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 2wwm_1_C DATA FIRST_RESID 9 DATA SEQUENCE GSPPCFLRFP RPVRVVSGAE AELKCVVLGE PPPVVVWEKG GQQLAASERL DATA SEQUENCE SFPADGAEHG LLLTAALPTD AGVYVCRARN AAGEAYAAAA VTVLEPPA 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 9 G C 0.000 174.885 174.900 -0.025 0.000 0.946 9 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 10 S N 2.329 118.009 115.700 -0.033 0.000 2.706 10 S HA 0.666 5.137 4.470 0.002 0.000 0.270 10 S C -3.077 171.492 174.600 -0.052 0.000 1.163 10 S CA -0.689 57.489 58.200 -0.037 0.000 1.042 10 S CB 2.247 65.426 63.200 -0.036 0.000 1.079 10 S HN 0.457 nan 8.310 nan 0.000 0.474 11 P HA 0.387 nan 4.420 nan 0.000 0.273 11 P C -2.870 174.367 177.300 -0.105 0.000 1.250 11 P CA -1.422 61.636 63.100 -0.069 0.000 0.793 11 P CB -0.748 30.923 31.700 -0.048 0.000 1.011 12 P HA 0.168 nan 4.420 nan 0.000 0.275 12 P C -0.566 176.579 177.300 -0.258 0.000 1.228 12 P CA 0.043 62.999 63.100 -0.240 0.000 0.786 12 P CB 0.239 31.750 31.700 -0.315 0.000 0.927 13 C N 0.555 119.650 119.300 -0.341 0.000 3.239 13 C HA 0.626 5.087 4.460 0.002 0.000 0.329 13 C C -1.289 173.440 174.990 -0.435 0.000 1.252 13 C CA -1.110 57.729 59.018 -0.299 0.000 1.323 13 C CB 0.141 27.825 27.740 -0.093 0.000 1.663 13 C HN 0.327 nan 8.230 nan 0.000 0.487 14 F N 2.323 122.136 119.950 -0.229 0.000 2.404 14 F HA 0.484 5.012 4.527 0.001 0.000 0.358 14 F C 1.121 176.588 175.800 -0.555 0.000 1.120 14 F CA -0.550 57.152 58.000 -0.496 0.000 1.144 14 F CB 1.291 39.753 39.000 -0.896 0.000 1.133 14 F HN 0.698 nan 8.300 nan 0.000 0.495 15 L N 3.865 124.964 121.223 -0.206 0.000 2.023 15 L HA 0.108 4.449 4.340 0.002 0.000 0.205 15 L C 0.722 177.483 176.870 -0.181 0.000 1.073 15 L CA 1.669 56.429 54.840 -0.134 0.000 0.745 15 L CB -0.158 41.864 42.059 -0.061 0.000 0.900 15 L HN 0.407 nan 8.230 nan 0.000 0.435 16 R N -0.994 119.400 120.500 -0.177 0.000 2.562 16 R HA 0.384 4.725 4.340 0.002 0.000 0.298 16 R C -1.331 174.847 176.300 -0.202 0.000 0.961 16 R CA -0.699 55.339 56.100 -0.103 0.000 0.881 16 R CB 1.187 31.504 30.300 0.029 0.000 1.159 16 R HN -0.074 nan 8.270 nan 0.000 0.450 17 F N 2.551 122.535 119.950 0.057 0.000 2.397 17 F HA 0.343 4.871 4.527 0.002 0.000 0.331 17 F C -1.491 174.294 175.800 -0.024 0.000 1.090 17 F CA -2.532 55.430 58.000 -0.064 0.000 1.065 17 F CB 0.729 39.664 39.000 -0.108 0.000 1.184 17 F HN 0.249 nan 8.300 nan 0.000 0.499 18 P HA 0.147 nan 4.420 nan 0.000 0.271 18 P C -0.777 176.604 177.300 0.134 0.000 1.233 18 P CA -0.053 63.143 63.100 0.159 0.000 0.764 18 P CB 0.506 32.333 31.700 0.212 0.000 0.825 19 R N 4.397 124.967 120.500 0.116 0.000 2.536 19 R HA 0.456 4.797 4.340 0.002 0.000 0.279 19 R C -1.962 174.379 176.300 0.069 0.000 1.001 19 R CA -1.944 54.205 56.100 0.082 0.000 1.027 19 R CB 0.384 30.726 30.300 0.069 0.000 1.096 19 R HN 0.411 nan 8.270 nan 0.000 0.502 20 P HA 0.048 nan 4.420 nan 0.000 0.271 20 P C -0.713 176.605 177.300 0.031 0.000 1.218 20 P CA -0.189 62.941 63.100 0.050 0.000 0.780 20 P CB 0.883 32.610 31.700 0.045 0.000 0.901 21 V N 0.497 120.423 119.914 0.020 0.000 2.735 21 V HA 0.662 4.783 4.120 0.002 0.000 0.310 21 V C -0.255 175.843 176.094 0.007 0.000 1.061 21 V CA -1.088 61.214 62.300 0.003 0.000 0.913 21 V CB 2.258 34.067 31.823 -0.023 0.000 1.005 21 V HN 0.393 nan 8.190 nan 0.000 0.428 22 R N 2.402 122.904 120.500 0.005 0.000 2.371 22 R HA 0.789 5.130 4.340 0.002 0.000 0.312 22 R C -1.176 175.124 176.300 -0.001 0.000 0.980 22 R CA -0.463 55.642 56.100 0.007 0.000 0.867 22 R CB 2.107 32.413 30.300 0.010 0.000 1.163 22 R HN 0.678 nan 8.270 nan 0.000 0.492 23 V N 3.231 123.143 119.914 -0.003 0.000 2.919 23 V HA 0.454 4.575 4.120 0.002 0.000 0.316 23 V C -0.544 175.547 176.094 -0.005 0.000 1.077 23 V CA -0.948 61.347 62.300 -0.009 0.000 0.977 23 V CB 2.439 34.249 31.823 -0.021 0.000 1.039 23 V HN 0.489 nan 8.190 nan 0.000 0.441 24 V N 5.200 125.110 119.914 -0.007 0.000 2.583 24 V HA 0.413 4.534 4.120 0.002 0.000 0.287 24 V C 0.743 176.833 176.094 -0.006 0.000 1.051 24 V CA 0.434 62.731 62.300 -0.005 0.000 1.010 24 V CB 1.577 33.397 31.823 -0.005 0.000 0.988 24 V HN 1.192 nan 8.190 nan 0.000 0.478 25 S N 4.913 120.611 115.700 -0.003 0.000 2.702 25 S HA 0.287 4.758 4.470 0.002 0.000 0.314 25 S C 1.346 175.942 174.600 -0.007 0.000 1.244 25 S CA 1.277 59.475 58.200 -0.003 0.000 1.058 25 S CB -0.466 62.734 63.200 -0.000 0.000 0.783 25 S HN 2.398 nan 8.310 nan 0.000 0.503 26 G N 2.776 111.569 108.800 -0.011 0.000 2.232 26 G HA2 -0.099 3.862 3.960 0.002 0.000 0.226 26 G HA3 -0.099 3.862 3.960 0.002 0.000 0.226 26 G C 0.274 175.162 174.900 -0.020 0.000 0.996 26 G CA 0.072 45.164 45.100 -0.014 0.000 0.626 26 G HN 1.354 nan 8.290 nan 0.000 0.509 27 A N 0.008 122.815 122.820 -0.022 0.000 2.247 27 A HA 0.742 5.063 4.320 0.002 0.000 0.301 27 A C 0.388 177.949 177.584 -0.038 0.000 1.142 27 A CA 0.406 52.427 52.037 -0.027 0.000 0.881 27 A CB 0.524 19.510 19.000 -0.023 0.000 1.241 27 A HN 0.507 nan 8.150 nan 0.000 0.507 28 E N -0.340 119.834 120.200 -0.043 0.000 2.289 28 E HA 0.488 4.839 4.350 0.002 0.000 0.278 28 E C -0.667 175.893 176.600 -0.068 0.000 1.032 28 E CA -0.300 56.065 56.400 -0.059 0.000 0.854 28 E CB 0.880 30.546 29.700 -0.056 0.000 1.046 28 E HN 0.696 nan 8.360 nan 0.000 0.409 29 A N 4.698 127.461 122.820 -0.095 0.000 2.335 29 A HA 0.352 4.673 4.320 0.002 0.000 0.304 29 A C -0.848 176.641 177.584 -0.159 0.000 1.118 29 A CA -0.640 51.329 52.037 -0.114 0.000 0.757 29 A CB 1.219 20.145 19.000 -0.123 0.000 1.188 29 A HN 0.721 nan 8.150 nan 0.000 0.460 30 E N 3.064 123.183 120.200 -0.136 0.000 2.218 30 E HA 0.584 4.935 4.350 0.002 0.000 0.263 30 E C -1.502 175.019 176.600 -0.131 0.000 0.879 30 E CA -0.481 55.831 56.400 -0.148 0.000 0.762 30 E CB 1.043 30.687 29.700 -0.093 0.000 1.166 30 E HN 0.674 nan 8.360 nan 0.000 0.415 31 L N 4.154 125.261 121.223 -0.195 0.000 2.312 31 L HA 0.502 4.843 4.340 0.002 0.000 0.281 31 L C -0.058 176.832 176.870 0.034 0.000 1.070 31 L CA -0.570 54.219 54.840 -0.085 0.000 0.805 31 L CB 1.181 43.147 42.059 -0.156 0.000 1.174 31 L HN 0.432 nan 8.230 nan 0.000 0.434 32 K N 2.676 123.155 120.400 0.132 0.000 2.397 32 K HA 0.606 4.927 4.320 0.002 0.000 0.253 32 K C -1.030 175.708 176.600 0.231 0.000 0.932 32 K CA -0.553 55.838 56.287 0.173 0.000 0.795 32 K CB 2.034 34.594 32.500 0.099 0.000 1.159 32 K HN 0.792 nan 8.250 nan 0.000 0.424 33 C N -0.693 118.782 119.300 0.292 0.000 3.108 33 C HA 0.858 5.319 4.460 0.002 0.000 0.321 33 C C -0.804 174.316 174.990 0.217 0.000 1.357 33 C CA -0.845 58.321 59.018 0.247 0.000 1.562 33 C CB 0.951 28.867 27.740 0.294 0.000 2.003 33 C HN 0.467 nan 8.230 nan 0.000 0.460 34 V N 1.347 121.358 119.914 0.163 0.000 2.623 34 V HA 0.684 4.805 4.120 0.002 0.000 0.304 34 V C -0.554 175.559 176.094 0.032 0.000 1.054 34 V CA -0.241 62.121 62.300 0.103 0.000 0.882 34 V CB 1.452 33.301 31.823 0.043 0.000 1.002 34 V HN 0.909 nan 8.190 nan 0.000 0.424 35 V N 5.959 125.873 119.914 0.001 0.000 2.680 35 V HA 0.634 4.755 4.120 0.002 0.000 0.309 35 V C -0.398 175.610 176.094 -0.144 0.000 1.052 35 V CA -0.539 61.636 62.300 -0.208 0.000 0.908 35 V CB 2.076 33.720 31.823 -0.299 0.000 1.001 35 V HN 0.671 nan 8.190 nan 0.000 0.431 36 L N 2.671 123.771 121.223 -0.205 0.000 2.333 36 L HA 1.052 5.393 4.340 0.002 0.000 0.263 36 L C 0.269 177.051 176.870 -0.147 0.000 1.014 36 L CA -0.418 54.344 54.840 -0.130 0.000 0.820 36 L CB 2.458 44.458 42.059 -0.098 0.000 1.352 36 L HN 0.908 nan 8.230 nan 0.000 0.421 37 G N 0.661 109.401 108.800 -0.100 0.000 2.339 37 G HA2 0.319 4.280 3.960 0.002 0.000 0.302 37 G HA3 0.319 4.280 3.960 0.002 0.000 0.302 37 G C -2.166 172.694 174.900 -0.067 0.000 1.425 37 G CA -0.693 44.350 45.100 -0.095 0.000 0.899 37 G HN 0.337 nan 8.290 nan 0.000 0.619 38 E N 0.621 120.786 120.200 -0.059 0.000 2.263 38 E HA 0.443 4.794 4.350 0.002 0.000 0.268 38 E C -2.562 174.012 176.600 -0.043 0.000 0.884 38 E CA -1.433 54.941 56.400 -0.044 0.000 0.766 38 E CB 2.664 32.344 29.700 -0.034 0.000 1.196 38 E HN 0.237 nan 8.360 nan 0.000 0.416 39 P HA 0.059 nan 4.420 nan 0.000 0.271 39 P C -2.501 174.771 177.300 -0.046 0.000 1.233 39 P CA -1.014 62.065 63.100 -0.036 0.000 0.795 39 P CB -0.392 31.290 31.700 -0.032 0.000 0.936 40 P HA 0.026 nan 4.420 nan 0.000 0.256 40 P C -2.203 175.064 177.300 -0.056 0.000 1.173 40 P CA -0.160 62.921 63.100 -0.032 0.000 0.768 40 P CB -1.044 30.655 31.700 -0.001 0.000 0.758 41 P HA -0.062 nan 4.420 nan 0.000 0.267 41 P C -0.338 176.865 177.300 -0.162 0.000 1.200 41 P CA 0.030 63.036 63.100 -0.157 0.000 0.772 41 P CB 0.353 31.907 31.700 -0.244 0.000 0.855 42 V N 4.045 123.863 119.914 -0.160 0.000 2.432 42 V HA 0.247 4.368 4.120 0.002 0.000 0.271 42 V C -0.455 175.483 176.094 -0.259 0.000 1.046 42 V CA -0.297 61.909 62.300 -0.156 0.000 0.945 42 V CB 0.598 32.361 31.823 -0.099 0.000 0.992 42 V HN 0.144 nan 8.190 nan 0.000 0.471 43 V N 7.537 127.246 119.914 -0.342 0.000 2.407 43 V HA 0.600 4.721 4.120 0.002 0.000 0.278 43 V C 0.308 176.209 176.094 -0.322 0.000 1.037 43 V CA 0.196 62.224 62.300 -0.454 0.000 0.900 43 V CB 1.297 32.669 31.823 -0.752 0.000 0.983 43 V HN 1.065 nan 8.190 nan 0.000 0.459 44 V N 1.589 121.288 119.914 -0.358 0.000 3.074 44 V HA 0.783 4.904 4.120 0.002 0.000 0.314 44 V C -1.462 174.428 176.094 -0.340 0.000 1.117 44 V CA -1.064 61.069 62.300 -0.278 0.000 1.014 44 V CB 2.173 33.888 31.823 -0.180 0.000 1.057 44 V HN 0.776 nan 8.190 nan 0.000 0.438 45 W N -0.135 121.024 121.300 -0.234 0.000 2.761 45 W HA 0.797 5.458 4.660 0.001 0.000 0.340 45 W C -0.233 176.303 176.519 0.028 0.000 1.072 45 W CA -0.171 57.149 57.345 -0.042 0.000 1.215 45 W CB 1.823 31.318 29.460 0.060 0.000 1.420 45 W HN 0.656 nan 8.180 nan 0.000 0.519 46 E N 2.129 122.520 120.200 0.319 0.000 2.272 46 E HA 0.452 4.803 4.350 0.002 0.000 0.269 46 E C -1.141 175.556 176.600 0.161 0.000 0.877 46 E CA -1.240 55.277 56.400 0.196 0.000 0.755 46 E CB 2.872 32.650 29.700 0.129 0.000 1.192 46 E HN 0.213 nan 8.360 nan 0.000 0.422 47 K N 0.692 121.125 120.400 0.056 0.000 2.468 47 K HA 0.442 4.763 4.320 0.002 0.000 0.252 47 K C 0.133 176.696 176.600 -0.061 0.000 0.932 47 K CA -0.163 56.061 56.287 -0.105 0.000 0.794 47 K CB 1.636 33.927 32.500 -0.349 0.000 1.241 47 K HN 0.671 nan 8.250 nan 0.000 0.428 48 G N 2.023 110.781 108.800 -0.071 0.000 2.203 48 G HA2 -0.265 3.696 3.960 0.002 0.000 0.263 48 G HA3 -0.265 3.696 3.960 0.002 0.000 0.263 48 G C 0.757 175.649 174.900 -0.012 0.000 1.012 48 G CA 0.767 45.843 45.100 -0.040 0.000 0.749 48 G HN 1.510 nan 8.290 nan 0.000 0.512 49 G N -2.049 106.751 108.800 0.001 0.000 2.179 49 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 49 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 49 G C 0.241 175.155 174.900 0.024 0.000 0.977 49 G CA 1.061 46.169 45.100 0.013 0.000 0.641 49 G HN 1.143 nan 8.290 nan 0.000 0.533 50 Q N -0.002 119.815 119.800 0.029 0.000 2.256 50 Q HA 0.450 4.791 4.340 0.002 0.000 0.257 50 Q C 0.156 176.194 176.000 0.063 0.000 0.936 50 Q CA -0.574 55.253 55.803 0.041 0.000 0.903 50 Q CB 1.637 30.398 28.738 0.039 0.000 1.263 50 Q HN 0.504 nan 8.270 nan 0.000 0.440 51 Q N 2.405 122.242 119.800 0.062 0.000 2.332 51 Q HA 0.212 4.553 4.340 0.002 0.000 0.263 51 Q C -1.175 174.884 176.000 0.099 0.000 0.979 51 Q CA -0.013 55.833 55.803 0.072 0.000 0.885 51 Q CB 0.528 29.291 28.738 0.042 0.000 1.218 51 Q HN 0.506 nan 8.270 nan 0.000 0.405 52 L N 3.106 124.417 121.223 0.147 0.000 2.307 52 L HA 0.661 5.002 4.340 0.002 0.000 0.282 52 L C -0.211 176.812 176.870 0.255 0.000 1.051 52 L CA -0.734 54.244 54.840 0.230 0.000 0.804 52 L CB 1.525 43.811 42.059 0.379 0.000 1.197 52 L HN 0.715 nan 8.230 nan 0.000 0.431 53 A N 2.261 125.243 122.820 0.270 0.000 2.311 53 A HA 0.825 5.146 4.320 0.002 0.000 0.334 53 A C -0.127 177.684 177.584 0.379 0.000 1.139 53 A CA -0.602 51.608 52.037 0.288 0.000 0.830 53 A CB 1.292 20.388 19.000 0.160 0.000 1.234 53 A HN 0.758 nan 8.150 nan 0.000 0.483 54 A N 1.413 124.471 122.820 0.397 0.000 2.491 54 A HA 0.527 4.848 4.320 0.002 0.000 0.261 54 A C 0.840 178.457 177.584 0.056 0.000 1.101 54 A CA 0.489 52.623 52.037 0.162 0.000 0.772 54 A CB -0.697 18.402 19.000 0.165 0.000 1.043 54 A HN 1.775 nan 8.150 nan 0.000 0.501 55 S N 1.523 117.212 115.700 -0.019 0.000 2.795 55 S HA 0.509 4.980 4.470 0.002 0.000 0.308 55 S C 0.511 175.083 174.600 -0.046 0.000 1.098 55 S CA -0.520 57.672 58.200 -0.013 0.000 0.934 55 S CB 0.708 63.906 63.200 -0.004 0.000 1.300 55 S HN 0.554 nan 8.310 nan 0.000 0.566 56 E N 0.305 120.484 120.200 -0.035 0.000 2.481 56 E HA 0.078 4.429 4.350 0.002 0.000 0.195 56 E C 1.402 177.966 176.600 -0.060 0.000 1.047 56 E CA 0.339 56.714 56.400 -0.042 0.000 0.867 56 E CB 0.021 29.706 29.700 -0.025 0.000 0.858 56 E HN 0.613 nan 8.360 nan 0.000 0.513 57 R N -0.791 119.666 120.500 -0.071 0.000 2.287 57 R HA 0.207 4.548 4.340 0.002 0.000 0.197 57 R C 0.477 176.693 176.300 -0.141 0.000 0.900 57 R CA -0.144 55.904 56.100 -0.085 0.000 1.052 57 R CB 0.312 30.576 30.300 -0.059 0.000 1.117 57 R HN -0.135 nan 8.270 nan 0.000 0.568 58 L N 1.516 122.632 121.223 -0.179 0.000 2.305 58 L HA 0.563 4.904 4.340 0.002 0.000 0.284 58 L C -0.676 175.884 176.870 -0.516 0.000 1.013 58 L CA -0.350 54.297 54.840 -0.321 0.000 0.819 58 L CB 1.696 43.611 42.059 -0.240 0.000 1.227 58 L HN 0.275 nan 8.230 nan 0.000 0.417 59 S N 2.975 118.274 115.700 -0.668 0.000 2.667 59 S HA 0.745 5.216 4.470 0.002 0.000 0.292 59 S C -0.888 173.180 174.600 -0.887 0.000 1.126 59 S CA -0.576 57.217 58.200 -0.679 0.000 0.881 59 S CB 1.410 64.435 63.200 -0.290 0.000 1.132 59 S HN 0.302 nan 8.310 nan 0.000 0.492 60 F N 1.407 121.341 119.950 -0.026 0.000 2.622 60 F HA 0.415 4.943 4.527 0.001 0.000 0.338 60 F C -2.428 173.406 175.800 0.057 0.000 1.334 60 F CA -1.968 56.039 58.000 0.013 0.000 1.179 60 F CB 0.756 39.823 39.000 0.111 0.000 1.471 60 F HN 0.326 nan 8.300 nan 0.000 0.576 61 P HA 0.286 nan 4.420 nan 0.000 0.263 61 P C -0.611 176.742 177.300 0.089 0.000 1.195 61 P CA 0.236 63.380 63.100 0.073 0.000 0.762 61 P CB 1.362 33.070 31.700 0.014 0.000 0.799 62 A N 2.503 125.341 122.820 0.029 0.000 2.356 62 A HA 0.507 4.828 4.320 0.002 0.000 0.310 62 A C -0.868 176.635 177.584 -0.136 0.000 1.075 62 A CA -0.397 51.563 52.037 -0.127 0.000 0.746 62 A CB 1.164 20.112 19.000 -0.087 0.000 1.221 62 A HN 0.453 nan 8.150 nan 0.000 0.443 63 D N 1.891 122.175 120.400 -0.194 0.000 2.363 63 D HA 0.480 5.121 4.640 0.002 0.000 0.258 63 D C 1.014 177.235 176.300 -0.132 0.000 1.259 63 D CA 1.128 55.057 54.000 -0.118 0.000 0.921 63 D CB 0.641 41.400 40.800 -0.067 0.000 1.201 63 D HN 1.305 nan 8.370 nan 0.000 0.524 64 G N 2.921 111.646 108.800 -0.125 0.000 2.574 64 G HA2 -0.381 3.580 3.960 0.002 0.000 0.301 64 G HA3 -0.381 3.580 3.960 0.002 0.000 0.301 64 G C 1.244 176.076 174.900 -0.115 0.000 1.166 64 G CA 0.916 45.964 45.100 -0.087 0.000 0.971 64 G HN 0.912 nan 8.290 nan 0.000 0.542 65 A N 0.458 123.243 122.820 -0.058 0.000 2.014 65 A HA 0.323 4.644 4.320 0.002 0.000 0.218 65 A C 1.190 178.781 177.584 0.011 0.000 1.163 65 A CA 1.738 53.777 52.037 0.004 0.000 0.652 65 A CB -0.245 18.757 19.000 0.003 0.000 0.808 65 A HN 0.662 nan 8.150 nan 0.000 0.449 66 E N 0.858 121.007 120.200 -0.085 0.000 2.129 66 E HA 0.317 4.668 4.350 0.002 0.000 0.283 66 E C -1.126 175.389 176.600 -0.142 0.000 1.080 66 E CA -0.083 56.297 56.400 -0.034 0.000 0.867 66 E CB 0.307 29.994 29.700 -0.021 0.000 1.056 66 E HN 0.593 nan 8.360 nan 0.000 0.404 67 H N 0.588 119.737 119.070 0.132 0.000 2.621 67 H HA 0.659 5.216 4.556 0.001 0.000 0.360 67 H C 0.157 175.661 175.328 0.293 0.000 1.163 67 H CA -0.533 55.644 56.048 0.214 0.000 1.194 67 H CB 2.143 32.046 29.762 0.235 0.000 1.649 67 H HN 0.617 nan 8.280 nan 0.000 0.532 68 G N 0.559 109.609 108.800 0.418 0.000 2.672 68 G HA2 0.492 4.453 3.960 0.002 0.000 0.292 68 G HA3 0.492 4.453 3.960 0.002 0.000 0.292 68 G C -1.803 173.143 174.900 0.077 0.000 1.375 68 G CA -0.833 44.414 45.100 0.244 0.000 0.890 68 G HN 0.625 nan 8.290 nan 0.000 0.476 69 L N 0.761 121.780 121.223 -0.341 0.000 2.349 69 L HA 0.828 5.169 4.340 0.002 0.000 0.278 69 L C -1.590 175.015 176.870 -0.441 0.000 0.996 69 L CA -0.990 53.488 54.840 -0.603 0.000 0.825 69 L CB 1.665 42.949 42.059 -1.292 0.000 1.243 69 L HN 0.443 nan 8.230 nan 0.000 0.412 70 L N 5.641 126.622 121.223 -0.403 0.000 2.356 70 L HA 0.575 4.916 4.340 0.002 0.000 0.277 70 L C -1.291 175.398 176.870 -0.302 0.000 0.996 70 L CA -0.184 54.479 54.840 -0.295 0.000 0.822 70 L CB 1.771 43.704 42.059 -0.211 0.000 1.256 70 L HN 0.595 nan 8.230 nan 0.000 0.413 71 L N 4.359 125.439 121.223 -0.239 0.000 2.280 71 L HA 0.365 4.706 4.340 0.002 0.000 0.287 71 L C 1.358 178.150 176.870 -0.130 0.000 1.023 71 L CA -0.211 54.522 54.840 -0.180 0.000 0.819 71 L CB 1.765 43.732 42.059 -0.154 0.000 1.212 71 L HN 0.849 nan 8.230 nan 0.000 0.420 72 T N -0.242 114.244 114.554 -0.112 0.000 2.867 72 T HA 0.023 4.374 4.350 0.002 0.000 0.268 72 T C 0.699 175.361 174.700 -0.063 0.000 1.057 72 T CA 0.770 62.820 62.100 -0.083 0.000 1.136 72 T CB 0.093 68.917 68.868 -0.074 0.000 0.874 72 T HN 0.573 nan 8.240 nan 0.000 0.466 73 A N 0.600 123.386 122.820 -0.057 0.000 2.741 73 A HA 0.755 5.076 4.320 0.002 0.000 0.298 73 A C -0.011 177.554 177.584 -0.033 0.000 1.153 73 A CA -0.477 51.536 52.037 -0.040 0.000 0.816 73 A CB 0.299 19.280 19.000 -0.032 0.000 1.396 73 A HN 0.749 nan 8.150 nan 0.000 0.407 74 A N 2.924 125.724 122.820 -0.032 0.000 2.537 74 A HA 0.475 4.796 4.320 0.002 0.000 0.260 74 A C 0.354 177.936 177.584 -0.005 0.000 1.082 74 A CA 0.469 52.495 52.037 -0.020 0.000 0.765 74 A CB -0.326 18.662 19.000 -0.021 0.000 1.019 74 A HN 0.851 nan 8.150 nan 0.000 0.507 75 L N 3.983 125.210 121.223 0.006 0.000 2.439 75 L HA 0.246 4.587 4.340 0.002 0.000 0.259 75 L C -1.313 175.570 176.870 0.021 0.000 1.129 75 L CA -1.903 52.944 54.840 0.012 0.000 0.803 75 L CB 0.982 43.049 42.059 0.014 0.000 1.161 75 L HN 0.442 nan 8.230 nan 0.000 0.462 76 P HA -0.108 nan 4.420 nan 0.000 0.219 76 P C 1.342 178.659 177.300 0.028 0.000 1.150 76 P CA 1.087 64.200 63.100 0.022 0.000 0.814 76 P CB 0.059 31.768 31.700 0.015 0.000 0.787 77 T N -4.464 110.106 114.554 0.026 0.000 3.085 77 T HA -0.051 4.300 4.350 0.002 0.000 0.263 77 T C 1.321 176.046 174.700 0.041 0.000 1.127 77 T CA 0.703 62.818 62.100 0.026 0.000 1.103 77 T CB -0.785 68.094 68.868 0.018 0.000 0.921 77 T HN 0.006 nan 8.240 nan 0.000 0.510 78 D N 2.313 122.753 120.400 0.066 0.000 2.219 78 D HA 0.135 4.776 4.640 0.002 0.000 0.205 78 D C 1.322 177.734 176.300 0.186 0.000 0.970 78 D CA 0.686 54.767 54.000 0.134 0.000 0.851 78 D CB -0.510 40.364 40.800 0.123 0.000 0.943 78 D HN 0.657 nan 8.370 nan 0.000 0.488 79 A N 0.158 123.049 122.820 0.117 0.000 2.536 79 A HA 0.442 4.763 4.320 0.002 0.000 0.234 79 A C 1.105 178.747 177.584 0.097 0.000 1.076 79 A CA 0.918 53.027 52.037 0.120 0.000 0.769 79 A CB 0.037 19.077 19.000 0.066 0.000 1.020 79 A HN 0.386 nan 8.150 nan 0.000 0.508 80 G N -1.650 107.215 108.800 0.108 0.000 2.343 80 G HA2 0.311 4.272 3.960 0.002 0.000 0.562 80 G HA3 0.311 4.272 3.960 0.002 0.000 0.562 80 G C -0.974 173.974 174.900 0.079 0.000 1.269 80 G CA -0.381 44.739 45.100 0.033 0.000 1.011 80 G HN 1.520 nan 8.290 nan 0.000 0.498 81 V N 1.037 120.947 119.914 -0.005 0.000 2.383 81 V HA 0.565 4.686 4.120 0.002 0.000 0.275 81 V C -0.609 175.493 176.094 0.013 0.000 1.036 81 V CA -0.399 61.948 62.300 0.078 0.000 0.889 81 V CB 0.745 32.599 31.823 0.051 0.000 0.985 81 V HN 0.562 nan 8.190 nan 0.000 0.459 82 Y N 3.317 123.714 120.300 0.161 0.000 2.342 82 Y HA 0.572 5.123 4.550 0.002 0.000 0.334 82 Y C 0.177 176.256 175.900 0.298 0.000 1.067 82 Y CA -0.745 57.513 58.100 0.263 0.000 1.128 82 Y CB 1.845 40.496 38.460 0.318 0.000 1.200 82 Y HN 0.336 nan 8.280 nan 0.000 0.464 83 V N 3.211 123.360 119.914 0.391 0.000 2.384 83 V HA 0.213 4.334 4.120 0.002 0.000 0.287 83 V C -0.431 175.685 176.094 0.037 0.000 1.020 83 V CA -1.024 61.404 62.300 0.214 0.000 0.850 83 V CB 1.426 33.354 31.823 0.175 0.000 0.987 83 V HN 0.949 nan 8.190 nan 0.000 0.436 84 C N 7.455 126.585 119.300 -0.284 0.000 2.303 84 C HA 0.586 5.047 4.460 0.002 0.000 0.341 84 C C 0.384 175.155 174.990 -0.366 0.000 1.244 84 C CA -0.586 57.949 59.018 -0.805 0.000 1.765 84 C CB -0.484 26.642 27.740 -1.022 0.000 2.379 84 C HN 0.988 nan 8.230 nan 0.000 0.530 85 R N 4.835 125.056 120.500 -0.465 0.000 2.343 85 R HA 0.667 5.008 4.340 0.002 0.000 0.320 85 R C -0.702 175.293 176.300 -0.508 0.000 0.956 85 R CA -0.154 55.617 56.100 -0.549 0.000 0.836 85 R CB 1.090 31.099 30.300 -0.485 0.000 1.151 85 R HN 0.861 nan 8.270 nan 0.000 0.450 86 A N 4.461 126.971 122.820 -0.516 0.000 2.318 86 A HA 0.564 4.885 4.320 0.002 0.000 0.317 86 A C -0.923 176.428 177.584 -0.389 0.000 1.159 86 A CA -0.772 50.980 52.037 -0.473 0.000 0.799 86 A CB 1.141 19.784 19.000 -0.595 0.000 1.194 86 A HN 0.776 nan 8.150 nan 0.000 0.479 87 R N 2.379 122.701 120.500 -0.297 0.000 2.575 87 R HA 0.604 4.945 4.340 0.002 0.000 0.293 87 R C -0.788 175.416 176.300 -0.161 0.000 0.983 87 R CA -0.285 55.690 56.100 -0.209 0.000 0.887 87 R CB 1.116 31.312 30.300 -0.172 0.000 1.184 87 R HN 0.913 nan 8.270 nan 0.000 0.445 88 N N 2.618 121.242 118.700 -0.127 0.000 3.102 88 N HA 0.341 5.082 4.740 0.002 0.000 0.299 88 N C -0.002 175.467 175.510 -0.068 0.000 1.482 88 N CA -0.325 52.670 53.050 -0.092 0.000 0.785 88 N CB 0.653 39.086 38.487 -0.090 0.000 1.680 88 N HN 0.444 nan 8.380 nan 0.000 0.594 89 A N -0.550 122.239 122.820 -0.051 0.000 2.024 89 A HA 0.092 4.413 4.320 0.002 0.000 0.220 89 A C 1.884 179.447 177.584 -0.034 0.000 1.164 89 A CA 2.252 54.266 52.037 -0.038 0.000 0.643 89 A CB -1.298 17.683 19.000 -0.030 0.000 0.806 89 A HN 0.885 nan 8.150 nan 0.000 0.451 90 A N -1.914 120.882 122.820 -0.040 0.000 2.081 90 A HA 0.502 4.823 4.320 0.002 0.000 0.214 90 A C 1.257 178.821 177.584 -0.032 0.000 1.158 90 A CA 1.461 53.478 52.037 -0.034 0.000 0.724 90 A CB -0.306 18.672 19.000 -0.037 0.000 0.826 90 A HN 1.622 nan 8.150 nan 0.000 0.463 91 G N -1.359 107.414 108.800 -0.045 0.000 2.323 91 G HA2 0.456 4.417 3.960 0.002 0.000 0.291 91 G HA3 0.456 4.417 3.960 0.002 0.000 0.291 91 G C -1.869 172.990 174.900 -0.068 0.000 1.278 91 G CA -0.660 44.417 45.100 -0.037 0.000 0.860 91 G HN 0.166 nan 8.290 nan 0.000 0.504 92 E N -0.842 119.328 120.200 -0.049 0.000 2.317 92 E HA 0.642 4.993 4.350 0.002 0.000 0.270 92 E C -0.586 175.965 176.600 -0.081 0.000 0.885 92 E CA -0.893 55.436 56.400 -0.117 0.000 0.760 92 E CB 2.571 32.223 29.700 -0.081 0.000 1.227 92 E HN 0.906 nan 8.360 nan 0.000 0.434 93 A N 2.383 125.072 122.820 -0.218 0.000 2.355 93 A HA 0.695 5.016 4.320 0.002 0.000 0.317 93 A C -1.706 175.870 177.584 -0.014 0.000 1.094 93 A CA -0.487 51.530 52.037 -0.034 0.000 0.764 93 A CB 0.627 19.497 19.000 -0.217 0.000 1.230 93 A HN 0.576 nan 8.150 nan 0.000 0.448 94 Y N 0.355 120.826 120.300 0.284 0.000 2.485 94 Y HA 0.698 5.249 4.550 0.001 0.000 0.345 94 Y C 0.374 176.329 175.900 0.092 0.000 0.998 94 Y CA -0.283 57.931 58.100 0.189 0.000 1.059 94 Y CB 2.638 41.136 38.460 0.064 0.000 1.234 94 Y HN 0.988 nan 8.280 nan 0.000 0.461 95 A N 1.433 124.260 122.820 0.012 0.000 2.513 95 A HA 0.867 5.188 4.320 0.002 0.000 0.296 95 A C -1.602 175.921 177.584 -0.100 0.000 1.052 95 A CA -0.357 51.538 52.037 -0.237 0.000 0.714 95 A CB 0.818 19.258 19.000 -0.933 0.000 1.279 95 A HN 0.903 nan 8.150 nan 0.000 0.397 96 A N 0.756 123.570 122.820 -0.010 0.000 2.350 96 A HA 1.058 5.379 4.320 0.002 0.000 0.318 96 A C -0.076 177.574 177.584 0.110 0.000 1.132 96 A CA -0.161 51.928 52.037 0.086 0.000 0.811 96 A CB 1.550 20.604 19.000 0.091 0.000 1.313 96 A HN 2.661 nan 8.150 nan 0.000 0.454 97 A N -0.396 122.541 122.820 0.196 0.000 2.574 97 A HA 0.770 5.091 4.320 0.002 0.000 0.297 97 A C -0.405 177.308 177.584 0.214 0.000 1.062 97 A CA 0.102 52.241 52.037 0.170 0.000 0.686 97 A CB 0.968 20.066 19.000 0.164 0.000 1.285 97 A HN 2.369 nan 8.150 nan 0.000 0.403 98 A N 1.071 123.983 122.820 0.152 0.000 2.301 98 A HA 0.633 4.954 4.320 0.002 0.000 0.298 98 A C -0.263 177.408 177.584 0.144 0.000 1.185 98 A CA -0.347 51.786 52.037 0.161 0.000 0.830 98 A CB 0.391 19.450 19.000 0.098 0.000 1.112 98 A HN 1.318 nan 8.150 nan 0.000 0.508 99 V N 2.845 122.878 119.914 0.198 0.000 2.465 99 V HA 0.418 4.539 4.120 0.002 0.000 0.279 99 V C 0.324 176.479 176.094 0.102 0.000 1.045 99 V CA -0.115 62.255 62.300 0.118 0.000 0.938 99 V CB 1.424 33.323 31.823 0.127 0.000 0.986 99 V HN 0.936 nan 8.190 nan 0.000 0.467 100 T N 4.515 119.103 114.554 0.057 0.000 2.797 100 T HA 0.588 4.939 4.350 0.002 0.000 0.279 100 T C -0.401 174.318 174.700 0.031 0.000 0.991 100 T CA -0.438 61.689 62.100 0.045 0.000 0.979 100 T CB 1.596 70.483 68.868 0.032 0.000 0.943 100 T HN 0.340 nan 8.240 nan 0.000 0.444 101 V N 4.690 124.623 119.914 0.032 0.000 2.384 101 V HA 0.448 4.569 4.120 0.002 0.000 0.287 101 V C -0.256 175.848 176.094 0.016 0.000 1.020 101 V CA -0.862 61.450 62.300 0.021 0.000 0.850 101 V CB 1.369 33.208 31.823 0.026 0.000 0.987 101 V HN 0.748 nan 8.190 nan 0.000 0.436 102 L N 4.463 125.692 121.223 0.010 0.000 2.282 102 L HA 0.547 4.888 4.340 0.002 0.000 0.288 102 L C 0.246 177.119 176.870 0.005 0.000 1.033 102 L CA -0.400 54.444 54.840 0.008 0.000 0.807 102 L CB 1.767 43.830 42.059 0.006 0.000 1.209 102 L HN 0.654 nan 8.230 nan 0.000 0.423 103 E N 3.604 123.807 120.200 0.006 0.000 2.313 103 E HA 0.331 4.682 4.350 0.002 0.000 0.272 103 E C -2.148 174.454 176.600 0.003 0.000 1.038 103 E CA -1.723 54.679 56.400 0.004 0.000 0.863 103 E CB 0.810 30.513 29.700 0.005 0.000 1.060 103 E HN 0.373 nan 8.360 nan 0.000 0.402 104 P HA 0.093 nan 4.420 nan 0.000 0.269 104 P C -2.456 174.845 177.300 0.001 0.000 1.215 104 P CA -0.900 62.201 63.100 0.001 0.000 0.780 104 P CB -0.364 31.336 31.700 -0.000 0.000 0.898 105 P HA 0.071 nan 4.420 nan 0.000 0.261 105 P C -1.636 175.665 177.300 0.001 0.000 1.173 105 P CA 0.632 63.733 63.100 0.001 0.000 0.760 105 P CB 0.485 32.186 31.700 0.001 0.000 0.783 106 A N 0.000 122.821 122.820 0.002 0.000 2.254 106 A HA 0.000 4.321 4.320 0.002 0.000 0.244 106 A CA 0.000 52.038 52.037 0.001 0.000 0.836 106 A CB 0.000 19.001 19.000 0.002 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486