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 2hgi_1_M DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 1.810 122.379 120.570 -0.001 0.000 2.498 4 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 4 I C -0.631 175.485 176.117 -0.002 0.000 1.032 4 I CA -1.077 60.222 61.300 -0.001 0.000 1.073 4 I CB 1.935 39.934 38.000 -0.002 0.000 1.251 4 I HN 0.541 nan 8.210 nan 0.000 0.426 5 R N 8.213 128.712 120.500 -0.002 0.000 2.404 5 R HA 0.741 5.081 4.340 -0.000 0.000 0.291 5 R C -1.278 175.021 176.300 -0.002 0.000 1.025 5 R CA -0.173 55.926 56.100 -0.002 0.000 0.991 5 R CB 0.929 31.228 30.300 -0.002 0.000 1.053 5 R HN 0.615 nan 8.270 nan 0.000 0.479 6 I N -1.145 119.424 120.570 -0.002 0.000 2.656 6 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 6 I C -1.289 174.827 176.117 -0.002 0.000 1.144 6 I CA -1.028 60.271 61.300 -0.002 0.000 1.038 6 I CB 2.634 40.632 38.000 -0.003 0.000 1.244 6 I HN 0.548 nan 8.210 nan 0.000 0.420 7 K N 5.961 126.360 120.400 -0.003 0.000 2.376 7 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 7 K C -1.645 174.953 176.600 -0.003 0.000 0.939 7 K CA -0.731 55.555 56.287 -0.002 0.000 0.809 7 K CB 2.252 34.751 32.500 -0.002 0.000 1.121 7 K HN 0.625 nan 8.250 nan 0.000 0.425 8 L N 5.712 126.935 121.223 -0.000 0.000 2.345 8 L HA 0.422 4.762 4.340 -0.000 0.000 0.274 8 L C -0.694 176.178 176.870 0.003 0.000 0.999 8 L CA -0.742 54.096 54.840 -0.002 0.000 0.849 8 L CB 1.166 43.223 42.059 -0.002 0.000 1.220 8 L HN 0.656 nan 8.230 nan 0.000 0.422 9 R N 2.742 123.238 120.500 -0.005 0.000 2.265 9 R HA 0.750 5.090 4.340 -0.000 0.000 0.319 9 R C -0.144 176.145 176.300 -0.017 0.000 1.006 9 R CA -0.516 55.582 56.100 -0.003 0.000 0.880 9 R CB 1.415 31.702 30.300 -0.023 0.000 1.077 9 R HN 0.525 nan 8.270 nan 0.000 0.454 10 G N 1.337 110.139 108.800 0.003 0.000 2.658 10 G HA2 0.408 4.368 3.960 -0.000 0.000 0.292 10 G HA3 0.408 4.368 3.960 -0.000 0.000 0.292 10 G C -0.964 173.934 174.900 -0.002 0.000 1.320 10 G CA -0.914 44.179 45.100 -0.011 0.000 0.933 10 G HN 0.603 nan 8.290 nan 0.000 0.476 11 F N -0.846 118.991 119.950 -0.189 0.000 2.293 11 F HA 0.194 4.721 4.527 -0.000 0.000 0.272 11 F C 1.331 176.892 175.800 -0.397 0.000 1.053 11 F CA -0.299 57.541 58.000 -0.266 0.000 1.152 11 F CB 0.467 39.395 39.000 -0.120 0.000 1.119 11 F HN 0.280 nan 8.300 nan 0.000 0.564 12 D N 0.922 121.324 120.400 0.004 0.000 2.629 12 D HA -0.199 4.441 4.640 -0.000 0.000 0.228 12 D C -0.127 176.151 176.300 -0.036 0.000 1.127 12 D CA 0.744 54.722 54.000 -0.037 0.000 0.855 12 D CB 0.278 41.088 40.800 0.016 0.000 1.180 12 D HN 0.316 nan 8.370 nan 0.000 0.484 13 H N 3.444 122.507 119.070 -0.012 0.000 2.655 13 H HA 0.132 4.688 4.556 -0.000 0.000 0.309 13 H C -0.040 175.337 175.328 0.082 0.000 1.180 13 H CA 0.006 56.134 56.048 0.134 0.000 1.087 13 H CB 0.293 30.204 29.762 0.247 0.000 1.494 13 H HN 0.324 nan 8.280 nan 0.000 0.515 14 K N -1.639 118.795 120.400 0.056 0.000 2.648 14 K HA -0.003 4.317 4.320 -0.000 0.000 0.194 14 K C 1.845 178.448 176.600 0.005 0.000 1.721 14 K CA 0.619 56.930 56.287 0.041 0.000 1.183 14 K CB 0.325 32.863 32.500 0.063 0.000 1.618 14 K HN 0.107 nan 8.250 nan 0.000 0.595 15 T N 0.995 115.550 114.554 0.002 0.000 2.777 15 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 15 T C 1.538 176.230 174.700 -0.012 0.000 1.040 15 T CA 1.009 63.108 62.100 -0.001 0.000 1.141 15 T CB -0.007 68.865 68.868 0.006 0.000 0.868 15 T HN -0.039 nan 8.240 nan 0.000 0.444 16 L N 1.509 122.716 121.223 -0.026 0.000 2.131 16 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 16 L C 2.420 179.269 176.870 -0.036 0.000 1.092 16 L CA 1.701 56.524 54.840 -0.028 0.000 0.759 16 L CB -1.321 40.722 42.059 -0.027 0.000 0.903 16 L HN 0.391 nan 8.230 nan 0.000 0.435 17 D N 0.169 120.538 120.400 -0.051 0.000 2.078 17 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 17 D C 2.188 178.479 176.300 -0.014 0.000 0.990 17 D CA 1.611 55.589 54.000 -0.037 0.000 0.827 17 D CB 0.215 40.997 40.800 -0.030 0.000 0.975 17 D HN 0.237 nan 8.370 nan 0.000 0.451 18 A N 1.001 123.817 122.820 -0.007 0.000 1.883 18 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 18 A C 2.504 180.087 177.584 -0.003 0.000 1.186 18 A CA 2.292 54.329 52.037 -0.001 0.000 0.624 18 A CB -0.695 18.307 19.000 0.003 0.000 0.822 18 A HN 0.189 nan 8.150 nan 0.000 0.444 19 S N 0.052 115.749 115.700 -0.005 0.000 2.354 19 S HA -0.083 4.387 4.470 -0.000 0.000 0.219 19 S C 2.385 176.982 174.600 -0.005 0.000 1.035 19 S CA 1.453 59.651 58.200 -0.004 0.000 1.037 19 S CB -0.775 62.422 63.200 -0.005 0.000 0.956 19 S HN 0.862 nan 8.310 nan 0.000 0.428 20 A N 1.686 124.502 122.820 -0.007 0.000 1.908 20 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 20 A C 2.223 179.804 177.584 -0.005 0.000 1.181 20 A CA 2.009 54.042 52.037 -0.007 0.000 0.627 20 A CB -0.882 18.112 19.000 -0.010 0.000 0.818 20 A HN 0.666 nan 8.150 nan 0.000 0.445 21 Q N -1.016 118.781 119.800 -0.005 0.000 2.016 21 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 21 Q C 1.929 177.929 176.000 -0.001 0.000 0.978 21 Q CA 1.557 57.358 55.803 -0.002 0.000 0.833 21 Q CB -0.241 28.497 28.738 -0.001 0.000 0.895 21 Q HN 0.363 nan 8.270 nan 0.000 0.427 22 K N 0.372 120.772 120.400 -0.000 0.000 2.032 22 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 22 K C 2.091 178.691 176.600 -0.000 0.000 1.048 22 K CA 0.950 57.237 56.287 0.000 0.000 0.927 22 K CB -0.357 32.143 32.500 0.000 0.000 0.712 22 K HN 0.279 nan 8.250 nan 0.000 0.441 23 I N 0.526 121.095 120.570 -0.001 0.000 2.315 23 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 23 I C 2.230 178.347 176.117 -0.001 0.000 1.117 23 I CA 0.785 62.084 61.300 -0.001 0.000 1.404 23 I CB -0.452 37.547 38.000 -0.002 0.000 1.071 23 I HN -0.175 nan 8.210 nan 0.000 0.419 24 V N 0.027 119.940 119.914 -0.001 0.000 2.358 24 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 24 V C 2.272 178.366 176.094 0.000 0.000 1.047 24 V CA 1.768 64.068 62.300 -0.001 0.000 1.035 24 V CB -0.588 31.234 31.823 -0.001 0.000 0.658 24 V HN 0.433 nan 8.190 nan 0.000 0.452 25 E N -0.117 120.084 120.200 0.000 0.000 2.170 25 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 25 E C 2.275 178.875 176.600 0.001 0.000 0.981 25 E CA 0.953 57.353 56.400 0.001 0.000 0.830 25 E CB -0.224 29.477 29.700 0.001 0.000 0.775 25 E HN 0.573 nan 8.360 nan 0.000 0.470 26 A N 1.478 124.299 122.820 0.001 0.000 1.872 26 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 26 A C 2.195 179.779 177.584 0.000 0.000 1.187 26 A CA 1.300 53.337 52.037 0.001 0.000 0.614 26 A CB -0.378 18.622 19.000 0.000 0.000 0.826 26 A HN 0.228 nan 8.150 nan 0.000 0.442 27 A N -1.067 121.753 122.820 -0.000 0.000 2.268 27 A HA 0.220 4.540 4.320 -0.000 0.000 0.221 27 A C 1.588 179.172 177.584 -0.000 0.000 1.287 27 A CA 0.148 52.184 52.037 -0.000 0.000 0.902 27 A CB -0.551 18.449 19.000 -0.001 0.000 0.877 27 A HN 0.449 nan 8.150 nan 0.000 0.487 28 R N -0.472 120.028 120.500 0.000 0.000 2.393 28 R HA 0.211 4.551 4.340 -0.000 0.000 0.244 28 R C 0.072 176.372 176.300 0.001 0.000 0.920 28 R CA 0.084 56.184 56.100 0.000 0.000 1.076 28 R CB 0.188 30.488 30.300 0.001 0.000 1.119 28 R HN 0.338 nan 8.270 nan 0.000 0.524 29 R N -0.539 119.961 120.500 0.000 0.000 2.718 29 R HA 0.145 4.485 4.340 -0.000 0.000 0.307 29 R C -0.345 175.955 176.300 0.000 0.000 1.244 29 R CA -0.021 56.079 56.100 0.000 0.000 1.348 29 R CB 1.170 31.470 30.300 0.001 0.000 1.304 29 R HN 0.180 nan 8.270 nan 0.000 0.663 30 S N -3.028 112.672 115.700 0.000 0.000 6.667 30 S HA 0.097 4.567 4.470 -0.000 0.000 0.084 30 S C 1.159 175.759 174.600 -0.000 0.000 1.309 30 S CA 0.125 58.325 58.200 -0.000 0.000 1.259 30 S CB -0.131 63.068 63.200 -0.000 0.000 1.772 30 S HN 0.300 nan 8.310 nan 0.000 0.565 31 G N 1.671 110.471 108.800 -0.000 0.000 3.056 31 G HA2 0.545 4.505 3.960 -0.000 0.000 0.175 31 G HA3 0.545 4.505 3.960 -0.000 0.000 0.175 31 G C 1.450 176.350 174.900 -0.000 0.000 1.894 31 G CA 0.697 45.797 45.100 -0.000 0.000 0.910 31 G HN 1.101 nan 8.290 nan 0.000 0.462 32 A N -2.446 120.374 122.820 -0.000 0.000 1.898 32 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 32 A C 1.805 179.389 177.584 0.000 0.000 1.183 32 A CA 2.359 54.396 52.037 -0.000 0.000 0.622 32 A CB -0.125 18.875 19.000 -0.000 0.000 0.824 32 A HN 0.607 nan 8.150 nan 0.000 0.444 33 Q N -4.362 115.438 119.800 -0.000 0.000 6.655 33 Q HA -0.060 4.280 4.340 -0.000 0.000 0.319 33 Q C -0.739 175.261 176.000 0.000 0.000 0.872 33 Q CA 0.572 56.375 55.803 0.000 0.000 0.822 33 Q CB -0.718 28.020 28.738 0.000 0.000 0.389 33 Q HN 0.896 nan 8.270 nan 0.000 1.025 34 V N -0.530 119.384 119.914 -0.000 0.000 3.105 34 V HA -0.122 3.998 4.120 -0.000 0.000 0.451 34 V C -0.120 175.973 176.094 -0.000 0.000 0.698 34 V CA 0.313 62.613 62.300 -0.000 0.000 1.970 34 V CB 0.033 31.855 31.823 -0.000 0.000 2.441 34 V HN 0.156 nan 8.190 nan 0.000 0.488 35 S N 1.726 117.426 115.700 -0.000 0.000 2.537 35 S HA 0.524 4.994 4.470 -0.000 0.000 0.246 35 S C 0.609 175.209 174.600 -0.000 0.000 1.036 35 S CA 1.196 59.395 58.200 -0.000 0.000 1.041 35 S CB -0.600 62.600 63.200 -0.000 0.000 0.799 35 S HN 2.791 nan 8.310 nan 0.000 0.456 36 G N 3.565 112.365 108.800 -0.000 0.000 3.295 36 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.627 36 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.627 36 G C -2.346 172.554 174.900 -0.000 0.000 0.847 36 G CA -0.552 44.548 45.100 -0.000 0.000 0.907 36 G HN 0.368 nan 8.290 nan 0.000 0.502 37 P HA -0.014 nan 4.420 nan 0.000 0.229 37 P C 0.916 178.215 177.300 -0.001 0.000 1.485 37 P CA 0.197 63.296 63.100 -0.002 0.000 1.217 37 P CB -0.430 31.267 31.700 -0.005 0.000 1.852 38 I N 4.808 125.378 120.570 -0.000 0.000 2.948 38 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 38 I C -0.378 175.740 176.117 0.002 0.000 1.181 38 I CA -0.908 60.393 61.300 0.001 0.000 1.372 38 I CB -0.131 37.870 38.000 0.001 0.000 1.443 38 I HN 0.121 nan 8.210 nan 0.000 0.554 39 P HA -0.200 nan 4.420 nan 0.000 0.223 39 P C 0.576 177.879 177.300 0.006 0.000 1.140 39 P CA 0.556 63.657 63.100 0.003 0.000 0.783 39 P CB 0.067 31.766 31.700 -0.000 0.000 0.759 40 L N 0.442 121.668 121.223 0.005 0.000 3.469 40 L HA -0.134 4.206 4.340 -0.000 0.000 0.552 40 L C -1.472 175.402 176.870 0.006 0.000 1.007 40 L CA -0.403 54.440 54.840 0.006 0.000 1.100 40 L CB -1.473 40.591 42.059 0.009 0.000 0.965 40 L HN 0.184 nan 8.230 nan 0.000 0.634 41 P HA -0.176 nan 4.420 nan 0.000 0.191 41 P C 0.317 177.614 177.300 -0.005 0.000 0.906 41 P CA 0.527 63.623 63.100 -0.006 0.000 1.011 41 P CB -0.395 31.301 31.700 -0.006 0.000 1.090 42 T N 4.039 118.582 114.554 -0.018 0.000 2.872 42 T HA -0.088 4.262 4.350 -0.000 0.000 0.292 42 T C 0.775 175.472 174.700 -0.006 0.000 1.036 42 T CA 0.353 62.438 62.100 -0.026 0.000 1.136 42 T CB 0.526 69.303 68.868 -0.152 0.000 1.052 42 T HN 0.452 nan 8.240 nan 0.000 0.512 43 R N 1.320 121.843 120.500 0.038 0.000 2.803 43 R HA 0.661 5.001 4.340 -0.000 0.000 0.276 43 R C -1.543 174.785 176.300 0.047 0.000 0.978 43 R CA -0.754 55.363 56.100 0.029 0.000 0.939 43 R CB 1.306 31.621 30.300 0.026 0.000 1.179 43 R HN 0.474 nan 8.270 nan 0.000 0.472 44 V N 3.864 123.782 119.914 0.006 0.000 2.715 44 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 44 V C -0.648 175.404 176.094 -0.069 0.000 1.054 44 V CA -0.985 61.306 62.300 -0.015 0.000 0.928 44 V CB 1.887 33.683 31.823 -0.046 0.000 1.007 44 V HN 0.742 nan 8.190 nan 0.000 0.437 45 R N 3.793 124.217 120.500 -0.126 0.000 2.407 45 R HA 0.501 4.841 4.340 -0.000 0.000 0.298 45 R C -0.617 175.279 176.300 -0.674 0.000 1.166 45 R CA -0.599 55.330 56.100 -0.285 0.000 1.006 45 R CB 0.833 31.023 30.300 -0.184 0.000 1.145 45 R HN 0.576 nan 8.270 nan 0.000 0.538 46 R N 2.144 122.304 120.500 -0.568 0.000 2.528 46 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 46 R C -0.273 175.630 176.300 -0.661 0.000 1.056 46 R CA -0.376 55.371 56.100 -0.588 0.000 1.117 46 R CB 0.556 30.669 30.300 -0.313 0.000 1.085 46 R HN 0.280 nan 8.270 nan 0.000 0.530 47 F N -1.649 118.397 119.950 0.160 0.000 2.596 47 F HA 0.375 4.902 4.527 -0.000 0.000 0.311 47 F C -0.186 175.797 175.800 0.305 0.000 1.116 47 F CA -1.007 57.116 58.000 0.205 0.000 0.957 47 F CB 1.538 40.654 39.000 0.194 0.000 1.250 47 F HN 0.194 nan 8.300 nan 0.000 0.444 48 T N 1.979 116.781 114.554 0.414 0.000 2.940 48 T HA 0.871 5.221 4.350 -0.000 0.000 0.288 48 T C -1.001 173.831 174.700 0.220 0.000 1.033 48 T CA -0.747 61.518 62.100 0.276 0.000 1.033 48 T CB 2.362 71.339 68.868 0.181 0.000 1.079 48 T HN 0.567 nan 8.240 nan 0.000 0.496 49 V N 1.481 121.474 119.914 0.133 0.000 3.225 49 V HA 0.371 4.491 4.120 -0.000 0.000 0.293 49 V C -1.044 175.081 176.094 0.052 0.000 1.405 49 V CA -1.000 61.374 62.300 0.123 0.000 1.038 49 V CB 2.311 34.254 31.823 0.201 0.000 1.123 49 V HN 0.812 nan 8.190 nan 0.000 0.447 50 I N 3.467 124.067 120.570 0.050 0.000 2.505 50 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 50 I C 1.594 177.719 176.117 0.014 0.000 1.104 50 I CA 0.126 61.439 61.300 0.021 0.000 1.387 50 I CB 0.477 38.503 38.000 0.044 0.000 1.404 50 I HN 0.663 nan 8.210 nan 0.000 0.528 51 R N 4.408 124.885 120.500 -0.039 0.000 2.073 51 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 51 R C 1.215 177.490 176.300 -0.041 0.000 1.134 51 R CA 1.084 57.158 56.100 -0.043 0.000 0.952 51 R CB -0.195 30.050 30.300 -0.092 0.000 0.850 51 R HN 0.789 nan 8.270 nan 0.000 0.433 52 G N 3.740 112.472 108.800 -0.113 0.000 2.530 52 G HA2 0.202 4.162 3.960 -0.000 0.000 0.313 52 G HA3 0.202 4.162 3.960 -0.000 0.000 0.313 52 G C -2.302 172.660 174.900 0.104 0.000 0.971 52 G CA -1.127 43.917 45.100 -0.092 0.000 1.237 52 G HN 0.073 nan 8.290 nan 0.000 0.446 53 P HA -0.026 nan 4.420 nan 0.000 0.271 53 P C 0.219 177.713 177.300 0.323 0.000 1.197 53 P CA 0.354 63.566 63.100 0.185 0.000 0.777 53 P CB 0.508 32.302 31.700 0.155 0.000 0.827 54 F N -0.836 119.164 119.950 0.083 0.000 2.149 54 F HA -0.237 4.290 4.527 -0.000 0.000 0.381 54 F C 0.106 175.940 175.800 0.056 0.000 1.228 54 F CA 0.204 58.238 58.000 0.058 0.000 1.167 54 F CB -0.956 38.069 39.000 0.042 0.000 3.604 54 F HN 0.748 nan 8.300 nan 0.000 0.451 55 K N 4.610 124.542 120.400 -0.780 0.000 2.456 55 K HA -0.086 4.234 4.320 -0.000 0.000 0.254 55 K C -0.779 175.372 176.600 -0.749 0.000 1.032 55 K CA 1.658 57.473 56.287 -0.786 0.000 1.133 55 K CB -0.284 31.630 32.500 -0.976 0.000 0.755 55 K HN 1.016 nan 8.250 nan 0.000 0.469 56 H N 2.189 121.092 119.070 -0.277 0.000 5.962 56 H HA 0.027 4.583 4.556 -0.000 0.000 0.861 56 H C -0.817 174.442 175.328 -0.115 0.000 1.962 56 H CA -0.454 55.483 56.048 -0.185 0.000 1.443 56 H CB 0.257 29.928 29.762 -0.153 0.000 4.408 56 H HN 0.807 nan 8.280 nan 0.000 0.691 57 K N 1.470 121.863 120.400 -0.012 0.000 3.319 57 K HA -0.035 4.285 4.320 -0.000 0.000 0.296 57 K C -0.204 176.401 176.600 0.008 0.000 0.916 57 K CA 0.806 57.089 56.287 -0.007 0.000 1.103 57 K CB 0.091 32.576 32.500 -0.025 0.000 1.142 57 K HN 0.416 nan 8.250 nan 0.000 0.416 58 D N -1.857 118.560 120.400 0.029 0.000 2.301 58 D HA -0.010 4.630 4.640 -0.000 0.000 0.532 58 D C 0.471 176.738 176.300 -0.055 0.000 0.978 58 D CA 0.057 54.053 54.000 -0.007 0.000 1.078 58 D CB 0.183 40.986 40.800 0.005 0.000 1.478 58 D HN 0.119 nan 8.370 nan 0.000 0.425 59 S N 1.016 116.667 115.700 -0.082 0.000 2.453 59 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 59 S C 1.258 175.780 174.600 -0.129 0.000 1.005 59 S CA 0.412 58.509 58.200 -0.171 0.000 0.949 59 S CB 0.412 63.430 63.200 -0.303 0.000 0.774 59 S HN 0.188 nan 8.310 nan 0.000 0.510 60 R N 1.549 121.993 120.500 -0.093 0.000 3.453 60 R HA 0.234 4.574 4.340 -0.000 0.000 0.168 60 R C 0.761 176.948 176.300 -0.188 0.000 0.688 60 R CA 0.754 56.791 56.100 -0.107 0.000 1.349 60 R CB -0.044 30.209 30.300 -0.078 0.000 0.630 60 R HN 0.420 nan 8.270 nan 0.000 0.482 61 E N -2.891 117.155 120.200 -0.257 0.000 3.085 61 E HA 0.010 4.360 4.350 -0.000 0.000 0.336 61 E C -1.941 174.404 176.600 -0.425 0.000 1.475 61 E CA -0.503 55.639 56.400 -0.431 0.000 1.494 61 E CB -0.098 29.374 29.700 -0.380 0.000 1.449 61 E HN 0.801 nan 8.360 nan 0.000 0.401 62 H N -0.719 118.168 119.070 -0.304 0.000 2.930 62 H HA 0.728 5.284 4.556 -0.000 0.000 0.371 62 H C -1.222 173.971 175.328 -0.226 0.000 1.169 62 H CA -0.825 55.078 56.048 -0.241 0.000 1.157 62 H CB 0.291 30.049 29.762 -0.007 0.000 1.789 62 H HN 0.313 nan 8.280 nan 0.000 0.547 63 F N -0.140 120.005 119.950 0.326 0.000 2.697 63 F HA 0.804 5.331 4.527 -0.000 0.000 0.386 63 F C -0.321 175.654 175.800 0.292 0.000 1.154 63 F CA -1.239 56.913 58.000 0.253 0.000 1.108 63 F CB 0.965 40.100 39.000 0.225 0.000 1.429 63 F HN 0.756 nan 8.300 nan 0.000 0.509 64 E N 0.167 120.669 120.200 0.504 0.000 2.401 64 E HA 0.614 4.964 4.350 -0.000 0.000 0.280 64 E C -2.063 174.739 176.600 0.336 0.000 1.039 64 E CA -0.932 55.611 56.400 0.239 0.000 0.814 64 E CB 2.189 31.860 29.700 -0.048 0.000 1.275 64 E HN 0.780 nan 8.360 nan 0.000 0.448 65 L N 1.403 122.799 121.223 0.287 0.000 2.381 65 L HA 0.842 5.182 4.340 -0.000 0.000 0.268 65 L C -0.835 176.202 176.870 0.278 0.000 0.997 65 L CA -0.465 54.612 54.840 0.394 0.000 0.818 65 L CB 1.373 43.860 42.059 0.714 0.000 1.310 65 L HN 0.904 nan 8.230 nan 0.000 0.416 66 R N 1.516 122.269 120.500 0.422 0.000 3.015 66 R HA 0.792 5.132 4.340 -0.000 0.000 0.258 66 R C -1.502 175.070 176.300 0.453 0.000 1.172 66 R CA -0.906 55.394 56.100 0.334 0.000 1.003 66 R CB 1.530 31.972 30.300 0.237 0.000 1.326 66 R HN 0.462 nan 8.270 nan 0.000 0.449 67 T N 0.356 115.115 114.554 0.343 0.000 2.933 67 T HA 0.436 4.786 4.350 -0.000 0.000 0.305 67 T C -1.369 173.588 174.700 0.428 0.000 1.092 67 T CA -0.717 61.562 62.100 0.299 0.000 1.008 67 T CB 1.228 70.162 68.868 0.111 0.000 1.102 67 T HN 0.494 nan 8.240 nan 0.000 0.469 68 H N 1.927 121.067 119.070 0.117 0.000 2.492 68 H HA 0.528 5.084 4.556 -0.000 0.000 0.345 68 H C -0.554 174.795 175.328 0.035 0.000 1.136 68 H CA -1.281 54.813 56.048 0.076 0.000 1.202 68 H CB 1.347 31.155 29.762 0.077 0.000 1.524 68 H HN 0.313 nan 8.280 nan 0.000 0.506 69 N N 2.659 121.438 118.700 0.131 0.000 2.448 69 N HA 0.223 4.963 4.740 -0.000 0.000 0.279 69 N C -0.706 174.827 175.510 0.038 0.000 1.025 69 N CA -0.810 52.279 53.050 0.065 0.000 0.898 69 N CB 1.691 40.204 38.487 0.042 0.000 1.303 69 N HN 0.367 nan 8.380 nan 0.000 0.495 70 R N 1.410 121.926 120.500 0.026 0.000 2.474 70 R HA 0.468 4.808 4.340 -0.000 0.000 0.295 70 R C -0.168 176.136 176.300 0.007 0.000 0.980 70 R CA -0.716 55.390 56.100 0.010 0.000 0.934 70 R CB 1.023 31.325 30.300 0.002 0.000 1.101 70 R HN 0.443 nan 8.270 nan 0.000 0.469 71 L N 3.975 125.201 121.223 0.004 0.000 2.732 71 L HA 0.164 4.504 4.340 -0.000 0.000 0.246 71 L C 1.184 178.054 176.870 0.000 0.000 1.407 71 L CA -0.175 54.666 54.840 0.002 0.000 0.861 71 L CB 0.528 42.588 42.059 0.002 0.000 1.161 71 L HN 0.358 nan 8.230 nan 0.000 0.510 72 V N 1.023 120.936 119.914 -0.001 0.000 2.277 72 V HA -0.291 3.829 4.120 -0.000 0.000 0.239 72 V C 0.395 176.489 176.094 -0.001 0.000 1.006 72 V CA 1.717 64.016 62.300 -0.001 0.000 1.018 72 V CB -0.468 31.354 31.823 -0.002 0.000 0.665 72 V HN 0.785 nan 8.190 nan 0.000 0.488 73 D N -1.557 118.843 120.400 -0.001 0.000 8.797 73 D HA -0.077 4.563 4.640 -0.000 0.000 0.267 73 D C -1.041 175.258 176.300 -0.001 0.000 2.451 73 D CA 0.576 54.575 54.000 -0.001 0.000 2.310 73 D CB -0.356 40.444 40.800 -0.001 0.000 0.927 73 D HN 0.387 nan 8.370 nan 0.000 0.634 74 I N 3.489 124.058 120.570 -0.001 0.000 2.466 74 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 74 I C 0.413 176.530 176.117 -0.001 0.000 1.026 74 I CA -0.880 60.419 61.300 -0.001 0.000 1.078 74 I CB 1.406 39.406 38.000 -0.001 0.000 1.249 74 I HN 0.302 nan 8.210 nan 0.000 0.429 75 I N 5.475 126.045 120.570 -0.001 0.000 3.078 75 I HA 0.263 4.433 4.170 -0.000 0.000 0.318 75 I C 0.009 176.125 176.117 -0.001 0.000 1.016 75 I CA -0.562 60.738 61.300 -0.001 0.000 1.130 75 I CB 0.654 38.654 38.000 -0.000 0.000 1.397 75 I HN 0.666 nan 8.210 nan 0.000 0.570 76 N N 2.520 121.220 118.700 -0.001 0.000 2.573 76 N HA -0.101 4.639 4.740 -0.000 0.000 0.275 76 N C -2.149 173.361 175.510 -0.001 0.000 1.208 76 N CA 0.071 53.120 53.050 -0.000 0.000 0.688 76 N CB -0.843 37.644 38.487 -0.000 0.000 0.882 76 N HN 0.426 nan 8.380 nan 0.000 0.548 77 P HA -0.111 nan 4.420 nan 0.000 0.279 77 P C 0.159 177.458 177.300 -0.001 0.000 1.451 77 P CA 0.175 63.274 63.100 -0.001 0.000 0.783 77 P CB -0.414 31.286 31.700 -0.001 0.000 1.490 78 N N 1.876 120.576 118.700 -0.001 0.000 2.211 78 N HA -0.161 4.579 4.740 -0.000 0.000 0.283 78 N C 1.574 177.084 175.510 -0.001 0.000 1.393 78 N CA -0.348 52.702 53.050 -0.000 0.000 0.954 78 N CB 0.133 38.620 38.487 -0.000 0.000 1.349 78 N HN -0.071 nan 8.380 nan 0.000 0.491 79 R N 3.448 123.948 120.500 -0.001 0.000 2.320 79 R HA -0.405 3.935 4.340 -0.000 0.000 0.194 79 R C 1.583 177.883 176.300 -0.001 0.000 1.075 79 R CA 2.726 58.826 56.100 -0.001 0.000 0.442 79 R CB -1.319 28.981 30.300 -0.001 0.000 0.754 79 R HN 0.726 nan 8.270 nan 0.000 0.265 80 K N -0.857 119.543 120.400 -0.000 0.000 2.127 80 K HA -0.251 4.069 4.320 -0.000 0.000 0.222 80 K C 1.963 178.563 176.600 -0.001 0.000 1.034 80 K CA 3.455 59.742 56.287 -0.000 0.000 0.955 80 K CB -1.229 31.271 32.500 -0.000 0.000 0.786 80 K HN 0.704 nan 8.250 nan 0.000 0.465 81 T N 1.047 115.600 114.554 -0.001 0.000 2.680 81 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 81 T C 1.822 176.522 174.700 -0.001 0.000 1.033 81 T CA 1.905 64.004 62.100 -0.001 0.000 1.152 81 T CB -0.524 68.343 68.868 -0.001 0.000 0.859 81 T HN 0.310 nan 8.240 nan 0.000 0.452 82 I N 0.725 121.294 120.570 -0.001 0.000 2.707 82 I HA -0.204 3.966 4.170 -0.000 0.000 0.266 82 I C 2.317 178.433 176.117 -0.001 0.000 1.215 82 I CA 1.413 62.713 61.300 -0.001 0.000 1.442 82 I CB -0.292 37.708 38.000 -0.001 0.000 1.108 82 I HN 0.241 nan 8.210 nan 0.000 0.464 83 E N -0.447 119.752 120.200 -0.001 0.000 2.641 83 E HA 0.027 4.377 4.350 -0.000 0.000 0.224 83 E C 1.354 177.954 176.600 -0.001 0.000 0.951 83 E CA 0.033 56.433 56.400 -0.001 0.000 1.102 83 E CB 0.275 29.974 29.700 -0.001 0.000 1.091 83 E HN 0.166 nan 8.360 nan 0.000 0.507 84 Q N -0.013 119.787 119.800 -0.001 0.000 2.280 84 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 84 Q C 0.332 176.332 176.000 -0.000 0.000 0.903 84 Q CA 0.362 56.165 55.803 -0.000 0.000 0.948 84 Q CB 0.702 29.440 28.738 -0.000 0.000 1.058 84 Q HN 0.302 nan 8.270 nan 0.000 0.493 85 L N -3.429 117.794 121.223 -0.001 0.000 2.406 85 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 85 L C 1.817 178.687 176.870 -0.002 0.000 1.081 85 L CA 0.028 54.868 54.840 -0.001 0.000 1.089 85 L CB -0.614 41.444 42.059 -0.001 0.000 2.191 85 L HN -0.046 nan 8.230 nan 0.000 0.520 86 M N 0.299 119.898 119.600 -0.002 0.000 2.143 86 M HA -0.131 4.349 4.480 -0.000 0.000 0.258 86 M C -0.058 176.241 176.300 -0.002 0.000 1.071 86 M CA 1.793 57.092 55.300 -0.002 0.000 1.088 86 M CB 0.040 32.639 32.600 -0.002 0.000 1.360 86 M HN 0.313 nan 8.290 nan 0.000 0.404 87 T N 0.211 114.764 114.554 -0.001 0.000 3.954 87 T HA 0.411 4.761 4.350 -0.000 0.000 0.226 87 T C -0.504 174.195 174.700 -0.001 0.000 1.049 87 T CA -0.258 61.841 62.100 -0.001 0.000 1.481 87 T CB 0.198 69.066 68.868 -0.001 0.000 0.853 87 T HN 0.143 nan 8.240 nan 0.000 0.632 88 L N 2.867 124.090 121.223 -0.001 0.000 2.399 88 L HA 0.305 4.645 4.340 -0.000 0.000 0.266 88 L C -0.972 175.898 176.870 -0.000 0.000 1.516 88 L CA -0.545 54.295 54.840 -0.000 0.000 0.715 88 L CB 0.572 42.631 42.059 -0.000 0.000 0.933 88 L HN 0.425 nan 8.230 nan 0.000 0.524 89 D N -0.045 120.355 120.400 -0.000 0.000 2.423 89 D HA 0.607 5.247 4.640 -0.000 0.000 0.235 89 D C 0.175 176.475 176.300 0.001 0.000 1.011 89 D CA -0.520 53.480 54.000 -0.000 0.000 0.963 89 D CB 3.071 43.870 40.800 -0.001 0.000 1.349 89 D HN 0.133 nan 8.370 nan 0.000 0.508 90 L N -1.427 119.796 121.223 0.001 0.000 3.481 90 L HA 0.130 4.470 4.340 -0.000 0.000 0.338 90 L C -1.656 175.216 176.870 0.003 0.000 1.039 90 L CA -0.462 54.379 54.840 0.002 0.000 1.313 90 L CB 0.200 42.261 42.059 0.003 0.000 2.046 90 L HN 0.389 nan 8.230 nan 0.000 0.609 91 P HA 0.108 nan 4.420 nan 0.000 0.293 91 P C 0.081 177.385 177.300 0.005 0.000 1.298 91 P CA 0.215 63.318 63.100 0.005 0.000 0.757 91 P CB 1.165 32.868 31.700 0.004 0.000 1.262 92 T N -3.461 111.097 114.554 0.008 0.000 3.186 92 T HA 0.269 4.619 4.350 -0.000 0.000 0.292 92 T C 0.961 175.669 174.700 0.014 0.000 0.915 92 T CA 0.401 62.506 62.100 0.009 0.000 0.902 92 T CB -0.689 68.185 68.868 0.011 0.000 1.192 92 T HN 0.537 nan 8.240 nan 0.000 0.563 93 G N 1.341 110.152 108.800 0.017 0.000 3.707 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.286 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.286 93 G C -0.055 174.854 174.900 0.015 0.000 1.112 93 G CA -0.024 45.093 45.100 0.029 0.000 0.861 93 G HN 0.439 nan 8.290 nan 0.000 0.534 94 V N -0.923 118.990 119.914 -0.001 0.000 3.080 94 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 94 V C -1.476 174.607 176.094 -0.017 0.000 1.389 94 V CA -1.126 61.166 62.300 -0.013 0.000 1.049 94 V CB 2.214 34.032 31.823 -0.008 0.000 1.078 94 V HN 0.264 nan 8.190 nan 0.000 0.468 95 E N 1.498 121.686 120.200 -0.019 0.000 2.343 95 E HA 0.271 4.621 4.350 -0.000 0.000 0.286 95 E C -0.651 175.940 176.600 -0.014 0.000 0.915 95 E CA -0.716 55.673 56.400 -0.018 0.000 0.784 95 E CB 1.540 31.226 29.700 -0.025 0.000 1.251 95 E HN 0.887 nan 8.360 nan 0.000 0.407 96 I N 0.827 121.391 120.570 -0.011 0.000 3.051 96 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 96 I C -0.299 175.813 176.117 -0.009 0.000 1.166 96 I CA 0.426 61.721 61.300 -0.009 0.000 1.479 96 I CB -0.191 37.805 38.000 -0.007 0.000 1.505 96 I HN 0.218 nan 8.210 nan 0.000 0.654 97 E N 7.434 127.629 120.200 -0.009 0.000 1.998 97 E HA 0.409 4.759 4.350 -0.000 0.000 0.257 97 E C -0.377 176.219 176.600 -0.006 0.000 1.038 97 E CA -0.426 55.969 56.400 -0.009 0.000 0.869 97 E CB 0.877 30.571 29.700 -0.010 0.000 1.135 97 E HN 0.589 nan 8.360 nan 0.000 0.430 98 I N 1.451 122.017 120.570 -0.006 0.000 2.607 98 I HA 0.329 4.499 4.170 -0.000 0.000 0.305 98 I C 0.888 177.002 176.117 -0.004 0.000 0.995 98 I CA -0.387 60.911 61.300 -0.005 0.000 1.148 98 I CB 1.201 39.199 38.000 -0.004 0.000 1.323 98 I HN 0.093 nan 8.210 nan 0.000 0.461 99 K N 0.977 121.375 120.400 -0.004 0.000 1.740 99 K HA 0.718 5.038 4.320 -0.000 0.000 0.273 99 K C -0.757 175.842 176.600 -0.003 0.000 0.796 99 K CA -0.558 55.727 56.287 -0.003 0.000 0.535 99 K CB 1.712 34.210 32.500 -0.003 0.000 2.513 99 K HN 0.675 nan 8.250 nan 0.000 0.873 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658