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 1blb_1_C DATA FIRST_RESID -8 DATA SEQUENCE AGKPQPLNXP KIIIFEQENF QGHSHELNGP CPNLKETVEK AGSVLVQAGP DATA SEQUENCE WVGYEQANCK GEQFVFEKGE YPRWDSWTSR TDSLSSLRPI KVDSQEHKIT DATA SEQUENCE LYENPNFTGK KMEVIDDVPS FHAXHGYEKV SSVRVQSGTW VGYQYPGYRG DATA SEQUENCE LQYLLEKGDY KDSGDFGAPQ PQVQSVRRIR DMQWXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXDXXXXX XXXXXXQXXX XXXXXXGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXSR 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 -8 A HA 0.000 nan 4.320 nan 0.000 0.244 -8 A C 0.000 177.585 177.584 0.002 0.000 1.274 -8 A CA 0.000 52.038 52.037 0.002 0.000 0.836 -8 A CB 0.000 19.001 19.000 0.002 0.000 0.831 -7 G N 0.025 108.826 108.800 0.002 0.000 3.209 -7 G HA2 0.769 4.731 3.960 0.002 0.000 0.236 -7 G HA3 0.769 4.731 3.960 0.002 0.000 0.236 -7 G C 0.200 175.101 174.900 0.002 0.000 1.329 -7 G CA 0.096 45.198 45.100 0.003 0.000 1.015 -7 G HN 0.423 nan 8.290 nan 0.000 0.571 -6 K N -1.434 118.967 120.400 0.003 0.000 3.098 -6 K HA 0.242 4.563 4.320 0.002 0.000 0.258 -6 K C -1.776 174.828 176.600 0.006 0.000 2.409 -6 K CA 0.352 56.641 56.287 0.003 0.000 1.470 -6 K CB -1.057 31.444 32.500 0.002 0.000 2.673 -6 K HN 0.567 nan 8.250 nan 0.000 0.463 -5 P HA -0.278 nan 4.420 nan 0.000 0.299 -5 P C -0.995 176.312 177.300 0.011 0.000 1.968 -5 P CA 0.512 63.617 63.100 0.009 0.000 1.764 -5 P CB -0.766 30.940 31.700 0.009 0.000 0.241 -4 Q N 1.314 121.122 119.800 0.012 0.000 2.641 -4 Q HA 0.214 4.556 4.340 0.002 0.000 0.225 -4 Q C -1.619 174.390 176.000 0.015 0.000 1.309 -4 Q CA -1.189 54.623 55.803 0.014 0.000 0.935 -4 Q CB -0.864 27.882 28.738 0.014 0.000 1.557 -4 Q HN 0.203 nan 8.270 nan 0.000 0.563 -3 P HA -0.169 nan 4.420 nan 0.000 0.274 -3 P C -0.167 177.143 177.300 0.018 0.000 1.209 -3 P CA 0.227 63.340 63.100 0.022 0.000 0.790 -3 P CB 0.522 32.242 31.700 0.033 0.000 0.834 -2 L N -0.027 121.206 121.223 0.016 0.000 3.519 -2 L HA 0.301 4.642 4.340 0.002 0.000 0.323 -2 L C 0.206 177.079 176.870 0.005 0.000 1.289 -2 L CA 0.243 55.089 54.840 0.008 0.000 1.039 -2 L CB -0.237 41.825 42.059 0.007 0.000 1.438 -2 L HN 0.641 nan 8.230 nan 0.000 0.619 2 K N 1.928 122.607 120.400 0.465 0.000 2.761 2 K HA 0.582 4.903 4.320 0.002 0.000 0.257 2 K C -1.670 175.028 176.600 0.163 0.000 1.053 2 K CA -0.387 56.056 56.287 0.260 0.000 1.035 2 K CB 1.530 34.111 32.500 0.136 0.000 1.267 2 K HN 0.565 nan 8.250 nan 0.000 0.505 3 I N 4.182 124.718 120.570 -0.056 0.000 2.689 3 I HA 0.550 4.721 4.170 0.002 0.000 0.299 3 I C -1.468 174.477 176.117 -0.287 0.000 1.059 3 I CA -0.931 60.146 61.300 -0.372 0.000 1.055 3 I CB 1.632 38.917 38.000 -1.191 0.000 1.243 3 I HN 0.466 nan 8.210 nan 0.000 0.425 4 I N 8.233 128.707 120.570 -0.159 0.000 2.534 4 I HA 0.421 4.593 4.170 0.002 0.000 0.288 4 I C -0.942 175.296 176.117 0.202 0.000 1.077 4 I CA -0.781 60.531 61.300 0.020 0.000 1.051 4 I CB 1.804 39.909 38.000 0.175 0.000 1.234 4 I HN 0.321 nan 8.210 nan 0.000 0.425 5 I N 3.402 124.071 120.570 0.166 0.000 2.404 5 I HA 0.621 4.793 4.170 0.002 0.000 0.293 5 I C -1.486 175.000 176.117 0.615 0.000 0.992 5 I CA -0.576 60.870 61.300 0.242 0.000 1.149 5 I CB 1.153 39.135 38.000 -0.030 0.000 1.315 5 I HN 0.223 nan 8.210 nan 0.000 0.446 6 F N 3.401 123.377 119.950 0.045 0.000 2.492 6 F HA 0.533 5.062 4.527 0.003 0.000 0.327 6 F C 1.537 177.383 175.800 0.076 0.000 1.079 6 F CA -1.525 56.512 58.000 0.063 0.000 0.967 6 F CB 0.767 39.848 39.000 0.134 0.000 1.169 6 F HN 0.665 nan 8.300 nan 0.000 0.472 7 E N 0.191 120.561 120.200 0.285 0.000 2.038 7 E HA -0.147 4.204 4.350 0.002 0.000 0.195 7 E C 0.242 176.939 176.600 0.161 0.000 1.000 7 E CA 1.354 57.875 56.400 0.203 0.000 0.803 7 E CB 0.272 30.100 29.700 0.214 0.000 0.750 7 E HN 0.568 nan 8.360 nan 0.000 0.448 8 Q N 0.348 120.245 119.800 0.161 0.000 2.194 8 Q HA 0.226 4.567 4.340 0.002 0.000 0.245 8 Q C -0.127 175.904 176.000 0.052 0.000 0.993 8 Q CA -0.440 55.420 55.803 0.097 0.000 0.930 8 Q CB 0.783 29.565 28.738 0.074 0.000 1.238 8 Q HN 0.136 nan 8.270 nan 0.000 0.486 9 E N 1.140 121.340 120.200 -0.000 0.000 2.416 9 E HA -0.059 4.293 4.350 0.002 0.000 0.254 9 E C 0.182 176.682 176.600 -0.166 0.000 1.241 9 E CA -0.333 56.015 56.400 -0.086 0.000 0.969 9 E CB 0.229 29.902 29.700 -0.045 0.000 0.999 9 E HN 0.555 nan 8.360 nan 0.000 0.481 10 N N 0.544 119.044 118.700 -0.334 0.000 2.701 10 N HA -0.254 4.487 4.740 0.002 0.000 0.250 10 N C -0.947 174.416 175.510 -0.245 0.000 1.046 10 N CA 0.827 53.663 53.050 -0.356 0.000 0.733 10 N CB -0.724 37.700 38.487 -0.105 0.000 0.973 10 N HN 0.581 nan 8.380 nan 0.000 0.541 11 F N -2.979 116.968 119.950 -0.005 0.000 2.893 11 F HA -0.242 4.287 4.527 0.002 0.000 0.287 11 F C 0.494 176.497 175.800 0.338 0.000 0.766 11 F CA 0.576 58.613 58.000 0.062 0.000 1.362 11 F CB -1.773 37.254 39.000 0.046 0.000 1.518 11 F HN 0.153 nan 8.300 nan 0.000 0.417 12 Q N -0.145 119.882 119.800 0.379 0.000 2.433 12 Q HA 0.834 5.175 4.340 0.002 0.000 0.279 12 Q C 0.814 176.992 176.000 0.298 0.000 1.105 12 Q CA -0.099 55.897 55.803 0.321 0.000 0.815 12 Q CB 1.990 30.834 28.738 0.178 0.000 1.403 12 Q HN 0.627 nan 8.270 nan 0.000 0.435 13 G N 0.348 109.275 108.800 0.213 0.000 2.475 13 G HA2 -0.240 3.721 3.960 0.002 0.000 0.223 13 G HA3 -0.240 3.721 3.960 0.002 0.000 0.223 13 G C -0.800 174.209 174.900 0.181 0.000 1.201 13 G CA -0.244 44.964 45.100 0.179 0.000 0.962 13 G HN 0.826 nan 8.290 nan 0.000 0.586 14 H N 1.631 120.745 119.070 0.073 0.000 3.015 14 H HA 0.505 5.063 4.556 0.002 0.000 0.268 14 H C 0.717 176.066 175.328 0.035 0.000 1.113 14 H CA 0.505 56.573 56.048 0.034 0.000 1.479 14 H CB 0.067 29.853 29.762 0.040 0.000 1.493 14 H HN 0.793 nan 8.280 nan 0.000 0.486 15 S N 5.072 120.613 115.700 -0.265 0.000 2.578 15 S HA 0.249 4.721 4.470 0.002 0.000 0.301 15 S C -0.874 173.499 174.600 -0.379 0.000 1.091 15 S CA -0.803 57.123 58.200 -0.456 0.000 1.032 15 S CB 2.306 64.758 63.200 -1.246 0.000 1.064 15 S HN 0.852 nan 8.310 nan 0.000 0.508 16 H N 1.020 119.880 119.070 -0.350 0.000 3.149 16 H HA 0.325 4.883 4.556 0.002 0.000 0.334 16 H C -0.969 174.256 175.328 -0.173 0.000 1.000 16 H CA -0.209 55.675 56.048 -0.274 0.000 1.415 16 H CB 1.528 31.109 29.762 -0.302 0.000 1.819 16 H HN 0.965 nan 8.280 nan 0.000 0.486 17 E N 4.114 123.935 120.200 -0.631 0.000 2.390 17 E HA 0.295 4.646 4.350 0.002 0.000 0.261 17 E C -1.037 175.227 176.600 -0.559 0.000 1.076 17 E CA -0.428 55.700 56.400 -0.453 0.000 0.905 17 E CB 0.868 30.382 29.700 -0.310 0.000 0.984 17 E HN 0.412 nan 8.360 nan 0.000 0.427 18 L N 3.113 124.174 121.223 -0.270 0.000 2.279 18 L HA 0.406 4.747 4.340 0.002 0.000 0.262 18 L C -0.246 176.675 176.870 0.085 0.000 1.019 18 L CA -0.218 54.568 54.840 -0.090 0.000 0.823 18 L CB 1.961 43.943 42.059 -0.128 0.000 1.358 18 L HN 0.793 nan 8.230 nan 0.000 0.432 19 N N -0.758 118.084 118.700 0.237 0.000 1.938 19 N HA 0.444 5.186 4.740 0.002 0.000 0.225 19 N C -0.542 175.102 175.510 0.223 0.000 1.400 19 N CA 0.211 53.407 53.050 0.244 0.000 0.772 19 N CB 1.473 40.020 38.487 0.101 0.000 1.124 19 N HN 0.678 nan 8.380 nan 0.000 0.513 20 G N 0.379 109.356 108.800 0.295 0.000 2.523 20 G HA2 0.388 4.349 3.960 0.002 0.000 0.291 20 G HA3 0.388 4.349 3.960 0.002 0.000 0.291 20 G C -2.960 172.084 174.900 0.240 0.000 1.450 20 G CA -0.886 44.286 45.100 0.120 0.000 0.790 20 G HN -0.245 nan 8.290 nan 0.000 0.496 21 P HA 0.155 nan 4.420 nan 0.000 0.278 21 P C 0.334 177.749 177.300 0.191 0.000 1.369 21 P CA 0.225 63.432 63.100 0.179 0.000 0.994 21 P CB 0.447 32.187 31.700 0.067 0.000 0.984 22 C N -0.963 118.421 119.300 0.139 0.000 2.273 22 C HA 0.192 4.654 4.460 0.002 0.000 0.290 22 C C -1.777 173.247 174.990 0.056 0.000 0.877 22 C CA -0.684 58.392 59.018 0.096 0.000 0.660 22 C CB -1.445 26.361 27.740 0.111 0.000 1.576 22 C HN 0.448 nan 8.230 nan 0.000 0.766 23 P HA -0.137 nan 4.420 nan 0.000 0.219 23 P C 0.177 177.481 177.300 0.006 0.000 1.151 23 P CA 1.615 64.713 63.100 -0.003 0.000 0.850 23 P CB 0.030 31.717 31.700 -0.022 0.000 0.784 24 N N -0.945 117.761 118.700 0.011 0.000 2.540 24 N HA 0.139 4.881 4.740 0.002 0.000 0.275 24 N C 0.624 176.136 175.510 0.002 0.000 1.053 24 N CA -0.303 52.753 53.050 0.009 0.000 0.876 24 N CB 0.947 39.436 38.487 0.004 0.000 1.284 24 N HN -0.118 nan 8.380 nan 0.000 0.518 25 L N 2.308 123.535 121.223 0.008 0.000 2.291 25 L HA -0.060 4.281 4.340 0.002 0.000 0.214 25 L C 1.556 178.417 176.870 -0.015 0.000 1.120 25 L CA 0.973 55.808 54.840 -0.009 0.000 0.799 25 L CB 0.086 42.147 42.059 0.005 0.000 0.925 25 L HN 0.327 nan 8.230 nan 0.000 0.446 26 K N -0.109 120.294 120.400 0.004 0.000 2.217 26 K HA -0.134 4.188 4.320 0.002 0.000 0.202 26 K C 1.821 178.415 176.600 -0.010 0.000 1.051 26 K CA 0.601 56.893 56.287 0.009 0.000 0.952 26 K CB -0.041 32.470 32.500 0.018 0.000 0.736 26 K HN 0.128 nan 8.250 nan 0.000 0.453 27 E N -0.190 119.999 120.200 -0.018 0.000 2.489 27 E HA -0.034 4.318 4.350 0.002 0.000 0.193 27 E C 0.606 177.167 176.600 -0.066 0.000 1.057 27 E CA 0.557 56.940 56.400 -0.029 0.000 0.866 27 E CB 0.350 30.041 29.700 -0.016 0.000 0.916 27 E HN 0.147 nan 8.360 nan 0.000 0.500 28 T N -0.106 114.387 114.554 -0.102 0.000 2.990 28 T HA 0.096 4.448 4.350 0.002 0.000 0.237 28 T C 0.083 174.586 174.700 -0.328 0.000 1.009 28 T CA 1.378 63.327 62.100 -0.253 0.000 1.195 28 T CB 0.130 68.870 68.868 -0.213 0.000 0.885 28 T HN 0.350 nan 8.240 nan 0.000 0.424 29 V N -0.242 119.791 119.914 0.198 0.000 3.331 29 V HA -0.083 4.038 4.120 0.002 0.000 0.479 29 V C 0.355 176.516 176.094 0.112 0.000 0.682 29 V CA -0.091 62.359 62.300 0.249 0.000 2.023 29 V CB -0.666 31.253 31.823 0.160 0.000 2.474 29 V HN 0.414 nan 8.190 nan 0.000 0.501 30 E N 1.802 122.057 120.200 0.093 0.000 2.057 30 E HA 0.162 4.513 4.350 0.002 0.000 0.191 30 E C 0.767 177.408 176.600 0.068 0.000 0.959 30 E CA 0.990 57.426 56.400 0.060 0.000 0.828 30 E CB 0.233 29.958 29.700 0.042 0.000 0.800 30 E HN 0.793 nan 8.360 nan 0.000 0.460 31 K N 0.169 120.613 120.400 0.074 0.000 2.106 31 K HA 0.531 4.853 4.320 0.002 0.000 0.246 31 K C -0.568 176.103 176.600 0.119 0.000 0.987 31 K CA -0.484 55.857 56.287 0.090 0.000 0.904 31 K CB 1.761 34.298 32.500 0.061 0.000 1.071 31 K HN -0.002 nan 8.250 nan 0.000 0.453 32 A N 0.599 123.518 122.820 0.164 0.000 2.256 32 A HA 0.484 4.806 4.320 0.002 0.000 0.317 32 A C 0.741 178.497 177.584 0.287 0.000 1.318 32 A CA -0.482 51.674 52.037 0.198 0.000 0.894 32 A CB 0.418 19.520 19.000 0.170 0.000 1.165 32 A HN 0.806 nan 8.150 nan 0.000 0.525 33 G N 0.838 109.765 108.800 0.211 0.000 3.189 33 G HA2 0.442 4.404 3.960 0.002 0.000 0.225 33 G HA3 0.442 4.404 3.960 0.002 0.000 0.225 33 G C 0.035 175.032 174.900 0.161 0.000 1.159 33 G CA 0.461 45.663 45.100 0.169 0.000 0.763 33 G HN 0.794 nan 8.290 nan 0.000 0.549 34 S N -1.322 114.511 115.700 0.222 0.000 2.602 34 S HA 0.358 4.829 4.470 0.002 0.000 0.301 34 S C -0.825 173.780 174.600 0.009 0.000 1.091 34 S CA -0.623 57.595 58.200 0.029 0.000 0.895 34 S CB 1.899 64.771 63.200 -0.547 0.000 1.090 34 S HN 0.067 nan 8.310 nan 0.000 0.449 35 V N 3.078 123.033 119.914 0.070 0.000 3.096 35 V HA 0.771 4.893 4.120 0.002 0.000 0.319 35 V C -0.543 175.600 176.094 0.081 0.000 1.103 35 V CA -0.873 61.322 62.300 -0.176 0.000 1.016 35 V CB 1.963 33.370 31.823 -0.694 0.000 1.090 35 V HN 0.821 nan 8.190 nan 0.000 0.449 36 L N 1.499 122.704 121.223 -0.029 0.000 2.639 36 L HA 0.512 4.853 4.340 0.002 0.000 0.264 36 L C -1.437 175.440 176.870 0.012 0.000 0.948 36 L CA -0.456 54.409 54.840 0.041 0.000 0.912 36 L CB 1.869 43.842 42.059 -0.144 0.000 1.294 36 L HN 0.465 nan 8.230 nan 0.000 0.412 37 V N 4.779 124.762 119.914 0.116 0.000 2.408 37 V HA 0.275 4.397 4.120 0.002 0.000 0.267 37 V C 0.525 176.669 176.094 0.085 0.000 1.047 37 V CA 0.025 62.394 62.300 0.115 0.000 0.937 37 V CB 1.074 33.019 31.823 0.204 0.000 0.999 37 V HN 0.917 nan 8.190 nan 0.000 0.472 38 Q N 2.961 122.807 119.800 0.076 0.000 2.322 38 Q HA 0.524 4.866 4.340 0.002 0.000 0.250 38 Q C 0.497 176.559 176.000 0.104 0.000 0.853 38 Q CA 0.500 56.345 55.803 0.070 0.000 0.951 38 Q CB 1.491 30.252 28.738 0.038 0.000 1.114 38 Q HN 0.886 nan 8.270 nan 0.000 0.523 39 A N 0.192 123.116 122.820 0.173 0.000 2.579 39 A HA 0.651 4.973 4.320 0.002 0.000 0.288 39 A C -0.436 177.300 177.584 0.254 0.000 1.079 39 A CA -0.185 51.955 52.037 0.171 0.000 0.889 39 A CB 0.619 19.698 19.000 0.133 0.000 1.439 39 A HN 0.199 nan 8.150 nan 0.000 0.399 40 G N 1.363 110.291 108.800 0.214 0.000 3.247 40 G HA2 0.849 4.811 3.960 0.002 0.000 0.226 40 G HA3 0.849 4.811 3.960 0.002 0.000 0.226 40 G C -2.872 172.088 174.900 0.099 0.000 1.220 40 G CA -1.136 44.111 45.100 0.244 0.000 0.875 40 G HN 0.537 nan 8.290 nan 0.000 0.606 41 P HA 0.544 nan 4.420 nan 0.000 0.277 41 P C -1.522 175.871 177.300 0.156 0.000 1.271 41 P CA -0.354 62.855 63.100 0.181 0.000 0.795 41 P CB 0.852 32.628 31.700 0.126 0.000 1.101 42 W N -1.571 119.785 121.300 0.093 0.000 3.107 42 W HA 0.478 5.139 4.660 0.002 0.000 0.331 42 W C -1.266 175.328 176.519 0.125 0.000 1.204 42 W CA -0.581 56.810 57.345 0.077 0.000 1.184 42 W CB 1.637 31.109 29.460 0.019 0.000 1.421 42 W HN 0.127 nan 8.180 nan 0.000 0.544 43 V N 3.162 123.289 119.914 0.356 0.000 2.313 43 V HA 0.852 4.974 4.120 0.002 0.000 0.278 43 V C 0.242 176.442 176.094 0.176 0.000 1.017 43 V CA -0.175 62.242 62.300 0.195 0.000 0.823 43 V CB 0.264 32.074 31.823 -0.022 0.000 1.010 43 V HN 0.642 nan 8.190 nan 0.000 0.443 44 G N 5.172 114.187 108.800 0.359 0.000 2.651 44 G HA2 0.439 4.401 3.960 0.002 0.000 0.260 44 G HA3 0.439 4.401 3.960 0.002 0.000 0.260 44 G C -1.304 173.546 174.900 -0.083 0.000 1.216 44 G CA -0.164 45.087 45.100 0.252 0.000 0.913 44 G HN 0.770 nan 8.290 nan 0.000 0.535 45 Y N -1.880 118.441 120.300 0.035 0.000 2.581 45 Y HA 0.364 4.915 4.550 0.002 0.000 0.345 45 Y C 1.024 176.880 175.900 -0.073 0.000 1.036 45 Y CA -0.900 57.110 58.100 -0.149 0.000 1.042 45 Y CB 2.349 40.765 38.460 -0.074 0.000 1.289 45 Y HN 0.589 nan 8.280 nan 0.000 0.471 46 E N 0.852 121.034 120.200 -0.029 0.000 2.057 46 E HA -0.043 4.309 4.350 0.002 0.000 0.191 46 E C -0.023 176.675 176.600 0.163 0.000 0.959 46 E CA 0.442 56.959 56.400 0.194 0.000 0.828 46 E CB 0.259 30.076 29.700 0.194 0.000 0.800 46 E HN 0.764 nan 8.360 nan 0.000 0.460 47 Q N 0.938 120.805 119.800 0.111 0.000 2.364 47 Q HA 0.313 4.655 4.340 0.002 0.000 0.267 47 Q C -0.573 175.460 176.000 0.055 0.000 0.999 47 Q CA 0.126 55.977 55.803 0.079 0.000 0.886 47 Q CB 1.272 30.042 28.738 0.054 0.000 1.243 47 Q HN 0.277 nan 8.270 nan 0.000 0.415 48 A N 3.578 126.418 122.820 0.034 0.000 2.387 48 A HA 0.190 4.512 4.320 0.002 0.000 0.251 48 A C 0.094 177.643 177.584 -0.058 0.000 1.113 48 A CA 0.211 52.249 52.037 0.002 0.000 0.794 48 A CB 0.032 19.037 19.000 0.010 0.000 1.069 48 A HN 1.015 nan 8.150 nan 0.000 0.506 49 N N -2.218 116.431 118.700 -0.084 0.000 2.727 49 N HA -0.171 4.570 4.740 0.002 0.000 0.251 49 N C 0.101 175.459 175.510 -0.254 0.000 1.040 49 N CA 0.926 53.900 53.050 -0.126 0.000 0.712 49 N CB -1.952 36.486 38.487 -0.081 0.000 0.912 49 N HN 1.126 nan 8.380 nan 0.000 0.545 50 C N -1.473 117.555 119.300 -0.454 0.000 4.028 50 C HA -0.233 4.229 4.460 0.002 0.000 0.300 50 C C 0.811 175.270 174.990 -0.885 0.000 1.399 50 C CA 1.692 60.039 59.018 -1.119 0.000 2.051 50 C CB -1.583 25.710 27.740 -0.744 0.000 1.318 50 C HN 0.566 nan 8.230 nan 0.000 0.696 51 K N -0.532 119.635 120.400 -0.389 0.000 2.495 51 K HA 0.676 4.997 4.320 0.002 0.000 0.268 51 K C 0.560 177.217 176.600 0.095 0.000 1.008 51 K CA 0.558 56.810 56.287 -0.058 0.000 0.882 51 K CB 1.840 34.302 32.500 -0.064 0.000 1.443 51 K HN 1.292 nan 8.250 nan 0.000 0.447 52 G N 1.265 110.117 108.800 0.086 0.000 2.578 52 G HA2 -0.213 3.749 3.960 0.002 0.000 0.232 52 G HA3 -0.213 3.749 3.960 0.002 0.000 0.232 52 G C -1.139 173.776 174.900 0.024 0.000 1.176 52 G CA 0.010 45.148 45.100 0.064 0.000 0.968 52 G HN 0.673 nan 8.290 nan 0.000 0.583 53 E N 1.442 121.599 120.200 -0.072 0.000 2.146 53 E HA 0.458 4.809 4.350 0.002 0.000 0.282 53 E C 0.194 176.345 176.600 -0.748 0.000 0.989 53 E CA -0.277 55.974 56.400 -0.248 0.000 0.799 53 E CB 0.423 30.095 29.700 -0.046 0.000 1.088 53 E HN 0.453 nan 8.360 nan 0.000 0.397 54 Q N 3.140 122.610 119.800 -0.551 0.000 2.288 54 Q HA 0.336 4.677 4.340 0.002 0.000 0.254 54 Q C -1.058 174.593 176.000 -0.581 0.000 0.932 54 Q CA -0.189 55.193 55.803 -0.703 0.000 0.902 54 Q CB 0.863 29.350 28.738 -0.417 0.000 1.203 54 Q HN 0.332 nan 8.270 nan 0.000 0.415 55 F N 0.306 120.151 119.950 -0.175 0.000 2.539 55 F HA 0.355 4.883 4.527 0.002 0.000 0.328 55 F C -0.551 175.068 175.800 -0.302 0.000 1.148 55 F CA -1.248 56.646 58.000 -0.177 0.000 0.940 55 F CB 0.922 39.880 39.000 -0.070 0.000 1.194 55 F HN 0.144 nan 8.300 nan 0.000 0.438 56 V N 3.924 123.742 119.914 -0.161 0.000 2.407 56 V HA 0.380 4.501 4.120 0.002 0.000 0.278 56 V C -0.439 175.436 176.094 -0.365 0.000 1.037 56 V CA -0.608 61.613 62.300 -0.131 0.000 0.900 56 V CB 0.729 32.533 31.823 -0.032 0.000 0.983 56 V HN 0.491 nan 8.190 nan 0.000 0.459 57 F N 3.622 123.550 119.950 -0.038 0.000 2.443 57 F HA 0.616 5.144 4.527 0.003 0.000 0.335 57 F C 0.643 176.527 175.800 0.139 0.000 1.104 57 F CA -0.482 57.451 58.000 -0.112 0.000 1.013 57 F CB 1.565 40.418 39.000 -0.245 0.000 1.136 57 F HN 0.594 nan 8.300 nan 0.000 0.470 58 E N 0.912 121.390 120.200 0.465 0.000 2.433 58 E HA 0.283 4.634 4.350 0.002 0.000 0.273 58 E C -1.331 175.488 176.600 0.366 0.000 0.950 58 E CA -1.469 55.140 56.400 0.349 0.000 0.796 58 E CB 1.784 31.623 29.700 0.233 0.000 1.330 58 E HN 0.448 nan 8.360 nan 0.000 0.455 59 K N 0.619 121.161 120.400 0.237 0.000 2.405 59 K HA 0.213 4.534 4.320 0.002 0.000 0.273 59 K C -0.385 176.290 176.600 0.126 0.000 1.116 59 K CA 1.044 57.435 56.287 0.174 0.000 1.155 59 K CB -0.603 31.967 32.500 0.116 0.000 0.858 59 K HN 0.714 nan 8.250 nan 0.000 0.477 60 G N 3.211 112.086 108.800 0.126 0.000 2.339 60 G HA2 -0.008 3.954 3.960 0.002 0.000 0.302 60 G HA3 -0.008 3.954 3.960 0.002 0.000 0.302 60 G C -1.712 173.204 174.900 0.026 0.000 1.425 60 G CA -1.038 44.065 45.100 0.005 0.000 0.899 60 G HN 0.552 nan 8.290 nan 0.000 0.619 61 E N -0.206 119.973 120.200 -0.035 0.000 2.259 61 E HA 0.380 4.732 4.350 0.002 0.000 0.281 61 E C -1.175 175.530 176.600 0.176 0.000 1.037 61 E CA -0.021 56.449 56.400 0.116 0.000 0.854 61 E CB 1.247 31.008 29.700 0.102 0.000 1.051 61 E HN 0.400 nan 8.360 nan 0.000 0.409 62 Y N 2.802 123.364 120.300 0.438 0.000 2.470 62 Y HA 0.188 4.740 4.550 0.002 0.000 0.352 62 Y C -2.010 174.059 175.900 0.282 0.000 0.967 62 Y CA -2.167 56.145 58.100 0.352 0.000 1.121 62 Y CB 1.113 39.836 38.460 0.439 0.000 1.149 62 Y HN 0.434 nan 8.280 nan 0.000 0.641 63 P HA 0.224 nan 4.420 nan 0.000 0.226 63 P C -0.456 176.747 177.300 -0.161 0.000 1.783 63 P CA 0.162 63.038 63.100 -0.374 0.000 0.980 63 P CB 0.095 31.404 31.700 -0.651 0.000 1.967 64 R N 1.081 121.559 120.500 -0.036 0.000 4.920 64 R HA 0.063 4.405 4.340 0.002 0.000 0.241 64 R C 0.778 176.777 176.300 -0.502 0.000 0.971 64 R CA -0.679 55.338 56.100 -0.139 0.000 1.351 64 R CB -0.341 29.857 30.300 -0.171 0.000 1.208 64 R HN 0.059 nan 8.270 nan 0.000 0.653 65 W N 3.887 124.700 121.300 -0.811 0.000 2.313 65 W HA -0.244 4.417 4.660 0.001 0.000 0.293 65 W C 0.761 176.665 176.519 -1.025 0.000 1.216 65 W CA 2.346 58.887 57.345 -1.340 0.000 1.223 65 W CB -1.004 28.018 29.460 -0.730 0.000 1.138 65 W HN 0.786 nan 8.180 nan 0.000 0.535 66 D N 1.025 120.511 120.400 -1.522 0.000 2.133 66 D HA -0.243 4.399 4.640 0.002 0.000 0.195 66 D C 1.942 177.852 176.300 -0.650 0.000 0.997 66 D CA 2.438 55.714 54.000 -1.206 0.000 0.840 66 D CB -0.944 39.237 40.800 -1.031 0.000 0.947 66 D HN 0.012 nan 8.370 nan 0.000 0.452 67 S N -0.258 115.174 115.700 -0.447 0.000 2.423 67 S HA -0.166 4.306 4.470 0.002 0.000 0.238 67 S C 0.697 175.414 174.600 0.196 0.000 1.028 67 S CA 1.461 59.626 58.200 -0.059 0.000 1.000 67 S CB -0.403 62.891 63.200 0.157 0.000 0.797 67 S HN 0.753 nan 8.310 nan 0.000 0.487 68 W N 0.407 121.634 121.300 -0.122 0.000 2.599 68 W HA 0.526 5.188 4.660 0.002 0.000 0.396 68 W C -0.945 175.351 176.519 -0.371 0.000 0.944 68 W CA -0.570 56.610 57.345 -0.275 0.000 2.042 68 W CB -0.504 28.667 29.460 -0.481 0.000 1.184 68 W HN -0.203 nan 8.180 nan 0.000 0.604 69 T N 0.254 114.633 114.554 -0.291 0.000 3.348 69 T HA 0.120 4.471 4.350 0.002 0.000 0.328 69 T C -0.084 174.507 174.700 -0.182 0.000 0.913 69 T CA -0.490 61.455 62.100 -0.260 0.000 1.043 69 T CB 1.108 69.750 68.868 -0.377 0.000 1.021 69 T HN -0.103 nan 8.240 nan 0.000 0.461 70 S N 3.007 118.654 115.700 -0.089 0.000 2.942 70 S HA 0.166 4.637 4.470 0.002 0.000 0.244 70 S C 0.659 175.222 174.600 -0.061 0.000 1.011 70 S CA -0.223 57.930 58.200 -0.078 0.000 1.102 70 S CB -0.367 62.808 63.200 -0.040 0.000 0.812 70 S HN 0.557 nan 8.310 nan 0.000 0.486 71 R N 0.263 120.730 120.500 -0.056 0.000 2.277 71 R HA 0.094 4.436 4.340 0.002 0.000 0.170 71 R C -1.014 175.360 176.300 0.123 0.000 1.190 71 R CA -0.123 55.957 56.100 -0.033 0.000 0.724 71 R CB -0.248 29.974 30.300 -0.130 0.000 1.385 71 R HN 0.184 nan 8.270 nan 0.000 0.357 72 T N -1.009 113.635 114.554 0.150 0.000 3.238 72 T HA -0.037 4.315 4.350 0.002 0.000 0.431 72 T C -1.673 173.100 174.700 0.121 0.000 1.486 72 T CA -0.702 61.495 62.100 0.163 0.000 1.022 72 T CB 0.781 69.712 68.868 0.105 0.000 1.580 72 T HN 0.256 nan 8.240 nan 0.000 0.445 73 D N 3.354 123.862 120.400 0.181 0.000 2.706 73 D HA 0.477 5.118 4.640 0.002 0.000 0.236 73 D C 0.913 177.320 176.300 0.177 0.000 1.231 73 D CA 1.185 55.267 54.000 0.138 0.000 0.828 73 D CB -0.452 40.434 40.800 0.144 0.000 1.015 73 D HN 1.066 nan 8.370 nan 0.000 0.484 74 S N -1.401 114.408 115.700 0.182 0.000 3.410 74 S HA -0.301 4.170 4.470 0.002 0.000 0.640 74 S C -0.074 174.747 174.600 0.367 0.000 2.552 74 S CA -0.506 57.836 58.200 0.236 0.000 2.728 74 S CB -0.518 62.813 63.200 0.217 0.000 0.329 74 S HN 0.292 nan 8.310 nan 0.000 1.792 75 L N 1.194 122.639 121.223 0.370 0.000 2.421 75 L HA 0.743 5.085 4.340 0.002 0.000 0.263 75 L C 1.275 178.275 176.870 0.216 0.000 1.122 75 L CA 1.058 56.108 54.840 0.351 0.000 0.804 75 L CB 1.579 43.773 42.059 0.225 0.000 1.150 75 L HN 1.089 nan 8.230 nan 0.000 0.457 76 S N 0.359 116.174 115.700 0.191 0.000 3.770 76 S HA 0.293 4.765 4.470 0.002 0.000 0.238 76 S C 0.232 174.891 174.600 0.098 0.000 1.143 76 S CA 0.207 58.481 58.200 0.125 0.000 0.869 76 S CB 0.092 63.362 63.200 0.118 0.000 1.057 76 S HN 0.594 nan 8.310 nan 0.000 0.507 77 S N 0.801 116.584 115.700 0.139 0.000 2.621 77 S HA 0.836 5.307 4.470 0.002 0.000 0.302 77 S C -1.269 173.474 174.600 0.237 0.000 1.093 77 S CA -0.611 57.670 58.200 0.135 0.000 1.017 77 S CB 1.591 64.814 63.200 0.038 0.000 1.077 77 S HN 0.479 nan 8.310 nan 0.000 0.517 78 L N 2.651 124.017 121.223 0.239 0.000 2.596 78 L HA 0.484 4.826 4.340 0.002 0.000 0.265 78 L C -0.549 176.641 176.870 0.533 0.000 0.962 78 L CA -0.546 54.478 54.840 0.307 0.000 0.891 78 L CB 1.645 43.703 42.059 -0.002 0.000 1.248 78 L HN 0.665 nan 8.230 nan 0.000 0.410 79 R N 2.325 123.155 120.500 0.551 0.000 2.637 79 R HA 0.782 5.124 4.340 0.002 0.000 0.291 79 R C -3.029 173.262 176.300 -0.016 0.000 0.963 79 R CA -1.997 54.281 56.100 0.296 0.000 0.901 79 R CB 2.065 32.468 30.300 0.171 0.000 1.160 79 R HN 0.084 nan 8.270 nan 0.000 0.457 80 P HA 0.137 nan 4.420 nan 0.000 0.275 80 P C -0.370 176.663 177.300 -0.445 0.000 1.228 80 P CA -0.351 62.044 63.100 -1.175 0.000 0.786 80 P CB 0.589 31.533 31.700 -1.260 0.000 0.927 81 I N 1.693 122.072 120.570 -0.317 0.000 2.396 81 I HA 0.192 4.364 4.170 0.002 0.000 0.289 81 I C 0.946 176.990 176.117 -0.121 0.000 1.056 81 I CA -0.443 60.775 61.300 -0.137 0.000 1.365 81 I CB 0.260 38.237 38.000 -0.038 0.000 1.407 81 I HN 0.205 nan 8.210 nan 0.000 0.509 82 K N 6.905 127.255 120.400 -0.083 0.000 2.142 82 K HA 0.212 4.533 4.320 0.002 0.000 0.250 82 K C -0.814 175.763 176.600 -0.037 0.000 1.148 82 K CA -0.292 55.956 56.287 -0.065 0.000 1.040 82 K CB 0.451 32.920 32.500 -0.052 0.000 1.569 82 K HN 0.473 nan 8.250 nan 0.000 0.361 83 V N 3.866 123.761 119.914 -0.033 0.000 2.439 83 V HA -0.066 4.055 4.120 0.002 0.000 0.271 83 V C 0.164 176.253 176.094 -0.009 0.000 1.040 83 V CA 0.051 62.344 62.300 -0.012 0.000 1.002 83 V CB 0.777 32.600 31.823 -0.001 0.000 1.000 83 V HN 0.579 nan 8.190 nan 0.000 0.477 84 D N 4.530 124.927 120.400 -0.005 0.000 2.518 84 D HA 0.299 4.940 4.640 0.002 0.000 0.230 84 D C -0.164 176.139 176.300 0.006 0.000 1.138 84 D CA -0.003 53.995 54.000 -0.003 0.000 0.964 84 D CB 0.600 41.397 40.800 -0.005 0.000 1.011 84 D HN 0.487 nan 8.370 nan 0.000 0.517 85 S N 2.977 118.683 115.700 0.010 0.000 2.594 85 S HA 0.581 5.052 4.470 0.002 0.000 0.296 85 S C -1.401 173.214 174.600 0.025 0.000 1.124 85 S CA -0.897 57.316 58.200 0.023 0.000 1.011 85 S CB 1.180 64.397 63.200 0.028 0.000 1.016 85 S HN 0.261 nan 8.310 nan 0.000 0.485 86 Q N 3.001 122.825 119.800 0.039 0.000 2.340 86 Q HA 0.597 4.938 4.340 0.002 0.000 0.268 86 Q C -0.368 175.695 176.000 0.105 0.000 1.031 86 Q CA -0.850 54.971 55.803 0.029 0.000 0.804 86 Q CB 0.729 29.448 28.738 -0.031 0.000 1.286 86 Q HN 0.664 nan 8.270 nan 0.000 0.448 87 E N 1.600 121.866 120.200 0.109 0.000 3.188 87 E HA 0.311 4.663 4.350 0.002 0.000 0.262 87 E C -0.507 176.286 176.600 0.323 0.000 1.341 87 E CA -0.554 55.987 56.400 0.236 0.000 1.140 87 E CB 0.267 30.056 29.700 0.148 0.000 1.306 87 E HN 0.668 nan 8.360 nan 0.000 0.694 88 H N -0.481 118.664 119.070 0.126 0.000 2.439 88 H HA 0.268 4.825 4.556 0.002 0.000 0.228 88 H C -0.516 175.036 175.328 0.373 0.000 1.423 88 H CA -0.337 55.845 56.048 0.223 0.000 1.386 88 H CB 0.236 30.087 29.762 0.149 0.000 1.641 88 H HN 0.115 nan 8.280 nan 0.000 0.508 89 K N 1.457 122.017 120.400 0.266 0.000 2.258 89 K HA 0.457 4.778 4.320 0.002 0.000 0.264 89 K C -0.525 176.099 176.600 0.039 0.000 1.007 89 K CA -0.368 55.989 56.287 0.117 0.000 0.941 89 K CB 0.981 33.500 32.500 0.031 0.000 0.966 89 K HN 0.443 nan 8.250 nan 0.000 0.480 90 I N 1.619 122.056 120.570 -0.221 0.000 2.722 90 I HA 0.203 4.374 4.170 0.002 0.000 0.292 90 I C -1.513 174.354 176.117 -0.417 0.000 1.267 90 I CA -0.297 60.738 61.300 -0.442 0.000 1.036 90 I CB 2.365 39.713 38.000 -1.088 0.000 1.281 90 I HN 0.611 nan 8.210 nan 0.000 0.423 91 T N 6.536 120.869 114.554 -0.369 0.000 2.815 91 T HA 0.510 4.861 4.350 0.002 0.000 0.289 91 T C -0.687 173.698 174.700 -0.524 0.000 1.000 91 T CA -0.576 61.233 62.100 -0.485 0.000 0.958 91 T CB 1.306 69.853 68.868 -0.534 0.000 0.944 91 T HN 0.211 nan 8.240 nan 0.000 0.442 92 L N 4.100 125.013 121.223 -0.516 0.000 2.295 92 L HA 0.419 4.761 4.340 0.002 0.000 0.288 92 L C -0.201 176.462 176.870 -0.345 0.000 1.079 92 L CA -0.289 54.332 54.840 -0.365 0.000 0.830 92 L CB -0.832 41.041 42.059 -0.309 0.000 1.200 92 L HN 0.629 nan 8.230 nan 0.000 0.438 93 Y N 1.162 121.508 120.300 0.077 0.000 2.540 93 Y HA 0.274 4.825 4.550 0.002 0.000 0.371 93 Y C 1.291 177.372 175.900 0.303 0.000 1.337 93 Y CA -0.320 57.897 58.100 0.195 0.000 1.590 93 Y CB 0.605 39.208 38.460 0.238 0.000 1.676 93 Y HN 0.662 nan 8.280 nan 0.000 0.614 94 E N -1.164 119.328 120.200 0.486 0.000 2.676 94 E HA 0.306 4.657 4.350 0.002 0.000 0.222 94 E C -1.040 175.701 176.600 0.235 0.000 0.968 94 E CA -0.267 56.351 56.400 0.363 0.000 1.090 94 E CB 0.149 30.020 29.700 0.286 0.000 1.066 94 E HN 0.545 nan 8.360 nan 0.000 0.496 95 N N 0.768 119.597 118.700 0.214 0.000 2.610 95 N HA 0.311 5.053 4.740 0.002 0.000 0.264 95 N C -3.048 172.487 175.510 0.042 0.000 1.348 95 N CA -2.203 50.910 53.050 0.104 0.000 0.819 95 N CB 2.165 40.690 38.487 0.063 0.000 1.521 95 N HN -0.173 nan 8.380 nan 0.000 0.497 96 P HA 0.084 nan 4.420 nan 0.000 0.269 96 P C -0.611 176.535 177.300 -0.256 0.000 1.209 96 P CA 0.220 63.246 63.100 -0.124 0.000 0.776 96 P CB 0.246 31.890 31.700 -0.093 0.000 0.876 97 N N 1.472 119.857 118.700 -0.525 0.000 2.726 97 N HA -0.166 4.576 4.740 0.002 0.000 0.253 97 N C -0.758 174.417 175.510 -0.559 0.000 1.059 97 N CA 0.359 53.008 53.050 -0.668 0.000 0.701 97 N CB -1.622 36.679 38.487 -0.310 0.000 0.899 97 N HN 0.374 nan 8.380 nan 0.000 0.548 98 F N -1.980 117.824 119.950 -0.243 0.000 2.494 98 F HA -0.281 4.248 4.527 0.003 0.000 0.177 98 F C 0.999 176.438 175.800 -0.601 0.000 1.046 98 F CA 0.834 58.431 58.000 -0.672 0.000 0.829 98 F CB -2.131 36.414 39.000 -0.758 0.000 0.706 98 F HN 0.092 nan 8.300 nan 0.000 0.834 99 T N -0.976 113.498 114.554 -0.134 0.000 2.883 99 T HA 0.792 5.144 4.350 0.002 0.000 0.301 99 T C 0.433 175.219 174.700 0.144 0.000 1.158 99 T CA -0.198 61.898 62.100 -0.006 0.000 1.007 99 T CB 2.248 71.102 68.868 -0.023 0.000 1.186 99 T HN 1.226 nan 8.240 nan 0.000 0.499 100 G N 1.695 110.587 108.800 0.154 0.000 2.482 100 G HA2 -0.079 3.883 3.960 0.002 0.000 0.214 100 G HA3 -0.079 3.883 3.960 0.002 0.000 0.214 100 G C -0.617 174.410 174.900 0.211 0.000 1.271 100 G CA -0.349 44.845 45.100 0.158 0.000 0.944 100 G HN 0.819 nan 8.290 nan 0.000 0.568 101 K N 0.930 121.431 120.400 0.168 0.000 2.355 101 K HA 0.514 4.835 4.320 0.002 0.000 0.270 101 K C 0.543 177.370 176.600 0.378 0.000 1.003 101 K CA 0.596 56.991 56.287 0.181 0.000 0.957 101 K CB 0.363 32.858 32.500 -0.009 0.000 0.939 101 K HN 0.817 nan 8.250 nan 0.000 0.482 102 K N 2.688 123.285 120.400 0.328 0.000 2.435 102 K HA 0.470 4.791 4.320 0.002 0.000 0.251 102 K C -1.397 175.186 176.600 -0.028 0.000 0.954 102 K CA -1.001 55.337 56.287 0.084 0.000 0.820 102 K CB 1.657 34.042 32.500 -0.193 0.000 1.292 102 K HN 0.471 nan 8.250 nan 0.000 0.436 103 M N 2.943 122.310 119.600 -0.389 0.000 2.046 103 M HA 0.185 4.667 4.480 0.002 0.000 0.309 103 M C -1.305 174.738 176.300 -0.429 0.000 0.935 103 M CA -0.176 54.839 55.300 -0.476 0.000 0.915 103 M CB 1.500 33.517 32.600 -0.971 0.000 1.474 103 M HN 0.682 nan 8.290 nan 0.000 0.415 104 E N 4.920 124.947 120.200 -0.288 0.000 2.081 104 E HA 0.441 4.792 4.350 0.002 0.000 0.281 104 E C -1.653 174.810 176.600 -0.228 0.000 0.986 104 E CA -0.785 55.454 56.400 -0.268 0.000 0.796 104 E CB 1.061 30.644 29.700 -0.195 0.000 1.085 104 E HN 0.527 nan 8.360 nan 0.000 0.398 105 V N 6.265 126.006 119.914 -0.289 0.000 2.383 105 V HA 0.175 4.297 4.120 0.002 0.000 0.275 105 V C 0.617 176.667 176.094 -0.074 0.000 1.036 105 V CA -0.375 61.798 62.300 -0.212 0.000 0.889 105 V CB 0.938 32.565 31.823 -0.327 0.000 0.985 105 V HN 0.763 nan 8.190 nan 0.000 0.459 106 I N 2.633 123.228 120.570 0.042 0.000 3.941 106 I HA 0.264 4.435 4.170 0.002 0.000 0.335 106 I C 0.040 176.278 176.117 0.203 0.000 1.402 106 I CA -0.033 61.345 61.300 0.130 0.000 1.112 106 I CB -0.251 37.800 38.000 0.085 0.000 1.043 106 I HN 0.616 nan 8.210 nan 0.000 0.395 107 D N 1.807 122.314 120.400 0.179 0.000 10.852 107 D HA -0.142 4.500 4.640 0.002 0.000 0.361 107 D C -0.791 175.665 176.300 0.260 0.000 3.101 107 D CA 1.071 55.165 54.000 0.155 0.000 2.575 107 D CB -0.066 40.805 40.800 0.117 0.000 1.168 107 D HN 0.252 nan 8.370 nan 0.000 0.953 108 D N -0.980 119.539 120.400 0.198 0.000 2.387 108 D HA 0.642 5.284 4.640 0.002 0.000 0.255 108 D C -0.070 176.339 176.300 0.181 0.000 1.081 108 D CA -0.629 53.529 54.000 0.264 0.000 0.994 108 D CB 0.893 41.815 40.800 0.202 0.000 1.127 108 D HN 0.202 nan 8.370 nan 0.000 0.513 109 V N 0.660 120.702 119.914 0.213 0.000 2.577 109 V HA 0.362 4.484 4.120 0.002 0.000 0.303 109 V C -2.226 173.920 176.094 0.086 0.000 1.042 109 V CA -1.236 61.091 62.300 0.045 0.000 0.872 109 V CB 2.369 34.177 31.823 -0.026 0.000 0.998 109 V HN 0.504 nan 8.190 nan 0.000 0.423 110 P HA 0.170 nan 4.420 nan 0.000 0.282 110 P C -0.125 177.005 177.300 -0.283 0.000 1.327 110 P CA 0.197 63.019 63.100 -0.464 0.000 0.949 110 P CB 0.642 32.131 31.700 -0.351 0.000 1.445 111 S N -1.488 114.179 115.700 -0.055 0.000 2.382 111 S HA 0.296 4.767 4.470 0.002 0.000 0.228 111 S C -0.020 174.736 174.600 0.260 0.000 0.996 111 S CA -0.479 57.765 58.200 0.073 0.000 1.094 111 S CB -0.703 62.538 63.200 0.069 0.000 1.209 111 S HN -0.297 nan 8.310 nan 0.000 0.420 112 F N 2.041 121.999 119.950 0.013 0.000 2.293 112 F HA 0.034 4.562 4.527 0.002 0.000 0.300 112 F C 2.409 178.390 175.800 0.302 0.000 1.086 112 F CA 1.152 59.217 58.000 0.108 0.000 1.375 112 F CB -0.727 38.340 39.000 0.113 0.000 1.045 112 F HN 0.790 nan 8.300 nan 0.000 0.516 113 H N -0.941 118.310 119.070 0.301 0.000 2.293 113 H HA 0.034 4.592 4.556 0.002 0.000 0.300 113 H C 1.576 177.005 175.328 0.167 0.000 1.082 113 H CA 0.325 56.495 56.048 0.203 0.000 1.308 113 H CB -0.085 29.762 29.762 0.140 0.000 1.375 113 H HN 0.191 nan 8.280 nan 0.000 0.495 117 G N 0.766 109.673 108.800 0.177 0.000 2.699 117 G HA2 -0.247 3.714 3.960 0.002 0.000 0.198 117 G HA3 -0.247 3.714 3.960 0.002 0.000 0.198 117 G C -0.319 174.669 174.900 0.147 0.000 1.033 117 G CA -0.055 45.105 45.100 0.100 0.000 0.728 117 G HN 0.184 nan 8.290 nan 0.000 0.484 118 Y N 2.349 122.692 120.300 0.072 0.000 2.550 118 Y HA 0.413 4.965 4.550 0.002 0.000 0.343 118 Y C 1.397 177.452 175.900 0.259 0.000 1.245 118 Y CA 1.236 59.402 58.100 0.111 0.000 1.462 118 Y CB 0.299 38.801 38.460 0.069 0.000 1.340 118 Y HN 0.620 nan 8.280 nan 0.000 0.604 119 E N 1.276 121.399 120.200 -0.129 0.000 4.758 119 E HA -0.343 4.009 4.350 0.002 0.000 0.197 119 E C -0.342 176.300 176.600 0.071 0.000 1.539 119 E CA 1.628 57.963 56.400 -0.108 0.000 2.624 119 E CB -0.069 29.488 29.700 -0.238 0.000 2.123 119 E HN 0.672 nan 8.360 nan 0.000 0.412 120 K N -0.951 119.529 120.400 0.133 0.000 2.526 120 K HA 0.621 4.943 4.320 0.002 0.000 0.256 120 K C -0.778 176.071 176.600 0.414 0.000 1.035 120 K CA -0.739 55.703 56.287 0.258 0.000 1.011 120 K CB 1.230 33.831 32.500 0.168 0.000 1.343 120 K HN 0.203 nan 8.250 nan 0.000 0.510 121 V N 1.188 121.300 119.914 0.331 0.000 2.524 121 V HA 0.168 4.289 4.120 0.002 0.000 0.297 121 V C -0.444 175.807 176.094 0.262 0.000 1.035 121 V CA -0.671 61.829 62.300 0.335 0.000 0.867 121 V CB 1.622 33.615 31.823 0.283 0.000 1.004 121 V HN 0.963 nan 8.190 nan 0.000 0.426 122 S N 1.652 117.509 115.700 0.262 0.000 2.578 122 S HA 0.271 4.743 4.470 0.002 0.000 0.228 122 S C 0.408 175.166 174.600 0.263 0.000 1.022 122 S CA -0.209 58.117 58.200 0.209 0.000 0.967 122 S CB 0.613 63.888 63.200 0.125 0.000 0.914 122 S HN 0.646 nan 8.310 nan 0.000 0.515 123 S N 1.220 117.140 115.700 0.367 0.000 2.566 123 S HA 0.527 4.998 4.470 0.002 0.000 0.273 123 S C -1.193 173.736 174.600 0.549 0.000 1.157 123 S CA -0.643 57.851 58.200 0.490 0.000 0.938 123 S CB 2.326 65.780 63.200 0.424 0.000 1.087 123 S HN 0.190 nan 8.310 nan 0.000 0.474 124 V N 3.630 123.835 119.914 0.484 0.000 2.495 124 V HA 0.666 4.787 4.120 0.002 0.000 0.298 124 V C -0.757 175.497 176.094 0.267 0.000 1.031 124 V CA -0.693 61.724 62.300 0.195 0.000 0.871 124 V CB 1.460 33.143 31.823 -0.233 0.000 0.988 124 V HN 0.870 nan 8.190 nan 0.000 0.432 125 R N 4.580 125.120 120.500 0.067 0.000 2.239 125 R HA 0.599 4.940 4.340 0.002 0.000 0.332 125 R C -1.139 175.109 176.300 -0.087 0.000 0.988 125 R CA -0.465 55.593 56.100 -0.071 0.000 0.859 125 R CB 1.658 31.853 30.300 -0.175 0.000 1.148 125 R HN 0.720 nan 8.270 nan 0.000 0.482 126 V N 4.396 124.306 119.914 -0.007 0.000 2.270 126 V HA 0.074 4.195 4.120 0.002 0.000 0.263 126 V C 1.232 177.351 176.094 0.041 0.000 1.066 126 V CA -0.362 61.957 62.300 0.032 0.000 0.857 126 V CB 0.844 32.765 31.823 0.164 0.000 1.099 126 V HN 0.837 nan 8.190 nan 0.000 0.476 127 Q N 2.937 122.747 119.800 0.017 0.000 1.965 127 Q HA -0.051 4.291 4.340 0.002 0.000 0.200 127 Q C 0.855 176.884 176.000 0.047 0.000 0.981 127 Q CA 1.799 57.613 55.803 0.018 0.000 0.834 127 Q CB 0.397 29.139 28.738 0.006 0.000 0.900 127 Q HN 0.853 nan 8.270 nan 0.000 0.426 128 S N -2.293 113.467 115.700 0.100 0.000 2.618 128 S HA 0.758 5.229 4.470 0.002 0.000 0.277 128 S C -0.334 174.385 174.600 0.198 0.000 1.138 128 S CA -0.358 57.873 58.200 0.052 0.000 0.844 128 S CB 2.020 65.141 63.200 -0.132 0.000 1.127 128 S HN 0.732 nan 8.310 nan 0.000 0.474 129 G N 0.074 108.914 108.800 0.066 0.000 2.662 129 G HA2 0.193 4.154 3.960 0.002 0.000 0.686 129 G HA3 0.193 4.154 3.960 0.002 0.000 0.686 129 G C -0.801 174.108 174.900 0.016 0.000 1.271 129 G CA -0.539 44.596 45.100 0.058 0.000 0.816 129 G HN 1.114 nan 8.290 nan 0.000 0.608 130 T N 1.155 115.575 114.554 -0.223 0.000 2.791 130 T HA 0.620 4.972 4.350 0.002 0.000 0.288 130 T C -0.663 173.819 174.700 -0.362 0.000 0.999 130 T CA 0.008 62.034 62.100 -0.123 0.000 0.952 130 T CB 0.644 69.478 68.868 -0.056 0.000 0.938 130 T HN 0.556 nan 8.240 nan 0.000 0.444 131 W N 1.562 122.880 121.300 0.030 0.000 2.781 131 W HA 0.699 5.360 4.660 0.003 0.000 0.345 131 W C -0.590 175.917 176.519 -0.020 0.000 1.085 131 W CA -1.013 56.341 57.345 0.014 0.000 1.198 131 W CB 1.343 30.805 29.460 0.003 0.000 1.423 131 W HN 0.339 nan 8.180 nan 0.000 0.532 132 V N 2.941 123.006 119.914 0.252 0.000 2.385 132 V HA 0.668 4.789 4.120 0.002 0.000 0.277 132 V C 0.208 176.281 176.094 -0.035 0.000 1.012 132 V CA -0.408 61.902 62.300 0.017 0.000 0.832 132 V CB 0.172 31.940 31.823 -0.091 0.000 1.028 132 V HN 0.685 nan 8.190 nan 0.000 0.436 133 G N 4.973 113.727 108.800 -0.077 0.000 2.667 133 G HA2 0.430 4.392 3.960 0.002 0.000 0.250 133 G HA3 0.430 4.392 3.960 0.002 0.000 0.250 133 G C -1.341 173.428 174.900 -0.219 0.000 1.212 133 G CA 0.054 45.164 45.100 0.016 0.000 0.874 133 G HN 0.662 nan 8.290 nan 0.000 0.561 134 Y N -1.809 118.425 120.300 -0.109 0.000 2.562 134 Y HA 0.312 4.864 4.550 0.002 0.000 0.345 134 Y C 1.127 176.879 175.900 -0.246 0.000 1.045 134 Y CA -0.813 57.168 58.100 -0.198 0.000 1.028 134 Y CB 2.042 40.438 38.460 -0.106 0.000 1.297 134 Y HN 0.645 nan 8.280 nan 0.000 0.463 135 Q N 0.657 120.320 119.800 -0.229 0.000 1.975 135 Q HA -0.134 4.208 4.340 0.002 0.000 0.205 135 Q C -0.256 175.496 176.000 -0.412 0.000 0.990 135 Q CA 2.061 57.601 55.803 -0.438 0.000 0.845 135 Q CB -0.005 28.158 28.738 -0.958 0.000 0.913 135 Q HN 0.652 nan 8.270 nan 0.000 0.420 136 Y N -1.061 119.230 120.300 -0.015 0.000 2.613 136 Y HA 0.411 4.962 4.550 0.002 0.000 0.359 136 Y C -1.882 173.941 175.900 -0.128 0.000 1.289 136 Y CA -2.867 55.192 58.100 -0.069 0.000 1.460 136 Y CB -0.803 37.626 38.460 -0.052 0.000 1.622 136 Y HN 0.058 nan 8.280 nan 0.000 0.631 137 P HA 0.198 nan 4.420 nan 0.000 0.297 137 P C -0.293 176.863 177.300 -0.241 0.000 1.307 137 P CA -0.025 63.003 63.100 -0.119 0.000 0.773 137 P CB 0.386 32.041 31.700 -0.075 0.000 1.265 138 G N 0.144 108.699 108.800 -0.408 0.000 2.379 138 G HA2 -0.275 3.686 3.960 0.002 0.000 0.281 138 G HA3 -0.275 3.686 3.960 0.002 0.000 0.281 138 G C -0.565 173.968 174.900 -0.611 0.000 0.855 138 G CA 0.408 45.124 45.100 -0.639 0.000 1.105 138 G HN 0.480 nan 8.290 nan 0.000 0.482 139 Y N -3.453 116.631 120.300 -0.360 0.000 3.001 139 Y HA -0.212 4.339 4.550 0.002 0.000 0.187 139 Y C 0.888 176.630 175.900 -0.264 0.000 1.462 139 Y CA 1.026 58.703 58.100 -0.704 0.000 0.936 139 Y CB -1.944 36.088 38.460 -0.714 0.000 1.337 139 Y HN 0.749 nan 8.280 nan 0.000 0.428 140 R N -0.403 120.126 120.500 0.049 0.000 2.698 140 R HA 0.768 5.109 4.340 0.002 0.000 0.275 140 R C 0.616 177.017 176.300 0.168 0.000 1.001 140 R CA -0.428 55.768 56.100 0.160 0.000 0.896 140 R CB 2.457 32.849 30.300 0.153 0.000 1.218 140 R HN 0.683 nan 8.270 nan 0.000 0.462 141 G N 1.262 110.129 108.800 0.112 0.000 2.378 141 G HA2 -0.122 3.839 3.960 0.002 0.000 0.198 141 G HA3 -0.122 3.839 3.960 0.002 0.000 0.198 141 G C -1.599 173.169 174.900 -0.221 0.000 1.223 141 G CA -0.960 44.025 45.100 -0.192 0.000 1.088 141 G HN 0.364 nan 8.290 nan 0.000 0.530 142 L N 1.249 122.228 121.223 -0.407 0.000 2.453 142 L HA 0.538 4.880 4.340 0.002 0.000 0.261 142 L C 0.913 177.373 176.870 -0.683 0.000 1.179 142 L CA 0.405 54.966 54.840 -0.465 0.000 0.813 142 L CB 1.055 42.800 42.059 -0.524 0.000 1.110 142 L HN 0.656 nan 8.230 nan 0.000 0.466 143 Q N 2.109 121.499 119.800 -0.683 0.000 2.312 143 Q HA 0.486 4.827 4.340 0.002 0.000 0.263 143 Q C -1.817 173.752 176.000 -0.717 0.000 0.995 143 Q CA -0.464 54.863 55.803 -0.793 0.000 0.853 143 Q CB 1.861 30.296 28.738 -0.505 0.000 1.300 143 Q HN 0.371 nan 8.270 nan 0.000 0.448 144 Y N 1.050 121.177 120.300 -0.288 0.000 2.332 144 Y HA 0.302 4.853 4.550 0.002 0.000 0.326 144 Y C -0.577 175.228 175.900 -0.158 0.000 0.978 144 Y CA -0.980 57.053 58.100 -0.112 0.000 1.205 144 Y CB 0.888 39.399 38.460 0.086 0.000 1.131 144 Y HN 0.547 nan 8.280 nan 0.000 0.462 145 L N 5.198 126.454 121.223 0.056 0.000 2.505 145 L HA 0.233 4.575 4.340 0.002 0.000 0.279 145 L C -1.104 175.792 176.870 0.044 0.000 1.211 145 L CA -0.082 54.780 54.840 0.037 0.000 1.059 145 L CB -0.359 41.733 42.059 0.055 0.000 1.340 145 L HN 0.434 nan 8.230 nan 0.000 0.447 146 L N 5.084 126.294 121.223 -0.021 0.000 2.363 146 L HA 0.308 4.650 4.340 0.002 0.000 0.286 146 L C 0.504 177.491 176.870 0.195 0.000 1.106 146 L CA 0.097 54.882 54.840 -0.092 0.000 0.859 146 L CB -0.324 41.591 42.059 -0.240 0.000 1.223 146 L HN 0.609 nan 8.230 nan 0.000 0.446 147 E N 1.863 122.230 120.200 0.278 0.000 2.243 147 E HA 0.385 4.737 4.350 0.002 0.000 0.260 147 E C -0.517 176.251 176.600 0.280 0.000 0.985 147 E CA -1.295 55.264 56.400 0.265 0.000 0.858 147 E CB 1.355 31.172 29.700 0.195 0.000 1.210 147 E HN 0.196 nan 8.360 nan 0.000 0.411 148 K N 0.374 120.894 120.400 0.200 0.000 2.364 148 K HA -0.001 4.321 4.320 0.002 0.000 0.265 148 K C -0.288 176.379 176.600 0.111 0.000 1.189 148 K CA 1.054 57.427 56.287 0.143 0.000 1.224 148 K CB -0.648 31.904 32.500 0.087 0.000 0.813 148 K HN 0.679 nan 8.250 nan 0.000 0.490 149 G N 3.019 111.878 108.800 0.099 0.000 2.474 149 G HA2 0.250 4.212 3.960 0.002 0.000 0.234 149 G HA3 0.250 4.212 3.960 0.002 0.000 0.234 149 G C -1.914 172.971 174.900 -0.023 0.000 1.204 149 G CA -0.649 44.435 45.100 -0.026 0.000 0.939 149 G HN 0.537 nan 8.290 nan 0.000 0.491 150 D N -0.492 119.822 120.400 -0.144 0.000 2.419 150 D HA 0.367 5.008 4.640 0.002 0.000 0.219 150 D C -1.693 174.694 176.300 0.145 0.000 1.349 150 D CA -0.383 53.655 54.000 0.063 0.000 0.964 150 D CB 0.569 41.394 40.800 0.041 0.000 1.463 150 D HN 0.367 nan 8.370 nan 0.000 0.573 151 Y N 1.642 122.165 120.300 0.373 0.000 2.539 151 Y HA 0.219 4.770 4.550 0.002 0.000 0.352 151 Y C 1.614 177.745 175.900 0.384 0.000 1.004 151 Y CA -0.578 57.757 58.100 0.393 0.000 1.278 151 Y CB 0.790 39.562 38.460 0.520 0.000 1.136 151 Y HN 0.239 nan 8.280 nan 0.000 0.528 152 K N 1.020 121.549 120.400 0.216 0.000 2.211 152 K HA -0.091 4.230 4.320 0.002 0.000 0.203 152 K C -0.133 176.420 176.600 -0.078 0.000 1.050 152 K CA 1.364 57.556 56.287 -0.158 0.000 0.945 152 K CB 0.177 32.569 32.500 -0.179 0.000 0.732 152 K HN 0.590 nan 8.250 nan 0.000 0.451 153 D N -2.036 118.404 120.400 0.067 0.000 2.886 153 D HA 0.039 4.680 4.640 0.002 0.000 0.216 153 D C 0.516 176.780 176.300 -0.061 0.000 1.256 153 D CA -0.122 53.883 54.000 0.009 0.000 0.844 153 D CB 1.539 42.305 40.800 -0.057 0.000 1.669 153 D HN -0.087 nan 8.370 nan 0.000 0.513 154 S N 2.369 117.993 115.700 -0.127 0.000 2.457 154 S HA -0.333 4.139 4.470 0.002 0.000 0.269 154 S C 2.041 176.130 174.600 -0.851 0.000 1.139 154 S CA 2.619 60.520 58.200 -0.499 0.000 1.176 154 S CB -1.031 62.000 63.200 -0.282 0.000 1.088 154 S HN 0.676 nan 8.310 nan 0.000 0.443 155 G N 1.114 109.661 108.800 -0.422 0.000 2.459 155 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 155 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 155 G C 1.210 175.932 174.900 -0.296 0.000 1.183 155 G CA 1.116 46.020 45.100 -0.326 0.000 0.776 155 G HN 0.605 nan 8.290 nan 0.000 0.552 156 D N 0.440 120.757 120.400 -0.138 0.000 2.360 156 D HA -0.196 4.446 4.640 0.002 0.000 0.192 156 D C 1.658 178.169 176.300 0.352 0.000 1.025 156 D CA 1.514 55.585 54.000 0.118 0.000 0.903 156 D CB -0.245 40.726 40.800 0.285 0.000 0.900 156 D HN 0.570 nan 8.370 nan 0.000 0.452 157 F N -3.261 116.818 119.950 0.215 0.000 2.805 157 F HA 0.562 5.090 4.527 0.003 0.000 0.317 157 F C 1.197 176.939 175.800 -0.096 0.000 1.146 157 F CA 0.067 58.075 58.000 0.013 0.000 1.265 157 F CB 0.528 39.181 39.000 -0.579 0.000 0.992 157 F HN -0.062 nan 8.300 nan 0.000 0.511 158 G N 0.563 109.213 108.800 -0.250 0.000 2.179 158 G HA2 -0.132 3.830 3.960 0.002 0.000 0.260 158 G HA3 -0.132 3.830 3.960 0.002 0.000 0.260 158 G C 0.432 175.170 174.900 -0.269 0.000 0.977 158 G CA -0.141 44.891 45.100 -0.113 0.000 0.641 158 G HN 1.098 nan 8.290 nan 0.000 0.533 159 A N 0.394 122.670 122.820 -0.907 0.000 2.454 159 A HA 0.655 4.976 4.320 0.002 0.000 0.260 159 A C -0.565 176.836 177.584 -0.306 0.000 1.106 159 A CA -0.180 51.400 52.037 -0.763 0.000 0.780 159 A CB 0.705 19.073 19.000 -1.053 0.000 1.044 159 A HN 0.129 nan 8.150 nan 0.000 0.498 160 P HA 0.136 nan 4.420 nan 0.000 0.259 160 P C -0.256 177.028 177.300 -0.027 0.000 1.233 160 P CA 0.590 63.666 63.100 -0.040 0.000 0.827 160 P CB 0.587 32.298 31.700 0.019 0.000 1.154 161 Q N -0.600 119.193 119.800 -0.012 0.000 2.389 161 Q HA 0.378 4.719 4.340 0.002 0.000 0.277 161 Q C -2.734 173.266 176.000 -0.000 0.000 1.082 161 Q CA -2.185 53.626 55.803 0.014 0.000 0.810 161 Q CB 1.872 30.646 28.738 0.060 0.000 1.374 161 Q HN -0.135 nan 8.270 nan 0.000 0.422 162 P HA 0.163 nan 4.420 nan 0.000 0.212 162 P C -0.890 176.481 177.300 0.118 0.000 1.816 162 P CA 0.254 63.389 63.100 0.057 0.000 0.944 162 P CB 0.153 31.889 31.700 0.060 0.000 1.896 163 Q N 1.229 121.099 119.800 0.117 0.000 2.303 163 Q HA 0.390 4.732 4.340 0.002 0.000 0.267 163 Q C -1.522 174.545 176.000 0.113 0.000 1.011 163 Q CA -0.652 55.224 55.803 0.121 0.000 0.740 163 Q CB 1.510 30.311 28.738 0.105 0.000 1.250 163 Q HN -0.080 nan 8.270 nan 0.000 0.458 164 V N 3.789 123.731 119.914 0.048 0.000 2.444 164 V HA 0.278 4.399 4.120 0.002 0.000 0.294 164 V C 0.345 176.147 176.094 -0.487 0.000 1.022 164 V CA -0.495 61.724 62.300 -0.135 0.000 0.850 164 V CB 1.454 33.188 31.823 -0.149 0.000 0.992 164 V HN 0.872 nan 8.190 nan 0.000 0.426 165 Q N 1.818 121.319 119.800 -0.498 0.000 2.402 165 Q HA 0.286 4.628 4.340 0.002 0.000 0.231 165 Q C -0.026 175.518 176.000 -0.761 0.000 0.888 165 Q CA 0.376 55.856 55.803 -0.539 0.000 0.938 165 Q CB 1.172 29.788 28.738 -0.203 0.000 1.086 165 Q HN 0.819 nan 8.270 nan 0.000 0.543 166 S N -0.345 114.978 115.700 -0.628 0.000 2.535 166 S HA 0.482 4.954 4.470 0.002 0.000 0.272 166 S C -1.215 173.438 174.600 0.087 0.000 1.149 166 S CA -0.662 57.369 58.200 -0.281 0.000 0.888 166 S CB 2.512 65.533 63.200 -0.298 0.000 1.110 166 S HN 0.037 nan 8.310 nan 0.000 0.463 167 V N 2.151 122.261 119.914 0.327 0.000 3.126 167 V HA 0.948 5.069 4.120 0.002 0.000 0.314 167 V C -1.355 175.049 176.094 0.517 0.000 1.138 167 V CA -0.893 61.683 62.300 0.460 0.000 1.034 167 V CB 2.045 34.072 31.823 0.340 0.000 1.075 167 V HN 1.058 nan 8.190 nan 0.000 0.442 168 R N 3.127 123.936 120.500 0.514 0.000 2.634 168 R HA 0.577 4.918 4.340 0.002 0.000 0.263 168 R C -1.626 174.807 176.300 0.222 0.000 1.060 168 R CA -0.902 55.368 56.100 0.283 0.000 0.898 168 R CB 1.661 31.900 30.300 -0.102 0.000 1.253 168 R HN 0.776 nan 8.270 nan 0.000 0.461 169 R N 3.085 123.486 120.500 -0.165 0.000 2.668 169 R HA 0.502 4.843 4.340 0.002 0.000 0.279 169 R C -0.550 175.539 176.300 -0.352 0.000 0.976 169 R CA -0.743 54.960 56.100 -0.661 0.000 0.978 169 R CB 1.326 30.808 30.300 -1.364 0.000 1.133 169 R HN 0.595 nan 8.270 nan 0.000 0.484 170 I N 4.275 124.663 120.570 -0.304 0.000 2.385 170 I HA 0.258 4.429 4.170 0.002 0.000 0.294 170 I C 0.568 176.578 176.117 -0.178 0.000 0.988 170 I CA -0.486 60.713 61.300 -0.169 0.000 1.265 170 I CB 1.671 39.614 38.000 -0.095 0.000 1.388 170 I HN 0.827 nan 8.210 nan 0.000 0.480 171 R N 2.288 122.706 120.500 -0.138 0.000 2.582 171 R HA 0.426 4.768 4.340 0.002 0.000 0.453 171 R C -0.826 175.427 176.300 -0.079 0.000 0.969 171 R CA -0.548 55.477 56.100 -0.125 0.000 1.113 171 R CB 0.522 30.716 30.300 -0.176 0.000 1.507 171 R HN 0.402 nan 8.270 nan 0.000 0.587 172 D N 0.696 121.065 120.400 -0.052 0.000 2.477 172 D HA 0.554 5.195 4.640 0.002 0.000 0.234 172 D C -0.540 175.762 176.300 0.003 0.000 1.048 172 D CA -0.373 53.610 54.000 -0.029 0.000 0.959 172 D CB 2.074 42.860 40.800 -0.024 0.000 1.408 172 D HN -0.045 nan 8.370 nan 0.000 0.496 173 M N 1.182 120.788 119.600 0.010 0.000 2.365 173 M HA 0.090 4.572 4.480 0.002 0.000 0.288 173 M C -1.263 175.073 176.300 0.059 0.000 1.152 173 M CA -0.531 54.804 55.300 0.058 0.000 0.948 173 M CB 2.191 34.761 32.600 -0.050 0.000 1.729 173 M HN 0.108 nan 8.290 nan 0.000 0.487 174 Q N 2.318 122.202 119.800 0.141 0.000 2.211 174 Q HA 0.337 4.678 4.340 0.002 0.000 0.301 174 Q C -0.780 175.353 176.000 0.221 0.000 0.884 174 Q CA -0.141 55.734 55.803 0.120 0.000 1.115 174 Q CB 0.769 29.556 28.738 0.082 0.000 1.217 174 Q HN 0.675 nan 8.270 nan 0.000 0.451 371 R N 0.000 120.564 120.500 0.107 0.000 2.786 371 R HA 0.000 4.341 4.340 0.002 0.000 0.208 371 R CA 0.000 56.177 56.100 0.128 0.000 0.921 371 R CB 0.000 30.357 30.300 0.094 0.000 0.687 371 R HN 0.000 nan 8.270 nan 0.000 0.535