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 1ohq_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFRIS DEDMGWVRQA PGKGLEWVSS DATA SEQUENCE IYGPSGSTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcASAL DATA SEQUENCE EPLSEPLGFW GQGTLVTVSS 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 0.000 176.559 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 1 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 2 V N 1.454 121.271 119.914 -0.163 0.000 2.614 2 V HA 0.540 4.660 4.120 0.000 0.000 0.291 2 V C 0.129 176.116 176.094 -0.177 0.000 1.049 2 V CA 0.386 62.537 62.300 -0.249 0.000 1.038 2 V CB 0.938 32.291 31.823 -0.784 0.000 0.980 2 V HN 0.708 nan 8.190 nan 0.000 0.481 3 Q N 3.492 123.281 119.800 -0.018 0.000 2.379 3 Q HA 0.601 4.941 4.340 0.000 0.000 0.278 3 Q C -1.984 174.105 176.000 0.147 0.000 1.068 3 Q CA -0.857 54.978 55.803 0.053 0.000 0.816 3 Q CB 2.469 31.232 28.738 0.041 0.000 1.387 3 Q HN 0.432 nan 8.270 nan 0.000 0.413 4 L N 2.604 123.928 121.223 0.168 0.000 2.372 4 L HA 0.502 4.842 4.340 0.000 0.000 0.274 4 L C -1.491 175.452 176.870 0.122 0.000 0.988 4 L CA -0.313 54.629 54.840 0.169 0.000 0.833 4 L CB 1.629 43.822 42.059 0.224 0.000 1.236 4 L HN 0.507 nan 8.230 nan 0.000 0.410 5 L N 3.694 124.966 121.223 0.082 0.000 2.316 5 L HA 0.513 4.853 4.340 0.000 0.000 0.280 5 L C -0.107 176.812 176.870 0.081 0.000 1.006 5 L CA -0.045 54.840 54.840 0.075 0.000 0.836 5 L CB 1.225 43.316 42.059 0.052 0.000 1.221 5 L HN 0.579 nan 8.230 nan 0.000 0.418 6 E N 2.508 122.772 120.200 0.107 0.000 2.313 6 E HA 0.668 5.018 4.350 0.000 0.000 0.272 6 E C -0.531 176.131 176.600 0.104 0.000 1.038 6 E CA -0.403 56.086 56.400 0.148 0.000 0.863 6 E CB 1.252 31.070 29.700 0.197 0.000 1.060 6 E HN 0.694 nan 8.360 nan 0.000 0.402 7 S N 0.603 116.367 115.700 0.107 0.000 2.720 7 S HA 0.895 5.365 4.470 0.000 0.000 0.287 7 S C 0.236 174.863 174.600 0.044 0.000 1.168 7 S CA -0.467 57.770 58.200 0.063 0.000 0.832 7 S CB 1.633 64.865 63.200 0.053 0.000 1.166 7 S HN 0.943 nan 8.310 nan 0.000 0.493 8 G N -0.637 108.170 108.800 0.012 0.000 2.660 8 G HA2 0.417 4.378 3.960 0.000 0.000 0.215 8 G HA3 0.417 4.378 3.960 0.000 0.000 0.215 8 G C 0.601 175.469 174.900 -0.053 0.000 1.345 8 G CA 0.174 45.258 45.100 -0.027 0.000 0.877 8 G HN 2.811 nan 8.290 nan 0.000 0.549 9 G N -2.265 106.474 108.800 -0.103 0.000 2.829 9 G HA2 0.509 4.469 3.960 0.000 0.000 0.628 9 G HA3 0.509 4.469 3.960 0.000 0.000 0.628 9 G C 1.060 175.919 174.900 -0.068 0.000 1.412 9 G CA 0.704 45.738 45.100 -0.110 0.000 0.864 9 G HN 3.217 nan 8.290 nan 0.000 0.544 10 G N -1.714 107.053 108.800 -0.056 0.000 2.288 10 G HA2 0.568 4.528 3.960 0.000 0.000 0.227 10 G HA3 0.568 4.528 3.960 0.000 0.000 0.227 10 G C -1.486 173.396 174.900 -0.029 0.000 1.339 10 G CA 0.272 45.351 45.100 -0.035 0.000 1.057 10 G HN 2.243 nan 8.290 nan 0.000 0.470 11 L N 1.031 122.240 121.223 -0.023 0.000 2.349 11 L HA 0.834 5.174 4.340 0.000 0.000 0.278 11 L C 0.110 176.969 176.870 -0.018 0.000 0.996 11 L CA -0.749 54.082 54.840 -0.014 0.000 0.825 11 L CB 1.398 43.453 42.059 -0.006 0.000 1.243 11 L HN 1.576 nan 8.230 nan 0.000 0.412 12 V N 1.709 121.612 119.914 -0.017 0.000 3.141 12 V HA 0.670 4.790 4.120 0.000 0.000 0.312 12 V C -0.523 175.567 176.094 -0.007 0.000 1.157 12 V CA -0.866 61.423 62.300 -0.018 0.000 1.041 12 V CB 1.808 33.611 31.823 -0.032 0.000 1.071 12 V HN 0.797 nan 8.190 nan 0.000 0.441 13 Q N 0.871 120.667 119.800 -0.006 0.000 2.212 13 Q HA 0.480 4.820 4.340 0.000 0.000 0.238 13 Q C -2.561 173.441 176.000 0.004 0.000 0.955 13 Q CA -1.880 53.923 55.803 0.000 0.000 0.906 13 Q CB 1.087 29.824 28.738 -0.001 0.000 1.215 13 Q HN 0.572 nan 8.270 nan 0.000 0.478 14 P HA -0.072 nan 4.420 nan 0.000 0.264 14 P C 0.451 177.757 177.300 0.010 0.000 1.183 14 P CA 1.197 64.306 63.100 0.015 0.000 0.763 14 P CB 0.266 31.974 31.700 0.015 0.000 0.807 15 G N 1.636 110.445 108.800 0.015 0.000 2.217 15 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 15 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 15 G C 0.692 175.593 174.900 0.002 0.000 0.990 15 G CA -0.037 45.069 45.100 0.009 0.000 0.627 15 G HN 0.876 nan 8.290 nan 0.000 0.522 16 G N -0.176 108.622 108.800 -0.003 0.000 2.489 16 G HA2 0.734 4.694 3.960 0.000 0.000 0.271 16 G HA3 0.734 4.694 3.960 0.000 0.000 0.271 16 G C 0.369 175.251 174.900 -0.029 0.000 1.427 16 G CA 1.129 46.218 45.100 -0.018 0.000 1.057 16 G HN 1.887 nan 8.290 nan 0.000 0.532 17 S N -2.216 113.452 115.700 -0.053 0.000 2.615 17 S HA 0.747 5.217 4.470 0.000 0.000 0.269 17 S C -1.271 173.258 174.600 -0.118 0.000 1.161 17 S CA -0.858 57.289 58.200 -0.089 0.000 0.817 17 S CB 1.685 64.835 63.200 -0.083 0.000 1.131 17 S HN 0.672 nan 8.310 nan 0.000 0.467 18 L N 0.332 121.449 121.223 -0.177 0.000 2.506 18 L HA 0.615 4.955 4.340 0.000 0.000 0.257 18 L C -0.801 175.925 176.870 -0.241 0.000 0.964 18 L CA -0.675 54.049 54.840 -0.194 0.000 0.836 18 L CB 2.574 44.498 42.059 -0.225 0.000 1.384 18 L HN 0.845 nan 8.230 nan 0.000 0.410 19 R N 2.135 122.524 120.500 -0.185 0.000 2.360 19 R HA 0.571 4.911 4.340 0.000 0.000 0.318 19 R C -1.425 174.790 176.300 -0.142 0.000 0.950 19 R CA -0.806 55.191 56.100 -0.171 0.000 0.837 19 R CB 1.147 31.387 30.300 -0.100 0.000 1.165 19 R HN 0.363 nan 8.270 nan 0.000 0.458 20 L N 2.322 123.392 121.223 -0.256 0.000 2.371 20 L HA 0.346 4.686 4.340 0.000 0.000 0.272 20 L C -0.003 176.898 176.870 0.051 0.000 1.124 20 L CA 0.486 55.198 54.840 -0.214 0.000 0.816 20 L CB 1.693 43.376 42.059 -0.627 0.000 1.129 20 L HN 0.617 nan 8.230 nan 0.000 0.448 21 S N 0.586 116.388 115.700 0.171 0.000 2.566 21 S HA 0.590 5.060 4.470 0.000 0.000 0.298 21 S C -0.998 173.748 174.600 0.242 0.000 1.083 21 S CA -0.630 57.674 58.200 0.172 0.000 0.978 21 S CB 1.867 65.147 63.200 0.134 0.000 1.073 21 S HN 0.718 nan 8.310 nan 0.000 0.491 22 c N 2.938 121.593 118.600 0.092 0.000 2.789 22 c HA 0.753 5.323 4.570 0.000 0.000 0.324 22 c C 0.038 174.087 174.090 -0.068 0.000 1.042 22 c CA -0.558 55.798 56.329 0.046 0.000 1.396 22 c CB -1.393 41.071 42.510 -0.077 0.000 1.870 22 c HN 0.947 nan 8.230 nan 0.000 0.470 23 A N 4.678 127.474 122.820 -0.040 0.000 2.343 23 A HA 0.698 5.018 4.320 0.000 0.000 0.305 23 A C 0.639 178.186 177.584 -0.062 0.000 1.308 23 A CA 0.370 52.366 52.037 -0.069 0.000 0.949 23 A CB 0.149 19.127 19.000 -0.036 0.000 1.148 23 A HN 1.728 nan 8.150 nan 0.000 0.545 24 A N 2.843 125.581 122.820 -0.137 0.000 2.322 24 A HA 0.735 5.055 4.320 0.000 0.000 0.269 24 A C 0.553 178.006 177.584 -0.219 0.000 1.094 24 A CA 0.259 52.178 52.037 -0.196 0.000 0.807 24 A CB 0.319 18.995 19.000 -0.541 0.000 1.047 24 A HN 1.999 nan 8.150 nan 0.000 0.487 25 S N -0.020 115.602 115.700 -0.130 0.000 2.541 25 S HA 0.672 5.142 4.470 0.000 0.000 0.271 25 S C 0.358 174.970 174.600 0.020 0.000 1.133 25 S CA 0.328 58.478 58.200 -0.084 0.000 0.876 25 S CB 1.255 64.435 63.200 -0.033 0.000 1.105 25 S HN 2.654 nan 8.310 nan 0.000 0.470 26 G N 0.960 109.768 108.800 0.015 0.000 2.195 26 G HA2 -0.083 3.877 3.960 0.000 0.000 0.246 26 G HA3 -0.083 3.877 3.960 0.000 0.000 0.246 26 G C -0.129 174.885 174.900 0.190 0.000 0.984 26 G CA 0.532 45.679 45.100 0.079 0.000 0.633 26 G HN 2.087 nan 8.290 nan 0.000 0.525 27 F N -1.816 118.093 119.950 -0.068 0.000 2.817 27 F HA 0.833 5.360 4.527 0.000 0.000 0.317 27 F C -0.913 174.876 175.800 -0.019 0.000 1.168 27 F CA -1.876 56.096 58.000 -0.045 0.000 0.911 27 F CB 0.560 39.526 39.000 -0.056 0.000 1.337 27 F HN 0.013 nan 8.300 nan 0.000 0.464 28 R N 2.590 123.044 120.500 -0.076 0.000 2.294 28 R HA 0.412 4.752 4.340 0.000 0.000 0.319 28 R C 0.883 177.107 176.300 -0.126 0.000 0.984 28 R CA -0.390 55.607 56.100 -0.171 0.000 0.861 28 R CB 1.150 31.441 30.300 -0.015 0.000 1.104 28 R HN 0.976 nan 8.270 nan 0.000 0.451 29 I N -0.326 120.085 120.570 -0.265 0.000 2.493 29 I HA -0.219 3.952 4.170 0.000 0.000 0.254 29 I C 1.730 177.885 176.117 0.064 0.000 1.160 29 I CA 1.429 62.696 61.300 -0.054 0.000 1.445 29 I CB -0.371 37.566 38.000 -0.105 0.000 1.086 29 I HN 0.419 nan 8.210 nan 0.000 0.433 30 S N 0.602 116.318 115.700 0.028 0.000 2.447 30 S HA -0.131 4.339 4.470 0.000 0.000 0.233 30 S C 1.425 176.064 174.600 0.064 0.000 1.006 30 S CA 1.101 59.325 58.200 0.040 0.000 0.957 30 S CB -0.519 62.694 63.200 0.022 0.000 0.773 30 S HN 0.465 nan 8.310 nan 0.000 0.507 31 D N 1.297 121.757 120.400 0.099 0.000 2.323 31 D HA 0.158 4.798 4.640 0.000 0.000 0.209 31 D C 0.479 176.848 176.300 0.115 0.000 0.973 31 D CA 0.625 54.688 54.000 0.105 0.000 0.874 31 D CB 0.029 40.905 40.800 0.125 0.000 0.930 31 D HN 0.465 nan 8.370 nan 0.000 0.521 32 E N 1.050 121.345 120.200 0.158 0.000 2.202 32 E HA 0.172 4.522 4.350 0.000 0.000 0.272 32 E C -0.675 175.965 176.600 0.068 0.000 0.951 32 E CA -0.544 55.930 56.400 0.122 0.000 0.813 32 E CB 1.435 31.267 29.700 0.221 0.000 1.151 32 E HN -0.072 nan 8.360 nan 0.000 0.398 33 D N 2.408 122.814 120.400 0.010 0.000 2.344 33 D HA 0.145 4.785 4.640 0.000 0.000 0.253 33 D C 0.157 176.427 176.300 -0.050 0.000 1.255 33 D CA 0.187 54.183 54.000 -0.007 0.000 0.894 33 D CB 0.323 41.086 40.800 -0.061 0.000 1.067 33 D HN 0.073 nan 8.370 nan 0.000 0.492 34 M N 1.092 120.692 119.600 -0.001 0.000 2.762 34 M HA 0.741 5.221 4.480 0.000 0.000 0.306 34 M C 0.689 177.008 176.300 0.033 0.000 1.223 34 M CA -0.812 54.476 55.300 -0.021 0.000 0.896 34 M CB 1.794 34.393 32.600 -0.002 0.000 1.684 34 M HN 0.410 nan 8.290 nan 0.000 0.491 35 G N -0.141 108.683 108.800 0.039 0.000 2.488 35 G HA2 0.573 4.533 3.960 0.000 0.000 0.301 35 G HA3 0.573 4.533 3.960 0.000 0.000 0.301 35 G C -2.747 172.162 174.900 0.015 0.000 1.339 35 G CA -0.737 44.508 45.100 0.241 0.000 0.803 35 G HN 0.604 nan 8.290 nan 0.000 0.482 36 W N -0.166 121.379 121.300 0.408 0.000 2.656 36 W HA 0.630 5.290 4.660 0.000 0.000 0.327 36 W C -0.463 176.162 176.519 0.176 0.000 1.041 36 W CA -0.732 56.792 57.345 0.299 0.000 1.229 36 W CB 2.554 32.226 29.460 0.355 0.000 1.397 36 W HN 0.288 nan 8.180 nan 0.000 0.479 37 V N 4.302 124.350 119.914 0.224 0.000 2.540 37 V HA 0.571 4.691 4.120 0.000 0.000 0.302 37 V C -0.097 176.050 176.094 0.088 0.000 1.035 37 V CA -1.289 60.981 62.300 -0.050 0.000 0.873 37 V CB 1.443 33.095 31.823 -0.285 0.000 0.992 37 V HN 0.575 nan 8.190 nan 0.000 0.428 38 R N 3.632 124.078 120.500 -0.091 0.000 2.664 38 R HA 0.746 5.086 4.340 0.000 0.000 0.286 38 R C -0.786 175.428 176.300 -0.142 0.000 0.967 38 R CA -0.806 55.123 56.100 -0.286 0.000 0.933 38 R CB 2.128 31.957 30.300 -0.784 0.000 1.146 38 R HN 0.664 nan 8.270 nan 0.000 0.468 39 Q N 2.358 122.110 119.800 -0.081 0.000 2.309 39 Q HA 0.519 4.859 4.340 0.000 0.000 0.270 39 Q C -1.796 174.190 176.000 -0.024 0.000 1.023 39 Q CA -0.585 55.197 55.803 -0.035 0.000 0.758 39 Q CB 2.127 30.880 28.738 0.026 0.000 1.247 39 Q HN 0.849 nan 8.270 nan 0.000 0.455 40 A N 4.968 127.771 122.820 -0.029 0.000 2.374 40 A HA 0.806 5.126 4.320 0.000 0.000 0.317 40 A C -2.592 174.986 177.584 -0.009 0.000 1.094 40 A CA -1.568 50.464 52.037 -0.008 0.000 0.765 40 A CB 1.204 20.203 19.000 -0.002 0.000 1.268 40 A HN 0.625 nan 8.150 nan 0.000 0.438 41 P HA 0.334 nan 4.420 nan 0.000 0.276 41 P C 0.841 178.139 177.300 -0.004 0.000 1.243 41 P CA 1.361 64.457 63.100 -0.006 0.000 0.768 41 P CB 1.045 32.745 31.700 -0.001 0.000 0.856 42 G N 3.993 112.788 108.800 -0.008 0.000 2.258 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.233 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.233 42 G C 0.655 175.553 174.900 -0.004 0.000 1.006 42 G CA 0.037 45.135 45.100 -0.004 0.000 0.620 42 G HN 0.567 nan 8.290 nan 0.000 0.511 43 K N 0.774 121.171 120.400 -0.006 0.000 2.413 43 K HA 0.482 4.802 4.320 0.000 0.000 0.204 43 K C 1.644 178.237 176.600 -0.012 0.000 1.041 43 K CA 0.332 56.616 56.287 -0.004 0.000 1.082 43 K CB 1.346 33.845 32.500 -0.000 0.000 0.871 43 K HN 1.282 nan 8.250 nan 0.000 0.535 44 G N 2.125 110.912 108.800 -0.022 0.000 2.591 44 G HA2 -0.305 3.655 3.960 0.000 0.000 0.298 44 G HA3 -0.305 3.655 3.960 0.000 0.000 0.298 44 G C -0.683 174.184 174.900 -0.055 0.000 1.195 44 G CA -0.112 44.967 45.100 -0.036 0.000 0.989 44 G HN 0.097 nan 8.290 nan 0.000 0.551 45 L N 1.042 122.232 121.223 -0.055 0.000 2.354 45 L HA 0.863 5.203 4.340 0.000 0.000 0.264 45 L C 0.000 176.845 176.870 -0.043 0.000 1.008 45 L CA -0.705 54.084 54.840 -0.085 0.000 0.819 45 L CB 1.858 43.842 42.059 -0.126 0.000 1.339 45 L HN 0.903 nan 8.230 nan 0.000 0.420 46 E N 1.327 121.490 120.200 -0.061 0.000 2.343 46 E HA 0.197 4.547 4.350 0.000 0.000 0.286 46 E C -1.814 174.816 176.600 0.051 0.000 0.915 46 E CA -0.556 55.865 56.400 0.036 0.000 0.784 46 E CB 0.929 30.667 29.700 0.063 0.000 1.251 46 E HN 0.476 nan 8.360 nan 0.000 0.407 47 W N 5.066 126.468 121.300 0.169 0.000 2.605 47 W HA 0.099 4.760 4.660 0.000 0.000 0.327 47 W C 1.289 177.998 176.519 0.316 0.000 1.332 47 W CA -0.056 57.431 57.345 0.236 0.000 1.403 47 W CB 0.912 30.484 29.460 0.187 0.000 1.452 47 W HN 0.451 nan 8.180 nan 0.000 0.503 48 V N 3.234 123.443 119.914 0.493 0.000 2.488 48 V HA -0.022 4.098 4.120 0.000 0.000 0.246 48 V C 0.630 176.996 176.094 0.453 0.000 1.046 48 V CA 1.947 64.508 62.300 0.436 0.000 1.053 48 V CB 0.300 32.420 31.823 0.495 0.000 0.679 48 V HN 0.393 nan 8.190 nan 0.000 0.458 49 S N -1.266 114.767 115.700 0.556 0.000 2.567 49 S HA 0.638 5.108 4.470 0.000 0.000 0.270 49 S C -0.844 174.035 174.600 0.465 0.000 1.152 49 S CA 0.072 58.492 58.200 0.367 0.000 0.835 49 S CB 1.826 65.177 63.200 0.252 0.000 1.115 49 S HN 1.175 nan 8.310 nan 0.000 0.459 50 S N 2.008 117.873 115.700 0.276 0.000 2.596 50 S HA 0.795 5.265 4.470 0.000 0.000 0.270 50 S C -1.539 173.154 174.600 0.154 0.000 1.155 50 S CA -0.778 57.569 58.200 0.245 0.000 0.827 50 S CB 1.375 64.664 63.200 0.149 0.000 1.130 50 S HN 1.017 nan 8.310 nan 0.000 0.467 51 I N 1.879 122.524 120.570 0.125 0.000 2.478 51 I HA 0.519 4.689 4.170 0.000 0.000 0.287 51 I C -1.876 174.258 176.117 0.027 0.000 1.042 51 I CA -1.094 60.194 61.300 -0.020 0.000 1.067 51 I CB 1.307 39.305 38.000 -0.002 0.000 1.233 51 I HN 0.845 nan 8.210 nan 0.000 0.431 52 Y N 6.266 126.553 120.300 -0.022 0.000 2.841 52 Y HA 0.710 5.260 4.550 0.000 0.000 0.329 52 Y C 1.105 176.992 175.900 -0.022 0.000 1.062 52 Y CA -0.306 57.766 58.100 -0.047 0.000 1.281 52 Y CB 0.267 38.680 38.460 -0.078 0.000 1.147 52 Y HN 0.839 nan 8.280 nan 0.000 0.521 53 G N 3.654 112.491 108.800 0.061 0.000 2.698 53 G HA2 -0.396 3.564 3.960 0.000 0.000 0.337 53 G HA3 -0.396 3.564 3.960 0.000 0.000 0.337 53 G C -1.202 173.704 174.900 0.010 0.000 1.196 53 G CA 0.807 45.931 45.100 0.041 0.000 0.965 53 G HN 0.551 nan 8.290 nan 0.000 0.550 54 P HA 0.050 nan 4.420 nan 0.000 0.211 54 P C 2.318 179.612 177.300 -0.009 0.000 1.183 54 P CA 3.121 66.227 63.100 0.010 0.000 0.901 54 P CB -0.741 30.972 31.700 0.021 0.000 0.762 55 S N -0.066 115.627 115.700 -0.013 0.000 2.429 55 S HA -0.222 4.248 4.470 0.000 0.000 0.251 55 S C 1.937 176.494 174.600 -0.072 0.000 1.104 55 S CA 2.020 60.199 58.200 -0.036 0.000 1.130 55 S CB -2.265 60.913 63.200 -0.037 0.000 1.000 55 S HN 0.564 nan 8.310 nan 0.000 0.449 56 G N 1.076 109.803 108.800 -0.121 0.000 2.143 56 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 56 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 56 G C 0.151 174.916 174.900 -0.226 0.000 0.991 56 G CA 0.471 45.487 45.100 -0.139 0.000 0.689 56 G HN 1.544 nan 8.290 nan 0.000 0.522 57 S N -0.236 115.236 115.700 -0.380 0.000 2.593 57 S HA 0.667 5.137 4.470 0.000 0.000 0.269 57 S C 0.290 174.445 174.600 -0.742 0.000 1.334 57 S CA 0.605 58.545 58.200 -0.433 0.000 1.015 57 S CB 1.732 64.744 63.200 -0.314 0.000 0.912 57 S HN 1.574 nan 8.310 nan 0.000 0.541 58 T N -0.225 114.159 114.554 -0.282 0.000 2.861 58 T HA 0.514 4.864 4.350 0.000 0.000 0.287 58 T C -1.063 173.713 174.700 0.126 0.000 1.003 58 T CA -0.679 61.344 62.100 -0.129 0.000 0.977 58 T CB 0.951 69.779 68.868 -0.066 0.000 0.996 58 T HN 0.721 nan 8.240 nan 0.000 0.448 59 Y N 2.440 122.761 120.300 0.034 0.000 2.387 59 Y HA 0.672 5.222 4.550 0.000 0.000 0.330 59 Y C -1.721 173.998 175.900 -0.302 0.000 1.133 59 Y CA -1.338 56.776 58.100 0.022 0.000 1.152 59 Y CB 1.207 39.712 38.460 0.075 0.000 1.215 59 Y HN 0.767 nan 8.280 nan 0.000 0.466 60 Y N 2.810 122.645 120.300 -0.774 0.000 2.504 60 Y HA 0.646 5.196 4.550 0.000 0.000 0.344 60 Y C -0.039 175.295 175.900 -0.943 0.000 1.023 60 Y CA -1.127 56.593 58.100 -0.633 0.000 1.020 60 Y CB 1.584 39.914 38.460 -0.217 0.000 1.282 60 Y HN 0.863 nan 8.280 nan 0.000 0.454 61 A N 1.390 124.003 122.820 -0.345 0.000 2.483 61 A HA 0.089 4.409 4.320 0.000 0.000 0.238 61 A C 0.732 178.270 177.584 -0.077 0.000 1.070 61 A CA -0.055 51.917 52.037 -0.107 0.000 0.770 61 A CB 0.148 19.188 19.000 0.066 0.000 1.008 61 A HN 0.897 nan 8.150 nan 0.000 0.497 62 D N 1.059 121.441 120.400 -0.030 0.000 2.149 62 D HA -0.160 4.480 4.640 0.000 0.000 0.198 62 D C 2.331 178.594 176.300 -0.061 0.000 0.990 62 D CA 2.103 56.084 54.000 -0.032 0.000 0.839 62 D CB -0.186 40.615 40.800 0.002 0.000 0.948 62 D HN 0.686 nan 8.370 nan 0.000 0.460 63 S N -0.122 115.538 115.700 -0.066 0.000 2.423 63 S HA -0.119 4.351 4.470 0.000 0.000 0.231 63 S C 1.982 176.464 174.600 -0.196 0.000 1.014 63 S CA 1.167 59.307 58.200 -0.100 0.000 0.965 63 S CB -0.399 62.756 63.200 -0.076 0.000 0.785 63 S HN 0.246 nan 8.310 nan 0.000 0.495 64 V N -2.590 117.163 119.914 -0.268 0.000 3.621 64 V HA 0.524 4.644 4.120 0.000 0.000 0.285 64 V C 0.683 176.592 176.094 -0.307 0.000 1.346 64 V CA 0.035 62.034 62.300 -0.502 0.000 1.104 64 V CB -1.333 29.959 31.823 -0.885 0.000 0.913 64 V HN 0.578 nan 8.190 nan 0.000 0.432 65 K N 0.869 121.146 120.400 -0.205 0.000 2.412 65 K HA 0.529 4.849 4.320 0.000 0.000 0.281 65 K C 1.437 177.911 176.600 -0.210 0.000 1.027 65 K CA 0.521 56.662 56.287 -0.245 0.000 0.989 65 K CB -0.371 32.036 32.500 -0.154 0.000 0.935 65 K HN 1.786 nan 8.250 nan 0.000 0.475 66 G N 1.314 109.962 108.800 -0.253 0.000 2.268 66 G HA2 -0.282 3.678 3.960 0.000 0.000 0.240 66 G HA3 -0.282 3.678 3.960 0.000 0.000 0.240 66 G C 1.373 176.220 174.900 -0.089 0.000 1.010 66 G CA 0.750 45.759 45.100 -0.151 0.000 0.618 66 G HN 0.692 nan 8.290 nan 0.000 0.516 67 R N -1.154 119.313 120.500 -0.055 0.000 2.164 67 R HA 0.382 4.722 4.340 0.000 0.000 0.198 67 R C 0.333 176.809 176.300 0.294 0.000 1.028 67 R CA 0.332 56.490 56.100 0.096 0.000 1.083 67 R CB 0.217 30.578 30.300 0.102 0.000 1.026 67 R HN 0.257 nan 8.270 nan 0.000 0.514 68 F N 1.320 121.215 119.950 -0.091 0.000 2.399 68 F HA 0.369 4.896 4.527 0.000 0.000 0.334 68 F C 0.150 175.948 175.800 -0.002 0.000 1.097 68 F CA -0.906 57.087 58.000 -0.012 0.000 1.076 68 F CB 1.850 40.912 39.000 0.104 0.000 1.162 68 F HN -0.256 nan 8.300 nan 0.000 0.495 69 T N 4.575 119.276 114.554 0.244 0.000 2.965 69 T HA 0.407 4.757 4.350 0.000 0.000 0.306 69 T C -0.343 174.542 174.700 0.309 0.000 0.991 69 T CA -0.388 61.883 62.100 0.285 0.000 1.001 69 T CB 1.168 70.106 68.868 0.117 0.000 0.984 69 T HN 0.470 nan 8.240 nan 0.000 0.446 70 I N 3.784 124.616 120.570 0.435 0.000 2.519 70 I HA 0.603 4.773 4.170 0.000 0.000 0.287 70 I C 0.205 176.483 176.117 0.269 0.000 1.047 70 I CA 0.410 61.906 61.300 0.326 0.000 1.381 70 I CB 0.584 38.757 38.000 0.289 0.000 1.417 70 I HN 0.823 nan 8.210 nan 0.000 0.540 71 S N 6.777 122.652 115.700 0.292 0.000 2.643 71 S HA 0.677 5.147 4.470 0.000 0.000 0.270 71 S C -0.992 173.787 174.600 0.299 0.000 1.166 71 S CA -1.107 57.243 58.200 0.251 0.000 0.815 71 S CB 1.904 65.230 63.200 0.210 0.000 1.139 71 S HN 0.707 nan 8.310 nan 0.000 0.472 72 R N 0.028 120.670 120.500 0.238 0.000 2.673 72 R HA 0.572 4.912 4.340 0.000 0.000 0.281 72 R C -2.043 174.383 176.300 0.211 0.000 0.991 72 R CA -0.688 55.531 56.100 0.198 0.000 0.896 72 R CB 1.815 32.175 30.300 0.100 0.000 1.201 72 R HN 0.724 nan 8.270 nan 0.000 0.457 73 D N 1.627 122.162 120.400 0.225 0.000 2.446 73 D HA 0.158 4.798 4.640 0.000 0.000 0.251 73 D C -0.066 176.283 176.300 0.081 0.000 1.137 73 D CA -0.342 53.767 54.000 0.182 0.000 0.890 73 D CB 0.911 41.891 40.800 0.300 0.000 1.071 73 D HN 0.383 nan 8.370 nan 0.000 0.528 74 N N 1.030 119.759 118.700 0.048 0.000 2.223 74 N HA -0.169 4.571 4.740 0.000 0.000 0.185 74 N C 1.835 177.346 175.510 0.001 0.000 1.016 74 N CA 1.097 54.154 53.050 0.011 0.000 0.863 74 N CB -0.041 38.453 38.487 0.012 0.000 0.983 74 N HN 0.487 nan 8.380 nan 0.000 0.429 75 S N 0.541 116.252 115.700 0.017 0.000 2.402 75 S HA -0.024 4.446 4.470 0.000 0.000 0.229 75 S C 1.523 176.127 174.600 0.006 0.000 1.021 75 S CA 0.823 59.029 58.200 0.011 0.000 0.974 75 S CB -0.135 63.076 63.200 0.019 0.000 0.800 75 S HN 0.263 nan 8.310 nan 0.000 0.484 76 K N 0.776 121.189 120.400 0.021 0.000 2.404 76 K HA 0.214 4.534 4.320 0.000 0.000 0.194 76 K C 0.159 176.739 176.600 -0.033 0.000 1.023 76 K CA 0.213 56.509 56.287 0.015 0.000 1.094 76 K CB -0.148 32.393 32.500 0.068 0.000 0.841 76 K HN 0.344 nan 8.250 nan 0.000 0.523 77 N N 1.658 120.324 118.700 -0.056 0.000 2.727 77 N HA -0.134 4.606 4.740 0.000 0.000 0.249 77 N C -1.648 173.769 175.510 -0.154 0.000 1.048 77 N CA 0.945 53.921 53.050 -0.124 0.000 0.714 77 N CB -1.059 37.330 38.487 -0.164 0.000 0.959 77 N HN 0.050 nan 8.380 nan 0.000 0.544 78 T N 0.609 115.076 114.554 -0.146 0.000 2.848 78 T HA 0.521 4.871 4.350 0.000 0.000 0.285 78 T C -0.406 174.061 174.700 -0.388 0.000 0.995 78 T CA -0.603 61.325 62.100 -0.287 0.000 0.970 78 T CB 1.714 70.371 68.868 -0.353 0.000 0.976 78 T HN 0.242 nan 8.240 nan 0.000 0.441 79 L N 4.046 125.080 121.223 -0.316 0.000 2.307 79 L HA 0.655 4.996 4.340 0.000 0.000 0.282 79 L C -1.518 175.280 176.870 -0.120 0.000 1.051 79 L CA -0.224 54.541 54.840 -0.127 0.000 0.804 79 L CB 0.393 42.443 42.059 -0.016 0.000 1.197 79 L HN 0.596 nan 8.230 nan 0.000 0.431 80 Y N 4.332 124.846 120.300 0.356 0.000 2.598 80 Y HA 0.683 5.233 4.550 0.000 0.000 0.340 80 Y C -0.800 175.223 175.900 0.205 0.000 1.038 80 Y CA -0.915 57.347 58.100 0.270 0.000 1.100 80 Y CB 1.775 40.298 38.460 0.105 0.000 1.281 80 Y HN 0.438 nan 8.280 nan 0.000 0.488 81 L N 2.401 123.602 121.223 -0.037 0.000 2.485 81 L HA 0.420 4.760 4.340 0.000 0.000 0.260 81 L C -1.069 175.588 176.870 -0.356 0.000 0.998 81 L CA -0.655 53.974 54.840 -0.351 0.000 0.883 81 L CB 1.194 42.593 42.059 -1.100 0.000 1.196 81 L HN 0.617 nan 8.230 nan 0.000 0.443 82 Q N 4.484 124.172 119.800 -0.186 0.000 2.300 82 Q HA 0.355 4.695 4.340 0.000 0.000 0.262 82 Q C -0.987 174.803 176.000 -0.349 0.000 1.109 82 Q CA 0.819 56.492 55.803 -0.216 0.000 0.905 82 Q CB 0.494 29.168 28.738 -0.106 0.000 1.280 82 Q HN 0.614 nan 8.270 nan 0.000 0.426 83 M N 4.294 123.578 119.600 -0.526 0.000 2.080 83 M HA 0.347 4.827 4.480 0.000 0.000 0.350 83 M C -0.554 175.579 176.300 -0.278 0.000 1.143 83 M CA -0.082 54.753 55.300 -0.775 0.000 1.064 83 M CB 0.774 32.680 32.600 -1.156 0.000 1.429 83 M HN 0.535 nan 8.290 nan 0.000 0.418 84 N N 0.092 118.762 118.700 -0.050 0.000 2.485 84 N HA 0.400 5.140 4.740 0.000 0.000 0.280 84 N C -0.153 175.414 175.510 0.095 0.000 1.205 84 N CA -0.760 52.298 53.050 0.012 0.000 0.959 84 N CB 1.288 39.779 38.487 0.007 0.000 1.206 84 N HN 0.583 nan 8.380 nan 0.000 0.545 85 S N -0.006 115.724 115.700 0.049 0.000 3.559 85 S HA -0.175 4.295 4.470 0.000 0.000 0.369 85 S C 0.070 174.720 174.600 0.083 0.000 0.987 85 S CA 0.140 58.371 58.200 0.051 0.000 1.187 85 S CB -1.612 61.613 63.200 0.040 0.000 0.914 85 S HN 0.364 nan 8.310 nan 0.000 0.480 86 L N 1.051 122.326 121.223 0.087 0.000 2.483 86 L HA 0.176 4.516 4.340 0.000 0.000 0.276 86 L C 1.238 178.157 176.870 0.081 0.000 1.213 86 L CA 0.539 55.450 54.840 0.119 0.000 0.843 86 L CB 0.264 42.365 42.059 0.069 0.000 1.107 86 L HN 0.352 nan 8.230 nan 0.000 0.487 87 R N 1.832 122.388 120.500 0.093 0.000 2.919 87 R HA 0.529 4.869 4.340 0.000 0.000 0.260 87 R C 0.598 176.938 176.300 0.066 0.000 1.067 87 R CA -0.470 55.666 56.100 0.060 0.000 1.003 87 R CB 1.110 31.434 30.300 0.041 0.000 1.192 87 R HN 0.663 nan 8.270 nan 0.000 0.488 88 A N 1.017 123.866 122.820 0.047 0.000 1.972 88 A HA -0.181 4.139 4.320 0.000 0.000 0.219 88 A C 2.023 179.642 177.584 0.057 0.000 1.169 88 A CA 2.119 54.184 52.037 0.047 0.000 0.635 88 A CB -0.759 18.260 19.000 0.032 0.000 0.810 88 A HN 0.874 nan 8.150 nan 0.000 0.446 89 E N 0.022 120.254 120.200 0.054 0.000 2.482 89 E HA -0.070 4.281 4.350 0.000 0.000 0.196 89 E C 1.240 177.892 176.600 0.087 0.000 1.047 89 E CA 0.914 57.346 56.400 0.054 0.000 0.869 89 E CB -0.626 29.093 29.700 0.032 0.000 0.836 89 E HN 0.631 nan 8.360 nan 0.000 0.520 90 D N 0.419 120.899 120.400 0.134 0.000 2.312 90 D HA -0.035 4.605 4.640 0.000 0.000 0.211 90 D C 0.350 176.824 176.300 0.289 0.000 0.964 90 D CA 0.683 54.835 54.000 0.254 0.000 0.877 90 D CB -0.312 40.693 40.800 0.342 0.000 0.924 90 D HN 0.282 nan 8.370 nan 0.000 0.515 91 T N 1.646 116.308 114.554 0.179 0.000 2.738 91 T HA 0.333 4.683 4.350 0.000 0.000 0.277 91 T C 0.242 175.028 174.700 0.144 0.000 0.981 91 T CA 0.223 62.417 62.100 0.157 0.000 1.211 91 T CB 0.169 69.092 68.868 0.090 0.000 0.932 91 T HN 0.163 nan 8.240 nan 0.000 0.522 92 A N 3.284 126.224 122.820 0.200 0.000 2.544 92 A HA 0.594 4.915 4.320 0.000 0.000 0.291 92 A C -0.965 176.705 177.584 0.143 0.000 1.055 92 A CA -0.860 51.224 52.037 0.079 0.000 0.651 92 A CB 0.956 19.884 19.000 -0.119 0.000 1.296 92 A HN 0.508 nan 8.150 nan 0.000 0.431 93 V N 1.611 121.557 119.914 0.054 0.000 2.408 93 V HA 0.343 4.463 4.120 0.000 0.000 0.267 93 V C -0.967 175.131 176.094 0.006 0.000 1.047 93 V CA 0.066 62.391 62.300 0.042 0.000 0.937 93 V CB -0.152 31.672 31.823 0.000 0.000 0.999 93 V HN 0.619 nan 8.190 nan 0.000 0.472 94 Y N 4.499 124.775 120.300 -0.039 0.000 2.320 94 Y HA 0.536 5.086 4.550 0.000 0.000 0.334 94 Y C -0.245 175.712 175.900 0.094 0.000 1.055 94 Y CA -0.601 57.580 58.100 0.136 0.000 1.143 94 Y CB 1.084 39.627 38.460 0.138 0.000 1.193 94 Y HN 0.531 nan 8.280 nan 0.000 0.477 95 Y N 1.654 122.217 120.300 0.437 0.000 2.331 95 Y HA 0.332 4.882 4.550 0.000 0.000 0.334 95 Y C 0.096 176.151 175.900 0.258 0.000 0.960 95 Y CA -1.002 57.313 58.100 0.359 0.000 1.130 95 Y CB 1.269 39.918 38.460 0.314 0.000 1.164 95 Y HN 0.660 nan 8.280 nan 0.000 0.458 96 c N 3.689 122.330 118.600 0.069 0.000 2.657 96 c HA 0.705 5.275 4.570 0.000 0.000 0.420 96 c C 0.253 174.257 174.090 -0.143 0.000 1.323 96 c CA 0.011 56.034 56.329 -0.510 0.000 1.894 96 c CB -1.548 40.629 42.510 -0.555 0.000 2.681 96 c HN 0.869 nan 8.230 nan 0.000 0.613 97 A N 4.916 127.553 122.820 -0.305 0.000 2.513 97 A HA 0.611 4.931 4.320 0.000 0.000 0.296 97 A C -0.190 177.151 177.584 -0.405 0.000 1.052 97 A CA 0.112 51.875 52.037 -0.458 0.000 0.714 97 A CB 0.852 19.443 19.000 -0.681 0.000 1.279 97 A HN 1.609 nan 8.150 nan 0.000 0.397 98 S N 1.828 117.084 115.700 -0.740 0.000 2.608 98 S HA 0.700 5.170 4.470 0.000 0.000 0.261 98 S C 0.803 175.141 174.600 -0.438 0.000 1.314 98 S CA 0.168 57.931 58.200 -0.728 0.000 0.992 98 S CB 0.867 63.151 63.200 -1.525 0.000 0.935 98 S HN 2.238 nan 8.310 nan 0.000 0.564 99 A N 0.840 123.450 122.820 -0.351 0.000 2.327 99 A HA 0.400 4.720 4.320 0.000 0.000 0.255 99 A C 1.318 178.751 177.584 -0.251 0.000 1.099 99 A CA -0.243 51.625 52.037 -0.282 0.000 0.801 99 A CB -0.384 18.448 19.000 -0.282 0.000 1.062 99 A HN 1.189 nan 8.150 nan 0.000 0.496 100 L N -0.688 120.436 121.223 -0.165 0.000 2.043 100 L HA -0.117 4.223 4.340 0.000 0.000 0.212 100 L C 1.220 178.016 176.870 -0.123 0.000 1.075 100 L CA 2.087 56.860 54.840 -0.111 0.000 0.752 100 L CB 0.003 42.023 42.059 -0.066 0.000 0.891 100 L HN 0.834 nan 8.230 nan 0.000 0.432 101 E N 0.653 120.774 120.200 -0.132 0.000 2.121 101 E HA 0.284 4.634 4.350 0.000 0.000 0.255 101 E C -2.293 174.233 176.600 -0.123 0.000 0.906 101 E CA -2.381 53.954 56.400 -0.107 0.000 0.745 101 E CB 0.855 30.504 29.700 -0.085 0.000 1.155 101 E HN 0.170 nan 8.360 nan 0.000 0.424 102 P HA -0.025 nan 4.420 nan 0.000 0.271 102 P C 0.652 177.921 177.300 -0.053 0.000 1.233 102 P CA -0.391 62.645 63.100 -0.106 0.000 0.789 102 P CB 0.791 32.466 31.700 -0.041 0.000 0.951 103 L N 1.057 122.259 121.223 -0.035 0.000 2.017 103 L HA -0.167 4.173 4.340 0.000 0.000 0.208 103 L C 2.080 178.943 176.870 -0.012 0.000 1.073 103 L CA 2.340 57.171 54.840 -0.015 0.000 0.745 103 L CB -0.821 41.244 42.059 0.010 0.000 0.894 103 L HN 0.359 nan 8.230 nan 0.000 0.432 104 S N -2.215 113.476 115.700 -0.015 0.000 2.811 104 S HA 0.155 4.625 4.470 0.000 0.000 0.237 104 S C 0.587 175.173 174.600 -0.023 0.000 1.038 104 S CA -0.451 57.738 58.200 -0.019 0.000 0.881 104 S CB -0.090 63.096 63.200 -0.022 0.000 0.815 104 S HN 0.345 nan 8.310 nan 0.000 0.582 105 E N 2.243 122.425 120.200 -0.029 0.000 2.413 105 E HA 0.063 4.413 4.350 0.000 0.000 0.263 105 E C -1.667 174.938 176.600 0.008 0.000 1.015 105 E CA -1.328 55.060 56.400 -0.019 0.000 0.916 105 E CB 0.793 30.472 29.700 -0.036 0.000 0.947 105 E HN 0.314 nan 8.360 nan 0.000 0.440 106 P HA -0.089 nan 4.420 nan 0.000 0.219 106 P C 0.243 177.546 177.300 0.006 0.000 1.150 106 P CA 0.874 63.974 63.100 0.001 0.000 0.814 106 P CB 0.427 32.127 31.700 0.000 0.000 0.787 107 L N -0.733 120.507 121.223 0.027 0.000 2.341 107 L HA 0.669 5.009 4.340 0.000 0.000 0.267 107 L C 0.602 177.499 176.870 0.044 0.000 1.009 107 L CA -0.983 53.875 54.840 0.029 0.000 0.819 107 L CB 1.477 43.563 42.059 0.046 0.000 1.323 107 L HN -0.105 nan 8.230 nan 0.000 0.425 108 G N 1.681 110.448 108.800 -0.055 0.000 2.614 108 G HA2 0.359 4.319 3.960 0.000 0.000 0.239 108 G HA3 0.359 4.319 3.960 0.000 0.000 0.239 108 G C -0.834 173.975 174.900 -0.151 0.000 1.240 108 G CA -0.104 44.844 45.100 -0.254 0.000 0.842 108 G HN 0.572 nan 8.290 nan 0.000 0.584 109 F N -2.105 117.647 119.950 -0.330 0.000 2.620 109 F HA 0.851 5.378 4.527 0.000 0.000 0.320 109 F C -1.242 174.326 175.800 -0.386 0.000 1.069 109 F CA -2.145 55.720 58.000 -0.226 0.000 0.953 109 F CB 1.467 40.390 39.000 -0.128 0.000 1.322 109 F HN 0.429 nan 8.300 nan 0.000 0.479 110 W N 0.103 121.513 121.300 0.184 0.000 3.033 110 W HA 0.699 5.359 4.660 0.000 0.000 0.336 110 W C 0.230 176.857 176.519 0.181 0.000 1.173 110 W CA -1.017 56.394 57.345 0.110 0.000 1.185 110 W CB 1.842 31.330 29.460 0.047 0.000 1.425 110 W HN 0.865 nan 8.180 nan 0.000 0.536 111 G N 0.565 109.634 108.800 0.447 0.000 2.508 111 G HA2 0.212 4.172 3.960 0.000 0.000 0.278 111 G HA3 0.212 4.172 3.960 0.000 0.000 0.278 111 G C 0.587 175.700 174.900 0.356 0.000 1.389 111 G CA -0.260 45.033 45.100 0.322 0.000 1.050 111 G HN 0.540 nan 8.290 nan 0.000 0.522 112 Q N -0.720 119.207 119.800 0.213 0.000 2.398 112 Q HA 0.271 4.611 4.340 0.000 0.000 0.204 112 Q C 0.788 176.817 176.000 0.049 0.000 0.932 112 Q CA 0.962 56.861 55.803 0.158 0.000 0.916 112 Q CB 0.108 28.903 28.738 0.095 0.000 1.024 112 Q HN 1.752 nan 8.270 nan 0.000 0.504 113 G N 0.552 109.231 108.800 -0.201 0.000 3.039 113 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 113 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 113 G C -0.843 173.876 174.900 -0.302 0.000 1.066 113 G CA -0.196 44.426 45.100 -0.796 0.000 0.774 113 G HN 0.161 nan 8.290 nan 0.000 0.591 114 T N 2.973 117.396 114.554 -0.219 0.000 2.906 114 T HA 0.461 4.811 4.350 0.000 0.000 0.302 114 T C 0.060 174.762 174.700 0.003 0.000 1.002 114 T CA -0.517 61.556 62.100 -0.046 0.000 0.988 114 T CB 1.443 70.330 68.868 0.032 0.000 0.972 114 T HN 1.089 nan 8.240 nan 0.000 0.447 115 L N 5.949 127.171 121.223 -0.001 0.000 2.433 115 L HA 0.458 4.798 4.340 0.000 0.000 0.275 115 L C -0.592 176.301 176.870 0.039 0.000 1.128 115 L CA 0.234 55.098 54.840 0.039 0.000 0.875 115 L CB 0.120 42.191 42.059 0.020 0.000 1.171 115 L HN 0.401 nan 8.230 nan 0.000 0.463 116 V N 4.882 124.853 119.914 0.096 0.000 2.483 116 V HA 0.629 4.749 4.120 0.000 0.000 0.295 116 V C 0.151 176.291 176.094 0.076 0.000 1.035 116 V CA -0.427 61.886 62.300 0.022 0.000 0.896 116 V CB 1.825 33.579 31.823 -0.116 0.000 0.986 116 V HN 0.885 nan 8.190 nan 0.000 0.447 117 T N 3.651 118.224 114.554 0.032 0.000 2.916 117 T HA 0.595 4.945 4.350 0.000 0.000 0.298 117 T C -0.869 173.848 174.700 0.028 0.000 1.031 117 T CA -0.440 61.686 62.100 0.043 0.000 0.993 117 T CB 1.833 70.719 68.868 0.030 0.000 1.045 117 T HN 0.344 nan 8.240 nan 0.000 0.454 118 V N 3.285 123.224 119.914 0.041 0.000 2.380 118 V HA 0.717 4.837 4.120 0.000 0.000 0.286 118 V C -0.433 175.678 176.094 0.029 0.000 1.015 118 V CA -0.777 61.543 62.300 0.033 0.000 0.834 118 V CB 0.980 32.832 31.823 0.049 0.000 1.009 118 V HN 1.067 nan 8.190 nan 0.000 0.428 119 S N 2.173 117.885 115.700 0.019 0.000 2.556 119 S HA 0.715 5.185 4.470 0.000 0.000 0.271 119 S C -0.378 174.228 174.600 0.011 0.000 1.135 119 S CA -0.827 57.383 58.200 0.016 0.000 0.858 119 S CB 1.861 65.071 63.200 0.016 0.000 1.114 119 S HN 0.467 nan 8.310 nan 0.000 0.468 120 S N 0.000 115.706 115.700 0.010 0.000 2.498 120 S HA 0.000 4.470 4.470 0.000 0.000 0.327 120 S CA 0.000 58.204 58.200 0.006 0.000 1.107 120 S CB 0.000 63.204 63.200 0.006 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517