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 155c_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEGDAAKGEK EFNKCKACHM IQAPDGTDIK GGKTGPNLYG VVGRKIASEE DATA SEQUENCE GFKYGEGILE VAEKNPDLTW TEANLIEYVT DPKPLVKKMT DDKGAKTKMT DATA SEQUENCE FKMGKNQADV VAFLAQDDPD A????????? ???? 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.517 175.510 0.011 0.000 1.280 1 N CA 0.000 53.058 53.050 0.013 0.000 0.885 1 N CB 0.000 38.494 38.487 0.011 0.000 1.341 2 E N 1.642 121.848 120.200 0.009 0.000 2.442 2 E HA 0.006 4.358 4.350 0.003 0.000 0.210 2 E C 0.672 177.278 176.600 0.009 0.000 1.239 2 E CA 0.878 57.282 56.400 0.008 0.000 0.976 2 E CB -1.671 28.033 29.700 0.006 0.000 0.947 2 E HN 0.521 nan 8.360 nan 0.000 0.590 3 G N 1.817 110.624 108.800 0.012 0.000 2.761 3 G HA2 -0.259 3.703 3.960 0.003 0.000 0.344 3 G HA3 -0.259 3.703 3.960 0.003 0.000 0.344 3 G C -0.121 174.788 174.900 0.015 0.000 0.127 3 G CA 0.639 45.748 45.100 0.016 0.000 1.225 3 G HN 0.306 nan 8.290 nan 0.000 0.515 4 D N 1.714 122.122 120.400 0.013 0.000 2.311 4 D HA 0.711 5.353 4.640 0.003 0.000 0.284 4 D C 1.504 177.816 176.300 0.019 0.000 1.182 4 D CA 0.723 54.728 54.000 0.007 0.000 1.111 4 D CB 0.958 41.755 40.800 -0.004 0.000 1.176 4 D HN 0.941 nan 8.370 nan 0.000 0.539 5 A N -1.341 121.477 122.820 -0.004 0.000 2.557 5 A HA 0.262 4.584 4.320 0.003 0.000 0.183 5 A C 1.526 179.027 177.584 -0.139 0.000 1.851 5 A CA 1.118 53.157 52.037 0.002 0.000 1.521 5 A CB -1.301 17.765 19.000 0.109 0.000 1.343 5 A HN 0.432 nan 8.150 nan 0.000 0.335 6 A N 1.100 123.869 122.820 -0.084 0.000 1.884 6 A HA -0.192 4.130 4.320 0.003 0.000 0.219 6 A C 1.942 179.454 177.584 -0.120 0.000 1.197 6 A CA 2.192 54.169 52.037 -0.101 0.000 0.637 6 A CB -0.591 18.378 19.000 -0.051 0.000 0.827 6 A HN 0.485 nan 8.150 nan 0.000 0.450 7 K N -0.992 119.362 120.400 -0.076 0.000 2.167 7 K HA -0.032 4.290 4.320 0.003 0.000 0.203 7 K C 2.160 178.716 176.600 -0.074 0.000 1.052 7 K CA 0.988 57.241 56.287 -0.057 0.000 0.956 7 K CB -0.595 31.890 32.500 -0.024 0.000 0.735 7 K HN 0.459 nan 8.250 nan 0.000 0.451 8 G N 2.877 111.624 108.800 -0.088 0.000 2.440 8 G HA2 -0.317 3.645 3.960 0.003 0.000 0.218 8 G HA3 -0.317 3.645 3.960 0.003 0.000 0.218 8 G C 1.547 176.315 174.900 -0.219 0.000 1.154 8 G CA 1.275 46.331 45.100 -0.073 0.000 0.767 8 G HN 0.597 nan 8.290 nan 0.000 0.552 9 E N 0.274 120.107 120.200 -0.611 0.000 2.076 9 E HA 0.021 4.373 4.350 0.003 0.000 0.190 9 E C 2.255 178.714 176.600 -0.234 0.000 0.979 9 E CA 0.975 56.847 56.400 -0.879 0.000 0.807 9 E CB -0.282 28.635 29.700 -1.305 0.000 0.761 9 E HN 0.336 nan 8.360 nan 0.000 0.454 10 K N 0.705 120.996 120.400 -0.181 0.000 2.034 10 K HA -0.256 4.066 4.320 0.003 0.000 0.214 10 K C 2.155 178.753 176.600 -0.003 0.000 1.051 10 K CA 2.154 58.400 56.287 -0.070 0.000 0.931 10 K CB -0.070 32.396 32.500 -0.056 0.000 0.715 10 K HN 0.101 nan 8.250 nan 0.000 0.446 11 E N -0.282 119.930 120.200 0.020 0.000 2.204 11 E HA -0.121 4.231 4.350 0.003 0.000 0.194 11 E C 1.470 178.168 176.600 0.163 0.000 0.989 11 E CA 0.675 57.126 56.400 0.086 0.000 0.824 11 E CB -0.155 29.604 29.700 0.099 0.000 0.756 11 E HN 0.334 nan 8.360 nan 0.000 0.477 12 F N 1.162 121.105 119.950 -0.012 0.000 2.257 12 F HA -0.326 4.202 4.527 0.002 0.000 0.302 12 F C 1.405 177.204 175.800 -0.002 0.000 1.056 12 F CA 0.557 58.574 58.000 0.028 0.000 1.353 12 F CB 0.076 39.133 39.000 0.095 0.000 1.064 12 F HN 0.107 nan 8.300 nan 0.000 0.520 13 N N 0.864 119.581 118.700 0.028 0.000 2.513 13 N HA -0.182 4.560 4.740 0.003 0.000 0.187 13 N C 1.259 176.732 175.510 -0.062 0.000 1.056 13 N CA 1.101 54.113 53.050 -0.064 0.000 0.907 13 N CB -0.246 38.232 38.487 -0.015 0.000 0.954 13 N HN 0.457 nan 8.380 nan 0.000 0.445 14 K N -0.794 119.601 120.400 -0.009 0.000 2.361 14 K HA 0.156 4.478 4.320 0.003 0.000 0.194 14 K C 1.289 177.641 176.600 -0.413 0.000 1.032 14 K CA 0.118 56.405 56.287 -0.000 0.000 1.048 14 K CB 0.520 33.196 32.500 0.293 0.000 0.842 14 K HN 0.196 nan 8.250 nan 0.000 0.526 15 C N -0.457 118.652 119.300 -0.318 0.000 2.426 15 C HA 0.194 4.656 4.460 0.003 0.000 0.318 15 C C 1.929 176.708 174.990 -0.351 0.000 1.451 15 C CA -0.486 58.361 59.018 -0.286 0.000 2.090 15 C CB -0.375 27.489 27.740 0.206 0.000 2.151 15 C HN 0.344 nan 8.230 nan 0.000 0.608 16 K N 1.604 121.631 120.400 -0.621 0.000 2.195 16 K HA -0.377 3.945 4.320 0.003 0.000 0.216 16 K C 2.023 178.463 176.600 -0.266 0.000 1.039 16 K CA 2.344 58.315 56.287 -0.527 0.000 0.940 16 K CB -0.520 31.718 32.500 -0.437 0.000 0.778 16 K HN 0.571 nan 8.250 nan 0.000 0.475 17 A N 0.090 122.783 122.820 -0.212 0.000 1.940 17 A HA -0.208 4.114 4.320 0.003 0.000 0.219 17 A C 2.358 179.868 177.584 -0.123 0.000 1.176 17 A CA 1.891 53.846 52.037 -0.137 0.000 0.631 17 A CB -0.564 18.370 19.000 -0.109 0.000 0.814 17 A HN 0.539 nan 8.150 nan 0.000 0.446 18 C N -2.178 117.027 119.300 -0.159 0.000 2.518 18 C HA 0.245 4.707 4.460 0.003 0.000 0.283 18 C C 0.938 175.795 174.990 -0.221 0.000 1.351 18 C CA -0.239 58.656 59.018 -0.205 0.000 1.745 18 C CB -0.754 26.814 27.740 -0.287 0.000 2.107 18 C HN 0.570 nan 8.230 nan 0.000 0.502 19 H N 0.077 119.080 119.070 -0.111 0.000 2.466 19 H HA 0.500 5.057 4.556 0.003 0.000 0.338 19 H C -0.259 175.030 175.328 -0.066 0.000 1.091 19 H CA -0.265 55.741 56.048 -0.070 0.000 1.207 19 H CB 1.272 31.029 29.762 -0.009 0.000 1.466 19 H HN 0.299 nan 8.280 nan 0.000 0.493 20 M N 3.510 123.182 119.600 0.120 0.000 2.197 20 M HA 0.188 4.670 4.480 0.003 0.000 0.305 20 M C -0.107 176.299 176.300 0.176 0.000 1.162 20 M CA 0.188 55.540 55.300 0.087 0.000 1.099 20 M CB 0.645 33.273 32.600 0.046 0.000 1.430 20 M HN 0.603 nan 8.290 nan 0.000 0.481 21 I N -0.365 120.304 120.570 0.165 0.000 3.623 21 I HA 0.169 4.341 4.170 0.003 0.000 0.253 21 I C 0.409 176.579 176.117 0.089 0.000 1.144 21 I CA 0.531 61.966 61.300 0.225 0.000 1.461 21 I CB 0.022 38.221 38.000 0.333 0.000 1.575 21 I HN 0.896 nan 8.210 nan 0.000 0.445 22 Q N 0.789 120.602 119.800 0.022 0.000 1.455 22 Q HA -0.244 4.098 4.340 0.003 0.000 0.185 22 Q C -0.646 175.107 176.000 -0.412 0.000 1.218 22 Q CA 1.009 56.743 55.803 -0.115 0.000 0.213 22 Q CB -0.022 28.656 28.738 -0.099 0.000 5.065 22 Q HN 0.643 nan 8.270 nan 0.000 0.333 23 A N 0.345 122.873 122.820 -0.488 0.000 2.504 23 A HA 0.666 4.988 4.320 0.003 0.000 0.285 23 A C -2.294 175.009 177.584 -0.469 0.000 1.261 23 A CA -0.398 51.103 52.037 -0.893 0.000 0.741 23 A CB 0.880 19.593 19.000 -0.479 0.000 1.327 23 A HN 0.597 nan 8.150 nan 0.000 0.441 24 P HA -0.110 nan 4.420 nan 0.000 0.234 24 P C -0.092 177.137 177.300 -0.118 0.000 1.162 24 P CA 2.142 65.145 63.100 -0.162 0.000 0.759 24 P CB 0.194 31.845 31.700 -0.081 0.000 0.813 25 D N -1.329 118.985 120.400 -0.142 0.000 2.690 25 D HA 0.114 4.756 4.640 0.003 0.000 0.235 25 D C 0.855 177.112 176.300 -0.073 0.000 1.327 25 D CA 0.490 54.438 54.000 -0.086 0.000 1.264 25 D CB -0.365 40.401 40.800 -0.056 0.000 1.574 25 D HN 0.012 nan 8.370 nan 0.000 0.421 26 G N -0.834 107.920 108.800 -0.076 0.000 2.644 26 G HA2 0.561 4.523 3.960 0.003 0.000 0.307 26 G HA3 0.561 4.523 3.960 0.003 0.000 0.307 26 G C -0.939 173.928 174.900 -0.055 0.000 1.250 26 G CA -0.489 44.583 45.100 -0.047 0.000 0.996 26 G HN 0.137 nan 8.290 nan 0.000 0.489 27 T N 1.295 115.837 114.554 -0.021 0.000 2.770 27 T HA 0.434 4.786 4.350 0.003 0.000 0.297 27 T C -0.885 173.841 174.700 0.044 0.000 0.997 27 T CA -0.764 61.337 62.100 0.001 0.000 0.949 27 T CB 1.240 70.111 68.868 0.005 0.000 0.941 27 T HN 0.448 nan 8.240 nan 0.000 0.457 28 D N 3.493 123.941 120.400 0.080 0.000 2.304 28 D HA 0.363 5.005 4.640 0.003 0.000 0.247 28 D C 1.181 177.579 176.300 0.163 0.000 1.089 28 D CA -0.550 53.530 54.000 0.134 0.000 0.910 28 D CB 0.678 41.580 40.800 0.170 0.000 1.199 28 D HN 0.278 nan 8.370 nan 0.000 0.426 29 I N -0.140 120.534 120.570 0.173 0.000 7.332 29 I HA -0.372 3.800 4.170 0.003 0.000 0.126 29 I C -0.091 176.070 176.117 0.074 0.000 1.526 29 I CA 0.907 62.299 61.300 0.153 0.000 2.393 29 I CB -1.201 36.979 38.000 0.299 0.000 3.049 29 I HN 0.662 nan 8.210 nan 0.000 0.265 30 K N 0.290 120.696 120.400 0.009 0.000 2.571 30 K HA 0.737 5.059 4.320 0.003 0.000 0.252 30 K C -0.377 176.181 176.600 -0.070 0.000 0.956 30 K CA -0.013 56.266 56.287 -0.014 0.000 0.822 30 K CB 2.350 34.843 32.500 -0.012 0.000 1.286 30 K HN 1.130 nan 8.250 nan 0.000 0.439 31 G N 0.553 109.316 108.800 -0.061 0.000 2.718 31 G HA2 0.599 4.561 3.960 0.003 0.000 0.295 31 G HA3 0.599 4.561 3.960 0.003 0.000 0.295 31 G C -0.292 174.572 174.900 -0.060 0.000 1.421 31 G CA -0.461 44.580 45.100 -0.098 0.000 0.902 31 G HN 0.661 nan 8.290 nan 0.000 0.501 32 G N 0.117 108.873 108.800 -0.074 0.000 2.765 32 G HA2 0.244 4.206 3.960 0.003 0.000 0.230 32 G HA3 0.244 4.206 3.960 0.003 0.000 0.230 32 G C 0.464 175.345 174.900 -0.033 0.000 1.238 32 G CA -0.066 45.002 45.100 -0.054 0.000 0.854 32 G HN 0.510 nan 8.290 nan 0.000 0.579 33 K N 0.446 120.838 120.400 -0.013 0.000 2.374 33 K HA 0.134 4.456 4.320 0.003 0.000 0.196 33 K C 2.357 178.992 176.600 0.058 0.000 1.023 33 K CA 0.395 56.695 56.287 0.022 0.000 1.103 33 K CB -0.382 32.134 32.500 0.026 0.000 0.848 33 K HN 0.457 nan 8.250 nan 0.000 0.528 34 T N 0.154 114.712 114.554 0.008 0.000 2.580 34 T HA -0.114 4.238 4.350 0.003 0.000 0.265 34 T C 1.200 175.992 174.700 0.154 0.000 1.063 34 T CA 1.753 63.869 62.100 0.026 0.000 1.170 34 T CB -0.373 68.468 68.868 -0.045 0.000 0.863 34 T HN 0.402 nan 8.240 nan 0.000 0.418 35 G N 2.154 110.866 108.800 -0.147 0.000 2.462 35 G HA2 0.540 4.502 3.960 0.003 0.000 0.319 35 G HA3 0.540 4.502 3.960 0.003 0.000 0.319 35 G C -2.595 172.088 174.900 -0.362 0.000 1.171 35 G CA -1.467 43.335 45.100 -0.495 0.000 0.920 35 G HN 0.111 nan 8.290 nan 0.000 0.499 36 P HA -0.028 nan 4.420 nan 0.000 0.273 36 P C -0.330 176.995 177.300 0.042 0.000 1.258 36 P CA -0.568 62.304 63.100 -0.380 0.000 0.802 36 P CB 0.624 32.024 31.700 -0.500 0.000 1.040 37 N N 0.298 118.987 118.700 -0.017 0.000 2.475 37 N HA 0.049 4.791 4.740 0.003 0.000 0.267 37 N C 0.921 176.440 175.510 0.016 0.000 1.169 37 N CA 0.081 53.156 53.050 0.042 0.000 0.947 37 N CB -0.320 38.183 38.487 0.028 0.000 1.061 37 N HN 0.339 nan 8.380 nan 0.000 0.466 38 L N 2.897 124.131 121.223 0.019 0.000 2.558 38 L HA 0.055 4.397 4.340 0.003 0.000 0.225 38 L C 0.483 177.278 176.870 -0.126 0.000 1.128 38 L CA -0.039 54.710 54.840 -0.152 0.000 0.868 38 L CB -0.271 41.705 42.059 -0.138 0.000 1.006 38 L HN 0.618 nan 8.230 nan 0.000 0.454 39 Y N -0.338 119.870 120.300 -0.153 0.000 2.336 39 Y HA 0.392 4.944 4.550 0.003 0.000 0.331 39 Y C 1.286 177.098 175.900 -0.147 0.000 1.211 39 Y CA 0.590 58.587 58.100 -0.172 0.000 1.346 39 Y CB 0.968 39.368 38.460 -0.100 0.000 1.271 39 Y HN 0.179 nan 8.280 nan 0.000 0.538 40 G N 3.167 111.565 108.800 -0.669 0.000 4.890 40 G HA2 -0.402 3.560 3.960 0.003 0.000 0.221 40 G HA3 -0.402 3.560 3.960 0.003 0.000 0.221 40 G C 1.001 175.757 174.900 -0.240 0.000 1.472 40 G CA 1.117 45.970 45.100 -0.412 0.000 0.962 40 G HN 1.833 nan 8.290 nan 0.000 0.671 41 V N 0.001 119.828 119.914 -0.145 0.000 1.848 41 V HA -0.450 3.672 4.120 0.003 0.000 0.144 41 V C 2.356 178.402 176.094 -0.079 0.000 0.869 41 V CA 3.258 65.477 62.300 -0.135 0.000 2.246 41 V CB -1.937 29.696 31.823 -0.316 0.000 0.796 41 V HN 2.412 nan 8.190 nan 0.000 0.380 42 V N 2.781 122.611 119.914 -0.141 0.000 2.969 42 V HA 0.294 4.416 4.120 0.003 0.000 0.276 42 V C 1.451 177.502 176.094 -0.072 0.000 0.993 42 V CA 2.128 64.374 62.300 -0.090 0.000 1.180 42 V CB -0.689 31.043 31.823 -0.151 0.000 0.804 42 V HN 2.690 nan 8.190 nan 0.000 0.445 43 G N 4.845 113.639 108.800 -0.011 0.000 2.796 43 G HA2 -0.264 3.698 3.960 0.003 0.000 0.198 43 G HA3 -0.264 3.698 3.960 0.003 0.000 0.198 43 G C 0.645 175.547 174.900 0.003 0.000 1.062 43 G CA 0.681 45.768 45.100 -0.021 0.000 0.752 43 G HN 1.007 nan 8.290 nan 0.000 0.487 44 R N 0.857 121.371 120.500 0.024 0.000 2.675 44 R HA -0.034 4.308 4.340 0.003 0.000 0.183 44 R C 0.813 177.129 176.300 0.027 0.000 0.839 44 R CA 2.548 58.680 56.100 0.052 0.000 0.727 44 R CB -0.338 30.038 30.300 0.127 0.000 0.674 44 R HN 0.813 nan 8.270 nan 0.000 0.446 45 K N -2.085 118.336 120.400 0.035 0.000 2.259 45 K HA 0.006 4.328 4.320 0.003 0.000 0.514 45 K C -1.435 175.088 176.600 -0.128 0.000 1.592 45 K CA -0.101 56.136 56.287 -0.084 0.000 1.204 45 K CB -0.448 32.015 32.500 -0.062 0.000 1.677 45 K HN 0.197 nan 8.250 nan 0.000 0.434 46 I N 3.481 123.799 120.570 -0.419 0.000 3.352 46 I HA -0.234 3.938 4.170 0.003 0.000 0.344 46 I C 1.500 177.474 176.117 -0.238 0.000 1.229 46 I CA 2.241 63.259 61.300 -0.470 0.000 1.458 46 I CB -0.480 37.102 38.000 -0.698 0.000 1.321 46 I HN 0.893 nan 8.210 nan 0.000 0.494 47 A N 3.921 126.641 122.820 -0.166 0.000 3.396 47 A HA -0.299 4.023 4.320 0.003 0.000 0.267 47 A C 1.969 179.237 177.584 -0.526 0.000 1.139 47 A CA 1.638 53.199 52.037 -0.794 0.000 1.115 47 A CB -2.115 16.379 19.000 -0.843 0.000 1.133 47 A HN 1.001 nan 8.150 nan 0.000 0.920 48 S N 0.388 116.004 115.700 -0.141 0.000 2.534 48 S HA -0.160 4.312 4.470 0.003 0.000 0.217 48 S C 0.773 175.442 174.600 0.115 0.000 1.097 48 S CA 1.402 59.591 58.200 -0.019 0.000 1.288 48 S CB -0.487 62.721 63.200 0.014 0.000 1.109 48 S HN 1.471 nan 8.310 nan 0.000 0.398 49 E N 2.628 122.923 120.200 0.158 0.000 1.268 49 E HA -0.202 4.150 4.350 0.003 0.000 0.362 49 E C 0.084 176.845 176.600 0.268 0.000 0.598 49 E CA 0.664 57.184 56.400 0.200 0.000 1.365 49 E CB -0.315 29.507 29.700 0.204 0.000 0.354 49 E HN 0.699 nan 8.360 nan 0.000 0.382 50 E N 2.351 122.658 120.200 0.178 0.000 2.374 50 E HA 0.265 4.617 4.350 0.003 0.000 0.260 50 E C 0.715 177.419 176.600 0.173 0.000 1.101 50 E CA 0.348 56.855 56.400 0.178 0.000 0.907 50 E CB 0.623 30.389 29.700 0.111 0.000 1.014 50 E HN 0.681 nan 8.360 nan 0.000 0.427 51 G N 2.963 111.865 108.800 0.170 0.000 2.198 51 G HA2 -0.296 3.666 3.960 0.003 0.000 0.257 51 G HA3 -0.296 3.666 3.960 0.003 0.000 0.257 51 G C -0.510 174.490 174.900 0.168 0.000 1.042 51 G CA 0.579 45.760 45.100 0.136 0.000 0.791 51 G HN 0.471 nan 8.290 nan 0.000 0.502 52 F N -0.712 119.243 119.950 0.009 0.000 2.611 52 F HA 0.785 5.314 4.527 0.003 0.000 0.324 52 F C -0.115 175.639 175.800 -0.077 0.000 1.061 52 F CA -1.748 56.193 58.000 -0.099 0.000 0.954 52 F CB 1.425 40.275 39.000 -0.251 0.000 1.301 52 F HN -0.188 nan 8.300 nan 0.000 0.482 53 K N 4.189 123.999 120.400 -0.984 0.000 2.265 53 K HA 0.171 4.493 4.320 0.003 0.000 0.242 53 K C -1.417 174.933 176.600 -0.417 0.000 1.137 53 K CA -0.200 55.753 56.287 -0.556 0.000 1.082 53 K CB -0.665 31.534 32.500 -0.503 0.000 1.731 53 K HN 0.618 nan 8.250 nan 0.000 0.392 54 Y N -0.196 120.171 120.300 0.113 0.000 2.597 54 Y HA 0.051 4.603 4.550 0.003 0.000 0.336 54 Y C 1.727 177.717 175.900 0.149 0.000 1.216 54 Y CA 0.526 58.799 58.100 0.288 0.000 1.463 54 Y CB 0.643 39.270 38.460 0.279 0.000 1.303 54 Y HN 0.522 nan 8.280 nan 0.000 0.576 55 G N 2.561 111.585 108.800 0.373 0.000 2.441 55 G HA2 -0.030 3.932 3.960 0.003 0.000 0.243 55 G HA3 -0.030 3.932 3.960 0.003 0.000 0.243 55 G C 0.548 175.575 174.900 0.212 0.000 1.281 55 G CA -0.429 44.809 45.100 0.230 0.000 0.854 55 G HN 0.916 nan 8.290 nan 0.000 0.560 56 E N 1.286 121.569 120.200 0.138 0.000 2.219 56 E HA -0.161 4.191 4.350 0.003 0.000 0.198 56 E C 2.474 179.132 176.600 0.097 0.000 0.998 56 E CA 1.181 57.645 56.400 0.105 0.000 0.818 56 E CB -0.016 29.727 29.700 0.071 0.000 0.741 56 E HN 0.634 nan 8.360 nan 0.000 0.477 57 G N 1.188 110.056 108.800 0.114 0.000 2.434 57 G HA2 -0.265 3.697 3.960 0.003 0.000 0.214 57 G HA3 -0.265 3.697 3.960 0.003 0.000 0.214 57 G C 1.552 176.510 174.900 0.096 0.000 1.202 57 G CA 0.623 45.783 45.100 0.100 0.000 0.788 57 G HN 0.308 nan 8.290 nan 0.000 0.539 58 I N 0.686 121.344 120.570 0.147 0.000 2.248 58 I HA -0.164 4.008 4.170 0.003 0.000 0.248 58 I C 2.558 178.677 176.117 0.003 0.000 1.107 58 I CA 1.073 62.438 61.300 0.109 0.000 1.373 58 I CB -0.011 38.114 38.000 0.209 0.000 1.055 58 I HN 0.146 nan 8.210 nan 0.000 0.418 59 L N 0.049 121.291 121.223 0.031 0.000 2.012 59 L HA -0.223 4.119 4.340 0.003 0.000 0.210 59 L C 2.534 179.392 176.870 -0.020 0.000 1.073 59 L CA 1.800 56.633 54.840 -0.012 0.000 0.748 59 L CB -0.834 41.253 42.059 0.047 0.000 0.891 59 L HN 0.297 nan 8.230 nan 0.000 0.431 60 E N 0.080 120.283 120.200 0.004 0.000 2.107 60 E HA -0.148 4.204 4.350 0.003 0.000 0.191 60 E C 2.084 178.671 176.600 -0.022 0.000 0.982 60 E CA 1.226 57.623 56.400 -0.004 0.000 0.809 60 E CB -0.002 29.705 29.700 0.011 0.000 0.756 60 E HN 0.374 nan 8.360 nan 0.000 0.459 61 V N -1.003 118.896 119.914 -0.025 0.000 2.358 61 V HA -0.092 4.030 4.120 0.003 0.000 0.246 61 V C 2.236 178.276 176.094 -0.089 0.000 1.047 61 V CA 1.746 64.017 62.300 -0.048 0.000 1.035 61 V CB -1.064 30.735 31.823 -0.040 0.000 0.658 61 V HN 0.249 nan 8.190 nan 0.000 0.452 62 A N 0.388 123.141 122.820 -0.111 0.000 1.917 62 A HA -0.259 4.063 4.320 0.003 0.000 0.219 62 A C 2.165 179.686 177.584 -0.104 0.000 1.182 62 A CA 2.258 54.206 52.037 -0.148 0.000 0.633 62 A CB -0.760 18.142 19.000 -0.163 0.000 0.819 62 A HN 0.730 nan 8.150 nan 0.000 0.448 63 E N -0.507 119.649 120.200 -0.074 0.000 2.051 63 E HA -0.201 4.151 4.350 0.003 0.000 0.192 63 E C 1.973 178.545 176.600 -0.047 0.000 0.991 63 E CA 1.255 57.624 56.400 -0.052 0.000 0.799 63 E CB -0.178 29.502 29.700 -0.033 0.000 0.748 63 E HN 0.321 nan 8.360 nan 0.000 0.449 64 K N 0.777 121.150 120.400 -0.045 0.000 2.097 64 K HA -0.037 4.285 4.320 0.003 0.000 0.205 64 K C 0.406 176.975 176.600 -0.050 0.000 1.050 64 K CA 0.766 57.030 56.287 -0.039 0.000 0.938 64 K CB -0.342 32.139 32.500 -0.032 0.000 0.718 64 K HN 0.037 nan 8.250 nan 0.000 0.442 65 N N 1.191 119.849 118.700 -0.069 0.000 2.976 65 N HA 0.117 4.859 4.740 0.003 0.000 0.255 65 N C -2.170 173.283 175.510 -0.096 0.000 1.312 65 N CA -1.193 51.807 53.050 -0.083 0.000 0.897 65 N CB 1.449 39.873 38.487 -0.104 0.000 1.184 65 N HN -0.075 nan 8.380 nan 0.000 0.497 66 P HA -0.141 nan 4.420 nan 0.000 0.226 66 P C -0.251 176.999 177.300 -0.084 0.000 1.146 66 P CA 1.090 64.147 63.100 -0.073 0.000 0.773 66 P CB 0.450 32.118 31.700 -0.053 0.000 0.772 67 D N 1.178 121.525 120.400 -0.088 0.000 2.083 67 D HA -0.081 4.561 4.640 0.003 0.000 0.199 67 D C 0.905 177.130 176.300 -0.124 0.000 0.980 67 D CA 0.254 54.199 54.000 -0.092 0.000 0.851 67 D CB -1.245 39.506 40.800 -0.082 0.000 0.997 67 D HN 0.055 nan 8.370 nan 0.000 0.449 68 L N 1.955 123.078 121.223 -0.167 0.000 3.522 68 L HA -0.109 4.233 4.340 0.003 0.000 0.315 68 L C 0.132 176.833 176.870 -0.281 0.000 0.983 68 L CA 0.246 54.938 54.840 -0.246 0.000 1.105 68 L CB -1.342 40.485 42.059 -0.388 0.000 1.663 68 L HN 0.266 nan 8.230 nan 0.000 0.395 69 T N -1.104 113.345 114.554 -0.175 0.000 3.598 69 T HA 0.146 4.498 4.350 0.003 0.000 0.343 69 T C 0.145 174.836 174.700 -0.015 0.000 1.697 69 T CA -0.699 61.340 62.100 -0.102 0.000 1.247 69 T CB -0.425 68.412 68.868 -0.052 0.000 1.210 69 T HN 0.456 nan 8.240 nan 0.000 0.820 70 W N 2.919 124.166 121.300 -0.088 0.000 8.218 70 W HA -0.243 4.419 4.660 0.004 0.000 0.423 70 W C 1.303 177.771 176.519 -0.084 0.000 1.690 70 W CA -0.105 57.182 57.345 -0.097 0.000 1.300 70 W CB -1.525 27.855 29.460 -0.132 0.000 2.872 70 W HN 0.640 nan 8.180 nan 0.000 1.693 71 T N 1.350 116.007 114.554 0.170 0.000 3.382 71 T HA -0.247 4.105 4.350 0.003 0.000 0.172 71 T C 1.172 175.932 174.700 0.100 0.000 1.608 71 T CA 1.806 63.961 62.100 0.093 0.000 1.393 71 T CB -0.095 68.812 68.868 0.066 0.000 0.889 71 T HN 0.646 nan 8.240 nan 0.000 0.341 72 E N -1.232 119.020 120.200 0.087 0.000 2.422 72 E HA 0.408 4.760 4.350 0.003 0.000 0.146 72 E C 0.756 177.391 176.600 0.057 0.000 0.861 72 E CA 0.382 56.805 56.400 0.039 0.000 1.354 72 E CB -0.525 29.164 29.700 -0.017 0.000 1.294 72 E HN 0.412 nan 8.360 nan 0.000 0.586 73 A N 0.489 123.360 122.820 0.085 0.000 2.288 73 A HA 0.225 4.547 4.320 0.003 0.000 0.216 73 A C 1.687 179.347 177.584 0.126 0.000 1.199 73 A CA 0.292 52.375 52.037 0.077 0.000 0.891 73 A CB -0.045 18.990 19.000 0.058 0.000 0.923 73 A HN 0.062 nan 8.150 nan 0.000 0.500 74 N N -0.126 118.689 118.700 0.192 0.000 2.387 74 N HA 0.014 4.756 4.740 0.003 0.000 0.176 74 N C 1.386 177.124 175.510 0.380 0.000 1.022 74 N CA 0.648 53.895 53.050 0.327 0.000 0.883 74 N CB -0.121 38.590 38.487 0.373 0.000 1.019 74 N HN 0.236 nan 8.380 nan 0.000 0.435 75 L N 1.829 123.180 121.223 0.214 0.000 2.012 75 L HA -0.065 4.277 4.340 0.003 0.000 0.210 75 L C 2.185 179.101 176.870 0.076 0.000 1.073 75 L CA 1.166 56.001 54.840 -0.009 0.000 0.748 75 L CB -1.096 40.897 42.059 -0.110 0.000 0.891 75 L HN 0.158 nan 8.230 nan 0.000 0.431 76 I N -0.988 119.633 120.570 0.084 0.000 2.151 76 I HA -0.328 3.844 4.170 0.003 0.000 0.243 76 I C 2.489 178.672 176.117 0.110 0.000 1.080 76 I CA 1.386 62.734 61.300 0.080 0.000 1.339 76 I CB -0.408 37.631 38.000 0.065 0.000 1.039 76 I HN 0.393 nan 8.210 nan 0.000 0.409 77 E N 0.233 120.521 120.200 0.148 0.000 1.998 77 E HA -0.259 4.093 4.350 0.003 0.000 0.196 77 E C 2.018 178.730 176.600 0.188 0.000 1.003 77 E CA 1.626 58.119 56.400 0.154 0.000 0.829 77 E CB -0.346 29.459 29.700 0.175 0.000 0.777 77 E HN 0.315 nan 8.360 nan 0.000 0.460 78 Y N 1.524 121.922 120.300 0.163 0.000 1.740 78 Y HA -0.414 4.138 4.550 0.003 0.000 0.194 78 Y C 2.417 178.376 175.900 0.097 0.000 1.024 78 Y CA 2.517 60.720 58.100 0.172 0.000 0.930 78 Y CB -1.125 37.437 38.460 0.170 0.000 0.802 78 Y HN 0.071 nan 8.280 nan 0.000 0.571 79 V N -1.185 118.846 119.914 0.194 0.000 2.357 79 V HA -0.389 3.732 4.120 0.003 0.000 0.257 79 V C 1.867 177.991 176.094 0.050 0.000 1.082 79 V CA 2.842 65.205 62.300 0.105 0.000 1.078 79 V CB -1.709 30.207 31.823 0.156 0.000 0.663 79 V HN 0.718 nan 8.190 nan 0.000 0.455 80 T N 0.203 114.788 114.554 0.051 0.000 2.536 80 T HA -0.200 4.152 4.350 0.003 0.000 0.263 80 T C 0.962 175.657 174.700 -0.008 0.000 1.115 80 T CA 2.354 64.473 62.100 0.031 0.000 1.180 80 T CB -0.398 68.493 68.868 0.039 0.000 0.864 80 T HN 0.819 nan 8.240 nan 0.000 0.419 81 D N 0.180 120.557 120.400 -0.037 0.000 2.351 81 D HA 0.227 4.869 4.640 0.003 0.000 0.235 81 D C -2.186 174.043 176.300 -0.118 0.000 1.331 81 D CA -1.803 52.157 54.000 -0.066 0.000 0.959 81 D CB 1.262 42.041 40.800 -0.036 0.000 1.432 81 D HN -0.012 nan 8.370 nan 0.000 0.544 82 P HA -0.202 nan 4.420 nan 0.000 0.219 82 P C 1.163 178.362 177.300 -0.168 0.000 1.146 82 P CA 1.037 63.875 63.100 -0.436 0.000 0.808 82 P CB 0.435 31.588 31.700 -0.911 0.000 0.779 83 K N 1.606 121.958 120.400 -0.079 0.000 2.001 83 K HA -0.054 4.268 4.320 0.003 0.000 0.208 83 K C -0.729 175.881 176.600 0.017 0.000 1.048 83 K CA 1.752 58.037 56.287 -0.003 0.000 0.932 83 K CB -2.341 30.161 32.500 0.003 0.000 0.715 83 K HN 0.116 nan 8.250 nan 0.000 0.437 84 P HA -0.143 nan 4.420 nan 0.000 0.234 84 P C 0.853 178.178 177.300 0.041 0.000 1.162 84 P CA 0.839 63.951 63.100 0.020 0.000 0.759 84 P CB 0.070 31.776 31.700 0.011 0.000 0.813 85 L N -1.386 119.875 121.223 0.063 0.000 2.590 85 L HA 0.272 4.614 4.340 0.003 0.000 0.181 85 L C 0.680 177.621 176.870 0.119 0.000 1.134 85 L CA 0.682 55.590 54.840 0.114 0.000 0.850 85 L CB -0.784 41.406 42.059 0.218 0.000 1.172 85 L HN -0.290 nan 8.230 nan 0.000 0.498 86 V N 2.682 122.691 119.914 0.159 0.000 2.963 86 V HA 0.273 4.395 4.120 0.003 0.000 0.306 86 V C 0.589 176.740 176.094 0.095 0.000 1.077 86 V CA 0.867 63.267 62.300 0.166 0.000 1.124 86 V CB 0.174 32.148 31.823 0.252 0.000 0.987 86 V HN 0.905 nan 8.190 nan 0.000 0.487 87 K N 2.983 123.427 120.400 0.074 0.000 3.581 87 K HA -0.276 4.046 4.320 0.003 0.000 0.721 87 K C 0.875 177.500 176.600 0.043 0.000 1.929 87 K CA 1.129 57.446 56.287 0.050 0.000 1.182 87 K CB -1.463 31.064 32.500 0.045 0.000 2.118 87 K HN 0.925 nan 8.250 nan 0.000 0.337 88 K N -0.966 119.455 120.400 0.034 0.000 5.968 88 K HA -0.417 3.905 4.320 0.003 0.000 0.416 88 K C 1.686 178.300 176.600 0.023 0.000 0.672 88 K CA 3.658 59.962 56.287 0.028 0.000 1.347 88 K CB -1.353 31.167 32.500 0.033 0.000 1.063 88 K HN 0.525 nan 8.250 nan 0.000 0.824 89 M N 1.124 120.740 119.600 0.027 0.000 2.260 89 M HA -0.131 4.351 4.480 0.003 0.000 0.261 89 M C 2.415 178.718 176.300 0.004 0.000 1.066 89 M CA 2.496 57.803 55.300 0.012 0.000 1.082 89 M CB -0.949 31.655 32.600 0.007 0.000 1.388 89 M HN 0.833 nan 8.290 nan 0.000 0.419 90 T N -3.920 110.643 114.554 0.014 0.000 3.021 90 T HA 0.057 4.409 4.350 0.003 0.000 0.245 90 T C 0.667 175.373 174.700 0.010 0.000 1.028 90 T CA 1.294 63.400 62.100 0.010 0.000 1.139 90 T CB 0.370 69.250 68.868 0.020 0.000 0.884 90 T HN 0.334 nan 8.240 nan 0.000 0.457 91 D N 0.505 120.914 120.400 0.015 0.000 2.225 91 D HA -0.117 4.525 4.640 0.003 0.000 0.166 91 D C -0.392 175.918 176.300 0.015 0.000 0.952 91 D CA 1.024 55.031 54.000 0.013 0.000 1.000 91 D CB -1.569 39.235 40.800 0.008 0.000 1.087 91 D HN 0.671 nan 8.370 nan 0.000 0.509 92 D N 1.952 122.363 120.400 0.018 0.000 2.342 92 D HA 0.088 4.730 4.640 0.003 0.000 0.260 92 D C -0.287 176.027 176.300 0.023 0.000 1.278 92 D CA 0.184 54.196 54.000 0.019 0.000 0.910 92 D CB 0.496 41.309 40.800 0.021 0.000 1.079 92 D HN 0.068 nan 8.370 nan 0.000 0.496 93 K N 2.925 123.337 120.400 0.020 0.000 2.298 93 K HA 0.470 4.792 4.320 0.003 0.000 0.280 93 K C 0.716 177.330 176.600 0.023 0.000 1.032 93 K CA -0.111 56.189 56.287 0.021 0.000 0.958 93 K CB 1.106 33.616 32.500 0.016 0.000 0.978 93 K HN 0.730 nan 8.250 nan 0.000 0.472 94 G N 1.400 110.215 108.800 0.025 0.000 2.618 94 G HA2 -0.081 3.881 3.960 0.003 0.000 0.180 94 G HA3 -0.081 3.881 3.960 0.003 0.000 0.180 94 G C 0.575 175.497 174.900 0.036 0.000 1.092 94 G CA -0.146 44.970 45.100 0.027 0.000 0.856 94 G HN 0.715 nan 8.290 nan 0.000 0.496 95 A N 0.044 122.888 122.820 0.041 0.000 2.240 95 A HA 0.395 4.717 4.320 0.003 0.000 0.199 95 A C 1.944 179.566 177.584 0.062 0.000 1.172 95 A CA 3.058 55.129 52.037 0.056 0.000 0.807 95 A CB -0.226 18.811 19.000 0.061 0.000 0.830 95 A HN 1.609 nan 8.150 nan 0.000 0.527 96 K N -5.303 115.136 120.400 0.064 0.000 3.269 96 K HA -0.073 4.249 4.320 0.003 0.000 0.431 96 K C 0.066 176.716 176.600 0.083 0.000 0.596 96 K CA 0.851 57.178 56.287 0.066 0.000 1.926 96 K CB -1.133 31.409 32.500 0.070 0.000 0.586 96 K HN 0.786 nan 8.250 nan 0.000 0.361 97 T N 0.390 115.015 114.554 0.118 0.000 0.541 97 T HA -0.172 4.180 4.350 0.003 0.000 0.774 97 T C -0.002 174.785 174.700 0.146 0.000 0.992 97 T CA 1.273 63.467 62.100 0.157 0.000 4.077 97 T CB -0.304 68.635 68.868 0.119 0.000 2.303 97 T HN 0.410 nan 8.240 nan 0.000 0.398 98 K N -0.587 119.923 120.400 0.183 0.000 2.517 98 K HA 0.251 4.573 4.320 0.003 0.000 0.210 98 K C 0.405 177.093 176.600 0.147 0.000 1.166 98 K CA -0.158 56.219 56.287 0.149 0.000 1.030 98 K CB 0.774 33.380 32.500 0.177 0.000 0.974 98 K HN 0.632 nan 8.250 nan 0.000 0.585 99 M N 0.733 120.437 119.600 0.173 0.000 2.149 99 M HA 0.163 4.645 4.480 0.003 0.000 0.342 99 M C 0.352 176.725 176.300 0.121 0.000 1.068 99 M CA 0.363 55.764 55.300 0.168 0.000 0.991 99 M CB 1.832 34.585 32.600 0.254 0.000 1.596 99 M HN -0.150 nan 8.290 nan 0.000 0.439 100 T N 3.887 118.523 114.554 0.138 0.000 3.040 100 T HA 0.284 4.636 4.350 0.003 0.000 0.266 100 T C -0.198 174.581 174.700 0.132 0.000 1.005 100 T CA -0.229 61.933 62.100 0.103 0.000 0.906 100 T CB -0.025 68.892 68.868 0.082 0.000 1.082 100 T HN 0.577 nan 8.240 nan 0.000 0.531 101 F N 3.230 123.193 119.950 0.021 0.000 2.595 101 F HA 0.357 4.886 4.527 0.004 0.000 0.359 101 F C 0.381 176.182 175.800 0.002 0.000 1.147 101 F CA 0.321 58.336 58.000 0.024 0.000 1.341 101 F CB 0.509 39.541 39.000 0.054 0.000 1.104 101 F HN -0.108 nan 8.300 nan 0.000 0.603 102 K N 5.892 126.165 120.400 -0.213 0.000 2.397 102 K HA 0.463 4.785 4.320 0.003 0.000 0.253 102 K C -0.961 175.521 176.600 -0.196 0.000 0.932 102 K CA -0.753 55.457 56.287 -0.128 0.000 0.795 102 K CB 2.082 34.506 32.500 -0.128 0.000 1.159 102 K HN 0.487 nan 8.250 nan 0.000 0.424 103 M N 2.522 122.098 119.600 -0.041 0.000 2.007 103 M HA 0.250 4.732 4.480 0.003 0.000 0.285 103 M C -0.090 176.216 176.300 0.010 0.000 0.893 103 M CA -0.216 55.086 55.300 0.004 0.000 0.925 103 M CB 1.476 34.183 32.600 0.178 0.000 1.568 103 M HN 0.973 nan 8.290 nan 0.000 0.414 104 G N 1.699 110.488 108.800 -0.019 0.000 3.502 104 G HA2 0.130 4.092 3.960 0.003 0.000 0.267 104 G HA3 0.130 4.092 3.960 0.003 0.000 0.267 104 G C 0.958 175.860 174.900 0.003 0.000 1.090 104 G CA -0.061 45.035 45.100 -0.006 0.000 0.795 104 G HN 0.594 nan 8.290 nan 0.000 0.535 105 K N 0.092 120.499 120.400 0.012 0.000 2.344 105 K HA 0.153 4.475 4.320 0.003 0.000 0.200 105 K C 0.192 176.806 176.600 0.024 0.000 1.132 105 K CA 0.102 56.398 56.287 0.015 0.000 0.935 105 K CB 0.370 32.878 32.500 0.012 0.000 1.089 105 K HN 0.137 nan 8.250 nan 0.000 0.496 106 N N 1.688 120.410 118.700 0.036 0.000 2.723 106 N HA 0.066 4.808 4.740 0.003 0.000 0.290 106 N C -0.225 175.313 175.510 0.046 0.000 1.882 106 N CA -0.011 53.062 53.050 0.038 0.000 0.851 106 N CB 1.525 40.036 38.487 0.039 0.000 1.234 106 N HN 0.061 nan 8.380 nan 0.000 0.491 107 Q N 1.294 121.120 119.800 0.043 0.000 1.975 107 Q HA -0.093 4.249 4.340 0.003 0.000 0.205 107 Q C 2.259 178.282 176.000 0.039 0.000 0.990 107 Q CA 2.355 58.185 55.803 0.046 0.000 0.845 107 Q CB -0.165 28.599 28.738 0.044 0.000 0.913 107 Q HN 0.566 nan 8.270 nan 0.000 0.420 108 A N 0.437 123.276 122.820 0.032 0.000 1.969 108 A HA -0.210 4.112 4.320 0.003 0.000 0.218 108 A C 1.671 179.270 177.584 0.026 0.000 1.169 108 A CA 1.623 53.675 52.037 0.025 0.000 0.635 108 A CB -0.666 18.347 19.000 0.021 0.000 0.810 108 A HN 0.310 nan 8.150 nan 0.000 0.445 109 D N -0.353 120.064 120.400 0.029 0.000 2.126 109 D HA -0.147 4.495 4.640 0.003 0.000 0.190 109 D C 1.960 178.287 176.300 0.044 0.000 1.001 109 D CA 1.571 55.588 54.000 0.029 0.000 0.841 109 D CB -0.260 40.555 40.800 0.025 0.000 0.949 109 D HN 0.175 nan 8.370 nan 0.000 0.446 110 V N -0.251 119.693 119.914 0.049 0.000 2.283 110 V HA -0.180 3.942 4.120 0.003 0.000 0.243 110 V C 2.571 178.681 176.094 0.026 0.000 1.039 110 V CA 0.946 63.284 62.300 0.062 0.000 1.016 110 V CB -0.281 31.578 31.823 0.060 0.000 0.650 110 V HN 0.070 nan 8.190 nan 0.000 0.449 111 V N 0.304 120.215 119.914 -0.006 0.000 2.324 111 V HA -0.338 3.784 4.120 0.003 0.000 0.250 111 V C 2.636 178.701 176.094 -0.048 0.000 1.060 111 V CA 2.049 64.319 62.300 -0.051 0.000 1.042 111 V CB -1.227 30.581 31.823 -0.024 0.000 0.650 111 V HN 0.593 nan 8.190 nan 0.000 0.450 112 A N -0.113 122.707 122.820 -0.000 0.000 1.859 112 A HA -0.354 3.968 4.320 0.003 0.000 0.218 112 A C 2.131 179.728 177.584 0.022 0.000 1.242 112 A CA 2.541 54.587 52.037 0.014 0.000 0.661 112 A CB -1.179 17.846 19.000 0.043 0.000 0.842 112 A HN 0.558 nan 8.150 nan 0.000 0.455 113 F N -0.121 119.765 119.950 -0.106 0.000 2.085 113 F HA -0.232 4.296 4.527 0.001 0.000 0.299 113 F C 2.012 177.694 175.800 -0.198 0.000 1.096 113 F CA 1.840 59.755 58.000 -0.141 0.000 1.227 113 F CB -0.027 38.877 39.000 -0.159 0.000 0.983 113 F HN 0.177 nan 8.300 nan 0.000 0.482 114 L N -0.268 120.699 121.223 -0.427 0.000 2.395 114 L HA -0.079 4.263 4.340 0.003 0.000 0.218 114 L C 2.530 179.163 176.870 -0.395 0.000 1.130 114 L CA 1.060 55.558 54.840 -0.570 0.000 0.826 114 L CB -1.366 40.423 42.059 -0.450 0.000 0.941 114 L HN 0.342 nan 8.230 nan 0.000 0.451 115 A N -0.181 122.485 122.820 -0.256 0.000 1.832 115 A HA -0.285 4.037 4.320 0.003 0.000 0.214 115 A C 2.148 179.595 177.584 -0.227 0.000 1.200 115 A CA 1.623 53.550 52.037 -0.183 0.000 0.610 115 A CB -0.692 18.245 19.000 -0.105 0.000 0.842 115 A HN 0.450 nan 8.150 nan 0.000 0.444 116 Q N -0.614 119.063 119.800 -0.204 0.000 2.103 116 Q HA -0.332 4.010 4.340 0.003 0.000 0.213 116 Q C 1.535 177.369 176.000 -0.277 0.000 1.008 116 Q CA 2.416 58.101 55.803 -0.197 0.000 0.879 116 Q CB -0.382 28.281 28.738 -0.126 0.000 0.946 116 Q HN 0.615 nan 8.270 nan 0.000 0.413 117 D N 0.873 121.009 120.400 -0.441 0.000 2.182 117 D HA -0.116 4.526 4.640 0.003 0.000 0.201 117 D C -0.279 175.641 176.300 -0.632 0.000 0.986 117 D CA 1.258 54.963 54.000 -0.492 0.000 0.847 117 D CB -0.224 40.209 40.800 -0.613 0.000 0.942 117 D HN 0.491 nan 8.370 nan 0.000 0.467 118 D N 0.419 120.483 120.400 -0.559 0.000 2.524 118 D HA 0.084 4.726 4.640 0.003 0.000 0.222 118 D C -1.769 174.346 176.300 -0.308 0.000 1.142 118 D CA -1.809 51.871 54.000 -0.533 0.000 0.973 118 D CB 0.887 41.440 40.800 -0.413 0.000 1.025 118 D HN 0.118 nan 8.370 nan 0.000 0.519 119 P HA -0.137 nan 4.420 nan 0.000 0.223 119 P C -0.245 176.994 177.300 -0.101 0.000 1.144 119 P CA 0.659 63.672 63.100 -0.146 0.000 0.783 119 P CB 0.399 32.038 31.700 -0.101 0.000 0.771 120 D N 0.056 120.394 120.400 -0.104 0.000 2.316 120 D HA 0.346 4.988 4.640 0.003 0.000 0.245 120 D C 0.727 176.990 176.300 -0.063 0.000 1.171 120 D CA 0.031 53.991 54.000 -0.066 0.000 0.856 120 D CB 1.414 42.184 40.800 -0.050 0.000 1.090 120 D HN 0.073 nan 8.370 nan 0.000 0.476 134 ? N 0.000 9998.980 9999.000 -0.029 0.000 0.000 134 ? HA 0.000 9999.000 9999.000 0.003 0.000 0.000 134 ? CA 0.000 9998.980 9999.000 -0.026 0.000 0.000 134 ? CB 0.000 nan 9999.000 nan 0.000 0.000 134 ? HN 0.000 nan 9999.000 nan 0.000 0.000