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 3e6q_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXPHLV IEATANLRLE TSPGELLEQA NAALFASGQF GEADIKSRFV DATA SEQUENCE TLEAYRQGTA AVERAYLHAC LSILDGRDAA TRQALGESLC EVLAGAVAGG DATA SEQUENCE GEEGVQVSVE VREXERASYA KRVVAR 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.860 176.870 -0.016 0.000 1.165 -4 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 -4 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 -3 Y N 5.853 126.275 120.300 0.202 0.000 2.326 -3 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 -3 Y C -0.042 176.047 175.900 0.314 0.000 1.023 -3 Y CA -0.011 58.219 58.100 0.216 0.000 1.143 -3 Y CB 1.383 39.909 38.460 0.110 0.000 1.183 -3 Y HN 0.529 nan 8.280 nan 0.000 0.485 -2 F N -0.494 119.567 119.950 0.185 0.000 2.654 -2 F HA 0.464 4.990 4.527 -0.000 0.000 0.308 -2 F C 0.204 176.093 175.800 0.149 0.000 1.108 -2 F CA -1.085 56.997 58.000 0.137 0.000 0.957 -2 F CB 1.493 40.544 39.000 0.084 0.000 1.309 -2 F HN 0.347 nan 8.300 nan 0.000 0.446 -1 Q N 2.028 121.891 119.800 0.106 0.000 2.083 -1 Q HA 0.309 4.649 4.340 -0.000 0.000 0.198 -1 Q C 1.078 177.051 176.000 -0.046 0.000 0.969 -1 Q CA 1.164 56.974 55.803 0.013 0.000 0.838 -1 Q CB -0.208 28.601 28.738 0.119 0.000 0.900 -1 Q HN 1.188 nan 8.270 nan 0.000 0.436 3 H N 0.437 119.444 119.070 -0.104 0.000 2.459 3 H HA 0.574 5.130 4.556 -0.000 0.000 0.332 3 H C -0.817 174.473 175.328 -0.064 0.000 1.094 3 H CA -0.510 55.510 56.048 -0.047 0.000 1.224 3 H CB 2.561 32.328 29.762 0.007 0.000 1.449 3 H HN 0.270 nan 8.280 nan 0.000 0.484 4 L N 4.222 125.477 121.223 0.053 0.000 2.376 4 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 4 L C -1.334 175.556 176.870 0.033 0.000 0.987 4 L CA -0.644 54.203 54.840 0.012 0.000 0.828 4 L CB 1.543 43.588 42.059 -0.023 0.000 1.249 4 L HN 0.285 nan 8.230 nan 0.000 0.409 5 V N 6.656 126.576 119.914 0.010 0.000 2.409 5 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 5 V C 0.025 176.093 176.094 -0.042 0.000 1.020 5 V CA -0.412 61.889 62.300 0.001 0.000 0.848 5 V CB 1.465 33.292 31.823 0.006 0.000 0.990 5 V HN 0.614 nan 8.190 nan 0.000 0.430 6 I N 4.313 124.855 120.570 -0.047 0.000 2.354 6 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 6 I C -0.004 175.929 176.117 -0.307 0.000 0.989 6 I CA -0.347 60.889 61.300 -0.106 0.000 1.188 6 I CB 1.631 39.657 38.000 0.044 0.000 1.342 6 I HN 0.607 nan 8.210 nan 0.000 0.457 7 E N 5.099 125.151 120.200 -0.247 0.000 2.199 7 E HA 0.720 5.070 4.350 -0.000 0.000 0.265 7 E C -1.048 175.370 176.600 -0.303 0.000 0.882 7 E CA -0.770 55.454 56.400 -0.293 0.000 0.759 7 E CB 2.425 32.097 29.700 -0.046 0.000 1.148 7 E HN 0.681 nan 8.360 nan 0.000 0.412 8 A N 2.133 124.671 122.820 -0.471 0.000 2.356 8 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 8 A C 0.021 177.349 177.584 -0.426 0.000 1.075 8 A CA -0.871 50.958 52.037 -0.347 0.000 0.746 8 A CB 0.953 19.845 19.000 -0.180 0.000 1.221 8 A HN 0.616 nan 8.150 nan 0.000 0.443 9 T N 0.108 114.267 114.554 -0.658 0.000 2.932 9 T HA 0.389 4.739 4.350 -0.000 0.000 0.312 9 T C 1.361 175.718 174.700 -0.571 0.000 1.071 9 T CA 0.136 61.656 62.100 -0.966 0.000 1.128 9 T CB 1.064 68.954 68.868 -1.629 0.000 0.984 9 T HN 1.422 nan 8.240 nan 0.000 0.549 10 A N 2.659 125.211 122.820 -0.446 0.000 2.070 10 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 10 A C 2.170 179.718 177.584 -0.060 0.000 1.159 10 A CA 1.350 53.326 52.037 -0.103 0.000 0.656 10 A CB -0.855 18.193 19.000 0.080 0.000 0.800 10 A HN 0.971 nan 8.150 nan 0.000 0.453 11 N N -0.399 118.236 118.700 -0.108 0.000 2.461 11 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 11 N C 0.156 175.631 175.510 -0.058 0.000 1.134 11 N CA -0.031 53.004 53.050 -0.026 0.000 0.878 11 N CB -0.548 37.979 38.487 0.067 0.000 0.972 11 N HN 0.333 nan 8.380 nan 0.000 0.456 12 L N 1.671 122.827 121.223 -0.111 0.000 2.319 12 L HA 0.263 4.603 4.340 -0.000 0.000 0.280 12 L C -0.044 176.818 176.870 -0.014 0.000 1.099 12 L CA -0.234 54.566 54.840 -0.066 0.000 0.828 12 L CB 0.444 42.450 42.059 -0.089 0.000 1.150 12 L HN 0.026 nan 8.230 nan 0.000 0.442 13 R N 5.684 126.182 120.500 -0.004 0.000 2.312 13 R HA 0.619 4.958 4.340 -0.000 0.000 0.311 13 R C -1.040 175.265 176.300 0.007 0.000 1.004 13 R CA -0.642 55.460 56.100 0.003 0.000 0.902 13 R CB 1.042 31.344 30.300 0.003 0.000 1.073 13 R HN 0.611 nan 8.270 nan 0.000 0.457 14 L N 1.668 122.892 121.223 0.001 0.000 2.319 14 L HA 0.316 4.656 4.340 -0.000 0.000 0.267 14 L C 1.126 177.987 176.870 -0.014 0.000 1.011 14 L CA -0.797 54.041 54.840 -0.002 0.000 0.818 14 L CB 1.785 43.834 42.059 -0.017 0.000 1.316 14 L HN 0.563 nan 8.230 nan 0.000 0.432 15 E N 0.302 120.495 120.200 -0.012 0.000 2.427 15 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 15 E C 0.390 176.974 176.600 -0.028 0.000 1.028 15 E CA 0.477 56.868 56.400 -0.015 0.000 0.864 15 E CB 0.204 29.900 29.700 -0.007 0.000 0.813 15 E HN 0.766 nan 8.360 nan 0.000 0.514 16 T N -1.876 112.652 114.554 -0.043 0.000 2.901 16 T HA 0.421 4.771 4.350 -0.000 0.000 0.293 16 T C 0.243 174.881 174.700 -0.102 0.000 1.084 16 T CA -0.830 61.233 62.100 -0.062 0.000 1.008 16 T CB 2.029 70.862 68.868 -0.058 0.000 1.170 16 T HN -0.033 nan 8.240 nan 0.000 0.509 17 S N 0.889 116.521 115.700 -0.113 0.000 2.580 17 S HA 0.235 4.705 4.470 -0.000 0.000 0.266 17 S C -1.737 172.696 174.600 -0.278 0.000 1.354 17 S CA -0.751 57.349 58.200 -0.166 0.000 1.008 17 S CB -0.085 63.037 63.200 -0.130 0.000 0.898 17 S HN 0.566 nan 8.310 nan 0.000 0.555 18 P HA -0.021 nan 4.420 nan 0.000 0.216 18 P C 1.724 178.792 177.300 -0.386 0.000 1.153 18 P CA 1.720 64.351 63.100 -0.782 0.000 0.858 18 P CB -0.488 30.591 31.700 -1.035 0.000 0.789 19 G N 0.615 109.276 108.800 -0.232 0.000 2.418 19 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 19 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 19 G C 1.405 176.250 174.900 -0.093 0.000 1.158 19 G CA 0.780 45.807 45.100 -0.122 0.000 0.771 19 G HN 0.399 nan 8.290 nan 0.000 0.545 20 E N 0.207 120.347 120.200 -0.100 0.000 2.152 20 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 20 E C 2.390 178.956 176.600 -0.057 0.000 0.983 20 E CA 0.715 57.075 56.400 -0.066 0.000 0.818 20 E CB -0.388 29.278 29.700 -0.056 0.000 0.758 20 E HN 0.368 nan 8.360 nan 0.000 0.467 21 L N 1.530 122.702 121.223 -0.086 0.000 2.046 21 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 21 L C 2.253 179.120 176.870 -0.006 0.000 1.077 21 L CA 1.494 56.307 54.840 -0.044 0.000 0.747 21 L CB -0.423 41.601 42.059 -0.058 0.000 0.896 21 L HN 0.129 nan 8.230 nan 0.000 0.432 22 L N -0.445 120.768 121.223 -0.016 0.000 2.046 22 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 22 L C 2.641 179.515 176.870 0.007 0.000 1.077 22 L CA 1.840 56.690 54.840 0.017 0.000 0.747 22 L CB -0.779 41.292 42.059 0.019 0.000 0.896 22 L HN 0.471 nan 8.230 nan 0.000 0.432 23 E N 0.194 120.389 120.200 -0.008 0.000 2.085 23 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 23 E C 2.129 178.737 176.600 0.012 0.000 0.994 23 E CA 1.469 57.867 56.400 -0.004 0.000 0.801 23 E CB -0.014 29.677 29.700 -0.014 0.000 0.743 23 E HN 0.566 nan 8.360 nan 0.000 0.453 24 Q N -0.113 119.694 119.800 0.012 0.000 2.119 24 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 24 Q C 2.210 178.233 176.000 0.038 0.000 0.972 24 Q CA 1.235 57.052 55.803 0.024 0.000 0.847 24 Q CB -0.114 28.634 28.738 0.017 0.000 0.903 24 Q HN 0.360 nan 8.270 nan 0.000 0.433 25 A N 1.553 124.394 122.820 0.035 0.000 1.877 25 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 25 A C 1.754 179.369 177.584 0.051 0.000 1.186 25 A CA 1.706 53.768 52.037 0.042 0.000 0.620 25 A CB -0.533 18.490 19.000 0.038 0.000 0.822 25 A HN 0.282 nan 8.150 nan 0.000 0.443 26 N N 0.503 119.229 118.700 0.043 0.000 2.120 26 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 26 N C 1.822 177.401 175.510 0.116 0.000 1.024 26 N CA 1.600 54.683 53.050 0.055 0.000 0.852 26 N CB -0.591 37.907 38.487 0.018 0.000 1.003 26 N HN 0.468 nan 8.380 nan 0.000 0.424 27 A N 0.765 123.646 122.820 0.101 0.000 1.908 27 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 27 A C 2.321 180.001 177.584 0.160 0.000 1.181 27 A CA 2.048 54.171 52.037 0.144 0.000 0.627 27 A CB -0.999 18.056 19.000 0.092 0.000 0.818 27 A HN 0.321 nan 8.150 nan 0.000 0.445 28 A N -0.366 122.521 122.820 0.113 0.000 1.902 28 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 28 A C 2.196 179.860 177.584 0.133 0.000 1.181 28 A CA 1.484 53.580 52.037 0.098 0.000 0.623 28 A CB -0.599 18.443 19.000 0.070 0.000 0.818 28 A HN 0.473 nan 8.150 nan 0.000 0.443 29 L N -2.202 119.123 121.223 0.171 0.000 2.017 29 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 29 L C 2.497 179.597 176.870 0.384 0.000 1.073 29 L CA 1.656 56.661 54.840 0.275 0.000 0.745 29 L CB -0.569 41.595 42.059 0.175 0.000 0.894 29 L HN 0.474 nan 8.230 nan 0.000 0.432 30 F N 0.936 120.992 119.950 0.176 0.000 2.171 30 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 30 F C 2.390 178.242 175.800 0.086 0.000 1.090 30 F CA 0.971 59.061 58.000 0.149 0.000 1.293 30 F CB -0.329 38.728 39.000 0.094 0.000 1.013 30 F HN -0.004 nan 8.300 nan 0.000 0.486 31 A N -0.384 122.436 122.820 0.000 0.000 2.070 31 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 31 A C 2.332 179.838 177.584 -0.131 0.000 1.159 31 A CA 1.612 53.590 52.037 -0.098 0.000 0.656 31 A CB -1.309 17.694 19.000 0.005 0.000 0.800 31 A HN 0.508 nan 8.150 nan 0.000 0.453 32 S N -1.177 114.471 115.700 -0.086 0.000 2.419 32 S HA 0.172 4.642 4.470 -0.000 0.000 0.233 32 S C 1.702 176.169 174.600 -0.223 0.000 1.016 32 S CA 1.413 59.539 58.200 -0.122 0.000 0.974 32 S CB -0.864 62.281 63.200 -0.091 0.000 0.786 32 S HN 1.975 nan 8.310 nan 0.000 0.492 33 G N 0.640 109.257 108.800 -0.306 0.000 2.155 33 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 33 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 33 G C 0.708 175.402 174.900 -0.344 0.000 0.983 33 G CA 0.522 45.425 45.100 -0.329 0.000 0.676 33 G HN 0.545 nan 8.290 nan 0.000 0.528 34 Q N -1.270 118.206 119.800 -0.540 0.000 2.356 34 Q HA 0.369 4.709 4.340 -0.000 0.000 0.205 34 Q C 0.245 175.739 176.000 -0.843 0.000 0.901 34 Q CA 0.675 55.996 55.803 -0.803 0.000 0.938 34 Q CB 0.383 28.407 28.738 -1.191 0.000 1.081 34 Q HN 0.587 nan 8.270 nan 0.000 0.517 35 F N -0.614 119.351 119.950 0.025 0.000 2.576 35 F HA 0.615 5.142 4.527 -0.000 0.000 0.313 35 F C 0.875 176.799 175.800 0.206 0.000 1.078 35 F CA -1.760 56.298 58.000 0.098 0.000 0.921 35 F CB 0.953 40.020 39.000 0.112 0.000 1.232 35 F HN -0.193 nan 8.300 nan 0.000 0.459 36 G N 0.812 109.841 108.800 0.381 0.000 2.483 36 G HA2 0.148 4.108 3.960 -0.000 0.000 0.248 36 G HA3 0.148 4.108 3.960 -0.000 0.000 0.248 36 G C 0.729 175.813 174.900 0.307 0.000 1.248 36 G CA -0.213 45.083 45.100 0.326 0.000 0.838 36 G HN 0.754 nan 8.290 nan 0.000 0.566 37 E N 1.697 122.001 120.200 0.174 0.000 2.038 37 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 37 E C 2.463 178.997 176.600 -0.111 0.000 1.000 37 E CA 1.535 57.790 56.400 -0.241 0.000 0.803 37 E CB -0.179 29.223 29.700 -0.496 0.000 0.750 37 E HN 0.469 nan 8.360 nan 0.000 0.448 38 A N 0.604 123.405 122.820 -0.032 0.000 2.235 38 A HA -0.057 4.263 4.320 -0.000 0.000 0.208 38 A C 1.456 179.052 177.584 0.021 0.000 1.172 38 A CA 0.793 52.817 52.037 -0.022 0.000 0.786 38 A CB -0.009 18.979 19.000 -0.019 0.000 0.804 38 A HN 0.167 nan 8.150 nan 0.000 0.479 39 D N -0.310 120.129 120.400 0.065 0.000 2.346 39 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 39 D C 0.268 176.546 176.300 -0.036 0.000 1.001 39 D CA 0.301 54.349 54.000 0.079 0.000 0.871 39 D CB 0.194 41.084 40.800 0.151 0.000 0.943 39 D HN 0.423 nan 8.370 nan 0.000 0.518 40 I N 1.856 122.397 120.570 -0.048 0.000 2.421 40 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 40 I C 0.248 176.302 176.117 -0.105 0.000 1.089 40 I CA 0.304 61.528 61.300 -0.128 0.000 1.354 40 I CB 0.341 38.297 38.000 -0.073 0.000 1.413 40 I HN -0.464 nan 8.210 nan 0.000 0.513 41 K N 5.197 125.509 120.400 -0.147 0.000 2.483 41 K HA 0.515 4.835 4.320 -0.000 0.000 0.256 41 K C -0.950 175.648 176.600 -0.005 0.000 0.961 41 K CA -0.406 55.842 56.287 -0.066 0.000 0.873 41 K CB 1.764 34.221 32.500 -0.070 0.000 1.107 41 K HN 0.472 nan 8.250 nan 0.000 0.432 42 S N 2.730 118.442 115.700 0.019 0.000 2.566 42 S HA 0.588 5.058 4.470 -0.000 0.000 0.298 42 S C -0.912 173.730 174.600 0.069 0.000 1.083 42 S CA -1.102 57.123 58.200 0.041 0.000 0.978 42 S CB 1.427 64.642 63.200 0.025 0.000 1.073 42 S HN 0.613 nan 8.310 nan 0.000 0.491 43 R N 0.860 121.412 120.500 0.087 0.000 2.707 43 R HA 0.568 4.908 4.340 -0.000 0.000 0.272 43 R C -2.051 174.341 176.300 0.154 0.000 1.011 43 R CA -0.735 55.431 56.100 0.111 0.000 0.893 43 R CB 0.814 31.165 30.300 0.086 0.000 1.233 43 R HN 0.600 nan 8.270 nan 0.000 0.464 44 F N 1.340 121.293 119.950 0.006 0.000 2.507 44 F HA 0.627 5.154 4.527 -0.000 0.000 0.325 44 F C -1.309 174.492 175.800 0.002 0.000 1.116 44 F CA -0.917 57.084 58.000 0.001 0.000 0.930 44 F CB 1.924 40.921 39.000 -0.005 0.000 1.146 44 F HN 0.346 nan 8.300 nan 0.000 0.447 45 V N 5.237 124.899 119.914 -0.420 0.000 2.656 45 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 45 V C -0.680 175.135 176.094 -0.464 0.000 1.051 45 V CA -0.300 61.847 62.300 -0.255 0.000 0.893 45 V CB 2.363 34.112 31.823 -0.123 0.000 0.999 45 V HN 0.876 nan 8.190 nan 0.000 0.426 46 T N 7.662 122.120 114.554 -0.160 0.000 2.771 46 T HA 0.478 4.828 4.350 -0.000 0.000 0.291 46 T C -0.151 174.494 174.700 -0.092 0.000 0.954 46 T CA -0.096 61.936 62.100 -0.112 0.000 1.045 46 T CB 0.484 69.384 68.868 0.054 0.000 0.917 46 T HN 0.487 nan 8.240 nan 0.000 0.484 47 L N 4.099 125.240 121.223 -0.136 0.000 2.283 47 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 47 L C 1.481 178.394 176.870 0.072 0.000 1.073 47 L CA -0.240 54.573 54.840 -0.045 0.000 0.822 47 L CB 0.489 42.494 42.059 -0.090 0.000 1.186 47 L HN 0.769 nan 8.230 nan 0.000 0.436 48 E N 2.624 122.885 120.200 0.102 0.000 2.299 48 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 48 E C 0.430 177.129 176.600 0.166 0.000 0.998 48 E CA 0.281 56.762 56.400 0.136 0.000 0.851 48 E CB 0.443 30.185 29.700 0.069 0.000 0.795 48 E HN 0.678 nan 8.360 nan 0.000 0.492 49 A N 1.137 124.050 122.820 0.154 0.000 2.410 49 A HA 0.519 4.839 4.320 -0.000 0.000 0.289 49 A C -1.247 176.387 177.584 0.084 0.000 1.200 49 A CA -0.727 51.329 52.037 0.032 0.000 0.751 49 A CB 0.154 19.154 19.000 0.001 0.000 1.161 49 A HN 0.230 nan 8.150 nan 0.000 0.459 50 Y N -0.451 119.853 120.300 0.007 0.000 2.597 50 Y HA 0.878 5.428 4.550 -0.000 0.000 0.340 50 Y C -0.739 175.203 175.900 0.069 0.000 1.097 50 Y CA -1.316 56.811 58.100 0.045 0.000 1.037 50 Y CB 1.396 39.840 38.460 -0.027 0.000 1.305 50 Y HN 0.674 nan 8.280 nan 0.000 0.463 51 R N 2.210 122.839 120.500 0.216 0.000 2.536 51 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 51 R C -1.995 174.448 176.300 0.239 0.000 1.113 51 R CA -0.637 55.554 56.100 0.152 0.000 0.948 51 R CB 2.276 32.589 30.300 0.021 0.000 1.237 51 R HN 1.003 nan 8.270 nan 0.000 0.441 52 Q N 3.022 122.972 119.800 0.249 0.000 2.372 52 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 52 Q C 0.132 176.179 176.000 0.078 0.000 0.993 52 Q CA 0.540 56.439 55.803 0.160 0.000 0.854 52 Q CB 1.466 30.347 28.738 0.238 0.000 1.231 52 Q HN 0.913 nan 8.270 nan 0.000 0.462 53 G N 2.016 110.834 108.800 0.029 0.000 2.569 53 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.259 53 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.259 53 G C 0.426 175.336 174.900 0.017 0.000 1.263 53 G CA 0.275 45.384 45.100 0.015 0.000 0.928 53 G HN 0.828 nan 8.290 nan 0.000 0.572 54 T N -2.222 112.339 114.554 0.011 0.000 2.964 54 T HA 0.676 5.026 4.350 -0.000 0.000 0.250 54 T C 1.395 176.101 174.700 0.009 0.000 0.982 54 T CA 1.419 63.524 62.100 0.007 0.000 0.959 54 T CB 0.059 68.928 68.868 0.002 0.000 1.141 54 T HN 2.226 nan 8.240 nan 0.000 0.494 55 A N 1.453 124.281 122.820 0.013 0.000 2.466 55 A HA 0.676 4.996 4.320 -0.000 0.000 0.238 55 A C 0.978 178.571 177.584 0.016 0.000 1.074 55 A CA 0.023 52.068 52.037 0.013 0.000 0.774 55 A CB -0.351 18.658 19.000 0.015 0.000 1.015 55 A HN 0.884 nan 8.150 nan 0.000 0.498 56 A N 2.312 125.139 122.820 0.012 0.000 3.063 56 A HA 0.502 4.822 4.320 -0.000 0.000 0.263 56 A C -0.211 177.383 177.584 0.017 0.000 1.736 56 A CA -0.127 51.917 52.037 0.011 0.000 1.408 56 A CB -0.884 18.120 19.000 0.006 0.000 1.108 56 A HN 0.902 nan 8.150 nan 0.000 0.621 57 V N 1.520 121.450 119.914 0.026 0.000 2.638 57 V HA 0.216 4.336 4.120 -0.000 0.000 0.306 57 V C -0.173 175.950 176.094 0.049 0.000 1.052 57 V CA -0.857 61.464 62.300 0.034 0.000 0.885 57 V CB 1.991 33.835 31.823 0.036 0.000 0.999 57 V HN 0.764 nan 8.190 nan 0.000 0.424 58 E N 4.372 124.603 120.200 0.051 0.000 2.290 58 E HA 0.507 4.857 4.350 -0.000 0.000 0.277 58 E C -0.589 176.065 176.600 0.090 0.000 1.035 58 E CA -0.246 56.198 56.400 0.073 0.000 0.873 58 E CB 1.163 30.900 29.700 0.061 0.000 1.029 58 E HN 0.457 nan 8.360 nan 0.000 0.419 59 R N 1.030 121.610 120.500 0.134 0.000 2.698 59 R HA 0.676 5.016 4.340 -0.000 0.000 0.275 59 R C -1.269 175.121 176.300 0.150 0.000 1.001 59 R CA -0.745 55.438 56.100 0.139 0.000 0.896 59 R CB 2.184 32.580 30.300 0.160 0.000 1.218 59 R HN 0.529 nan 8.270 nan 0.000 0.462 60 A N 1.706 124.574 122.820 0.080 0.000 2.413 60 A HA 0.809 5.129 4.320 -0.000 0.000 0.307 60 A C -1.646 175.959 177.584 0.035 0.000 1.087 60 A CA -0.660 51.340 52.037 -0.063 0.000 0.750 60 A CB 1.169 20.117 19.000 -0.088 0.000 1.296 60 A HN 0.721 nan 8.150 nan 0.000 0.423 61 Y N -0.793 119.454 120.300 -0.089 0.000 2.597 61 Y HA 0.810 5.360 4.550 -0.000 0.000 0.340 61 Y C -1.717 174.151 175.900 -0.053 0.000 1.097 61 Y CA -1.836 56.236 58.100 -0.046 0.000 1.037 61 Y CB 1.348 39.795 38.460 -0.023 0.000 1.305 61 Y HN 0.746 nan 8.280 nan 0.000 0.463 62 L N 2.922 124.291 121.223 0.243 0.000 2.438 62 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 62 L C -1.885 175.129 176.870 0.240 0.000 0.972 62 L CA -0.402 54.528 54.840 0.148 0.000 0.831 62 L CB 1.836 43.947 42.059 0.087 0.000 1.273 62 L HN 1.001 nan 8.230 nan 0.000 0.405 63 H N 3.507 122.630 119.070 0.088 0.000 2.806 63 H HA 0.909 5.465 4.556 -0.000 0.000 0.367 63 H C -1.520 173.820 175.328 0.020 0.000 1.136 63 H CA 0.061 56.146 56.048 0.062 0.000 1.178 63 H CB 2.022 31.833 29.762 0.082 0.000 1.718 63 H HN 0.883 nan 8.280 nan 0.000 0.540 64 A N 2.859 125.284 122.820 -0.659 0.000 2.401 64 A HA 0.579 4.899 4.320 -0.000 0.000 0.310 64 A C -1.169 176.038 177.584 -0.628 0.000 1.075 64 A CA -0.496 51.261 52.037 -0.466 0.000 0.746 64 A CB 0.951 19.830 19.000 -0.201 0.000 1.277 64 A HN 0.799 nan 8.150 nan 0.000 0.425 65 C N 3.341 122.472 119.300 -0.282 0.000 2.344 65 C HA 0.664 5.124 4.460 -0.000 0.000 0.326 65 C C -0.927 174.029 174.990 -0.056 0.000 1.201 65 C CA -0.565 58.380 59.018 -0.122 0.000 1.410 65 C CB -0.590 27.152 27.740 0.004 0.000 2.070 65 C HN 0.920 nan 8.230 nan 0.000 0.445 66 L N 6.078 127.273 121.223 -0.046 0.000 2.265 66 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 66 L C 0.048 176.912 176.870 -0.010 0.000 1.058 66 L CA 0.882 55.704 54.840 -0.031 0.000 0.809 66 L CB 1.452 43.492 42.059 -0.032 0.000 1.179 66 L HN 0.729 nan 8.230 nan 0.000 0.429 67 S N 6.645 122.346 115.700 0.001 0.000 2.456 67 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 67 S C -0.291 174.295 174.600 -0.024 0.000 1.089 67 S CA -0.563 57.643 58.200 0.011 0.000 1.101 67 S CB 0.695 63.926 63.200 0.053 0.000 0.995 67 S HN 0.628 nan 8.310 nan 0.000 0.468 68 I N 0.183 120.737 120.570 -0.027 0.000 3.067 68 I HA 0.623 4.793 4.170 -0.000 0.000 0.312 68 I C -0.830 175.245 176.117 -0.070 0.000 1.073 68 I CA -1.488 59.792 61.300 -0.032 0.000 1.016 68 I CB 0.988 39.030 38.000 0.070 0.000 1.227 68 I HN 0.360 nan 8.210 nan 0.000 0.456 69 L N 2.635 123.803 121.223 -0.091 0.000 2.456 69 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 69 L C -0.058 176.784 176.870 -0.048 0.000 1.189 69 L CA -0.375 54.392 54.840 -0.121 0.000 0.846 69 L CB 0.076 42.058 42.059 -0.128 0.000 1.111 69 L HN 0.703 nan 8.230 nan 0.000 0.475 70 D N 1.424 121.797 120.400 -0.045 0.000 2.378 70 D HA 0.237 4.877 4.640 -0.000 0.000 0.238 70 D C 0.974 177.266 176.300 -0.014 0.000 1.180 70 D CA 0.287 54.276 54.000 -0.019 0.000 0.895 70 D CB 1.025 41.818 40.800 -0.012 0.000 1.192 70 D HN 0.743 nan 8.370 nan 0.000 0.438 71 G N -0.060 108.735 108.800 -0.008 0.000 2.211 71 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.201 71 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.201 71 G C 0.260 175.155 174.900 -0.009 0.000 0.997 71 G CA -0.361 44.734 45.100 -0.008 0.000 0.652 71 G HN 0.582 nan 8.290 nan 0.000 0.500 72 R N 1.401 121.897 120.500 -0.006 0.000 2.577 72 R HA 0.502 4.842 4.340 -0.000 0.000 0.269 72 R C 0.351 176.646 176.300 -0.007 0.000 1.084 72 R CA 0.110 56.204 56.100 -0.009 0.000 1.163 72 R CB 0.260 30.558 30.300 -0.005 0.000 1.100 72 R HN 0.581 nan 8.270 nan 0.000 0.547 73 D N -0.627 119.766 120.400 -0.011 0.000 2.423 73 D HA 0.237 4.877 4.640 -0.000 0.000 0.255 73 D C 0.785 177.082 176.300 -0.005 0.000 1.174 73 D CA -0.415 53.580 54.000 -0.009 0.000 1.008 73 D CB 0.389 41.181 40.800 -0.013 0.000 1.101 73 D HN 0.346 nan 8.370 nan 0.000 0.516 74 A N 0.331 123.149 122.820 -0.003 0.000 1.902 74 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 74 A C 2.169 179.753 177.584 0.000 0.000 1.181 74 A CA 2.438 54.475 52.037 0.000 0.000 0.623 74 A CB -1.365 17.635 19.000 -0.000 0.000 0.818 74 A HN 0.710 nan 8.150 nan 0.000 0.443 75 A N -1.011 121.806 122.820 -0.005 0.000 1.902 75 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 75 A C 2.317 179.897 177.584 -0.007 0.000 1.181 75 A CA 2.369 54.402 52.037 -0.007 0.000 0.623 75 A CB -1.314 17.678 19.000 -0.012 0.000 0.818 75 A HN 0.434 nan 8.150 nan 0.000 0.443 76 T N -0.410 114.137 114.554 -0.011 0.000 2.652 76 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 76 T C 2.104 176.809 174.700 0.009 0.000 1.039 76 T CA 1.700 63.792 62.100 -0.013 0.000 1.153 76 T CB -0.246 68.607 68.868 -0.024 0.000 0.863 76 T HN 0.512 nan 8.240 nan 0.000 0.428 77 R N 0.702 121.211 120.500 0.016 0.000 2.081 77 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 77 R C 2.760 179.076 176.300 0.027 0.000 1.131 77 R CA 1.195 57.312 56.100 0.030 0.000 0.960 77 R CB -0.267 30.048 30.300 0.025 0.000 0.856 77 R HN 0.404 nan 8.270 nan 0.000 0.436 78 Q N 0.607 120.417 119.800 0.017 0.000 2.084 78 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 78 Q C 1.956 177.966 176.000 0.017 0.000 0.978 78 Q CA 1.893 57.705 55.803 0.015 0.000 0.844 78 Q CB -0.047 28.696 28.738 0.009 0.000 0.898 78 Q HN 0.358 nan 8.270 nan 0.000 0.426 79 A N 0.907 123.735 122.820 0.013 0.000 1.902 79 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 79 A C 2.225 179.825 177.584 0.026 0.000 1.181 79 A CA 1.136 53.181 52.037 0.012 0.000 0.623 79 A CB -0.678 18.321 19.000 -0.001 0.000 0.818 79 A HN 0.416 nan 8.150 nan 0.000 0.443 80 L N -0.681 120.567 121.223 0.042 0.000 2.046 80 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 80 L C 2.844 179.747 176.870 0.054 0.000 1.077 80 L CA 1.204 56.089 54.840 0.074 0.000 0.747 80 L CB -0.795 41.339 42.059 0.125 0.000 0.896 80 L HN 0.485 nan 8.230 nan 0.000 0.432 81 G N -0.785 108.038 108.800 0.038 0.000 2.418 81 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 81 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 81 G C 1.473 176.386 174.900 0.022 0.000 1.158 81 G CA 0.593 45.707 45.100 0.024 0.000 0.771 81 G HN 0.247 nan 8.290 nan 0.000 0.545 82 E N 1.105 121.319 120.200 0.023 0.000 2.077 82 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 82 E C 2.924 179.538 176.600 0.022 0.000 0.989 82 E CA 1.325 57.737 56.400 0.020 0.000 0.800 82 E CB -0.327 29.383 29.700 0.016 0.000 0.746 82 E HN 0.469 nan 8.360 nan 0.000 0.452 83 S N -0.148 115.568 115.700 0.027 0.000 2.370 83 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 83 S C 2.102 176.722 174.600 0.033 0.000 1.033 83 S CA 1.232 59.451 58.200 0.031 0.000 1.011 83 S CB -0.622 62.602 63.200 0.040 0.000 0.852 83 S HN 0.296 nan 8.310 nan 0.000 0.457 84 L N 0.504 121.746 121.223 0.032 0.000 2.093 84 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 84 L C 3.060 179.942 176.870 0.020 0.000 1.085 84 L CA 1.099 55.954 54.840 0.026 0.000 0.755 84 L CB -0.774 41.293 42.059 0.014 0.000 0.904 84 L HN 0.542 nan 8.230 nan 0.000 0.435 85 C N 0.521 119.832 119.300 0.018 0.000 2.425 85 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 85 C C 2.617 177.622 174.990 0.025 0.000 1.280 85 C CA 1.075 60.106 59.018 0.021 0.000 1.744 85 C CB -0.599 27.153 27.740 0.021 0.000 1.989 85 C HN 0.515 nan 8.230 nan 0.000 0.491 86 E N -0.283 119.931 120.200 0.024 0.000 2.058 86 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 86 E C 2.170 178.785 176.600 0.025 0.000 0.997 86 E CA 1.776 58.189 56.400 0.023 0.000 0.801 86 E CB -0.155 29.558 29.700 0.021 0.000 0.746 86 E HN 0.549 nan 8.360 nan 0.000 0.450 87 V N 0.993 120.924 119.914 0.027 0.000 2.261 87 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 87 V C 2.253 178.366 176.094 0.032 0.000 1.047 87 V CA 1.473 63.790 62.300 0.029 0.000 1.015 87 V CB -0.409 31.434 31.823 0.033 0.000 0.642 87 V HN 0.189 nan 8.190 nan 0.000 0.446 88 L N 0.366 121.610 121.223 0.036 0.000 2.017 88 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 88 L C 2.607 179.503 176.870 0.043 0.000 1.073 88 L CA 2.327 57.194 54.840 0.046 0.000 0.745 88 L CB -1.203 40.883 42.059 0.045 0.000 0.894 88 L HN 0.295 nan 8.230 nan 0.000 0.432 89 A N -0.552 122.290 122.820 0.037 0.000 1.933 89 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 89 A C 2.410 180.011 177.584 0.029 0.000 1.175 89 A CA 1.621 53.679 52.037 0.035 0.000 0.628 89 A CB -1.385 17.634 19.000 0.031 0.000 0.814 89 A HN 0.447 nan 8.150 nan 0.000 0.444 90 G N -0.760 108.056 108.800 0.025 0.000 2.448 90 G HA2 0.043 4.003 3.960 -0.000 0.000 0.219 90 G HA3 0.043 4.003 3.960 -0.000 0.000 0.219 90 G C 1.485 176.395 174.900 0.018 0.000 1.127 90 G CA 1.201 46.313 45.100 0.020 0.000 0.766 90 G HN 0.827 nan 8.290 nan 0.000 0.552 91 A N -0.291 122.543 122.820 0.023 0.000 2.169 91 A HA 0.475 4.795 4.320 -0.000 0.000 0.212 91 A C 0.961 178.558 177.584 0.021 0.000 1.153 91 A CA 0.025 52.073 52.037 0.019 0.000 0.756 91 A CB 0.140 19.154 19.000 0.025 0.000 0.813 91 A HN 0.142 nan 8.150 nan 0.000 0.471 92 V N 0.454 120.384 119.914 0.027 0.000 2.508 92 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 92 V C 1.410 177.514 176.094 0.018 0.000 1.041 92 V CA 0.402 62.718 62.300 0.026 0.000 1.016 92 V CB 0.819 32.661 31.823 0.032 0.000 0.984 92 V HN 0.460 nan 8.190 nan 0.000 0.478 93 A N 4.036 126.864 122.820 0.013 0.000 1.887 93 A HA 0.689 5.009 4.320 -0.000 0.000 0.210 93 A C 1.042 178.633 177.584 0.012 0.000 1.221 93 A CA 0.907 52.950 52.037 0.010 0.000 0.635 93 A CB -0.038 18.965 19.000 0.005 0.000 0.881 93 A HN 1.379 nan 8.150 nan 0.000 0.456 94 G N -3.565 105.242 108.800 0.012 0.000 2.325 94 G HA2 0.577 4.537 3.960 -0.000 0.000 0.297 94 G HA3 0.577 4.537 3.960 -0.000 0.000 0.297 94 G C -0.616 174.290 174.900 0.009 0.000 1.448 94 G CA 0.132 45.240 45.100 0.013 0.000 0.838 94 G HN 1.491 nan 8.290 nan 0.000 0.579 95 G N -1.524 107.284 108.800 0.012 0.000 2.596 95 G HA2 0.813 4.773 3.960 -0.000 0.000 0.296 95 G HA3 0.813 4.773 3.960 -0.000 0.000 0.296 95 G C 0.469 175.383 174.900 0.024 0.000 1.513 95 G CA 1.391 46.496 45.100 0.008 0.000 0.851 95 G HN 2.613 nan 8.290 nan 0.000 0.548 96 G N 0.858 109.679 108.800 0.035 0.000 2.601 96 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.252 96 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.252 96 G C 0.769 175.693 174.900 0.040 0.000 1.294 96 G CA 1.174 46.304 45.100 0.051 0.000 0.912 96 G HN 1.886 nan 8.290 nan 0.000 0.574 97 E N 0.114 120.340 120.200 0.043 0.000 2.526 97 E HA 0.349 4.699 4.350 -0.000 0.000 0.208 97 E C 0.767 177.386 176.600 0.032 0.000 0.997 97 E CA 0.720 57.141 56.400 0.033 0.000 0.961 97 E CB 0.179 29.898 29.700 0.031 0.000 1.030 97 E HN 0.900 nan 8.360 nan 0.000 0.483 98 E N -0.016 120.206 120.200 0.037 0.000 2.415 98 E HA 0.505 4.855 4.350 -0.000 0.000 0.255 98 E C 0.128 176.750 176.600 0.036 0.000 0.936 98 E CA -1.186 55.235 56.400 0.034 0.000 0.876 98 E CB 0.288 30.010 29.700 0.035 0.000 1.696 98 E HN 0.024 nan 8.360 nan 0.000 0.435 99 G N -0.169 108.652 108.800 0.035 0.000 2.664 99 G HA2 0.366 4.326 3.960 -0.000 0.000 0.242 99 G HA3 0.366 4.326 3.960 -0.000 0.000 0.242 99 G C -0.544 174.384 174.900 0.048 0.000 1.225 99 G CA -0.472 44.649 45.100 0.036 0.000 0.849 99 G HN 0.190 nan 8.290 nan 0.000 0.581 100 V N 1.508 121.451 119.914 0.049 0.000 2.384 100 V HA 0.218 4.338 4.120 -0.000 0.000 0.287 100 V C 0.188 176.326 176.094 0.073 0.000 1.020 100 V CA -0.525 61.813 62.300 0.064 0.000 0.850 100 V CB 1.315 33.168 31.823 0.051 0.000 0.987 100 V HN 0.766 nan 8.190 nan 0.000 0.436 101 Q N 3.171 123.028 119.800 0.095 0.000 2.296 101 Q HA 0.432 4.772 4.340 -0.000 0.000 0.262 101 Q C -0.831 175.236 176.000 0.112 0.000 0.981 101 Q CA -0.187 55.667 55.803 0.084 0.000 0.905 101 Q CB 1.793 30.567 28.738 0.059 0.000 1.186 101 Q HN 0.582 nan 8.270 nan 0.000 0.399 102 V N 2.501 122.467 119.914 0.088 0.000 2.459 102 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 102 V C -0.209 175.942 176.094 0.095 0.000 1.029 102 V CA -0.497 61.861 62.300 0.096 0.000 0.874 102 V CB 1.619 33.483 31.823 0.069 0.000 0.985 102 V HN 0.904 nan 8.190 nan 0.000 0.438 103 S N 3.323 119.105 115.700 0.137 0.000 2.588 103 S HA 0.902 5.372 4.470 -0.000 0.000 0.275 103 S C -1.192 173.455 174.600 0.079 0.000 1.130 103 S CA -0.830 57.462 58.200 0.152 0.000 0.855 103 S CB 2.200 65.542 63.200 0.236 0.000 1.116 103 S HN 0.448 nan 8.310 nan 0.000 0.472 104 V N 1.293 121.225 119.914 0.030 0.000 2.623 104 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 104 V C -0.497 175.594 176.094 -0.006 0.000 1.054 104 V CA -0.554 61.698 62.300 -0.080 0.000 0.882 104 V CB 1.515 33.309 31.823 -0.048 0.000 1.002 104 V HN 1.039 nan 8.190 nan 0.000 0.424 105 E N 3.537 123.723 120.200 -0.023 0.000 2.191 105 E HA 0.653 5.003 4.350 -0.000 0.000 0.278 105 E C -1.521 175.083 176.600 0.006 0.000 0.972 105 E CA -0.533 55.895 56.400 0.047 0.000 0.804 105 E CB 2.021 31.793 29.700 0.120 0.000 1.110 105 E HN 0.477 nan 8.360 nan 0.000 0.394 106 V N 5.714 125.640 119.914 0.020 0.000 2.357 106 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 106 V C -0.017 176.091 176.094 0.023 0.000 1.018 106 V CA -0.613 61.698 62.300 0.019 0.000 0.841 106 V CB 0.854 32.693 31.823 0.026 0.000 0.991 106 V HN 0.704 nan 8.190 nan 0.000 0.437 107 R N 3.289 123.801 120.500 0.020 0.000 2.873 107 R HA 0.850 5.190 4.340 -0.000 0.000 0.264 107 R C -0.738 175.568 176.300 0.010 0.000 1.026 107 R CA -0.935 55.176 56.100 0.018 0.000 1.002 107 R CB 2.346 32.660 30.300 0.023 0.000 1.174 107 R HN 0.562 nan 8.270 nan 0.000 0.488 111 R N 2.645 123.153 120.500 0.013 0.000 2.148 111 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 111 R C 1.545 177.895 176.300 0.082 0.000 1.088 111 R CA 1.360 57.478 56.100 0.031 0.000 0.985 111 R CB -0.121 30.174 30.300 -0.010 0.000 0.880 111 R HN 0.270 nan 8.270 nan 0.000 0.451 112 A N 1.587 124.441 122.820 0.058 0.000 2.019 112 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 112 A C 2.055 179.680 177.584 0.068 0.000 1.164 112 A CA 1.593 53.663 52.037 0.055 0.000 0.644 112 A CB -0.295 18.727 19.000 0.037 0.000 0.805 112 A HN 0.600 nan 8.150 nan 0.000 0.449 113 S N -2.966 112.786 115.700 0.088 0.000 2.539 113 S HA 0.225 4.695 4.470 -0.000 0.000 0.221 113 S C 0.156 174.828 174.600 0.119 0.000 0.987 113 S CA -0.507 57.743 58.200 0.082 0.000 0.929 113 S CB -0.432 62.807 63.200 0.064 0.000 0.832 113 S HN 0.373 nan 8.310 nan 0.000 0.492 114 Y N 3.377 123.681 120.300 0.007 0.000 2.436 114 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 114 Y C 0.189 176.091 175.900 0.004 0.000 1.049 114 Y CA -1.044 57.062 58.100 0.009 0.000 1.294 114 Y CB 0.136 38.602 38.460 0.010 0.000 1.179 114 Y HN 0.347 nan 8.280 nan 0.000 0.520 115 A N 7.768 130.376 122.820 -0.354 0.000 2.305 115 A HA 0.757 5.077 4.320 -0.000 0.000 0.322 115 A C -1.048 176.307 177.584 -0.380 0.000 1.187 115 A CA -0.804 51.083 52.037 -0.250 0.000 0.825 115 A CB 0.602 19.513 19.000 -0.148 0.000 1.164 115 A HN 0.766 nan 8.150 nan 0.000 0.498 116 K N 1.757 122.047 120.400 -0.184 0.000 2.546 116 K HA 0.797 5.117 4.320 -0.000 0.000 0.264 116 K C -1.260 175.425 176.600 0.141 0.000 0.937 116 K CA -0.923 55.327 56.287 -0.061 0.000 0.833 116 K CB 2.019 34.441 32.500 -0.129 0.000 1.378 116 K HN 0.669 nan 8.250 nan 0.000 0.432 117 R N 0.963 121.632 120.500 0.281 0.000 2.710 117 R HA 0.432 4.772 4.340 -0.000 0.000 0.270 117 R C -1.517 174.853 176.300 0.116 0.000 1.021 117 R CA -1.114 55.125 56.100 0.231 0.000 0.889 117 R CB 2.610 32.956 30.300 0.077 0.000 1.243 117 R HN 0.396 nan 8.270 nan 0.000 0.464 118 V N 2.395 122.262 119.914 -0.079 0.000 2.384 118 V HA 0.285 4.405 4.120 -0.000 0.000 0.287 118 V C -0.216 175.812 176.094 -0.110 0.000 1.020 118 V CA -0.773 61.396 62.300 -0.218 0.000 0.850 118 V CB 1.801 33.356 31.823 -0.446 0.000 0.987 118 V HN 0.428 nan 8.190 nan 0.000 0.436 119 V N 5.233 125.100 119.914 -0.078 0.000 2.368 119 V HA 0.493 4.613 4.120 -0.000 0.000 0.266 119 V C 0.905 176.962 176.094 -0.062 0.000 1.045 119 V CA -0.402 61.866 62.300 -0.053 0.000 0.899 119 V CB 1.154 32.957 31.823 -0.033 0.000 1.006 119 V HN 0.993 nan 8.190 nan 0.000 0.470 120 A N 6.497 129.282 122.820 -0.058 0.000 2.483 120 A HA 0.298 4.618 4.320 -0.000 0.000 0.238 120 A C 0.850 178.407 177.584 -0.045 0.000 1.070 120 A CA 0.004 52.006 52.037 -0.057 0.000 0.770 120 A CB 0.161 19.133 19.000 -0.047 0.000 1.008 120 A HN 0.792 nan 8.150 nan 0.000 0.497 121 R N 0.000 120.473 120.500 -0.045 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 121 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 121 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535