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 3gxy_1_B DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.831 176.870 -0.064 0.000 1.165 1 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 1 L CB 0.000 41.996 42.059 -0.104 0.000 0.961 2 G N 2.054 110.817 108.800 -0.061 0.000 2.556 2 G HA2 -0.315 3.645 3.960 0.000 0.000 0.283 2 G HA3 -0.315 3.645 3.960 0.000 0.000 0.283 2 G C 0.409 175.341 174.900 0.053 0.000 1.177 2 G CA 0.590 45.684 45.100 -0.010 0.000 0.978 2 G HN 0.979 nan 8.290 nan 0.000 0.554 3 K N -1.236 119.204 120.400 0.067 0.000 3.341 3 K HA -0.298 4.022 4.320 0.000 0.000 0.305 3 K C 1.393 177.978 176.600 -0.024 0.000 1.270 3 K CA 1.505 57.794 56.287 0.003 0.000 0.897 3 K CB -2.003 30.485 32.500 -0.020 0.000 1.264 3 K HN 1.276 nan 8.250 nan 0.000 0.468 4 F N -0.202 119.737 119.950 -0.018 0.000 2.184 4 F HA -0.243 4.284 4.527 0.000 0.000 0.301 4 F C 2.172 177.948 175.800 -0.040 0.000 1.076 4 F CA 1.766 59.756 58.000 -0.017 0.000 1.295 4 F CB -0.841 38.160 39.000 0.003 0.000 1.026 4 F HN 0.064 nan 8.300 nan 0.000 0.494 5 S N 0.483 115.541 115.700 -1.071 0.000 2.368 5 S HA -0.331 4.139 4.470 0.000 0.000 0.226 5 S C 1.932 176.239 174.600 -0.488 0.000 1.044 5 S CA 2.028 59.659 58.200 -0.949 0.000 1.062 5 S CB -0.516 62.306 63.200 -0.631 0.000 0.931 5 S HN 0.731 nan 8.310 nan 0.000 0.440 6 Q N -0.333 119.287 119.800 -0.300 0.000 2.368 6 Q HA -0.090 4.250 4.340 0.000 0.000 0.210 6 Q C 1.291 177.187 176.000 -0.174 0.000 0.982 6 Q CA 1.507 57.193 55.803 -0.194 0.000 0.884 6 Q CB -0.223 28.450 28.738 -0.109 0.000 0.933 6 Q HN 0.758 nan 8.270 nan 0.000 0.460 7 T N -4.184 110.269 114.554 -0.169 0.000 3.393 7 T HA 0.395 4.745 4.350 0.000 0.000 0.298 7 T C -0.179 174.493 174.700 -0.047 0.000 1.004 7 T CA -0.656 61.408 62.100 -0.061 0.000 0.956 7 T CB -0.275 68.619 68.868 0.044 0.000 1.182 7 T HN 0.035 nan 8.240 nan 0.000 0.497 8 c N 0.889 119.289 118.600 -0.333 0.000 2.889 8 c HA 0.889 5.459 4.570 0.000 0.000 0.307 8 c C -1.328 172.388 174.090 -0.623 0.000 1.251 8 c CA -0.993 55.248 56.329 -0.145 0.000 1.593 8 c CB 1.005 43.615 42.510 0.167 0.000 2.104 8 c HN 0.587 nan 8.230 nan 0.000 0.476 9 Y N -0.268 120.100 120.300 0.112 0.000 2.605 9 Y HA 0.443 4.993 4.550 0.000 0.000 0.343 9 Y C 0.485 176.425 175.900 0.067 0.000 1.036 9 Y CA -0.945 57.191 58.100 0.059 0.000 1.065 9 Y CB 0.624 39.096 38.460 0.021 0.000 1.288 9 Y HN 0.743 nan 8.280 nan 0.000 0.481 10 N N -0.369 118.437 118.700 0.177 0.000 2.727 10 N HA -0.180 4.560 4.740 0.000 0.000 0.249 10 N C -1.031 174.551 175.510 0.120 0.000 1.048 10 N CA 0.710 53.835 53.050 0.124 0.000 0.714 10 N CB -1.059 37.496 38.487 0.114 0.000 0.959 10 N HN 0.515 nan 8.380 nan 0.000 0.544 11 S N -0.162 115.615 115.700 0.129 0.000 2.576 11 S HA 0.654 5.124 4.470 0.000 0.000 0.276 11 S C 0.644 175.310 174.600 0.110 0.000 1.339 11 S CA 0.079 58.376 58.200 0.161 0.000 1.039 11 S CB 1.528 64.887 63.200 0.265 0.000 0.902 11 S HN 0.526 nan 8.310 nan 0.000 0.516 12 A N 2.753 125.627 122.820 0.091 0.000 2.486 12 A HA 0.745 5.065 4.320 0.000 0.000 0.300 12 A C -0.994 176.619 177.584 0.047 0.000 1.048 12 A CA -0.686 51.387 52.037 0.061 0.000 0.696 12 A CB 1.011 20.039 19.000 0.048 0.000 1.278 12 A HN 0.684 nan 8.150 nan 0.000 0.405 13 I N 1.434 122.026 120.570 0.036 0.000 2.404 13 I HA 0.464 4.634 4.170 0.000 0.000 0.293 13 I C -0.266 175.860 176.117 0.014 0.000 0.992 13 I CA -0.182 61.130 61.300 0.021 0.000 1.149 13 I CB 1.722 39.732 38.000 0.017 0.000 1.315 13 I HN 0.823 nan 8.210 nan 0.000 0.446 14 Q N 4.333 124.138 119.800 0.008 0.000 2.275 14 Q HA 0.479 4.819 4.340 0.000 0.000 0.266 14 Q C 0.268 176.269 176.000 0.000 0.000 1.002 14 Q CA 0.046 55.852 55.803 0.006 0.000 0.761 14 Q CB 2.175 30.918 28.738 0.009 0.000 1.255 14 Q HN 0.954 nan 8.270 nan 0.000 0.446 15 G N 2.617 111.415 108.800 -0.004 0.000 2.574 15 G HA2 -0.402 3.558 3.960 0.000 0.000 0.301 15 G HA3 -0.402 3.558 3.960 0.000 0.000 0.301 15 G C 0.496 175.389 174.900 -0.012 0.000 1.166 15 G CA 0.745 45.840 45.100 -0.008 0.000 0.971 15 G HN 1.122 nan 8.290 nan 0.000 0.542 16 S N -0.616 115.077 115.700 -0.012 0.000 2.539 16 S HA 0.552 5.022 4.470 0.000 0.000 0.221 16 S C 0.567 175.163 174.600 -0.008 0.000 0.987 16 S CA 0.812 59.003 58.200 -0.014 0.000 0.929 16 S CB 0.685 63.876 63.200 -0.015 0.000 0.832 16 S HN 1.188 nan 8.310 nan 0.000 0.492 17 V N 3.051 122.963 119.914 -0.003 0.000 2.461 17 V HA 0.451 4.571 4.120 0.000 0.000 0.275 17 V C -0.148 175.944 176.094 -0.005 0.000 1.047 17 V CA -0.715 61.585 62.300 -0.001 0.000 0.955 17 V CB 1.015 32.841 31.823 0.005 0.000 0.988 17 V HN 0.556 nan 8.190 nan 0.000 0.471 18 L N 5.716 126.929 121.223 -0.017 0.000 2.275 18 L HA 0.655 4.995 4.340 0.000 0.000 0.288 18 L C 0.163 177.017 176.870 -0.027 0.000 1.046 18 L CA 0.743 55.566 54.840 -0.028 0.000 0.805 18 L CB 1.596 43.608 42.059 -0.077 0.000 1.193 18 L HN 0.723 nan 8.230 nan 0.000 0.426 19 T N 3.437 117.994 114.554 0.004 0.000 2.855 19 T HA 0.679 5.029 4.350 0.000 0.000 0.281 19 T C -0.696 174.038 174.700 0.056 0.000 1.007 19 T CA -0.579 61.534 62.100 0.022 0.000 1.009 19 T CB 1.531 70.420 68.868 0.034 0.000 0.983 19 T HN 0.668 nan 8.240 nan 0.000 0.455 20 S N 0.829 116.574 115.700 0.076 0.000 2.596 20 S HA 0.676 5.146 4.470 0.000 0.000 0.270 20 S C -1.238 173.458 174.600 0.160 0.000 1.155 20 S CA -0.667 57.623 58.200 0.151 0.000 0.827 20 S CB 1.669 65.022 63.200 0.255 0.000 1.130 20 S HN 0.636 nan 8.310 nan 0.000 0.467 21 T N 2.308 116.987 114.554 0.209 0.000 2.770 21 T HA 0.609 4.959 4.350 0.000 0.000 0.283 21 T C -0.805 174.116 174.700 0.369 0.000 0.988 21 T CA -0.314 61.931 62.100 0.243 0.000 0.957 21 T CB 0.098 69.082 68.868 0.194 0.000 0.930 21 T HN 0.653 nan 8.240 nan 0.000 0.443 22 c N 3.034 121.841 118.600 0.344 0.000 2.707 22 c HA 0.564 5.134 4.570 0.000 0.000 0.313 22 c C 0.422 174.653 174.090 0.235 0.000 1.209 22 c CA -1.279 55.243 56.329 0.321 0.000 1.635 22 c CB 1.359 43.992 42.510 0.204 0.000 2.206 22 c HN 0.969 nan 8.230 nan 0.000 0.485 23 E N 1.811 122.080 120.200 0.116 0.000 2.331 23 E HA 0.436 4.786 4.350 0.000 0.000 0.272 23 E C -0.466 176.035 176.600 -0.166 0.000 1.036 23 E CA -0.386 55.845 56.400 -0.282 0.000 0.864 23 E CB 0.940 30.475 29.700 -0.274 0.000 1.035 23 E HN 0.492 nan 8.360 nan 0.000 0.408 24 R N 1.238 121.596 120.500 -0.237 0.000 2.637 24 R HA 0.103 4.443 4.340 0.000 0.000 0.269 24 R C 0.998 177.238 176.300 -0.099 0.000 1.089 24 R CA -0.200 55.830 56.100 -0.118 0.000 1.177 24 R CB 0.397 30.637 30.300 -0.100 0.000 1.091 24 R HN 0.629 nan 8.270 nan 0.000 0.540 25 T N 1.318 115.839 114.554 -0.055 0.000 2.896 25 T HA -0.160 4.190 4.350 0.000 0.000 0.270 25 T C 0.189 174.861 174.700 -0.048 0.000 1.104 25 T CA 1.556 63.632 62.100 -0.041 0.000 1.115 25 T CB -0.406 68.447 68.868 -0.025 0.000 0.843 25 T HN 0.657 nan 8.240 nan 0.000 0.523 26 N N -0.190 118.472 118.700 -0.064 0.000 2.824 26 N HA 0.447 5.187 4.740 0.000 0.000 0.224 26 N C -0.032 175.431 175.510 -0.077 0.000 1.418 26 N CA -0.087 52.928 53.050 -0.057 0.000 0.743 26 N CB 0.142 38.609 38.487 -0.034 0.000 1.395 26 N HN 0.234 nan 8.380 nan 0.000 0.548 27 G N -0.050 108.674 108.800 -0.127 0.000 2.916 27 G HA2 0.357 4.317 3.960 0.000 0.000 0.533 27 G HA3 0.357 4.317 3.960 0.000 0.000 0.533 27 G C 0.233 175.030 174.900 -0.171 0.000 1.516 27 G CA 0.227 45.234 45.100 -0.155 0.000 0.944 27 G HN 1.934 nan 8.290 nan 0.000 0.555 28 G N -1.449 107.272 108.800 -0.133 0.000 2.716 28 G HA2 0.327 4.287 3.960 0.000 0.000 0.686 28 G HA3 0.327 4.287 3.960 0.000 0.000 0.686 28 G C -0.678 174.067 174.900 -0.257 0.000 1.337 28 G CA 0.356 45.423 45.100 -0.055 0.000 0.829 28 G HN 1.875 nan 8.290 nan 0.000 0.599 29 Y N 0.462 120.776 120.300 0.023 0.000 2.553 29 Y HA 0.678 5.228 4.550 0.000 0.000 0.347 29 Y C 0.299 176.223 175.900 0.040 0.000 1.019 29 Y CA -0.758 57.365 58.100 0.038 0.000 1.032 29 Y CB 2.848 41.324 38.460 0.026 0.000 1.284 29 Y HN 0.929 nan 8.280 nan 0.000 0.466 30 N N -0.045 118.778 118.700 0.204 0.000 2.260 30 N HA 0.460 5.200 4.740 0.000 0.000 0.293 30 N C -1.752 173.847 175.510 0.149 0.000 1.058 30 N CA -0.434 52.699 53.050 0.138 0.000 0.824 30 N CB 1.701 40.238 38.487 0.083 0.000 1.551 30 N HN 0.505 nan 8.380 nan 0.000 0.475 31 T N 1.418 116.041 114.554 0.115 0.000 2.845 31 T HA 0.672 5.022 4.350 0.000 0.000 0.288 31 T C -0.319 174.424 174.700 0.072 0.000 0.980 31 T CA -0.457 61.702 62.100 0.099 0.000 1.071 31 T CB 0.745 69.659 68.868 0.078 0.000 0.941 31 T HN 0.671 nan 8.240 nan 0.000 0.487 32 S N 1.171 116.909 115.700 0.063 0.000 2.643 32 S HA 0.842 5.312 4.470 0.000 0.000 0.270 32 S C -1.101 173.513 174.600 0.024 0.000 1.166 32 S CA -0.885 57.338 58.200 0.040 0.000 0.815 32 S CB 1.599 64.821 63.200 0.036 0.000 1.139 32 S HN 0.989 nan 8.310 nan 0.000 0.472 33 S N 0.351 116.057 115.700 0.010 0.000 2.579 33 S HA 0.822 5.292 4.470 0.000 0.000 0.272 33 S C -1.209 173.384 174.600 -0.013 0.000 1.141 33 S CA -0.818 57.380 58.200 -0.005 0.000 0.843 33 S CB 1.409 64.613 63.200 0.007 0.000 1.122 33 S HN 1.297 nan 8.310 nan 0.000 0.468 34 I N 1.043 121.597 120.570 -0.026 0.000 2.686 34 I HA 0.447 4.617 4.170 0.000 0.000 0.295 34 I C -1.781 174.334 176.117 -0.003 0.000 1.114 34 I CA -0.478 60.813 61.300 -0.015 0.000 1.038 34 I CB 2.026 40.005 38.000 -0.034 0.000 1.238 34 I HN 0.809 nan 8.210 nan 0.000 0.420 35 D N 7.178 127.590 120.400 0.020 0.000 2.347 35 D HA 0.249 4.889 4.640 0.000 0.000 0.235 35 D C 0.781 177.103 176.300 0.036 0.000 1.149 35 D CA -0.094 53.923 54.000 0.028 0.000 0.850 35 D CB 1.194 42.022 40.800 0.047 0.000 1.061 35 D HN 0.528 nan 8.370 nan 0.000 0.487 36 L N 3.483 124.718 121.223 0.021 0.000 2.622 36 L HA -0.097 4.243 4.340 0.000 0.000 0.233 36 L C 2.071 178.957 176.870 0.027 0.000 1.156 36 L CA -0.003 54.853 54.840 0.026 0.000 0.866 36 L CB -0.528 41.527 42.059 -0.007 0.000 0.980 36 L HN 0.403 nan 8.230 nan 0.000 0.448 37 N N 0.216 118.934 118.700 0.030 0.000 2.192 37 N HA -0.244 4.496 4.740 0.000 0.000 0.188 37 N C 1.554 177.097 175.510 0.056 0.000 1.013 37 N CA 1.928 54.991 53.050 0.021 0.000 0.863 37 N CB -0.491 37.997 38.487 0.001 0.000 0.990 37 N HN 0.419 nan 8.380 nan 0.000 0.430 38 S N -1.320 114.443 115.700 0.104 0.000 2.559 38 S HA 0.186 4.656 4.470 0.000 0.000 0.226 38 S C 1.460 176.124 174.600 0.106 0.000 1.000 38 S CA 0.022 58.305 58.200 0.138 0.000 0.948 38 S CB -0.015 63.318 63.200 0.220 0.000 0.870 38 S HN 0.250 nan 8.310 nan 0.000 0.497 39 V N -1.006 118.969 119.914 0.101 0.000 3.565 39 V HA 0.534 4.654 4.120 0.000 0.000 0.260 39 V C 0.032 176.214 176.094 0.147 0.000 1.231 39 V CA 0.047 62.439 62.300 0.152 0.000 1.100 39 V CB -0.127 31.822 31.823 0.210 0.000 0.807 39 V HN 0.321 nan 8.190 nan 0.000 0.454 40 I N 1.689 122.278 120.570 0.031 0.000 2.648 40 I HA 0.661 4.831 4.170 0.000 0.000 0.304 40 I C -0.285 175.805 176.117 -0.044 0.000 1.009 40 I CA -1.232 60.022 61.300 -0.076 0.000 1.114 40 I CB 1.805 39.689 38.000 -0.193 0.000 1.293 40 I HN 0.573 nan 8.210 nan 0.000 0.449 41 E N 3.759 123.923 120.200 -0.061 0.000 2.356 41 E HA 0.355 4.705 4.350 0.000 0.000 0.275 41 E C -1.552 175.015 176.600 -0.056 0.000 0.904 41 E CA -0.795 55.582 56.400 -0.038 0.000 0.757 41 E CB 1.688 31.385 29.700 -0.005 0.000 1.232 41 E HN 0.446 nan 8.360 nan 0.000 0.442 42 N N 2.829 121.501 118.700 -0.046 0.000 2.419 42 N HA 0.226 4.966 4.740 0.000 0.000 0.264 42 N C -1.614 173.877 175.510 -0.030 0.000 1.031 42 N CA -0.319 52.704 53.050 -0.046 0.000 0.951 42 N CB 1.462 39.923 38.487 -0.042 0.000 1.101 42 N HN 0.279 nan 8.380 nan 0.000 0.488 43 V N 3.753 123.650 119.914 -0.028 0.000 2.350 43 V HA 0.222 4.342 4.120 0.000 0.000 0.285 43 V C 0.224 176.308 176.094 -0.017 0.000 1.014 43 V CA -0.665 61.626 62.300 -0.016 0.000 0.831 43 V CB 0.754 32.572 31.823 -0.008 0.000 1.000 43 V HN 0.891 nan 8.190 nan 0.000 0.433 44 D N 4.332 124.723 120.400 -0.014 0.000 2.737 44 D HA -0.190 4.450 4.640 0.000 0.000 0.233 44 D C 1.210 177.500 176.300 -0.016 0.000 1.155 44 D CA 2.213 56.206 54.000 -0.013 0.000 0.667 44 D CB -1.062 39.733 40.800 -0.009 0.000 1.060 44 D HN 1.381 nan 8.370 nan 0.000 0.427 45 G N -2.248 106.539 108.800 -0.022 0.000 2.218 45 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 45 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 45 G C 0.337 175.218 174.900 -0.033 0.000 0.994 45 G CA 0.256 45.341 45.100 -0.025 0.000 0.637 45 G HN 0.709 nan 8.290 nan 0.000 0.505 46 S N 0.547 116.226 115.700 -0.036 0.000 2.472 46 S HA 0.687 5.157 4.470 0.000 0.000 0.303 46 S C 0.353 174.911 174.600 -0.071 0.000 1.099 46 S CA -0.604 57.568 58.200 -0.047 0.000 1.077 46 S CB 1.354 64.533 63.200 -0.035 0.000 1.031 46 S HN 0.422 nan 8.310 nan 0.000 0.487 47 L N 4.260 125.421 121.223 -0.104 0.000 2.418 47 L HA 0.274 4.614 4.340 0.000 0.000 0.274 47 L C 0.107 176.856 176.870 -0.203 0.000 1.135 47 L CA -0.030 54.712 54.840 -0.164 0.000 0.870 47 L CB 0.112 42.045 42.059 -0.211 0.000 1.154 47 L HN 0.341 nan 8.230 nan 0.000 0.462 48 K N 3.058 123.348 120.400 -0.183 0.000 2.316 48 K HA 0.296 4.616 4.320 0.000 0.000 0.251 48 K C -1.142 175.361 176.600 -0.161 0.000 0.934 48 K CA -0.669 55.534 56.287 -0.140 0.000 0.802 48 K CB 1.338 33.823 32.500 -0.026 0.000 1.171 48 K HN 0.320 nan 8.250 nan 0.000 0.426 49 W N 2.245 123.552 121.300 0.013 0.000 2.397 49 W HA 0.080 4.740 4.660 0.000 0.000 0.327 49 W C 0.998 177.525 176.519 0.013 0.000 1.421 49 W CA -0.003 57.350 57.345 0.013 0.000 1.288 49 W CB 0.357 29.826 29.460 0.015 0.000 1.312 49 W HN 0.351 nan 8.180 nan 0.000 0.559 50 Q N 5.990 125.936 119.800 0.244 0.000 2.294 50 Q HA 0.216 4.556 4.340 0.000 0.000 0.257 50 Q C -1.787 174.297 176.000 0.141 0.000 0.955 50 Q CA -1.756 54.135 55.803 0.147 0.000 0.936 50 Q CB 0.953 29.751 28.738 0.100 0.000 1.188 50 Q HN 0.206 nan 8.270 nan 0.000 0.420 51 P HA 0.215 nan 4.420 nan 0.000 0.284 51 P C -1.330 176.010 177.300 0.067 0.000 1.258 51 P CA -0.467 62.680 63.100 0.079 0.000 0.824 51 P CB 1.796 33.534 31.700 0.062 0.000 1.038 52 S N 0.796 116.535 115.700 0.065 0.000 2.549 52 S HA 0.371 4.841 4.470 0.000 0.000 0.280 52 S C 0.361 175.010 174.600 0.081 0.000 1.109 52 S CA -0.724 57.519 58.200 0.072 0.000 0.905 52 S CB 0.775 64.024 63.200 0.081 0.000 1.081 52 S HN 0.531 nan 8.310 nan 0.000 0.477 53 N N 2.790 121.544 118.700 0.090 0.000 2.235 53 N HA 0.057 4.797 4.740 0.000 0.000 0.209 53 N C 0.873 176.449 175.510 0.111 0.000 1.122 53 N CA -0.233 52.860 53.050 0.072 0.000 0.845 53 N CB -0.504 38.011 38.487 0.047 0.000 1.004 53 N HN 0.498 nan 8.380 nan 0.000 0.499 54 F N 2.043 121.989 119.950 -0.006 0.000 2.046 54 F HA -0.074 4.453 4.527 0.000 0.000 0.297 54 F C 1.782 177.587 175.800 0.008 0.000 1.123 54 F CA 1.123 59.121 58.000 -0.003 0.000 1.199 54 F CB -0.230 38.761 39.000 -0.014 0.000 0.972 54 F HN -0.113 nan 8.300 nan 0.000 0.474 55 I N 0.892 121.345 120.570 -0.194 0.000 2.151 55 I HA -0.283 3.887 4.170 0.000 0.000 0.243 55 I C 2.287 178.296 176.117 -0.181 0.000 1.080 55 I CA 1.621 62.750 61.300 -0.285 0.000 1.339 55 I CB -1.638 36.297 38.000 -0.108 0.000 1.039 55 I HN 0.211 nan 8.210 nan 0.000 0.409 56 E N 0.130 120.282 120.200 -0.079 0.000 2.150 56 E HA -0.134 4.216 4.350 0.000 0.000 0.193 56 E C 1.879 178.460 176.600 -0.032 0.000 0.985 56 E CA 1.696 58.071 56.400 -0.043 0.000 0.814 56 E CB -0.368 29.321 29.700 -0.018 0.000 0.752 56 E HN 0.616 nan 8.360 nan 0.000 0.466 57 T N -3.498 111.034 114.554 -0.037 0.000 3.044 57 T HA 0.316 4.666 4.350 0.000 0.000 0.260 57 T C 0.472 175.181 174.700 0.016 0.000 1.019 57 T CA -0.469 61.616 62.100 -0.025 0.000 0.921 57 T CB -0.358 68.487 68.868 -0.039 0.000 1.053 57 T HN 0.004 nan 8.240 nan 0.000 0.533 58 c N 1.825 120.412 118.600 -0.021 0.000 2.848 58 c HA 0.996 5.566 4.570 0.000 0.000 0.317 58 c C -0.315 173.767 174.090 -0.013 0.000 1.260 58 c CA -1.179 55.175 56.329 0.041 0.000 1.656 58 c CB 1.965 44.458 42.510 -0.028 0.000 2.174 58 c HN 0.833 nan 8.230 nan 0.000 0.479 59 R N 0.048 120.575 120.500 0.045 0.000 2.781 59 R HA 0.629 4.969 4.340 0.000 0.000 0.268 59 R C -0.842 175.435 176.300 -0.037 0.000 1.047 59 R CA -0.654 55.413 56.100 -0.056 0.000 0.925 59 R CB -0.040 30.199 30.300 -0.101 0.000 1.246 59 R HN 0.515 nan 8.270 nan 0.000 0.456 60 N N -0.931 117.735 118.700 -0.056 0.000 2.756 60 N HA -0.151 4.589 4.740 0.000 0.000 0.248 60 N C -0.954 174.560 175.510 0.006 0.000 1.062 60 N CA 1.293 54.323 53.050 -0.034 0.000 0.696 60 N CB -1.738 36.723 38.487 -0.043 0.000 0.946 60 N HN 0.937 nan 8.380 nan 0.000 0.548 61 T N -2.122 112.442 114.554 0.017 0.000 2.898 61 T HA 0.420 4.770 4.350 0.000 0.000 0.301 61 T C 0.233 174.962 174.700 0.049 0.000 1.049 61 T CA -0.220 61.921 62.100 0.069 0.000 1.095 61 T CB 2.511 71.448 68.868 0.116 0.000 0.976 61 T HN 0.380 nan 8.240 nan 0.000 0.539 62 Q N 0.700 120.535 119.800 0.057 0.000 2.403 62 Q HA 0.471 4.811 4.340 0.000 0.000 0.267 62 Q C -2.127 173.895 176.000 0.036 0.000 0.991 62 Q CA -0.939 54.886 55.803 0.037 0.000 0.906 62 Q CB 1.784 30.538 28.738 0.028 0.000 1.422 62 Q HN 0.736 nan 8.270 nan 0.000 0.400 63 L N 2.785 124.024 121.223 0.027 0.000 2.305 63 L HA 0.827 5.167 4.340 0.000 0.000 0.281 63 L C -1.184 175.697 176.870 0.018 0.000 1.085 63 L CA 0.333 55.186 54.840 0.022 0.000 0.813 63 L CB 1.196 43.266 42.059 0.018 0.000 1.157 63 L HN 0.673 nan 8.230 nan 0.000 0.436 64 A N 3.996 126.826 122.820 0.016 0.000 2.343 64 A HA 0.788 5.108 4.320 0.000 0.000 0.316 64 A C 0.459 178.050 177.584 0.010 0.000 1.104 64 A CA 0.072 52.117 52.037 0.013 0.000 0.768 64 A CB 0.666 19.675 19.000 0.015 0.000 1.213 64 A HN 1.520 nan 8.150 nan 0.000 0.456 65 G N 1.464 110.269 108.800 0.008 0.000 2.578 65 G HA2 -0.180 3.780 3.960 0.000 0.000 0.275 65 G HA3 -0.180 3.780 3.960 0.000 0.000 0.275 65 G C 1.103 176.008 174.900 0.007 0.000 1.271 65 G CA 1.055 46.159 45.100 0.007 0.000 0.941 65 G HN 2.124 nan 8.290 nan 0.000 0.564 66 S N -1.058 114.646 115.700 0.006 0.000 2.524 66 S HA 0.365 4.835 4.470 0.000 0.000 0.216 66 S C 1.668 176.272 174.600 0.006 0.000 0.987 66 S CA 1.446 59.649 58.200 0.006 0.000 0.909 66 S CB 0.232 63.434 63.200 0.004 0.000 0.781 66 S HN 2.164 nan 8.310 nan 0.000 0.521 67 S N -0.367 115.337 115.700 0.006 0.000 2.700 67 S HA 0.237 4.707 4.470 0.000 0.000 0.272 67 S C -0.296 174.307 174.600 0.005 0.000 1.052 67 S CA -0.604 57.599 58.200 0.005 0.000 1.317 67 S CB -0.093 63.108 63.200 0.003 0.000 1.212 67 S HN 0.379 nan 8.310 nan 0.000 0.675 68 E N 1.893 122.096 120.200 0.006 0.000 2.289 68 E HA 0.387 4.737 4.350 0.000 0.000 0.278 68 E C -0.986 175.621 176.600 0.011 0.000 1.032 68 E CA -0.581 55.824 56.400 0.007 0.000 0.854 68 E CB 1.552 31.258 29.700 0.010 0.000 1.046 68 E HN 0.352 nan 8.360 nan 0.000 0.409 69 L N 2.267 123.495 121.223 0.008 0.000 2.312 69 L HA 0.548 4.888 4.340 0.000 0.000 0.281 69 L C -0.942 175.950 176.870 0.037 0.000 1.070 69 L CA -0.176 54.677 54.840 0.022 0.000 0.805 69 L CB 1.200 43.261 42.059 0.004 0.000 1.174 69 L HN 0.567 nan 8.230 nan 0.000 0.434 70 A N 4.046 126.899 122.820 0.055 0.000 2.401 70 A HA 1.025 5.345 4.320 0.000 0.000 0.310 70 A C -0.885 176.753 177.584 0.090 0.000 1.075 70 A CA 0.070 52.143 52.037 0.061 0.000 0.746 70 A CB 1.488 20.514 19.000 0.043 0.000 1.277 70 A HN 1.448 nan 8.150 nan 0.000 0.425 71 A N 1.249 124.131 122.820 0.104 0.000 2.564 71 A HA 0.762 5.082 4.320 0.000 0.000 0.291 71 A C -1.226 176.430 177.584 0.121 0.000 1.102 71 A CA -0.562 51.550 52.037 0.124 0.000 0.660 71 A CB 0.828 19.956 19.000 0.213 0.000 1.283 71 A HN 0.743 nan 8.150 nan 0.000 0.430 72 E N -0.490 119.790 120.200 0.133 0.000 2.183 72 E HA 0.592 4.942 4.350 0.000 0.000 0.271 72 E C -1.277 175.505 176.600 0.304 0.000 0.919 72 E CA -0.292 56.231 56.400 0.206 0.000 0.781 72 E CB 1.795 31.619 29.700 0.206 0.000 1.140 72 E HN 0.667 nan 8.360 nan 0.000 0.402 73 c N 2.408 121.152 118.600 0.239 0.000 2.634 73 c HA 0.404 4.974 4.570 0.000 0.000 0.313 73 c C -0.287 173.726 174.090 -0.129 0.000 1.198 73 c CA -1.059 55.336 56.329 0.109 0.000 1.605 73 c CB 1.269 43.838 42.510 0.099 0.000 2.196 73 c HN 0.663 nan 8.230 nan 0.000 0.486 74 K N 1.994 122.158 120.400 -0.394 0.000 2.379 74 K HA 0.299 4.619 4.320 0.000 0.000 0.284 74 K C 0.730 177.193 176.600 -0.228 0.000 1.044 74 K CA 0.241 56.217 56.287 -0.518 0.000 0.974 74 K CB 0.856 33.023 32.500 -0.555 0.000 0.962 74 K HN 0.921 nan 8.250 nan 0.000 0.474 75 T N 0.078 114.527 114.554 -0.175 0.000 2.766 75 T HA 0.091 4.441 4.350 0.000 0.000 0.295 75 T C 1.294 175.937 174.700 -0.094 0.000 1.024 75 T CA -0.397 61.646 62.100 -0.095 0.000 1.018 75 T CB 0.813 69.642 68.868 -0.064 0.000 1.002 75 T HN 0.555 nan 8.240 nan 0.000 0.532 76 R N 0.649 121.113 120.500 -0.059 0.000 2.159 76 R HA -0.080 4.260 4.340 0.000 0.000 0.237 76 R C 2.411 178.679 176.300 -0.054 0.000 1.131 76 R CA 1.257 57.327 56.100 -0.051 0.000 0.982 76 R CB -0.762 29.519 30.300 -0.031 0.000 0.868 76 R HN 0.824 nan 8.270 nan 0.000 0.453 77 A N 0.229 123.017 122.820 -0.053 0.000 2.238 77 A HA -0.046 4.274 4.320 0.000 0.000 0.208 77 A C 0.463 178.010 177.584 -0.062 0.000 1.177 77 A CA 0.303 52.313 52.037 -0.045 0.000 0.804 77 A CB 0.347 19.328 19.000 -0.032 0.000 0.823 77 A HN 0.243 nan 8.150 nan 0.000 0.482 78 Q N -1.654 118.084 119.800 -0.103 0.000 2.430 78 Q HA -0.120 4.220 4.340 0.000 0.000 0.226 78 Q C -0.781 175.118 176.000 -0.168 0.000 0.681 78 Q CA 0.957 56.674 55.803 -0.143 0.000 1.295 78 Q CB -1.768 26.922 28.738 -0.080 0.000 1.294 78 Q HN 0.754 nan 8.270 nan 0.000 0.805 79 Q N -0.176 119.541 119.800 -0.137 0.000 2.235 79 Q HA 0.532 4.872 4.340 0.000 0.000 0.250 79 Q C 0.193 176.100 176.000 -0.155 0.000 0.909 79 Q CA -0.280 55.476 55.803 -0.078 0.000 0.910 79 Q CB 0.346 29.078 28.738 -0.010 0.000 1.223 79 Q HN 0.048 nan 8.270 nan 0.000 0.432 80 F N 1.186 121.137 119.950 0.002 0.000 2.429 80 F HA 0.334 4.861 4.527 0.000 0.000 0.348 80 F C 0.693 176.497 175.800 0.007 0.000 1.109 80 F CA -0.269 57.733 58.000 0.004 0.000 1.232 80 F CB 0.840 39.840 39.000 -0.001 0.000 1.157 80 F HN 0.217 nan 8.300 nan 0.000 0.564 81 V N -0.646 119.372 119.914 0.174 0.000 3.012 81 V HA 0.661 4.781 4.120 0.000 0.000 0.307 81 V C -0.503 175.659 176.094 0.113 0.000 1.166 81 V CA -1.241 61.126 62.300 0.111 0.000 0.974 81 V CB 1.125 32.983 31.823 0.058 0.000 1.040 81 V HN 0.737 nan 8.190 nan 0.000 0.428 82 S N 1.634 117.386 115.700 0.086 0.000 2.617 82 S HA 0.821 5.291 4.470 0.000 0.000 0.269 82 S C 0.081 174.720 174.600 0.066 0.000 1.292 82 S CA 0.115 58.362 58.200 0.078 0.000 1.010 82 S CB 1.559 64.793 63.200 0.057 0.000 0.944 82 S HN 1.937 nan 8.310 nan 0.000 0.536 83 T N -0.340 114.255 114.554 0.068 0.000 2.830 83 T HA 0.607 4.957 4.350 0.000 0.000 0.322 83 T C -2.103 172.630 174.700 0.054 0.000 1.501 83 T CA -0.899 61.236 62.100 0.058 0.000 1.036 83 T CB 1.281 70.190 68.868 0.068 0.000 1.379 83 T HN 1.161 nan 8.240 nan 0.000 0.493 84 K N 2.244 122.667 120.400 0.038 0.000 2.575 84 K HA 0.829 5.149 4.320 0.000 0.000 0.279 84 K C -1.919 174.689 176.600 0.014 0.000 0.969 84 K CA -1.065 55.240 56.287 0.029 0.000 0.868 84 K CB 2.098 34.613 32.500 0.026 0.000 1.457 84 K HN 0.669 nan 8.250 nan 0.000 0.426 85 I N 1.295 121.867 120.570 0.003 0.000 2.752 85 I HA 0.309 4.479 4.170 0.000 0.000 0.295 85 I C -1.776 174.339 176.117 -0.004 0.000 1.219 85 I CA -0.838 60.458 61.300 -0.007 0.000 1.030 85 I CB 2.391 40.370 38.000 -0.034 0.000 1.259 85 I HN 0.830 nan 8.210 nan 0.000 0.423 86 N N 7.022 125.725 118.700 0.004 0.000 2.415 86 N HA 0.269 5.009 4.740 0.000 0.000 0.246 86 N C 0.668 176.182 175.510 0.007 0.000 1.078 86 N CA -0.054 52.998 53.050 0.003 0.000 0.942 86 N CB 0.833 39.321 38.487 0.001 0.000 1.140 86 N HN 0.707 nan 8.380 nan 0.000 0.501 87 L N 1.658 122.883 121.223 0.002 0.000 2.261 87 L HA -0.128 4.212 4.340 0.000 0.000 0.216 87 L C 1.037 177.921 176.870 0.023 0.000 1.114 87 L CA 0.772 55.617 54.840 0.009 0.000 0.777 87 L CB -0.091 41.967 42.059 -0.001 0.000 0.910 87 L HN 0.442 nan 8.230 nan 0.000 0.440 88 D N -0.101 120.302 120.400 0.004 0.000 2.312 88 D HA -0.139 4.501 4.640 0.000 0.000 0.211 88 D C 1.657 177.928 176.300 -0.047 0.000 0.964 88 D CA 0.640 54.633 54.000 -0.010 0.000 0.877 88 D CB -0.025 40.765 40.800 -0.016 0.000 0.924 88 D HN 0.283 nan 8.370 nan 0.000 0.515 89 D N -0.435 119.929 120.400 -0.059 0.000 2.123 89 D HA -0.147 4.493 4.640 0.000 0.000 0.196 89 D C 1.345 177.378 176.300 -0.444 0.000 0.992 89 D CA 1.205 55.078 54.000 -0.213 0.000 0.833 89 D CB 0.033 40.780 40.800 -0.087 0.000 0.954 89 D HN 0.473 nan 8.370 nan 0.000 0.455 90 H N -1.801 117.318 119.070 0.082 0.000 3.540 90 H HA 0.173 4.729 4.556 0.000 0.000 0.259 90 H C 0.127 175.556 175.328 0.169 0.000 1.197 90 H CA -0.329 55.802 56.048 0.138 0.000 1.136 90 H CB 1.622 31.555 29.762 0.286 0.000 1.605 90 H HN -0.004 nan 8.280 nan 0.000 0.657 91 I N 2.298 122.979 120.570 0.185 0.000 2.325 91 I HA 0.394 4.564 4.170 0.000 0.000 0.291 91 I C 0.694 176.858 176.117 0.079 0.000 1.019 91 I CA -0.311 61.070 61.300 0.136 0.000 1.302 91 I CB 0.719 38.766 38.000 0.080 0.000 1.401 91 I HN 0.026 nan 8.210 nan 0.000 0.485 92 A N 5.935 128.801 122.820 0.077 0.000 2.356 92 A HA 0.593 4.913 4.320 0.000 0.000 0.323 92 A C -0.170 177.436 177.584 0.037 0.000 1.119 92 A CA -0.698 51.365 52.037 0.043 0.000 0.790 92 A CB 1.132 20.154 19.000 0.036 0.000 1.273 92 A HN 0.662 nan 8.150 nan 0.000 0.452 93 N N 1.629 120.343 118.700 0.024 0.000 2.462 93 N HA 0.284 5.024 4.740 0.000 0.000 0.242 93 N C -1.226 174.294 175.510 0.017 0.000 1.010 93 N CA -0.326 52.736 53.050 0.020 0.000 0.939 93 N CB 0.281 38.776 38.487 0.015 0.000 1.127 93 N HN 0.330 nan 8.380 nan 0.000 0.509 94 I N 3.249 123.830 120.570 0.019 0.000 2.347 94 I HA 0.170 4.340 4.170 0.000 0.000 0.283 94 I C 0.398 176.523 176.117 0.013 0.000 1.058 94 I CA -0.200 61.109 61.300 0.015 0.000 1.202 94 I CB -0.047 37.962 38.000 0.016 0.000 1.386 94 I HN 0.648 nan 8.210 nan 0.000 0.475 95 D N 5.562 125.968 120.400 0.010 0.000 2.701 95 D HA -0.210 4.430 4.640 0.000 0.000 0.235 95 D C 1.183 177.489 176.300 0.011 0.000 1.155 95 D CA 1.520 55.526 54.000 0.010 0.000 0.649 95 D CB -0.743 40.062 40.800 0.009 0.000 1.050 95 D HN 1.079 nan 8.370 nan 0.000 0.425 96 G N -1.567 107.241 108.800 0.012 0.000 2.176 96 G HA2 -0.198 3.762 3.960 0.000 0.000 0.232 96 G HA3 -0.198 3.762 3.960 0.000 0.000 0.232 96 G C 0.403 175.313 174.900 0.016 0.000 0.986 96 G CA 0.329 45.437 45.100 0.013 0.000 0.643 96 G HN 0.755 nan 8.290 nan 0.000 0.522 97 T N 1.264 115.828 114.554 0.018 0.000 2.840 97 T HA 0.575 4.925 4.350 0.000 0.000 0.287 97 T C 0.360 175.077 174.700 0.027 0.000 0.991 97 T CA -0.539 61.574 62.100 0.022 0.000 0.964 97 T CB 1.514 70.394 68.868 0.021 0.000 0.954 97 T HN 0.379 nan 8.240 nan 0.000 0.438 98 L N 4.123 125.364 121.223 0.030 0.000 2.455 98 L HA 0.346 4.686 4.340 0.000 0.000 0.272 98 L C 0.536 177.438 176.870 0.053 0.000 1.174 98 L CA 0.118 54.982 54.840 0.039 0.000 0.869 98 L CB 0.174 42.254 42.059 0.036 0.000 1.130 98 L HN 0.267 nan 8.230 nan 0.000 0.474 99 K N 2.714 123.156 120.400 0.070 0.000 2.477 99 K HA 0.338 4.658 4.320 0.000 0.000 0.255 99 K C -1.230 175.468 176.600 0.163 0.000 0.952 99 K CA -0.853 55.490 56.287 0.093 0.000 0.826 99 K CB 2.252 34.788 32.500 0.060 0.000 1.331 99 K HN 0.236 nan 8.250 nan 0.000 0.437 100 Y N 3.042 123.354 120.300 0.020 0.000 2.367 100 Y HA 0.236 4.786 4.550 0.000 0.000 0.342 100 Y C -0.061 175.859 175.900 0.034 0.000 0.979 100 Y CA -0.640 57.476 58.100 0.028 0.000 1.161 100 Y CB 0.442 38.904 38.460 0.004 0.000 1.155 100 Y HN 0.633 nan 8.280 nan 0.000 0.503 101 E N 0.000 120.160 120.200 -0.066 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.285 56.400 -0.192 0.000 0.976 101 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440