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 3afq_1_C DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TSSGAAVVNF TVASTPRXXX XXXXEWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVTG RLKQRSXXXX XXXKRTVVEV DATA SEQUENCE EVDEIGPSLR YATAKVNKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 G N 0.514 109.310 108.800 -0.007 0.000 2.999 3 G HA2 0.324 4.284 3.960 -0.001 0.000 0.686 3 G HA3 0.324 4.284 3.960 -0.001 0.000 0.686 3 G C -0.570 174.325 174.900 -0.008 0.000 1.551 3 G CA 0.685 45.781 45.100 -0.007 0.000 1.126 3 G HN 2.214 nan 8.290 nan 0.000 0.603 4 D N -1.151 119.245 120.400 -0.008 0.000 2.738 4 D HA 0.714 5.354 4.640 -0.001 0.000 0.308 4 D C -0.236 176.060 176.300 -0.007 0.000 1.311 4 D CA 0.463 54.458 54.000 -0.009 0.000 0.799 4 D CB 1.214 42.008 40.800 -0.010 0.000 1.332 4 D HN 1.640 nan 8.370 nan 0.000 0.441 5 T N -2.223 112.327 114.554 -0.007 0.000 2.889 5 T HA 0.684 5.033 4.350 -0.001 0.000 0.315 5 T C -1.205 173.492 174.700 -0.005 0.000 1.291 5 T CA -0.149 61.948 62.100 -0.005 0.000 1.028 5 T CB 1.568 70.434 68.868 -0.005 0.000 1.235 5 T HN 0.933 nan 8.240 nan 0.000 0.491 6 T N 1.165 115.717 114.554 -0.003 0.000 2.993 6 T HA 0.698 5.048 4.350 -0.001 0.000 0.312 6 T C -1.304 173.397 174.700 0.001 0.000 1.115 6 T CA -0.766 61.334 62.100 -0.001 0.000 1.027 6 T CB 1.469 70.337 68.868 -0.001 0.000 1.116 6 T HN 1.030 nan 8.240 nan 0.000 0.464 7 I N 1.948 122.521 120.570 0.004 0.000 2.769 7 I HA 0.643 4.812 4.170 -0.001 0.000 0.298 7 I C -1.194 174.928 176.117 0.009 0.000 1.128 7 I CA -0.601 60.702 61.300 0.005 0.000 1.031 7 I CB 2.473 40.475 38.000 0.004 0.000 1.235 7 I HN 0.836 nan 8.210 nan 0.000 0.423 8 T N 7.501 122.060 114.554 0.008 0.000 2.812 8 T HA 0.631 4.980 4.350 -0.001 0.000 0.282 8 T C -0.616 174.090 174.700 0.011 0.000 0.990 8 T CA -0.369 61.738 62.100 0.012 0.000 0.960 8 T CB 1.120 69.993 68.868 0.008 0.000 0.948 8 T HN 0.482 nan 8.240 nan 0.000 0.438 9 I N -0.275 120.305 120.570 0.018 0.000 2.769 9 I HA 0.902 5.072 4.170 -0.001 0.000 0.298 9 I C -1.387 174.742 176.117 0.021 0.000 1.128 9 I CA -1.369 59.940 61.300 0.015 0.000 1.031 9 I CB 2.217 40.225 38.000 0.015 0.000 1.235 9 I HN 0.251 nan 8.210 nan 0.000 0.423 10 V N 3.825 123.746 119.914 0.011 0.000 2.531 10 V HA 0.986 5.106 4.120 -0.001 0.000 0.301 10 V C 0.353 176.452 176.094 0.008 0.000 1.034 10 V CA 0.034 62.341 62.300 0.012 0.000 0.865 10 V CB 1.000 32.825 31.823 0.003 0.000 0.995 10 V HN 1.213 nan 8.190 nan 0.000 0.424 11 G N 3.586 112.396 108.800 0.016 0.000 2.428 11 G HA2 0.385 4.344 3.960 -0.001 0.000 0.304 11 G HA3 0.385 4.344 3.960 -0.001 0.000 0.304 11 G C -1.972 172.940 174.900 0.020 0.000 1.303 11 G CA -0.783 44.319 45.100 0.003 0.000 0.825 11 G HN 0.497 nan 8.290 nan 0.000 0.484 12 N N 0.323 119.028 118.700 0.009 0.000 2.321 12 N HA 0.402 5.141 4.740 -0.001 0.000 0.299 12 N C -0.352 175.184 175.510 0.044 0.000 1.048 12 N CA -0.573 52.490 53.050 0.022 0.000 0.836 12 N CB 2.579 41.074 38.487 0.014 0.000 1.269 12 N HN 0.373 nan 8.380 nan 0.000 0.486 13 L N 1.451 122.704 121.223 0.050 0.000 2.499 13 L HA 0.008 4.348 4.340 -0.001 0.000 0.273 13 L C 2.079 178.999 176.870 0.084 0.000 1.195 13 L CA 0.025 54.915 54.840 0.083 0.000 0.882 13 L CB 0.113 42.186 42.059 0.023 0.000 1.133 13 L HN 0.728 nan 8.230 nan 0.000 0.483 14 T N -0.303 114.328 114.554 0.128 0.000 2.951 14 T HA 0.190 4.539 4.350 -0.001 0.000 0.268 14 T C 0.605 175.362 174.700 0.094 0.000 1.073 14 T CA 0.596 62.778 62.100 0.135 0.000 1.134 14 T CB 0.168 69.159 68.868 0.205 0.000 0.884 14 T HN 0.697 nan 8.240 nan 0.000 0.479 15 A N 0.714 123.584 122.820 0.084 0.000 2.610 15 A HA 0.539 4.858 4.320 -0.001 0.000 0.291 15 A C -1.591 176.016 177.584 0.038 0.000 1.086 15 A CA -1.039 51.030 52.037 0.053 0.000 0.677 15 A CB 0.660 19.691 19.000 0.051 0.000 1.278 15 A HN 0.225 nan 8.150 nan 0.000 0.414 16 D N 1.563 121.973 120.400 0.016 0.000 2.525 16 D HA 0.243 4.882 4.640 -0.001 0.000 0.235 16 D C -2.254 174.045 176.300 -0.001 0.000 1.137 16 D CA 0.137 54.133 54.000 -0.005 0.000 0.868 16 D CB -0.201 40.594 40.800 -0.007 0.000 1.180 16 D HN 0.148 nan 8.370 nan 0.000 0.465 17 P HA -0.057 nan 4.420 nan 0.000 0.258 17 P C -0.271 177.024 177.300 -0.009 0.000 1.172 17 P CA 0.516 63.598 63.100 -0.031 0.000 0.762 17 P CB 0.235 31.873 31.700 -0.102 0.000 0.764 18 E N 2.726 122.939 120.200 0.022 0.000 1.893 18 E HA 0.127 4.476 4.350 -0.001 0.000 0.269 18 E C -0.125 176.442 176.600 -0.055 0.000 1.129 18 E CA -0.652 55.744 56.400 -0.007 0.000 0.904 18 E CB 0.166 29.869 29.700 0.005 0.000 1.077 18 E HN 0.282 nan 8.360 nan 0.000 0.407 19 L N 4.098 125.275 121.223 -0.078 0.000 2.395 19 L HA 0.361 4.701 4.340 -0.001 0.000 0.269 19 L C 0.038 176.803 176.870 -0.174 0.000 1.133 19 L CA 0.371 55.113 54.840 -0.164 0.000 0.812 19 L CB 0.487 42.450 42.059 -0.160 0.000 1.125 19 L HN 0.544 nan 8.230 nan 0.000 0.452 20 R N 1.909 122.210 120.500 -0.332 0.000 2.741 20 R HA 0.585 4.925 4.340 -0.001 0.000 0.274 20 R C -1.836 174.160 176.300 -0.507 0.000 1.029 20 R CA -0.775 55.189 56.100 -0.227 0.000 0.880 20 R CB 0.690 30.922 30.300 -0.112 0.000 1.264 20 R HN 0.363 nan 8.270 nan 0.000 0.465 21 F N -0.466 119.438 119.950 -0.076 0.000 2.654 21 F HA 0.652 5.178 4.527 -0.001 0.000 0.334 21 F C 0.288 176.049 175.800 -0.066 0.000 1.078 21 F CA -0.407 57.550 58.000 -0.072 0.000 0.986 21 F CB 2.426 41.405 39.000 -0.035 0.000 1.362 21 F HN 0.818 nan 8.300 nan 0.000 0.498 22 T N -3.375 111.277 114.554 0.164 0.000 2.883 22 T HA 0.312 4.662 4.350 -0.001 0.000 0.284 22 T C 0.702 175.472 174.700 0.115 0.000 1.041 22 T CA -0.431 61.730 62.100 0.102 0.000 1.007 22 T CB 1.135 70.056 68.868 0.089 0.000 1.220 22 T HN 0.400 nan 8.240 nan 0.000 0.552 23 S N 0.784 116.537 115.700 0.089 0.000 2.423 23 S HA -0.156 4.314 4.470 -0.001 0.000 0.238 23 S C 2.129 176.773 174.600 0.073 0.000 1.028 23 S CA 1.692 59.934 58.200 0.070 0.000 1.000 23 S CB -0.807 62.430 63.200 0.061 0.000 0.797 23 S HN 0.748 nan 8.310 nan 0.000 0.487 24 S N 0.270 116.031 115.700 0.101 0.000 2.387 24 S HA 0.286 4.755 4.470 -0.001 0.000 0.226 24 S C 1.772 176.430 174.600 0.097 0.000 1.026 24 S CA 0.690 58.950 58.200 0.099 0.000 0.972 24 S CB -0.393 62.884 63.200 0.129 0.000 0.814 24 S HN 0.835 nan 8.310 nan 0.000 0.477 25 G N 1.058 109.936 108.800 0.130 0.000 2.144 25 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.218 25 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.218 25 G C 0.043 175.099 174.900 0.260 0.000 0.988 25 G CA -0.233 44.956 45.100 0.148 0.000 0.659 25 G HN 0.883 nan 8.290 nan 0.000 0.522 26 A N 0.334 123.298 122.820 0.239 0.000 2.404 26 A HA 0.804 5.123 4.320 -0.001 0.000 0.273 26 A C 0.953 178.614 177.584 0.128 0.000 1.144 26 A CA 0.883 53.057 52.037 0.228 0.000 0.806 26 A CB 0.408 19.578 19.000 0.283 0.000 1.080 26 A HN 2.074 nan 8.150 nan 0.000 0.509 27 A N 3.101 125.938 122.820 0.028 0.000 2.491 27 A HA 0.508 4.828 4.320 -0.001 0.000 0.261 27 A C -0.005 177.331 177.584 -0.414 0.000 1.101 27 A CA -0.035 51.767 52.037 -0.391 0.000 0.772 27 A CB -0.201 18.610 19.000 -0.315 0.000 1.043 27 A HN 1.046 nan 8.150 nan 0.000 0.501 28 V N 3.883 123.447 119.914 -0.584 0.000 2.540 28 V HA 0.523 4.642 4.120 -0.001 0.000 0.302 28 V C -0.225 175.604 176.094 -0.443 0.000 1.035 28 V CA -0.541 61.364 62.300 -0.658 0.000 0.873 28 V CB 1.646 32.950 31.823 -0.865 0.000 0.992 28 V HN 0.646 nan 8.190 nan 0.000 0.428 29 V N 4.059 123.787 119.914 -0.311 0.000 2.680 29 V HA 0.610 4.730 4.120 -0.001 0.000 0.309 29 V C -0.651 175.420 176.094 -0.038 0.000 1.052 29 V CA -0.755 61.480 62.300 -0.109 0.000 0.908 29 V CB 2.291 34.123 31.823 0.015 0.000 1.001 29 V HN 0.914 nan 8.190 nan 0.000 0.431 30 N N 3.873 122.577 118.700 0.007 0.000 2.258 30 N HA 0.759 5.498 4.740 -0.001 0.000 0.299 30 N C -1.120 174.451 175.510 0.103 0.000 1.047 30 N CA -0.249 52.776 53.050 -0.042 0.000 0.814 30 N CB 2.724 41.163 38.487 -0.079 0.000 1.413 30 N HN 0.666 nan 8.380 nan 0.000 0.478 31 F N -1.872 118.069 119.950 -0.016 0.000 2.668 31 F HA 0.619 5.145 4.527 -0.001 0.000 0.309 31 F C -0.755 175.061 175.800 0.026 0.000 1.117 31 F CA -0.849 57.152 58.000 0.002 0.000 0.951 31 F CB 1.282 40.280 39.000 -0.004 0.000 1.323 31 F HN 0.033 nan 8.300 nan 0.000 0.451 32 T N 1.884 116.552 114.554 0.190 0.000 2.829 32 T HA 0.640 4.990 4.350 -0.001 0.000 0.280 32 T C -0.963 173.869 174.700 0.220 0.000 0.999 32 T CA -0.630 61.553 62.100 0.137 0.000 0.983 32 T CB 1.847 70.819 68.868 0.173 0.000 0.968 32 T HN 0.579 nan 8.240 nan 0.000 0.446 33 V N 2.574 122.575 119.914 0.145 0.000 2.394 33 V HA 0.676 4.795 4.120 -0.001 0.000 0.282 33 V C 0.239 176.306 176.094 -0.046 0.000 1.031 33 V CA -0.940 61.419 62.300 0.099 0.000 0.881 33 V CB 1.305 33.190 31.823 0.103 0.000 0.982 33 V HN 1.059 nan 8.190 nan 0.000 0.451 34 A N 3.788 126.534 122.820 -0.123 0.000 2.280 34 A HA 0.678 4.997 4.320 -0.001 0.000 0.320 34 A C 0.130 177.555 177.584 -0.265 0.000 1.366 34 A CA -0.217 51.578 52.037 -0.402 0.000 0.938 34 A CB 0.689 19.490 19.000 -0.331 0.000 1.157 34 A HN 0.768 nan 8.150 nan 0.000 0.536 35 S N 2.160 117.691 115.700 -0.281 0.000 2.473 35 S HA 0.702 5.172 4.470 -0.001 0.000 0.307 35 S C -0.102 174.401 174.600 -0.163 0.000 1.094 35 S CA -0.007 58.099 58.200 -0.157 0.000 1.070 35 S CB 0.914 64.058 63.200 -0.094 0.000 1.019 35 S HN 1.166 nan 8.310 nan 0.000 0.480 36 T N 3.270 117.764 114.554 -0.100 0.000 2.864 36 T HA 0.600 4.950 4.350 -0.001 0.000 0.310 36 T C -2.442 172.238 174.700 -0.034 0.000 1.040 36 T CA -1.513 60.545 62.100 -0.070 0.000 0.977 36 T CB 0.816 69.651 68.868 -0.055 0.000 0.976 36 T HN 0.523 nan 8.240 nan 0.000 0.459 37 P HA 0.269 nan 4.420 nan 0.000 0.271 37 P C 0.139 177.435 177.300 -0.005 0.000 1.233 37 P CA -0.384 62.709 63.100 -0.013 0.000 0.789 37 P CB 0.565 32.259 31.700 -0.011 0.000 0.951 47 W N 0.295 121.606 121.300 0.019 0.000 2.073 47 W HA 0.616 5.275 4.660 -0.001 0.000 0.358 47 W C 1.709 178.233 176.519 0.009 0.000 1.321 47 W CA 1.583 58.935 57.345 0.012 0.000 1.317 47 W CB -0.798 28.669 29.460 0.011 0.000 1.226 47 W HN 1.765 nan 8.180 nan 0.000 0.622 48 K N 0.212 120.616 120.400 0.007 0.000 2.004 48 K HA -0.045 4.274 4.320 -0.001 0.000 0.330 48 K C -0.256 176.347 176.600 0.005 0.000 1.691 48 K CA 2.220 58.511 56.287 0.005 0.000 0.727 48 K CB -1.832 30.671 32.500 0.005 0.000 0.956 48 K HN 1.762 nan 8.250 nan 0.000 0.826 49 D N -3.159 117.244 120.400 0.004 0.000 2.653 49 D HA 0.721 5.360 4.640 -0.001 0.000 0.258 49 D C 0.372 176.675 176.300 0.004 0.000 1.252 49 D CA 0.848 54.850 54.000 0.004 0.000 0.777 49 D CB 1.611 42.414 40.800 0.005 0.000 1.339 49 D HN 1.050 nan 8.370 nan 0.000 0.422 50 G N -1.194 107.607 108.800 0.002 0.000 3.252 50 G HA2 0.698 4.657 3.960 -0.001 0.000 0.181 50 G HA3 0.698 4.657 3.960 -0.001 0.000 0.181 50 G C -1.134 173.771 174.900 0.009 0.000 1.187 50 G CA -0.054 45.048 45.100 0.003 0.000 0.886 50 G HN 0.532 nan 8.290 nan 0.000 0.615 51 E N -1.003 119.204 120.200 0.011 0.000 2.255 51 E HA 0.701 5.050 4.350 -0.001 0.000 0.256 51 E C 0.017 176.632 176.600 0.025 0.000 0.887 51 E CA -0.496 55.921 56.400 0.028 0.000 0.782 51 E CB 0.831 30.553 29.700 0.036 0.000 1.214 51 E HN 1.648 nan 8.360 nan 0.000 0.417 52 A N 1.693 124.528 122.820 0.025 0.000 2.603 52 A HA 0.399 4.719 4.320 -0.001 0.000 0.235 52 A C 0.287 177.823 177.584 -0.079 0.000 1.035 52 A CA 0.358 52.348 52.037 -0.078 0.000 0.755 52 A CB 0.062 19.007 19.000 -0.091 0.000 0.954 52 A HN 1.486 nan 8.150 nan 0.000 0.511 53 L N 2.643 123.715 121.223 -0.252 0.000 2.329 53 L HA 0.795 5.134 4.340 -0.001 0.000 0.279 53 L C -1.305 175.340 176.870 -0.375 0.000 1.014 53 L CA -0.283 54.473 54.840 -0.139 0.000 0.814 53 L CB 1.088 43.099 42.059 -0.079 0.000 1.257 53 L HN 0.483 nan 8.230 nan 0.000 0.424 54 F N 5.898 125.853 119.950 0.008 0.000 2.403 54 F HA 0.552 5.079 4.527 -0.000 0.000 0.355 54 F C -0.549 175.248 175.800 -0.004 0.000 1.119 54 F CA -0.490 57.514 58.000 0.007 0.000 1.007 54 F CB 1.269 40.272 39.000 0.005 0.000 1.194 54 F HN 0.211 nan 8.300 nan 0.000 0.443 55 L N 3.690 124.970 121.223 0.094 0.000 2.313 55 L HA 0.584 4.923 4.340 -0.001 0.000 0.283 55 L C -0.038 176.831 176.870 -0.001 0.000 1.013 55 L CA -1.006 53.857 54.840 0.039 0.000 0.816 55 L CB 1.936 43.997 42.059 0.003 0.000 1.236 55 L HN 0.477 nan 8.230 nan 0.000 0.419 56 R N 1.841 122.323 120.500 -0.031 0.000 2.340 56 R HA 0.495 4.834 4.340 -0.001 0.000 0.300 56 R C -1.266 174.907 176.300 -0.211 0.000 1.069 56 R CA 0.028 56.062 56.100 -0.111 0.000 0.984 56 R CB 0.616 30.875 30.300 -0.068 0.000 1.003 56 R HN 0.668 nan 8.270 nan 0.000 0.459 57 C N 3.670 122.695 119.300 -0.457 0.000 2.634 57 C HA 0.607 5.067 4.460 -0.001 0.000 0.313 57 C C -1.054 173.618 174.990 -0.529 0.000 1.198 57 C CA -1.140 57.555 59.018 -0.537 0.000 1.605 57 C CB 1.866 29.143 27.740 -0.772 0.000 2.196 57 C HN 0.847 nan 8.230 nan 0.000 0.486 58 N N 1.780 120.357 118.700 -0.205 0.000 2.314 58 N HA 0.659 5.399 4.740 -0.001 0.000 0.294 58 N C -1.320 174.279 175.510 0.149 0.000 1.029 58 N CA -0.222 52.806 53.050 -0.037 0.000 0.845 58 N CB 2.488 41.063 38.487 0.146 0.000 1.321 58 N HN 0.746 nan 8.380 nan 0.000 0.481 59 I N 0.883 121.547 120.570 0.157 0.000 2.608 59 I HA 0.540 4.710 4.170 -0.001 0.000 0.295 59 I C -1.512 174.689 176.117 0.141 0.000 1.049 59 I CA -0.778 60.691 61.300 0.281 0.000 1.063 59 I CB 1.643 39.821 38.000 0.297 0.000 1.248 59 I HN 0.418 nan 8.210 nan 0.000 0.424 60 W N 6.653 127.967 121.300 0.023 0.000 2.706 60 W HA 0.756 5.415 4.660 -0.001 0.000 0.346 60 W C 0.221 176.742 176.519 0.003 0.000 1.071 60 W CA -0.108 57.238 57.345 0.002 0.000 1.206 60 W CB 1.102 30.565 29.460 0.004 0.000 1.413 60 W HN 0.601 nan 8.180 nan 0.000 0.542 61 R N -0.015 120.604 120.500 0.198 0.000 3.860 61 R HA -0.348 3.992 4.340 -0.001 0.000 0.460 61 R C 1.406 177.755 176.300 0.081 0.000 0.241 61 R CA 1.276 57.460 56.100 0.139 0.000 1.452 61 R CB -1.108 29.291 30.300 0.165 0.000 1.021 61 R HN 0.557 nan 8.270 nan 0.000 0.555 62 E N 0.149 120.398 120.200 0.082 0.000 2.149 62 E HA -0.336 4.014 4.350 -0.001 0.000 0.215 62 E C 1.926 178.553 176.600 0.045 0.000 1.055 62 E CA 2.894 59.329 56.400 0.059 0.000 0.870 62 E CB -0.354 29.379 29.700 0.056 0.000 0.764 62 E HN 0.522 nan 8.360 nan 0.000 0.463 63 A N 0.238 123.093 122.820 0.058 0.000 1.902 63 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 63 A C 2.433 180.036 177.584 0.032 0.000 1.181 63 A CA 2.401 54.468 52.037 0.050 0.000 0.623 63 A CB -1.084 17.962 19.000 0.076 0.000 0.818 63 A HN 0.425 nan 8.150 nan 0.000 0.443 64 A N -0.060 122.780 122.820 0.034 0.000 1.908 64 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 64 A C 1.921 179.469 177.584 -0.060 0.000 1.181 64 A CA 1.725 53.752 52.037 -0.018 0.000 0.627 64 A CB -0.610 18.345 19.000 -0.074 0.000 0.818 64 A HN 0.661 nan 8.150 nan 0.000 0.445 65 E N 0.022 120.193 120.200 -0.048 0.000 2.038 65 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 65 E C 1.913 178.498 176.600 -0.027 0.000 1.000 65 E CA 1.563 57.940 56.400 -0.037 0.000 0.803 65 E CB -0.416 29.291 29.700 0.012 0.000 0.750 65 E HN 0.795 nan 8.360 nan 0.000 0.448 66 N N 0.540 119.231 118.700 -0.015 0.000 2.084 66 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 66 N C 2.018 177.502 175.510 -0.043 0.000 1.030 66 N CA 1.185 54.224 53.050 -0.018 0.000 0.849 66 N CB -0.120 38.363 38.487 -0.008 0.000 1.012 66 N HN -0.078 nan 8.380 nan 0.000 0.423 67 V N 1.682 121.560 119.914 -0.061 0.000 2.250 67 V HA -0.330 3.789 4.120 -0.001 0.000 0.250 67 V C 2.478 178.499 176.094 -0.122 0.000 1.060 67 V CA 2.161 64.391 62.300 -0.117 0.000 1.030 67 V CB -1.085 30.641 31.823 -0.161 0.000 0.643 67 V HN 0.403 nan 8.190 nan 0.000 0.445 68 A N -0.665 122.097 122.820 -0.097 0.000 1.883 68 A HA -0.316 4.003 4.320 -0.001 0.000 0.217 68 A C 2.316 179.865 177.584 -0.057 0.000 1.186 68 A CA 2.241 54.230 52.037 -0.081 0.000 0.624 68 A CB -0.599 18.356 19.000 -0.074 0.000 0.822 68 A HN 0.662 nan 8.150 nan 0.000 0.444 69 E N -0.545 119.629 120.200 -0.042 0.000 2.072 69 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 69 E C 2.075 178.655 176.600 -0.034 0.000 0.985 69 E CA 1.408 57.792 56.400 -0.027 0.000 0.801 69 E CB -0.012 29.680 29.700 -0.013 0.000 0.750 69 E HN 0.584 nan 8.360 nan 0.000 0.452 70 S N 0.154 115.826 115.700 -0.047 0.000 2.387 70 S HA 0.130 4.600 4.470 -0.001 0.000 0.221 70 S C 0.842 175.407 174.600 -0.058 0.000 1.041 70 S CA 0.066 58.238 58.200 -0.046 0.000 0.959 70 S CB 0.129 63.300 63.200 -0.048 0.000 0.843 70 S HN 0.130 nan 8.310 nan 0.000 0.488 71 L N 1.943 123.114 121.223 -0.088 0.000 2.399 71 L HA 0.467 4.806 4.340 -0.001 0.000 0.266 71 L C 0.677 177.498 176.870 -0.082 0.000 1.114 71 L CA -0.467 54.313 54.840 -0.099 0.000 0.804 71 L CB 1.132 43.091 42.059 -0.167 0.000 1.146 71 L HN 0.255 nan 8.230 nan 0.000 0.451 72 T N -1.079 113.438 114.554 -0.062 0.000 2.742 72 T HA 0.527 4.877 4.350 -0.001 0.000 0.282 72 T C -0.246 174.435 174.700 -0.032 0.000 1.025 72 T CA -1.075 61.001 62.100 -0.041 0.000 1.020 72 T CB 1.509 70.363 68.868 -0.024 0.000 1.317 72 T HN 0.678 nan 8.240 nan 0.000 0.538 73 R N -0.311 120.181 120.500 -0.012 0.000 2.738 73 R HA 0.531 4.870 4.340 -0.001 0.000 0.268 73 R C 1.375 177.678 176.300 0.005 0.000 1.062 73 R CA 0.705 56.807 56.100 0.004 0.000 1.158 73 R CB -0.750 29.559 30.300 0.015 0.000 1.046 73 R HN 1.556 nan 8.270 nan 0.000 0.493 74 G N 0.025 108.835 108.800 0.016 0.000 2.196 74 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.268 74 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.268 74 G C 0.376 175.282 174.900 0.010 0.000 0.975 74 G CA 0.380 45.489 45.100 0.014 0.000 0.648 74 G HN 1.081 nan 8.290 nan 0.000 0.538 75 A N 0.079 122.899 122.820 -0.000 0.000 2.477 75 A HA 0.588 4.908 4.320 -0.001 0.000 0.246 75 A C 0.790 178.376 177.584 0.004 0.000 1.078 75 A CA 0.639 52.673 52.037 -0.006 0.000 0.770 75 A CB 0.234 19.214 19.000 -0.034 0.000 1.011 75 A HN 0.731 nan 8.150 nan 0.000 0.494 76 R N 2.000 122.512 120.500 0.020 0.000 2.229 76 R HA 0.511 4.850 4.340 -0.001 0.000 0.328 76 R C -0.655 175.653 176.300 0.014 0.000 1.009 76 R CA -0.245 55.877 56.100 0.036 0.000 0.864 76 R CB 0.584 30.934 30.300 0.083 0.000 1.085 76 R HN 0.741 nan 8.270 nan 0.000 0.453 77 V N 1.978 121.899 119.914 0.012 0.000 3.074 77 V HA 0.671 4.790 4.120 -0.001 0.000 0.314 77 V C -0.396 175.709 176.094 0.019 0.000 1.117 77 V CA -1.084 61.217 62.300 0.003 0.000 1.014 77 V CB 2.204 34.020 31.823 -0.011 0.000 1.057 77 V HN 0.671 nan 8.190 nan 0.000 0.438 78 I N 1.690 122.271 120.570 0.017 0.000 2.447 78 I HA 0.644 4.813 4.170 -0.001 0.000 0.287 78 I C -0.979 175.163 176.117 0.041 0.000 1.023 78 I CA -0.738 60.575 61.300 0.022 0.000 1.083 78 I CB 2.019 40.022 38.000 0.005 0.000 1.245 78 I HN 0.452 nan 8.210 nan 0.000 0.434 79 V N 4.081 124.028 119.914 0.056 0.000 2.680 79 V HA 0.665 4.784 4.120 -0.001 0.000 0.309 79 V C -0.054 176.074 176.094 0.056 0.000 1.052 79 V CA -0.516 61.833 62.300 0.082 0.000 0.908 79 V CB 2.278 34.186 31.823 0.142 0.000 1.001 79 V HN 0.838 nan 8.190 nan 0.000 0.431 80 T N 0.287 114.875 114.554 0.056 0.000 2.893 80 T HA 0.954 5.304 4.350 -0.001 0.000 0.293 80 T C -0.149 174.576 174.700 0.041 0.000 1.027 80 T CA -0.091 62.032 62.100 0.038 0.000 0.988 80 T CB 2.047 70.931 68.868 0.028 0.000 1.043 80 T HN 1.414 nan 8.240 nan 0.000 0.461 81 G N 1.631 110.447 108.800 0.026 0.000 2.348 81 G HA2 0.576 4.535 3.960 -0.001 0.000 0.296 81 G HA3 0.576 4.535 3.960 -0.001 0.000 0.296 81 G C -1.512 173.393 174.900 0.008 0.000 1.258 81 G CA -1.052 44.060 45.100 0.020 0.000 0.868 81 G HN 0.991 nan 8.290 nan 0.000 0.488 82 R N -0.838 119.663 120.500 0.002 0.000 2.674 82 R HA 0.823 5.163 4.340 -0.001 0.000 0.266 82 R C -0.529 175.768 176.300 -0.005 0.000 1.016 82 R CA -0.894 55.203 56.100 -0.004 0.000 1.062 82 R CB 1.360 31.654 30.300 -0.012 0.000 1.142 82 R HN 0.359 nan 8.270 nan 0.000 0.517 83 L N 1.059 122.279 121.223 -0.005 0.000 2.334 83 L HA 0.460 4.799 4.340 -0.001 0.000 0.277 83 L C 0.105 176.971 176.870 -0.007 0.000 1.075 83 L CA -0.496 54.341 54.840 -0.005 0.000 0.804 83 L CB 1.244 43.301 42.059 -0.003 0.000 1.174 83 L HN 0.662 nan 8.230 nan 0.000 0.438 84 K N 2.744 123.141 120.400 -0.005 0.000 2.469 84 K HA 0.391 4.711 4.320 -0.001 0.000 0.254 84 K C -1.433 175.167 176.600 0.000 0.000 0.939 84 K CA -0.707 55.578 56.287 -0.003 0.000 0.812 84 K CB 2.422 34.922 32.500 -0.001 0.000 1.301 84 K HN 0.533 nan 8.250 nan 0.000 0.433 85 Q N 1.210 121.011 119.800 0.001 0.000 2.322 85 Q HA 0.386 4.726 4.340 -0.001 0.000 0.265 85 Q C -0.913 175.090 176.000 0.007 0.000 0.985 85 Q CA -0.507 55.297 55.803 0.003 0.000 0.849 85 Q CB 1.539 30.278 28.738 0.001 0.000 1.274 85 Q HN 0.648 nan 8.270 nan 0.000 0.449 86 R N 2.370 122.874 120.500 0.007 0.000 2.210 86 R HA 0.445 4.784 4.340 -0.001 0.000 0.338 86 R C 0.206 176.511 176.300 0.009 0.000 1.062 86 R CA 0.324 56.430 56.100 0.011 0.000 0.902 86 R CB 0.167 30.472 30.300 0.009 0.000 1.050 86 R HN 0.932 nan 8.270 nan 0.000 0.461 96 R N -0.662 119.839 120.500 0.001 0.000 2.626 96 R HA 0.768 5.108 4.340 -0.001 0.000 0.274 96 R C -0.747 175.554 176.300 0.002 0.000 1.031 96 R CA 0.121 56.222 56.100 0.001 0.000 0.898 96 R CB 0.907 31.206 30.300 -0.001 0.000 1.222 96 R HN 0.734 nan 8.270 nan 0.000 0.455 97 T N -1.354 113.202 114.554 0.002 0.000 2.885 97 T HA 0.709 5.059 4.350 -0.001 0.000 0.285 97 T C -0.826 173.875 174.700 0.003 0.000 1.019 97 T CA -0.807 61.294 62.100 0.003 0.000 1.010 97 T CB 1.925 70.795 68.868 0.003 0.000 1.022 97 T HN 0.409 nan 8.240 nan 0.000 0.466 98 V N 2.184 122.100 119.914 0.003 0.000 2.888 98 V HA 0.531 4.650 4.120 -0.001 0.000 0.309 98 V C -0.716 175.380 176.094 0.004 0.000 1.114 98 V CA -0.814 61.488 62.300 0.004 0.000 0.940 98 V CB 2.472 34.296 31.823 0.002 0.000 1.021 98 V HN 1.010 nan 8.190 nan 0.000 0.426 99 V N 5.845 125.762 119.914 0.005 0.000 2.488 99 V HA 0.456 4.576 4.120 -0.001 0.000 0.277 99 V C 0.168 176.261 176.094 -0.001 0.000 1.046 99 V CA -0.088 62.214 62.300 0.004 0.000 0.986 99 V CB 1.036 32.862 31.823 0.006 0.000 0.989 99 V HN 0.924 nan 8.190 nan 0.000 0.475 100 E N 2.897 123.093 120.200 -0.006 0.000 2.378 100 E HA 0.654 5.003 4.350 -0.001 0.000 0.265 100 E C -1.579 175.009 176.600 -0.021 0.000 0.932 100 E CA -0.940 55.449 56.400 -0.018 0.000 0.795 100 E CB 2.710 32.400 29.700 -0.015 0.000 1.296 100 E HN 0.378 nan 8.360 nan 0.000 0.438 101 V N 1.921 121.810 119.914 -0.042 0.000 2.384 101 V HA 0.137 4.257 4.120 -0.001 0.000 0.287 101 V C -0.208 175.876 176.094 -0.017 0.000 1.020 101 V CA -0.699 61.582 62.300 -0.032 0.000 0.850 101 V CB 1.386 33.183 31.823 -0.043 0.000 0.987 101 V HN 0.544 nan 8.190 nan 0.000 0.436 102 E N 3.695 123.899 120.200 0.008 0.000 1.802 102 E HA 0.168 4.518 4.350 -0.001 0.000 0.265 102 E C -0.148 176.480 176.600 0.046 0.000 1.168 102 E CA -0.172 56.248 56.400 0.034 0.000 1.033 102 E CB 1.081 30.781 29.700 -0.000 0.000 1.095 102 E HN 0.484 nan 8.360 nan 0.000 0.436 103 V N 2.957 122.914 119.914 0.072 0.000 2.681 103 V HA -0.186 3.933 4.120 -0.001 0.000 0.306 103 V C 1.451 177.602 176.094 0.095 0.000 1.077 103 V CA 0.987 63.347 62.300 0.101 0.000 1.224 103 V CB 0.463 32.395 31.823 0.182 0.000 0.879 103 V HN 0.562 nan 8.190 nan 0.000 0.494 104 D N 2.596 123.039 120.400 0.071 0.000 2.490 104 D HA 0.088 4.727 4.640 -0.001 0.000 0.244 104 D C 0.503 176.839 176.300 0.059 0.000 0.979 104 D CA 0.607 54.639 54.000 0.053 0.000 0.924 104 D CB 0.578 41.396 40.800 0.030 0.000 1.075 104 D HN 0.656 nan 8.370 nan 0.000 0.488 105 E N 0.047 120.284 120.200 0.061 0.000 2.383 105 E HA 0.422 4.772 4.350 -0.001 0.000 0.275 105 E C -1.046 175.593 176.600 0.066 0.000 0.918 105 E CA -0.735 55.698 56.400 0.055 0.000 0.764 105 E CB 2.880 32.601 29.700 0.035 0.000 1.252 105 E HN 0.181 nan 8.360 nan 0.000 0.449 106 I N -0.052 120.550 120.570 0.053 0.000 2.841 106 I HA 0.689 4.858 4.170 -0.001 0.000 0.298 106 I C -1.393 174.728 176.117 0.007 0.000 1.304 106 I CA -0.334 60.993 61.300 0.046 0.000 1.019 106 I CB 2.202 40.247 38.000 0.075 0.000 1.282 106 I HN 0.627 nan 8.210 nan 0.000 0.432 107 G N 5.337 114.134 108.800 -0.004 0.000 2.698 107 G HA2 0.618 4.578 3.960 -0.001 0.000 0.293 107 G HA3 0.618 4.578 3.960 -0.001 0.000 0.293 107 G C -3.386 171.500 174.900 -0.023 0.000 1.437 107 G CA -0.980 44.109 45.100 -0.018 0.000 0.852 107 G HN 0.304 nan 8.290 nan 0.000 0.499 108 P HA 0.294 nan 4.420 nan 0.000 0.282 108 P C 0.183 177.472 177.300 -0.019 0.000 1.274 108 P CA -0.219 62.867 63.100 -0.023 0.000 0.770 108 P CB 1.505 33.191 31.700 -0.024 0.000 0.867 109 S N 3.558 119.248 115.700 -0.016 0.000 2.525 109 S HA 0.081 4.551 4.470 -0.001 0.000 0.285 109 S C 0.771 175.347 174.600 -0.040 0.000 1.283 109 S CA -0.286 57.894 58.200 -0.033 0.000 1.072 109 S CB -0.527 62.651 63.200 -0.036 0.000 0.867 109 S HN 0.324 nan 8.310 nan 0.000 0.492 110 L N 5.403 126.593 121.223 -0.056 0.000 2.737 110 L HA 0.296 4.635 4.340 -0.001 0.000 0.236 110 L C 2.204 179.013 176.870 -0.102 0.000 1.219 110 L CA -0.122 54.688 54.840 -0.052 0.000 1.021 110 L CB -0.323 41.712 42.059 -0.039 0.000 1.291 110 L HN 0.707 nan 8.230 nan 0.000 0.470 111 R N 0.052 120.439 120.500 -0.189 0.000 2.119 111 R HA -0.092 4.248 4.340 -0.001 0.000 0.222 111 R C 0.685 176.688 176.300 -0.495 0.000 1.088 111 R CA 1.453 57.310 56.100 -0.405 0.000 0.984 111 R CB 0.190 30.130 30.300 -0.600 0.000 0.884 111 R HN 0.383 nan 8.270 nan 0.000 0.447 112 Y N -1.251 119.044 120.300 -0.008 0.000 2.738 112 Y HA 0.512 5.062 4.550 0.000 0.000 0.249 112 Y C -0.173 175.722 175.900 -0.008 0.000 1.153 112 Y CA -0.511 57.585 58.100 -0.008 0.000 1.165 112 Y CB 1.512 39.967 38.460 -0.008 0.000 1.235 112 Y HN 0.124 nan 8.280 nan 0.000 0.559 113 A N 0.104 122.980 122.820 0.093 0.000 2.564 113 A HA 0.752 5.071 4.320 -0.001 0.000 0.291 113 A C -0.579 177.018 177.584 0.022 0.000 1.102 113 A CA -0.423 51.648 52.037 0.057 0.000 0.660 113 A CB 0.949 19.982 19.000 0.054 0.000 1.283 113 A HN 0.030 nan 8.150 nan 0.000 0.430 114 T N -1.840 112.724 114.554 0.016 0.000 2.930 114 T HA 0.940 5.289 4.350 -0.001 0.000 0.290 114 T C -0.354 174.347 174.700 0.002 0.000 1.052 114 T CA -0.151 61.953 62.100 0.006 0.000 1.017 114 T CB 1.787 70.658 68.868 0.006 0.000 1.137 114 T HN 2.385 nan 8.240 nan 0.000 0.511 115 A N 0.090 122.908 122.820 -0.002 0.000 2.517 115 A HA 0.845 5.164 4.320 -0.001 0.000 0.297 115 A C -0.322 177.259 177.584 -0.005 0.000 1.050 115 A CA -0.809 51.226 52.037 -0.005 0.000 0.694 115 A CB 0.902 19.897 19.000 -0.008 0.000 1.277 115 A HN 1.405 nan 8.150 nan 0.000 0.400 116 K N 0.893 121.290 120.400 -0.004 0.000 2.258 116 K HA 0.657 4.977 4.320 -0.001 0.000 0.284 116 K C -0.534 176.063 176.600 -0.005 0.000 1.051 116 K CA -0.316 55.969 56.287 -0.004 0.000 0.923 116 K CB 1.002 33.500 32.500 -0.003 0.000 1.046 116 K HN 1.146 nan 8.250 nan 0.000 0.474 117 V N 2.395 122.306 119.914 -0.005 0.000 2.483 117 V HA 0.424 4.544 4.120 -0.001 0.000 0.295 117 V C -0.415 175.678 176.094 -0.003 0.000 1.035 117 V CA -0.931 61.366 62.300 -0.005 0.000 0.896 117 V CB 1.606 33.425 31.823 -0.005 0.000 0.986 117 V HN 0.998 nan 8.190 nan 0.000 0.447 118 N N 3.188 121.886 118.700 -0.003 0.000 2.531 118 N HA 0.336 5.075 4.740 -0.001 0.000 0.268 118 N C -0.447 175.064 175.510 0.001 0.000 1.023 118 N CA -0.506 52.544 53.050 -0.000 0.000 0.896 118 N CB 1.054 39.540 38.487 -0.000 0.000 1.233 118 N HN 0.584 nan 8.380 nan 0.000 0.512 119 K N 1.290 121.691 120.400 0.002 0.000 2.187 119 K HA 0.590 4.909 4.320 -0.001 0.000 0.247 119 K C -0.442 176.162 176.600 0.006 0.000 1.019 119 K CA -0.185 56.105 56.287 0.004 0.000 0.893 119 K CB 0.734 33.237 32.500 0.004 0.000 1.025 119 K HN 0.511 nan 8.250 nan 0.000 0.500 120 A N 0.000 122.825 122.820 0.008 0.000 2.254 120 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 120 A CA 0.000 52.043 52.037 0.011 0.000 0.836 120 A CB 0.000 19.008 19.000 0.012 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486