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 2f99_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEQIAAVRRM VEAYNTGKTD DVADYIHPEY MNPGTLEFTS LRGPELFAIN DATA SEQUENCE VAWVKKTFSE EARLEEVGIE ERADWVRARL VLYGRHVGEM VGMAPTGRLF DATA SEQUENCE SGEQIHLLHF VDGKIHHHRD WPDYQGTYRQ LGEPWPETEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.541 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 2 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 3 E N 2.472 122.602 120.200 -0.117 0.000 2.150 3 E HA -0.139 4.208 4.350 -0.006 0.000 0.193 3 E C 1.641 178.136 176.600 -0.175 0.000 0.985 3 E CA 1.062 57.395 56.400 -0.112 0.000 0.814 3 E CB 0.035 29.681 29.700 -0.090 0.000 0.752 3 E HN 0.693 nan 8.360 nan 0.000 0.466 4 Q N 0.404 119.994 119.800 -0.350 0.000 2.050 4 Q HA -0.141 4.196 4.340 -0.006 0.000 0.202 4 Q C 2.292 178.152 176.000 -0.233 0.000 0.980 4 Q CA 1.113 56.506 55.803 -0.683 0.000 0.840 4 Q CB -0.083 28.043 28.738 -1.020 0.000 0.898 4 Q HN 0.346 nan 8.270 nan 0.000 0.424 5 I N 0.668 121.150 120.570 -0.146 0.000 2.286 5 I HA -0.257 3.909 4.170 -0.006 0.000 0.248 5 I C 2.437 178.529 176.117 -0.042 0.000 1.115 5 I CA 0.772 62.042 61.300 -0.051 0.000 1.392 5 I CB -0.437 37.538 38.000 -0.042 0.000 1.065 5 I HN 0.164 nan 8.210 nan 0.000 0.418 6 A N 0.996 123.781 122.820 -0.060 0.000 1.883 6 A HA -0.221 4.096 4.320 -0.006 0.000 0.217 6 A C 2.574 180.103 177.584 -0.090 0.000 1.186 6 A CA 2.069 54.068 52.037 -0.063 0.000 0.624 6 A CB -0.864 18.102 19.000 -0.056 0.000 0.822 6 A HN 0.434 nan 8.150 nan 0.000 0.444 7 A N -0.664 122.130 122.820 -0.044 0.000 1.902 7 A HA -0.016 4.300 4.320 -0.006 0.000 0.217 7 A C 2.232 179.704 177.584 -0.187 0.000 1.181 7 A CA 1.855 53.850 52.037 -0.070 0.000 0.623 7 A CB -0.991 18.162 19.000 0.255 0.000 0.818 7 A HN 0.437 nan 8.150 nan 0.000 0.443 8 V N -0.112 119.802 119.914 -0.001 0.000 2.407 8 V HA -0.264 3.852 4.120 -0.006 0.000 0.248 8 V C 2.609 178.640 176.094 -0.104 0.000 1.055 8 V CA 2.238 64.514 62.300 -0.039 0.000 1.049 8 V CB -0.831 31.026 31.823 0.057 0.000 0.662 8 V HN 0.518 nan 8.190 nan 0.000 0.455 9 R N -0.389 120.051 120.500 -0.099 0.000 2.120 9 R HA -0.096 4.240 4.340 -0.006 0.000 0.234 9 R C 2.554 178.770 176.300 -0.140 0.000 1.123 9 R CA 1.270 57.316 56.100 -0.089 0.000 0.975 9 R CB -0.276 29.986 30.300 -0.064 0.000 0.866 9 R HN 0.489 nan 8.270 nan 0.000 0.446 10 R N 0.127 120.453 120.500 -0.290 0.000 2.075 10 R HA -0.090 4.246 4.340 -0.006 0.000 0.232 10 R C 2.344 178.392 176.300 -0.420 0.000 1.126 10 R CA 1.416 57.259 56.100 -0.428 0.000 0.963 10 R CB -0.277 29.564 30.300 -0.764 0.000 0.858 10 R HN 0.242 nan 8.270 nan 0.000 0.435 11 M N 0.738 120.031 119.600 -0.512 0.000 2.080 11 M HA -0.192 4.285 4.480 -0.006 0.000 0.260 11 M C 2.032 178.493 176.300 0.268 0.000 1.068 11 M CA 1.760 57.020 55.300 -0.067 0.000 1.109 11 M CB -0.022 32.508 32.600 -0.117 0.000 1.342 11 M HN 0.019 nan 8.290 nan 0.000 0.405 12 V N 0.899 120.916 119.914 0.172 0.000 2.287 12 V HA -0.294 3.822 4.120 -0.006 0.000 0.248 12 V C 2.125 178.358 176.094 0.231 0.000 1.053 12 V CA 2.190 64.636 62.300 0.242 0.000 1.027 12 V CB -0.917 30.950 31.823 0.074 0.000 0.646 12 V HN 0.536 nan 8.190 nan 0.000 0.447 13 E N 0.038 120.306 120.200 0.114 0.000 2.153 13 E HA -0.208 4.139 4.350 -0.006 0.000 0.194 13 E C 2.305 178.980 176.600 0.124 0.000 0.988 13 E CA 1.263 57.718 56.400 0.091 0.000 0.811 13 E CB -0.271 29.448 29.700 0.032 0.000 0.746 13 E HN 0.626 nan 8.360 nan 0.000 0.466 14 A N 0.470 123.384 122.820 0.157 0.000 1.930 14 A HA -0.169 4.148 4.320 -0.006 0.000 0.217 14 A C 1.778 179.387 177.584 0.041 0.000 1.175 14 A CA 1.040 53.153 52.037 0.127 0.000 0.627 14 A CB -0.684 18.475 19.000 0.265 0.000 0.815 14 A HN 0.266 nan 8.150 nan 0.000 0.443 15 Y N 0.541 120.922 120.300 0.136 0.000 2.224 15 Y HA -0.196 4.351 4.550 -0.006 0.000 0.289 15 Y C 2.475 178.421 175.900 0.077 0.000 1.146 15 Y CA 1.496 59.652 58.100 0.094 0.000 1.182 15 Y CB -0.181 38.362 38.460 0.137 0.000 0.983 15 Y HN 0.324 nan 8.280 nan 0.000 0.524 16 N N -0.886 117.949 118.700 0.225 0.000 2.135 16 N HA -0.121 4.616 4.740 -0.006 0.000 0.186 16 N C 1.985 177.548 175.510 0.088 0.000 1.027 16 N CA 2.034 55.166 53.050 0.136 0.000 0.849 16 N CB -0.886 37.660 38.487 0.099 0.000 1.002 16 N HN 0.435 nan 8.380 nan 0.000 0.425 17 T N -3.509 111.090 114.554 0.074 0.000 3.014 17 T HA 0.203 4.549 4.350 -0.006 0.000 0.263 17 T C 1.565 176.286 174.700 0.035 0.000 1.078 17 T CA 0.986 63.114 62.100 0.047 0.000 1.135 17 T CB -0.146 68.746 68.868 0.041 0.000 0.895 17 T HN 0.299 nan 8.240 nan 0.000 0.480 18 G N 1.786 110.605 108.800 0.032 0.000 2.189 18 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.267 18 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.267 18 G C 0.029 174.918 174.900 -0.018 0.000 0.975 18 G CA 0.267 45.365 45.100 -0.003 0.000 0.644 18 G HN 0.649 nan 8.290 nan 0.000 0.537 19 K N 1.201 121.604 120.400 0.005 0.000 2.310 19 K HA 0.414 4.731 4.320 -0.006 0.000 0.290 19 K C 0.964 177.576 176.600 0.020 0.000 1.077 19 K CA 0.571 56.864 56.287 0.011 0.000 0.922 19 K CB 0.752 33.267 32.500 0.025 0.000 1.057 19 K HN 0.361 nan 8.250 nan 0.000 0.479 20 T N -1.666 112.885 114.554 -0.004 0.000 3.252 20 T HA 0.095 4.442 4.350 -0.006 0.000 0.286 20 T C 0.418 175.111 174.700 -0.011 0.000 1.013 20 T CA -0.400 61.699 62.100 -0.002 0.000 0.914 20 T CB 0.099 68.924 68.868 -0.071 0.000 1.131 20 T HN 0.227 nan 8.240 nan 0.000 0.529 21 D N 2.962 123.359 120.400 -0.004 0.000 2.178 21 D HA -0.074 4.563 4.640 -0.006 0.000 0.202 21 D C 1.672 177.957 176.300 -0.025 0.000 0.974 21 D CA 1.261 55.252 54.000 -0.015 0.000 0.841 21 D CB -0.022 40.774 40.800 -0.006 0.000 0.953 21 D HN 0.697 nan 8.370 nan 0.000 0.478 22 D N 0.122 120.516 120.400 -0.010 0.000 2.363 22 D HA -0.064 4.572 4.640 -0.006 0.000 0.214 22 D C 1.842 178.067 176.300 -0.126 0.000 1.093 22 D CA 0.085 54.072 54.000 -0.023 0.000 0.837 22 D CB -0.355 40.470 40.800 0.041 0.000 0.948 22 D HN 0.207 nan 8.370 nan 0.000 0.507 23 V N -1.395 118.392 119.914 -0.212 0.000 2.568 23 V HA -0.108 4.009 4.120 -0.006 0.000 0.253 23 V C 2.449 178.124 176.094 -0.699 0.000 1.072 23 V CA 1.422 63.349 62.300 -0.620 0.000 1.084 23 V CB -1.266 30.368 31.823 -0.316 0.000 0.676 23 V HN 0.205 nan 8.190 nan 0.000 0.469 24 A N 0.548 123.157 122.820 -0.352 0.000 2.076 24 A HA -0.223 4.094 4.320 -0.006 0.000 0.220 24 A C 1.835 179.274 177.584 -0.240 0.000 1.160 24 A CA 1.882 53.760 52.037 -0.266 0.000 0.653 24 A CB -0.790 18.117 19.000 -0.155 0.000 0.801 24 A HN 0.605 nan 8.150 nan 0.000 0.455 25 D N -1.078 119.190 120.400 -0.221 0.000 2.123 25 D HA -0.171 4.466 4.640 -0.006 0.000 0.196 25 D C 1.394 177.683 176.300 -0.019 0.000 0.992 25 D CA 2.112 56.069 54.000 -0.072 0.000 0.833 25 D CB -0.285 40.552 40.800 0.062 0.000 0.954 25 D HN 0.885 nan 8.370 nan 0.000 0.455 26 Y N -1.974 118.268 120.300 -0.096 0.000 2.471 26 Y HA 0.365 4.911 4.550 -0.006 0.000 0.249 26 Y C 0.239 176.020 175.900 -0.197 0.000 1.116 26 Y CA -0.699 57.338 58.100 -0.104 0.000 1.240 26 Y CB 0.506 38.910 38.460 -0.094 0.000 1.251 26 Y HN -0.278 nan 8.280 nan 0.000 0.527 27 I N 3.202 123.485 120.570 -0.479 0.000 2.321 27 I HA 0.148 4.315 4.170 -0.006 0.000 0.291 27 I C 0.218 176.229 176.117 -0.176 0.000 0.998 27 I CA -0.772 60.275 61.300 -0.421 0.000 1.227 27 I CB 0.293 37.880 38.000 -0.688 0.000 1.368 27 I HN 0.315 nan 8.210 nan 0.000 0.466 28 H N 8.732 127.742 119.070 -0.100 0.000 2.897 28 H HA 0.058 4.611 4.556 -0.005 0.000 0.347 28 H C -1.623 173.713 175.328 0.012 0.000 1.068 28 H CA -0.759 55.289 56.048 -0.001 0.000 1.426 28 H CB 1.513 31.336 29.762 0.101 0.000 1.410 28 H HN 0.289 nan 8.280 nan 0.000 0.597 29 P HA -0.151 nan 4.420 nan 0.000 0.217 29 P C 0.512 177.915 177.300 0.172 0.000 1.148 29 P CA 1.379 64.477 63.100 -0.003 0.000 0.834 29 P CB 0.356 31.998 31.700 -0.096 0.000 0.783 30 E N -2.193 118.265 120.200 0.430 0.000 2.496 30 E HA 0.055 4.401 4.350 -0.006 0.000 0.200 30 E C -0.105 176.466 176.600 -0.049 0.000 1.016 30 E CA -0.783 55.732 56.400 0.191 0.000 0.962 30 E CB -0.654 29.170 29.700 0.207 0.000 1.071 30 E HN 0.352 nan 8.360 nan 0.000 0.457 31 Y N 1.605 121.858 120.300 -0.079 0.000 2.895 31 Y HA -0.110 4.437 4.550 -0.005 0.000 0.334 31 Y C -0.081 175.722 175.900 -0.163 0.000 1.261 31 Y CA 0.749 58.748 58.100 -0.167 0.000 1.560 31 Y CB 0.175 38.591 38.460 -0.074 0.000 1.253 31 Y HN -0.072 nan 8.280 nan 0.000 0.582 32 M N 6.081 125.199 119.600 -0.804 0.000 2.464 32 M HA 0.315 4.791 4.480 -0.006 0.000 0.308 32 M C -1.069 174.644 176.300 -0.978 0.000 1.127 32 M CA -0.803 54.089 55.300 -0.679 0.000 0.913 32 M CB 1.956 34.330 32.600 -0.376 0.000 1.689 32 M HN 0.604 nan 8.290 nan 0.000 0.445 33 N N 2.775 121.095 118.700 -0.634 0.000 2.549 33 N HA 0.393 5.130 4.740 -0.006 0.000 0.281 33 N C -2.426 172.916 175.510 -0.282 0.000 1.084 33 N CA -1.876 50.871 53.050 -0.504 0.000 0.862 33 N CB 2.354 40.644 38.487 -0.328 0.000 1.333 33 N HN 0.303 nan 8.380 nan 0.000 0.523 34 P HA -0.019 nan 4.420 nan 0.000 0.220 34 P C 1.186 178.458 177.300 -0.047 0.000 1.148 34 P CA 0.791 63.836 63.100 -0.091 0.000 0.803 34 P CB 0.166 31.860 31.700 -0.011 0.000 0.782 35 G N 0.237 108.996 108.800 -0.068 0.000 2.498 35 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.219 35 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.219 35 G C 1.460 176.387 174.900 0.045 0.000 1.119 35 G CA 1.402 46.497 45.100 -0.008 0.000 0.766 35 G HN 0.433 nan 8.290 nan 0.000 0.552 36 T N -1.480 113.086 114.554 0.021 0.000 3.081 36 T HA 0.208 4.555 4.350 -0.006 0.000 0.255 36 T C 2.259 177.068 174.700 0.182 0.000 1.113 36 T CA -0.028 62.144 62.100 0.118 0.000 1.082 36 T CB -0.075 68.810 68.868 0.028 0.000 0.939 36 T HN 0.157 nan 8.240 nan 0.000 0.506 37 L N 0.933 122.196 121.223 0.067 0.000 2.127 37 L HA -0.039 4.298 4.340 -0.006 0.000 0.211 37 L C 2.926 179.789 176.870 -0.012 0.000 1.089 37 L CA 1.704 56.557 54.840 0.023 0.000 0.757 37 L CB -0.504 41.551 42.059 -0.006 0.000 0.899 37 L HN 0.404 nan 8.230 nan 0.000 0.434 38 E N -0.203 119.942 120.200 -0.092 0.000 2.265 38 E HA -0.202 4.145 4.350 -0.006 0.000 0.196 38 E C 1.769 178.177 176.600 -0.320 0.000 0.996 38 E CA 1.179 57.403 56.400 -0.293 0.000 0.832 38 E CB 0.111 29.466 29.700 -0.574 0.000 0.756 38 E HN 0.507 nan 8.360 nan 0.000 0.491 39 F N -0.842 119.132 119.950 0.040 0.000 2.559 39 F HA 0.226 4.750 4.527 -0.006 0.000 0.286 39 F C 1.034 176.856 175.800 0.037 0.000 1.108 39 F CA 0.247 58.293 58.000 0.077 0.000 1.436 39 F CB 0.992 39.975 39.000 -0.029 0.000 1.130 39 F HN -0.173 nan 8.300 nan 0.000 0.584 40 T N -1.477 113.190 114.554 0.187 0.000 2.840 40 T HA 0.325 4.672 4.350 -0.006 0.000 0.317 40 T C 0.187 174.928 174.700 0.068 0.000 1.401 40 T CA -0.099 62.070 62.100 0.115 0.000 1.028 40 T CB 1.225 70.162 68.868 0.115 0.000 1.317 40 T HN -0.043 nan 8.240 nan 0.000 0.495 41 S N 1.891 117.621 115.700 0.049 0.000 2.539 41 S HA 0.394 4.861 4.470 -0.006 0.000 0.221 41 S C 0.747 175.368 174.600 0.034 0.000 0.987 41 S CA -0.459 57.760 58.200 0.032 0.000 0.929 41 S CB -0.449 62.765 63.200 0.023 0.000 0.832 41 S HN 0.613 nan 8.310 nan 0.000 0.492 42 L N 2.079 123.329 121.223 0.046 0.000 2.492 42 L HA 0.295 4.631 4.340 -0.006 0.000 0.280 42 L C 0.991 177.897 176.870 0.060 0.000 1.240 42 L CA 0.010 54.880 54.840 0.050 0.000 0.831 42 L CB 0.245 42.337 42.059 0.055 0.000 1.100 42 L HN 0.217 nan 8.230 nan 0.000 0.505 43 R N 0.191 120.732 120.500 0.068 0.000 2.869 43 R HA 0.633 4.970 4.340 -0.006 0.000 0.263 43 R C -0.056 176.322 176.300 0.130 0.000 1.066 43 R CA -0.074 56.081 56.100 0.092 0.000 0.960 43 R CB 1.454 31.785 30.300 0.052 0.000 1.221 43 R HN 0.819 nan 8.270 nan 0.000 0.474 44 G N 1.102 110.022 108.800 0.200 0.000 2.601 44 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.252 44 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.252 44 G C -1.913 173.022 174.900 0.058 0.000 1.294 44 G CA -0.174 45.016 45.100 0.150 0.000 0.912 44 G HN 0.396 nan 8.290 nan 0.000 0.574 45 P HA -0.054 nan 4.420 nan 0.000 0.217 45 P C 1.606 178.889 177.300 -0.029 0.000 1.151 45 P CA 2.096 65.132 63.100 -0.107 0.000 0.849 45 P CB -0.109 31.517 31.700 -0.123 0.000 0.787 46 E N -0.920 119.279 120.200 -0.001 0.000 2.110 46 E HA -0.165 4.181 4.350 -0.006 0.000 0.193 46 E C 1.851 178.471 176.600 0.034 0.000 0.988 46 E CA 0.782 57.188 56.400 0.010 0.000 0.804 46 E CB -1.190 28.520 29.700 0.016 0.000 0.745 46 E HN 0.152 nan 8.360 nan 0.000 0.458 47 L N -0.182 121.097 121.223 0.093 0.000 2.056 47 L HA -0.073 4.264 4.340 -0.006 0.000 0.207 47 L C 2.020 178.984 176.870 0.157 0.000 1.078 47 L CA 1.543 56.474 54.840 0.152 0.000 0.749 47 L CB -0.546 41.672 42.059 0.265 0.000 0.901 47 L HN 0.136 nan 8.230 nan 0.000 0.433 48 F N 0.572 120.478 119.950 -0.072 0.000 2.134 48 F HA -0.150 4.373 4.527 -0.006 0.000 0.299 48 F C 2.303 178.019 175.800 -0.140 0.000 1.097 48 F CA 1.448 59.334 58.000 -0.191 0.000 1.264 48 F CB -0.775 37.897 39.000 -0.548 0.000 1.001 48 F HN 0.163 nan 8.300 nan 0.000 0.479 49 A N 0.357 123.052 122.820 -0.208 0.000 1.940 49 A HA -0.193 4.124 4.320 -0.006 0.000 0.219 49 A C 2.372 179.829 177.584 -0.212 0.000 1.176 49 A CA 1.881 53.765 52.037 -0.256 0.000 0.631 49 A CB -1.263 17.672 19.000 -0.108 0.000 0.814 49 A HN 0.551 nan 8.150 nan 0.000 0.446 50 I N -0.497 120.005 120.570 -0.114 0.000 2.353 50 I HA -0.227 3.940 4.170 -0.006 0.000 0.248 50 I C 2.237 178.318 176.117 -0.060 0.000 1.119 50 I CA 1.580 62.848 61.300 -0.053 0.000 1.417 50 I CB -0.150 37.849 38.000 -0.002 0.000 1.078 50 I HN 0.453 nan 8.210 nan 0.000 0.421 51 N N 0.171 118.801 118.700 -0.117 0.000 2.069 51 N HA -0.188 4.548 4.740 -0.006 0.000 0.191 51 N C 1.733 177.221 175.510 -0.037 0.000 1.031 51 N CA 1.992 54.987 53.050 -0.092 0.000 0.852 51 N CB -0.197 38.263 38.487 -0.045 0.000 1.018 51 N HN 0.174 nan 8.380 nan 0.000 0.423 52 V N 0.718 120.435 119.914 -0.328 0.000 2.287 52 V HA -0.222 3.894 4.120 -0.006 0.000 0.248 52 V C 2.391 178.447 176.094 -0.064 0.000 1.053 52 V CA 1.925 64.039 62.300 -0.311 0.000 1.027 52 V CB -1.271 30.151 31.823 -0.668 0.000 0.646 52 V HN 0.487 nan 8.190 nan 0.000 0.447 53 A N -0.967 121.809 122.820 -0.074 0.000 1.908 53 A HA -0.304 4.013 4.320 -0.006 0.000 0.218 53 A C 1.983 179.582 177.584 0.025 0.000 1.181 53 A CA 2.111 54.136 52.037 -0.020 0.000 0.627 53 A CB -0.997 17.990 19.000 -0.021 0.000 0.818 53 A HN 0.747 nan 8.150 nan 0.000 0.445 54 W N 0.479 121.698 121.300 -0.134 0.000 2.358 54 W HA -0.175 4.482 4.660 -0.005 0.000 0.303 54 W C 1.983 178.391 176.519 -0.186 0.000 1.208 54 W CA 2.203 59.441 57.345 -0.178 0.000 1.274 54 W CB -0.195 29.096 29.460 -0.281 0.000 1.138 54 W HN 0.115 nan 8.180 nan 0.000 0.515 55 V N 1.633 121.692 119.914 0.241 0.000 2.343 55 V HA -0.341 3.775 4.120 -0.006 0.000 0.247 55 V C 2.494 178.590 176.094 0.003 0.000 1.051 55 V CA 2.217 64.620 62.300 0.170 0.000 1.036 55 V CB -0.845 31.248 31.823 0.449 0.000 0.654 55 V HN 0.121 nan 8.190 nan 0.000 0.451 56 K N 0.243 120.656 120.400 0.022 0.000 2.097 56 K HA -0.190 4.127 4.320 -0.006 0.000 0.205 56 K C 2.148 178.700 176.600 -0.080 0.000 1.050 56 K CA 1.320 57.611 56.287 0.007 0.000 0.938 56 K CB -0.267 32.239 32.500 0.011 0.000 0.718 56 K HN 0.436 nan 8.250 nan 0.000 0.442 57 K N 0.782 121.071 120.400 -0.185 0.000 2.057 57 K HA -0.079 4.238 4.320 -0.006 0.000 0.206 57 K C 1.803 178.196 176.600 -0.346 0.000 1.050 57 K CA 1.577 57.720 56.287 -0.241 0.000 0.935 57 K CB 0.131 32.470 32.500 -0.269 0.000 0.715 57 K HN 0.006 nan 8.250 nan 0.000 0.439 58 T N -0.173 113.985 114.554 -0.659 0.000 2.939 58 T HA 0.037 4.383 4.350 -0.006 0.000 0.254 58 T C 0.771 175.290 174.700 -0.301 0.000 1.041 58 T CA 0.646 62.264 62.100 -0.804 0.000 1.142 58 T CB 0.006 67.711 68.868 -1.937 0.000 0.874 58 T HN 0.094 nan 8.240 nan 0.000 0.452 59 F N 2.389 122.293 119.950 -0.078 0.000 2.639 59 F HA 0.465 4.988 4.527 -0.006 0.000 0.302 59 F C 0.970 176.825 175.800 0.093 0.000 1.097 59 F CA -0.962 57.128 58.000 0.149 0.000 1.294 59 F CB -0.972 38.206 39.000 0.298 0.000 1.027 59 F HN 0.191 nan 8.300 nan 0.000 0.550 60 S N -0.828 114.969 115.700 0.163 0.000 3.425 60 S HA -0.176 4.291 4.470 -0.006 0.000 0.815 60 S C 0.714 175.358 174.600 0.074 0.000 1.102 60 S CA -0.140 58.114 58.200 0.090 0.000 1.114 60 S CB -0.426 62.830 63.200 0.094 0.000 0.716 60 S HN 0.240 nan 8.310 nan 0.000 0.321 61 E N 1.318 121.542 120.200 0.041 0.000 2.204 61 E HA -0.115 4.231 4.350 -0.006 0.000 0.195 61 E C 1.499 178.126 176.600 0.045 0.000 0.990 61 E CA 1.762 58.184 56.400 0.036 0.000 0.821 61 E CB -0.273 29.438 29.700 0.018 0.000 0.750 61 E HN 0.764 nan 8.360 nan 0.000 0.477 62 E N 0.318 120.544 120.200 0.042 0.000 2.502 62 E HA 0.119 4.465 4.350 -0.006 0.000 0.194 62 E C 0.176 176.798 176.600 0.038 0.000 1.062 62 E CA 0.096 56.513 56.400 0.029 0.000 0.867 62 E CB 0.206 29.914 29.700 0.013 0.000 0.888 62 E HN 0.138 nan 8.360 nan 0.000 0.510 63 A N 2.226 125.092 122.820 0.077 0.000 2.511 63 A HA 0.337 4.654 4.320 -0.006 0.000 0.242 63 A C 0.348 177.991 177.584 0.099 0.000 1.069 63 A CA -0.003 52.093 52.037 0.098 0.000 0.763 63 A CB 0.070 19.194 19.000 0.207 0.000 1.001 63 A HN 0.252 nan 8.150 nan 0.000 0.498 64 R N 1.555 122.107 120.500 0.086 0.000 2.739 64 R HA 0.721 5.058 4.340 -0.006 0.000 0.271 64 R C -1.911 174.460 176.300 0.118 0.000 1.010 64 R CA -0.931 55.225 56.100 0.093 0.000 0.897 64 R CB 1.210 31.530 30.300 0.033 0.000 1.236 64 R HN 0.463 nan 8.270 nan 0.000 0.466 65 L N 2.002 123.285 121.223 0.100 0.000 2.287 65 L HA 0.402 4.738 4.340 -0.006 0.000 0.287 65 L C -0.307 176.607 176.870 0.074 0.000 1.022 65 L CA -0.830 54.056 54.840 0.077 0.000 0.814 65 L CB 1.774 43.840 42.059 0.012 0.000 1.217 65 L HN 0.554 nan 8.230 nan 0.000 0.420 66 E N 3.060 123.326 120.200 0.109 0.000 2.204 66 E HA 0.197 4.544 4.350 -0.006 0.000 0.276 66 E C -0.724 175.910 176.600 0.058 0.000 0.974 66 E CA -0.438 56.009 56.400 0.079 0.000 0.815 66 E CB 2.321 32.094 29.700 0.123 0.000 1.119 66 E HN 0.448 nan 8.360 nan 0.000 0.393 67 E N 2.141 122.361 120.200 0.033 0.000 2.194 67 E HA 0.167 4.513 4.350 -0.006 0.000 0.284 67 E C 0.161 176.781 176.600 0.033 0.000 1.035 67 E CA -0.278 56.136 56.400 0.023 0.000 0.836 67 E CB 0.928 30.634 29.700 0.010 0.000 1.070 67 E HN 0.181 nan 8.360 nan 0.000 0.401 68 V N 3.556 123.493 119.914 0.039 0.000 2.492 68 V HA 0.284 4.401 4.120 -0.006 0.000 0.241 68 V C 0.930 177.045 176.094 0.035 0.000 1.041 68 V CA 1.018 63.343 62.300 0.041 0.000 1.057 68 V CB 0.353 32.205 31.823 0.049 0.000 0.711 68 V HN 0.767 nan 8.190 nan 0.000 0.468 69 G N -0.722 108.100 108.800 0.037 0.000 2.632 69 G HA2 0.648 4.604 3.960 -0.006 0.000 0.292 69 G HA3 0.648 4.604 3.960 -0.006 0.000 0.292 69 G C -1.833 173.092 174.900 0.041 0.000 1.465 69 G CA -0.515 44.607 45.100 0.035 0.000 0.824 69 G HN 0.036 nan 8.290 nan 0.000 0.509 70 I N 0.540 121.132 120.570 0.037 0.000 2.569 70 I HA 0.449 4.615 4.170 -0.006 0.000 0.290 70 I C -0.921 175.224 176.117 0.047 0.000 1.088 70 I CA -0.741 60.586 61.300 0.045 0.000 1.047 70 I CB 2.608 40.627 38.000 0.032 0.000 1.237 70 I HN 0.421 nan 8.210 nan 0.000 0.421 71 E N 4.442 124.681 120.200 0.065 0.000 2.336 71 E HA 0.565 4.912 4.350 -0.006 0.000 0.267 71 E C -1.261 175.388 176.600 0.081 0.000 0.906 71 E CA -0.849 55.589 56.400 0.063 0.000 0.781 71 E CB 2.320 32.061 29.700 0.067 0.000 1.261 71 E HN 0.614 nan 8.360 nan 0.000 0.436 72 E N 0.746 120.987 120.200 0.069 0.000 2.367 72 E HA 0.713 5.059 4.350 -0.006 0.000 0.273 72 E C -1.016 175.639 176.600 0.092 0.000 0.903 72 E CA -1.197 55.257 56.400 0.089 0.000 0.764 72 E CB 2.422 32.142 29.700 0.033 0.000 1.252 72 E HN 0.290 nan 8.360 nan 0.000 0.446 73 R N 1.721 122.306 120.500 0.141 0.000 2.549 73 R HA 0.529 4.866 4.340 -0.006 0.000 0.291 73 R C -0.170 176.247 176.300 0.194 0.000 1.164 73 R CA 0.554 56.732 56.100 0.130 0.000 0.973 73 R CB 1.237 31.601 30.300 0.107 0.000 1.210 73 R HN 1.014 nan 8.270 nan 0.000 0.422 74 A N 2.895 125.795 122.820 0.133 0.000 5.318 74 A HA -0.313 4.003 4.320 -0.006 0.000 0.329 74 A C 0.346 178.015 177.584 0.141 0.000 1.789 74 A CA 1.614 53.734 52.037 0.140 0.000 0.711 74 A CB -1.396 17.719 19.000 0.191 0.000 1.398 74 A HN 0.810 nan 8.150 nan 0.000 0.392 75 D N -0.856 119.668 120.400 0.208 0.000 2.319 75 D HA 0.276 4.913 4.640 -0.006 0.000 0.230 75 D C -0.280 176.087 176.300 0.112 0.000 1.094 75 D CA 0.474 54.527 54.000 0.088 0.000 0.856 75 D CB -0.164 40.643 40.800 0.011 0.000 0.915 75 D HN 0.388 nan 8.370 nan 0.000 0.517 76 W N 0.079 121.515 121.300 0.228 0.000 2.689 76 W HA 0.505 5.162 4.660 -0.004 0.000 0.340 76 W C -0.337 176.294 176.519 0.186 0.000 1.060 76 W CA -0.776 56.727 57.345 0.263 0.000 1.218 76 W CB 1.461 31.032 29.460 0.184 0.000 1.410 76 W HN -0.447 nan 8.180 nan 0.000 0.528 77 V N 3.227 123.426 119.914 0.475 0.000 2.656 77 V HA 0.532 4.649 4.120 -0.006 0.000 0.307 77 V C -0.432 175.839 176.094 0.295 0.000 1.051 77 V CA -1.388 61.101 62.300 0.315 0.000 0.893 77 V CB 1.817 33.819 31.823 0.298 0.000 0.999 77 V HN 0.503 nan 8.190 nan 0.000 0.426 78 R N 3.055 123.681 120.500 0.210 0.000 2.393 78 R HA 0.795 5.131 4.340 -0.006 0.000 0.315 78 R C -0.749 175.637 176.300 0.144 0.000 0.952 78 R CA -0.355 55.853 56.100 0.181 0.000 0.842 78 R CB 1.610 32.000 30.300 0.151 0.000 1.163 78 R HN 0.854 nan 8.270 nan 0.000 0.450 79 A N 5.286 128.197 122.820 0.152 0.000 2.303 79 A HA 0.501 4.817 4.320 -0.006 0.000 0.320 79 A C -0.653 177.005 177.584 0.123 0.000 1.192 79 A CA -0.856 51.240 52.037 0.099 0.000 0.821 79 A CB 0.882 19.899 19.000 0.028 0.000 1.188 79 A HN 0.819 nan 8.150 nan 0.000 0.492 80 R N 2.429 122.984 120.500 0.093 0.000 2.215 80 R HA 0.612 4.948 4.340 -0.006 0.000 0.336 80 R C -1.023 175.319 176.300 0.070 0.000 0.996 80 R CA -0.081 56.081 56.100 0.103 0.000 0.847 80 R CB 0.781 31.134 30.300 0.089 0.000 1.127 80 R HN 0.673 nan 8.270 nan 0.000 0.465 81 L N 1.705 122.977 121.223 0.081 0.000 2.283 81 L HA 0.735 5.072 4.340 -0.006 0.000 0.259 81 L C -0.624 176.281 176.870 0.059 0.000 1.027 81 L CA -1.479 53.385 54.840 0.040 0.000 0.828 81 L CB 2.240 44.267 42.059 -0.053 0.000 1.380 81 L HN 0.184 nan 8.230 nan 0.000 0.425 82 V N 1.880 121.828 119.914 0.055 0.000 2.569 82 V HA 0.340 4.457 4.120 -0.006 0.000 0.301 82 V C -0.711 175.396 176.094 0.023 0.000 1.044 82 V CA -0.451 61.858 62.300 0.015 0.000 0.874 82 V CB 2.112 33.948 31.823 0.021 0.000 1.002 82 V HN 0.426 nan 8.190 nan 0.000 0.424 83 L N 5.856 127.044 121.223 -0.058 0.000 2.305 83 L HA 0.576 4.912 4.340 -0.006 0.000 0.281 83 L C -1.152 175.550 176.870 -0.281 0.000 1.085 83 L CA 0.272 55.081 54.840 -0.051 0.000 0.813 83 L CB 0.559 42.627 42.059 0.016 0.000 1.157 83 L HN 0.562 nan 8.230 nan 0.000 0.436 84 Y N 4.004 124.149 120.300 -0.258 0.000 2.364 84 Y HA 0.774 5.321 4.550 -0.005 0.000 0.340 84 Y C 0.662 176.228 175.900 -0.557 0.000 0.975 84 Y CA -0.085 57.761 58.100 -0.424 0.000 1.089 84 Y CB 2.149 40.467 38.460 -0.236 0.000 1.192 84 Y HN 0.770 nan 8.280 nan 0.000 0.454 85 G N 2.152 110.408 108.800 -0.906 0.000 2.619 85 G HA2 0.616 4.572 3.960 -0.006 0.000 0.305 85 G HA3 0.616 4.572 3.960 -0.006 0.000 0.305 85 G C -2.137 172.514 174.900 -0.416 0.000 1.330 85 G CA -1.122 43.618 45.100 -0.600 0.000 0.789 85 G HN 0.477 nan 8.290 nan 0.000 0.487 86 R N -0.296 120.255 120.500 0.086 0.000 2.575 86 R HA 0.334 4.670 4.340 -0.006 0.000 0.293 86 R C -1.061 175.526 176.300 0.478 0.000 0.983 86 R CA -0.706 55.548 56.100 0.258 0.000 0.887 86 R CB 1.312 31.692 30.300 0.133 0.000 1.184 86 R HN 0.763 nan 8.270 nan 0.000 0.445 87 H N 5.059 124.364 119.070 0.392 0.000 3.232 87 H HA 0.121 4.674 4.556 -0.005 0.000 0.254 87 H C 0.617 176.047 175.328 0.170 0.000 1.213 87 H CA -0.050 56.195 56.048 0.328 0.000 1.503 87 H CB 0.635 30.523 29.762 0.212 0.000 1.563 87 H HN 0.462 nan 8.280 nan 0.000 0.490 88 V N 1.865 121.825 119.914 0.078 0.000 3.556 88 V HA 0.469 4.585 4.120 -0.006 0.000 0.287 88 V C 0.878 176.891 176.094 -0.135 0.000 1.422 88 V CA 0.371 62.631 62.300 -0.068 0.000 1.038 88 V CB 0.649 32.472 31.823 0.000 0.000 0.850 88 V HN 0.601 nan 8.190 nan 0.000 0.437 89 G N -0.039 108.680 108.800 -0.134 0.000 2.537 89 G HA2 0.568 4.524 3.960 -0.006 0.000 0.308 89 G HA3 0.568 4.524 3.960 -0.006 0.000 0.308 89 G C -1.181 173.675 174.900 -0.074 0.000 1.237 89 G CA -0.723 44.286 45.100 -0.152 0.000 0.968 89 G HN 0.215 nan 8.290 nan 0.000 0.481 90 E N 0.007 120.191 120.200 -0.026 0.000 2.415 90 E HA 0.218 4.564 4.350 -0.006 0.000 0.263 90 E C -0.021 176.668 176.600 0.149 0.000 0.995 90 E CA 0.280 56.741 56.400 0.102 0.000 0.915 90 E CB 0.499 30.267 29.700 0.113 0.000 0.951 90 E HN 0.354 nan 8.360 nan 0.000 0.449 91 M N 6.201 125.969 119.600 0.279 0.000 2.018 91 M HA 0.185 4.661 4.480 -0.006 0.000 0.311 91 M C -0.574 175.882 176.300 0.260 0.000 0.928 91 M CA -0.910 54.556 55.300 0.276 0.000 0.911 91 M CB 0.853 33.551 32.600 0.163 0.000 1.447 91 M HN 0.521 nan 8.290 nan 0.000 0.407 92 V N 2.540 122.608 119.914 0.257 0.000 5.404 92 V HA -0.233 3.883 4.120 -0.006 0.000 0.249 92 V C 0.712 176.908 176.094 0.171 0.000 0.682 92 V CA 1.269 63.614 62.300 0.074 0.000 0.608 92 V CB -2.840 28.948 31.823 -0.060 0.000 0.311 92 V HN 1.490 nan 8.190 nan 0.000 0.680 93 G N 0.373 109.312 108.800 0.232 0.000 2.176 93 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.253 93 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.253 93 G C -0.034 174.975 174.900 0.183 0.000 0.979 93 G CA 0.281 45.499 45.100 0.197 0.000 0.641 93 G HN 1.169 nan 8.290 nan 0.000 0.530 94 M N 1.496 121.219 119.600 0.205 0.000 2.129 94 M HA 0.642 5.119 4.480 -0.006 0.000 0.348 94 M C 0.736 177.195 176.300 0.265 0.000 1.116 94 M CA -0.046 55.392 55.300 0.231 0.000 1.022 94 M CB 1.694 34.435 32.600 0.236 0.000 1.599 94 M HN 0.435 nan 8.290 nan 0.000 0.449 95 A N 5.307 128.245 122.820 0.198 0.000 2.483 95 A HA 0.407 4.723 4.320 -0.006 0.000 0.238 95 A C -2.361 175.245 177.584 0.037 0.000 1.070 95 A CA -1.098 51.007 52.037 0.114 0.000 0.770 95 A CB -0.712 18.336 19.000 0.081 0.000 1.008 95 A HN 0.477 nan 8.150 nan 0.000 0.497 96 P HA 0.002 nan 4.420 nan 0.000 0.260 96 P C 0.899 178.009 177.300 -0.317 0.000 1.172 96 P CA 0.947 63.702 63.100 -0.576 0.000 0.760 96 P CB 0.493 32.009 31.700 -0.307 0.000 0.773 97 T N -0.574 113.787 114.554 -0.320 0.000 3.014 97 T HA 0.230 4.576 4.350 -0.006 0.000 0.250 97 T C 1.473 176.179 174.700 0.009 0.000 1.060 97 T CA 0.510 62.614 62.100 0.006 0.000 1.040 97 T CB -0.550 68.433 68.868 0.192 0.000 0.971 97 T HN 0.562 nan 8.240 nan 0.000 0.497 98 G N 1.981 110.765 108.800 -0.026 0.000 2.168 98 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.263 98 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.263 98 G C 0.123 175.076 174.900 0.088 0.000 0.977 98 G CA 0.078 45.194 45.100 0.027 0.000 0.659 98 G HN 0.674 nan 8.290 nan 0.000 0.533 99 R N -0.421 120.166 120.500 0.146 0.000 2.349 99 R HA 0.594 4.931 4.340 -0.006 0.000 0.299 99 R C 0.930 177.361 176.300 0.219 0.000 1.027 99 R CA -0.758 55.434 56.100 0.153 0.000 0.958 99 R CB 0.881 31.264 30.300 0.137 0.000 1.047 99 R HN 0.245 nan 8.270 nan 0.000 0.468 100 L N 4.052 125.362 121.223 0.146 0.000 2.461 100 L HA 0.250 4.587 4.340 -0.006 0.000 0.272 100 L C -0.096 176.883 176.870 0.182 0.000 1.197 100 L CA 0.348 55.254 54.840 0.111 0.000 0.836 100 L CB 0.038 42.122 42.059 0.041 0.000 1.105 100 L HN 0.580 nan 8.230 nan 0.000 0.477 101 F N 0.095 120.015 119.950 -0.050 0.000 2.713 101 F HA 0.719 5.243 4.527 -0.005 0.000 0.311 101 F C -0.774 174.918 175.800 -0.181 0.000 1.141 101 F CA -0.839 57.091 58.000 -0.116 0.000 0.939 101 F CB 1.815 40.716 39.000 -0.164 0.000 1.325 101 F HN 0.286 nan 8.300 nan 0.000 0.453 102 S N 0.434 116.027 115.700 -0.179 0.000 2.546 102 S HA 0.839 5.306 4.470 -0.006 0.000 0.272 102 S C -1.049 173.438 174.600 -0.187 0.000 1.140 102 S CA 0.051 57.981 58.200 -0.451 0.000 0.920 102 S CB 1.526 64.249 63.200 -0.795 0.000 1.083 102 S HN 1.701 nan 8.310 nan 0.000 0.476 103 G N 2.776 111.467 108.800 -0.181 0.000 2.740 103 G HA2 0.513 4.470 3.960 -0.006 0.000 0.296 103 G HA3 0.513 4.470 3.960 -0.006 0.000 0.296 103 G C -1.324 173.523 174.900 -0.088 0.000 1.439 103 G CA -0.665 44.387 45.100 -0.080 0.000 1.066 103 G HN 0.693 nan 8.290 nan 0.000 0.527 104 E N 0.692 120.857 120.200 -0.058 0.000 2.418 104 E HA 0.252 4.599 4.350 -0.006 0.000 0.261 104 E C -0.065 176.553 176.600 0.030 0.000 1.070 104 E CA 0.414 56.809 56.400 -0.008 0.000 0.931 104 E CB 0.721 30.428 29.700 0.012 0.000 0.954 104 E HN 0.468 nan 8.360 nan 0.000 0.439 105 Q N 1.115 120.969 119.800 0.091 0.000 2.421 105 Q HA 0.541 4.878 4.340 -0.006 0.000 0.280 105 Q C -0.877 175.269 176.000 0.243 0.000 1.085 105 Q CA -0.676 55.220 55.803 0.155 0.000 0.807 105 Q CB 2.240 31.118 28.738 0.234 0.000 1.405 105 Q HN 0.425 nan 8.270 nan 0.000 0.419 106 I N 1.632 122.356 120.570 0.257 0.000 2.436 106 I HA 0.379 4.546 4.170 -0.006 0.000 0.289 106 I C -0.661 175.530 176.117 0.124 0.000 1.010 106 I CA -0.596 60.873 61.300 0.281 0.000 1.098 106 I CB 1.381 39.602 38.000 0.370 0.000 1.266 106 I HN 0.440 nan 8.210 nan 0.000 0.434 107 H N 6.351 125.447 119.070 0.043 0.000 2.529 107 H HA 0.461 5.014 4.556 -0.005 0.000 0.348 107 H C -1.226 174.128 175.328 0.044 0.000 1.079 107 H CA -0.963 55.111 56.048 0.044 0.000 1.198 107 H CB 2.793 32.652 29.762 0.162 0.000 1.521 107 H HN 0.164 nan 8.280 nan 0.000 0.514 108 L N 4.665 125.954 121.223 0.109 0.000 2.325 108 L HA 0.282 4.618 4.340 -0.006 0.000 0.281 108 L C -0.803 176.278 176.870 0.350 0.000 1.004 108 L CA -0.550 54.418 54.840 0.213 0.000 0.823 108 L CB 1.361 43.474 42.059 0.090 0.000 1.236 108 L HN 0.436 nan 8.230 nan 0.000 0.415 109 L N 3.407 124.850 121.223 0.367 0.000 2.362 109 L HA 0.419 4.755 4.340 -0.006 0.000 0.275 109 L C -0.583 176.357 176.870 0.118 0.000 0.998 109 L CA -0.691 54.266 54.840 0.195 0.000 0.820 109 L CB 1.447 43.538 42.059 0.052 0.000 1.270 109 L HN 0.569 nan 8.230 nan 0.000 0.415 110 H N 2.705 121.562 119.070 -0.356 0.000 2.476 110 H HA 0.541 5.094 4.556 -0.005 0.000 0.328 110 H C -1.236 173.839 175.328 -0.421 0.000 1.073 110 H CA -0.402 55.152 56.048 -0.823 0.000 1.229 110 H CB 0.903 29.863 29.762 -1.337 0.000 1.432 110 H HN 0.239 nan 8.280 nan 0.000 0.477 111 F N 4.289 123.826 119.950 -0.687 0.000 2.394 111 F HA 0.458 4.982 4.527 -0.006 0.000 0.340 111 F C -0.257 175.141 175.800 -0.671 0.000 1.105 111 F CA -0.481 57.238 58.000 -0.468 0.000 1.124 111 F CB 1.272 40.119 39.000 -0.256 0.000 1.145 111 F HN 0.237 nan 8.300 nan 0.000 0.505 112 V N 2.657 122.407 119.914 -0.273 0.000 2.760 112 V HA 0.269 4.386 4.120 -0.006 0.000 0.309 112 V C -0.576 175.536 176.094 0.029 0.000 1.077 112 V CA -1.236 60.899 62.300 -0.276 0.000 0.910 112 V CB 1.876 33.317 31.823 -0.637 0.000 1.008 112 V HN 0.804 nan 8.190 nan 0.000 0.424 113 D N 3.320 123.740 120.400 0.033 0.000 2.882 113 D HA -0.213 4.423 4.640 -0.006 0.000 0.229 113 D C 1.276 177.638 176.300 0.102 0.000 1.167 113 D CA 1.723 55.773 54.000 0.084 0.000 0.759 113 D CB -1.042 39.838 40.800 0.134 0.000 1.088 113 D HN 1.579 nan 8.370 nan 0.000 0.425 114 G N -0.599 108.278 108.800 0.128 0.000 2.162 114 G HA2 -0.357 3.600 3.960 -0.006 0.000 0.260 114 G HA3 -0.357 3.600 3.960 -0.006 0.000 0.260 114 G C 0.265 175.361 174.900 0.327 0.000 0.976 114 G CA 0.971 46.180 45.100 0.181 0.000 0.655 114 G HN 0.509 nan 8.290 nan 0.000 0.533 115 K N -0.699 119.869 120.400 0.280 0.000 2.400 115 K HA 0.667 4.983 4.320 -0.006 0.000 0.246 115 K C 0.240 176.733 176.600 -0.179 0.000 0.995 115 K CA -1.226 55.145 56.287 0.140 0.000 0.840 115 K CB 1.774 34.328 32.500 0.090 0.000 1.293 115 K HN 0.113 nan 8.250 nan 0.000 0.445 116 I N 2.718 123.031 120.570 -0.428 0.000 2.505 116 I HA -0.055 4.111 4.170 -0.006 0.000 0.287 116 I C 1.403 177.480 176.117 -0.067 0.000 1.104 116 I CA 0.294 61.243 61.300 -0.585 0.000 1.387 116 I CB 0.147 37.858 38.000 -0.481 0.000 1.404 116 I HN 0.686 nan 8.210 nan 0.000 0.528 117 H N 6.417 125.343 119.070 -0.240 0.000 2.545 117 H HA 0.165 4.717 4.556 -0.006 0.000 0.283 117 H C -0.190 175.068 175.328 -0.116 0.000 0.997 117 H CA 0.383 56.325 56.048 -0.177 0.000 1.269 117 H CB 0.907 30.434 29.762 -0.392 0.000 1.451 117 H HN 0.577 nan 8.280 nan 0.000 0.508 118 H N -0.151 118.827 119.070 -0.153 0.000 2.771 118 H HA 0.232 4.785 4.556 -0.006 0.000 0.361 118 H C -1.617 173.680 175.328 -0.051 0.000 1.108 118 H CA -0.423 55.522 56.048 -0.172 0.000 1.201 118 H CB 1.419 31.167 29.762 -0.022 0.000 1.681 118 H HN 0.440 nan 8.280 nan 0.000 0.534 119 H N 4.799 123.562 119.070 -0.511 0.000 2.924 119 H HA 0.333 4.886 4.556 -0.006 0.000 0.333 119 H C -0.990 174.186 175.328 -0.253 0.000 0.979 119 H CA -0.716 55.222 56.048 -0.184 0.000 1.326 119 H CB 1.290 31.049 29.762 -0.005 0.000 1.600 119 H HN 0.550 nan 8.280 nan 0.000 0.520 120 R N 4.479 125.013 120.500 0.057 0.000 2.494 120 R HA 0.203 4.540 4.340 -0.006 0.000 0.305 120 R C -1.497 174.568 176.300 -0.391 0.000 0.959 120 R CA -0.650 55.316 56.100 -0.224 0.000 0.864 120 R CB 1.140 31.323 30.300 -0.195 0.000 1.159 120 R HN 0.775 nan 8.270 nan 0.000 0.446 121 D N 3.550 123.609 120.400 -0.567 0.000 2.738 121 D HA 0.190 4.826 4.640 -0.006 0.000 0.237 121 D C -1.067 174.951 176.300 -0.469 0.000 1.123 121 D CA -0.551 53.017 54.000 -0.721 0.000 0.856 121 D CB 1.170 41.318 40.800 -1.087 0.000 1.552 121 D HN 0.448 nan 8.370 nan 0.000 0.480 122 W N 2.255 123.424 121.300 -0.218 0.000 2.363 122 W HA 0.324 4.982 4.660 -0.005 0.000 0.314 122 W C -2.501 173.879 176.519 -0.232 0.000 0.994 122 W CA -2.132 55.131 57.345 -0.136 0.000 1.449 122 W CB 0.898 30.338 29.460 -0.034 0.000 1.248 122 W HN 0.173 nan 8.180 nan 0.000 0.409 123 P HA -0.042 nan 4.420 nan 0.000 0.272 123 P C 0.142 177.236 177.300 -0.343 0.000 1.240 123 P CA 0.026 62.907 63.100 -0.363 0.000 0.791 123 P CB 1.055 32.351 31.700 -0.673 0.000 0.978 124 D N 0.422 120.704 120.400 -0.195 0.000 2.508 124 D HA 0.042 4.679 4.640 -0.006 0.000 0.224 124 D C 0.513 176.757 176.300 -0.093 0.000 1.171 124 D CA 0.061 54.002 54.000 -0.098 0.000 1.006 124 D CB -0.694 40.081 40.800 -0.041 0.000 1.073 124 D HN 0.262 nan 8.370 nan 0.000 0.513 125 Y N 1.174 121.474 120.300 0.001 0.000 2.145 125 Y HA -0.225 4.322 4.550 -0.005 0.000 0.286 125 Y C 2.416 178.307 175.900 -0.015 0.000 1.145 125 Y CA 1.121 59.209 58.100 -0.020 0.000 1.148 125 Y CB 0.019 38.455 38.460 -0.040 0.000 0.981 125 Y HN 0.363 nan 8.280 nan 0.000 0.507 126 Q N -0.583 119.308 119.800 0.151 0.000 2.079 126 Q HA -0.111 4.225 4.340 -0.006 0.000 0.200 126 Q C 2.645 178.706 176.000 0.102 0.000 0.974 126 Q CA 1.185 57.052 55.803 0.107 0.000 0.840 126 Q CB -0.532 28.240 28.738 0.056 0.000 0.898 126 Q HN 0.593 nan 8.270 nan 0.000 0.430 127 G N 0.166 108.998 108.800 0.053 0.000 2.418 127 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.217 127 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.217 127 G C 1.382 176.292 174.900 0.017 0.000 1.158 127 G CA 1.343 46.459 45.100 0.027 0.000 0.771 127 G HN 0.255 nan 8.290 nan 0.000 0.545 128 T N -0.188 114.363 114.554 -0.005 0.000 2.737 128 T HA -0.136 4.210 4.350 -0.006 0.000 0.265 128 T C 1.977 176.631 174.700 -0.078 0.000 1.038 128 T CA 1.212 63.249 62.100 -0.104 0.000 1.144 128 T CB -0.346 68.354 68.868 -0.280 0.000 0.866 128 T HN 0.297 nan 8.240 nan 0.000 0.434 129 Y N 2.384 122.611 120.300 -0.122 0.000 2.114 129 Y HA -0.198 4.349 4.550 -0.005 0.000 0.282 129 Y C 2.488 178.337 175.900 -0.085 0.000 1.165 129 Y CA 1.367 59.402 58.100 -0.107 0.000 1.148 129 Y CB -0.247 38.166 38.460 -0.079 0.000 0.972 129 Y HN 0.047 nan 8.280 nan 0.000 0.504 130 R N -0.291 120.181 120.500 -0.047 0.000 2.083 130 R HA -0.225 4.111 4.340 -0.006 0.000 0.237 130 R C 2.248 178.485 176.300 -0.106 0.000 1.137 130 R CA 2.045 58.082 56.100 -0.106 0.000 0.951 130 R CB -0.471 29.815 30.300 -0.024 0.000 0.851 130 R HN 0.509 nan 8.270 nan 0.000 0.434 131 Q N 0.331 120.099 119.800 -0.053 0.000 2.291 131 Q HA -0.045 4.292 4.340 -0.006 0.000 0.205 131 Q C 1.686 177.674 176.000 -0.019 0.000 0.970 131 Q CA 0.790 56.586 55.803 -0.011 0.000 0.876 131 Q CB 0.111 28.881 28.738 0.053 0.000 0.935 131 Q HN 0.371 nan 8.270 nan 0.000 0.455 132 L N -0.628 120.542 121.223 -0.087 0.000 2.612 132 L HA 0.166 4.502 4.340 -0.006 0.000 0.230 132 L C 0.936 177.736 176.870 -0.117 0.000 1.140 132 L CA 0.320 55.117 54.840 -0.071 0.000 0.896 132 L CB -0.196 41.790 42.059 -0.121 0.000 1.065 132 L HN 0.375 nan 8.230 nan 0.000 0.447 133 G N 0.401 109.100 108.800 -0.168 0.000 2.137 133 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.237 133 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.237 133 G C 0.217 174.934 174.900 -0.305 0.000 1.002 133 G CA 0.097 45.099 45.100 -0.163 0.000 0.702 133 G HN 0.571 nan 8.290 nan 0.000 0.515 134 E N -1.163 118.654 120.200 -0.638 0.000 2.230 134 E HA -0.170 4.176 4.350 -0.006 0.000 0.206 134 E C -1.828 174.330 176.600 -0.738 0.000 1.309 134 E CA 0.661 56.326 56.400 -1.225 0.000 0.697 134 E CB -1.078 28.175 29.700 -0.744 0.000 1.146 134 E HN 0.641 nan 8.360 nan 0.000 0.363 135 P HA -0.027 nan 4.420 nan 0.000 0.269 135 P C -0.265 177.045 177.300 0.017 0.000 1.209 135 P CA 0.251 63.313 63.100 -0.064 0.000 0.776 135 P CB 0.426 32.170 31.700 0.074 0.000 0.876 136 W N 2.965 124.331 121.300 0.111 0.000 2.316 136 W HA 0.301 4.957 4.660 -0.006 0.000 0.311 136 W C -1.660 174.932 176.519 0.120 0.000 1.217 136 W CA -1.451 55.970 57.345 0.126 0.000 1.199 136 W CB -0.551 28.958 29.460 0.081 0.000 1.202 136 W HN 0.331 nan 8.180 nan 0.000 0.528 137 P HA -0.070 nan 4.420 nan 0.000 0.267 137 P C 0.482 177.913 177.300 0.217 0.000 1.200 137 P CA 0.216 63.456 63.100 0.233 0.000 0.772 137 P CB 0.716 32.523 31.700 0.179 0.000 0.855 138 E N -0.066 120.235 120.200 0.167 0.000 2.415 138 E HA 0.080 4.426 4.350 -0.006 0.000 0.197 138 E C 0.304 176.965 176.600 0.101 0.000 1.007 138 E CA 0.023 56.499 56.400 0.126 0.000 0.890 138 E CB 0.356 30.121 29.700 0.108 0.000 0.891 138 E HN 0.362 nan 8.360 nan 0.000 0.496 139 T N 0.086 114.705 114.554 0.109 0.000 2.840 139 T HA 0.128 4.475 4.350 -0.006 0.000 0.317 139 T C -1.768 172.988 174.700 0.094 0.000 1.401 139 T CA -0.815 61.338 62.100 0.088 0.000 1.028 139 T CB 1.769 70.683 68.868 0.077 0.000 1.317 139 T HN 0.107 nan 8.240 nan 0.000 0.495 140 E N 2.233 122.473 120.200 0.067 0.000 2.344 140 E HA 0.207 4.554 4.350 -0.006 0.000 0.270 140 E C -0.133 176.511 176.600 0.073 0.000 1.021 140 E CA -0.330 56.107 56.400 0.061 0.000 0.887 140 E CB 0.591 30.306 29.700 0.024 0.000 0.997 140 E HN 0.566 nan 8.360 nan 0.000 0.429 141 H N 0.000 119.065 119.070 -0.008 0.000 2.539 141 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 141 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 141 H CB 0.000 29.718 29.762 -0.074 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496