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 3ln9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScTASGYTFS HRYHRWFRQA PGKEREIVAV DATA SEQUENCE ISQSGMRTYY ADSVKGRFTI SRDNAKNTVY LQMNSLKPED TAMYYcAAGT DATA SEQUENCE RKNVWTRQHP FDYWGQGTQV TVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 4.170 124.070 119.914 -0.023 0.000 2.495 2 V HA 0.628 4.736 4.120 -0.021 0.000 0.298 2 V C -0.490 175.586 176.094 -0.029 0.000 1.031 2 V CA -0.292 61.996 62.300 -0.020 0.000 0.871 2 V CB 1.178 32.916 31.823 -0.142 0.000 0.988 2 V HN 0.760 nan 8.190 nan 0.000 0.432 3 Q N 4.032 123.881 119.800 0.081 0.000 2.472 3 Q HA 0.727 5.054 4.340 -0.021 0.000 0.281 3 Q C -2.040 174.114 176.000 0.256 0.000 0.997 3 Q CA -1.037 54.826 55.803 0.100 0.000 0.828 3 Q CB 2.668 31.438 28.738 0.054 0.000 1.443 3 Q HN 0.512 nan 8.270 nan 0.000 0.390 4 L N 1.800 123.179 121.223 0.260 0.000 2.316 4 L HA 0.549 4.876 4.340 -0.021 0.000 0.280 4 L C -1.632 175.337 176.870 0.165 0.000 1.006 4 L CA -0.602 54.428 54.840 0.318 0.000 0.836 4 L CB 1.883 44.203 42.059 0.435 0.000 1.221 4 L HN 0.645 nan 8.230 nan 0.000 0.418 5 V N 5.252 125.224 119.914 0.098 0.000 2.350 5 V HA 0.404 4.512 4.120 -0.021 0.000 0.276 5 V C 0.234 176.354 176.094 0.044 0.000 1.028 5 V CA -0.589 61.740 62.300 0.048 0.000 0.860 5 V CB 1.322 33.154 31.823 0.015 0.000 0.990 5 V HN 0.792 nan 8.190 nan 0.000 0.453 6 E N 3.713 123.947 120.200 0.057 0.000 2.283 6 E HA 0.703 5.041 4.350 -0.021 0.000 0.271 6 E C -0.310 176.329 176.600 0.065 0.000 1.031 6 E CA -0.256 56.199 56.400 0.092 0.000 0.868 6 E CB 1.454 31.225 29.700 0.118 0.000 1.094 6 E HN 0.835 nan 8.360 nan 0.000 0.401 7 S N 1.266 117.017 115.700 0.086 0.000 2.625 7 S HA 0.836 5.294 4.470 -0.021 0.000 0.271 7 S C -0.013 174.605 174.600 0.030 0.000 1.161 7 S CA -0.358 57.866 58.200 0.040 0.000 0.820 7 S CB 1.352 64.564 63.200 0.020 0.000 1.137 7 S HN 1.088 nan 8.310 nan 0.000 0.470 8 G N -0.623 108.171 108.800 -0.010 0.000 2.610 8 G HA2 0.504 4.451 3.960 -0.021 0.000 0.304 8 G HA3 0.504 4.451 3.960 -0.021 0.000 0.304 8 G C 0.435 175.290 174.900 -0.074 0.000 1.309 8 G CA 0.221 45.291 45.100 -0.050 0.000 0.906 8 G HN 2.868 nan 8.290 nan 0.000 0.521 9 G N -2.264 106.461 108.800 -0.124 0.000 2.409 9 G HA2 0.571 4.518 3.960 -0.021 0.000 0.421 9 G HA3 0.571 4.518 3.960 -0.021 0.000 0.421 9 G C 0.755 175.590 174.900 -0.108 0.000 1.259 9 G CA 1.024 46.039 45.100 -0.141 0.000 1.011 9 G HN 3.241 nan 8.290 nan 0.000 0.497 10 G N -2.057 106.692 108.800 -0.085 0.000 2.331 10 G HA2 0.534 4.482 3.960 -0.021 0.000 0.479 10 G HA3 0.534 4.482 3.960 -0.021 0.000 0.479 10 G C -1.264 173.604 174.900 -0.052 0.000 1.262 10 G CA 0.250 45.314 45.100 -0.059 0.000 1.029 10 G HN 2.233 nan 8.290 nan 0.000 0.487 11 L N 0.595 121.795 121.223 -0.038 0.000 2.322 11 L HA 0.886 5.213 4.340 -0.021 0.000 0.281 11 L C 0.405 177.256 176.870 -0.031 0.000 1.014 11 L CA -0.409 54.416 54.840 -0.025 0.000 0.815 11 L CB 1.552 43.603 42.059 -0.014 0.000 1.247 11 L HN 1.805 nan 8.230 nan 0.000 0.421 12 V N 1.492 121.390 119.914 -0.027 0.000 3.181 12 V HA 0.709 4.817 4.120 -0.021 0.000 0.308 12 V C -0.807 175.280 176.094 -0.011 0.000 1.214 12 V CA -0.877 61.407 62.300 -0.026 0.000 1.053 12 V CB 1.775 33.573 31.823 -0.041 0.000 1.069 12 V HN 0.732 nan 8.190 nan 0.000 0.441 13 Q N 1.084 120.878 119.800 -0.010 0.000 2.260 13 Q HA 0.599 4.927 4.340 -0.021 0.000 0.238 13 Q C -2.637 173.365 176.000 0.004 0.000 0.948 13 Q CA -2.243 53.559 55.803 -0.001 0.000 0.895 13 Q CB 0.539 29.274 28.738 -0.004 0.000 1.218 13 Q HN 0.604 nan 8.270 nan 0.000 0.470 14 P HA 0.064 nan 4.420 nan 0.000 0.265 14 P C 0.410 177.717 177.300 0.011 0.000 1.187 14 P CA 1.286 64.396 63.100 0.017 0.000 0.766 14 P CB 0.462 32.172 31.700 0.017 0.000 0.820 15 G N 1.449 110.258 108.800 0.016 0.000 2.217 15 G HA2 -0.176 3.772 3.960 -0.021 0.000 0.246 15 G HA3 -0.176 3.772 3.960 -0.021 0.000 0.246 15 G C 0.682 175.582 174.900 0.001 0.000 0.990 15 G CA -0.098 45.007 45.100 0.009 0.000 0.627 15 G HN 0.891 nan 8.290 nan 0.000 0.522 16 G N -0.048 108.749 108.800 -0.005 0.000 2.684 16 G HA2 0.628 4.575 3.960 -0.021 0.000 0.255 16 G HA3 0.628 4.575 3.960 -0.021 0.000 0.255 16 G C 0.343 175.222 174.900 -0.036 0.000 1.219 16 G CA 1.136 46.222 45.100 -0.023 0.000 0.901 16 G HN 1.792 nan 8.290 nan 0.000 0.548 17 S N -1.192 114.471 115.700 -0.062 0.000 2.569 17 S HA 0.786 5.243 4.470 -0.021 0.000 0.280 17 S C -0.991 173.529 174.600 -0.133 0.000 1.111 17 S CA -0.860 57.283 58.200 -0.095 0.000 0.887 17 S CB 1.887 65.040 63.200 -0.078 0.000 1.095 17 S HN 0.573 nan 8.310 nan 0.000 0.476 18 L N 1.183 122.283 121.223 -0.204 0.000 2.434 18 L HA 0.634 4.961 4.340 -0.021 0.000 0.260 18 L C -0.441 176.265 176.870 -0.274 0.000 0.983 18 L CA -0.779 53.926 54.840 -0.225 0.000 0.820 18 L CB 2.549 44.442 42.059 -0.276 0.000 1.361 18 L HN 0.776 nan 8.230 nan 0.000 0.410 19 R N 2.321 122.693 120.500 -0.214 0.000 2.343 19 R HA 0.678 5.005 4.340 -0.021 0.000 0.320 19 R C -1.386 174.789 176.300 -0.209 0.000 0.956 19 R CA -0.562 55.413 56.100 -0.207 0.000 0.836 19 R CB 1.142 31.382 30.300 -0.099 0.000 1.151 19 R HN 0.550 nan 8.270 nan 0.000 0.450 20 L N 2.697 123.711 121.223 -0.349 0.000 2.360 20 L HA 0.537 4.864 4.340 -0.021 0.000 0.271 20 L C 0.040 176.880 176.870 -0.051 0.000 1.057 20 L CA -0.659 53.999 54.840 -0.303 0.000 0.803 20 L CB 1.756 43.383 42.059 -0.719 0.000 1.207 20 L HN 0.753 nan 8.230 nan 0.000 0.445 21 S N 0.215 116.018 115.700 0.172 0.000 2.556 21 S HA 0.685 5.142 4.470 -0.021 0.000 0.271 21 S C -1.196 173.534 174.600 0.217 0.000 1.135 21 S CA -0.791 57.516 58.200 0.178 0.000 0.858 21 S CB 1.791 64.967 63.200 -0.040 0.000 1.114 21 S HN 0.586 nan 8.310 nan 0.000 0.468 22 c N 1.724 120.367 118.600 0.071 0.000 2.547 22 c HA 0.866 5.424 4.570 -0.021 0.000 0.313 22 c C -0.216 173.786 174.090 -0.148 0.000 1.191 22 c CA -0.315 56.016 56.329 0.003 0.000 1.474 22 c CB 1.584 44.089 42.510 -0.010 0.000 2.081 22 c HN 0.984 nan 8.230 nan 0.000 0.476 23 T N 2.434 116.914 114.554 -0.123 0.000 2.812 23 T HA 0.654 4.992 4.350 -0.021 0.000 0.282 23 T C -0.014 174.608 174.700 -0.130 0.000 0.990 23 T CA -0.128 61.833 62.100 -0.233 0.000 0.960 23 T CB 1.505 70.255 68.868 -0.197 0.000 0.948 23 T HN 0.915 nan 8.240 nan 0.000 0.438 24 A N 2.646 125.329 122.820 -0.228 0.000 2.340 24 A HA 0.729 5.037 4.320 -0.021 0.000 0.268 24 A C 0.244 177.700 177.584 -0.212 0.000 1.100 24 A CA -0.393 51.544 52.037 -0.167 0.000 0.803 24 A CB 0.476 19.196 19.000 -0.465 0.000 1.043 24 A HN 0.673 nan 8.150 nan 0.000 0.488 25 S N -0.475 115.164 115.700 -0.102 0.000 2.575 25 S HA 0.604 5.061 4.470 -0.021 0.000 0.278 25 S C 0.584 175.200 174.600 0.026 0.000 1.139 25 S CA 0.357 58.520 58.200 -0.061 0.000 0.954 25 S CB 1.511 64.702 63.200 -0.015 0.000 1.054 25 S HN 2.374 nan 8.310 nan 0.000 0.483 26 G N 1.960 110.764 108.800 0.007 0.000 2.159 26 G HA2 -0.222 3.726 3.960 -0.021 0.000 0.256 26 G HA3 -0.222 3.726 3.960 -0.021 0.000 0.256 26 G C -0.336 174.680 174.900 0.193 0.000 0.977 26 G CA 1.028 46.172 45.100 0.073 0.000 0.652 26 G HN 1.327 nan 8.290 nan 0.000 0.531 27 Y N -1.557 118.801 120.300 0.098 0.000 2.625 27 Y HA 0.724 5.262 4.550 -0.020 0.000 0.338 27 Y C -0.052 175.952 175.900 0.173 0.000 1.123 27 Y CA -0.918 57.289 58.100 0.179 0.000 1.046 27 Y CB 0.554 39.228 38.460 0.356 0.000 1.299 27 Y HN 0.174 nan 8.280 nan 0.000 0.464 28 T N 3.479 118.173 114.554 0.232 0.000 2.739 28 T HA 0.101 4.439 4.350 -0.021 0.000 0.298 28 T C 0.430 175.212 174.700 0.136 0.000 0.929 28 T CA -0.291 61.805 62.100 -0.006 0.000 1.014 28 T CB 0.048 68.712 68.868 -0.339 0.000 0.914 28 T HN 0.701 nan 8.240 nan 0.000 0.509 29 F N 3.769 123.626 119.950 -0.155 0.000 2.102 29 F HA -0.166 4.350 4.527 -0.019 0.000 0.298 29 F C 2.442 178.379 175.800 0.229 0.000 1.105 29 F CA 1.905 59.914 58.000 0.016 0.000 1.239 29 F CB -0.447 38.444 39.000 -0.181 0.000 0.991 29 F HN 0.581 nan 8.300 nan 0.000 0.474 30 S N -1.450 114.304 115.700 0.091 0.000 2.500 30 S HA -0.223 4.234 4.470 -0.021 0.000 0.239 30 S C 1.505 176.239 174.600 0.224 0.000 0.989 30 S CA 1.348 59.591 58.200 0.072 0.000 0.951 30 S CB -1.364 61.929 63.200 0.155 0.000 0.759 30 S HN 0.704 nan 8.310 nan 0.000 0.523 31 H N 0.302 119.420 119.070 0.081 0.000 2.539 31 H HA 0.337 4.881 4.556 -0.020 0.000 0.269 31 H C 0.408 175.780 175.328 0.073 0.000 0.980 31 H CA -0.239 55.861 56.048 0.087 0.000 1.152 31 H CB 0.363 30.196 29.762 0.119 0.000 1.407 31 H HN 0.243 nan 8.280 nan 0.000 0.564 32 R N 0.403 121.008 120.500 0.176 0.000 2.628 32 R HA 0.191 4.518 4.340 -0.021 0.000 0.288 32 R C -1.269 175.056 176.300 0.042 0.000 0.980 32 R CA -0.784 55.358 56.100 0.070 0.000 0.891 32 R CB 1.858 32.138 30.300 -0.033 0.000 1.188 32 R HN 0.147 nan 8.270 nan 0.000 0.450 33 Y N 1.492 121.719 120.300 -0.122 0.000 2.805 33 Y HA -0.090 4.450 4.550 -0.016 0.000 0.337 33 Y C 0.458 176.207 175.900 -0.253 0.000 1.252 33 Y CA 0.919 58.964 58.100 -0.092 0.000 1.515 33 Y CB 0.428 38.837 38.460 -0.085 0.000 1.305 33 Y HN 0.474 nan 8.280 nan 0.000 0.600 34 H N 1.921 120.999 119.070 0.013 0.000 2.747 34 H HA 0.659 5.204 4.556 -0.019 0.000 0.371 34 H C -0.737 174.598 175.328 0.012 0.000 1.161 34 H CA -1.049 55.000 56.048 0.002 0.000 1.167 34 H CB 1.515 31.268 29.762 -0.016 0.000 1.732 34 H HN 0.513 nan 8.280 nan 0.000 0.544 35 R N 1.001 121.528 120.500 0.045 0.000 2.774 35 R HA 0.357 4.685 4.340 -0.021 0.000 0.272 35 R C -1.453 174.817 176.300 -0.051 0.000 1.000 35 R CA -0.947 55.202 56.100 0.082 0.000 0.906 35 R CB 2.081 32.428 30.300 0.079 0.000 1.227 35 R HN 0.487 nan 8.270 nan 0.000 0.468 36 W N 2.215 123.684 121.300 0.282 0.000 2.632 36 W HA 0.481 5.129 4.660 -0.019 0.000 0.328 36 W C -0.541 176.194 176.519 0.361 0.000 1.044 36 W CA -0.430 57.097 57.345 0.304 0.000 1.225 36 W CB 1.187 30.833 29.460 0.310 0.000 1.396 36 W HN 0.429 nan 8.180 nan 0.000 0.499 37 F N 1.076 121.277 119.950 0.419 0.000 2.629 37 F HA 0.860 5.375 4.527 -0.019 0.000 0.316 37 F C -0.612 175.326 175.800 0.231 0.000 1.081 37 F CA -1.964 56.188 58.000 0.253 0.000 0.954 37 F CB 1.503 40.559 39.000 0.093 0.000 1.337 37 F HN 0.412 nan 8.300 nan 0.000 0.474 38 R N 1.428 122.046 120.500 0.197 0.000 2.808 38 R HA 0.685 5.013 4.340 -0.021 0.000 0.272 38 R C -1.867 174.520 176.300 0.145 0.000 0.995 38 R CA -0.978 55.013 56.100 -0.182 0.000 0.917 38 R CB 2.334 32.140 30.300 -0.823 0.000 1.217 38 R HN 0.896 nan 8.270 nan 0.000 0.471 39 Q N 1.381 121.255 119.800 0.122 0.000 2.281 39 Q HA 0.502 4.830 4.340 -0.021 0.000 0.263 39 Q C -1.828 174.248 176.000 0.128 0.000 0.989 39 Q CA -0.559 55.363 55.803 0.199 0.000 0.852 39 Q CB 2.561 31.508 28.738 0.348 0.000 1.337 39 Q HN 0.868 nan 8.270 nan 0.000 0.418 40 A N 4.192 127.071 122.820 0.099 0.000 2.306 40 A HA 0.828 5.135 4.320 -0.021 0.000 0.330 40 A C -2.526 175.114 177.584 0.094 0.000 1.146 40 A CA -1.518 50.572 52.037 0.089 0.000 0.827 40 A CB 0.635 19.680 19.000 0.075 0.000 1.178 40 A HN 0.491 nan 8.150 nan 0.000 0.490 41 P HA 0.367 nan 4.420 nan 0.000 0.276 41 P C 0.821 178.159 177.300 0.064 0.000 1.243 41 P CA 1.436 64.582 63.100 0.077 0.000 0.768 41 P CB 0.923 32.663 31.700 0.067 0.000 0.856 42 G N 2.147 110.984 108.800 0.061 0.000 2.175 42 G HA2 -0.221 3.727 3.960 -0.021 0.000 0.244 42 G HA3 -0.221 3.727 3.960 -0.021 0.000 0.244 42 G C -0.069 174.861 174.900 0.051 0.000 0.982 42 G CA -0.159 44.972 45.100 0.051 0.000 0.641 42 G HN 0.553 nan 8.290 nan 0.000 0.527 43 K N 0.831 121.267 120.400 0.060 0.000 2.375 43 K HA 0.528 4.835 4.320 -0.021 0.000 0.249 43 K C 0.294 176.935 176.600 0.068 0.000 0.942 43 K CA -0.740 55.581 56.287 0.058 0.000 0.806 43 K CB 1.992 34.527 32.500 0.059 0.000 1.227 43 K HN 0.475 nan 8.250 nan 0.000 0.430 44 E N 2.163 122.398 120.200 0.059 0.000 2.369 44 E HA 0.173 4.510 4.350 -0.021 0.000 0.255 44 E C -0.626 176.023 176.600 0.082 0.000 1.172 44 E CA -0.661 55.777 56.400 0.063 0.000 0.932 44 E CB 0.778 30.503 29.700 0.040 0.000 1.040 44 E HN 0.331 nan 8.360 nan 0.000 0.454 45 R N 0.436 120.991 120.500 0.093 0.000 2.679 45 R HA 0.079 4.406 4.340 -0.021 0.000 0.268 45 R C 0.010 176.365 176.300 0.092 0.000 1.044 45 R CA 0.410 56.591 56.100 0.135 0.000 1.105 45 R CB 0.418 30.773 30.300 0.092 0.000 0.989 45 R HN 0.619 nan 8.270 nan 0.000 0.447 46 E N 2.842 123.134 120.200 0.152 0.000 2.278 46 E HA 0.188 4.525 4.350 -0.021 0.000 0.272 46 E C -1.030 175.680 176.600 0.183 0.000 0.890 46 E CA -0.605 55.862 56.400 0.112 0.000 0.770 46 E CB 1.215 30.973 29.700 0.097 0.000 1.212 46 E HN 0.426 nan 8.360 nan 0.000 0.415 47 I N 4.885 125.521 120.570 0.109 0.000 2.471 47 I HA 0.012 4.169 4.170 -0.021 0.000 0.286 47 I C 1.364 177.608 176.117 0.212 0.000 1.079 47 I CA 0.043 61.446 61.300 0.171 0.000 1.398 47 I CB 1.165 39.183 38.000 0.029 0.000 1.403 47 I HN 0.540 nan 8.210 nan 0.000 0.530 48 V N 3.109 123.217 119.914 0.323 0.000 3.523 48 V HA 0.611 4.719 4.120 -0.021 0.000 0.255 48 V C 0.573 176.893 176.094 0.377 0.000 1.226 48 V CA 0.456 62.965 62.300 0.347 0.000 1.092 48 V CB 0.076 32.174 31.823 0.457 0.000 0.817 48 V HN 0.731 nan 8.190 nan 0.000 0.458 49 A N -0.374 122.663 122.820 0.362 0.000 2.577 49 A HA 0.790 5.097 4.320 -0.021 0.000 0.297 49 A C -1.311 176.400 177.584 0.211 0.000 1.060 49 A CA -0.321 51.846 52.037 0.216 0.000 0.697 49 A CB 2.024 21.238 19.000 0.357 0.000 1.281 49 A HN 0.535 nan 8.150 nan 0.000 0.402 50 V N 2.231 122.184 119.914 0.065 0.000 2.709 50 V HA 0.686 4.793 4.120 -0.021 0.000 0.308 50 V C -0.671 175.425 176.094 0.004 0.000 1.062 50 V CA -0.373 62.019 62.300 0.154 0.000 0.901 50 V CB 1.845 33.873 31.823 0.342 0.000 1.003 50 V HN 0.905 nan 8.190 nan 0.000 0.425 51 I N 3.324 123.893 120.570 -0.001 0.000 2.582 51 I HA 0.623 4.780 4.170 -0.021 0.000 0.292 51 I C 0.539 176.359 176.117 -0.496 0.000 1.066 51 I CA -0.070 61.119 61.300 -0.186 0.000 1.053 51 I CB 2.369 40.348 38.000 -0.034 0.000 1.241 51 I HN 0.843 nan 8.210 nan 0.000 0.421 52 S N 4.523 119.755 115.700 -0.780 0.000 2.634 52 S HA 0.222 4.679 4.470 -0.021 0.000 0.261 52 S C 0.765 174.994 174.600 -0.618 0.000 1.271 52 S CA -0.215 57.181 58.200 -1.339 0.000 0.985 52 S CB 1.268 63.992 63.200 -0.793 0.000 0.968 52 S HN 0.765 nan 8.310 nan 0.000 0.568 53 Q N 0.916 120.465 119.800 -0.418 0.000 2.061 53 Q HA -0.086 4.241 4.340 -0.021 0.000 0.204 53 Q C 2.505 178.443 176.000 -0.104 0.000 0.984 53 Q CA 2.241 57.952 55.803 -0.153 0.000 0.846 53 Q CB -0.496 28.240 28.738 -0.003 0.000 0.902 53 Q HN 0.944 nan 8.270 nan 0.000 0.421 54 S N -1.893 113.758 115.700 -0.082 0.000 2.527 54 S HA 0.198 4.656 4.470 -0.021 0.000 0.222 54 S C 1.522 176.101 174.600 -0.036 0.000 0.985 54 S CA 0.435 58.618 58.200 -0.028 0.000 0.921 54 S CB 0.360 63.553 63.200 -0.011 0.000 0.772 54 S HN 0.540 nan 8.310 nan 0.000 0.529 55 G N 1.067 109.809 108.800 -0.097 0.000 2.175 55 G HA2 -0.328 3.619 3.960 -0.021 0.000 0.244 55 G HA3 -0.328 3.619 3.960 -0.021 0.000 0.244 55 G C 0.571 175.419 174.900 -0.087 0.000 0.982 55 G CA 0.407 45.461 45.100 -0.076 0.000 0.641 55 G HN 0.472 nan 8.290 nan 0.000 0.527 56 M N -0.163 119.382 119.600 -0.092 0.000 2.229 56 M HA 0.112 4.579 4.480 -0.021 0.000 0.264 56 M C 1.304 177.530 176.300 -0.122 0.000 1.063 56 M CA 1.331 56.587 55.300 -0.073 0.000 1.114 56 M CB 0.037 32.611 32.600 -0.043 0.000 1.387 56 M HN 0.291 nan 8.290 nan 0.000 0.420 57 R N 0.802 121.170 120.500 -0.220 0.000 2.387 57 R HA 0.352 4.680 4.340 -0.021 0.000 0.314 57 R C -0.817 175.123 176.300 -0.600 0.000 0.958 57 R CA -0.327 55.538 56.100 -0.392 0.000 0.846 57 R CB 1.423 31.533 30.300 -0.316 0.000 1.147 57 R HN 0.134 nan 8.270 nan 0.000 0.447 58 T N -0.370 113.775 114.554 -0.682 0.000 2.886 58 T HA 0.581 4.919 4.350 -0.021 0.000 0.292 58 T C -0.946 173.276 174.700 -0.797 0.000 1.012 58 T CA -0.839 60.884 62.100 -0.628 0.000 0.982 58 T CB 1.005 69.724 68.868 -0.249 0.000 1.018 58 T HN 0.389 nan 8.240 nan 0.000 0.451 59 Y N 0.380 120.491 120.300 -0.315 0.000 2.536 59 Y HA 0.727 5.265 4.550 -0.021 0.000 0.347 59 Y C -0.926 174.683 175.900 -0.484 0.000 1.000 59 Y CA -1.540 56.425 58.100 -0.225 0.000 1.051 59 Y CB 1.715 40.143 38.460 -0.054 0.000 1.259 59 Y HN 0.710 nan 8.280 nan 0.000 0.468 60 Y N -0.023 120.428 120.300 0.250 0.000 2.512 60 Y HA 0.696 5.235 4.550 -0.019 0.000 0.348 60 Y C 0.050 176.026 175.900 0.127 0.000 0.990 60 Y CA -1.719 56.488 58.100 0.179 0.000 1.033 60 Y CB 1.749 40.285 38.460 0.127 0.000 1.259 60 Y HN 0.778 nan 8.280 nan 0.000 0.461 61 A N 1.444 124.423 122.820 0.265 0.000 2.498 61 A HA 0.065 4.373 4.320 -0.021 0.000 0.239 61 A C 0.803 178.456 177.584 0.115 0.000 1.068 61 A CA -0.080 52.047 52.037 0.150 0.000 0.766 61 A CB 0.087 19.158 19.000 0.119 0.000 1.003 61 A HN 0.896 nan 8.150 nan 0.000 0.497 62 D N 1.424 121.866 120.400 0.070 0.000 2.149 62 D HA -0.159 4.468 4.640 -0.021 0.000 0.198 62 D C 2.310 178.603 176.300 -0.011 0.000 0.990 62 D CA 2.097 56.120 54.000 0.038 0.000 0.839 62 D CB -0.243 40.572 40.800 0.026 0.000 0.948 62 D HN 0.715 nan 8.370 nan 0.000 0.460 63 S N -0.108 115.575 115.700 -0.028 0.000 2.469 63 S HA -0.120 4.338 4.470 -0.021 0.000 0.238 63 S C 1.902 176.389 174.600 -0.189 0.000 0.998 63 S CA 1.168 59.322 58.200 -0.077 0.000 0.957 63 S CB -0.268 62.899 63.200 -0.055 0.000 0.764 63 S HN 0.263 nan 8.310 nan 0.000 0.514 64 V N -3.112 116.667 119.914 -0.225 0.000 3.556 64 V HA 0.425 4.533 4.120 -0.021 0.000 0.287 64 V C 0.291 176.206 176.094 -0.298 0.000 1.422 64 V CA -0.680 61.322 62.300 -0.496 0.000 1.038 64 V CB -0.636 30.693 31.823 -0.824 0.000 0.850 64 V HN 0.160 nan 8.190 nan 0.000 0.437 65 K N 1.870 122.180 120.400 -0.151 0.000 2.473 65 K HA 0.304 4.612 4.320 -0.021 0.000 0.277 65 K C 1.356 177.843 176.600 -0.187 0.000 1.052 65 K CA 1.305 57.489 56.287 -0.172 0.000 1.114 65 K CB 0.040 32.510 32.500 -0.050 0.000 0.869 65 K HN 0.862 nan 8.250 nan 0.000 0.481 66 G N 3.102 111.750 108.800 -0.252 0.000 2.179 66 G HA2 -0.322 3.626 3.960 -0.021 0.000 0.260 66 G HA3 -0.322 3.626 3.960 -0.021 0.000 0.260 66 G C 0.787 175.626 174.900 -0.102 0.000 0.977 66 G CA 0.567 45.573 45.100 -0.158 0.000 0.641 66 G HN 0.710 nan 8.290 nan 0.000 0.533 67 R N -1.617 118.827 120.500 -0.093 0.000 2.243 67 R HA 0.365 4.693 4.340 -0.021 0.000 0.193 67 R C 0.224 176.702 176.300 0.297 0.000 0.933 67 R CA 0.210 56.344 56.100 0.057 0.000 1.105 67 R CB 0.359 30.665 30.300 0.010 0.000 1.169 67 R HN 0.238 nan 8.270 nan 0.000 0.599 68 F N 1.117 120.998 119.950 -0.115 0.000 2.425 68 F HA 0.422 4.936 4.527 -0.022 0.000 0.331 68 F C 0.204 175.943 175.800 -0.102 0.000 1.085 68 F CA -1.051 56.913 58.000 -0.060 0.000 1.028 68 F CB 1.868 40.907 39.000 0.064 0.000 1.177 68 F HN -0.273 nan 8.300 nan 0.000 0.487 69 T N 4.234 118.903 114.554 0.192 0.000 2.841 69 T HA 0.483 4.821 4.350 -0.021 0.000 0.285 69 T C -0.542 174.346 174.700 0.312 0.000 0.991 69 T CA -0.415 61.831 62.100 0.244 0.000 0.966 69 T CB 1.652 70.580 68.868 0.100 0.000 0.962 69 T HN 0.485 nan 8.240 nan 0.000 0.438 70 I N 3.677 124.538 120.570 0.486 0.000 2.385 70 I HA 0.643 4.800 4.170 -0.021 0.000 0.294 70 I C 0.007 176.302 176.117 0.297 0.000 0.988 70 I CA 0.113 61.634 61.300 0.368 0.000 1.265 70 I CB 0.676 38.888 38.000 0.352 0.000 1.388 70 I HN 0.817 nan 8.210 nan 0.000 0.480 71 S N 7.099 122.999 115.700 0.333 0.000 2.638 71 S HA 0.774 5.231 4.470 -0.021 0.000 0.274 71 S C -1.007 173.843 174.600 0.415 0.000 1.157 71 S CA -1.042 57.331 58.200 0.289 0.000 0.826 71 S CB 2.159 65.480 63.200 0.202 0.000 1.139 71 S HN 0.851 nan 8.310 nan 0.000 0.474 72 R N -0.015 120.697 120.500 0.353 0.000 2.707 72 R HA 0.658 4.986 4.340 -0.021 0.000 0.272 72 R C -2.280 174.238 176.300 0.364 0.000 1.011 72 R CA -0.714 55.635 56.100 0.415 0.000 0.893 72 R CB 1.509 32.028 30.300 0.366 0.000 1.233 72 R HN 0.597 nan 8.270 nan 0.000 0.464 73 D N 1.250 121.871 120.400 0.368 0.000 2.454 73 D HA 0.214 4.842 4.640 -0.021 0.000 0.247 73 D C -0.335 176.067 176.300 0.169 0.000 1.129 73 D CA -0.500 53.642 54.000 0.237 0.000 0.877 73 D CB 1.264 42.211 40.800 0.245 0.000 1.082 73 D HN 0.505 nan 8.370 nan 0.000 0.537 74 N N 2.182 121.026 118.700 0.240 0.000 2.244 74 N HA -0.102 4.625 4.740 -0.021 0.000 0.183 74 N C 1.690 177.270 175.510 0.118 0.000 1.016 74 N CA 1.074 54.306 53.050 0.303 0.000 0.866 74 N CB -0.060 38.584 38.487 0.260 0.000 0.980 74 N HN 0.543 nan 8.380 nan 0.000 0.430 75 A N 0.797 123.658 122.820 0.069 0.000 2.024 75 A HA -0.113 4.194 4.320 -0.021 0.000 0.220 75 A C 1.849 179.415 177.584 -0.029 0.000 1.164 75 A CA 1.397 53.447 52.037 0.022 0.000 0.643 75 A CB -0.183 18.833 19.000 0.027 0.000 0.806 75 A HN 0.243 nan 8.150 nan 0.000 0.451 76 K N -1.018 119.344 120.400 -0.063 0.000 2.358 76 K HA 0.096 4.404 4.320 -0.021 0.000 0.197 76 K C -0.259 176.159 176.600 -0.302 0.000 1.025 76 K CA -0.039 56.175 56.287 -0.122 0.000 1.104 76 K CB 0.316 32.785 32.500 -0.051 0.000 0.855 76 K HN 0.360 nan 8.250 nan 0.000 0.531 77 N N 1.747 120.185 118.700 -0.437 0.000 2.721 77 N HA -0.133 4.594 4.740 -0.021 0.000 0.249 77 N C -1.189 173.315 175.510 -1.677 0.000 1.072 77 N CA 1.317 53.785 53.050 -0.970 0.000 0.710 77 N CB -1.206 36.963 38.487 -0.530 0.000 0.993 77 N HN 0.149 nan 8.380 nan 0.000 0.547 78 T N -0.606 113.120 114.554 -1.380 0.000 2.881 78 T HA 0.526 4.864 4.350 -0.021 0.000 0.290 78 T C -0.225 174.087 174.700 -0.646 0.000 1.000 78 T CA -0.522 61.017 62.100 -0.935 0.000 0.978 78 T CB 2.984 71.490 68.868 -0.603 0.000 0.997 78 T HN 0.003 nan 8.240 nan 0.000 0.443 79 V N 3.969 123.635 119.914 -0.414 0.000 2.667 79 V HA 0.763 4.871 4.120 -0.021 0.000 0.308 79 V C -1.744 174.260 176.094 -0.150 0.000 1.048 79 V CA -0.581 61.706 62.300 -0.020 0.000 0.928 79 V CB 1.219 33.151 31.823 0.182 0.000 1.004 79 V HN 0.861 nan 8.190 nan 0.000 0.444 80 Y N 4.916 125.471 120.300 0.426 0.000 2.524 80 Y HA 0.744 5.281 4.550 -0.021 0.000 0.344 80 Y C -0.494 175.517 175.900 0.185 0.000 1.012 80 Y CA -0.947 57.325 58.100 0.288 0.000 1.068 80 Y CB 2.053 40.571 38.460 0.097 0.000 1.249 80 Y HN 0.559 nan 8.280 nan 0.000 0.468 81 L N 2.626 123.707 121.223 -0.236 0.000 2.406 81 L HA 0.474 4.802 4.340 -0.021 0.000 0.270 81 L C -1.100 175.504 176.870 -0.444 0.000 0.982 81 L CA -0.657 53.817 54.840 -0.610 0.000 0.843 81 L CB 1.481 42.547 42.059 -1.655 0.000 1.225 81 L HN 0.652 nan 8.230 nan 0.000 0.412 82 Q N 4.963 124.623 119.800 -0.233 0.000 2.322 82 Q HA 0.563 4.891 4.340 -0.021 0.000 0.256 82 Q C -1.343 174.465 176.000 -0.320 0.000 0.960 82 Q CA 0.394 56.062 55.803 -0.224 0.000 0.934 82 Q CB 1.035 29.711 28.738 -0.103 0.000 1.200 82 Q HN 0.677 nan 8.270 nan 0.000 0.435 83 M N 4.318 123.642 119.600 -0.459 0.000 2.023 83 M HA 0.437 4.905 4.480 -0.021 0.000 0.325 83 M C -0.896 175.264 176.300 -0.234 0.000 0.963 83 M CA -0.631 54.267 55.300 -0.670 0.000 0.928 83 M CB 1.141 33.057 32.600 -1.139 0.000 1.429 83 M HN 0.483 nan 8.290 nan 0.000 0.404 84 N N 0.456 119.155 118.700 -0.001 0.000 2.477 84 N HA 0.434 5.161 4.740 -0.021 0.000 0.284 84 N C -0.035 175.539 175.510 0.106 0.000 1.182 84 N CA -0.373 52.693 53.050 0.027 0.000 0.949 84 N CB 1.569 40.065 38.487 0.014 0.000 1.204 84 N HN 0.616 nan 8.380 nan 0.000 0.526 85 S N -0.579 115.154 115.700 0.054 0.000 3.682 85 S HA -0.174 4.284 4.470 -0.021 0.000 0.354 85 S C 0.136 174.792 174.600 0.094 0.000 1.034 85 S CA 0.127 58.361 58.200 0.056 0.000 1.084 85 S CB -1.711 61.515 63.200 0.043 0.000 0.903 85 S HN 0.395 nan 8.310 nan 0.000 0.470 86 L N 0.724 122.003 121.223 0.094 0.000 2.483 86 L HA 0.210 4.538 4.340 -0.021 0.000 0.276 86 L C 0.797 177.718 176.870 0.085 0.000 1.213 86 L CA 0.707 55.622 54.840 0.125 0.000 0.843 86 L CB 0.350 42.447 42.059 0.063 0.000 1.107 86 L HN 0.233 nan 8.230 nan 0.000 0.487 87 K N 3.075 123.537 120.400 0.102 0.000 2.395 87 K HA 0.353 4.661 4.320 -0.021 0.000 0.247 87 K C -1.973 174.675 176.600 0.079 0.000 0.973 87 K CA -1.701 54.627 56.287 0.069 0.000 0.828 87 K CB 1.749 34.279 32.500 0.051 0.000 1.272 87 K HN 0.092 nan 8.250 nan 0.000 0.439 88 P HA -0.260 nan 4.420 nan 0.000 0.216 88 P C 0.696 178.042 177.300 0.078 0.000 1.150 88 P CA 1.371 64.508 63.100 0.061 0.000 0.843 88 P CB 0.188 31.915 31.700 0.044 0.000 0.787 89 E N -0.814 119.430 120.200 0.072 0.000 2.409 89 E HA -0.158 4.180 4.350 -0.021 0.000 0.198 89 E C 0.668 177.340 176.600 0.121 0.000 1.024 89 E CA 0.921 57.368 56.400 0.077 0.000 0.861 89 E CB -0.849 28.882 29.700 0.051 0.000 0.788 89 E HN 0.327 nan 8.360 nan 0.000 0.521 90 D N 1.603 122.105 120.400 0.170 0.000 2.363 90 D HA -0.016 4.612 4.640 -0.021 0.000 0.220 90 D C 0.075 176.578 176.300 0.339 0.000 0.994 90 D CA 0.458 54.644 54.000 0.310 0.000 0.890 90 D CB -0.070 40.969 40.800 0.398 0.000 0.906 90 D HN 0.050 nan 8.370 nan 0.000 0.530 91 T N 1.487 116.167 114.554 0.210 0.000 2.871 91 T HA 0.380 4.717 4.350 -0.021 0.000 0.296 91 T C 0.273 175.089 174.700 0.193 0.000 0.998 91 T CA 0.174 62.388 62.100 0.190 0.000 1.162 91 T CB 0.710 69.647 68.868 0.115 0.000 0.947 91 T HN 0.192 nan 8.240 nan 0.000 0.536 92 A N 4.091 127.055 122.820 0.240 0.000 2.489 92 A HA 0.541 4.848 4.320 -0.021 0.000 0.293 92 A C -1.062 176.605 177.584 0.140 0.000 1.004 92 A CA -0.965 51.140 52.037 0.113 0.000 0.626 92 A CB 0.789 19.733 19.000 -0.095 0.000 1.345 92 A HN 0.555 nan 8.150 nan 0.000 0.447 93 M N 1.166 120.779 119.600 0.021 0.000 2.188 93 M HA 0.320 4.788 4.480 -0.021 0.000 0.354 93 M C -1.232 174.889 176.300 -0.299 0.000 1.342 93 M CA 0.617 55.857 55.300 -0.100 0.000 1.117 93 M CB -0.606 31.928 32.600 -0.109 0.000 1.670 93 M HN 0.595 nan 8.290 nan 0.000 0.466 94 Y N 2.680 122.755 120.300 -0.375 0.000 2.377 94 Y HA 0.456 4.993 4.550 -0.021 0.000 0.339 94 Y C -0.877 174.765 175.900 -0.430 0.000 1.011 94 Y CA -0.501 57.455 58.100 -0.240 0.000 1.093 94 Y CB 1.540 39.980 38.460 -0.034 0.000 1.201 94 Y HN 0.471 nan 8.280 nan 0.000 0.455 95 Y N 1.499 121.797 120.300 -0.003 0.000 2.462 95 Y HA 0.509 5.047 4.550 -0.020 0.000 0.346 95 Y C -0.107 175.740 175.900 -0.088 0.000 0.976 95 Y CA -1.507 56.528 58.100 -0.108 0.000 1.044 95 Y CB 1.380 39.509 38.460 -0.552 0.000 1.230 95 Y HN 0.713 nan 8.280 nan 0.000 0.455 96 c N 0.733 119.303 118.600 -0.050 0.000 2.364 96 c HA 1.016 5.573 4.570 -0.021 0.000 0.356 96 c C 0.038 174.204 174.090 0.128 0.000 1.201 96 c CA -0.741 55.284 56.329 -0.508 0.000 2.227 96 c CB 0.318 42.196 42.510 -1.053 0.000 2.387 96 c HN 1.020 nan 8.230 nan 0.000 0.546 97 A N 1.202 124.086 122.820 0.107 0.000 2.520 97 A HA 0.843 5.151 4.320 -0.021 0.000 0.298 97 A C -0.370 177.256 177.584 0.071 0.000 1.051 97 A CA 0.052 52.254 52.037 0.275 0.000 0.690 97 A CB 0.830 19.989 19.000 0.266 0.000 1.281 97 A HN 2.216 nan 8.150 nan 0.000 0.402 98 A N 0.857 123.690 122.820 0.022 0.000 2.354 98 A HA 0.826 5.133 4.320 -0.021 0.000 0.269 98 A C 0.695 178.123 177.584 -0.261 0.000 1.109 98 A CA 0.484 52.249 52.037 -0.453 0.000 0.800 98 A CB 0.473 19.208 19.000 -0.442 0.000 1.045 98 A HN 2.255 nan 8.150 nan 0.000 0.489 99 G N -0.214 108.410 108.800 -0.293 0.000 2.896 99 G HA2 0.658 4.606 3.960 -0.021 0.000 0.247 99 G HA3 0.658 4.606 3.960 -0.021 0.000 0.247 99 G C -0.095 174.677 174.900 -0.212 0.000 1.187 99 G CA 0.430 45.401 45.100 -0.214 0.000 0.837 99 G HN 1.327 nan 8.290 nan 0.000 0.559 100 T N -2.606 111.817 114.554 -0.217 0.000 2.841 100 T HA 0.431 4.769 4.350 -0.021 0.000 0.276 100 T C 1.441 175.842 174.700 -0.499 0.000 1.003 100 T CA 0.184 62.127 62.100 -0.262 0.000 0.995 100 T CB 1.816 70.546 68.868 -0.230 0.000 1.260 100 T HN 0.780 nan 8.240 nan 0.000 0.581 101 R N 0.426 120.479 120.500 -0.744 0.000 2.189 101 R HA 0.100 4.427 4.340 -0.021 0.000 0.218 101 R C 1.557 177.454 176.300 -0.671 0.000 1.074 101 R CA 0.904 56.189 56.100 -1.359 0.000 0.991 101 R CB -0.296 29.432 30.300 -0.953 0.000 0.883 101 R HN 0.551 nan 8.270 nan 0.000 0.457 102 K N -0.327 119.824 120.400 -0.414 0.000 2.334 102 K HA 0.101 4.408 4.320 -0.021 0.000 0.195 102 K C -0.146 176.304 176.600 -0.250 0.000 1.045 102 K CA 0.258 56.379 56.287 -0.278 0.000 1.004 102 K CB 0.280 32.654 32.500 -0.210 0.000 0.837 102 K HN 0.073 nan 8.250 nan 0.000 0.510 103 N N -0.968 117.571 118.700 -0.268 0.000 2.308 103 N HA 0.018 4.746 4.740 -0.021 0.000 0.283 103 N C 0.058 175.380 175.510 -0.313 0.000 1.105 103 N CA -0.332 52.560 53.050 -0.263 0.000 0.840 103 N CB 2.017 40.383 38.487 -0.202 0.000 1.633 103 N HN -0.203 nan 8.380 nan 0.000 0.476 104 V N 2.106 121.736 119.914 -0.474 0.000 2.490 104 V HA 0.137 4.244 4.120 -0.021 0.000 0.250 104 V C -0.207 175.539 176.094 -0.579 0.000 1.061 104 V CA 1.268 63.173 62.300 -0.658 0.000 1.064 104 V CB -0.285 30.841 31.823 -1.162 0.000 0.670 104 V HN 0.573 nan 8.190 nan 0.000 0.461 105 W N 0.279 121.434 121.300 -0.243 0.000 2.578 105 W HA 0.524 5.168 4.660 -0.026 0.000 0.353 105 W C 0.686 177.063 176.519 -0.236 0.000 1.088 105 W CA -0.531 56.677 57.345 -0.228 0.000 1.235 105 W CB 0.759 30.090 29.460 -0.216 0.000 1.362 105 W HN 0.038 nan 8.180 nan 0.000 0.592 106 T N -1.412 113.153 114.554 0.019 0.000 2.748 106 T HA 0.194 4.531 4.350 -0.021 0.000 0.304 106 T C 0.971 175.617 174.700 -0.090 0.000 1.041 106 T CA -0.295 61.696 62.100 -0.182 0.000 1.033 106 T CB 0.995 69.576 68.868 -0.479 0.000 0.995 106 T HN 0.498 nan 8.240 nan 0.000 0.536 107 R N 0.793 121.217 120.500 -0.126 0.000 2.092 107 R HA 0.023 4.350 4.340 -0.021 0.000 0.231 107 R C 1.178 177.388 176.300 -0.149 0.000 1.119 107 R CA 0.995 57.029 56.100 -0.111 0.000 0.970 107 R CB -0.125 30.112 30.300 -0.104 0.000 0.864 107 R HN 0.812 nan 8.270 nan 0.000 0.440 108 Q N -0.940 118.745 119.800 -0.191 0.000 2.495 108 Q HA 0.182 4.509 4.340 -0.021 0.000 0.287 108 Q C -0.926 174.891 176.000 -0.304 0.000 1.078 108 Q CA -0.932 54.638 55.803 -0.389 0.000 0.793 108 Q CB 1.276 29.629 28.738 -0.642 0.000 1.459 108 Q HN 0.229 nan 8.270 nan 0.000 0.422 109 H N -0.909 118.175 119.070 0.025 0.000 2.655 109 H HA -0.097 4.448 4.556 -0.019 0.000 0.313 109 H C -1.774 173.673 175.328 0.199 0.000 1.141 109 H CA 1.040 57.130 56.048 0.069 0.000 1.138 109 H CB -1.429 28.403 29.762 0.116 0.000 1.446 109 H HN 0.613 nan 8.280 nan 0.000 0.415 110 P HA -0.166 nan 4.420 nan 0.000 0.220 110 P C 1.693 179.225 177.300 0.386 0.000 1.148 110 P CA 0.888 64.114 63.100 0.211 0.000 0.803 110 P CB -0.121 31.491 31.700 -0.147 0.000 0.782 111 F N 1.484 121.480 119.950 0.076 0.000 2.269 111 F HA -0.101 4.414 4.527 -0.020 0.000 0.301 111 F C 1.694 177.582 175.800 0.146 0.000 1.082 111 F CA 0.668 58.773 58.000 0.176 0.000 1.360 111 F CB -1.461 37.595 39.000 0.094 0.000 1.041 111 F HN -0.047 nan 8.300 nan 0.000 0.512 112 D N -1.679 118.859 120.400 0.229 0.000 2.350 112 D HA -0.168 4.459 4.640 -0.021 0.000 0.216 112 D C 0.732 176.858 176.300 -0.289 0.000 0.968 112 D CA 1.119 55.048 54.000 -0.119 0.000 0.894 112 D CB -0.395 40.186 40.800 -0.366 0.000 0.909 112 D HN 0.356 nan 8.370 nan 0.000 0.520 113 Y N -1.741 118.656 120.300 0.163 0.000 2.713 113 Y HA 0.230 4.769 4.550 -0.018 0.000 0.269 113 Y C -0.242 175.870 175.900 0.353 0.000 1.106 113 Y CA -1.051 57.106 58.100 0.097 0.000 1.174 113 Y CB 0.204 38.571 38.460 -0.155 0.000 1.186 113 Y HN -0.128 nan 8.280 nan 0.000 0.555 114 W N 1.874 123.321 121.300 0.244 0.000 2.554 114 W HA 0.697 5.346 4.660 -0.018 0.000 0.324 114 W C 0.117 176.745 176.519 0.183 0.000 1.018 114 W CA -1.798 55.714 57.345 0.279 0.000 1.243 114 W CB 1.057 30.635 29.460 0.196 0.000 1.345 114 W HN 0.169 nan 8.180 nan 0.000 0.441 115 G N 3.534 112.577 108.800 0.406 0.000 2.559 115 G HA2 -0.004 3.944 3.960 -0.021 0.000 0.235 115 G HA3 -0.004 3.944 3.960 -0.021 0.000 0.235 115 G C 0.379 175.266 174.900 -0.022 0.000 1.266 115 G CA -0.202 44.997 45.100 0.165 0.000 0.847 115 G HN 0.704 nan 8.290 nan 0.000 0.583 116 Q N 0.388 120.150 119.800 -0.063 0.000 2.364 116 Q HA 0.227 4.554 4.340 -0.021 0.000 0.207 116 Q C 1.351 177.349 176.000 -0.003 0.000 0.970 116 Q CA 0.787 56.509 55.803 -0.135 0.000 0.888 116 Q CB 0.059 28.738 28.738 -0.098 0.000 0.951 116 Q HN 1.136 nan 8.270 nan 0.000 0.469 117 G N 0.075 108.869 108.800 -0.009 0.000 2.788 117 G HA2 -0.128 3.819 3.960 -0.021 0.000 0.686 117 G HA3 -0.128 3.819 3.960 -0.021 0.000 0.686 117 G C -0.817 173.953 174.900 -0.216 0.000 1.147 117 G CA -0.333 44.536 45.100 -0.384 0.000 0.755 117 G HN 0.029 nan 8.290 nan 0.000 0.634 118 T N 0.368 114.794 114.554 -0.213 0.000 2.900 118 T HA 0.604 4.942 4.350 -0.021 0.000 0.295 118 T C -0.064 174.599 174.700 -0.063 0.000 1.044 118 T CA -0.276 61.768 62.100 -0.093 0.000 0.995 118 T CB 1.764 70.608 68.868 -0.040 0.000 1.072 118 T HN 1.000 nan 8.240 nan 0.000 0.473 119 Q N 2.602 122.382 119.800 -0.033 0.000 2.304 119 Q HA 0.535 4.863 4.340 -0.021 0.000 0.260 119 Q C -1.305 174.700 176.000 0.009 0.000 0.965 119 Q CA -0.111 55.700 55.803 0.014 0.000 0.898 119 Q CB 0.771 29.514 28.738 0.009 0.000 1.196 119 Q HN 0.475 nan 8.270 nan 0.000 0.402 120 V N 4.503 124.460 119.914 0.072 0.000 2.409 120 V HA 0.539 4.646 4.120 -0.021 0.000 0.291 120 V C -0.581 175.554 176.094 0.068 0.000 1.020 120 V CA -0.582 61.710 62.300 -0.013 0.000 0.848 120 V CB 2.013 33.702 31.823 -0.225 0.000 0.990 120 V HN 0.897 nan 8.190 nan 0.000 0.430 121 T N 4.282 118.851 114.554 0.024 0.000 2.848 121 T HA 0.579 4.917 4.350 -0.021 0.000 0.285 121 T C -0.622 174.094 174.700 0.026 0.000 0.995 121 T CA -0.429 61.697 62.100 0.043 0.000 0.970 121 T CB 1.808 70.695 68.868 0.032 0.000 0.976 121 T HN 0.303 nan 8.240 nan 0.000 0.441 122 V N 3.690 123.631 119.914 0.045 0.000 2.378 122 V HA 0.438 4.545 4.120 -0.021 0.000 0.288 122 V C 0.570 176.684 176.094 0.033 0.000 1.016 122 V CA -0.984 61.337 62.300 0.035 0.000 0.840 122 V CB 1.374 33.228 31.823 0.053 0.000 0.994 122 V HN 1.084 nan 8.190 nan 0.000 0.431 123 S N 3.895 119.607 115.700 0.021 0.000 2.576 123 S HA 0.434 4.892 4.470 -0.021 0.000 0.276 123 S C 0.456 175.069 174.600 0.021 0.000 1.339 123 S CA -0.243 57.969 58.200 0.019 0.000 1.039 123 S CB 1.159 64.366 63.200 0.012 0.000 0.902 123 S HN 1.001 nan 8.310 nan 0.000 0.516 124 S N 0.000 115.713 115.700 0.021 0.000 2.498 124 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 124 S CA 0.000 58.212 58.200 0.021 0.000 1.107 124 S CB 0.000 63.213 63.200 0.022 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517