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 2wie_1_D DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 S N 1.873 117.573 115.700 0.001 0.000 2.605 3 S HA 0.705 5.176 4.470 0.001 0.000 0.308 3 S C -1.251 173.350 174.600 0.001 0.000 1.113 3 S CA -0.219 57.981 58.200 -0.000 0.000 1.049 3 S CB 0.489 63.688 63.200 -0.002 0.000 1.001 3 S HN 0.653 nan 8.310 nan 0.000 0.480 4 N N 2.839 121.540 118.700 0.002 0.000 3.243 4 N HA 0.315 5.056 4.740 0.001 0.000 0.280 4 N C 0.188 175.697 175.510 -0.000 0.000 1.545 4 N CA -0.952 52.098 53.050 0.000 0.000 0.854 4 N CB -0.157 38.331 38.487 0.002 0.000 1.612 4 N HN 0.341 nan 8.380 nan 0.000 0.577 5 L N -0.374 120.846 121.223 -0.005 0.000 2.079 5 L HA 0.017 4.358 4.340 0.001 0.000 0.210 5 L C 1.511 178.381 176.870 -0.001 0.000 1.081 5 L CA 2.205 57.041 54.840 -0.007 0.000 0.752 5 L CB -1.036 41.014 42.059 -0.014 0.000 0.896 5 L HN 0.809 nan 8.230 nan 0.000 0.433 6 T N -1.491 113.065 114.554 0.004 0.000 2.896 6 T HA -0.117 4.234 4.350 0.001 0.000 0.263 6 T C 1.752 176.475 174.700 0.038 0.000 1.050 6 T CA 1.538 63.652 62.100 0.023 0.000 1.140 6 T CB -0.465 68.423 68.868 0.033 0.000 0.877 6 T HN 0.663 nan 8.240 nan 0.000 0.457 7 T N 1.067 115.636 114.554 0.025 0.000 2.821 7 T HA 0.072 4.422 4.350 0.001 0.000 0.267 7 T C 2.292 176.994 174.700 0.004 0.000 1.046 7 T CA 0.996 63.104 62.100 0.014 0.000 1.139 7 T CB -0.541 68.329 68.868 0.004 0.000 0.871 7 T HN 0.305 nan 8.240 nan 0.000 0.454 8 A N 1.872 124.694 122.820 0.003 0.000 1.898 8 A HA 0.413 4.734 4.320 0.001 0.000 0.216 8 A C 2.796 180.382 177.584 0.002 0.000 1.181 8 A CA 1.666 53.703 52.037 -0.001 0.000 0.620 8 A CB -1.326 17.673 19.000 -0.002 0.000 0.819 8 A HN 0.731 nan 8.150 nan 0.000 0.442 9 A N -0.713 122.112 122.820 0.008 0.000 1.969 9 A HA -0.017 4.304 4.320 0.001 0.000 0.218 9 A C 2.403 179.998 177.584 0.019 0.000 1.169 9 A CA 1.893 53.938 52.037 0.013 0.000 0.635 9 A CB -0.693 18.316 19.000 0.016 0.000 0.810 9 A HN 0.426 nan 8.150 nan 0.000 0.445 10 S N -0.390 115.323 115.700 0.022 0.000 2.368 10 S HA -0.145 4.326 4.470 0.001 0.000 0.224 10 S C 2.076 176.673 174.600 -0.006 0.000 1.029 10 S CA 1.634 59.844 58.200 0.018 0.000 0.988 10 S CB -0.626 62.584 63.200 0.018 0.000 0.838 10 S HN 0.813 nan 8.310 nan 0.000 0.462 11 V N 0.400 120.306 119.914 -0.015 0.000 2.358 11 V HA -0.056 4.065 4.120 0.001 0.000 0.246 11 V C 1.992 178.078 176.094 -0.014 0.000 1.047 11 V CA 1.119 63.404 62.300 -0.025 0.000 1.035 11 V CB -0.851 30.955 31.823 -0.029 0.000 0.658 11 V HN 0.319 nan 8.190 nan 0.000 0.452 12 I N 1.599 122.166 120.570 -0.005 0.000 2.226 12 I HA -0.157 4.013 4.170 0.001 0.000 0.245 12 I C 2.986 179.106 176.117 0.004 0.000 1.100 12 I CA 1.955 63.255 61.300 -0.000 0.000 1.374 12 I CB -1.712 36.289 38.000 0.002 0.000 1.057 12 I HN 0.416 nan 8.210 nan 0.000 0.413 13 A N 1.086 123.911 122.820 0.008 0.000 1.883 13 A HA -0.189 4.132 4.320 0.001 0.000 0.217 13 A C 2.608 180.199 177.584 0.011 0.000 1.186 13 A CA 2.340 54.386 52.037 0.015 0.000 0.624 13 A CB -0.937 18.077 19.000 0.024 0.000 0.822 13 A HN 0.420 nan 8.150 nan 0.000 0.444 14 A N -0.261 122.560 122.820 0.002 0.000 1.917 14 A HA 0.066 4.387 4.320 0.001 0.000 0.219 14 A C 2.508 180.094 177.584 0.004 0.000 1.182 14 A CA 2.482 54.518 52.037 -0.001 0.000 0.633 14 A CB -1.038 17.948 19.000 -0.023 0.000 0.819 14 A HN 1.153 nan 8.150 nan 0.000 0.448 15 A N -0.580 122.241 122.820 0.001 0.000 1.929 15 A HA 0.070 4.391 4.320 0.001 0.000 0.216 15 A C 2.152 179.741 177.584 0.009 0.000 1.176 15 A CA 1.323 53.363 52.037 0.004 0.000 0.628 15 A CB -0.507 18.494 19.000 0.001 0.000 0.816 15 A HN 0.469 nan 8.150 nan 0.000 0.444 16 L N -0.794 120.435 121.223 0.011 0.000 2.093 16 L HA -0.160 4.181 4.340 0.001 0.000 0.208 16 L C 3.100 179.982 176.870 0.019 0.000 1.085 16 L CA 0.903 55.751 54.840 0.014 0.000 0.755 16 L CB -0.624 41.443 42.059 0.014 0.000 0.904 16 L HN 0.437 nan 8.230 nan 0.000 0.435 17 A N 0.401 123.234 122.820 0.023 0.000 1.865 17 A HA -0.199 4.122 4.320 0.001 0.000 0.217 17 A C 2.302 179.904 177.584 0.029 0.000 1.191 17 A CA 2.420 54.475 52.037 0.031 0.000 0.623 17 A CB -0.949 18.073 19.000 0.035 0.000 0.826 17 A HN 0.321 nan 8.150 nan 0.000 0.444 18 V N -2.270 117.659 119.914 0.023 0.000 2.649 18 V HA 0.157 4.278 4.120 0.001 0.000 0.248 18 V C 2.304 178.407 176.094 0.014 0.000 1.054 18 V CA 1.595 63.906 62.300 0.019 0.000 1.073 18 V CB -1.503 30.331 31.823 0.018 0.000 0.699 18 V HN 0.414 nan 8.190 nan 0.000 0.463 19 G N 0.963 109.771 108.800 0.013 0.000 2.434 19 G HA2 -0.144 3.817 3.960 0.001 0.000 0.214 19 G HA3 -0.144 3.817 3.960 0.001 0.000 0.214 19 G C 1.553 176.460 174.900 0.012 0.000 1.202 19 G CA 1.295 46.402 45.100 0.011 0.000 0.788 19 G HN 0.515 nan 8.290 nan 0.000 0.539 20 I N 1.430 122.009 120.570 0.015 0.000 2.394 20 I HA -0.050 4.121 4.170 0.001 0.000 0.251 20 I C 2.904 179.032 176.117 0.018 0.000 1.136 20 I CA 0.828 62.137 61.300 0.016 0.000 1.425 20 I CB -0.308 37.703 38.000 0.018 0.000 1.079 20 I HN 0.259 nan 8.210 nan 0.000 0.425 21 G N 0.179 108.992 108.800 0.021 0.000 2.625 21 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 21 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 21 G C 1.616 176.522 174.900 0.010 0.000 1.132 21 G CA 0.891 46.005 45.100 0.023 0.000 0.782 21 G HN 0.521 nan 8.290 nan 0.000 0.538 22 S N -0.513 115.191 115.700 0.007 0.000 2.517 22 S HA 0.208 4.678 4.470 0.001 0.000 0.214 22 S C 2.044 176.647 174.600 0.004 0.000 0.991 22 S CA -0.235 57.965 58.200 0.001 0.000 0.906 22 S CB -0.042 63.159 63.200 0.000 0.000 0.789 22 S HN 0.286 nan 8.310 nan 0.000 0.513 23 I N 2.427 123.002 120.570 0.008 0.000 2.090 23 I HA -0.052 4.119 4.170 0.001 0.000 0.236 23 I C 2.942 179.065 176.117 0.009 0.000 1.064 23 I CA 1.495 62.800 61.300 0.009 0.000 1.324 23 I CB -1.092 36.915 38.000 0.011 0.000 1.044 23 I HN 0.471 nan 8.210 nan 0.000 0.399 24 G N 1.234 110.042 108.800 0.013 0.000 2.433 24 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 24 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 24 G C -0.612 174.295 174.900 0.012 0.000 1.186 24 G CA 0.766 45.875 45.100 0.014 0.000 0.779 24 G HN 0.303 nan 8.290 nan 0.000 0.543 25 P HA -0.020 nan 4.420 nan 0.000 0.217 25 P C 2.154 179.456 177.300 0.004 0.000 1.150 25 P CA 1.668 64.772 63.100 0.006 0.000 0.832 25 P CB -0.414 31.282 31.700 -0.006 0.000 0.787 26 G N -0.175 108.626 108.800 0.002 0.000 2.446 26 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 26 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 26 G C 1.503 176.405 174.900 0.004 0.000 1.168 26 G CA 0.644 45.745 45.100 0.002 0.000 0.771 26 G HN 0.219 nan 8.290 nan 0.000 0.551 27 L N 0.659 121.885 121.223 0.005 0.000 2.056 27 L HA 0.057 4.398 4.340 0.001 0.000 0.207 27 L C 3.198 180.071 176.870 0.006 0.000 1.078 27 L CA 1.059 55.902 54.840 0.005 0.000 0.749 27 L CB -0.619 41.443 42.059 0.006 0.000 0.901 27 L HN 0.323 nan 8.230 nan 0.000 0.433 28 G N -1.107 107.698 108.800 0.007 0.000 2.418 28 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 28 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 28 G C 1.492 176.397 174.900 0.008 0.000 1.158 28 G CA 0.322 45.427 45.100 0.008 0.000 0.771 28 G HN 0.366 nan 8.290 nan 0.000 0.545 29 Q N 0.014 119.819 119.800 0.008 0.000 2.124 29 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 29 Q C 2.832 178.835 176.000 0.005 0.000 0.977 29 Q CA 1.065 56.873 55.803 0.008 0.000 0.850 29 Q CB -0.343 28.398 28.738 0.006 0.000 0.901 29 Q HN 0.471 nan 8.270 nan 0.000 0.429 30 G N 0.698 109.501 108.800 0.004 0.000 2.421 30 G HA2 -0.338 3.622 3.960 0.001 0.000 0.216 30 G HA3 -0.338 3.622 3.960 0.001 0.000 0.216 30 G C 1.337 176.238 174.900 0.002 0.000 1.171 30 G CA 1.005 46.107 45.100 0.003 0.000 0.775 30 G HN 0.246 nan 8.290 nan 0.000 0.543 31 Q N 0.953 120.754 119.800 0.002 0.000 2.030 31 Q HA 0.014 4.355 4.340 0.001 0.000 0.204 31 Q C 2.654 178.654 176.000 0.000 0.000 0.986 31 Q CA 2.391 58.195 55.803 0.001 0.000 0.843 31 Q CB -0.753 27.986 28.738 0.001 0.000 0.904 31 Q HN 0.361 nan 8.270 nan 0.000 0.420 32 A N 0.294 123.115 122.820 0.001 0.000 1.877 32 A HA -0.018 4.303 4.320 0.001 0.000 0.216 32 A C 2.325 179.909 177.584 0.001 0.000 1.186 32 A CA 2.010 54.047 52.037 0.000 0.000 0.620 32 A CB -1.283 17.718 19.000 0.002 0.000 0.822 32 A HN 0.570 nan 8.150 nan 0.000 0.443 33 A N -0.497 122.325 122.820 0.003 0.000 1.933 33 A HA 0.135 4.455 4.320 0.001 0.000 0.218 33 A C 2.403 179.988 177.584 0.002 0.000 1.175 33 A CA 1.904 53.943 52.037 0.003 0.000 0.628 33 A CB -1.372 17.630 19.000 0.003 0.000 0.814 33 A HN 0.724 nan 8.150 nan 0.000 0.444 34 G N -0.987 107.814 108.800 0.001 0.000 2.421 34 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 34 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 34 G C 1.550 176.450 174.900 -0.000 0.000 1.171 34 G CA 0.951 46.051 45.100 0.000 0.000 0.775 34 G HN 0.504 nan 8.290 nan 0.000 0.543 35 Q N 0.413 120.212 119.800 -0.001 0.000 2.167 35 Q HA -0.000 4.341 4.340 0.001 0.000 0.202 35 Q C 2.963 178.962 176.000 -0.002 0.000 0.970 35 Q CA 1.237 57.039 55.803 -0.002 0.000 0.855 35 Q CB -0.459 28.277 28.738 -0.003 0.000 0.911 35 Q HN 0.473 nan 8.270 nan 0.000 0.438 36 A N 1.140 123.960 122.820 -0.001 0.000 1.858 36 A HA -0.145 4.175 4.320 0.001 0.000 0.216 36 A C 2.356 179.940 177.584 0.000 0.000 1.190 36 A CA 2.023 54.060 52.037 -0.000 0.000 0.617 36 A CB -0.897 18.104 19.000 0.001 0.000 0.827 36 A HN 0.293 nan 8.150 nan 0.000 0.443 37 V N -1.671 118.243 119.914 0.000 0.000 2.515 37 V HA -0.195 3.926 4.120 0.001 0.000 0.250 37 V C 2.129 178.223 176.094 -0.000 0.000 1.058 37 V CA 2.351 64.651 62.300 0.000 0.000 1.064 37 V CB -0.964 30.860 31.823 0.001 0.000 0.675 37 V HN 0.688 nan 8.190 nan 0.000 0.461 38 E N 1.605 121.805 120.200 -0.000 0.000 2.150 38 E HA -0.093 4.258 4.350 0.001 0.000 0.193 38 E C 2.181 178.781 176.600 -0.001 0.000 0.985 38 E CA 1.384 57.784 56.400 -0.001 0.000 0.814 38 E CB -0.542 29.158 29.700 -0.001 0.000 0.752 38 E HN 0.651 nan 8.360 nan 0.000 0.466 39 G N 1.175 109.974 108.800 -0.001 0.000 2.402 39 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 39 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 39 G C 1.579 176.479 174.900 -0.001 0.000 1.162 39 G CA 0.643 45.742 45.100 -0.001 0.000 0.777 39 G HN 0.236 nan 8.290 nan 0.000 0.539 40 I N 1.418 121.988 120.570 -0.000 0.000 2.286 40 I HA -0.169 4.002 4.170 0.001 0.000 0.248 40 I C 3.242 179.359 176.117 -0.000 0.000 1.115 40 I CA 0.944 62.244 61.300 -0.000 0.000 1.392 40 I CB -0.125 37.876 38.000 0.000 0.000 1.065 40 I HN 0.237 nan 8.210 nan 0.000 0.418 41 A N 0.578 123.397 122.820 -0.000 0.000 1.933 41 A HA -0.222 4.098 4.320 0.001 0.000 0.218 41 A C 2.465 180.049 177.584 -0.000 0.000 1.175 41 A CA 1.529 53.566 52.037 -0.000 0.000 0.628 41 A CB -0.563 18.437 19.000 -0.000 0.000 0.814 41 A HN 0.357 nan 8.150 nan 0.000 0.444 42 R N -1.511 118.989 120.500 -0.001 0.000 2.073 42 R HA -0.028 4.313 4.340 0.001 0.000 0.229 42 R C -0.077 176.223 176.300 -0.001 0.000 1.120 42 R CA 1.153 57.253 56.100 -0.001 0.000 0.967 42 R CB 0.066 30.365 30.300 -0.001 0.000 0.862 42 R HN 0.334 nan 8.270 nan 0.000 0.436 43 Q N -0.484 119.315 119.800 -0.001 0.000 3.090 43 Q HA 0.224 4.565 4.340 0.001 0.000 0.241 43 Q C -2.246 173.754 176.000 -0.000 0.000 0.958 43 Q CA -1.799 54.003 55.803 -0.001 0.000 0.715 43 Q CB 2.081 30.819 28.738 -0.001 0.000 1.298 43 Q HN 0.157 nan 8.270 nan 0.000 0.468 44 P HA -0.143 nan 4.420 nan 0.000 0.219 44 P C 0.754 178.054 177.300 0.000 0.000 1.146 44 P CA 1.182 64.283 63.100 0.000 0.000 0.808 44 P CB 0.518 32.218 31.700 0.000 0.000 0.779 45 E N -0.650 119.550 120.200 0.000 0.000 2.338 45 E HA -0.037 4.314 4.350 0.001 0.000 0.197 45 E C 1.546 178.146 176.600 0.000 0.000 1.007 45 E CA 0.681 57.081 56.400 0.000 0.000 0.849 45 E CB -0.271 29.429 29.700 0.000 0.000 0.774 45 E HN 0.191 nan 8.360 nan 0.000 0.506 46 A N 1.144 123.964 122.820 0.000 0.000 2.302 46 A HA -0.042 4.279 4.320 0.001 0.000 0.219 46 A C 1.776 179.360 177.584 0.001 0.000 1.243 46 A CA -0.011 52.026 52.037 0.000 0.000 0.856 46 A CB -0.086 18.914 19.000 -0.000 0.000 0.893 46 A HN 0.090 nan 8.150 nan 0.000 0.491 47 E N 0.788 120.989 120.200 0.001 0.000 2.085 47 E HA -0.200 4.151 4.350 0.001 0.000 0.194 47 E C 2.008 178.610 176.600 0.002 0.000 0.994 47 E CA 1.603 58.004 56.400 0.001 0.000 0.801 47 E CB -0.362 29.339 29.700 0.001 0.000 0.743 47 E HN 0.517 nan 8.360 nan 0.000 0.453 48 G N 1.229 110.031 108.800 0.002 0.000 2.418 48 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 48 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 48 G C 1.671 176.573 174.900 0.004 0.000 1.158 48 G CA 1.003 46.105 45.100 0.003 0.000 0.771 48 G HN 0.259 nan 8.290 nan 0.000 0.545 49 K N -0.193 120.209 120.400 0.003 0.000 2.062 49 K HA 0.121 4.442 4.320 0.001 0.000 0.205 49 K C 2.426 179.028 176.600 0.003 0.000 1.051 49 K CA 0.713 57.002 56.287 0.003 0.000 0.941 49 K CB -0.164 32.337 32.500 0.001 0.000 0.719 49 K HN 0.308 nan 8.250 nan 0.000 0.440 50 I N 0.784 121.355 120.570 0.002 0.000 2.202 50 I HA -0.245 3.926 4.170 0.001 0.000 0.242 50 I C 2.699 178.818 176.117 0.004 0.000 1.091 50 I CA 1.046 62.347 61.300 0.001 0.000 1.368 50 I CB -0.157 37.843 38.000 0.001 0.000 1.058 50 I HN 0.123 nan 8.210 nan 0.000 0.410 51 R N 0.777 121.280 120.500 0.005 0.000 2.091 51 R HA -0.161 4.180 4.340 0.001 0.000 0.238 51 R C 2.323 178.629 176.300 0.010 0.000 1.136 51 R CA 1.719 57.823 56.100 0.007 0.000 0.959 51 R CB -0.571 29.733 30.300 0.006 0.000 0.856 51 R HN 0.457 nan 8.270 nan 0.000 0.437 52 G N -1.015 107.791 108.800 0.010 0.000 2.418 52 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 52 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 52 G C 1.319 176.230 174.900 0.019 0.000 1.158 52 G CA 1.203 46.312 45.100 0.015 0.000 0.771 52 G HN 0.315 nan 8.290 nan 0.000 0.545 53 T N 0.966 115.528 114.554 0.012 0.000 2.857 53 T HA 0.043 4.394 4.350 0.001 0.000 0.266 53 T C 2.213 176.920 174.700 0.012 0.000 1.048 53 T CA 0.456 62.562 62.100 0.009 0.000 1.139 53 T CB -0.138 68.729 68.868 -0.002 0.000 0.874 53 T HN 0.098 nan 8.240 nan 0.000 0.455 54 L N 0.835 122.065 121.223 0.012 0.000 2.017 54 L HA -0.043 4.298 4.340 0.001 0.000 0.208 54 L C 2.372 179.258 176.870 0.027 0.000 1.073 54 L CA 1.541 56.390 54.840 0.015 0.000 0.745 54 L CB -0.528 41.537 42.059 0.010 0.000 0.894 54 L HN 0.312 nan 8.230 nan 0.000 0.432 55 L N -0.320 120.920 121.223 0.028 0.000 2.012 55 L HA -0.274 4.067 4.340 0.001 0.000 0.210 55 L C 2.573 179.479 176.870 0.060 0.000 1.073 55 L CA 1.347 56.207 54.840 0.034 0.000 0.748 55 L CB -0.344 41.731 42.059 0.027 0.000 0.891 55 L HN 0.384 nan 8.230 nan 0.000 0.431 56 L N -0.899 120.369 121.223 0.075 0.000 2.083 56 L HA -0.195 4.145 4.340 0.001 0.000 0.209 56 L C 2.457 179.452 176.870 0.208 0.000 1.083 56 L CA 1.902 56.826 54.840 0.139 0.000 0.752 56 L CB -0.500 41.629 42.059 0.115 0.000 0.899 56 L HN 0.290 nan 8.230 nan 0.000 0.433 57 S N 0.297 116.061 115.700 0.108 0.000 2.368 57 S HA -0.098 4.373 4.470 0.001 0.000 0.224 57 S C 1.992 176.663 174.600 0.118 0.000 1.029 57 S CA 1.022 59.275 58.200 0.088 0.000 0.988 57 S CB -0.197 63.014 63.200 0.018 0.000 0.838 57 S HN 0.419 nan 8.310 nan 0.000 0.462 58 L N 1.237 122.507 121.223 0.079 0.000 2.083 58 L HA -0.135 4.205 4.340 0.001 0.000 0.209 58 L C 2.801 179.705 176.870 0.057 0.000 1.083 58 L CA 1.165 56.037 54.840 0.054 0.000 0.752 58 L CB -0.713 41.364 42.059 0.029 0.000 0.899 58 L HN 0.325 nan 8.230 nan 0.000 0.433 59 A N -0.124 122.739 122.820 0.072 0.000 1.877 59 A HA -0.221 4.100 4.320 0.001 0.000 0.216 59 A C 2.084 179.665 177.584 -0.005 0.000 1.186 59 A CA 1.453 53.500 52.037 0.017 0.000 0.620 59 A CB -0.882 18.118 19.000 0.000 0.000 0.822 59 A HN 0.291 nan 8.150 nan 0.000 0.443 60 F N -0.462 119.473 119.950 -0.025 0.000 2.126 60 F HA -0.211 4.317 4.527 0.002 0.000 0.299 60 F C 2.593 178.367 175.800 -0.044 0.000 1.096 60 F CA 1.958 59.945 58.000 -0.021 0.000 1.255 60 F CB -0.241 38.759 39.000 -0.001 0.000 0.997 60 F HN 0.140 nan 8.300 nan 0.000 0.479 61 M N -1.000 118.684 119.600 0.140 0.000 2.236 61 M HA -0.149 4.332 4.480 0.001 0.000 0.266 61 M C 2.111 178.395 176.300 -0.027 0.000 1.070 61 M CA 1.355 56.687 55.300 0.053 0.000 1.137 61 M CB -0.307 32.321 32.600 0.047 0.000 1.378 61 M HN -0.012 nan 8.290 nan 0.000 0.426 62 E N 0.943 121.117 120.200 -0.044 0.000 2.077 62 E HA -0.146 4.204 4.350 0.001 0.000 0.193 62 E C 1.848 178.338 176.600 -0.183 0.000 0.989 62 E CA 1.737 58.085 56.400 -0.087 0.000 0.800 62 E CB -0.081 29.579 29.700 -0.066 0.000 0.746 62 E HN 0.408 nan 8.360 nan 0.000 0.452 63 A N 0.509 123.179 122.820 -0.250 0.000 1.978 63 A HA -0.171 4.150 4.320 0.001 0.000 0.220 63 A C 2.208 179.260 177.584 -0.886 0.000 1.170 63 A CA 1.423 53.160 52.037 -0.500 0.000 0.636 63 A CB -0.734 18.005 19.000 -0.436 0.000 0.810 63 A HN 0.351 nan 8.150 nan 0.000 0.448 64 L N -0.911 120.022 121.223 -0.484 0.000 2.046 64 L HA -0.173 4.167 4.340 0.001 0.000 0.208 64 L C 2.730 179.460 176.870 -0.233 0.000 1.077 64 L CA 1.864 56.513 54.840 -0.319 0.000 0.747 64 L CB -1.013 41.019 42.059 -0.046 0.000 0.896 64 L HN 0.342 nan 8.230 nan 0.000 0.432 65 T N -0.087 114.362 114.554 -0.176 0.000 2.904 65 T HA -0.043 4.308 4.350 0.001 0.000 0.267 65 T C 1.930 176.566 174.700 -0.106 0.000 1.059 65 T CA 0.929 62.973 62.100 -0.093 0.000 1.137 65 T CB -0.122 68.710 68.868 -0.060 0.000 0.879 65 T HN 0.188 nan 8.240 nan 0.000 0.467 66 I N 0.408 120.854 120.570 -0.207 0.000 2.361 66 I HA -0.187 3.984 4.170 0.001 0.000 0.251 66 I C 2.017 178.111 176.117 -0.039 0.000 1.133 66 I CA 1.261 62.473 61.300 -0.147 0.000 1.413 66 I CB -0.363 37.526 38.000 -0.186 0.000 1.073 66 I HN 0.237 nan 8.210 nan 0.000 0.424 67 Y N 0.782 121.081 120.300 -0.002 0.000 2.181 67 Y HA -0.131 4.420 4.550 0.001 0.000 0.288 67 Y C 2.640 178.543 175.900 0.006 0.000 1.146 67 Y CA 0.843 58.943 58.100 0.000 0.000 1.164 67 Y CB -1.696 36.765 38.460 0.001 0.000 0.982 67 Y HN 0.112 nan 8.280 nan 0.000 0.515 68 G N 0.049 108.936 108.800 0.144 0.000 2.418 68 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 68 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 68 G C 1.743 176.681 174.900 0.063 0.000 1.158 68 G CA 1.031 46.182 45.100 0.085 0.000 0.771 68 G HN 0.380 nan 8.290 nan 0.000 0.545 69 L N 0.827 122.079 121.223 0.048 0.000 2.046 69 L HA -0.015 4.326 4.340 0.001 0.000 0.208 69 L C 2.861 179.768 176.870 0.062 0.000 1.077 69 L CA 1.447 56.314 54.840 0.045 0.000 0.747 69 L CB -0.496 41.578 42.059 0.026 0.000 0.896 69 L HN 0.078 nan 8.230 nan 0.000 0.432 70 V N -1.204 118.756 119.914 0.076 0.000 2.295 70 V HA -0.277 3.843 4.120 0.001 0.000 0.246 70 V C 2.522 178.655 176.094 0.066 0.000 1.049 70 V CA 1.661 64.007 62.300 0.078 0.000 1.024 70 V CB -0.453 31.429 31.823 0.098 0.000 0.648 70 V HN 0.350 nan 8.190 nan 0.000 0.447 71 V N 0.293 120.245 119.914 0.064 0.000 2.287 71 V HA -0.301 3.819 4.120 0.001 0.000 0.248 71 V C 2.710 178.825 176.094 0.035 0.000 1.053 71 V CA 2.173 64.499 62.300 0.044 0.000 1.027 71 V CB -1.136 30.715 31.823 0.046 0.000 0.646 71 V HN 0.577 nan 8.190 nan 0.000 0.447 72 A N -0.423 122.422 122.820 0.041 0.000 1.902 72 A HA -0.167 4.154 4.320 0.001 0.000 0.217 72 A C 2.199 179.805 177.584 0.036 0.000 1.181 72 A CA 1.870 53.924 52.037 0.028 0.000 0.623 72 A CB -0.515 18.503 19.000 0.031 0.000 0.818 72 A HN 0.523 nan 8.150 nan 0.000 0.443 73 L N -0.677 120.600 121.223 0.089 0.000 2.093 73 L HA -0.124 4.217 4.340 0.001 0.000 0.208 73 L C 2.484 179.450 176.870 0.159 0.000 1.085 73 L CA 0.802 55.755 54.840 0.189 0.000 0.755 73 L CB -0.539 41.644 42.059 0.206 0.000 0.904 73 L HN 0.233 nan 8.230 nan 0.000 0.435 74 V N 0.244 120.205 119.914 0.080 0.000 2.343 74 V HA -0.283 3.838 4.120 0.001 0.000 0.247 74 V C 2.360 178.450 176.094 -0.007 0.000 1.051 74 V CA 1.612 63.934 62.300 0.037 0.000 1.036 74 V CB -0.364 31.461 31.823 0.003 0.000 0.654 74 V HN 0.366 nan 8.190 nan 0.000 0.451 75 L N -1.133 120.076 121.223 -0.023 0.000 2.201 75 L HA -0.118 4.223 4.340 0.001 0.000 0.212 75 L C 2.179 178.987 176.870 -0.103 0.000 1.105 75 L CA 0.806 55.614 54.840 -0.052 0.000 0.775 75 L CB -0.281 41.760 42.059 -0.029 0.000 0.913 75 L HN 0.316 nan 8.230 nan 0.000 0.440 76 L N -2.205 118.918 121.223 -0.167 0.000 2.357 76 L HA 0.063 4.404 4.340 0.001 0.000 0.211 76 L C 1.512 178.056 176.870 -0.544 0.000 1.075 76 L CA 1.541 56.131 54.840 -0.417 0.000 0.830 76 L CB -0.256 41.422 42.059 -0.634 0.000 0.996 76 L HN 0.062 nan 8.230 nan 0.000 0.467 77 F N -1.599 118.341 119.950 -0.017 0.000 2.784 77 F HA 0.465 4.992 4.527 0.000 0.000 0.323 77 F C 1.073 176.857 175.800 -0.027 0.000 1.085 77 F CA 0.092 58.081 58.000 -0.018 0.000 1.196 77 F CB 0.138 39.129 39.000 -0.014 0.000 1.053 77 F HN -0.080 nan 8.300 nan 0.000 0.578 78 A N 0.241 123.120 122.820 0.099 0.000 3.045 78 A HA 0.255 4.576 4.320 0.001 0.000 0.244 78 A C -0.363 177.192 177.584 -0.047 0.000 0.917 78 A CA -0.474 51.582 52.037 0.030 0.000 1.075 78 A CB -0.822 18.196 19.000 0.030 0.000 1.202 78 A HN 0.141 nan 8.150 nan 0.000 0.486 79 N N 1.916 120.578 118.700 -0.063 0.000 2.447 79 N HA 0.184 4.925 4.740 0.001 0.000 0.263 79 N C -0.861 174.530 175.510 -0.198 0.000 1.226 79 N CA -0.837 52.138 53.050 -0.126 0.000 0.906 79 N CB 1.099 39.540 38.487 -0.076 0.000 1.060 79 N HN 0.222 nan 8.380 nan 0.000 0.468 80 P HA -0.062 nan 4.420 nan 0.000 0.229 80 P C 0.040 177.083 177.300 -0.428 0.000 1.160 80 P CA 1.242 64.025 63.100 -0.529 0.000 0.777 80 P CB 0.145 31.303 31.700 -0.903 0.000 0.814 81 F N -0.446 119.503 119.950 -0.001 0.000 2.537 81 F HA 0.107 4.634 4.527 0.001 0.000 0.277 81 F C 1.516 177.314 175.800 -0.004 0.000 1.013 81 F CA -0.279 57.720 58.000 -0.003 0.000 1.332 81 F CB 0.086 39.083 39.000 -0.005 0.000 1.108 81 F HN -0.303 nan 8.300 nan 0.000 0.679 82 V N 0.000 120.008 119.914 0.156 0.000 0.000 82 V HA 0.000 4.121 4.120 0.001 0.000 0.000 82 V CA 0.000 62.352 62.300 0.086 0.000 0.000 82 V CB 0.000 31.872 31.823 0.082 0.000 0.000 82 V HN 0.000 nan 8.190 nan 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