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 2ji2_1_D DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKEKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV ARAYCNIHGH WKAEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.345 177.300 0.074 0.000 1.155 2 P CA 0.000 63.143 63.100 0.072 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 3 E N 0.153 120.425 120.200 0.120 0.000 2.288 3 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 3 E C -0.344 176.303 176.600 0.077 0.000 0.885 3 E CA -1.083 55.362 56.400 0.074 0.000 0.767 3 E CB 2.684 32.420 29.700 0.060 0.000 1.220 3 E HN 0.355 nan 8.360 nan 0.000 0.427 4 R N 2.527 123.054 120.500 0.046 0.000 2.566 4 R HA -0.085 4.255 4.340 -0.000 0.000 0.273 4 R C 0.262 176.589 176.300 0.044 0.000 0.981 4 R CA 0.968 57.091 56.100 0.039 0.000 1.091 4 R CB -0.089 30.224 30.300 0.020 0.000 0.924 4 R HN 0.789 nan 8.270 nan 0.000 0.411 5 L N 0.096 121.348 121.223 0.048 0.000 4.110 5 L HA -0.294 4.045 4.340 -0.000 0.000 0.404 5 L C -0.013 176.909 176.870 0.087 0.000 0.763 5 L CA 0.821 55.693 54.840 0.053 0.000 2.413 5 L CB -1.282 40.798 42.059 0.035 0.000 1.244 5 L HN 0.764 nan 8.230 nan 0.000 0.614 6 Q N 0.962 120.824 119.800 0.104 0.000 2.392 6 Q HA 0.416 4.756 4.340 -0.000 0.000 0.262 6 Q C -0.163 175.901 176.000 0.106 0.000 1.003 6 Q CA 0.009 55.871 55.803 0.097 0.000 0.888 6 Q CB 1.995 30.820 28.738 0.145 0.000 1.260 6 Q HN 0.077 nan 8.270 nan 0.000 0.435 7 V N 3.235 123.147 119.914 -0.003 0.000 2.417 7 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 7 V C -1.126 174.879 176.094 -0.149 0.000 1.024 7 V CA -0.621 61.661 62.300 -0.029 0.000 0.861 7 V CB 0.624 32.358 31.823 -0.147 0.000 0.985 7 V HN 0.591 nan 8.190 nan 0.000 0.436 8 Y N 3.224 123.515 120.300 -0.015 0.000 2.429 8 Y HA 0.646 5.196 4.550 -0.000 0.000 0.342 8 Y C 0.120 176.015 175.900 -0.008 0.000 1.004 8 Y CA -0.764 57.335 58.100 -0.001 0.000 1.075 8 Y CB 2.041 40.501 38.460 -0.001 0.000 1.214 8 Y HN 0.498 nan 8.280 nan 0.000 0.455 9 K N 1.783 122.274 120.400 0.151 0.000 2.371 9 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 9 K C -1.579 175.081 176.600 0.101 0.000 0.934 9 K CA -0.696 55.652 56.287 0.102 0.000 0.798 9 K CB 1.707 34.263 32.500 0.092 0.000 1.204 9 K HN 0.823 nan 8.250 nan 0.000 0.427 10 C N 4.480 123.826 119.300 0.076 0.000 2.303 10 C HA 0.287 4.747 4.460 -0.000 0.000 0.341 10 C C 0.971 175.995 174.990 0.057 0.000 1.244 10 C CA -0.244 58.810 59.018 0.060 0.000 1.765 10 C CB -0.528 27.238 27.740 0.043 0.000 2.379 10 C HN 1.004 nan 8.230 nan 0.000 0.530 11 E N 2.848 123.079 120.200 0.053 0.000 2.478 11 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 11 E C 1.544 178.167 176.600 0.038 0.000 1.046 11 E CA 0.634 57.062 56.400 0.046 0.000 0.870 11 E CB 0.332 30.056 29.700 0.040 0.000 0.818 11 E HN 0.795 nan 8.360 nan 0.000 0.527 12 V N 0.504 120.439 119.914 0.034 0.000 2.374 12 V HA -0.159 3.961 4.120 -0.000 0.000 0.241 12 V C 2.356 178.468 176.094 0.029 0.000 1.034 12 V CA 1.579 63.896 62.300 0.028 0.000 1.037 12 V CB -0.003 31.833 31.823 0.023 0.000 0.682 12 V HN 0.568 nan 8.190 nan 0.000 0.463 13 C N -0.497 118.821 119.300 0.031 0.000 3.070 13 C HA 0.674 5.134 4.460 -0.000 0.000 0.280 13 C C 1.885 176.899 174.990 0.040 0.000 1.264 13 C CA -0.007 59.030 59.018 0.031 0.000 1.690 13 C CB -0.054 27.701 27.740 0.024 0.000 2.049 13 C HN 0.929 nan 8.230 nan 0.000 0.636 14 G N 1.575 110.404 108.800 0.048 0.000 2.175 14 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 14 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 14 G C -0.338 174.597 174.900 0.057 0.000 0.982 14 G CA 0.140 45.277 45.100 0.061 0.000 0.641 14 G HN 0.562 nan 8.290 nan 0.000 0.527 15 N N 0.402 119.127 118.700 0.042 0.000 2.412 15 N HA 0.400 5.140 4.740 -0.000 0.000 0.254 15 N C 0.295 175.825 175.510 0.035 0.000 1.232 15 N CA 0.640 53.708 53.050 0.030 0.000 0.880 15 N CB 0.438 38.937 38.487 0.019 0.000 1.076 15 N HN 0.451 nan 8.380 nan 0.000 0.458 16 I N 1.781 122.362 120.570 0.018 0.000 2.499 16 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 16 I C -0.182 175.916 176.117 -0.031 0.000 1.048 16 I CA -1.024 60.277 61.300 0.001 0.000 1.062 16 I CB 1.801 39.791 38.000 -0.017 0.000 1.238 16 I HN 0.143 nan 8.210 nan 0.000 0.426 17 V N 1.881 121.793 119.914 -0.004 0.000 3.040 17 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 17 V C -0.896 175.200 176.094 0.003 0.000 1.115 17 V CA -0.629 61.659 62.300 -0.020 0.000 0.998 17 V CB 2.123 33.945 31.823 -0.002 0.000 1.042 17 V HN 0.848 nan 8.190 nan 0.000 0.433 18 E N 1.376 121.559 120.200 -0.028 0.000 2.199 18 E HA 0.633 4.983 4.350 -0.000 0.000 0.269 18 E C -1.329 175.287 176.600 0.026 0.000 0.899 18 E CA -0.867 55.533 56.400 -0.000 0.000 0.772 18 E CB 2.307 31.964 29.700 -0.072 0.000 1.155 18 E HN 0.756 nan 8.360 nan 0.000 0.408 19 V N 6.371 126.329 119.914 0.074 0.000 2.508 19 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 19 V C 1.075 177.185 176.094 0.026 0.000 1.041 19 V CA 0.301 62.632 62.300 0.052 0.000 1.016 19 V CB 0.832 32.710 31.823 0.092 0.000 0.984 19 V HN 0.803 nan 8.190 nan 0.000 0.478 20 L N 3.175 124.403 121.223 0.008 0.000 2.470 20 L HA 0.332 4.672 4.340 -0.000 0.000 0.219 20 L C 0.693 177.566 176.870 0.004 0.000 1.071 20 L CA 0.462 55.304 54.840 0.004 0.000 0.850 20 L CB 0.171 42.228 42.059 -0.003 0.000 1.040 20 L HN 0.717 nan 8.230 nan 0.000 0.475 21 N N -0.599 118.101 118.700 -0.000 0.000 2.369 21 N HA 0.434 5.174 4.740 -0.000 0.000 0.287 21 N C -0.412 175.095 175.510 -0.006 0.000 1.067 21 N CA -0.244 52.805 53.050 -0.002 0.000 0.888 21 N CB 1.827 40.310 38.487 -0.007 0.000 1.616 21 N HN 0.030 nan 8.380 nan 0.000 0.482 22 G N 0.402 109.202 108.800 -0.001 0.000 2.537 22 G HA2 0.643 4.603 3.960 -0.000 0.000 0.273 22 G HA3 0.643 4.603 3.960 -0.000 0.000 0.273 22 G C -0.163 174.729 174.900 -0.013 0.000 1.189 22 G CA -0.052 45.046 45.100 -0.004 0.000 0.881 22 G HN 0.678 nan 8.290 nan 0.000 0.535 23 G N -1.169 107.618 108.800 -0.021 0.000 2.645 23 G HA2 0.442 4.402 3.960 -0.000 0.000 0.292 23 G HA3 0.442 4.402 3.960 -0.000 0.000 0.292 23 G C 0.628 175.513 174.900 -0.024 0.000 1.415 23 G CA -0.127 44.959 45.100 -0.023 0.000 0.785 23 G HN 1.066 nan 8.290 nan 0.000 0.483 24 I N -1.345 119.212 120.570 -0.021 0.000 3.059 24 I HA 0.335 4.505 4.170 -0.000 0.000 0.270 24 I C 1.096 177.197 176.117 -0.027 0.000 1.238 24 I CA 0.317 61.606 61.300 -0.019 0.000 1.478 24 I CB -0.158 37.835 38.000 -0.013 0.000 1.097 24 I HN 0.419 nan 8.210 nan 0.000 0.455 25 G N 1.591 110.368 108.800 -0.038 0.000 2.569 25 G HA2 0.339 4.299 3.960 -0.000 0.000 0.249 25 G HA3 0.339 4.299 3.960 -0.000 0.000 0.249 25 G C -0.942 173.916 174.900 -0.071 0.000 1.216 25 G CA -0.323 44.749 45.100 -0.047 0.000 0.845 25 G HN 0.369 nan 8.290 nan 0.000 0.568 26 E N 0.122 120.282 120.200 -0.068 0.000 2.197 26 E HA 0.339 4.689 4.350 -0.000 0.000 0.281 26 E C -0.025 176.501 176.600 -0.123 0.000 0.995 26 E CA -0.408 55.936 56.400 -0.094 0.000 0.808 26 E CB 1.793 31.463 29.700 -0.049 0.000 1.093 26 E HN 0.308 nan 8.360 nan 0.000 0.394 27 L N 2.813 123.907 121.223 -0.215 0.000 2.410 27 L HA 0.242 4.582 4.340 -0.000 0.000 0.273 27 L C -0.455 176.349 176.870 -0.110 0.000 1.152 27 L CA -0.358 54.362 54.840 -0.200 0.000 0.855 27 L CB 0.191 42.042 42.059 -0.346 0.000 1.129 27 L HN 0.263 nan 8.230 nan 0.000 0.463 28 V N 2.524 122.397 119.914 -0.068 0.000 2.823 28 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 28 V C -0.552 175.529 176.094 -0.021 0.000 1.072 28 V CA -0.609 61.672 62.300 -0.033 0.000 0.937 28 V CB 2.232 34.040 31.823 -0.026 0.000 1.013 28 V HN 0.916 nan 8.190 nan 0.000 0.430 29 C N 3.151 122.449 119.300 -0.004 0.000 3.006 29 C HA 0.528 4.988 4.460 -0.000 0.000 0.359 29 C C 0.584 175.578 174.990 0.008 0.000 1.103 29 C CA -0.406 58.613 59.018 0.002 0.000 1.286 29 C CB 0.176 27.921 27.740 0.008 0.000 1.694 29 C HN 1.218 nan 8.230 nan 0.000 0.511 30 C N 4.621 123.925 119.300 0.006 0.000 4.350 30 C HA -0.133 4.327 4.460 -0.000 0.000 0.302 30 C C 0.944 175.938 174.990 0.008 0.000 1.390 30 C CA 1.502 60.525 59.018 0.008 0.000 2.016 30 C CB -2.942 24.806 27.740 0.013 0.000 1.271 30 C HN 1.540 nan 8.230 nan 0.000 0.760 31 N N -0.724 117.979 118.700 0.004 0.000 2.741 31 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 31 N C -0.127 175.387 175.510 0.006 0.000 1.115 31 N CA 2.141 55.193 53.050 0.003 0.000 0.724 31 N CB -0.477 38.012 38.487 0.004 0.000 1.090 31 N HN 1.018 nan 8.380 nan 0.000 0.558 32 Q N -1.728 118.077 119.800 0.008 0.000 2.435 32 Q HA 0.455 4.795 4.340 -0.000 0.000 0.282 32 Q C -1.710 174.300 176.000 0.016 0.000 1.020 32 Q CA -1.042 54.769 55.803 0.013 0.000 0.820 32 Q CB 1.012 29.761 28.738 0.018 0.000 1.436 32 Q HN -0.022 nan 8.270 nan 0.000 0.395 33 D N 2.505 122.917 120.400 0.020 0.000 2.458 33 D HA 0.122 4.762 4.640 -0.000 0.000 0.243 33 D C 0.057 176.391 176.300 0.057 0.000 1.146 33 D CA 0.676 54.692 54.000 0.027 0.000 0.877 33 D CB 0.523 41.343 40.800 0.034 0.000 1.176 33 D HN 0.444 nan 8.370 nan 0.000 0.461 34 M N 1.498 121.137 119.600 0.066 0.000 2.248 34 M HA 0.014 4.494 4.480 -0.000 0.000 0.337 34 M C 0.811 177.260 176.300 0.249 0.000 1.121 34 M CA 0.306 55.688 55.300 0.136 0.000 1.155 34 M CB 0.597 33.275 32.600 0.130 0.000 1.514 34 M HN 0.098 nan 8.290 nan 0.000 0.452 35 K N 2.755 123.271 120.400 0.194 0.000 2.258 35 K HA 0.288 4.608 4.320 -0.000 0.000 0.284 35 K C -1.078 175.538 176.600 0.026 0.000 1.051 35 K CA -0.720 55.644 56.287 0.128 0.000 0.923 35 K CB 0.801 33.339 32.500 0.063 0.000 1.046 35 K HN 0.519 nan 8.250 nan 0.000 0.474 36 L N 5.442 126.581 121.223 -0.140 0.000 2.418 36 L HA 0.140 4.480 4.340 -0.000 0.000 0.274 36 L C -0.475 176.244 176.870 -0.253 0.000 1.135 36 L CA 0.468 54.976 54.840 -0.554 0.000 0.870 36 L CB 0.533 42.317 42.059 -0.458 0.000 1.154 36 L HN 0.674 nan 8.230 nan 0.000 0.462 37 M N 4.607 124.079 119.600 -0.213 0.000 2.923 37 M HA 0.218 4.698 4.480 -0.000 0.000 0.311 37 M C 0.190 176.511 176.300 0.035 0.000 1.376 37 M CA 0.149 55.434 55.300 -0.026 0.000 1.468 37 M CB -0.673 31.972 32.600 0.074 0.000 1.151 37 M HN 0.584 nan 8.290 nan 0.000 0.517 38 S N 1.950 117.610 115.700 -0.067 0.000 2.549 38 S HA 0.154 4.624 4.470 -0.000 0.000 0.283 38 S C 0.344 174.833 174.600 -0.184 0.000 1.320 38 S CA -0.405 57.733 58.200 -0.104 0.000 1.058 38 S CB 0.477 63.602 63.200 -0.124 0.000 0.882 38 S HN 0.471 nan 8.310 nan 0.000 0.498 39 E N 2.587 122.629 120.200 -0.262 0.000 2.392 39 E HA 0.157 4.507 4.350 -0.000 0.000 0.264 39 E C 0.224 176.535 176.600 -0.482 0.000 1.024 39 E CA -0.209 55.928 56.400 -0.438 0.000 0.903 39 E CB 0.119 29.551 29.700 -0.445 0.000 0.963 39 E HN 0.479 nan 8.360 nan 0.000 0.432 40 N N 1.054 119.254 118.700 -0.835 0.000 2.740 40 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 40 N C 0.200 175.325 175.510 -0.641 0.000 1.062 40 N CA 1.461 53.955 53.050 -0.926 0.000 0.704 40 N CB -1.893 36.432 38.487 -0.271 0.000 0.968 40 N HN 0.702 nan 8.380 nan 0.000 0.547 41 T N -5.602 108.564 114.554 -0.646 0.000 2.969 41 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 41 T C 0.705 175.260 174.700 -0.242 0.000 1.021 41 T CA 0.021 61.924 62.100 -0.329 0.000 1.003 41 T CB 0.500 69.229 68.868 -0.231 0.000 1.040 41 T HN -0.014 nan 8.240 nan 0.000 0.492 42 V N 3.448 123.172 119.914 -0.318 0.000 2.715 42 V HA 0.195 4.315 4.120 -0.000 0.000 0.299 42 V C 0.004 176.161 176.094 0.105 0.000 1.054 42 V CA -0.522 61.739 62.300 -0.065 0.000 1.077 42 V CB 0.791 32.618 31.823 0.007 0.000 0.972 42 V HN 0.403 nan 8.190 nan 0.000 0.484 43 D N 4.404 124.859 120.400 0.093 0.000 2.541 43 D HA 0.457 5.097 4.640 -0.000 0.000 0.231 43 D C 0.221 176.591 176.300 0.116 0.000 1.163 43 D CA 0.499 54.560 54.000 0.102 0.000 1.077 43 D CB 0.419 41.255 40.800 0.061 0.000 1.110 43 D HN 0.712 nan 8.370 nan 0.000 0.499 44 A N 0.366 123.268 122.820 0.136 0.000 2.530 44 A HA 0.785 5.104 4.320 -0.000 0.000 0.288 44 A C -0.651 176.874 177.584 -0.098 0.000 1.172 44 A CA -0.831 51.159 52.037 -0.078 0.000 0.733 44 A CB 1.213 19.971 19.000 -0.403 0.000 1.320 44 A HN 0.289 nan 8.150 nan 0.000 0.419 45 A N 0.484 123.222 122.820 -0.137 0.000 2.444 45 A HA 0.376 4.696 4.320 -0.000 0.000 0.273 45 A C 0.817 178.307 177.584 -0.158 0.000 1.136 45 A CA 0.047 52.028 52.037 -0.093 0.000 0.799 45 A CB -0.257 18.690 19.000 -0.088 0.000 1.081 45 A HN 0.765 nan 8.150 nan 0.000 0.509 46 K N 1.742 122.044 120.400 -0.163 0.000 2.147 46 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 46 K C 1.234 177.722 176.600 -0.185 0.000 1.049 46 K CA 1.836 57.991 56.287 -0.221 0.000 0.936 46 K CB 0.039 32.521 32.500 -0.031 0.000 0.722 46 K HN 0.803 nan 8.250 nan 0.000 0.446 47 E N 0.837 120.959 120.200 -0.130 0.000 2.209 47 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 47 E C 1.220 177.718 176.600 -0.169 0.000 0.993 47 E CA 1.248 57.577 56.400 -0.118 0.000 0.819 47 E CB 0.097 29.742 29.700 -0.091 0.000 0.745 47 E HN 0.210 nan 8.360 nan 0.000 0.477 48 K N -1.367 118.883 120.400 -0.251 0.000 2.355 48 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 48 K C 0.840 177.101 176.600 -0.564 0.000 1.039 48 K CA 0.262 56.329 56.287 -0.366 0.000 1.075 48 K CB 0.447 32.678 32.500 -0.448 0.000 0.870 48 K HN 0.201 nan 8.250 nan 0.000 0.540 49 H N -0.859 117.926 119.070 -0.474 0.000 2.800 49 H HA 0.142 4.698 4.556 0.000 0.000 0.257 49 H C 0.055 175.073 175.328 -0.518 0.000 0.967 49 H CA -0.218 55.383 56.048 -0.745 0.000 1.192 49 H CB 0.745 29.452 29.762 -1.759 0.000 1.441 49 H HN -0.214 nan 8.280 nan 0.000 0.461 50 V N 4.502 124.262 119.914 -0.257 0.000 2.485 50 V HA 0.076 4.196 4.120 -0.000 0.000 0.287 50 V C -2.072 174.021 176.094 -0.002 0.000 1.022 50 V CA -1.452 60.850 62.300 0.004 0.000 1.067 50 V CB 0.652 32.502 31.823 0.045 0.000 0.967 50 V HN 0.115 nan 8.190 nan 0.000 0.479 51 P HA 0.082 nan 4.420 nan 0.000 0.265 51 P C -0.641 176.676 177.300 0.029 0.000 1.193 51 P CA 0.114 63.236 63.100 0.037 0.000 0.765 51 P CB 0.461 32.200 31.700 0.064 0.000 0.823 52 V N 5.729 125.659 119.914 0.027 0.000 2.347 52 V HA 0.301 4.421 4.120 -0.000 0.000 0.280 52 V C 0.414 176.540 176.094 0.053 0.000 1.021 52 V CA -0.386 61.932 62.300 0.029 0.000 0.847 52 V CB 0.842 32.675 31.823 0.018 0.000 0.990 52 V HN 0.389 nan 8.190 nan 0.000 0.444 53 I N 4.636 125.238 120.570 0.054 0.000 2.315 53 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 53 I C 0.255 176.448 176.117 0.125 0.000 1.006 53 I CA -0.052 61.299 61.300 0.085 0.000 1.265 53 I CB 1.129 39.143 38.000 0.023 0.000 1.387 53 I HN 0.673 nan 8.210 nan 0.000 0.475 54 E N 7.675 127.978 120.200 0.171 0.000 2.165 54 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 54 E C -0.891 175.830 176.600 0.201 0.000 0.889 54 E CA -0.884 55.606 56.400 0.150 0.000 0.756 54 E CB 1.476 31.231 29.700 0.092 0.000 1.131 54 E HN 0.435 nan 8.360 nan 0.000 0.411 55 K N 5.987 126.481 120.400 0.157 0.000 2.322 55 K HA 0.258 4.578 4.320 -0.000 0.000 0.283 55 K C -0.041 176.514 176.600 -0.074 0.000 1.042 55 K CA -0.240 56.042 56.287 -0.008 0.000 0.958 55 K CB 0.403 32.897 32.500 -0.010 0.000 0.984 55 K HN 0.565 nan 8.250 nan 0.000 0.473 56 I N -0.681 119.793 120.570 -0.159 0.000 3.206 56 I HA 0.410 4.580 4.170 -0.000 0.000 0.313 56 I C -0.707 175.332 176.117 -0.129 0.000 1.103 56 I CA -1.260 59.983 61.300 -0.094 0.000 0.985 56 I CB 1.652 39.626 38.000 -0.045 0.000 1.240 56 I HN 0.438 nan 8.210 nan 0.000 0.464 57 D N 1.660 122.014 120.400 -0.076 0.000 2.358 57 D HA 0.420 5.060 4.640 -0.000 0.000 0.258 57 D C 1.004 177.265 176.300 -0.064 0.000 1.223 57 D CA 1.678 55.637 54.000 -0.069 0.000 0.886 57 D CB 0.533 41.310 40.800 -0.039 0.000 1.120 57 D HN 1.017 nan 8.370 nan 0.000 0.482 58 G N 2.112 110.866 108.800 -0.077 0.000 2.157 58 G HA2 0.004 3.964 3.960 -0.000 0.000 0.248 58 G HA3 0.004 3.964 3.960 -0.000 0.000 0.248 58 G C 0.646 175.519 174.900 -0.046 0.000 0.979 58 G CA -0.013 45.060 45.100 -0.044 0.000 0.650 58 G HN 1.193 nan 8.290 nan 0.000 0.529 59 G N -1.630 107.080 108.800 -0.151 0.000 2.452 59 G HA2 0.595 4.555 3.960 -0.000 0.000 0.224 59 G HA3 0.595 4.555 3.960 -0.000 0.000 0.224 59 G C -1.520 173.139 174.900 -0.402 0.000 1.208 59 G CA -0.078 44.937 45.100 -0.142 0.000 0.946 59 G HN 0.840 nan 8.290 nan 0.000 0.481 60 Y N -0.041 120.343 120.300 0.141 0.000 2.534 60 Y HA 0.715 5.265 4.550 0.000 0.000 0.345 60 Y C 0.042 176.039 175.900 0.161 0.000 1.031 60 Y CA -0.805 57.379 58.100 0.139 0.000 1.022 60 Y CB 2.719 41.268 38.460 0.148 0.000 1.292 60 Y HN 0.532 nan 8.280 nan 0.000 0.459 61 K N 2.063 122.625 120.400 0.271 0.000 2.274 61 K HA 0.772 5.092 4.320 -0.000 0.000 0.262 61 K C -1.873 174.840 176.600 0.189 0.000 0.961 61 K CA -0.585 55.801 56.287 0.166 0.000 0.833 61 K CB 1.305 33.856 32.500 0.085 0.000 1.102 61 K HN 0.533 nan 8.250 nan 0.000 0.436 62 V N 2.954 122.977 119.914 0.182 0.000 2.495 62 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 62 V C -0.737 175.417 176.094 0.099 0.000 1.031 62 V CA -0.927 61.475 62.300 0.170 0.000 0.871 62 V CB 1.600 33.584 31.823 0.267 0.000 0.988 62 V HN 0.618 nan 8.190 nan 0.000 0.432 63 K N 2.876 123.317 120.400 0.067 0.000 2.316 63 K HA 0.766 5.086 4.320 -0.000 0.000 0.251 63 K C -0.877 175.730 176.600 0.011 0.000 0.934 63 K CA -0.726 55.580 56.287 0.032 0.000 0.802 63 K CB 2.480 34.992 32.500 0.020 0.000 1.171 63 K HN 0.460 nan 8.250 nan 0.000 0.426 64 V N 1.956 121.862 119.914 -0.014 0.000 2.340 64 V HA 0.639 4.759 4.120 -0.000 0.000 0.277 64 V C 0.568 176.617 176.094 -0.075 0.000 1.017 64 V CA -0.179 62.085 62.300 -0.059 0.000 0.820 64 V CB 0.960 32.729 31.823 -0.091 0.000 1.028 64 V HN 1.050 nan 8.190 nan 0.000 0.436 65 G N 2.621 111.364 108.800 -0.095 0.000 3.377 65 G HA2 0.564 4.524 3.960 -0.000 0.000 0.182 65 G HA3 0.564 4.524 3.960 -0.000 0.000 0.182 65 G C 1.105 175.968 174.900 -0.063 0.000 1.166 65 G CA 0.424 45.471 45.100 -0.087 0.000 0.771 65 G HN 0.629 nan 8.290 nan 0.000 0.701 66 A N -1.085 121.696 122.820 -0.065 0.000 1.940 66 A HA 0.325 4.645 4.320 -0.000 0.000 0.219 66 A C 0.819 178.371 177.584 -0.053 0.000 1.176 66 A CA 1.379 53.388 52.037 -0.047 0.000 0.631 66 A CB -0.486 18.487 19.000 -0.045 0.000 0.814 66 A HN 0.585 nan 8.150 nan 0.000 0.446 67 V N -0.113 119.755 119.914 -0.077 0.000 2.448 67 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 67 V C 0.483 176.521 176.094 -0.093 0.000 1.025 67 V CA -0.839 61.413 62.300 -0.081 0.000 0.859 67 V CB 1.053 32.819 31.823 -0.096 0.000 0.988 67 V HN 0.513 nan 8.190 nan 0.000 0.431 68 A N 4.112 126.889 122.820 -0.072 0.000 2.566 68 A HA 0.107 4.427 4.320 -0.000 0.000 0.245 68 A C 0.331 177.860 177.584 -0.093 0.000 1.056 68 A CA 0.278 52.278 52.037 -0.062 0.000 0.757 68 A CB -0.382 18.591 19.000 -0.044 0.000 0.979 68 A HN 0.937 nan 8.150 nan 0.000 0.508 69 H N 3.304 122.256 119.070 -0.197 0.000 2.629 69 H HA 0.288 4.844 4.556 -0.000 0.000 0.357 69 H C -2.360 172.837 175.328 -0.218 0.000 1.121 69 H CA -1.495 54.386 56.048 -0.279 0.000 1.406 69 H CB 0.757 30.298 29.762 -0.368 0.000 1.456 69 H HN 0.367 nan 8.280 nan 0.000 0.579 70 P HA 0.012 nan 4.420 nan 0.000 0.269 70 P C -0.085 177.223 177.300 0.014 0.000 1.217 70 P CA 0.089 63.032 63.100 -0.263 0.000 0.783 70 P CB 0.524 31.970 31.700 -0.423 0.000 0.898 71 M N 0.915 120.538 119.600 0.039 0.000 3.287 71 M HA 0.220 4.700 4.480 -0.000 0.000 0.336 71 M C -0.349 175.986 176.300 0.059 0.000 1.573 71 M CA -0.226 55.145 55.300 0.118 0.000 0.609 71 M CB 0.240 32.891 32.600 0.084 0.000 1.421 71 M HN 0.269 nan 8.290 nan 0.000 0.476 72 E N 0.591 120.847 120.200 0.093 0.000 2.280 72 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 72 E C 1.235 177.859 176.600 0.039 0.000 1.088 72 E CA 0.173 56.611 56.400 0.063 0.000 0.915 72 E CB 0.774 30.538 29.700 0.107 0.000 1.141 72 E HN 0.469 nan 8.360 nan 0.000 0.433 73 E N 1.175 121.372 120.200 -0.004 0.000 2.085 73 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 73 E C 1.848 178.512 176.600 0.106 0.000 0.994 73 E CA 2.523 58.899 56.400 -0.039 0.000 0.801 73 E CB -0.777 28.915 29.700 -0.012 0.000 0.743 73 E HN 0.461 nan 8.360 nan 0.000 0.453 74 K N -0.334 120.168 120.400 0.170 0.000 2.374 74 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 74 K C 0.566 177.365 176.600 0.332 0.000 1.023 74 K CA 0.663 57.080 56.287 0.217 0.000 1.103 74 K CB -0.117 32.460 32.500 0.129 0.000 0.848 74 K HN 0.757 nan 8.250 nan 0.000 0.528 75 H N -0.649 118.589 119.070 0.281 0.000 3.275 75 H HA 0.448 5.004 4.556 -0.000 0.000 0.326 75 H C -1.879 173.711 175.328 0.436 0.000 1.096 75 H CA -0.950 55.269 56.048 0.285 0.000 1.579 75 H CB 0.679 30.547 29.762 0.177 0.000 1.834 75 H HN 0.332 nan 8.280 nan 0.000 0.510 76 Y N 2.714 123.132 120.300 0.196 0.000 2.689 76 Y HA 0.425 4.975 4.550 -0.000 0.000 0.333 76 Y C -1.874 174.019 175.900 -0.013 0.000 1.208 76 Y CA -1.740 56.408 58.100 0.080 0.000 1.055 76 Y CB 0.641 39.147 38.460 0.076 0.000 1.304 76 Y HN 0.196 nan 8.280 nan 0.000 0.455 77 I N 3.321 123.815 120.570 -0.126 0.000 2.379 77 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 77 I C 0.872 176.897 176.117 -0.153 0.000 1.063 77 I CA 0.174 61.303 61.300 -0.285 0.000 1.351 77 I CB 1.062 38.926 38.000 -0.226 0.000 1.410 77 I HN 0.877 nan 8.210 nan 0.000 0.505 78 Q N 5.173 124.781 119.800 -0.319 0.000 2.172 78 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 78 Q C -0.517 175.718 176.000 0.391 0.000 0.964 78 Q CA 1.307 57.107 55.803 -0.005 0.000 0.855 78 Q CB 0.258 28.986 28.738 -0.017 0.000 0.918 78 Q HN 0.788 nan 8.270 nan 0.000 0.444 79 W N -1.446 119.950 121.300 0.161 0.000 3.161 79 W HA 0.611 5.271 4.660 -0.000 0.000 0.314 79 W C -2.061 174.503 176.519 0.076 0.000 1.245 79 W CA -0.963 56.422 57.345 0.066 0.000 1.191 79 W CB 0.393 29.757 29.460 -0.159 0.000 1.392 79 W HN -0.298 nan 8.180 nan 0.000 0.568 80 I N 2.123 122.908 120.570 0.358 0.000 2.498 80 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 80 I C -0.587 175.787 176.117 0.427 0.000 1.032 80 I CA -0.970 60.534 61.300 0.340 0.000 1.073 80 I CB 2.129 40.314 38.000 0.308 0.000 1.251 80 I HN 0.627 nan 8.210 nan 0.000 0.426 81 E N 5.948 126.330 120.200 0.304 0.000 2.266 81 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 81 E C -1.960 174.532 176.600 -0.180 0.000 0.879 81 E CA -0.839 55.614 56.400 0.088 0.000 0.762 81 E CB 2.708 32.501 29.700 0.155 0.000 1.199 81 E HN 0.415 nan 8.360 nan 0.000 0.422 82 L N 5.330 126.229 121.223 -0.541 0.000 2.325 82 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 82 L C -1.622 174.997 176.870 -0.418 0.000 1.004 82 L CA -0.428 54.042 54.840 -0.616 0.000 0.823 82 L CB 1.273 42.640 42.059 -1.154 0.000 1.236 82 L HN 0.562 nan 8.230 nan 0.000 0.415 83 L N 5.331 126.379 121.223 -0.292 0.000 2.307 83 L HA 0.895 5.235 4.340 -0.000 0.000 0.284 83 L C -0.271 176.453 176.870 -0.243 0.000 1.023 83 L CA -0.638 54.066 54.840 -0.227 0.000 0.810 83 L CB 1.659 43.635 42.059 -0.138 0.000 1.231 83 L HN 0.770 nan 8.230 nan 0.000 0.423 84 A N 2.405 125.081 122.820 -0.240 0.000 2.497 84 A HA 0.571 4.891 4.320 -0.000 0.000 0.280 84 A C -0.439 177.057 177.584 -0.146 0.000 1.065 84 A CA -0.512 51.406 52.037 -0.198 0.000 0.781 84 A CB 0.801 19.663 19.000 -0.231 0.000 1.289 84 A HN 0.824 nan 8.150 nan 0.000 0.415 85 D N 1.090 121.431 120.400 -0.098 0.000 3.845 85 D HA -0.189 4.451 4.640 -0.000 0.000 0.144 85 D C -0.050 176.212 176.300 -0.063 0.000 0.889 85 D CA 1.812 55.772 54.000 -0.066 0.000 1.096 85 D CB -0.404 40.364 40.800 -0.054 0.000 0.515 85 D HN 0.598 nan 8.370 nan 0.000 0.525 86 D N 1.822 122.193 120.400 -0.049 0.000 2.395 86 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 86 D C -0.182 176.098 176.300 -0.034 0.000 1.146 86 D CA 0.304 54.285 54.000 -0.032 0.000 0.830 86 D CB 0.071 40.864 40.800 -0.012 0.000 0.958 86 D HN 0.133 nan 8.370 nan 0.000 0.501 87 K N -0.358 119.989 120.400 -0.088 0.000 2.207 87 K HA 0.545 4.865 4.320 -0.000 0.000 0.255 87 K C -0.823 175.685 176.600 -0.153 0.000 0.941 87 K CA -0.557 55.657 56.287 -0.121 0.000 0.825 87 K CB 2.330 34.634 32.500 -0.326 0.000 1.119 87 K HN -0.120 nan 8.250 nan 0.000 0.430 88 C N 3.461 122.753 119.300 -0.014 0.000 2.654 88 C HA 0.339 4.799 4.460 -0.000 0.000 0.315 88 C C -1.206 173.906 174.990 0.205 0.000 1.054 88 C CA -1.147 57.871 59.018 -0.001 0.000 1.419 88 C CB -0.691 27.051 27.740 0.003 0.000 1.889 88 C HN 0.632 nan 8.230 nan 0.000 0.447 89 Y N 1.617 121.826 120.300 -0.152 0.000 2.326 89 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 89 Y C 0.879 176.723 175.900 -0.093 0.000 1.023 89 Y CA -0.569 57.473 58.100 -0.097 0.000 1.143 89 Y CB 1.271 39.677 38.460 -0.090 0.000 1.183 89 Y HN 0.472 nan 8.280 nan 0.000 0.485 90 T N 3.724 118.357 114.554 0.131 0.000 2.829 90 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 90 T C -0.732 173.997 174.700 0.047 0.000 0.999 90 T CA -0.827 61.270 62.100 -0.006 0.000 0.983 90 T CB 1.630 70.278 68.868 -0.366 0.000 0.968 90 T HN 0.390 nan 8.240 nan 0.000 0.446 91 Q N 2.532 122.394 119.800 0.104 0.000 2.339 91 Q HA 0.518 4.858 4.340 -0.000 0.000 0.268 91 Q C -1.717 174.314 176.000 0.052 0.000 1.027 91 Q CA -0.505 55.355 55.803 0.095 0.000 0.759 91 Q CB 0.255 29.055 28.738 0.103 0.000 1.244 91 Q HN 0.503 nan 8.270 nan 0.000 0.464 92 F N 3.392 123.474 119.950 0.220 0.000 2.399 92 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 92 F C 0.092 176.023 175.800 0.218 0.000 1.106 92 F CA -0.203 57.955 58.000 0.263 0.000 1.196 92 F CB 0.652 39.767 39.000 0.192 0.000 1.163 92 F HN 0.429 nan 8.300 nan 0.000 0.547 93 L N 2.270 123.765 121.223 0.452 0.000 2.286 93 L HA 0.638 4.978 4.340 -0.000 0.000 0.265 93 L C -0.668 176.405 176.870 0.338 0.000 1.012 93 L CA -1.173 53.858 54.840 0.319 0.000 0.818 93 L CB 2.206 44.424 42.059 0.266 0.000 1.337 93 L HN 0.500 nan 8.230 nan 0.000 0.438 94 K N 0.319 120.839 120.400 0.200 0.000 2.443 94 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 94 K C -2.685 173.873 176.600 -0.070 0.000 0.972 94 K CA -1.863 54.458 56.287 0.055 0.000 0.833 94 K CB 1.971 34.484 32.500 0.022 0.000 1.317 94 K HN 0.171 nan 8.250 nan 0.000 0.441 95 P HA -0.007 nan 4.420 nan 0.000 0.268 95 P C 0.489 177.728 177.300 -0.102 0.000 1.205 95 P CA 0.954 63.890 63.100 -0.274 0.000 0.771 95 P CB 0.575 32.039 31.700 -0.393 0.000 0.858 96 G N 1.282 110.056 108.800 -0.044 0.000 2.254 96 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.225 96 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.225 96 G C 0.113 175.012 174.900 -0.001 0.000 1.003 96 G CA -0.344 44.743 45.100 -0.022 0.000 0.622 96 G HN 0.563 nan 8.290 nan 0.000 0.507 97 Q N 0.517 120.326 119.800 0.014 0.000 2.256 97 Q HA 0.690 5.030 4.340 -0.000 0.000 0.232 97 Q C 0.492 176.512 176.000 0.033 0.000 0.965 97 Q CA -0.132 55.687 55.803 0.027 0.000 0.908 97 Q CB 1.331 30.097 28.738 0.047 0.000 1.209 97 Q HN 0.739 nan 8.270 nan 0.000 0.489 98 A N 2.324 125.160 122.820 0.025 0.000 2.388 98 A HA 0.270 4.590 4.320 -0.000 0.000 0.257 98 A C -1.988 175.615 177.584 0.032 0.000 1.095 98 A CA -1.252 50.797 52.037 0.021 0.000 0.791 98 A CB -0.188 18.818 19.000 0.010 0.000 1.029 98 A HN 0.479 nan 8.150 nan 0.000 0.489 99 P HA 0.132 nan 4.420 nan 0.000 0.230 99 P C -0.790 176.522 177.300 0.020 0.000 1.791 99 P CA 0.337 63.454 63.100 0.028 0.000 1.020 99 P CB -0.604 31.107 31.700 0.018 0.000 1.977 100 E N 0.577 120.791 120.200 0.025 0.000 2.430 100 E HA 0.812 5.162 4.350 -0.000 0.000 0.279 100 E C -1.848 174.748 176.600 -0.006 0.000 1.003 100 E CA -1.412 54.999 56.400 0.019 0.000 0.801 100 E CB 1.823 31.528 29.700 0.008 0.000 1.313 100 E HN 0.047 nan 8.360 nan 0.000 0.459 101 A N 0.766 123.562 122.820 -0.040 0.000 2.594 101 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 101 A C -1.525 175.866 177.584 -0.321 0.000 1.071 101 A CA -0.699 51.208 52.037 -0.217 0.000 0.685 101 A CB 2.008 20.843 19.000 -0.274 0.000 1.285 101 A HN 0.331 nan 8.150 nan 0.000 0.405 102 V N 1.275 120.908 119.914 -0.469 0.000 2.495 102 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 102 V C -1.396 174.408 176.094 -0.483 0.000 1.031 102 V CA -0.257 61.859 62.300 -0.307 0.000 0.871 102 V CB 1.201 32.949 31.823 -0.125 0.000 0.988 102 V HN 0.674 nan 8.190 nan 0.000 0.432 103 F N 4.450 124.491 119.950 0.152 0.000 2.460 103 F HA 0.552 5.079 4.527 -0.000 0.000 0.341 103 F C -0.035 175.879 175.800 0.189 0.000 1.130 103 F CA -0.644 57.479 58.000 0.205 0.000 0.962 103 F CB 1.538 40.691 39.000 0.255 0.000 1.171 103 F HN 0.180 nan 8.300 nan 0.000 0.436 104 L N 5.714 127.131 121.223 0.323 0.000 2.283 104 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 104 L C -0.351 176.690 176.870 0.284 0.000 1.073 104 L CA -0.124 54.847 54.840 0.219 0.000 0.822 104 L CB 0.759 42.901 42.059 0.138 0.000 1.186 104 L HN 0.650 nan 8.230 nan 0.000 0.436 105 I N 1.559 122.259 120.570 0.217 0.000 2.842 105 I HA 0.349 4.519 4.170 -0.000 0.000 0.297 105 I C -0.422 175.762 176.117 0.111 0.000 1.380 105 I CA -0.333 61.075 61.300 0.182 0.000 1.018 105 I CB 2.283 40.366 38.000 0.139 0.000 1.311 105 I HN 0.561 nan 8.210 nan 0.000 0.439 106 E N 5.367 125.615 120.200 0.081 0.000 2.028 106 E HA 0.766 5.116 4.350 -0.000 0.000 0.266 106 E C -0.890 175.747 176.600 0.062 0.000 0.962 106 E CA 0.005 56.439 56.400 0.057 0.000 0.784 106 E CB 1.374 31.099 29.700 0.042 0.000 1.114 106 E HN 0.964 nan 8.360 nan 0.000 0.414 107 A N 0.706 123.595 122.820 0.114 0.000 2.513 107 A HA 0.757 5.077 4.320 -0.000 0.000 0.296 107 A C 0.792 178.493 177.584 0.194 0.000 1.052 107 A CA 0.183 52.286 52.037 0.110 0.000 0.714 107 A CB 1.099 20.135 19.000 0.060 0.000 1.279 107 A HN 1.316 nan 8.150 nan 0.000 0.397 108 A N 1.653 124.541 122.820 0.114 0.000 1.903 108 A HA 0.520 4.840 4.320 -0.000 0.000 0.213 108 A C 1.412 179.062 177.584 0.109 0.000 1.185 108 A CA 1.943 54.057 52.037 0.129 0.000 0.628 108 A CB -0.297 18.742 19.000 0.065 0.000 0.830 108 A HN 1.817 nan 8.150 nan 0.000 0.446 109 K N 0.439 120.854 120.400 0.024 0.000 2.307 109 K HA 0.651 4.971 4.320 -0.000 0.000 0.263 109 K C -0.577 175.948 176.600 -0.124 0.000 0.973 109 K CA -0.091 56.170 56.287 -0.043 0.000 0.846 109 K CB 0.624 33.103 32.500 -0.035 0.000 1.100 109 K HN 1.286 nan 8.250 nan 0.000 0.438 110 V N -1.780 117.998 119.914 -0.228 0.000 3.078 110 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 110 V C -0.732 175.212 176.094 -0.251 0.000 1.138 110 V CA -0.951 61.165 62.300 -0.307 0.000 1.007 110 V CB 1.887 33.365 31.823 -0.575 0.000 1.045 110 V HN 0.469 nan 8.190 nan 0.000 0.432 111 V N 1.929 121.712 119.914 -0.219 0.000 2.487 111 V HA 0.881 5.001 4.120 -0.000 0.000 0.298 111 V C 0.402 176.401 176.094 -0.158 0.000 1.028 111 V CA 0.091 62.298 62.300 -0.156 0.000 0.860 111 V CB 1.474 33.228 31.823 -0.116 0.000 0.991 111 V HN 1.455 nan 8.190 nan 0.000 0.427 112 A N 6.060 128.814 122.820 -0.109 0.000 2.317 112 A HA 0.915 5.235 4.320 -0.000 0.000 0.327 112 A C -0.232 177.355 177.584 0.004 0.000 1.178 112 A CA -0.707 51.293 52.037 -0.062 0.000 0.817 112 A CB 1.036 20.024 19.000 -0.019 0.000 1.189 112 A HN 0.820 nan 8.150 nan 0.000 0.489 113 R N 0.428 120.965 120.500 0.062 0.000 2.807 113 R HA 0.792 5.132 4.340 -0.000 0.000 0.276 113 R C -0.844 175.582 176.300 0.210 0.000 0.979 113 R CA -0.617 55.561 56.100 0.130 0.000 0.928 113 R CB 2.546 32.953 30.300 0.179 0.000 1.191 113 R HN 0.894 nan 8.270 nan 0.000 0.471 114 A N 1.492 124.447 122.820 0.224 0.000 2.539 114 A HA 0.592 4.912 4.320 -0.000 0.000 0.296 114 A C -2.092 175.556 177.584 0.106 0.000 1.073 114 A CA -0.572 51.532 52.037 0.111 0.000 0.700 114 A CB 1.689 20.721 19.000 0.053 0.000 1.296 114 A HN 0.715 nan 8.150 nan 0.000 0.405 115 Y N 0.820 120.850 120.300 -0.449 0.000 2.346 115 Y HA 0.512 5.062 4.550 -0.000 0.000 0.332 115 Y C -0.382 175.219 175.900 -0.498 0.000 0.985 115 Y CA -0.736 57.031 58.100 -0.555 0.000 1.112 115 Y CB 1.598 39.230 38.460 -1.379 0.000 1.170 115 Y HN 0.992 nan 8.280 nan 0.000 0.447 116 C N 7.986 126.890 119.300 -0.660 0.000 2.330 116 C HA 0.253 4.713 4.460 -0.000 0.000 0.344 116 C C 1.450 176.121 174.990 -0.532 0.000 1.273 116 C CA -0.297 58.469 59.018 -0.420 0.000 1.879 116 C CB -0.348 27.394 27.740 0.004 0.000 2.376 116 C HN 1.055 nan 8.230 nan 0.000 0.534 117 N N 4.911 123.442 118.700 -0.283 0.000 2.272 117 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 117 N C 1.093 176.544 175.510 -0.098 0.000 1.014 117 N CA 1.810 54.799 53.050 -0.101 0.000 0.870 117 N CB -0.062 38.368 38.487 -0.095 0.000 0.975 117 N HN 0.721 nan 8.380 nan 0.000 0.433 118 I N 0.329 120.821 120.570 -0.130 0.000 2.729 118 I HA -0.013 4.157 4.170 -0.000 0.000 0.256 118 I C 0.945 176.806 176.117 -0.427 0.000 1.115 118 I CA 0.715 61.824 61.300 -0.318 0.000 1.446 118 I CB -1.112 36.531 38.000 -0.594 0.000 1.176 118 I HN 0.118 nan 8.210 nan 0.000 0.446 119 H N 0.802 119.858 119.070 -0.024 0.000 2.517 119 H HA 0.447 5.003 4.556 -0.000 0.000 0.282 119 H C 1.192 176.502 175.328 -0.031 0.000 1.023 119 H CA 0.506 56.527 56.048 -0.046 0.000 1.169 119 H CB 0.037 29.678 29.762 -0.203 0.000 1.454 119 H HN 0.409 nan 8.280 nan 0.000 0.556 120 G N 0.271 108.912 108.800 -0.265 0.000 2.584 120 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.229 120 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.229 120 G C -0.725 173.923 174.900 -0.419 0.000 1.320 120 G CA -0.481 44.351 45.100 -0.446 0.000 0.891 120 G HN 0.571 nan 8.290 nan 0.000 0.573 121 H N -0.573 118.301 119.070 -0.327 0.000 2.527 121 H HA 0.518 5.074 4.556 -0.000 0.000 0.321 121 H C -0.638 174.381 175.328 -0.514 0.000 1.087 121 H CA -0.561 55.400 56.048 -0.146 0.000 1.337 121 H CB 0.582 30.352 29.762 0.014 0.000 1.440 121 H HN 0.472 nan 8.280 nan 0.000 0.490 122 W N 3.923 125.223 121.300 0.000 0.000 3.033 122 W HA 0.340 5.000 4.660 0.000 0.000 0.336 122 W C -1.047 175.395 176.519 -0.128 0.000 1.173 122 W CA -0.786 56.509 57.345 -0.083 0.000 1.185 122 W CB 1.519 30.968 29.460 -0.018 0.000 1.425 122 W HN 0.533 nan 8.180 nan 0.000 0.536 123 K N 0.815 121.271 120.400 0.092 0.000 2.536 123 K HA 0.992 5.312 4.320 -0.000 0.000 0.269 123 K C -1.401 175.225 176.600 0.043 0.000 0.965 123 K CA -1.073 55.222 56.287 0.015 0.000 0.860 123 K CB 2.276 34.712 32.500 -0.107 0.000 1.423 123 K HN 0.555 nan 8.250 nan 0.000 0.438 124 A N 0.968 123.796 122.820 0.013 0.000 2.594 124 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 124 A C -1.735 175.829 177.584 -0.033 0.000 1.105 124 A CA -0.707 51.333 52.037 0.006 0.000 0.694 124 A CB 1.699 20.712 19.000 0.022 0.000 1.291 124 A HN 0.947 nan 8.150 nan 0.000 0.410 125 E N 0.473 120.650 120.200 -0.038 0.000 2.408 125 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 125 E C -1.138 175.429 176.600 -0.055 0.000 0.935 125 E CA -0.978 55.382 56.400 -0.066 0.000 0.775 125 E CB 1.548 31.210 29.700 -0.063 0.000 1.277 125 E HN 0.684 nan 8.360 nan 0.000 0.455 126 N N 0.000 118.654 118.700 -0.076 0.000 1.763 126 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 126 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 126 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667