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 3ag2_1_T 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 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 S N -0.921 114.764 115.700 -0.025 0.000 2.520 2 S HA 0.502 4.972 4.470 0.000 0.000 0.219 2 S C 1.238 175.826 174.600 -0.019 0.000 1.028 2 S CA 1.613 59.794 58.200 -0.033 0.000 0.921 2 S CB 0.014 63.182 63.200 -0.052 0.000 0.844 2 S HN 2.554 nan 8.310 nan 0.000 0.495 3 A N 0.745 123.553 122.820 -0.021 0.000 1.823 3 A HA 0.112 4.433 4.320 0.000 0.000 0.275 3 A C 0.869 178.435 177.584 -0.029 0.000 2.239 3 A CA 0.435 52.457 52.037 -0.025 0.000 1.062 3 A CB -1.658 17.322 19.000 -0.034 0.000 1.438 3 A HN 1.646 nan 8.150 nan 0.000 0.699 4 A N -1.524 121.274 122.820 -0.037 0.000 2.319 4 A HA 0.479 4.799 4.320 0.000 0.000 0.223 4 A C 0.080 177.636 177.584 -0.046 0.000 2.870 4 A CA 1.026 53.041 52.037 -0.036 0.000 1.703 4 A CB -0.656 18.326 19.000 -0.029 0.000 0.223 4 A HN 0.815 nan 8.150 nan 0.000 0.656 5 K N -1.716 118.649 120.400 -0.060 0.000 1.932 5 K HA 0.805 5.125 4.320 0.000 0.000 0.262 5 K C 1.240 177.801 176.600 -0.065 0.000 0.987 5 K CA 0.048 56.283 56.287 -0.087 0.000 1.217 5 K CB 0.761 33.177 32.500 -0.141 0.000 2.659 5 K HN 0.486 nan 8.250 nan 0.000 0.982 6 G N -0.576 108.184 108.800 -0.068 0.000 4.130 6 G HA2 -0.123 3.837 3.960 0.000 0.000 0.162 6 G HA3 -0.123 3.837 3.960 0.000 0.000 0.162 6 G C 0.565 175.486 174.900 0.035 0.000 1.099 6 G CA 0.667 45.756 45.100 -0.018 0.000 0.889 6 G HN 0.636 nan 8.290 nan 0.000 0.547 7 D N 0.955 121.328 120.400 -0.044 0.000 2.855 7 D HA -0.351 4.289 4.640 0.000 0.000 0.242 7 D C 1.578 177.894 176.300 0.027 0.000 1.105 7 D CA 2.966 56.930 54.000 -0.060 0.000 0.977 7 D CB -0.348 40.346 40.800 -0.176 0.000 1.241 7 D HN 0.502 nan 8.370 nan 0.000 0.500 8 H N -2.228 116.792 119.070 -0.083 0.000 4.211 8 H HA -0.245 4.311 4.556 0.000 0.000 0.187 8 H C 1.493 176.807 175.328 -0.023 0.000 0.900 8 H CA 1.381 57.401 56.048 -0.048 0.000 1.223 8 H CB -1.632 28.106 29.762 -0.040 0.000 1.072 8 H HN 0.351 nan 8.280 nan 0.000 0.354 9 G N -0.396 108.434 108.800 0.051 0.000 2.719 9 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 9 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 9 G C 0.972 175.888 174.900 0.027 0.000 1.234 9 G CA 1.433 46.553 45.100 0.033 0.000 0.788 9 G HN 0.821 nan 8.290 nan 0.000 0.619 13 A N -0.268 122.666 122.820 0.190 0.000 1.902 13 A HA -0.022 4.298 4.320 0.000 0.000 0.217 13 A C 2.252 179.943 177.584 0.179 0.000 1.181 13 A CA 2.327 54.477 52.037 0.188 0.000 0.623 13 A CB -0.530 18.538 19.000 0.112 0.000 0.818 13 A HN 0.707 nan 8.150 nan 0.000 0.443 14 R N -0.917 119.661 120.500 0.131 0.000 2.096 14 R HA -0.145 4.195 4.340 0.000 0.000 0.240 14 R C 2.183 178.569 176.300 0.143 0.000 1.139 14 R CA 2.210 58.383 56.100 0.120 0.000 0.952 14 R CB -0.637 29.718 30.300 0.090 0.000 0.854 14 R HN 0.489 nan 8.270 nan 0.000 0.436 15 T N -0.622 113.980 114.554 0.080 0.000 2.788 15 T HA -0.149 4.201 4.350 0.000 0.000 0.268 15 T C 1.129 175.724 174.700 -0.175 0.000 1.044 15 T CA 1.558 63.625 62.100 -0.054 0.000 1.139 15 T CB -0.253 68.468 68.868 -0.246 0.000 0.867 15 T HN 0.458 nan 8.240 nan 0.000 0.454 16 W N 1.427 122.743 121.300 0.026 0.000 2.467 16 W HA 0.131 4.791 4.660 -0.000 0.000 0.275 16 W C 2.669 179.185 176.519 -0.005 0.000 1.239 16 W CA 0.088 57.429 57.345 -0.007 0.000 1.266 16 W CB -0.090 29.352 29.460 -0.029 0.000 1.112 16 W HN 0.056 nan 8.180 nan 0.000 0.576 17 R N 0.213 120.839 120.500 0.210 0.000 2.073 17 R HA -0.145 4.195 4.340 0.000 0.000 0.229 17 R C 2.117 178.520 176.300 0.171 0.000 1.120 17 R CA 1.293 57.464 56.100 0.118 0.000 0.967 17 R CB -1.010 29.393 30.300 0.173 0.000 0.862 17 R HN 0.258 nan 8.270 nan 0.000 0.436 18 F N 1.334 121.307 119.950 0.038 0.000 2.091 18 F HA -0.269 4.258 4.527 0.000 0.000 0.299 18 F C 2.024 177.815 175.800 -0.015 0.000 1.103 18 F CA 1.217 59.236 58.000 0.031 0.000 1.228 18 F CB -0.025 38.954 39.000 -0.034 0.000 0.984 18 F HN 0.030 nan 8.300 nan 0.000 0.477 19 L N -0.470 120.836 121.223 0.138 0.000 2.093 19 L HA -0.226 4.114 4.340 0.000 0.000 0.208 19 L C 2.336 179.221 176.870 0.025 0.000 1.085 19 L CA 1.601 56.434 54.840 -0.012 0.000 0.755 19 L CB -0.955 40.991 42.059 -0.187 0.000 0.904 19 L HN 0.148 nan 8.230 nan 0.000 0.435 20 T N -0.358 114.186 114.554 -0.017 0.000 2.674 20 T HA -0.183 4.167 4.350 0.000 0.000 0.265 20 T C 1.568 176.140 174.700 -0.213 0.000 1.039 20 T CA 1.674 63.663 62.100 -0.186 0.000 1.150 20 T CB -0.355 68.254 68.868 -0.432 0.000 0.864 20 T HN 0.192 nan 8.240 nan 0.000 0.427 21 F N 0.494 120.501 119.950 0.094 0.000 2.512 21 F HA 0.236 4.763 4.527 0.000 0.000 0.296 21 F C 2.511 178.358 175.800 0.079 0.000 1.110 21 F CA 0.258 58.298 58.000 0.066 0.000 1.446 21 F CB 0.061 39.081 39.000 0.033 0.000 1.092 21 F HN 0.243 nan 8.300 nan 0.000 0.554 22 G N -1.181 107.789 108.800 0.283 0.000 2.939 22 G HA2 0.116 4.076 3.960 0.000 0.000 0.216 22 G HA3 0.116 4.076 3.960 0.000 0.000 0.216 22 G C 0.977 175.965 174.900 0.146 0.000 1.125 22 G CA 0.308 45.562 45.100 0.256 0.000 0.766 22 G HN 0.251 nan 8.290 nan 0.000 0.541 23 L N -0.645 120.635 121.223 0.095 0.000 2.658 23 L HA 0.616 4.956 4.340 0.000 0.000 0.201 23 L C 2.594 179.483 176.870 0.031 0.000 1.050 23 L CA 1.417 56.281 54.840 0.040 0.000 0.893 23 L CB -0.491 41.564 42.059 -0.006 0.000 1.503 23 L HN 0.011 nan 8.230 nan 0.000 0.485 24 A N 0.380 123.215 122.820 0.025 0.000 1.845 24 A HA -0.082 4.238 4.320 0.000 0.000 0.215 24 A C 2.126 179.721 177.584 0.019 0.000 1.195 24 A CA 2.168 54.213 52.037 0.014 0.000 0.616 24 A CB -0.958 18.044 19.000 0.003 0.000 0.832 24 A HN 0.432 nan 8.150 nan 0.000 0.443 25 L N -0.692 120.550 121.223 0.033 0.000 2.109 25 L HA -0.072 4.268 4.340 0.000 0.000 0.207 25 L C -0.506 176.401 176.870 0.062 0.000 1.086 25 L CA 0.974 55.847 54.840 0.056 0.000 0.760 25 L CB -1.480 40.642 42.059 0.104 0.000 0.910 25 L HN 0.233 nan 8.230 nan 0.000 0.437 26 P HA -0.174 nan 4.420 nan 0.000 0.216 26 P C 1.760 179.074 177.300 0.024 0.000 1.157 26 P CA 1.554 64.684 63.100 0.050 0.000 0.880 26 P CB 0.072 31.807 31.700 0.058 0.000 0.791 27 S N -0.867 114.842 115.700 0.015 0.000 2.370 27 S HA -0.120 4.350 4.470 0.000 0.000 0.226 27 S C 2.018 176.608 174.600 -0.017 0.000 1.033 27 S CA 1.271 59.469 58.200 -0.005 0.000 1.011 27 S CB -1.264 61.932 63.200 -0.007 0.000 0.852 27 S HN -0.034 nan 8.310 nan 0.000 0.457 28 V N 2.028 121.937 119.914 -0.008 0.000 2.343 28 V HA -0.206 3.914 4.120 0.000 0.000 0.247 28 V C 2.664 178.744 176.094 -0.022 0.000 1.051 28 V CA 1.652 63.940 62.300 -0.020 0.000 1.036 28 V CB -1.239 30.583 31.823 -0.001 0.000 0.654 28 V HN 0.544 nan 8.190 nan 0.000 0.451 29 A N -0.251 122.571 122.820 0.003 0.000 1.883 29 A HA -0.198 4.122 4.320 0.000 0.000 0.217 29 A C 2.224 179.798 177.584 -0.016 0.000 1.186 29 A CA 1.995 54.036 52.037 0.008 0.000 0.624 29 A CB -0.556 18.461 19.000 0.028 0.000 0.822 29 A HN 0.501 nan 8.150 nan 0.000 0.444 30 L N -0.855 120.355 121.223 -0.023 0.000 2.017 30 L HA -0.247 4.093 4.340 0.000 0.000 0.208 30 L C 2.751 179.571 176.870 -0.083 0.000 1.073 30 L CA 1.475 56.291 54.840 -0.041 0.000 0.745 30 L CB -0.707 41.333 42.059 -0.032 0.000 0.894 30 L HN 0.494 nan 8.230 nan 0.000 0.432 31 C N -0.841 118.402 119.300 -0.096 0.000 2.422 31 C HA -0.155 4.305 4.460 0.000 0.000 0.279 31 C C 2.905 177.756 174.990 -0.230 0.000 1.305 31 C CA 1.263 60.189 59.018 -0.153 0.000 1.757 31 C CB -1.049 26.607 27.740 -0.140 0.000 1.962 31 C HN 0.533 nan 8.230 nan 0.000 0.499 32 T N 1.185 115.623 114.554 -0.194 0.000 2.821 32 T HA -0.124 4.226 4.350 0.000 0.000 0.267 32 T C 1.811 176.377 174.700 -0.223 0.000 1.046 32 T CA 1.064 63.004 62.100 -0.267 0.000 1.139 32 T CB -0.252 68.564 68.868 -0.085 0.000 0.871 32 T HN 0.412 nan 8.240 nan 0.000 0.454 33 L N 2.085 123.247 121.223 -0.101 0.000 2.023 33 L HA -0.009 4.331 4.340 0.000 0.000 0.205 33 L C 2.162 178.966 176.870 -0.110 0.000 1.073 33 L CA 1.752 56.569 54.840 -0.038 0.000 0.745 33 L CB -1.371 40.679 42.059 -0.015 0.000 0.900 33 L HN 0.303 nan 8.230 nan 0.000 0.435 34 N N -0.473 118.114 118.700 -0.189 0.000 2.094 34 N HA -0.214 4.526 4.740 0.000 0.000 0.191 34 N C 1.667 176.925 175.510 -0.419 0.000 1.023 34 N CA 1.958 54.811 53.050 -0.328 0.000 0.857 34 N CB 0.181 38.484 38.487 -0.307 0.000 1.013 34 N HN 0.358 nan 8.380 nan 0.000 0.426 35 S N -0.302 115.158 115.700 -0.400 0.000 2.356 35 S HA -0.092 4.378 4.470 0.000 0.000 0.223 35 S C 0.670 175.163 174.600 -0.179 0.000 1.032 35 S CA 0.971 58.890 58.200 -0.469 0.000 1.005 35 S CB -0.341 62.301 63.200 -0.931 0.000 0.867 35 S HN 0.505 nan 8.310 nan 0.000 0.449 36 W N 0.955 122.233 121.300 -0.036 0.000 3.221 36 W HA 0.473 5.133 4.660 0.000 0.000 0.436 36 W C 0.680 177.201 176.519 0.005 0.000 0.913 36 W CA -0.593 56.745 57.345 -0.011 0.000 2.004 36 W CB 0.172 29.625 29.460 -0.012 0.000 1.007 36 W HN 0.221 nan 8.180 nan 0.000 0.838 37 L N -1.470 119.884 121.223 0.218 0.000 2.463 37 L HA 0.129 4.469 4.340 0.000 0.000 0.208 37 L C 1.456 178.530 176.870 0.339 0.000 1.082 37 L CA 0.800 55.766 54.840 0.211 0.000 0.997 37 L CB -0.250 41.900 42.059 0.150 0.000 1.953 37 L HN -0.076 nan 8.230 nan 0.000 0.499 38 H N -0.149 118.954 119.070 0.055 0.000 2.566 38 H HA 0.352 4.908 4.556 0.000 0.000 0.280 38 H C 1.052 176.426 175.328 0.077 0.000 1.042 38 H CA 0.237 56.313 56.048 0.046 0.000 1.168 38 H CB -0.868 28.903 29.762 0.016 0.000 1.340 38 H HN 0.314 nan 8.280 nan 0.000 0.597 39 S N -0.702 115.145 115.700 0.245 0.000 2.607 39 S HA 0.584 5.054 4.470 0.000 0.000 0.272 39 S C 0.751 175.411 174.600 0.102 0.000 1.166 39 S CA -0.105 58.231 58.200 0.227 0.000 1.021 39 S CB 1.184 64.622 63.200 0.396 0.000 1.113 39 S HN 0.597 nan 8.310 nan 0.000 0.531 40 G N -0.034 108.774 108.800 0.014 0.000 2.777 40 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 40 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 40 G C -0.868 174.000 174.900 -0.055 0.000 1.177 40 G CA -0.684 44.321 45.100 -0.158 0.000 0.775 40 G HN 0.995 nan 8.290 nan 0.000 0.613 41 H N 1.728 120.819 119.070 0.035 0.000 2.929 41 H HA 0.279 4.835 4.556 0.000 0.000 0.317 41 H C 1.457 176.800 175.328 0.025 0.000 1.031 41 H CA 0.241 56.306 56.048 0.029 0.000 1.466 41 H CB 0.541 30.311 29.762 0.013 0.000 1.482 41 H HN 0.520 nan 8.280 nan 0.000 0.561 42 R N 1.843 122.434 120.500 0.153 0.000 2.490 42 R HA 0.033 4.373 4.340 0.000 0.000 0.280 42 R C 0.599 176.940 176.300 0.069 0.000 1.077 42 R CA -0.525 55.629 56.100 0.089 0.000 1.065 42 R CB 0.938 31.285 30.300 0.078 0.000 1.003 42 R HN 0.565 nan 8.270 nan 0.000 0.470 43 E N 4.788 125.015 120.200 0.046 0.000 2.463 43 E HA -0.091 4.259 4.350 0.000 0.000 0.248 43 E C -0.072 176.538 176.600 0.017 0.000 1.106 43 E CA 0.162 56.576 56.400 0.023 0.000 0.946 43 E CB 0.211 29.922 29.700 0.019 0.000 0.971 43 E HN 0.412 nan 8.360 nan 0.000 0.478 44 R N 4.668 125.160 120.500 -0.013 0.000 2.619 44 R HA 0.069 4.409 4.340 0.000 0.000 0.268 44 R C -2.059 174.266 176.300 0.041 0.000 0.990 44 R CA -0.733 55.366 56.100 -0.003 0.000 1.092 44 R CB -0.273 29.951 30.300 -0.127 0.000 0.935 44 R HN 0.115 nan 8.270 nan 0.000 0.415 45 P HA 0.164 nan 4.420 nan 0.000 0.281 45 P C -0.749 176.690 177.300 0.231 0.000 1.249 45 P CA -0.542 62.650 63.100 0.153 0.000 0.810 45 P CB 1.058 32.854 31.700 0.160 0.000 1.008 46 A N 2.559 125.487 122.820 0.180 0.000 2.587 46 A HA 0.022 4.342 4.320 0.000 0.000 0.233 46 A C -0.031 177.725 177.584 0.288 0.000 1.049 46 A CA -0.044 52.122 52.037 0.215 0.000 0.754 46 A CB -0.826 18.247 19.000 0.122 0.000 0.977 46 A HN 0.586 nan 8.150 nan 0.000 0.509 47 F N 2.625 122.697 119.950 0.203 0.000 2.456 47 F HA 0.554 5.081 4.527 0.000 0.000 0.358 47 F C -0.105 175.671 175.800 -0.040 0.000 1.095 47 F CA -0.138 57.896 58.000 0.056 0.000 1.216 47 F CB 0.338 39.331 39.000 -0.011 0.000 1.125 47 F HN 0.407 nan 8.300 nan 0.000 0.549 48 I N 8.518 128.537 120.570 -0.918 0.000 2.447 48 I HA 0.265 4.435 4.170 0.000 0.000 0.287 48 I C -2.013 173.295 176.117 -1.348 0.000 1.023 48 I CA -2.035 58.679 61.300 -0.976 0.000 1.083 48 I CB 2.167 39.649 38.000 -0.863 0.000 1.245 48 I HN 0.451 nan 8.210 nan 0.000 0.434 49 P HA 0.010 nan 4.420 nan 0.000 0.232 49 P C -0.688 176.294 177.300 -0.530 0.000 1.738 49 P CA -0.094 62.580 63.100 -0.709 0.000 0.948 49 P CB -0.615 30.904 31.700 -0.302 0.000 1.943 50 Y N 0.779 120.846 120.300 -0.388 0.000 2.712 50 Y HA -0.093 4.457 4.550 0.000 0.000 0.333 50 Y C 2.313 178.071 175.900 -0.238 0.000 1.225 50 Y CA 0.549 58.526 58.100 -0.205 0.000 1.499 50 Y CB 0.006 38.330 38.460 -0.226 0.000 1.288 50 Y HN 0.336 nan 8.280 nan 0.000 0.575 51 H N 2.064 121.265 119.070 0.219 0.000 2.547 51 H HA -0.072 4.484 4.556 0.000 0.000 0.272 51 H C 1.440 176.849 175.328 0.134 0.000 0.989 51 H CA 1.224 57.350 56.048 0.130 0.000 1.214 51 H CB 0.256 30.083 29.762 0.110 0.000 1.389 51 H HN 0.785 nan 8.280 nan 0.000 0.577 52 H N -0.735 118.416 119.070 0.136 0.000 2.539 52 H HA 0.238 4.794 4.556 0.000 0.000 0.269 52 H C 0.446 175.803 175.328 0.048 0.000 0.980 52 H CA -0.010 56.079 56.048 0.068 0.000 1.152 52 H CB 0.024 29.800 29.762 0.024 0.000 1.407 52 H HN 0.153 nan 8.280 nan 0.000 0.564 53 L N 0.081 121.161 121.223 -0.240 0.000 2.283 53 L HA 0.415 4.755 4.340 0.000 0.000 0.259 53 L C 0.271 177.109 176.870 -0.053 0.000 1.027 53 L CA -1.565 53.168 54.840 -0.178 0.000 0.828 53 L CB 1.544 43.443 42.059 -0.266 0.000 1.380 53 L HN -0.088 nan 8.230 nan 0.000 0.425 54 R N 0.771 121.273 120.500 0.005 0.000 3.333 54 R HA -0.130 4.210 4.340 0.000 0.000 0.256 54 R C -0.618 175.698 176.300 0.026 0.000 1.010 54 R CA 0.298 56.425 56.100 0.044 0.000 0.680 54 R CB -1.893 28.437 30.300 0.050 0.000 1.102 54 R HN 0.303 nan 8.270 nan 0.000 0.440 55 I N 1.024 121.612 120.570 0.031 0.000 2.648 55 I HA 0.027 4.197 4.170 0.000 0.000 0.284 55 I C 0.774 176.861 176.117 -0.051 0.000 1.153 55 I CA 0.519 61.822 61.300 0.005 0.000 1.426 55 I CB 0.629 38.641 38.000 0.020 0.000 1.381 55 I HN 0.159 nan 8.210 nan 0.000 0.571 56 R N 4.567 125.017 120.500 -0.084 0.000 2.680 56 R HA 0.194 4.534 4.340 0.000 0.000 0.278 56 R C 0.651 176.862 176.300 -0.147 0.000 1.582 56 R CA -0.210 55.786 56.100 -0.174 0.000 1.177 56 R CB 1.091 31.300 30.300 -0.151 0.000 1.232 56 R HN 0.740 nan 8.270 nan 0.000 0.528 57 T N -2.220 112.235 114.554 -0.165 0.000 3.015 57 T HA 0.208 4.558 4.350 0.000 0.000 0.250 57 T C 0.636 175.245 174.700 -0.151 0.000 1.057 57 T CA 0.260 62.287 62.100 -0.121 0.000 1.066 57 T CB 0.996 69.814 68.868 -0.084 0.000 0.959 57 T HN 0.283 nan 8.240 nan 0.000 0.488 58 K N 1.387 121.647 120.400 -0.234 0.000 2.523 58 K HA 0.563 4.883 4.320 0.000 0.000 0.257 58 K C -3.273 173.109 176.600 -0.364 0.000 0.932 58 K CA -1.827 54.323 56.287 -0.229 0.000 0.812 58 K CB 1.869 34.266 32.500 -0.173 0.000 1.326 58 K HN -0.135 nan 8.250 nan 0.000 0.433 59 P HA 0.124 nan 4.420 nan 0.000 0.272 59 P C -0.842 176.191 177.300 -0.445 0.000 1.223 59 P CA -0.078 62.804 63.100 -0.363 0.000 0.784 59 P CB 0.266 31.845 31.700 -0.201 0.000 0.923 60 F N -0.138 119.552 119.950 -0.433 0.000 2.506 60 F HA 0.016 4.543 4.527 0.000 0.000 0.351 60 F C 1.595 176.978 175.800 -0.696 0.000 1.136 60 F CA 0.293 57.823 58.000 -0.785 0.000 1.298 60 F CB 0.187 38.310 39.000 -1.461 0.000 1.145 60 F HN 0.210 nan 8.300 nan 0.000 0.593 61 S N 2.019 117.541 115.700 -0.297 0.000 2.871 61 S HA 0.072 4.542 4.470 0.000 0.000 0.254 61 S C -1.047 173.691 174.600 0.231 0.000 1.088 61 S CA -0.277 57.940 58.200 0.029 0.000 1.166 61 S CB -1.074 62.253 63.200 0.210 0.000 0.826 61 S HN 0.562 nan 8.310 nan 0.000 0.471 62 W N -2.034 119.342 121.300 0.126 0.000 3.146 62 W HA 0.671 5.331 4.660 -0.000 0.000 0.319 62 W C 0.324 176.851 176.519 0.013 0.000 1.258 62 W CA -0.570 56.799 57.345 0.040 0.000 1.189 62 W CB -0.091 29.361 29.460 -0.014 0.000 1.412 62 W HN 0.231 nan 8.180 nan 0.000 0.567 63 G N 2.125 111.056 108.800 0.218 0.000 2.614 63 G HA2 -0.406 3.554 3.960 0.000 0.000 0.303 63 G HA3 -0.406 3.554 3.960 0.000 0.000 0.303 63 G C 0.431 175.344 174.900 0.022 0.000 1.270 63 G CA 1.545 46.698 45.100 0.089 0.000 0.988 63 G HN 1.413 nan 8.290 nan 0.000 0.551 64 D N 0.978 121.390 120.400 0.020 0.000 2.328 64 D HA 0.386 5.026 4.640 0.000 0.000 0.226 64 D C 1.774 178.080 176.300 0.011 0.000 1.066 64 D CA 1.171 55.188 54.000 0.027 0.000 0.861 64 D CB -0.296 40.539 40.800 0.059 0.000 0.912 64 D HN 2.159 nan 8.370 nan 0.000 0.521 65 G N 0.787 109.564 108.800 -0.039 0.000 2.225 65 G HA2 -0.372 3.588 3.960 0.000 0.000 0.254 65 G HA3 -0.372 3.588 3.960 0.000 0.000 0.254 65 G C 0.926 175.834 174.900 0.014 0.000 0.988 65 G CA 0.324 45.374 45.100 -0.083 0.000 0.625 65 G HN 0.518 nan 8.290 nan 0.000 0.527 66 N N -0.141 118.618 118.700 0.099 0.000 2.159 66 N HA 0.224 4.964 4.740 0.000 0.000 0.217 66 N C -0.062 175.450 175.510 0.003 0.000 1.223 66 N CA 0.001 53.091 53.050 0.067 0.000 0.896 66 N CB 0.375 38.827 38.487 -0.059 0.000 1.064 66 N HN 0.524 nan 8.380 nan 0.000 0.518 67 H N -0.525 118.561 119.070 0.026 0.000 2.481 67 H HA 0.298 4.854 4.556 0.000 0.000 0.333 67 H C 0.183 175.449 175.328 -0.103 0.000 1.066 67 H CA -0.652 55.336 56.048 -0.099 0.000 1.209 67 H CB 1.258 30.884 29.762 -0.227 0.000 1.445 67 H HN 0.041 nan 8.280 nan 0.000 0.488 68 T N -0.494 114.055 114.554 -0.009 0.000 2.795 68 T HA -0.082 4.268 4.350 0.000 0.000 0.314 68 T C 1.330 176.090 174.700 0.099 0.000 1.069 68 T CA -0.324 61.678 62.100 -0.163 0.000 1.071 68 T CB 0.431 69.307 68.868 0.013 0.000 0.988 68 T HN 0.522 nan 8.240 nan 0.000 0.543 69 F N 0.544 120.358 119.950 -0.226 0.000 2.171 69 F HA 0.140 4.667 4.527 0.000 0.000 0.300 69 F C 1.241 176.589 175.800 -0.752 0.000 1.090 69 F CA 1.018 58.537 58.000 -0.801 0.000 1.293 69 F CB -0.093 38.156 39.000 -1.252 0.000 1.013 69 F HN 0.590 nan 8.300 nan 0.000 0.486 70 F N -1.128 118.897 119.950 0.126 0.000 2.923 70 F HA 0.167 4.694 4.527 -0.000 0.000 0.314 70 F C 0.147 175.998 175.800 0.085 0.000 1.196 70 F CA -0.819 57.226 58.000 0.075 0.000 1.320 70 F CB -0.768 38.291 39.000 0.098 0.000 0.953 70 F HN -0.183 nan 8.300 nan 0.000 0.505 71 H N 1.767 120.914 119.070 0.128 0.000 3.034 71 H HA 0.011 4.567 4.556 0.000 0.000 0.324 71 H C -0.081 175.325 175.328 0.130 0.000 1.015 71 H CA 0.409 56.538 56.048 0.135 0.000 1.429 71 H CB 0.433 30.296 29.762 0.169 0.000 1.429 71 H HN 0.186 nan 8.280 nan 0.000 0.585 72 N N 5.895 124.343 118.700 -0.421 0.000 2.479 72 N HA 0.213 4.953 4.740 0.000 0.000 0.261 72 N C -2.226 173.022 175.510 -0.437 0.000 0.979 72 N CA -2.499 50.385 53.050 -0.277 0.000 0.930 72 N CB 1.707 40.129 38.487 -0.108 0.000 1.172 72 N HN 0.385 nan 8.380 nan 0.000 0.499 73 P HA -0.110 nan 4.420 nan 0.000 0.217 73 P C 1.270 178.572 177.300 0.002 0.000 1.148 73 P CA 0.923 63.992 63.100 -0.052 0.000 0.828 73 P CB 0.377 32.133 31.700 0.092 0.000 0.783 74 R N 0.062 120.531 120.500 -0.052 0.000 2.115 74 R HA -0.063 4.277 4.340 0.000 0.000 0.230 74 R C 1.480 177.764 176.300 -0.027 0.000 1.111 74 R CA 1.820 57.876 56.100 -0.073 0.000 0.976 74 R CB -0.276 29.940 30.300 -0.140 0.000 0.870 74 R HN 0.217 nan 8.270 nan 0.000 0.445 75 V N -3.548 116.384 119.914 0.030 0.000 3.485 75 V HA 0.317 4.437 4.120 0.000 0.000 0.280 75 V C -0.420 175.811 176.094 0.230 0.000 1.495 75 V CA -0.497 61.895 62.300 0.153 0.000 1.018 75 V CB 0.409 32.268 31.823 0.060 0.000 0.818 75 V HN -0.029 nan 8.190 nan 0.000 0.436 76 N N 3.603 122.352 118.700 0.082 0.000 2.511 76 N HA 0.495 5.235 4.740 0.000 0.000 0.249 76 N C -3.019 172.507 175.510 0.027 0.000 0.971 76 N CA -1.264 51.807 53.050 0.034 0.000 0.938 76 N CB 1.738 40.209 38.487 -0.026 0.000 1.131 76 N HN 0.342 nan 8.380 nan 0.000 0.505 77 P HA 0.208 nan 4.420 nan 0.000 0.277 77 P C 0.290 177.493 177.300 -0.161 0.000 1.240 77 P CA -0.352 62.495 63.100 -0.421 0.000 0.798 77 P CB 1.388 32.536 31.700 -0.921 0.000 0.979 78 L N 3.145 124.244 121.223 -0.208 0.000 2.479 78 L HA 0.171 4.511 4.340 0.000 0.000 0.248 78 L C -1.003 175.780 176.870 -0.144 0.000 1.205 78 L CA -1.803 52.931 54.840 -0.176 0.000 0.817 78 L CB -0.392 41.521 42.059 -0.242 0.000 1.162 78 L HN 0.221 nan 8.230 nan 0.000 0.486 79 P HA -0.139 nan 4.420 nan 0.000 0.219 79 P C 1.109 178.432 177.300 0.040 0.000 1.146 79 P CA 1.258 64.373 63.100 0.025 0.000 0.808 79 P CB -0.023 31.668 31.700 -0.016 0.000 0.779 80 T N -5.424 109.058 114.554 -0.120 0.000 3.086 80 T HA 0.513 4.863 4.350 0.000 0.000 0.250 80 T C 0.846 175.260 174.700 -0.477 0.000 1.074 80 T CA 0.187 62.192 62.100 -0.159 0.000 0.988 80 T CB -0.102 68.700 68.868 -0.110 0.000 0.988 80 T HN 0.267 nan 8.240 nan 0.000 0.530 81 G N 0.258 108.475 108.800 -0.972 0.000 2.334 81 G HA2 0.167 4.127 3.960 0.000 0.000 0.315 81 G HA3 0.167 4.127 3.960 0.000 0.000 0.315 81 G C -1.387 172.975 174.900 -0.896 0.000 1.284 81 G CA -1.198 42.858 45.100 -1.741 0.000 0.985 81 G HN 0.223 nan 8.290 nan 0.000 0.504 82 Y N 1.622 121.605 120.300 -0.528 0.000 2.578 82 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 82 Y C 1.600 177.421 175.900 -0.132 0.000 1.231 82 Y CA 0.626 58.602 58.100 -0.208 0.000 1.461 82 Y CB 0.424 38.822 38.460 -0.104 0.000 1.323 82 Y HN 0.468 nan 8.280 nan 0.000 0.590 83 E N 2.594 122.878 120.200 0.139 0.000 2.383 83 E HA 0.079 4.429 4.350 0.000 0.000 0.264 83 E C -0.224 176.427 176.600 0.085 0.000 1.050 83 E CA -0.895 55.568 56.400 0.106 0.000 0.896 83 E CB 0.605 30.405 29.700 0.167 0.000 0.982 83 E HN 0.373 nan 8.360 nan 0.000 0.424 84 K N 0.000 120.431 120.400 0.052 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.306 56.287 0.031 0.000 0.838 84 K CB 0.000 32.513 32.500 0.021 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543