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 3abl_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 S N -2.893 112.801 115.700 -0.009 0.000 2.648 2 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 2 S C 0.999 175.598 174.600 -0.002 0.000 1.034 2 S CA 1.592 59.787 58.200 -0.007 0.000 1.376 2 S CB 0.068 63.254 63.200 -0.023 0.000 1.227 2 S HN 2.599 nan 8.310 nan 0.000 0.676 3 A N 1.310 124.125 122.820 -0.008 0.000 1.344 3 A HA -0.090 4.230 4.320 -0.000 0.000 0.222 3 A C 1.182 178.753 177.584 -0.022 0.000 0.391 3 A CA 1.843 53.870 52.037 -0.016 0.000 1.096 3 A CB -1.978 17.009 19.000 -0.021 0.000 1.468 3 A HN 2.040 nan 8.150 nan 0.000 0.722 4 A N -2.906 119.898 122.820 -0.028 0.000 2.404 4 A HA 0.313 4.633 4.320 -0.000 0.000 0.221 4 A C 0.434 177.992 177.584 -0.044 0.000 2.884 4 A CA 1.032 53.051 52.037 -0.031 0.000 1.609 4 A CB -1.072 17.912 19.000 -0.026 0.000 0.162 4 A HN 0.867 nan 8.150 nan 0.000 0.582 5 K N -1.208 119.158 120.400 -0.058 0.000 3.908 5 K HA 0.742 5.062 4.320 -0.000 0.000 0.232 5 K C 1.388 177.945 176.600 -0.072 0.000 1.059 5 K CA 0.003 56.235 56.287 -0.092 0.000 1.818 5 K CB 0.345 32.753 32.500 -0.154 0.000 2.817 5 K HN 0.584 nan 8.250 nan 0.000 0.754 6 G N -0.101 108.646 108.800 -0.089 0.000 4.105 6 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.172 6 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.172 6 G C 0.680 175.568 174.900 -0.019 0.000 1.315 6 G CA 0.506 45.580 45.100 -0.043 0.000 0.994 6 G HN 0.596 nan 8.290 nan 0.000 0.441 7 D N 1.189 121.525 120.400 -0.107 0.000 2.958 7 D HA -0.384 4.256 4.640 -0.000 0.000 0.309 7 D C 1.367 177.661 176.300 -0.010 0.000 1.093 7 D CA 2.534 56.475 54.000 -0.098 0.000 1.071 7 D CB -0.573 40.116 40.800 -0.184 0.000 1.220 7 D HN 0.478 nan 8.370 nan 0.000 0.496 8 H N -1.802 117.220 119.070 -0.081 0.000 3.486 8 H HA -0.235 4.321 4.556 -0.000 0.000 0.251 8 H C 1.455 176.773 175.328 -0.017 0.000 1.043 8 H CA 1.226 57.248 56.048 -0.045 0.000 1.205 8 H CB -1.470 28.269 29.762 -0.038 0.000 1.257 8 H HN 0.397 nan 8.280 nan 0.000 0.318 9 G N -0.566 108.274 108.800 0.066 0.000 2.459 9 G HA2 0.127 4.087 3.960 -0.000 0.000 0.217 9 G HA3 0.127 4.087 3.960 -0.000 0.000 0.217 9 G C 0.944 175.872 174.900 0.046 0.000 1.183 9 G CA 0.907 46.035 45.100 0.048 0.000 0.776 9 G HN 0.695 nan 8.290 nan 0.000 0.552 13 A N -0.235 122.693 122.820 0.180 0.000 1.933 13 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 13 A C 2.227 179.920 177.584 0.181 0.000 1.175 13 A CA 2.256 54.403 52.037 0.183 0.000 0.628 13 A CB -0.454 18.614 19.000 0.113 0.000 0.814 13 A HN 0.674 nan 8.150 nan 0.000 0.444 14 R N -0.914 119.666 120.500 0.133 0.000 2.081 14 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 14 R C 2.183 178.573 176.300 0.151 0.000 1.131 14 R CA 2.038 58.209 56.100 0.120 0.000 0.960 14 R CB -0.533 29.816 30.300 0.082 0.000 0.856 14 R HN 0.507 nan 8.270 nan 0.000 0.436 15 T N -0.399 114.213 114.554 0.098 0.000 2.674 15 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 15 T C 1.223 175.853 174.700 -0.116 0.000 1.039 15 T CA 1.687 63.770 62.100 -0.028 0.000 1.150 15 T CB -0.347 68.385 68.868 -0.226 0.000 0.864 15 T HN 0.444 nan 8.240 nan 0.000 0.427 16 W N 1.675 122.995 121.300 0.033 0.000 2.363 16 W HA -0.002 4.658 4.660 -0.000 0.000 0.296 16 W C 2.747 179.275 176.519 0.016 0.000 1.212 16 W CA 0.574 57.921 57.345 0.003 0.000 1.260 16 W CB -0.194 29.255 29.460 -0.019 0.000 1.131 16 W HN 0.077 nan 8.180 nan 0.000 0.530 17 R N 0.265 120.909 120.500 0.241 0.000 2.092 17 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 17 R C 2.164 178.614 176.300 0.251 0.000 1.119 17 R CA 1.506 57.716 56.100 0.183 0.000 0.970 17 R CB -1.100 29.335 30.300 0.226 0.000 0.864 17 R HN 0.292 nan 8.270 nan 0.000 0.440 18 F N 1.102 121.090 119.950 0.063 0.000 2.126 18 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 18 F C 2.017 177.816 175.800 -0.003 0.000 1.096 18 F CA 0.946 58.971 58.000 0.042 0.000 1.255 18 F CB 0.028 39.009 39.000 -0.031 0.000 0.997 18 F HN 0.043 nan 8.300 nan 0.000 0.479 19 L N -0.472 120.810 121.223 0.098 0.000 2.093 19 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 19 L C 2.329 179.210 176.870 0.018 0.000 1.085 19 L CA 1.448 56.255 54.840 -0.054 0.000 0.755 19 L CB -0.868 41.054 42.059 -0.228 0.000 0.904 19 L HN 0.120 nan 8.230 nan 0.000 0.435 20 T N -0.324 114.231 114.554 0.002 0.000 2.708 20 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 20 T C 1.536 176.102 174.700 -0.224 0.000 1.037 20 T CA 1.644 63.637 62.100 -0.178 0.000 1.146 20 T CB -0.291 68.338 68.868 -0.399 0.000 0.865 20 T HN 0.191 nan 8.240 nan 0.000 0.435 21 F N 0.448 120.457 119.950 0.098 0.000 2.416 21 F HA 0.256 4.783 4.527 -0.000 0.000 0.296 21 F C 2.529 178.383 175.800 0.091 0.000 1.099 21 F CA 0.256 58.301 58.000 0.076 0.000 1.427 21 F CB -0.018 39.013 39.000 0.052 0.000 1.079 21 F HN 0.221 nan 8.300 nan 0.000 0.536 22 G N -1.042 107.938 108.800 0.299 0.000 2.887 22 G HA2 0.110 4.070 3.960 -0.000 0.000 0.211 22 G HA3 0.110 4.070 3.960 -0.000 0.000 0.211 22 G C 1.033 176.004 174.900 0.117 0.000 1.152 22 G CA 0.360 45.608 45.100 0.248 0.000 0.769 22 G HN 0.252 nan 8.290 nan 0.000 0.541 23 L N -0.649 120.615 121.223 0.068 0.000 2.691 23 L HA 0.616 4.956 4.340 -0.000 0.000 0.185 23 L C 2.627 179.505 176.870 0.013 0.000 1.081 23 L CA 1.372 56.221 54.840 0.015 0.000 0.865 23 L CB -0.518 41.522 42.059 -0.032 0.000 1.370 23 L HN 0.012 nan 8.230 nan 0.000 0.488 24 A N 0.243 123.067 122.820 0.007 0.000 1.855 24 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 24 A C 2.138 179.721 177.584 -0.002 0.000 1.191 24 A CA 2.051 54.085 52.037 -0.004 0.000 0.613 24 A CB -0.958 18.033 19.000 -0.014 0.000 0.829 24 A HN 0.428 nan 8.150 nan 0.000 0.442 25 L N -0.694 120.531 121.223 0.005 0.000 2.093 25 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 25 L C -0.500 176.397 176.870 0.044 0.000 1.085 25 L CA 1.168 56.025 54.840 0.028 0.000 0.755 25 L CB -1.371 40.731 42.059 0.071 0.000 0.904 25 L HN 0.244 nan 8.230 nan 0.000 0.435 26 P HA -0.123 nan 4.420 nan 0.000 0.216 26 P C 1.784 179.090 177.300 0.011 0.000 1.150 26 P CA 1.283 64.407 63.100 0.040 0.000 0.837 26 P CB 0.129 31.858 31.700 0.048 0.000 0.786 27 S N -0.720 114.982 115.700 0.002 0.000 2.359 27 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 27 S C 1.986 176.567 174.600 -0.031 0.000 1.035 27 S CA 1.391 59.581 58.200 -0.016 0.000 1.018 27 S CB -1.292 61.898 63.200 -0.017 0.000 0.876 27 S HN -0.044 nan 8.310 nan 0.000 0.448 28 V N 2.049 121.947 119.914 -0.026 0.000 2.287 28 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 28 V C 2.659 178.724 176.094 -0.047 0.000 1.053 28 V CA 1.816 64.092 62.300 -0.041 0.000 1.027 28 V CB -1.285 30.523 31.823 -0.024 0.000 0.646 28 V HN 0.558 nan 8.190 nan 0.000 0.447 29 A N -0.351 122.458 122.820 -0.019 0.000 1.902 29 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 29 A C 2.228 179.790 177.584 -0.037 0.000 1.181 29 A CA 1.852 53.881 52.037 -0.014 0.000 0.623 29 A CB -0.557 18.453 19.000 0.016 0.000 0.818 29 A HN 0.499 nan 8.150 nan 0.000 0.443 30 L N -0.798 120.402 121.223 -0.038 0.000 1.989 30 L HA -0.298 4.042 4.340 -0.000 0.000 0.211 30 L C 2.748 179.561 176.870 -0.094 0.000 1.071 30 L CA 1.752 56.560 54.840 -0.053 0.000 0.749 30 L CB -0.773 41.262 42.059 -0.039 0.000 0.890 30 L HN 0.482 nan 8.230 nan 0.000 0.431 31 C N -1.060 118.173 119.300 -0.110 0.000 2.422 31 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 31 C C 2.910 177.750 174.990 -0.250 0.000 1.305 31 C CA 1.287 60.207 59.018 -0.163 0.000 1.757 31 C CB -0.957 26.696 27.740 -0.145 0.000 1.962 31 C HN 0.550 nan 8.230 nan 0.000 0.499 32 T N 0.826 115.239 114.554 -0.236 0.000 2.812 32 T HA -0.067 4.283 4.350 -0.000 0.000 0.264 32 T C 1.872 176.408 174.700 -0.273 0.000 1.042 32 T CA 0.744 62.633 62.100 -0.351 0.000 1.140 32 T CB -0.214 68.540 68.868 -0.189 0.000 0.870 32 T HN 0.328 nan 8.240 nan 0.000 0.445 33 L N 2.175 123.323 121.223 -0.124 0.000 1.970 33 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 33 L C 2.487 179.286 176.870 -0.119 0.000 1.071 33 L CA 1.788 56.592 54.840 -0.061 0.000 0.751 33 L CB -1.123 40.914 42.059 -0.037 0.000 0.889 33 L HN 0.402 nan 8.230 nan 0.000 0.432 34 N N -0.762 117.823 118.700 -0.192 0.000 2.094 34 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 34 N C 1.665 176.926 175.510 -0.415 0.000 1.023 34 N CA 2.016 54.875 53.050 -0.319 0.000 0.857 34 N CB 0.228 38.542 38.487 -0.288 0.000 1.013 34 N HN 0.286 nan 8.380 nan 0.000 0.426 35 S N -0.553 114.933 115.700 -0.357 0.000 2.395 35 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 35 S C 0.229 174.800 174.600 -0.048 0.000 1.027 35 S CA 0.493 58.484 58.200 -0.348 0.000 0.965 35 S CB -0.196 62.596 63.200 -0.681 0.000 0.812 35 S HN 0.421 nan 8.310 nan 0.000 0.482 36 W N 1.986 123.251 121.300 -0.058 0.000 1.664 36 W HA 0.547 5.207 4.660 -0.000 0.000 0.428 36 W C 0.534 177.039 176.519 -0.023 0.000 0.726 36 W CA -0.561 56.767 57.345 -0.029 0.000 1.774 36 W CB 0.115 29.562 29.460 -0.022 0.000 1.801 36 W HN 0.233 nan 8.180 nan 0.000 0.243 37 L N -0.503 120.863 121.223 0.237 0.000 1.231 37 L HA -0.102 4.238 4.340 -0.000 0.000 0.068 37 L C 1.210 178.242 176.870 0.270 0.000 1.471 37 L CA 0.334 55.273 54.840 0.166 0.000 1.150 37 L CB -0.251 41.848 42.059 0.066 0.000 2.354 37 L HN 0.009 nan 8.230 nan 0.000 0.450 38 H N 1.031 120.153 119.070 0.086 0.000 2.556 38 H HA 0.299 4.855 4.556 -0.000 0.000 0.268 38 H C 1.878 177.270 175.328 0.108 0.000 0.996 38 H CA 0.653 56.745 56.048 0.072 0.000 1.157 38 H CB -0.447 29.341 29.762 0.043 0.000 1.355 38 H HN 0.590 nan 8.280 nan 0.000 0.597 39 S N 0.111 115.977 115.700 0.277 0.000 2.500 39 S HA -0.070 4.400 4.470 -0.000 0.000 0.210 39 S C 1.506 176.209 174.600 0.172 0.000 1.101 39 S CA 0.259 58.624 58.200 0.276 0.000 1.272 39 S CB -1.233 62.181 63.200 0.358 0.000 1.071 39 S HN 0.560 nan 8.310 nan 0.000 0.397 40 G N 3.186 112.033 108.800 0.078 0.000 2.838 40 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.339 40 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.339 40 G C -0.415 174.525 174.900 0.068 0.000 0.122 40 G CA 0.372 45.463 45.100 -0.015 0.000 1.244 40 G HN 0.753 nan 8.290 nan 0.000 0.533 41 H N 2.313 121.401 119.070 0.029 0.000 3.216 41 H HA 0.034 4.590 4.556 -0.000 0.000 0.283 41 H C 1.558 176.900 175.328 0.022 0.000 0.921 41 H CA 0.497 56.559 56.048 0.023 0.000 1.419 41 H CB 0.250 30.016 29.762 0.006 0.000 1.460 41 H HN 0.450 nan 8.280 nan 0.000 0.553 42 R N 2.496 123.090 120.500 0.156 0.000 2.491 42 R HA 0.008 4.348 4.340 -0.000 0.000 0.283 42 R C 0.738 177.076 176.300 0.064 0.000 1.072 42 R CA -0.351 55.803 56.100 0.090 0.000 1.048 42 R CB 0.912 31.258 30.300 0.076 0.000 0.983 42 R HN 0.596 nan 8.270 nan 0.000 0.450 43 E N 5.079 125.308 120.200 0.048 0.000 2.161 43 E HA -0.072 4.278 4.350 -0.000 0.000 0.263 43 E C -0.098 176.514 176.600 0.021 0.000 1.185 43 E CA -0.119 56.297 56.400 0.027 0.000 0.938 43 E CB 0.211 29.925 29.700 0.024 0.000 1.023 43 E HN 0.386 nan 8.360 nan 0.000 0.433 44 R N 5.086 125.582 120.500 -0.006 0.000 2.489 44 R HA -0.055 4.285 4.340 -0.000 0.000 0.287 44 R C -2.070 174.256 176.300 0.042 0.000 0.902 44 R CA -0.442 55.657 56.100 -0.002 0.000 1.136 44 R CB -0.105 30.109 30.300 -0.143 0.000 0.872 44 R HN 0.142 nan 8.270 nan 0.000 0.421 45 P HA 0.174 nan 4.420 nan 0.000 0.279 45 P C -0.784 176.656 177.300 0.233 0.000 1.252 45 P CA -0.530 62.660 63.100 0.150 0.000 0.811 45 P CB 1.117 32.907 31.700 0.150 0.000 1.035 46 A N 2.340 125.267 122.820 0.179 0.000 2.531 46 A HA 0.091 4.411 4.320 -0.000 0.000 0.236 46 A C -0.046 177.700 177.584 0.271 0.000 1.062 46 A CA -0.208 51.955 52.037 0.210 0.000 0.760 46 A CB -0.756 18.315 19.000 0.117 0.000 0.995 46 A HN 0.596 nan 8.150 nan 0.000 0.501 47 F N 2.575 122.633 119.950 0.181 0.000 2.504 47 F HA 0.521 5.048 4.527 -0.000 0.000 0.369 47 F C -0.130 175.634 175.800 -0.059 0.000 1.082 47 F CA -0.006 58.011 58.000 0.028 0.000 1.216 47 F CB 0.234 39.211 39.000 -0.040 0.000 1.108 47 F HN 0.390 nan 8.300 nan 0.000 0.554 48 I N 8.657 128.696 120.570 -0.886 0.000 2.447 48 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 48 I C -2.057 173.240 176.117 -1.367 0.000 1.023 48 I CA -2.017 58.661 61.300 -1.036 0.000 1.083 48 I CB 2.220 39.673 38.000 -0.912 0.000 1.245 48 I HN 0.444 nan 8.210 nan 0.000 0.434 49 P HA 0.064 nan 4.420 nan 0.000 0.225 49 P C -0.618 176.375 177.300 -0.512 0.000 1.768 49 P CA -0.307 62.328 63.100 -0.774 0.000 0.943 49 P CB -0.574 30.906 31.700 -0.366 0.000 1.936 50 Y N 0.750 120.849 120.300 -0.336 0.000 2.987 50 Y HA -0.155 4.395 4.550 -0.000 0.000 0.339 50 Y C 2.265 178.040 175.900 -0.208 0.000 1.272 50 Y CA 0.660 58.665 58.100 -0.158 0.000 1.562 50 Y CB -0.172 38.171 38.460 -0.194 0.000 1.253 50 Y HN 0.357 nan 8.280 nan 0.000 0.604 51 H N 2.145 121.355 119.070 0.233 0.000 2.551 51 H HA -0.057 4.499 4.556 -0.000 0.000 0.266 51 H C 1.457 176.866 175.328 0.136 0.000 0.977 51 H CA 1.156 57.285 56.048 0.134 0.000 1.163 51 H CB 0.282 30.112 29.762 0.114 0.000 1.381 51 H HN 0.782 nan 8.280 nan 0.000 0.581 52 H N -0.946 118.209 119.070 0.142 0.000 2.539 52 H HA 0.240 4.796 4.556 -0.000 0.000 0.269 52 H C 0.447 175.806 175.328 0.052 0.000 0.980 52 H CA -0.054 56.037 56.048 0.071 0.000 1.152 52 H CB 0.148 29.924 29.762 0.024 0.000 1.407 52 H HN 0.137 nan 8.280 nan 0.000 0.564 53 L N 0.379 121.445 121.223 -0.262 0.000 2.301 53 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 53 L C 0.247 177.082 176.870 -0.058 0.000 1.016 53 L CA -1.530 53.192 54.840 -0.197 0.000 0.821 53 L CB 1.532 43.429 42.059 -0.269 0.000 1.346 53 L HN -0.074 nan 8.230 nan 0.000 0.429 54 R N 0.840 121.341 120.500 0.001 0.000 3.251 54 R HA -0.136 4.204 4.340 -0.000 0.000 0.249 54 R C -0.648 175.666 176.300 0.022 0.000 0.949 54 R CA 0.341 56.465 56.100 0.040 0.000 0.645 54 R CB -1.997 28.333 30.300 0.050 0.000 1.065 54 R HN 0.307 nan 8.270 nan 0.000 0.452 55 I N 1.074 121.660 120.570 0.027 0.000 2.634 55 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 55 I C 0.797 176.878 176.117 -0.060 0.000 1.124 55 I CA 0.397 61.695 61.300 -0.002 0.000 1.417 55 I CB 0.675 38.683 38.000 0.013 0.000 1.396 55 I HN 0.168 nan 8.210 nan 0.000 0.571 56 R N 4.414 124.859 120.500 -0.092 0.000 2.625 56 R HA 0.215 4.555 4.340 -0.000 0.000 0.286 56 R C 0.467 176.680 176.300 -0.144 0.000 1.406 56 R CA -0.231 55.762 56.100 -0.178 0.000 1.052 56 R CB 1.270 31.479 30.300 -0.152 0.000 1.203 56 R HN 0.737 nan 8.270 nan 0.000 0.502 57 T N -2.150 112.306 114.554 -0.164 0.000 3.001 57 T HA 0.265 4.615 4.350 -0.000 0.000 0.251 57 T C 0.532 175.149 174.700 -0.139 0.000 1.040 57 T CA 0.070 62.102 62.100 -0.114 0.000 0.985 57 T CB 0.951 69.772 68.868 -0.078 0.000 1.011 57 T HN 0.307 nan 8.240 nan 0.000 0.509 58 K N 1.384 121.654 120.400 -0.217 0.000 2.569 58 K HA 0.485 4.805 4.320 -0.000 0.000 0.259 58 K C -3.266 173.120 176.600 -0.355 0.000 0.932 58 K CA -1.497 54.658 56.287 -0.221 0.000 0.833 58 K CB 1.785 34.183 32.500 -0.171 0.000 1.340 58 K HN -0.119 nan 8.250 nan 0.000 0.429 59 P HA 0.091 nan 4.420 nan 0.000 0.268 59 P C -0.833 176.225 177.300 -0.404 0.000 1.205 59 P CA 0.046 62.948 63.100 -0.331 0.000 0.771 59 P CB 0.255 31.845 31.700 -0.183 0.000 0.858 60 F N 0.225 119.908 119.950 -0.445 0.000 2.496 60 F HA 0.017 4.544 4.527 -0.000 0.000 0.344 60 F C 1.720 177.063 175.800 -0.761 0.000 1.155 60 F CA 0.366 57.847 58.000 -0.864 0.000 1.302 60 F CB 0.277 38.376 39.000 -1.503 0.000 1.159 60 F HN 0.244 nan 8.300 nan 0.000 0.595 61 S N 1.318 116.768 115.700 -0.417 0.000 2.743 61 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 61 S C -0.939 173.782 174.600 0.203 0.000 0.950 61 S CA -0.301 57.897 58.200 -0.004 0.000 0.976 61 S CB -0.769 62.549 63.200 0.196 0.000 0.779 61 S HN 0.559 nan 8.310 nan 0.000 0.487 62 W N -1.532 119.850 121.300 0.137 0.000 3.062 62 W HA 0.739 5.399 4.660 -0.000 0.000 0.336 62 W C 0.455 176.988 176.519 0.024 0.000 1.224 62 W CA -0.538 56.840 57.345 0.054 0.000 1.159 62 W CB -0.080 29.388 29.460 0.014 0.000 1.454 62 W HN 0.161 nan 8.180 nan 0.000 0.569 63 G N 1.950 110.862 108.800 0.187 0.000 2.566 63 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.280 63 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.280 63 G C 0.348 175.250 174.900 0.003 0.000 1.225 63 G CA 1.119 46.255 45.100 0.060 0.000 0.966 63 G HN 1.317 nan 8.290 nan 0.000 0.560 64 D N 1.109 121.506 120.400 -0.005 0.000 2.325 64 D HA 0.394 5.034 4.640 -0.000 0.000 0.225 64 D C 1.747 178.056 176.300 0.016 0.000 1.096 64 D CA 1.126 55.136 54.000 0.015 0.000 0.844 64 D CB -0.312 40.514 40.800 0.043 0.000 0.925 64 D HN 2.227 nan 8.370 nan 0.000 0.513 65 G N 0.905 109.688 108.800 -0.028 0.000 2.179 65 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 65 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 65 G C 0.854 175.774 174.900 0.033 0.000 0.977 65 G CA 0.353 45.409 45.100 -0.073 0.000 0.641 65 G HN 0.535 nan 8.290 nan 0.000 0.533 66 N N -0.368 118.413 118.700 0.135 0.000 2.159 66 N HA 0.224 4.964 4.740 -0.000 0.000 0.217 66 N C -0.010 175.545 175.510 0.075 0.000 1.223 66 N CA -0.000 53.105 53.050 0.092 0.000 0.896 66 N CB 0.419 38.889 38.487 -0.030 0.000 1.064 66 N HN 0.517 nan 8.380 nan 0.000 0.518 67 H N -0.730 118.380 119.070 0.066 0.000 2.495 67 H HA 0.344 4.900 4.556 -0.000 0.000 0.348 67 H C 0.146 175.399 175.328 -0.126 0.000 1.113 67 H CA -0.587 55.420 56.048 -0.068 0.000 1.195 67 H CB 1.493 31.152 29.762 -0.172 0.000 1.521 67 H HN 0.056 nan 8.280 nan 0.000 0.509 68 T N -0.699 113.855 114.554 -0.000 0.000 2.766 68 T HA -0.008 4.342 4.350 -0.000 0.000 0.295 68 T C 1.233 175.991 174.700 0.097 0.000 1.024 68 T CA -0.374 61.630 62.100 -0.161 0.000 1.018 68 T CB 0.497 69.372 68.868 0.012 0.000 1.002 68 T HN 0.509 nan 8.240 nan 0.000 0.532 69 F N 0.098 119.904 119.950 -0.241 0.000 2.186 69 F HA 0.226 4.753 4.527 -0.000 0.000 0.299 69 F C 1.165 176.505 175.800 -0.767 0.000 1.090 69 F CA 0.809 58.352 58.000 -0.761 0.000 1.307 69 F CB 0.018 38.269 39.000 -1.248 0.000 1.019 69 F HN 0.558 nan 8.300 nan 0.000 0.489 70 F N -0.764 119.254 119.950 0.114 0.000 2.983 70 F HA 0.162 4.689 4.527 -0.000 0.000 0.307 70 F C 0.069 175.913 175.800 0.074 0.000 1.218 70 F CA -0.763 57.270 58.000 0.057 0.000 1.323 70 F CB -0.916 38.130 39.000 0.078 0.000 0.989 70 F HN -0.166 nan 8.300 nan 0.000 0.509 71 H N 1.871 121.012 119.070 0.119 0.000 3.157 71 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 71 H C 0.100 175.502 175.328 0.123 0.000 0.961 71 H CA 0.359 56.485 56.048 0.129 0.000 1.428 71 H CB 0.291 30.155 29.762 0.170 0.000 1.459 71 H HN 0.198 nan 8.280 nan 0.000 0.566 72 N N 6.613 125.098 118.700 -0.358 0.000 2.501 72 N HA 0.179 4.919 4.740 -0.000 0.000 0.245 72 N C -2.111 173.153 175.510 -0.410 0.000 0.974 72 N CA -2.531 50.365 53.050 -0.256 0.000 0.941 72 N CB 1.445 39.865 38.487 -0.111 0.000 1.122 72 N HN 0.397 nan 8.380 nan 0.000 0.507 73 P HA -0.131 nan 4.420 nan 0.000 0.217 73 P C 1.309 178.607 177.300 -0.004 0.000 1.148 73 P CA 0.928 63.999 63.100 -0.048 0.000 0.828 73 P CB 0.409 32.194 31.700 0.141 0.000 0.783 74 R N -0.049 120.416 120.500 -0.058 0.000 2.081 74 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 74 R C 1.718 177.990 176.300 -0.046 0.000 1.131 74 R CA 2.042 58.092 56.100 -0.084 0.000 0.960 74 R CB -0.498 29.712 30.300 -0.149 0.000 0.856 74 R HN 0.236 nan 8.270 nan 0.000 0.436 75 V N -3.082 116.838 119.914 0.009 0.000 3.502 75 V HA 0.288 4.408 4.120 -0.000 0.000 0.288 75 V C -0.394 175.819 176.094 0.199 0.000 1.461 75 V CA -0.377 61.994 62.300 0.117 0.000 1.029 75 V CB 0.390 32.229 31.823 0.027 0.000 0.843 75 V HN -0.004 nan 8.190 nan 0.000 0.438 76 N N 3.627 122.369 118.700 0.069 0.000 2.558 76 N HA 0.484 5.224 4.740 -0.000 0.000 0.242 76 N C -2.989 172.527 175.510 0.010 0.000 0.979 76 N CA -1.271 51.791 53.050 0.021 0.000 0.931 76 N CB 1.602 40.062 38.487 -0.046 0.000 1.122 76 N HN 0.354 nan 8.380 nan 0.000 0.508 77 P HA 0.192 nan 4.420 nan 0.000 0.274 77 P C 0.285 177.475 177.300 -0.183 0.000 1.237 77 P CA -0.349 62.475 63.100 -0.460 0.000 0.793 77 P CB 1.341 32.438 31.700 -1.005 0.000 0.977 78 L N 2.863 123.947 121.223 -0.232 0.000 2.475 78 L HA 0.159 4.499 4.340 -0.000 0.000 0.253 78 L C -1.021 175.739 176.870 -0.182 0.000 1.198 78 L CA -1.790 52.930 54.840 -0.200 0.000 0.814 78 L CB -0.341 41.562 42.059 -0.259 0.000 1.134 78 L HN 0.227 nan 8.230 nan 0.000 0.478 79 P HA -0.160 nan 4.420 nan 0.000 0.217 79 P C 1.186 178.505 177.300 0.033 0.000 1.148 79 P CA 1.404 64.513 63.100 0.015 0.000 0.828 79 P CB 0.000 31.687 31.700 -0.022 0.000 0.783 80 T N -5.406 109.075 114.554 -0.121 0.000 3.100 80 T HA 0.470 4.820 4.350 -0.000 0.000 0.253 80 T C 0.923 175.361 174.700 -0.437 0.000 1.118 80 T CA 0.245 62.263 62.100 -0.138 0.000 1.058 80 T CB -0.192 68.615 68.868 -0.103 0.000 0.953 80 T HN 0.297 nan 8.240 nan 0.000 0.515 81 G N 0.251 108.472 108.800 -0.964 0.000 2.331 81 G HA2 0.126 4.086 3.960 -0.000 0.000 0.402 81 G HA3 0.126 4.086 3.960 -0.000 0.000 0.402 81 G C -1.344 173.047 174.900 -0.847 0.000 1.275 81 G CA -1.183 42.874 45.100 -1.738 0.000 1.003 81 G HN 0.234 nan 8.290 nan 0.000 0.500 82 Y N 1.376 121.377 120.300 -0.498 0.000 2.578 82 Y HA 0.369 4.919 4.550 -0.000 0.000 0.339 82 Y C 1.550 177.374 175.900 -0.127 0.000 1.231 82 Y CA 0.581 58.558 58.100 -0.205 0.000 1.461 82 Y CB 0.497 38.892 38.460 -0.108 0.000 1.323 82 Y HN 0.511 nan 8.280 nan 0.000 0.590 83 E N 2.494 122.778 120.200 0.139 0.000 2.383 83 E HA 0.073 4.423 4.350 -0.000 0.000 0.264 83 E C -0.183 176.466 176.600 0.082 0.000 1.050 83 E CA -0.898 55.561 56.400 0.097 0.000 0.896 83 E CB 0.653 30.450 29.700 0.161 0.000 0.982 83 E HN 0.385 nan 8.360 nan 0.000 0.424 84 K N 0.000 120.430 120.400 0.051 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.309 56.287 0.036 0.000 0.838 84 K CB 0.000 32.515 32.500 0.025 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543