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 2i2u_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.295 176.300 -0.008 0.000 0.893 2 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 3 S N 0.570 116.263 115.700 -0.012 0.000 2.655 3 S HA 0.262 4.732 4.470 0.000 0.000 0.265 3 S C 0.850 175.446 174.600 -0.008 0.000 1.240 3 S CA -0.582 57.608 58.200 -0.017 0.000 0.986 3 S CB 0.828 64.015 63.200 -0.021 0.000 0.985 3 S HN 0.150 nan 8.310 nan 0.000 0.562 4 L N 0.286 121.504 121.223 -0.008 0.000 2.629 4 L HA 0.346 4.686 4.340 0.000 0.000 0.230 4 L C 0.797 177.669 176.870 0.004 0.000 1.151 4 L CA -0.085 54.758 54.840 0.006 0.000 0.924 4 L CB -1.986 40.081 42.059 0.013 0.000 1.137 4 L HN 0.787 nan 8.230 nan 0.000 0.457 5 K N 0.015 120.414 120.400 -0.002 0.000 1.751 5 K HA -0.246 4.074 4.320 0.000 0.000 0.134 5 K C 0.015 176.618 176.600 0.004 0.000 1.167 5 K CA 1.682 57.968 56.287 -0.001 0.000 0.330 5 K CB -1.114 31.384 32.500 -0.002 0.000 0.663 5 K HN 0.106 nan 8.250 nan 0.000 0.817 6 K N 1.086 121.490 120.400 0.007 0.000 3.205 6 K HA 0.365 4.685 4.320 0.000 0.000 0.202 6 K C -0.093 176.520 176.600 0.021 0.000 1.160 6 K CA 0.534 56.830 56.287 0.015 0.000 0.995 6 K CB 1.434 33.941 32.500 0.012 0.000 1.041 6 K HN 0.726 nan 8.250 nan 0.000 0.507 7 G N 1.972 110.788 108.800 0.027 0.000 4.836 7 G HA2 0.174 4.134 3.960 0.000 0.000 0.222 7 G HA3 0.174 4.134 3.960 0.000 0.000 0.222 7 G C -2.875 172.061 174.900 0.059 0.000 1.332 7 G CA -0.600 44.522 45.100 0.036 0.000 0.606 7 G HN -0.046 nan 8.290 nan 0.000 0.357 8 P HA 0.032 nan 4.420 nan 0.000 0.257 8 P C 0.263 177.674 177.300 0.186 0.000 1.189 8 P CA -0.045 63.110 63.100 0.093 0.000 0.780 8 P CB 0.133 31.857 31.700 0.041 0.000 0.772 9 F N 4.302 124.252 119.950 0.001 0.000 2.452 9 F HA -0.059 4.468 4.527 0.000 0.000 0.358 9 F C 1.104 176.911 175.800 0.011 0.000 1.141 9 F CA -0.353 57.648 58.000 0.001 0.000 1.004 9 F CB 0.211 39.206 39.000 -0.008 0.000 1.046 9 F HN 0.324 nan 8.300 nan 0.000 0.575 10 I N 2.990 123.749 120.570 0.315 0.000 2.617 10 I HA -0.118 4.052 4.170 0.000 0.000 0.256 10 I C -0.087 176.002 176.117 -0.045 0.000 1.167 10 I CA 0.306 61.680 61.300 0.122 0.000 1.469 10 I CB -0.621 37.482 38.000 0.172 0.000 1.098 10 I HN 0.575 nan 8.210 nan 0.000 0.436 11 D N -0.513 119.864 120.400 -0.039 0.000 10.847 11 D HA -0.163 4.477 4.640 0.000 0.000 0.350 11 D C 0.128 176.401 176.300 -0.044 0.000 3.129 11 D CA 0.310 54.167 54.000 -0.238 0.000 2.659 11 D CB -0.103 40.324 40.800 -0.622 0.000 1.194 11 D HN -0.085 nan 8.370 nan 0.000 0.939 12 L N 1.136 122.327 121.223 -0.053 0.000 2.609 12 L HA 0.074 4.414 4.340 0.000 0.000 0.230 12 L C 1.792 178.731 176.870 0.116 0.000 1.064 12 L CA 0.976 55.839 54.840 0.038 0.000 0.873 12 L CB -0.505 41.596 42.059 0.070 0.000 1.139 12 L HN 0.560 nan 8.230 nan 0.000 0.490 13 H N 0.928 120.017 119.070 0.031 0.000 2.426 13 H HA -0.145 4.411 4.556 0.000 0.000 0.298 13 H C 1.787 177.136 175.328 0.035 0.000 1.107 13 H CA 2.065 58.131 56.048 0.030 0.000 1.298 13 H CB -0.157 29.626 29.762 0.035 0.000 1.377 13 H HN 0.367 nan 8.280 nan 0.000 0.519 14 L N -2.389 118.918 121.223 0.140 0.000 2.500 14 L HA 0.206 4.546 4.340 0.000 0.000 0.219 14 L C 2.173 179.073 176.870 0.050 0.000 1.057 14 L CA 0.478 55.369 54.840 0.084 0.000 0.854 14 L CB -1.075 41.018 42.059 0.056 0.000 1.078 14 L HN 0.018 nan 8.230 nan 0.000 0.480 15 L N 0.443 121.690 121.223 0.041 0.000 2.034 15 L HA -0.291 4.049 4.340 0.000 0.000 0.217 15 L C 2.599 179.488 176.870 0.031 0.000 1.077 15 L CA 1.876 56.735 54.840 0.033 0.000 0.769 15 L CB -0.169 41.911 42.059 0.035 0.000 0.890 15 L HN 0.391 nan 8.230 nan 0.000 0.435 16 K N -0.839 119.586 120.400 0.042 0.000 2.209 16 K HA -0.166 4.154 4.320 0.000 0.000 0.204 16 K C 2.021 178.638 176.600 0.028 0.000 1.048 16 K CA 0.909 57.217 56.287 0.034 0.000 0.940 16 K CB 0.066 32.592 32.500 0.042 0.000 0.729 16 K HN 0.256 nan 8.250 nan 0.000 0.451 17 K N 0.604 121.025 120.400 0.034 0.000 2.044 17 K HA -0.038 4.282 4.320 0.000 0.000 0.204 17 K C 2.192 178.800 176.600 0.014 0.000 1.045 17 K CA 0.681 56.984 56.287 0.027 0.000 0.951 17 K CB -0.971 31.552 32.500 0.037 0.000 0.738 17 K HN 0.016 nan 8.250 nan 0.000 0.443 18 V N 2.060 121.981 119.914 0.012 0.000 2.332 18 V HA -0.220 3.900 4.120 0.000 0.000 0.248 18 V C 1.532 177.625 176.094 -0.002 0.000 1.055 18 V CA 1.999 64.299 62.300 0.001 0.000 1.038 18 V CB -0.181 31.644 31.823 0.003 0.000 0.651 18 V HN 0.207 nan 8.190 nan 0.000 0.450 19 E N 0.115 120.315 120.200 0.001 0.000 2.478 19 E HA -0.106 4.244 4.350 0.000 0.000 0.198 19 E C 2.043 178.641 176.600 -0.003 0.000 1.046 19 E CA 0.682 57.079 56.400 -0.005 0.000 0.870 19 E CB -0.251 29.446 29.700 -0.005 0.000 0.818 19 E HN 0.702 nan 8.360 nan 0.000 0.527 20 K N 0.151 120.552 120.400 0.002 0.000 2.137 20 K HA 0.089 4.409 4.320 0.000 0.000 0.202 20 K C 1.383 177.984 176.600 0.001 0.000 1.052 20 K CA 1.061 57.350 56.287 0.003 0.000 0.961 20 K CB 0.014 32.519 32.500 0.008 0.000 0.741 20 K HN 0.038 nan 8.250 nan 0.000 0.452 21 A N 2.601 125.420 122.820 -0.001 0.000 2.236 21 A HA 0.111 4.431 4.320 0.000 0.000 0.214 21 A C 1.708 179.289 177.584 -0.006 0.000 1.287 21 A CA 0.566 52.602 52.037 -0.003 0.000 0.909 21 A CB -0.937 18.059 19.000 -0.006 0.000 0.839 21 A HN 0.241 nan 8.150 nan 0.000 0.486 22 V N -1.646 118.265 119.914 -0.006 0.000 2.271 22 V HA -0.206 3.914 4.120 0.000 0.000 0.221 22 V C 1.906 177.997 176.094 -0.005 0.000 0.991 22 V CA 1.932 64.227 62.300 -0.008 0.000 1.008 22 V CB -1.176 30.642 31.823 -0.009 0.000 0.653 22 V HN 0.402 nan 8.190 nan 0.000 0.473 23 E N 0.946 121.144 120.200 -0.003 0.000 2.331 23 E HA -0.075 4.275 4.350 0.000 0.000 0.199 23 E C 2.210 178.811 176.600 0.002 0.000 1.008 23 E CA 1.393 57.793 56.400 -0.001 0.000 0.843 23 E CB -0.615 29.084 29.700 -0.001 0.000 0.761 23 E HN 0.746 nan 8.360 nan 0.000 0.507 24 S N -0.507 115.194 115.700 0.002 0.000 2.489 24 S HA 0.146 4.616 4.470 0.000 0.000 0.228 24 S C 1.276 175.880 174.600 0.007 0.000 0.995 24 S CA 0.363 58.566 58.200 0.004 0.000 0.934 24 S CB -0.401 62.802 63.200 0.004 0.000 0.771 24 S HN 0.501 nan 8.310 nan 0.000 0.522 25 G N 1.911 110.713 108.800 0.004 0.000 2.598 25 G HA2 -0.296 3.664 3.960 0.000 0.000 0.269 25 G HA3 -0.296 3.664 3.960 0.000 0.000 0.269 25 G C -0.748 174.159 174.900 0.011 0.000 1.289 25 G CA -0.048 45.056 45.100 0.008 0.000 0.926 25 G HN 0.414 nan 8.290 nan 0.000 0.567 26 D N 1.539 121.954 120.400 0.024 0.000 2.458 26 D HA 0.467 5.107 4.640 0.000 0.000 0.243 26 D C 0.979 177.295 176.300 0.027 0.000 1.146 26 D CA 1.294 55.315 54.000 0.034 0.000 0.877 26 D CB 0.470 41.314 40.800 0.073 0.000 1.176 26 D HN 0.709 nan 8.370 nan 0.000 0.461 27 K N 0.841 121.254 120.400 0.021 0.000 2.054 27 K HA 0.424 4.744 4.320 0.000 0.000 0.248 27 K C -0.511 176.097 176.600 0.014 0.000 1.019 27 K CA -1.213 55.083 56.287 0.015 0.000 0.855 27 K CB 0.309 32.815 32.500 0.009 0.000 1.473 27 K HN 0.063 nan 8.250 nan 0.000 0.483 28 K N 1.344 121.748 120.400 0.008 0.000 2.440 28 K HA 0.098 4.418 4.320 0.000 0.000 0.270 28 K C -2.306 174.289 176.600 -0.008 0.000 0.980 28 K CA -0.971 55.318 56.287 0.002 0.000 0.953 28 K CB -0.512 31.989 32.500 0.002 0.000 0.925 28 K HN 0.430 nan 8.250 nan 0.000 0.497 29 P HA 0.033 nan 4.420 nan 0.000 0.265 29 P C -0.481 176.770 177.300 -0.081 0.000 1.222 29 P CA -0.231 62.843 63.100 -0.044 0.000 0.767 29 P CB 0.173 31.845 31.700 -0.048 0.000 0.801 30 L N 4.652 125.832 121.223 -0.071 0.000 2.638 30 L HA 0.063 4.403 4.340 0.000 0.000 0.273 30 L C 1.613 178.387 176.870 -0.159 0.000 1.147 30 L CA 0.543 55.341 54.840 -0.070 0.000 0.941 30 L CB -0.746 41.292 42.059 -0.034 0.000 1.251 30 L HN 0.179 nan 8.230 nan 0.000 0.479 31 R N 2.776 123.155 120.500 -0.201 0.000 2.637 31 R HA 0.023 4.363 4.340 0.000 0.000 0.331 31 R C 0.062 176.216 176.300 -0.245 0.000 1.166 31 R CA 0.053 55.849 56.100 -0.507 0.000 0.993 31 R CB -0.556 29.633 30.300 -0.185 0.000 1.012 31 R HN 0.625 nan 8.270 nan 0.000 0.461 32 T N 1.382 115.744 114.554 -0.321 0.000 2.824 32 T HA 0.175 4.525 4.350 0.000 0.000 0.277 32 T C 0.820 175.533 174.700 0.021 0.000 0.975 32 T CA -0.319 61.780 62.100 -0.002 0.000 0.966 32 T CB 1.290 70.146 68.868 -0.019 0.000 1.054 32 T HN 0.632 nan 8.240 nan 0.000 0.533 33 W N -0.678 120.702 121.300 0.134 0.000 4.886 33 W HA 0.094 4.754 4.660 0.000 0.000 0.170 33 W C 0.489 177.042 176.519 0.056 0.000 1.103 33 W CA -0.209 57.214 57.345 0.131 0.000 1.761 33 W CB -0.084 29.429 29.460 0.088 0.000 0.566 33 W HN 0.418 nan 8.180 nan 0.000 1.038 34 S N 2.916 118.759 115.700 0.239 0.000 4.175 34 S HA 0.028 4.498 4.470 0.000 0.000 0.193 34 S C 1.169 175.760 174.600 -0.015 0.000 1.373 34 S CA -0.039 58.192 58.200 0.051 0.000 0.908 34 S CB -0.373 62.742 63.200 -0.141 0.000 1.547 34 S HN 0.253 nan 8.310 nan 0.000 0.440 35 R N 1.183 121.709 120.500 0.044 0.000 2.211 35 R HA -0.112 4.228 4.340 0.000 0.000 0.240 35 R C 1.240 177.543 176.300 0.005 0.000 1.144 35 R CA 1.110 57.227 56.100 0.030 0.000 0.992 35 R CB -0.422 29.916 30.300 0.064 0.000 0.869 35 R HN 0.196 nan 8.270 nan 0.000 0.462 36 R N 1.232 121.729 120.500 -0.005 0.000 2.357 36 R HA 0.069 4.409 4.340 0.000 0.000 0.202 36 R C 0.672 176.944 176.300 -0.047 0.000 1.047 36 R CA 0.575 56.681 56.100 0.009 0.000 1.034 36 R CB -0.169 30.177 30.300 0.076 0.000 0.875 36 R HN 0.149 nan 8.270 nan 0.000 0.473 37 S N 0.030 115.655 115.700 -0.124 0.000 2.580 37 S HA 0.150 4.620 4.470 0.000 0.000 0.274 37 S C 0.316 174.863 174.600 -0.087 0.000 1.329 37 S CA -0.607 57.503 58.200 -0.150 0.000 1.036 37 S CB 0.647 63.738 63.200 -0.182 0.000 0.919 37 S HN 0.228 nan 8.310 nan 0.000 0.515 38 T N 4.106 118.602 114.554 -0.097 0.000 2.793 38 T HA 0.461 4.811 4.350 0.000 0.000 0.299 38 T C -0.189 174.407 174.700 -0.173 0.000 1.038 38 T CA -0.628 61.384 62.100 -0.146 0.000 0.948 38 T CB 0.183 68.911 68.868 -0.233 0.000 1.231 38 T HN 0.497 nan 8.240 nan 0.000 0.538 39 I N 0.574 120.997 120.570 -0.244 0.000 2.509 39 I HA 0.542 4.712 4.170 0.000 0.000 0.293 39 I C -0.904 175.048 176.117 -0.275 0.000 1.020 39 I CA -0.779 60.401 61.300 -0.201 0.000 1.088 39 I CB 1.291 39.181 38.000 -0.183 0.000 1.267 39 I HN 0.465 nan 8.210 nan 0.000 0.430 40 F N 5.866 125.779 119.950 -0.062 0.000 2.631 40 F HA 0.507 5.034 4.527 0.000 0.000 0.328 40 F C -1.611 174.151 175.800 -0.063 0.000 1.067 40 F CA -1.927 56.043 58.000 -0.050 0.000 0.969 40 F CB 1.503 40.480 39.000 -0.037 0.000 1.332 40 F HN 0.207 nan 8.300 nan 0.000 0.490 41 P HA -0.195 nan 4.420 nan 0.000 0.216 41 P C 0.848 178.163 177.300 0.024 0.000 1.153 41 P CA 2.062 65.209 63.100 0.078 0.000 0.858 41 P CB -0.028 31.707 31.700 0.058 0.000 0.789 42 N N -1.511 117.207 118.700 0.030 0.000 2.364 42 N HA -0.145 4.595 4.740 0.000 0.000 0.183 42 N C 1.392 176.896 175.510 -0.009 0.000 1.022 42 N CA 1.518 54.565 53.050 -0.005 0.000 0.883 42 N CB -1.123 37.352 38.487 -0.020 0.000 0.965 42 N HN 0.211 nan 8.380 nan 0.000 0.438 43 M N 0.038 119.642 119.600 0.007 0.000 2.412 43 M HA 0.235 4.715 4.480 0.000 0.000 0.263 43 M C 0.480 176.714 176.300 -0.111 0.000 1.122 43 M CA 0.063 55.339 55.300 -0.040 0.000 1.179 43 M CB 0.045 32.630 32.600 -0.025 0.000 1.335 43 M HN -0.008 nan 8.290 nan 0.000 0.465 44 I N 1.645 122.145 120.570 -0.115 0.000 3.055 44 I HA -0.162 4.008 4.170 0.000 0.000 0.308 44 I C 1.193 177.145 176.117 -0.276 0.000 1.224 44 I CA 1.079 62.258 61.300 -0.200 0.000 1.443 44 I CB -0.319 37.599 38.000 -0.137 0.000 1.318 44 I HN 0.693 nan 8.210 nan 0.000 0.577 45 G N 5.438 113.925 108.800 -0.521 0.000 2.295 45 G HA2 -0.191 3.769 3.960 0.000 0.000 0.287 45 G HA3 -0.191 3.769 3.960 0.000 0.000 0.287 45 G C -0.400 174.262 174.900 -0.397 0.000 1.055 45 G CA -0.343 44.355 45.100 -0.671 0.000 0.922 45 G HN 0.310 nan 8.290 nan 0.000 0.503 46 L N -0.353 120.655 121.223 -0.357 0.000 2.359 46 L HA 0.691 5.031 4.340 0.000 0.000 0.256 46 L C 0.888 177.712 176.870 -0.077 0.000 1.026 46 L CA 0.034 54.787 54.840 -0.145 0.000 0.828 46 L CB 1.817 43.812 42.059 -0.107 0.000 1.406 46 L HN 0.414 nan 8.230 nan 0.000 0.413 47 T N -0.601 113.949 114.554 -0.007 0.000 3.364 47 T HA 0.517 4.867 4.350 0.000 0.000 0.323 47 T C 0.217 174.904 174.700 -0.022 0.000 1.323 47 T CA -0.279 61.834 62.100 0.020 0.000 1.073 47 T CB -0.923 67.967 68.868 0.036 0.000 1.150 47 T HN 0.313 nan 8.240 nan 0.000 0.727 48 I N 2.817 123.365 120.570 -0.037 0.000 2.322 48 I HA 0.345 4.515 4.170 0.000 0.000 0.292 48 I C 0.921 177.001 176.117 -0.062 0.000 1.060 48 I CA -0.734 60.531 61.300 -0.057 0.000 1.309 48 I CB 0.693 38.652 38.000 -0.068 0.000 1.415 48 I HN 0.660 nan 8.210 nan 0.000 0.492 49 A N 7.768 130.516 122.820 -0.120 0.000 3.004 49 A HA 0.408 4.728 4.320 0.000 0.000 0.286 49 A C 0.179 177.651 177.584 -0.187 0.000 1.632 49 A CA -0.394 51.533 52.037 -0.185 0.000 1.339 49 A CB -0.580 18.205 19.000 -0.358 0.000 1.136 49 A HN 0.508 nan 8.150 nan 0.000 0.577 50 V N 3.181 123.075 119.914 -0.033 0.000 2.740 50 V HA 0.011 4.131 4.120 0.000 0.000 0.303 50 V C 1.014 177.177 176.094 0.115 0.000 1.054 50 V CA -0.320 61.996 62.300 0.028 0.000 1.106 50 V CB 0.470 32.315 31.823 0.036 0.000 0.957 50 V HN 0.797 nan 8.190 nan 0.000 0.486 51 H N 5.006 124.047 119.070 -0.049 0.000 2.610 51 H HA 0.149 4.705 4.556 0.000 0.000 0.336 51 H C 0.727 175.956 175.328 -0.165 0.000 1.087 51 H CA 0.465 56.340 56.048 -0.289 0.000 1.405 51 H CB 1.138 30.564 29.762 -0.560 0.000 1.460 51 H HN 0.864 nan 8.280 nan 0.000 0.538 52 N N 2.406 120.873 118.700 -0.389 0.000 2.571 52 N HA 0.049 4.789 4.740 0.000 0.000 0.195 52 N C 0.941 176.422 175.510 -0.049 0.000 1.040 52 N CA 0.839 53.806 53.050 -0.138 0.000 0.890 52 N CB 0.916 39.306 38.487 -0.162 0.000 1.233 52 N HN 0.721 nan 8.380 nan 0.000 0.435 53 G N 0.619 109.261 108.800 -0.264 0.000 4.018 53 G HA2 0.011 3.971 3.960 0.000 0.000 0.195 53 G HA3 0.011 3.971 3.960 0.000 0.000 0.195 53 G C 1.171 176.029 174.900 -0.069 0.000 1.019 53 G CA -0.224 44.900 45.100 0.040 0.000 0.871 53 G HN 0.209 nan 8.290 nan 0.000 0.339 54 R N -0.659 119.741 120.500 -0.167 0.000 2.254 54 R HA 0.452 4.792 4.340 0.000 0.000 0.193 54 R C 0.284 176.454 176.300 -0.216 0.000 0.929 54 R CA 0.589 56.612 56.100 -0.127 0.000 1.038 54 R CB 0.521 30.778 30.300 -0.073 0.000 1.009 54 R HN 0.237 nan 8.270 nan 0.000 0.512 55 Q N -1.072 118.509 119.800 -0.366 0.000 2.702 55 Q HA 0.193 4.533 4.340 0.000 0.000 0.289 55 Q C -1.420 174.268 176.000 -0.519 0.000 0.923 55 Q CA -0.571 54.992 55.803 -0.400 0.000 0.787 55 Q CB 1.257 29.888 28.738 -0.179 0.000 1.476 55 Q HN 0.159 nan 8.270 nan 0.000 0.402 56 H N -0.244 118.637 119.070 -0.314 0.000 2.671 56 H HA 0.498 5.054 4.556 0.000 0.000 0.372 56 H C 0.131 175.358 175.328 -0.169 0.000 1.227 56 H CA 0.080 55.954 56.048 -0.291 0.000 1.426 56 H CB 0.922 30.521 29.762 -0.271 0.000 1.480 56 H HN 0.349 nan 8.280 nan 0.000 0.611 57 V N -0.208 119.718 119.914 0.018 0.000 2.638 57 V HA 0.398 4.518 4.120 0.000 0.000 0.306 57 V C -2.675 173.438 176.094 0.030 0.000 1.052 57 V CA -2.217 60.090 62.300 0.012 0.000 0.885 57 V CB 2.085 33.913 31.823 0.007 0.000 0.999 57 V HN 0.554 nan 8.190 nan 0.000 0.424 58 P HA 0.420 nan 4.420 nan 0.000 0.274 58 P C -0.677 176.673 177.300 0.085 0.000 1.231 58 P CA -0.087 63.041 63.100 0.047 0.000 0.790 58 P CB 1.659 33.386 31.700 0.046 0.000 0.951 59 V N -0.433 119.534 119.914 0.087 0.000 2.614 59 V HA 0.254 4.374 4.120 0.000 0.000 0.281 59 V C -0.488 175.657 176.094 0.085 0.000 1.031 59 V CA -0.700 61.668 62.300 0.113 0.000 0.899 59 V CB 0.723 32.585 31.823 0.065 0.000 1.037 59 V HN 0.372 nan 8.190 nan 0.000 0.456 60 F N 6.360 126.309 119.950 -0.001 0.000 2.651 60 F HA 0.447 4.974 4.527 0.000 0.000 0.367 60 F C 0.988 176.752 175.800 -0.059 0.000 1.225 60 F CA -0.469 57.517 58.000 -0.022 0.000 1.310 60 F CB -0.146 38.855 39.000 0.001 0.000 1.724 60 F HN 0.623 nan 8.300 nan 0.000 0.662 61 V N 1.104 120.834 119.914 -0.305 0.000 2.992 61 V HA 0.110 4.230 4.120 0.000 0.000 0.294 61 V C 0.416 176.277 176.094 -0.388 0.000 1.254 61 V CA 0.322 62.404 62.300 -0.363 0.000 1.359 61 V CB 0.012 31.641 31.823 -0.323 0.000 0.914 61 V HN 0.661 nan 8.190 nan 0.000 0.519 62 T N 0.619 115.021 114.554 -0.253 0.000 2.731 62 T HA 0.295 4.645 4.350 0.000 0.000 0.300 62 T C 0.422 175.062 174.700 -0.099 0.000 1.283 62 T CA 0.200 62.205 62.100 -0.160 0.000 1.005 62 T CB 1.777 70.618 68.868 -0.045 0.000 1.420 62 T HN 0.885 nan 8.240 nan 0.000 0.503 63 D N 0.615 120.988 120.400 -0.045 0.000 2.221 63 D HA -0.097 4.543 4.640 0.000 0.000 0.204 63 D C 1.755 178.057 176.300 0.002 0.000 0.982 63 D CA 1.730 55.721 54.000 -0.014 0.000 0.857 63 D CB 0.175 40.979 40.800 0.006 0.000 0.934 63 D HN 0.725 nan 8.370 nan 0.000 0.475 64 E N -0.188 120.015 120.200 0.005 0.000 2.478 64 E HA -0.122 4.228 4.350 0.000 0.000 0.198 64 E C 1.081 177.672 176.600 -0.014 0.000 1.046 64 E CA 0.390 56.804 56.400 0.023 0.000 0.870 64 E CB -0.398 29.324 29.700 0.037 0.000 0.818 64 E HN 0.418 nan 8.360 nan 0.000 0.527 65 M N -1.159 118.398 119.600 -0.072 0.000 3.114 65 M HA 0.338 4.818 4.480 0.000 0.000 0.386 65 M C -0.222 176.020 176.300 -0.096 0.000 1.417 65 M CA -0.457 54.732 55.300 -0.186 0.000 0.785 65 M CB 1.244 33.538 32.600 -0.510 0.000 1.413 65 M HN -0.181 nan 8.290 nan 0.000 0.498 66 V N 1.009 120.934 119.914 0.018 0.000 2.300 66 V HA 0.075 4.195 4.120 0.000 0.000 0.233 66 V C 2.447 178.498 176.094 -0.073 0.000 1.052 66 V CA 2.360 64.630 62.300 -0.050 0.000 1.026 66 V CB -0.962 30.840 31.823 -0.035 0.000 0.661 66 V HN 0.751 nan 8.190 nan 0.000 0.470 67 G N -0.734 108.038 108.800 -0.046 0.000 2.564 67 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 67 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 67 G C 0.476 175.271 174.900 -0.175 0.000 1.120 67 G CA 0.635 45.644 45.100 -0.152 0.000 0.752 67 G HN 0.606 nan 8.290 nan 0.000 0.558 68 H N -0.469 118.546 119.070 -0.091 0.000 2.544 68 H HA 0.431 4.987 4.556 0.000 0.000 0.365 68 H C 0.914 176.195 175.328 -0.078 0.000 1.268 68 H CA -0.316 55.709 56.048 -0.039 0.000 1.400 68 H CB 0.900 30.690 29.762 0.046 0.000 1.538 68 H HN -0.096 nan 8.280 nan 0.000 0.597 69 K N 0.361 120.824 120.400 0.104 0.000 2.894 69 K HA 0.234 4.554 4.320 0.000 0.000 0.325 69 K C 1.183 177.800 176.600 0.028 0.000 0.984 69 K CA -0.296 56.011 56.287 0.033 0.000 1.266 69 K CB 0.044 32.572 32.500 0.048 0.000 1.423 69 K HN 0.430 nan 8.250 nan 0.000 0.614 70 L N -0.439 120.807 121.223 0.037 0.000 2.519 70 L HA 0.162 4.502 4.340 0.000 0.000 0.194 70 L C 2.271 179.213 176.870 0.121 0.000 1.072 70 L CA 0.843 55.708 54.840 0.040 0.000 0.845 70 L CB -0.662 41.400 42.059 0.005 0.000 1.138 70 L HN 0.750 nan 8.230 nan 0.000 0.487 71 G N 1.350 110.208 108.800 0.098 0.000 2.469 71 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 71 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 71 G C 1.246 176.220 174.900 0.124 0.000 1.150 71 G CA 1.324 46.484 45.100 0.101 0.000 0.763 71 G HN 0.588 nan 8.290 nan 0.000 0.561 72 E N -0.495 119.798 120.200 0.155 0.000 2.331 72 E HA -0.086 4.264 4.350 0.000 0.000 0.199 72 E C 1.291 177.974 176.600 0.138 0.000 1.008 72 E CA 0.731 57.222 56.400 0.152 0.000 0.843 72 E CB -0.435 29.392 29.700 0.211 0.000 0.761 72 E HN 0.437 nan 8.360 nan 0.000 0.507 73 F N 0.510 120.466 119.950 0.010 0.000 2.668 73 F HA 0.511 5.038 4.527 0.000 0.000 0.297 73 F C 0.235 176.034 175.800 -0.003 0.000 1.124 73 F CA -0.374 57.623 58.000 -0.005 0.000 1.353 73 F CB 0.537 39.528 39.000 -0.015 0.000 0.992 73 F HN 0.085 nan 8.300 nan 0.000 0.524 74 A N 0.410 123.290 122.820 0.100 0.000 2.454 74 A HA 0.735 5.055 4.320 0.000 0.000 0.302 74 A C -2.493 175.101 177.584 0.017 0.000 1.079 74 A CA -1.562 50.508 52.037 0.055 0.000 0.731 74 A CB 0.783 19.820 19.000 0.061 0.000 1.299 74 A HN -0.060 nan 8.150 nan 0.000 0.413 75 P HA 0.131 nan 4.420 nan 0.000 0.269 75 P C 0.512 177.817 177.300 0.009 0.000 1.215 75 P CA 0.502 63.602 63.100 -0.001 0.000 0.780 75 P CB 0.866 32.562 31.700 -0.007 0.000 0.898 76 T N -0.286 114.274 114.554 0.010 0.000 3.146 76 T HA 0.142 4.492 4.350 0.000 0.000 0.235 76 T C 0.649 175.361 174.700 0.019 0.000 0.985 76 T CA -0.128 61.981 62.100 0.015 0.000 1.265 76 T CB 0.051 68.923 68.868 0.007 0.000 0.946 76 T HN 0.671 nan 8.240 nan 0.000 0.418 77 R N 1.024 121.538 120.500 0.023 0.000 2.523 77 R HA 0.456 4.796 4.340 0.000 0.000 0.278 77 R C -1.460 174.877 176.300 0.062 0.000 1.150 77 R CA -0.693 55.426 56.100 0.032 0.000 0.987 77 R CB 0.411 30.725 30.300 0.023 0.000 1.232 77 R HN -0.005 nan 8.270 nan 0.000 0.424 78 T N 3.144 117.733 114.554 0.058 0.000 2.830 78 T HA -0.132 4.218 4.350 0.000 0.000 0.282 78 T C -0.936 173.857 174.700 0.155 0.000 1.024 78 T CA 1.034 63.178 62.100 0.075 0.000 1.144 78 T CB -0.176 68.716 68.868 0.040 0.000 1.035 78 T HN 0.503 nan 8.240 nan 0.000 0.507 79 Y N 4.661 124.954 120.300 -0.011 0.000 2.287 79 Y HA 0.386 4.936 4.550 0.000 0.000 0.325 79 Y C 0.137 176.031 175.900 -0.010 0.000 1.139 79 Y CA -1.114 56.981 58.100 -0.009 0.000 1.167 79 Y CB 0.539 38.994 38.460 -0.009 0.000 1.158 79 Y HN 0.858 nan 8.280 nan 0.000 0.434 80 R N 0.000 120.239 120.500 -0.434 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.849 56.100 -0.419 0.000 0.921 80 R CB 0.000 29.877 30.300 -0.705 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535