA 0.178 4.748 4.570 -0.000 0.000 0.267 121 c C 1.710 175.835 174.090 0.058 0.000 1.364 121 c CA -0.309 56.021 56.329 0.002 0.000 1.723 121 c CB -2.258 40.203 42.510 -0.081 0.000 1.778 121 c HN 0.880 nan 8.230 nan 0.000 0.572 122 I N -1.317 119.274 120.570 0.035 0.000 4.018 122 I HA 0.343 4.513 4.170 -0.000 0.000 0.337 122 I C 1.205 177.348 176.117 0.044 0.000 1.327 122 I CA -0.107 61.218 61.300 0.041 0.000 1.100 122 I CB -0.543 37.470 38.000 0.022 0.000 1.025 122 I HN 0.070 nan 8.210 nan 0.000 0.396 123 G N 2.130 110.962 108.800 0.053 0.000 2.414 123 G HA2 0.182 4.142 3.960 -0.000 0.000 0.236 123 G HA3 0.182 4.142 3.960 -0.000 0.000 0.236 123 G C -0.418 174.520 174.900 0.062 0.000 1.293 123 G CA -0.307 44.828 45.100 0.060 0.000 0.869 123 G HN 0.328 nan 8.290 nan 0.000 0.556 124 K N 1.775 122.200 120.400 0.043 0.000 2.334 124 K HA 0.472 4.792 4.320 -0.000 0.000 0.265 124 K C 0.014 176.608 176.600 -0.010 0.000 1.039 124 K CA -0.202 56.098 56.287 0.023 0.000 0.920 124 K CB 1.111 33.621 32.500 0.016 0.000 1.160 124 K HN 0.595 nan 8.250 nan 0.000 0.451 125 I N -0.748 119.811 120.570 -0.018 0.000 3.006 125 I HA 0.576 4.746 4.170 -0.000 0.000 0.306 125 I C -2.834 173.223 176.117 -0.100 0.000 1.250 125 I CA -3.037 58.200 61.300 -0.106 0.000 0.996 125 I CB 2.327 40.346 38.000 0.032 0.000 1.261 125 I HN 0.273 nan 8.210 nan 0.000 0.442 126 P HA 0.267 nan 4.420 nan 0.000 0.272 126 P C -1.173 176.138 177.300 0.018 0.000 1.254 126 P CA 0.419 63.337 63.100 -0.303 0.000 0.795 126 P CB 0.359 31.763 31.700 -0.493 0.000 1.022 127 F N -3.508 116.389 119.950 -0.088 0.000 2.741 127 F HA 0.614 5.141 4.527 -0.000 0.000 0.313 127 F C -1.750 174.069 175.800 0.032 0.000 1.153 127 F CA -1.428 56.551 58.000 -0.034 0.000 0.931 127 F CB 0.618 39.581 39.000 -0.061 0.000 1.335 127 F HN -0.017 nan 8.300 nan 0.000 0.460 128 V N 1.541 121.604 119.914 0.248 0.000 2.409 128 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 128 V C -0.353 175.961 176.094 0.368 0.000 1.020 128 V CA -0.717 61.694 62.300 0.186 0.000 0.848 128 V CB 1.237 33.126 31.823 0.111 0.000 0.990 128 V HN 1.068 nan 8.190 nan 0.000 0.430 129 c N 4.404 123.273 118.600 0.448 0.000 2.443 129 c HA 0.709 5.279 4.570 -0.000 0.000 0.369 129 c C 0.221 174.617 174.090 0.510 0.000 1.241 129 c CA -0.709 55.929 56.329 0.515 0.000 2.413 129 c CB 0.739 43.691 42.510 0.735 0.000 2.451 129 c HN 0.944 nan 8.230 nan 0.000 0.595 130 K N 1.268 121.945 120.400 0.461 0.000 2.525 130 K HA 0.681 5.001 4.320 -0.000 0.000 0.254 130 K C -1.417 175.382 176.600 0.330 0.000 0.934 130 K CA -0.331 56.072 56.287 0.192 0.000 0.802 130 K CB 1.429 33.882 32.500 -0.080 0.000 1.295 130 K HN 0.782 nan 8.250 nan 0.000 0.433 131 F N 1.239 121.234 119.950 0.076 0.000 2.686 131 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 131 F C -3.074 172.809 175.800 0.139 0.000 1.128 131 F CA -2.195 55.857 58.000 0.087 0.000 0.946 131 F CB 1.868 40.862 39.000 -0.009 0.000 1.336 131 F HN 0.255 nan 8.300 nan 0.000 0.457 132 P HA 0.376 nan 4.420 nan 0.000 0.303 132 P C -2.929 174.453 177.300 0.138 0.000 1.370 132 P CA -1.668 61.453 63.100 0.035 0.000 0.854 132 P CB 1.493 33.218 31.700 0.042 0.000 0.946 133 P HA 0.207 nan 4.420 nan 0.000 0.274 133 P C -0.555 176.767 177.300 0.037 0.000 1.246 133 P CA -0.148 63.018 63.100 0.110 0.000 0.795 133 P CB 1.075 32.770 31.700 -0.008 0.000 1.006 134 Q N -0.246 119.586 119.800 0.054 0.000 2.274 134 Q HA 0.511 4.851 4.340 -0.000 0.000 0.260 134 Q C -0.648 175.350 176.000 -0.004 0.000 0.974 134 Q CA -0.525 55.284 55.803 0.011 0.000 0.876 134 Q CB 1.681 30.431 28.738 0.020 0.000 1.297 134 Q HN 0.456 nan 8.270 nan 0.000 0.446 135 C N 0.000 119.284 119.300 -0.026 0.000 2.653 135 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 135 C CA 0.000 59.010 59.018 -0.013 0.000 1.963 135 C CB 0.000 27.710 27.740 -0.050 0.000 2.134 135 C HN 0.000 nan 8.230 nan 0.000 0.568