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 3f7e_1_B DATA FIRST_RESID 4 DATA SEQUENCE VPEGYESLLE RPLYGHLATV RPDGTPQVNA XWFAWDGEVL RFTHTTKRQK DATA SEQUENCE YRNIKANPAV AXSVIDPDNP YRYLEVRGLV EDIVPDPTGA FYLKLNDRYD DATA SEQUENCE GPLTEPPADK ADRVIIVVRP TAFSKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.927 176.094 -0.278 0.000 1.182 4 V CA 0.000 61.831 62.300 -0.783 0.000 1.235 4 V CB 0.000 31.349 31.823 -0.789 0.000 1.184 5 P HA 0.474 nan 4.420 nan 0.000 0.274 5 P C -0.758 176.582 177.300 0.067 0.000 1.246 5 P CA -0.343 62.722 63.100 -0.058 0.000 0.795 5 P CB 0.649 32.282 31.700 -0.113 0.000 1.006 6 E N 0.087 120.339 120.200 0.087 0.000 2.313 6 E HA 0.430 4.778 4.350 -0.005 0.000 0.276 6 E C 1.035 177.698 176.600 0.104 0.000 1.031 6 E CA 0.839 57.273 56.400 0.058 0.000 0.857 6 E CB -0.122 29.597 29.700 0.031 0.000 1.040 6 E HN 0.678 nan 8.360 nan 0.000 0.408 7 G N 3.259 112.068 108.800 0.015 0.000 2.175 7 G HA2 -0.308 3.650 3.960 -0.005 0.000 0.244 7 G HA3 -0.308 3.650 3.960 -0.005 0.000 0.244 7 G C 0.423 175.138 174.900 -0.308 0.000 0.982 7 G CA 0.420 45.444 45.100 -0.127 0.000 0.641 7 G HN 0.558 nan 8.290 nan 0.000 0.527 8 Y N -0.211 120.038 120.300 -0.085 0.000 2.445 8 Y HA 0.360 4.907 4.550 -0.005 0.000 0.247 8 Y C 2.156 177.984 175.900 -0.119 0.000 1.129 8 Y CA 0.728 58.769 58.100 -0.099 0.000 1.251 8 Y CB 0.493 38.879 38.460 -0.123 0.000 1.176 8 Y HN 0.403 nan 8.280 nan 0.000 0.522 9 E N 0.520 120.715 120.200 -0.009 0.000 2.150 9 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 9 E C 2.128 178.719 176.600 -0.014 0.000 0.985 9 E CA 1.349 57.713 56.400 -0.061 0.000 0.814 9 E CB 0.136 29.837 29.700 -0.000 0.000 0.752 9 E HN 0.436 nan 8.360 nan 0.000 0.466 10 S N 0.453 116.149 115.700 -0.007 0.000 2.419 10 S HA -0.178 4.289 4.470 -0.005 0.000 0.235 10 S C 1.994 176.608 174.600 0.023 0.000 1.019 10 S CA 0.796 58.999 58.200 0.005 0.000 0.982 10 S CB -0.521 62.661 63.200 -0.030 0.000 0.789 10 S HN 0.299 nan 8.310 nan 0.000 0.490 11 L N 0.569 121.808 121.223 0.026 0.000 2.012 11 L HA -0.058 4.279 4.340 -0.005 0.000 0.210 11 L C 2.564 179.518 176.870 0.140 0.000 1.073 11 L CA 1.436 56.327 54.840 0.085 0.000 0.748 11 L CB -0.606 41.525 42.059 0.119 0.000 0.891 11 L HN 0.348 nan 8.230 nan 0.000 0.431 12 L N -0.862 120.399 121.223 0.064 0.000 2.291 12 L HA -0.135 4.202 4.340 -0.005 0.000 0.214 12 L C 2.286 179.340 176.870 0.307 0.000 1.120 12 L CA 0.793 55.708 54.840 0.125 0.000 0.799 12 L CB -0.364 41.401 42.059 -0.490 0.000 0.925 12 L HN 0.311 nan 8.230 nan 0.000 0.446 13 E N 0.003 120.317 120.200 0.189 0.000 2.299 13 E HA -0.007 4.341 4.350 -0.005 0.000 0.193 13 E C 0.618 177.212 176.600 -0.009 0.000 0.998 13 E CA 0.051 56.536 56.400 0.142 0.000 0.851 13 E CB 0.320 30.085 29.700 0.108 0.000 0.795 13 E HN 0.421 nan 8.360 nan 0.000 0.492 14 R N 1.821 122.312 120.500 -0.015 0.000 2.539 14 R HA 0.090 4.428 4.340 -0.005 0.000 0.275 14 R C -2.206 173.905 176.300 -0.315 0.000 1.077 14 R CA -1.491 54.536 56.100 -0.121 0.000 1.097 14 R CB 0.277 30.554 30.300 -0.037 0.000 1.018 14 R HN -0.070 nan 8.270 nan 0.000 0.483 15 P HA 0.076 nan 4.420 nan 0.000 0.237 15 P C -0.887 176.089 177.300 -0.539 0.000 1.788 15 P CA 0.371 62.839 63.100 -1.054 0.000 1.061 15 P CB 0.080 31.086 31.700 -1.156 0.000 1.967 16 L N 2.215 123.317 121.223 -0.203 0.000 2.334 16 L HA 0.432 4.769 4.340 -0.005 0.000 0.270 16 L C 0.363 177.402 176.870 0.281 0.000 1.018 16 L CA -1.428 53.517 54.840 0.175 0.000 0.811 16 L CB 0.974 43.202 42.059 0.281 0.000 1.271 16 L HN 0.107 nan 8.230 nan 0.000 0.443 17 Y N 0.491 121.047 120.300 0.427 0.000 2.436 17 Y HA 0.343 4.892 4.550 -0.002 0.000 0.343 17 Y C 0.956 177.068 175.900 0.353 0.000 1.008 17 Y CA -0.096 58.210 58.100 0.344 0.000 1.241 17 Y CB 0.969 39.528 38.460 0.164 0.000 1.153 17 Y HN 0.538 nan 8.280 nan 0.000 0.521 18 G N 2.006 111.106 108.800 0.499 0.000 2.400 18 G HA2 0.345 4.302 3.960 -0.005 0.000 0.301 18 G HA3 0.345 4.302 3.960 -0.005 0.000 0.301 18 G C -1.448 173.506 174.900 0.091 0.000 1.154 18 G CA -0.596 44.721 45.100 0.362 0.000 0.852 18 G HN 0.693 nan 8.290 nan 0.000 0.511 19 H N 0.484 119.663 119.070 0.180 0.000 2.673 19 H HA 0.330 4.883 4.556 -0.006 0.000 0.293 19 H C -0.426 174.935 175.328 0.055 0.000 1.065 19 H CA -0.545 55.571 56.048 0.113 0.000 1.236 19 H CB 1.589 31.403 29.762 0.087 0.000 1.389 19 H HN 0.326 nan 8.280 nan 0.000 0.481 20 L N 3.046 124.307 121.223 0.063 0.000 2.265 20 L HA 0.602 4.939 4.340 -0.005 0.000 0.288 20 L C -0.183 176.670 176.870 -0.028 0.000 1.058 20 L CA -0.428 54.389 54.840 -0.039 0.000 0.809 20 L CB 0.322 42.248 42.059 -0.221 0.000 1.179 20 L HN 0.677 nan 8.230 nan 0.000 0.429 21 A N 3.609 126.416 122.820 -0.023 0.000 2.290 21 A HA 0.763 5.080 4.320 -0.005 0.000 0.310 21 A C 0.008 177.569 177.584 -0.039 0.000 1.202 21 A CA 0.058 52.084 52.037 -0.019 0.000 0.837 21 A CB 0.441 19.437 19.000 -0.007 0.000 1.139 21 A HN 0.793 nan 8.150 nan 0.000 0.509 22 T N -1.350 113.185 114.554 -0.031 0.000 2.907 22 T HA 0.711 5.059 4.350 -0.005 0.000 0.290 22 T C -0.683 174.003 174.700 -0.025 0.000 1.066 22 T CA -0.723 61.357 62.100 -0.033 0.000 1.012 22 T CB 1.258 70.109 68.868 -0.029 0.000 1.184 22 T HN 0.597 nan 8.240 nan 0.000 0.522 23 V N 1.436 121.334 119.914 -0.026 0.000 2.459 23 V HA 0.513 4.631 4.120 -0.005 0.000 0.295 23 V C 0.425 176.507 176.094 -0.021 0.000 1.029 23 V CA -1.054 61.233 62.300 -0.022 0.000 0.874 23 V CB 1.345 33.154 31.823 -0.023 0.000 0.985 23 V HN 0.808 nan 8.190 nan 0.000 0.438 24 R N 4.177 124.667 120.500 -0.016 0.000 2.637 24 R HA 0.264 4.601 4.340 -0.005 0.000 0.269 24 R C -1.599 174.692 176.300 -0.014 0.000 1.089 24 R CA -1.411 54.681 56.100 -0.013 0.000 1.177 24 R CB 0.289 30.584 30.300 -0.009 0.000 1.091 24 R HN 0.418 nan 8.270 nan 0.000 0.540 25 P HA -0.187 nan 4.420 nan 0.000 0.218 25 P C 0.240 177.534 177.300 -0.010 0.000 1.146 25 P CA 1.303 64.396 63.100 -0.012 0.000 0.813 25 P CB 0.068 31.763 31.700 -0.009 0.000 0.778 26 D N -1.673 118.722 120.400 -0.009 0.000 2.363 26 D HA 0.043 4.680 4.640 -0.005 0.000 0.226 26 D C 1.403 177.698 176.300 -0.009 0.000 1.020 26 D CA 0.673 54.669 54.000 -0.008 0.000 0.892 26 D CB -1.053 39.743 40.800 -0.006 0.000 0.900 26 D HN 0.219 nan 8.370 nan 0.000 0.531 27 G N 0.002 108.795 108.800 -0.011 0.000 2.179 27 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.260 27 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.260 27 G C 0.445 175.338 174.900 -0.012 0.000 0.977 27 G CA 0.660 45.752 45.100 -0.012 0.000 0.641 27 G HN 0.838 nan 8.290 nan 0.000 0.533 28 T N -0.662 113.885 114.554 -0.011 0.000 2.928 28 T HA 0.759 5.106 4.350 -0.005 0.000 0.284 28 T C -2.258 172.436 174.700 -0.011 0.000 1.008 28 T CA -1.474 60.620 62.100 -0.010 0.000 1.057 28 T CB 3.211 72.074 68.868 -0.009 0.000 1.018 28 T HN 0.151 nan 8.240 nan 0.000 0.493 29 P HA 0.338 nan 4.420 nan 0.000 0.278 29 P C -1.130 176.164 177.300 -0.009 0.000 1.258 29 P CA -0.568 62.525 63.100 -0.011 0.000 0.811 29 P CB 0.947 32.640 31.700 -0.011 0.000 1.063 30 Q N 0.021 119.816 119.800 -0.009 0.000 2.389 30 Q HA 0.636 4.973 4.340 -0.005 0.000 0.277 30 Q C -2.186 173.813 176.000 -0.002 0.000 1.082 30 Q CA -0.965 54.835 55.803 -0.006 0.000 0.810 30 Q CB 2.592 31.325 28.738 -0.009 0.000 1.374 30 Q HN 0.287 nan 8.270 nan 0.000 0.422 31 V N 3.715 123.634 119.914 0.008 0.000 2.733 31 V HA 0.639 4.757 4.120 -0.005 0.000 0.306 31 V C -1.918 174.198 176.094 0.036 0.000 1.084 31 V CA -0.413 61.904 62.300 0.028 0.000 0.905 31 V CB 2.201 34.053 31.823 0.050 0.000 1.010 31 V HN 0.926 nan 8.190 nan 0.000 0.424 32 N N 4.630 123.344 118.700 0.024 0.000 2.249 32 N HA 0.705 5.442 4.740 -0.005 0.000 0.296 32 N C -0.202 175.289 175.510 -0.031 0.000 1.051 32 N CA -0.172 52.874 53.050 -0.007 0.000 0.815 32 N CB 2.399 40.852 38.487 -0.057 0.000 1.487 32 N HN 0.899 nan 8.380 nan 0.000 0.475 36 F N -0.047 120.025 119.950 0.203 0.000 2.662 36 F HA 0.943 5.467 4.527 -0.005 0.000 0.312 36 F C -1.049 174.813 175.800 0.103 0.000 1.113 36 F CA -1.698 56.317 58.000 0.025 0.000 0.951 36 F CB 1.150 40.073 39.000 -0.128 0.000 1.344 36 F HN 0.471 nan 8.300 nan 0.000 0.462 37 A N 1.979 124.932 122.820 0.222 0.000 2.343 37 A HA 0.556 4.873 4.320 -0.005 0.000 0.308 37 A C -2.011 175.808 177.584 0.392 0.000 1.092 37 A CA -0.474 51.696 52.037 0.221 0.000 0.751 37 A CB 1.057 20.188 19.000 0.217 0.000 1.203 37 A HN 1.026 nan 8.150 nan 0.000 0.452 38 W N 4.120 125.538 121.300 0.195 0.000 2.478 38 W HA 0.419 5.076 4.660 -0.004 0.000 0.318 38 W C -0.918 175.658 176.519 0.094 0.000 1.062 38 W CA -0.477 56.969 57.345 0.170 0.000 1.210 38 W CB 1.879 31.476 29.460 0.228 0.000 1.325 38 W HN 0.876 nan 8.180 nan 0.000 0.496 39 D N 2.534 122.615 120.400 -0.532 0.000 2.440 39 D HA 0.198 4.835 4.640 -0.005 0.000 0.216 39 D C 1.319 177.159 176.300 -0.767 0.000 1.150 39 D CA 0.283 53.989 54.000 -0.489 0.000 0.832 39 D CB 0.275 40.915 40.800 -0.267 0.000 0.992 39 D HN 0.745 nan 8.370 nan 0.000 0.502 40 G N 0.168 107.983 108.800 -1.643 0.000 2.234 40 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.235 40 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.235 40 G C 0.941 175.307 174.900 -0.890 0.000 0.997 40 G CA 0.383 44.872 45.100 -1.018 0.000 0.623 40 G HN 0.352 nan 8.290 nan 0.000 0.514 41 E N -1.148 118.426 120.200 -1.044 0.000 2.571 41 E HA 0.303 4.651 4.350 -0.005 0.000 0.204 41 E C 0.957 177.387 176.600 -0.284 0.000 0.851 41 E CA 1.246 57.382 56.400 -0.439 0.000 1.358 41 E CB 1.064 30.639 29.700 -0.208 0.000 1.327 41 E HN 1.105 nan 8.360 nan 0.000 0.665 42 V N -0.619 119.078 119.914 -0.362 0.000 3.001 42 V HA 0.594 4.711 4.120 -0.005 0.000 0.314 42 V C -0.335 175.872 176.094 0.188 0.000 1.099 42 V CA -1.070 61.251 62.300 0.035 0.000 0.989 42 V CB 2.087 33.917 31.823 0.012 0.000 1.040 42 V HN -0.025 nan 8.190 nan 0.000 0.434 43 L N 2.790 124.221 121.223 0.348 0.000 2.325 43 L HA 0.687 5.025 4.340 -0.005 0.000 0.279 43 L C 0.300 177.169 176.870 -0.002 0.000 1.054 43 L CA -0.460 54.518 54.840 0.230 0.000 0.804 43 L CB 1.461 43.623 42.059 0.171 0.000 1.200 43 L HN 0.684 nan 8.230 nan 0.000 0.436 44 R N 2.445 122.866 120.500 -0.130 0.000 2.621 44 R HA 0.655 4.992 4.340 -0.005 0.000 0.292 44 R C -1.578 174.606 176.300 -0.192 0.000 0.969 44 R CA -0.608 55.417 56.100 -0.125 0.000 0.887 44 R CB 2.104 32.330 30.300 -0.123 0.000 1.180 44 R HN 0.294 nan 8.270 nan 0.000 0.450 45 F N -0.511 119.611 119.950 0.288 0.000 2.563 45 F HA 0.346 4.871 4.527 -0.004 0.000 0.316 45 F C 0.649 176.748 175.800 0.498 0.000 1.076 45 F CA -0.874 57.382 58.000 0.426 0.000 0.921 45 F CB 2.332 41.524 39.000 0.319 0.000 1.209 45 F HN 0.230 nan 8.300 nan 0.000 0.462 46 T N 0.954 115.979 114.554 0.785 0.000 2.845 46 T HA 0.534 4.881 4.350 -0.005 0.000 0.288 46 T C -1.190 173.904 174.700 0.657 0.000 0.980 46 T CA -0.071 62.432 62.100 0.672 0.000 1.071 46 T CB -0.012 69.205 68.868 0.582 0.000 0.941 46 T HN 0.563 nan 8.240 nan 0.000 0.487 47 H N 0.757 119.998 119.070 0.285 0.000 2.985 47 H HA 0.560 5.114 4.556 -0.003 0.000 0.360 47 H C 0.024 175.418 175.328 0.110 0.000 1.221 47 H CA -0.487 55.672 56.048 0.186 0.000 1.121 47 H CB 1.905 31.788 29.762 0.201 0.000 1.854 47 H HN 0.764 nan 8.280 nan 0.000 0.551 48 T N -2.389 112.239 114.554 0.124 0.000 2.944 48 T HA 0.259 4.606 4.350 -0.005 0.000 0.284 48 T C 1.083 175.661 174.700 -0.204 0.000 1.010 48 T CA -0.142 61.946 62.100 -0.021 0.000 1.025 48 T CB 1.107 69.945 68.868 -0.049 0.000 1.079 48 T HN 0.671 nan 8.240 nan 0.000 0.516 49 T N -1.603 112.688 114.554 -0.438 0.000 3.160 49 T HA 0.142 4.489 4.350 -0.005 0.000 0.257 49 T C 1.192 175.615 174.700 -0.462 0.000 1.147 49 T CA 0.159 61.655 62.100 -1.007 0.000 1.064 49 T CB -0.328 68.077 68.868 -0.772 0.000 0.949 49 T HN 0.683 nan 8.240 nan 0.000 0.526 50 K N 0.146 120.428 120.400 -0.197 0.000 2.356 50 K HA 0.204 4.522 4.320 -0.005 0.000 0.195 50 K C 1.079 177.679 176.600 -0.001 0.000 1.037 50 K CA -0.004 56.241 56.287 -0.070 0.000 1.014 50 K CB 0.360 32.824 32.500 -0.060 0.000 0.815 50 K HN 0.282 nan 8.250 nan 0.000 0.507 51 R N 0.853 121.366 120.500 0.022 0.000 2.532 51 R HA 0.066 4.403 4.340 -0.005 0.000 0.272 51 R C 1.015 177.372 176.300 0.096 0.000 1.032 51 R CA -0.153 55.969 56.100 0.037 0.000 1.089 51 R CB 1.089 31.383 30.300 -0.011 0.000 1.098 51 R HN -0.073 nan 8.270 nan 0.000 0.526 52 Q N 2.253 122.084 119.800 0.053 0.000 2.152 52 Q HA -0.220 4.117 4.340 -0.005 0.000 0.206 52 Q C 1.630 177.670 176.000 0.066 0.000 0.985 52 Q CA 2.166 58.002 55.803 0.053 0.000 0.863 52 Q CB 0.013 28.764 28.738 0.021 0.000 0.904 52 Q HN 0.586 nan 8.270 nan 0.000 0.422 53 K N -1.476 118.957 120.400 0.055 0.000 2.097 53 K HA -0.227 4.091 4.320 -0.005 0.000 0.206 53 K C 2.077 178.775 176.600 0.163 0.000 1.049 53 K CA 1.469 57.795 56.287 0.065 0.000 0.933 53 K CB -0.826 31.674 32.500 0.000 0.000 0.717 53 K HN 0.316 nan 8.250 nan 0.000 0.442 54 Y N 2.430 122.799 120.300 0.116 0.000 2.145 54 Y HA -0.131 4.416 4.550 -0.005 0.000 0.286 54 Y C 2.248 178.188 175.900 0.066 0.000 1.145 54 Y CA 1.502 59.692 58.100 0.149 0.000 1.148 54 Y CB -0.013 38.535 38.460 0.146 0.000 0.981 54 Y HN -0.057 nan 8.280 nan 0.000 0.507 55 R N 0.083 120.641 120.500 0.096 0.000 2.096 55 R HA -0.170 4.167 4.340 -0.005 0.000 0.235 55 R C 1.867 178.120 176.300 -0.079 0.000 1.127 55 R CA 1.332 57.420 56.100 -0.021 0.000 0.968 55 R CB -0.442 29.899 30.300 0.068 0.000 0.861 55 R HN 0.417 nan 8.270 nan 0.000 0.440 56 N N 1.320 119.998 118.700 -0.037 0.000 2.069 56 N HA -0.174 4.564 4.740 -0.005 0.000 0.191 56 N C 1.929 177.391 175.510 -0.081 0.000 1.031 56 N CA 1.670 54.694 53.050 -0.043 0.000 0.852 56 N CB -0.327 38.148 38.487 -0.020 0.000 1.018 56 N HN 0.404 nan 8.380 nan 0.000 0.423 57 I N -1.757 118.747 120.570 -0.111 0.000 2.546 57 I HA -0.002 4.166 4.170 -0.005 0.000 0.255 57 I C 1.494 177.501 176.117 -0.184 0.000 1.163 57 I CA 1.004 62.224 61.300 -0.133 0.000 1.457 57 I CB -0.117 37.807 38.000 -0.125 0.000 1.092 57 I HN -0.164 nan 8.210 nan 0.000 0.434 58 K N 2.015 122.248 120.400 -0.278 0.000 2.147 58 K HA 0.002 4.319 4.320 -0.005 0.000 0.205 58 K C 2.150 178.669 176.600 -0.135 0.000 1.049 58 K CA 1.615 57.752 56.287 -0.250 0.000 0.936 58 K CB -0.237 32.066 32.500 -0.328 0.000 0.722 58 K HN 0.552 nan 8.250 nan 0.000 0.446 59 A N 0.707 123.464 122.820 -0.106 0.000 2.044 59 A HA 0.000 4.318 4.320 -0.005 0.000 0.213 59 A C 0.683 178.234 177.584 -0.055 0.000 1.169 59 A CA 0.282 52.280 52.037 -0.066 0.000 0.724 59 A CB 0.116 19.086 19.000 -0.049 0.000 0.840 59 A HN 0.210 nan 8.150 nan 0.000 0.463 60 N N -0.484 118.179 118.700 -0.061 0.000 2.558 60 N HA 0.238 4.975 4.740 -0.005 0.000 0.285 60 N C -2.840 172.637 175.510 -0.055 0.000 1.112 60 N CA -1.549 51.471 53.050 -0.049 0.000 0.857 60 N CB 1.956 40.420 38.487 -0.039 0.000 1.376 60 N HN -0.076 nan 8.380 nan 0.000 0.526 61 P HA 0.116 nan 4.420 nan 0.000 0.245 61 P C -0.056 177.218 177.300 -0.043 0.000 1.212 61 P CA 0.106 63.175 63.100 -0.052 0.000 0.774 61 P CB 0.203 31.877 31.700 -0.044 0.000 0.999 62 A N 0.993 123.790 122.820 -0.039 0.000 2.362 62 A HA 0.481 4.799 4.320 -0.005 0.000 0.276 62 A C 0.387 177.946 177.584 -0.041 0.000 1.153 62 A CA -0.256 51.759 52.037 -0.036 0.000 0.813 62 A CB 0.198 19.179 19.000 -0.032 0.000 1.081 62 A HN 0.119 nan 8.150 nan 0.000 0.507 63 V N -0.859 119.030 119.914 -0.042 0.000 3.141 63 V HA 1.038 5.155 4.120 -0.005 0.000 0.312 63 V C -0.089 175.978 176.094 -0.046 0.000 1.157 63 V CA -0.221 62.049 62.300 -0.050 0.000 1.041 63 V CB 1.310 33.089 31.823 -0.073 0.000 1.071 63 V HN 1.967 nan 8.190 nan 0.000 0.441 67 V N 3.105 123.128 119.914 0.183 0.000 2.760 67 V HA 0.869 4.986 4.120 -0.005 0.000 0.309 67 V C -0.618 175.625 176.094 0.249 0.000 1.077 67 V CA -0.769 61.679 62.300 0.246 0.000 0.910 67 V CB 1.554 33.505 31.823 0.213 0.000 1.008 67 V HN 0.986 nan 8.190 nan 0.000 0.424 68 I N 1.942 122.660 120.570 0.247 0.000 2.689 68 I HA 0.561 4.729 4.170 -0.005 0.000 0.299 68 I C -0.807 175.434 176.117 0.207 0.000 1.059 68 I CA -0.419 61.022 61.300 0.235 0.000 1.055 68 I CB 2.062 40.158 38.000 0.160 0.000 1.243 68 I HN 0.927 nan 8.210 nan 0.000 0.425 69 D N 8.392 128.905 120.400 0.188 0.000 2.358 69 D HA 0.161 4.798 4.640 -0.005 0.000 0.258 69 D C -1.693 174.674 176.300 0.112 0.000 1.223 69 D CA -1.968 52.114 54.000 0.137 0.000 0.886 69 D CB 1.507 42.371 40.800 0.107 0.000 1.120 69 D HN 0.290 nan 8.370 nan 0.000 0.482 70 P HA -0.036 nan 4.420 nan 0.000 0.230 70 P C 0.182 177.518 177.300 0.060 0.000 1.158 70 P CA 0.580 63.734 63.100 0.090 0.000 0.769 70 P CB 0.595 32.359 31.700 0.106 0.000 0.807 71 D N -1.152 119.281 120.400 0.055 0.000 2.360 71 D HA 0.042 4.679 4.640 -0.005 0.000 0.210 71 D C 0.343 176.665 176.300 0.037 0.000 1.047 71 D CA 0.633 54.656 54.000 0.039 0.000 0.854 71 D CB 0.055 40.876 40.800 0.034 0.000 0.936 71 D HN 0.157 nan 8.370 nan 0.000 0.514 72 N N 0.146 118.873 118.700 0.046 0.000 2.932 72 N HA 0.092 4.829 4.740 -0.005 0.000 0.242 72 N C -2.505 173.039 175.510 0.057 0.000 1.351 72 N CA -1.078 52.003 53.050 0.053 0.000 0.785 72 N CB 1.590 40.128 38.487 0.085 0.000 1.501 72 N HN -0.321 nan 8.380 nan 0.000 0.584 73 P HA -0.053 nan 4.420 nan 0.000 0.223 73 P C 0.685 178.024 177.300 0.065 0.000 1.144 73 P CA 0.964 64.046 63.100 -0.030 0.000 0.783 73 P CB 0.016 31.619 31.700 -0.161 0.000 0.771 74 Y N -0.384 120.011 120.300 0.159 0.000 2.497 74 Y HA -0.039 4.509 4.550 -0.003 0.000 0.292 74 Y C 1.136 177.155 175.900 0.199 0.000 1.137 74 Y CA 0.581 58.793 58.100 0.187 0.000 1.285 74 Y CB -0.558 37.964 38.460 0.102 0.000 0.991 74 Y HN -0.125 nan 8.280 nan 0.000 0.556 75 R N 0.785 121.473 120.500 0.313 0.000 2.265 75 R HA 0.425 4.762 4.340 -0.005 0.000 0.328 75 R C -1.429 175.067 176.300 0.326 0.000 0.969 75 R CA -0.531 55.706 56.100 0.229 0.000 0.832 75 R CB 0.751 31.087 30.300 0.061 0.000 1.139 75 R HN 0.109 nan 8.270 nan 0.000 0.457 76 Y N 0.302 120.796 120.300 0.322 0.000 2.689 76 Y HA 0.737 5.285 4.550 -0.003 0.000 0.333 76 Y C -1.962 174.026 175.900 0.148 0.000 1.208 76 Y CA -1.612 56.605 58.100 0.195 0.000 1.055 76 Y CB 1.260 39.790 38.460 0.116 0.000 1.304 76 Y HN 0.324 nan 8.280 nan 0.000 0.455 77 L N 1.669 123.082 121.223 0.317 0.000 2.513 77 L HA 0.490 4.827 4.340 -0.005 0.000 0.261 77 L C -1.307 175.660 176.870 0.162 0.000 0.945 77 L CA -0.669 54.263 54.840 0.154 0.000 0.848 77 L CB 2.410 44.533 42.059 0.107 0.000 1.334 77 L HN 0.895 nan 8.230 nan 0.000 0.407 78 E N 3.430 123.697 120.200 0.112 0.000 2.158 78 E HA 0.604 4.951 4.350 -0.005 0.000 0.271 78 E C -1.719 174.866 176.600 -0.024 0.000 0.911 78 E CA -0.627 55.801 56.400 0.047 0.000 0.767 78 E CB 1.684 31.407 29.700 0.038 0.000 1.120 78 E HN 0.457 nan 8.360 nan 0.000 0.405 79 V N 5.638 125.503 119.914 -0.081 0.000 2.357 79 V HA 0.409 4.527 4.120 -0.005 0.000 0.284 79 V C 0.083 176.057 176.094 -0.200 0.000 1.018 79 V CA -0.693 61.464 62.300 -0.237 0.000 0.841 79 V CB 1.150 32.829 31.823 -0.240 0.000 0.991 79 V HN 0.647 nan 8.190 nan 0.000 0.437 80 R N 2.696 123.050 120.500 -0.243 0.000 2.486 80 R HA 0.822 5.159 4.340 -0.005 0.000 0.286 80 R C 0.351 176.552 176.300 -0.166 0.000 0.999 80 R CA -0.216 55.791 56.100 -0.155 0.000 0.993 80 R CB 1.887 32.114 30.300 -0.122 0.000 1.084 80 R HN 0.937 nan 8.270 nan 0.000 0.487 81 G N 1.293 110.040 108.800 -0.089 0.000 2.495 81 G HA2 0.415 4.372 3.960 -0.005 0.000 0.294 81 G HA3 0.415 4.372 3.960 -0.005 0.000 0.294 81 G C -1.742 173.144 174.900 -0.023 0.000 1.397 81 G CA -0.830 44.237 45.100 -0.055 0.000 0.790 81 G HN 0.306 nan 8.290 nan 0.000 0.486 82 L N 0.492 121.713 121.223 -0.004 0.000 2.346 82 L HA 0.517 4.854 4.340 -0.005 0.000 0.276 82 L C 0.144 177.021 176.870 0.012 0.000 1.006 82 L CA -1.226 53.611 54.840 -0.004 0.000 0.817 82 L CB 2.107 44.162 42.059 -0.007 0.000 1.272 82 L HN 0.282 nan 8.230 nan 0.000 0.421 83 V N 2.496 122.409 119.914 -0.002 0.000 2.485 83 V HA -0.039 4.078 4.120 -0.005 0.000 0.287 83 V C 1.094 177.185 176.094 -0.005 0.000 1.022 83 V CA 0.335 62.635 62.300 -0.001 0.000 1.067 83 V CB 0.637 32.439 31.823 -0.036 0.000 0.967 83 V HN 0.987 nan 8.190 nan 0.000 0.479 84 E N 2.222 122.426 120.200 0.007 0.000 2.490 84 E HA 0.244 4.591 4.350 -0.005 0.000 0.209 84 E C -0.041 176.557 176.600 -0.004 0.000 0.971 84 E CA -0.307 56.094 56.400 0.001 0.000 0.988 84 E CB 0.900 30.605 29.700 0.008 0.000 1.029 84 E HN 0.601 nan 8.360 nan 0.000 0.496 85 D N 0.158 120.554 120.400 -0.006 0.000 2.655 85 D HA 0.425 5.063 4.640 -0.005 0.000 0.229 85 D C -1.611 174.684 176.300 -0.008 0.000 1.229 85 D CA -0.626 53.368 54.000 -0.009 0.000 0.807 85 D CB 2.034 42.825 40.800 -0.014 0.000 1.514 85 D HN 0.106 nan 8.370 nan 0.000 0.444 86 I N 1.980 122.552 120.570 0.005 0.000 2.468 86 I HA 0.321 4.488 4.170 -0.005 0.000 0.284 86 I C -0.705 175.432 176.117 0.033 0.000 1.038 86 I CA -0.887 60.431 61.300 0.030 0.000 1.083 86 I CB 1.988 40.034 38.000 0.076 0.000 1.223 86 I HN 0.028 nan 8.210 nan 0.000 0.443 87 V N 7.910 127.831 119.914 0.011 0.000 2.384 87 V HA 0.375 4.493 4.120 -0.005 0.000 0.287 87 V C -2.097 174.013 176.094 0.025 0.000 1.020 87 V CA -1.930 60.372 62.300 0.004 0.000 0.850 87 V CB 1.488 33.290 31.823 -0.036 0.000 0.987 87 V HN 0.505 nan 8.190 nan 0.000 0.436 88 P HA 0.103 nan 4.420 nan 0.000 0.266 88 P C -0.536 176.796 177.300 0.054 0.000 1.195 88 P CA 0.192 63.319 63.100 0.044 0.000 0.768 88 P CB 0.698 32.419 31.700 0.035 0.000 0.838 89 D N 3.135 123.580 120.400 0.076 0.000 2.886 89 D HA 0.162 4.799 4.640 -0.005 0.000 0.355 89 D C -1.498 174.857 176.300 0.091 0.000 1.274 89 D CA -1.946 52.120 54.000 0.110 0.000 0.836 89 D CB 0.126 41.038 40.800 0.187 0.000 1.109 89 D HN 0.123 nan 8.370 nan 0.000 0.488 90 P HA -0.099 nan 4.420 nan 0.000 0.226 90 P C 1.178 178.501 177.300 0.039 0.000 1.153 90 P CA 0.953 64.076 63.100 0.039 0.000 0.777 90 P CB -0.006 31.710 31.700 0.027 0.000 0.794 91 T N -5.172 109.414 114.554 0.054 0.000 3.100 91 T HA 0.268 4.615 4.350 -0.005 0.000 0.253 91 T C 1.605 176.343 174.700 0.064 0.000 1.118 91 T CA 0.685 62.815 62.100 0.050 0.000 1.058 91 T CB -1.082 67.817 68.868 0.053 0.000 0.953 91 T HN 0.203 nan 8.240 nan 0.000 0.515 92 G N 0.943 109.799 108.800 0.093 0.000 2.166 92 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.260 92 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.260 92 G C 1.162 176.172 174.900 0.184 0.000 0.986 92 G CA 0.344 45.523 45.100 0.132 0.000 0.683 92 G HN 1.077 nan 8.290 nan 0.000 0.527 93 A N -0.377 122.540 122.820 0.161 0.000 1.908 93 A HA 0.165 4.483 4.320 -0.005 0.000 0.218 93 A C 1.979 179.673 177.584 0.183 0.000 1.181 93 A CA 2.186 54.312 52.037 0.148 0.000 0.627 93 A CB -0.421 18.655 19.000 0.126 0.000 0.818 93 A HN 1.227 nan 8.150 nan 0.000 0.445 94 F N -1.183 118.843 119.950 0.128 0.000 2.146 94 F HA -0.123 4.401 4.527 -0.005 0.000 0.298 94 F C 2.069 177.974 175.800 0.175 0.000 1.096 94 F CA 1.541 59.616 58.000 0.125 0.000 1.275 94 F CB -0.560 38.512 39.000 0.120 0.000 1.008 94 F HN 0.363 nan 8.300 nan 0.000 0.480 95 Y N 0.776 121.115 120.300 0.064 0.000 2.114 95 Y HA -0.268 4.279 4.550 -0.006 0.000 0.282 95 Y C 2.100 177.986 175.900 -0.022 0.000 1.165 95 Y CA 2.109 60.249 58.100 0.067 0.000 1.148 95 Y CB -0.580 37.983 38.460 0.170 0.000 0.972 95 Y HN 0.098 nan 8.280 nan 0.000 0.504 96 L N 0.087 121.435 121.223 0.207 0.000 2.141 96 L HA -0.209 4.129 4.340 -0.005 0.000 0.209 96 L C 2.549 179.350 176.870 -0.114 0.000 1.094 96 L CA 1.615 56.505 54.840 0.083 0.000 0.763 96 L CB -0.532 41.587 42.059 0.100 0.000 0.908 96 L HN 0.193 nan 8.230 nan 0.000 0.437 97 K N 0.863 121.147 120.400 -0.192 0.000 2.026 97 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 97 K C 2.149 178.501 176.600 -0.414 0.000 1.048 97 K CA 1.296 57.421 56.287 -0.269 0.000 0.929 97 K CB -0.056 32.294 32.500 -0.250 0.000 0.713 97 K HN 0.213 nan 8.250 nan 0.000 0.439 98 L N 0.943 121.795 121.223 -0.619 0.000 2.046 98 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 98 L C 2.409 178.711 176.870 -0.947 0.000 1.077 98 L CA 1.611 56.035 54.840 -0.693 0.000 0.747 98 L CB -0.669 41.008 42.059 -0.637 0.000 0.896 98 L HN 0.385 nan 8.230 nan 0.000 0.432 99 N N 0.226 118.376 118.700 -0.916 0.000 2.094 99 N HA -0.282 4.455 4.740 -0.005 0.000 0.191 99 N C 1.538 176.781 175.510 -0.445 0.000 1.023 99 N CA 1.875 54.453 53.050 -0.787 0.000 0.857 99 N CB -0.049 38.326 38.487 -0.187 0.000 1.013 99 N HN 0.268 nan 8.380 nan 0.000 0.426 100 D N -0.335 119.875 120.400 -0.316 0.000 2.097 100 D HA -0.125 4.512 4.640 -0.005 0.000 0.195 100 D C 2.071 178.214 176.300 -0.261 0.000 0.989 100 D CA 0.932 54.801 54.000 -0.219 0.000 0.827 100 D CB -0.099 40.602 40.800 -0.165 0.000 0.966 100 D HN 0.196 nan 8.370 nan 0.000 0.456 101 R N -1.391 118.907 120.500 -0.336 0.000 2.120 101 R HA -0.129 4.208 4.340 -0.005 0.000 0.234 101 R C 1.168 177.147 176.300 -0.534 0.000 1.123 101 R CA 1.027 56.889 56.100 -0.397 0.000 0.975 101 R CB -0.154 29.889 30.300 -0.428 0.000 0.866 101 R HN 0.338 nan 8.270 nan 0.000 0.446 102 Y N 0.685 120.635 120.300 -0.583 0.000 2.468 102 Y HA 0.109 4.657 4.550 -0.004 0.000 0.268 102 Y C -0.097 175.646 175.900 -0.262 0.000 1.177 102 Y CA -0.105 57.688 58.100 -0.511 0.000 1.265 102 Y CB 0.474 38.382 38.460 -0.919 0.000 1.103 102 Y HN 0.069 nan 8.280 nan 0.000 0.522 103 D N 0.699 121.020 120.400 -0.132 0.000 2.686 103 D HA -0.155 4.482 4.640 -0.005 0.000 0.235 103 D C 0.748 177.065 176.300 0.028 0.000 1.160 103 D CA 1.053 55.022 54.000 -0.051 0.000 0.645 103 D CB -0.798 39.982 40.800 -0.033 0.000 1.039 103 D HN 0.501 nan 8.370 nan 0.000 0.423 104 G N 0.617 109.426 108.800 0.014 0.000 2.616 104 G HA2 0.362 4.319 3.960 -0.005 0.000 0.268 104 G HA3 0.362 4.319 3.960 -0.005 0.000 0.268 104 G C -0.716 174.273 174.900 0.149 0.000 1.213 104 G CA -0.611 44.583 45.100 0.157 0.000 0.926 104 G HN 0.007 nan 8.290 nan 0.000 0.523 105 P HA 0.103 nan 4.420 nan 0.000 0.240 105 P C 0.332 177.716 177.300 0.140 0.000 1.190 105 P CA -0.047 63.140 63.100 0.145 0.000 0.781 105 P CB 0.283 32.068 31.700 0.142 0.000 0.931 106 L N -0.224 121.114 121.223 0.193 0.000 2.397 106 L HA 0.189 4.526 4.340 -0.005 0.000 0.271 106 L C 1.975 178.914 176.870 0.115 0.000 1.148 106 L CA 0.677 55.620 54.840 0.171 0.000 0.825 106 L CB 0.332 42.554 42.059 0.271 0.000 1.117 106 L HN -0.177 nan 8.230 nan 0.000 0.456 107 T N -0.233 114.368 114.554 0.080 0.000 3.018 107 T HA 0.160 4.507 4.350 -0.005 0.000 0.246 107 T C 0.652 175.385 174.700 0.055 0.000 1.026 107 T CA 0.164 62.299 62.100 0.059 0.000 1.081 107 T CB 0.192 69.083 68.868 0.039 0.000 0.970 107 T HN 0.447 nan 8.240 nan 0.000 0.475 108 E N 2.023 122.254 120.200 0.051 0.000 2.250 108 E HA 0.390 4.737 4.350 -0.005 0.000 0.265 108 E C -2.596 174.028 176.600 0.040 0.000 1.033 108 E CA -2.619 53.802 56.400 0.036 0.000 0.888 108 E CB 0.643 30.355 29.700 0.020 0.000 1.151 108 E HN 0.162 nan 8.360 nan 0.000 0.412 109 P HA 0.027 nan 4.420 nan 0.000 0.266 109 P C -2.320 174.942 177.300 -0.063 0.000 1.193 109 P CA -0.606 62.499 63.100 0.008 0.000 0.770 109 P CB -0.416 31.290 31.700 0.010 0.000 0.836 110 P HA -0.039 nan 4.420 nan 0.000 0.266 110 P C 0.323 177.519 177.300 -0.173 0.000 1.195 110 P CA 0.192 63.106 63.100 -0.310 0.000 0.768 110 P CB 0.564 31.830 31.700 -0.724 0.000 0.838 111 A N 3.205 125.946 122.820 -0.132 0.000 2.019 111 A HA -0.187 4.130 4.320 -0.005 0.000 0.219 111 A C 1.320 178.855 177.584 -0.082 0.000 1.164 111 A CA 1.861 53.848 52.037 -0.083 0.000 0.644 111 A CB -1.076 17.887 19.000 -0.062 0.000 0.805 111 A HN 0.633 nan 8.150 nan 0.000 0.449 112 D N 0.122 120.455 120.400 -0.111 0.000 2.325 112 D HA -0.055 4.582 4.640 -0.005 0.000 0.234 112 D C 1.284 177.537 176.300 -0.079 0.000 1.122 112 D CA 0.525 54.471 54.000 -0.089 0.000 0.850 112 D CB -0.492 40.254 40.800 -0.090 0.000 0.921 112 D HN 0.673 nan 8.370 nan 0.000 0.513 113 K N 0.531 120.882 120.400 -0.081 0.000 2.160 113 K HA -0.206 4.111 4.320 -0.005 0.000 0.206 113 K C 1.967 178.558 176.600 -0.015 0.000 1.047 113 K CA 1.458 57.718 56.287 -0.045 0.000 0.930 113 K CB -0.521 31.959 32.500 -0.034 0.000 0.720 113 K HN 0.093 nan 8.250 nan 0.000 0.450 114 A N 1.881 124.688 122.820 -0.021 0.000 2.024 114 A HA -0.164 4.154 4.320 -0.005 0.000 0.220 114 A C 1.199 178.772 177.584 -0.019 0.000 1.164 114 A CA 1.828 53.857 52.037 -0.014 0.000 0.643 114 A CB -0.252 18.738 19.000 -0.017 0.000 0.806 114 A HN 0.427 nan 8.150 nan 0.000 0.451 115 D N -0.841 119.540 120.400 -0.031 0.000 2.363 115 D HA 0.081 4.719 4.640 -0.005 0.000 0.214 115 D C 0.170 176.448 176.300 -0.037 0.000 1.093 115 D CA -0.032 53.937 54.000 -0.052 0.000 0.837 115 D CB 0.116 40.872 40.800 -0.073 0.000 0.948 115 D HN 0.191 nan 8.370 nan 0.000 0.507 116 R N 1.065 121.571 120.500 0.011 0.000 2.441 116 R HA 0.359 4.696 4.340 -0.005 0.000 0.284 116 R C 0.288 176.644 176.300 0.094 0.000 1.070 116 R CA -0.250 55.897 56.100 0.078 0.000 1.047 116 R CB 1.654 32.027 30.300 0.121 0.000 1.016 116 R HN -0.062 nan 8.270 nan 0.000 0.477 117 V N -0.312 119.686 119.914 0.141 0.000 3.160 117 V HA 0.639 4.756 4.120 -0.005 0.000 0.310 117 V C -0.156 176.033 176.094 0.158 0.000 1.181 117 V CA -1.156 61.220 62.300 0.126 0.000 1.047 117 V CB 2.357 34.249 31.823 0.114 0.000 1.068 117 V HN 0.568 nan 8.190 nan 0.000 0.441 118 I N 2.865 123.462 120.570 0.045 0.000 2.362 118 I HA 0.457 4.624 4.170 -0.005 0.000 0.289 118 I C -0.813 175.268 176.117 -0.059 0.000 0.994 118 I CA -0.602 60.639 61.300 -0.099 0.000 1.158 118 I CB 1.641 39.402 38.000 -0.397 0.000 1.315 118 I HN 0.397 nan 8.210 nan 0.000 0.451 119 I N 7.253 127.817 120.570 -0.010 0.000 2.325 119 I HA 0.263 4.431 4.170 -0.005 0.000 0.291 119 I C 0.072 176.240 176.117 0.084 0.000 1.019 119 I CA -0.560 60.739 61.300 -0.002 0.000 1.302 119 I CB 1.301 39.212 38.000 -0.148 0.000 1.401 119 I HN 0.173 nan 8.210 nan 0.000 0.485 120 V N 7.599 127.535 119.914 0.037 0.000 2.370 120 V HA 0.413 4.530 4.120 -0.005 0.000 0.283 120 V C 0.139 176.289 176.094 0.093 0.000 1.023 120 V CA -0.673 61.654 62.300 0.044 0.000 0.857 120 V CB 2.076 33.890 31.823 -0.015 0.000 0.985 120 V HN 0.429 nan 8.190 nan 0.000 0.443 121 V N 5.663 125.675 119.914 0.162 0.000 2.448 121 V HA 0.503 4.621 4.120 -0.005 0.000 0.295 121 V C 0.090 176.276 176.094 0.153 0.000 1.025 121 V CA -0.751 61.651 62.300 0.171 0.000 0.859 121 V CB 1.834 33.832 31.823 0.291 0.000 0.988 121 V HN 0.858 nan 8.190 nan 0.000 0.431 122 R N 5.884 126.445 120.500 0.101 0.000 2.229 122 R HA 0.456 4.793 4.340 -0.005 0.000 0.332 122 R C -2.656 173.690 176.300 0.076 0.000 0.989 122 R CA -1.785 54.379 56.100 0.106 0.000 0.842 122 R CB 1.572 31.913 30.300 0.068 0.000 1.119 122 R HN 0.426 nan 8.270 nan 0.000 0.456 123 P HA 0.022 nan 4.420 nan 0.000 0.269 123 P C 0.028 177.274 177.300 -0.090 0.000 1.209 123 P CA 0.063 63.105 63.100 -0.096 0.000 0.776 123 P CB 1.138 32.666 31.700 -0.285 0.000 0.876 124 T N -1.094 113.362 114.554 -0.164 0.000 2.971 124 T HA 0.570 4.918 4.350 -0.005 0.000 0.252 124 T C 0.369 174.987 174.700 -0.137 0.000 1.022 124 T CA 0.052 62.092 62.100 -0.100 0.000 0.980 124 T CB 0.211 69.040 68.868 -0.064 0.000 1.044 124 T HN 0.506 nan 8.240 nan 0.000 0.501 125 A N 0.472 123.106 122.820 -0.310 0.000 2.594 125 A HA 0.688 5.005 4.320 -0.005 0.000 0.296 125 A C -2.084 175.198 177.584 -0.504 0.000 1.061 125 A CA -0.950 50.944 52.037 -0.238 0.000 0.689 125 A CB 0.912 19.844 19.000 -0.113 0.000 1.280 125 A HN 0.262 nan 8.150 nan 0.000 0.406 126 F N 1.416 121.337 119.950 -0.049 0.000 2.518 126 F HA 0.628 5.153 4.527 -0.005 0.000 0.323 126 F C 0.585 176.323 175.800 -0.104 0.000 1.129 126 F CA -0.228 57.719 58.000 -0.088 0.000 0.920 126 F CB 2.689 41.623 39.000 -0.110 0.000 1.160 126 F HN 0.589 nan 8.300 nan 0.000 0.440 127 S N 1.192 116.918 115.700 0.045 0.000 2.532 127 S HA 0.637 5.104 4.470 -0.005 0.000 0.299 127 S C -0.408 174.133 174.600 -0.098 0.000 1.105 127 S CA -0.980 57.206 58.200 -0.024 0.000 1.018 127 S CB 1.940 65.144 63.200 0.006 0.000 1.021 127 S HN 0.651 nan 8.310 nan 0.000 0.483 128 K N 1.206 121.437 120.400 -0.282 0.000 2.506 128 K HA 0.317 4.634 4.320 -0.005 0.000 0.204 128 K C 0.178 176.463 176.600 -0.524 0.000 1.045 128 K CA -0.341 55.584 56.287 -0.603 0.000 1.074 128 K CB 0.054 31.782 32.500 -1.288 0.000 0.842 128 K HN 0.823 nan 8.250 nan 0.000 0.514 129 Q N 0.000 119.727 119.800 -0.122 0.000 2.315 129 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 129 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 129 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 129 Q HN 0.000 nan 8.270 nan 0.000 0.481