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 3ofz_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 51.868 52.037 -0.281 0.000 0.836 1 A CB 0.000 18.887 19.000 -0.187 0.000 0.831 2 A N 1.220 124.119 122.820 0.131 0.000 2.437 2 A HA 0.520 4.840 4.320 0.000 0.000 0.303 2 A C 0.884 178.579 177.584 0.185 0.000 1.324 2 A CA 0.120 52.236 52.037 0.131 0.000 0.983 2 A CB -0.091 18.951 19.000 0.070 0.000 1.142 2 A HN 0.345 nan 8.150 nan 0.000 0.541 3 K N 1.749 122.234 120.400 0.142 0.000 2.211 3 K HA 0.080 4.400 4.320 0.000 0.000 0.203 3 K C 0.059 176.635 176.600 -0.040 0.000 1.050 3 K CA 1.054 57.349 56.287 0.013 0.000 0.945 3 K CB 0.018 32.506 32.500 -0.020 0.000 0.732 3 K HN 0.719 nan 8.250 nan 0.000 0.451 4 I N 1.219 121.789 120.570 -0.000 0.000 2.582 4 I HA 0.253 4.423 4.170 0.000 0.000 0.292 4 I C -0.727 175.396 176.117 0.010 0.000 1.066 4 I CA -0.995 60.302 61.300 -0.004 0.000 1.053 4 I CB 2.138 40.140 38.000 0.002 0.000 1.241 4 I HN 0.033 nan 8.210 nan 0.000 0.421 5 R N 3.355 123.860 120.500 0.008 0.000 2.817 5 R HA 0.659 4.999 4.340 0.000 0.000 0.268 5 R C 0.248 176.556 176.300 0.013 0.000 1.027 5 R CA -0.970 55.138 56.100 0.013 0.000 0.928 5 R CB 0.862 31.173 30.300 0.018 0.000 1.228 5 R HN 0.309 nan 8.270 nan 0.000 0.469 6 R N 0.921 121.429 120.500 0.013 0.000 2.904 6 R HA -0.205 4.135 4.340 0.000 0.000 0.646 6 R C -0.632 175.677 176.300 0.015 0.000 0.431 6 R CA 2.330 58.438 56.100 0.013 0.000 1.819 6 R CB -1.033 29.274 30.300 0.013 0.000 0.577 6 R HN 0.897 nan 8.270 nan 0.000 0.611 7 D N 1.474 121.884 120.400 0.016 0.000 2.451 7 D HA 0.173 4.813 4.640 0.000 0.000 0.254 7 D C -0.616 175.699 176.300 0.026 0.000 1.204 7 D CA 0.882 54.894 54.000 0.020 0.000 0.896 7 D CB 0.118 40.930 40.800 0.020 0.000 1.136 7 D HN 0.246 nan 8.370 nan 0.000 0.499 8 D N 1.145 121.564 120.400 0.032 0.000 2.219 8 D HA -0.011 4.629 4.640 0.000 0.000 0.191 8 D C -0.887 175.446 176.300 0.056 0.000 1.272 8 D CA -0.401 53.626 54.000 0.045 0.000 0.873 8 D CB 0.897 41.717 40.800 0.033 0.000 1.730 8 D HN 0.221 nan 8.370 nan 0.000 0.519 9 E N 2.042 122.291 120.200 0.082 0.000 2.366 9 E HA 0.378 4.728 4.350 0.000 0.000 0.266 9 E C -0.457 176.215 176.600 0.120 0.000 1.015 9 E CA -0.337 56.116 56.400 0.088 0.000 0.906 9 E CB 0.806 30.581 29.700 0.125 0.000 0.979 9 E HN 0.280 nan 8.360 nan 0.000 0.443 10 V N 3.285 123.237 119.914 0.064 0.000 3.040 10 V HA 0.617 4.737 4.120 0.000 0.000 0.312 10 V C -0.843 175.254 176.094 0.004 0.000 1.115 10 V CA -1.002 61.343 62.300 0.075 0.000 0.998 10 V CB 1.865 33.715 31.823 0.045 0.000 1.042 10 V HN 0.735 nan 8.190 nan 0.000 0.433 11 I N 3.318 123.906 120.570 0.030 0.000 2.404 11 I HA 0.582 4.752 4.170 0.000 0.000 0.293 11 I C -0.255 175.857 176.117 -0.009 0.000 0.992 11 I CA -0.852 60.422 61.300 -0.044 0.000 1.149 11 I CB 1.884 39.881 38.000 -0.006 0.000 1.315 11 I HN 0.699 nan 8.210 nan 0.000 0.446 12 V N 7.818 127.713 119.914 -0.032 0.000 2.843 12 V HA -0.005 4.115 4.120 0.000 0.000 0.305 12 V C 0.932 177.023 176.094 -0.005 0.000 1.065 12 V CA 0.344 62.634 62.300 -0.016 0.000 1.116 12 V CB 1.487 33.296 31.823 -0.023 0.000 0.968 12 V HN 0.760 nan 8.190 nan 0.000 0.487 13 L N 2.717 123.941 121.223 0.001 0.000 2.388 13 L HA 0.204 4.544 4.340 0.000 0.000 0.209 13 L C 0.792 177.663 176.870 0.001 0.000 1.061 13 L CA 0.608 55.452 54.840 0.005 0.000 0.834 13 L CB 0.475 42.539 42.059 0.009 0.000 1.029 13 L HN 0.867 nan 8.230 nan 0.000 0.473 14 T N -1.954 112.599 114.554 -0.002 0.000 2.921 14 T HA 0.675 5.025 4.350 0.000 0.000 0.297 14 T C -0.111 174.585 174.700 -0.006 0.000 1.013 14 T CA -0.347 61.751 62.100 -0.003 0.000 0.990 14 T CB 1.853 70.721 68.868 -0.001 0.000 1.023 14 T HN 0.327 nan 8.240 nan 0.000 0.447 15 G N 2.600 111.396 108.800 -0.006 0.000 3.307 15 G HA2 0.114 4.074 3.960 0.000 0.000 0.686 15 G HA3 0.114 4.074 3.960 0.000 0.000 0.686 15 G C 0.237 175.131 174.900 -0.010 0.000 0.983 15 G CA -0.046 45.050 45.100 -0.007 0.000 0.804 15 G HN 1.001 nan 8.290 nan 0.000 0.531 16 K N 0.310 120.704 120.400 -0.010 0.000 10.031 16 K HA -0.232 4.088 4.320 0.000 0.000 0.514 16 K C 0.834 177.425 176.600 -0.015 0.000 0.374 16 K CA 2.428 58.708 56.287 -0.012 0.000 1.951 16 K CB -1.312 31.180 32.500 -0.013 0.000 0.736 16 K HN 0.699 nan 8.250 nan 0.000 1.121 17 D N 1.854 122.244 120.400 -0.017 0.000 2.894 17 D HA 0.111 4.751 4.640 0.000 0.000 0.248 17 D C 1.258 177.544 176.300 -0.023 0.000 1.291 17 D CA -0.131 53.855 54.000 -0.022 0.000 0.840 17 D CB 0.482 41.267 40.800 -0.026 0.000 1.044 17 D HN 0.146 nan 8.370 nan 0.000 0.484 18 K N 0.662 121.051 120.400 -0.018 0.000 2.008 18 K HA -0.200 4.120 4.320 0.000 0.000 0.233 18 K C 1.432 178.021 176.600 -0.019 0.000 0.945 18 K CA 1.781 58.059 56.287 -0.015 0.000 1.024 18 K CB -0.814 31.679 32.500 -0.012 0.000 0.687 18 K HN 0.339 nan 8.250 nan 0.000 0.545 19 G N 1.417 110.202 108.800 -0.024 0.000 3.702 19 G HA2 0.115 4.075 3.960 0.000 0.000 0.288 19 G HA3 0.115 4.075 3.960 0.000 0.000 0.288 19 G C 0.137 174.998 174.900 -0.065 0.000 1.193 19 G CA -0.251 44.829 45.100 -0.032 0.000 0.952 19 G HN 0.160 nan 8.290 nan 0.000 0.544 20 K N 0.179 120.539 120.400 -0.066 0.000 2.156 20 K HA 0.549 4.869 4.320 0.000 0.000 0.242 20 K C 0.760 177.279 176.600 -0.134 0.000 1.033 20 K CA 0.308 56.541 56.287 -0.089 0.000 0.878 20 K CB 0.510 32.971 32.500 -0.066 0.000 1.057 20 K HN 0.198 nan 8.250 nan 0.000 0.505 21 R N -1.156 119.245 120.500 -0.164 0.000 2.922 21 R HA 0.774 5.114 4.340 0.000 0.000 0.256 21 R C -1.018 175.200 176.300 -0.136 0.000 1.138 21 R CA -0.802 55.169 56.100 -0.215 0.000 0.995 21 R CB 2.260 32.316 30.300 -0.406 0.000 1.226 21 R HN 0.742 nan 8.270 nan 0.000 0.481 22 G N 0.607 109.338 108.800 -0.115 0.000 2.352 22 G HA2 0.028 3.988 3.960 0.000 0.000 0.303 22 G HA3 0.028 3.988 3.960 0.000 0.000 0.303 22 G C -1.771 173.112 174.900 -0.030 0.000 1.593 22 G CA -1.001 44.061 45.100 -0.064 0.000 0.963 22 G HN 0.420 nan 8.290 nan 0.000 0.685 23 K N 0.526 120.917 120.400 -0.015 0.000 2.448 23 K HA 0.326 4.646 4.320 0.000 0.000 0.278 23 K C 0.279 176.879 176.600 0.000 0.000 1.009 23 K CA -0.365 55.923 56.287 0.001 0.000 0.995 23 K CB 0.729 33.232 32.500 0.004 0.000 0.917 23 K HN 0.288 nan 8.250 nan 0.000 0.481 24 V N 7.098 127.017 119.914 0.008 0.000 2.352 24 V HA -0.009 4.111 4.120 0.000 0.000 0.253 24 V C 1.295 177.392 176.094 0.005 0.000 1.083 24 V CA -0.118 62.185 62.300 0.006 0.000 0.993 24 V CB 0.595 32.425 31.823 0.011 0.000 1.111 24 V HN 0.782 nan 8.190 nan 0.000 0.490 25 K N 3.786 124.186 120.400 0.001 0.000 2.074 25 K HA -0.134 4.186 4.320 0.000 0.000 0.209 25 K C 0.687 177.288 176.600 0.003 0.000 1.048 25 K CA 1.542 57.830 56.287 0.001 0.000 0.926 25 K CB -0.256 32.243 32.500 -0.002 0.000 0.713 25 K HN 1.036 nan 8.250 nan 0.000 0.444 26 N N -3.540 115.161 118.700 0.002 0.000 3.452 26 N HA 0.118 4.858 4.740 0.000 0.000 0.231 26 N C -1.355 174.158 175.510 0.004 0.000 1.264 26 N CA -0.623 52.429 53.050 0.004 0.000 0.928 26 N CB 1.237 39.726 38.487 0.003 0.000 1.547 26 N HN -0.206 nan 8.380 nan 0.000 0.509 27 V N 0.904 120.821 119.914 0.006 0.000 3.109 27 V HA 0.784 4.904 4.120 0.000 0.000 0.317 27 V C -1.010 175.086 176.094 0.005 0.000 1.074 27 V CA -0.535 61.768 62.300 0.006 0.000 1.033 27 V CB 1.264 33.092 31.823 0.009 0.000 1.111 27 V HN 0.703 nan 8.190 nan 0.000 0.458 28 L N 2.766 123.992 121.223 0.005 0.000 2.472 28 L HA 0.413 4.753 4.340 0.000 0.000 0.260 28 L C 1.134 178.006 176.870 0.003 0.000 0.963 28 L CA -0.044 54.798 54.840 0.003 0.000 0.829 28 L CB 2.286 44.346 42.059 0.002 0.000 1.348 28 L HN 0.782 nan 8.230 nan 0.000 0.408 29 S N -0.557 115.144 115.700 0.003 0.000 2.381 29 S HA -0.250 4.220 4.470 0.000 0.000 0.230 29 S C 1.675 176.276 174.600 0.002 0.000 1.052 29 S CA 1.900 60.101 58.200 0.002 0.000 1.068 29 S CB -0.616 62.584 63.200 0.001 0.000 0.918 29 S HN 0.705 nan 8.310 nan 0.000 0.448 30 S N 1.350 117.051 115.700 0.001 0.000 2.441 30 S HA 0.134 4.604 4.470 0.000 0.000 0.242 30 S C 1.636 176.237 174.600 0.002 0.000 1.018 30 S CA 1.014 59.215 58.200 0.001 0.000 0.988 30 S CB -1.175 62.026 63.200 0.001 0.000 0.778 30 S HN 1.468 nan 8.310 nan 0.000 0.498 31 G N 0.662 109.463 108.800 0.003 0.000 2.142 31 G HA2 -0.232 3.728 3.960 0.000 0.000 0.225 31 G HA3 -0.232 3.728 3.960 0.000 0.000 0.225 31 G C -0.294 174.608 174.900 0.004 0.000 1.015 31 G CA 0.092 45.195 45.100 0.004 0.000 0.716 31 G HN 0.514 nan 8.290 nan 0.000 0.508 32 K N -0.755 119.646 120.400 0.003 0.000 2.385 32 K HA 0.802 5.122 4.320 0.000 0.000 0.248 32 K C 0.154 176.755 176.600 0.002 0.000 0.955 32 K CA -0.665 55.623 56.287 0.001 0.000 0.816 32 K CB 3.075 35.575 32.500 -0.000 0.000 1.250 32 K HN 0.525 nan 8.250 nan 0.000 0.434 33 V N -1.295 118.619 119.914 0.001 0.000 3.113 33 V HA 0.605 4.725 4.120 0.000 0.000 0.316 33 V C -0.490 175.603 176.094 -0.002 0.000 1.125 33 V CA -1.046 61.254 62.300 0.001 0.000 1.026 33 V CB 1.762 33.587 31.823 0.003 0.000 1.080 33 V HN 0.629 nan 8.190 nan 0.000 0.444 34 I N 1.853 122.422 120.570 -0.002 0.000 2.428 34 I HA 0.380 4.550 4.170 0.000 0.000 0.279 34 I C -0.756 175.358 176.117 -0.005 0.000 1.040 34 I CA -0.451 60.846 61.300 -0.005 0.000 1.171 34 I CB 1.523 39.520 38.000 -0.005 0.000 1.312 34 I HN 0.346 nan 8.210 nan 0.000 0.470 35 V N 6.291 126.200 119.914 -0.008 0.000 2.407 35 V HA 0.117 4.237 4.120 0.000 0.000 0.278 35 V C 0.545 176.630 176.094 -0.016 0.000 1.037 35 V CA -0.678 61.615 62.300 -0.011 0.000 0.900 35 V CB 1.658 33.472 31.823 -0.014 0.000 0.983 35 V HN 0.805 nan 8.190 nan 0.000 0.459 36 E N 4.006 124.197 120.200 -0.015 0.000 2.413 36 E HA 0.313 4.663 4.350 0.000 0.000 0.263 36 E C 0.997 177.583 176.600 -0.023 0.000 1.015 36 E CA 0.286 56.676 56.400 -0.017 0.000 0.916 36 E CB 0.434 30.125 29.700 -0.014 0.000 0.947 36 E HN 1.059 nan 8.360 nan 0.000 0.440 37 G N 3.390 112.177 108.800 -0.022 0.000 2.203 37 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 37 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 37 G C 0.311 175.194 174.900 -0.027 0.000 1.012 37 G CA 0.521 45.606 45.100 -0.025 0.000 0.749 37 G HN 0.471 nan 8.290 nan 0.000 0.512 38 I N 0.050 120.605 120.570 -0.026 0.000 6.401 38 I HA 0.204 4.374 4.170 0.000 0.000 0.229 38 I C 1.316 177.419 176.117 -0.023 0.000 0.840 38 I CA -0.358 60.927 61.300 -0.026 0.000 1.828 38 I CB -1.171 36.814 38.000 -0.025 0.000 1.374 38 I HN 0.102 nan 8.210 nan 0.000 0.466 39 N N 2.232 120.920 118.700 -0.020 0.000 2.394 39 N HA 0.086 4.826 4.740 0.000 0.000 0.288 39 N C -0.757 174.741 175.510 -0.021 0.000 1.272 39 N CA 0.339 53.377 53.050 -0.019 0.000 1.004 39 N CB -0.573 37.904 38.487 -0.016 0.000 1.393 39 N HN 0.224 nan 8.380 nan 0.000 0.488 40 L N 2.681 123.890 121.223 -0.023 0.000 2.343 40 L HA 0.575 4.915 4.340 0.000 0.000 0.275 40 L C -0.107 176.744 176.870 -0.031 0.000 1.056 40 L CA -0.938 53.886 54.840 -0.026 0.000 0.804 40 L CB 1.232 43.276 42.059 -0.025 0.000 1.203 40 L HN 0.224 nan 8.230 nan 0.000 0.440 41 V N 0.182 120.073 119.914 -0.038 0.000 3.114 41 V HA 0.558 4.678 4.120 0.000 0.000 0.308 41 V C -1.173 174.881 176.094 -0.067 0.000 1.168 41 V CA -1.137 61.131 62.300 -0.052 0.000 1.015 41 V CB 2.116 33.907 31.823 -0.053 0.000 1.050 41 V HN 0.553 nan 8.190 nan 0.000 0.433 42 K N 1.975 122.315 120.400 -0.100 0.000 2.419 42 K HA 0.479 4.799 4.320 0.000 0.000 0.244 42 K C -0.276 176.183 176.600 -0.234 0.000 1.045 42 K CA -0.284 55.925 56.287 -0.130 0.000 1.004 42 K CB 1.020 33.452 32.500 -0.113 0.000 1.376 42 K HN 0.646 nan 8.250 nan 0.000 0.460 43 K N 0.852 121.149 120.400 -0.172 0.000 2.258 43 K HA 0.078 4.398 4.320 0.000 0.000 0.264 43 K C -0.145 176.332 176.600 -0.205 0.000 1.007 43 K CA -0.113 56.061 56.287 -0.189 0.000 0.941 43 K CB 0.424 32.878 32.500 -0.076 0.000 0.966 43 K HN 0.642 nan 8.250 nan 0.000 0.480 44 H N 1.312 120.381 119.070 -0.002 0.000 2.660 44 H HA 0.027 4.583 4.556 -0.000 0.000 0.310 44 H C -0.069 175.258 175.328 -0.001 0.000 1.080 44 H CA -0.222 55.825 56.048 -0.002 0.000 1.145 44 H CB 0.091 29.852 29.762 -0.001 0.000 1.432 44 H HN 0.468 nan 8.280 nan 0.000 0.542 45 Q N 2.514 122.355 119.800 0.069 0.000 3.834 45 Q HA -0.199 4.141 4.340 0.000 0.000 0.400 45 Q C -0.072 175.958 176.000 0.051 0.000 1.021 45 Q CA 0.609 56.438 55.803 0.044 0.000 1.277 45 Q CB 0.353 29.104 28.738 0.023 0.000 1.112 45 Q HN 0.437 nan 8.270 nan 0.000 0.497 46 K N 6.508 126.933 120.400 0.042 0.000 2.349 46 K HA 0.217 4.537 4.320 0.000 0.000 0.288 46 K C -2.029 174.583 176.600 0.021 0.000 1.058 46 K CA -1.497 54.809 56.287 0.032 0.000 0.953 46 K CB 0.589 33.105 32.500 0.026 0.000 0.997 46 K HN 0.463 nan 8.250 nan 0.000 0.477 47 P HA -0.071 nan 4.420 nan 0.000 0.269 47 P C -0.922 176.383 177.300 0.009 0.000 1.217 47 P CA -0.263 62.844 63.100 0.012 0.000 0.783 47 P CB 0.793 32.498 31.700 0.010 0.000 0.898 48 V N 3.177 123.096 119.914 0.007 0.000 2.610 48 V HA 0.219 4.339 4.120 0.000 0.000 0.298 48 V C -1.957 174.140 176.094 0.004 0.000 1.067 48 V CA -2.027 60.276 62.300 0.006 0.000 0.894 48 V CB 1.897 33.723 31.823 0.006 0.000 1.015 48 V HN 0.274 nan 8.190 nan 0.000 0.432 49 P HA -0.098 nan 4.420 nan 0.000 0.217 49 P C 0.572 177.874 177.300 0.003 0.000 1.148 49 P CA 1.745 64.847 63.100 0.003 0.000 0.834 49 P CB 0.133 31.835 31.700 0.002 0.000 0.783 50 A N 0.370 123.191 122.820 0.003 0.000 2.990 50 A HA 0.298 4.618 4.320 0.000 0.000 0.282 50 A C -0.075 177.511 177.584 0.003 0.000 1.688 50 A CA -0.247 51.791 52.037 0.002 0.000 1.391 50 A CB -1.574 17.427 19.000 0.002 0.000 1.112 50 A HN 0.142 nan 8.150 nan 0.000 0.588 51 L N 0.777 122.002 121.223 0.003 0.000 1.435 51 L HA -0.253 4.087 4.340 0.000 0.000 0.394 51 L C 0.508 177.380 176.870 0.003 0.000 1.004 51 L CA 0.531 55.373 54.840 0.003 0.000 1.225 51 L CB -0.801 41.259 42.059 0.002 0.000 0.571 51 L HN 1.027 nan 8.230 nan 0.000 0.324 52 N N 0.970 119.672 118.700 0.003 0.000 2.771 52 N HA -0.174 4.566 4.740 0.000 0.000 0.249 52 N C 0.718 176.231 175.510 0.005 0.000 1.069 52 N CA 0.812 53.865 53.050 0.004 0.000 0.688 52 N CB -0.210 38.280 38.487 0.004 0.000 0.928 52 N HN 0.768 nan 8.380 nan 0.000 0.551 53 Q N -1.154 118.649 119.800 0.005 0.000 2.222 53 Q HA 0.132 4.472 4.340 0.000 0.000 0.206 53 Q C -1.554 174.449 176.000 0.006 0.000 0.877 53 Q CA -0.302 55.504 55.803 0.005 0.000 0.958 53 Q CB 0.134 28.874 28.738 0.004 0.000 1.075 53 Q HN 0.443 nan 8.270 nan 0.000 0.483 54 P HA 0.041 nan 4.420 nan 0.000 0.214 54 P C 0.788 178.095 177.300 0.011 0.000 1.162 54 P CA 1.633 64.738 63.100 0.008 0.000 0.871 54 P CB 0.033 31.737 31.700 0.008 0.000 0.783 55 G N -0.662 108.146 108.800 0.013 0.000 2.698 55 G HA2 0.338 4.298 3.960 0.000 0.000 0.225 55 G HA3 0.338 4.298 3.960 0.000 0.000 0.225 55 G C -0.120 174.795 174.900 0.024 0.000 1.345 55 G CA -0.069 45.042 45.100 0.020 0.000 0.871 55 G HN 0.759 nan 8.290 nan 0.000 0.540 56 G N -1.958 106.865 108.800 0.038 0.000 2.357 56 G HA2 0.436 4.396 3.960 0.000 0.000 0.643 56 G HA3 0.436 4.396 3.960 0.000 0.000 0.643 56 G C -0.305 174.628 174.900 0.055 0.000 1.358 56 G CA -0.218 44.910 45.100 0.046 0.000 0.986 56 G HN 1.466 nan 8.290 nan 0.000 0.620 57 I N -0.051 120.554 120.570 0.059 0.000 2.648 57 I HA 0.340 4.510 4.170 0.000 0.000 0.284 57 I C 0.275 176.391 176.117 -0.003 0.000 1.153 57 I CA -0.066 61.252 61.300 0.030 0.000 1.426 57 I CB 1.125 39.146 38.000 0.035 0.000 1.381 57 I HN 0.273 nan 8.210 nan 0.000 0.571 58 V N 6.647 126.543 119.914 -0.031 0.000 2.462 58 V HA 0.150 4.270 4.120 0.000 0.000 0.288 58 V C -0.040 176.029 176.094 -0.041 0.000 1.020 58 V CA -0.638 61.645 62.300 -0.027 0.000 0.857 58 V CB 1.624 33.434 31.823 -0.022 0.000 1.013 58 V HN 0.691 nan 8.190 nan 0.000 0.431 59 E N 4.403 124.584 120.200 -0.032 0.000 1.941 59 E HA 0.397 4.747 4.350 0.000 0.000 0.275 59 E C -0.454 176.130 176.600 -0.027 0.000 1.113 59 E CA -0.326 56.053 56.400 -0.034 0.000 0.878 59 E CB 0.609 30.293 29.700 -0.027 0.000 1.070 59 E HN 0.446 nan 8.360 nan 0.000 0.399 60 K N 2.099 122.481 120.400 -0.030 0.000 2.346 60 K HA 0.279 4.599 4.320 0.000 0.000 0.238 60 K C -0.814 175.772 176.600 -0.024 0.000 1.039 60 K CA -0.733 55.540 56.287 -0.024 0.000 0.861 60 K CB 1.047 33.534 32.500 -0.021 0.000 1.278 60 K HN 0.308 nan 8.250 nan 0.000 0.460 61 E N 0.656 120.845 120.200 -0.019 0.000 2.343 61 E HA 0.509 4.859 4.350 0.000 0.000 0.269 61 E C -0.839 175.750 176.600 -0.017 0.000 1.047 61 E CA -0.727 55.662 56.400 -0.018 0.000 0.874 61 E CB 1.271 30.962 29.700 -0.015 0.000 1.033 61 E HN 0.498 nan 8.360 nan 0.000 0.409 62 A N 1.224 124.034 122.820 -0.017 0.000 2.398 62 A HA 0.594 4.914 4.320 0.000 0.000 0.301 62 A C -0.125 177.452 177.584 -0.012 0.000 1.041 62 A CA -0.375 51.653 52.037 -0.015 0.000 0.711 62 A CB 1.359 20.348 19.000 -0.018 0.000 1.240 62 A HN 0.722 nan 8.150 nan 0.000 0.420 63 A N 1.667 124.481 122.820 -0.009 0.000 2.653 63 A HA 0.351 4.671 4.320 0.000 0.000 0.227 63 A C 0.230 177.810 177.584 -0.007 0.000 1.066 63 A CA 1.060 53.093 52.037 -0.007 0.000 0.771 63 A CB -0.057 18.940 19.000 -0.005 0.000 0.980 63 A HN 1.754 nan 8.150 nan 0.000 0.507 64 I N 0.577 121.144 120.570 -0.005 0.000 2.685 64 I HA 0.120 4.290 4.170 0.000 0.000 0.289 64 I C -0.823 175.293 176.117 -0.002 0.000 1.292 64 I CA -0.644 60.653 61.300 -0.005 0.000 1.050 64 I CB 1.659 39.654 38.000 -0.007 0.000 1.301 64 I HN 0.730 nan 8.210 nan 0.000 0.425 65 Q N 5.357 125.156 119.800 -0.002 0.000 2.520 65 Q HA -0.049 4.291 4.340 0.000 0.000 0.320 65 Q C 1.093 177.094 176.000 0.001 0.000 1.104 65 Q CA 0.455 56.258 55.803 0.000 0.000 1.062 65 Q CB 0.913 29.651 28.738 0.000 0.000 1.005 65 Q HN 0.720 nan 8.270 nan 0.000 0.390 66 V N 3.558 123.473 119.914 0.003 0.000 2.546 66 V HA -0.261 3.859 4.120 0.000 0.000 0.254 66 V C 1.972 178.069 176.094 0.005 0.000 1.076 66 V CA 2.467 64.769 62.300 0.004 0.000 1.087 66 V CB -0.222 31.604 31.823 0.006 0.000 0.674 66 V HN 0.890 nan 8.190 nan 0.000 0.470 67 S N 0.348 116.050 115.700 0.004 0.000 2.595 67 S HA -0.054 4.416 4.470 0.000 0.000 0.235 67 S C 1.052 175.655 174.600 0.004 0.000 0.974 67 S CA 1.112 59.315 58.200 0.004 0.000 0.942 67 S CB -0.662 62.541 63.200 0.004 0.000 0.766 67 S HN 0.753 nan 8.310 nan 0.000 0.536 68 N N 1.099 119.802 118.700 0.003 0.000 2.338 68 N HA 0.261 5.001 4.740 0.000 0.000 0.251 68 N C -0.643 174.869 175.510 0.004 0.000 1.199 68 N CA 0.210 53.262 53.050 0.003 0.000 0.879 68 N CB 1.426 39.913 38.487 0.000 0.000 1.159 68 N HN 0.467 nan 8.380 nan 0.000 0.514 69 V N -3.343 116.576 119.914 0.008 0.000 3.087 69 V HA 1.001 5.121 4.120 0.000 0.000 0.306 69 V C -1.004 175.103 176.094 0.022 0.000 1.187 69 V CA -1.271 61.037 62.300 0.014 0.000 0.999 69 V CB 1.627 33.457 31.823 0.011 0.000 1.049 69 V HN -0.000 nan 8.190 nan 0.000 0.431 70 A N 3.057 125.901 122.820 0.040 0.000 2.423 70 A HA 0.936 5.256 4.320 0.000 0.000 0.304 70 A C -0.103 177.535 177.584 0.089 0.000 1.104 70 A CA -0.946 51.120 52.037 0.049 0.000 0.757 70 A CB 1.379 20.406 19.000 0.045 0.000 1.313 70 A HN 1.746 nan 8.150 nan 0.000 0.423 71 I N -1.438 119.191 120.570 0.100 0.000 2.948 71 I HA 0.268 4.438 4.170 0.000 0.000 0.290 71 I C -0.317 175.933 176.117 0.221 0.000 1.226 71 I CA 0.079 61.479 61.300 0.167 0.000 1.413 71 I CB 0.139 38.260 38.000 0.201 0.000 1.352 71 I HN 0.498 nan 8.210 nan 0.000 0.597 72 F N 4.098 124.080 119.950 0.054 0.000 2.411 72 F HA 0.328 4.855 4.527 0.000 0.000 0.352 72 F C 0.973 176.705 175.800 -0.112 0.000 1.123 72 F CA -0.918 57.067 58.000 -0.024 0.000 1.044 72 F CB 1.020 40.008 39.000 -0.019 0.000 1.135 72 F HN 0.599 nan 8.300 nan 0.000 0.461 73 N N 4.398 122.608 118.700 -0.817 0.000 2.244 73 N HA -0.073 4.667 4.740 0.000 0.000 0.183 73 N C 1.586 176.579 175.510 -0.861 0.000 1.016 73 N CA 1.876 54.303 53.050 -1.038 0.000 0.866 73 N CB 0.071 38.009 38.487 -0.914 0.000 0.980 73 N HN 0.895 nan 8.380 nan 0.000 0.430 74 A N -1.565 120.558 122.820 -1.161 0.000 4.414 74 A HA -0.324 3.996 4.320 0.000 0.000 0.259 74 A C 1.761 179.145 177.584 -0.333 0.000 0.774 74 A CA 2.090 53.771 52.037 -0.593 0.000 1.184 74 A CB -2.461 16.462 19.000 -0.128 0.000 1.070 74 A HN 0.583 nan 8.150 nan 0.000 0.747 75 A N -1.701 120.893 122.820 -0.377 0.000 1.924 75 A HA 0.319 4.639 4.320 0.000 0.000 0.211 75 A C 2.220 179.660 177.584 -0.239 0.000 1.198 75 A CA 2.214 54.109 52.037 -0.237 0.000 0.657 75 A CB -0.675 18.201 19.000 -0.207 0.000 0.852 75 A HN 1.705 nan 8.150 nan 0.000 0.454 76 T N -4.573 109.779 114.554 -0.336 0.000 3.044 76 T HA 0.379 4.729 4.350 0.000 0.000 0.255 76 T C 1.349 175.888 174.700 -0.268 0.000 1.073 76 T CA 1.271 63.214 62.100 -0.262 0.000 1.125 76 T CB -0.055 68.654 68.868 -0.265 0.000 0.908 76 T HN 1.748 nan 8.240 nan 0.000 0.480 77 G N 1.113 109.632 108.800 -0.467 0.000 2.212 77 G HA2 -0.179 3.781 3.960 0.000 0.000 0.255 77 G HA3 -0.179 3.781 3.960 0.000 0.000 0.255 77 G C -0.230 174.540 174.900 -0.217 0.000 1.062 77 G CA 0.406 45.259 45.100 -0.412 0.000 0.815 77 G HN 0.889 nan 8.290 nan 0.000 0.497 78 K N -1.336 118.836 120.400 -0.380 0.000 2.672 78 K HA 0.706 5.026 4.320 0.000 0.000 0.295 78 K C 0.572 177.128 176.600 -0.073 0.000 1.042 78 K CA -0.315 55.948 56.287 -0.040 0.000 0.869 78 K CB 0.535 33.045 32.500 0.016 0.000 1.541 78 K HN 1.288 nan 8.250 nan 0.000 0.396 79 A N 0.858 123.716 122.820 0.062 0.000 2.583 79 A HA 0.021 4.341 4.320 0.000 0.000 0.231 79 A C -0.001 177.578 177.584 -0.009 0.000 1.065 79 A CA 1.185 53.251 52.037 0.049 0.000 0.760 79 A CB -0.004 19.029 19.000 0.055 0.000 1.001 79 A HN 0.794 nan 8.150 nan 0.000 0.509 80 D N -0.589 119.821 120.400 0.016 0.000 2.135 80 D HA 0.137 4.777 4.640 0.000 0.000 0.318 80 D C -0.270 176.045 176.300 0.025 0.000 1.109 80 D CA 0.556 54.569 54.000 0.022 0.000 0.952 80 D CB 0.267 41.097 40.800 0.049 0.000 1.816 80 D HN 0.716 nan 8.370 nan 0.000 0.528 81 R N -0.599 119.908 120.500 0.011 0.000 1.324 81 R HA -0.108 4.232 4.340 0.000 0.000 0.434 81 R C 0.125 176.317 176.300 -0.180 0.000 1.325 81 R CA 0.119 56.179 56.100 -0.067 0.000 1.172 81 R CB -1.125 29.138 30.300 -0.061 0.000 3.276 81 R HN -0.002 nan 8.270 nan 0.000 0.517 82 V N 1.132 120.859 119.914 -0.311 0.000 2.490 82 V HA 0.182 4.302 4.120 0.000 0.000 0.238 82 V C 1.289 176.782 176.094 -1.001 0.000 1.056 82 V CA 1.817 63.775 62.300 -0.569 0.000 1.075 82 V CB -0.308 31.188 31.823 -0.545 0.000 0.746 82 V HN 1.217 nan 8.190 nan 0.000 0.479 83 G N -0.137 108.130 108.800 -0.889 0.000 3.044 83 G HA2 -0.239 3.721 3.960 0.000 0.000 0.648 83 G HA3 -0.239 3.721 3.960 0.000 0.000 0.648 83 G C -0.759 173.477 174.900 -1.107 0.000 1.620 83 G CA 0.129 44.627 45.100 -1.003 0.000 1.109 83 G HN 0.263 nan 8.290 nan 0.000 0.587 84 F N 0.138 120.030 119.950 -0.098 0.000 2.654 84 F HA 0.878 5.405 4.527 0.000 0.000 0.334 84 F C 0.727 176.683 175.800 0.260 0.000 1.078 84 F CA -0.107 57.942 58.000 0.082 0.000 0.986 84 F CB 1.821 40.830 39.000 0.014 0.000 1.362 84 F HN 1.078 nan 8.300 nan 0.000 0.498 85 R N 0.489 121.234 120.500 0.409 0.000 1.041 85 R HA -0.189 4.151 4.340 0.000 0.000 0.426 85 R C -1.493 174.926 176.300 0.198 0.000 1.363 85 R CA 0.249 56.505 56.100 0.261 0.000 1.277 85 R CB -1.457 28.966 30.300 0.206 0.000 3.597 85 R HN 0.714 nan 8.270 nan 0.000 0.505 86 F N 1.899 121.898 119.950 0.081 0.000 2.414 86 F HA 0.269 4.796 4.527 -0.000 0.000 0.215 86 F C 1.583 177.384 175.800 0.003 0.000 1.071 86 F CA 0.708 58.719 58.000 0.018 0.000 1.042 86 F CB 0.263 39.275 39.000 0.020 0.000 1.308 86 F HN 0.797 nan 8.300 nan 0.000 0.639 87 E N -1.743 118.599 120.200 0.236 0.000 1.898 87 E HA 0.048 4.398 4.350 0.000 0.000 0.203 87 E C 0.225 176.830 176.600 0.009 0.000 1.004 87 E CA 0.130 56.567 56.400 0.062 0.000 1.292 87 E CB -0.484 29.205 29.700 -0.018 0.000 3.886 87 E HN 0.208 nan 8.360 nan 0.000 0.918 88 D N 1.008 121.400 120.400 -0.014 0.000 1.509 88 D HA 0.156 4.796 4.640 0.000 0.000 0.326 88 D C 1.512 177.819 176.300 0.012 0.000 1.143 88 D CA 2.174 56.158 54.000 -0.027 0.000 0.938 88 D CB -0.255 40.521 40.800 -0.040 0.000 1.641 88 D HN 0.204 nan 8.370 nan 0.000 0.550 89 G N -1.428 107.386 108.800 0.023 0.000 3.104 89 G HA2 0.130 4.090 3.960 0.000 0.000 0.237 89 G HA3 0.130 4.090 3.960 0.000 0.000 0.237 89 G C 0.019 174.946 174.900 0.046 0.000 1.035 89 G CA -0.249 44.868 45.100 0.028 0.000 0.844 89 G HN 0.084 nan 8.290 nan 0.000 0.531 90 K N 0.650 121.091 120.400 0.069 0.000 2.098 90 K HA 0.385 4.705 4.320 0.000 0.000 0.258 90 K C 0.417 177.091 176.600 0.123 0.000 0.973 90 K CA -0.694 55.645 56.287 0.087 0.000 0.898 90 K CB 2.658 35.215 32.500 0.096 0.000 1.057 90 K HN 0.013 nan 8.250 nan 0.000 0.447 91 K N 0.482 120.950 120.400 0.114 0.000 1.975 91 K HA -0.021 4.299 4.320 0.000 0.000 0.210 91 K C -0.339 176.382 176.600 0.202 0.000 1.041 91 K CA 0.765 57.138 56.287 0.142 0.000 0.942 91 K CB 0.108 32.671 32.500 0.104 0.000 0.729 91 K HN 0.339 nan 8.250 nan 0.000 0.439 92 V N 0.429 120.450 119.914 0.179 0.000 3.417 92 V HA -0.218 3.902 4.120 0.000 0.000 0.490 92 V C -0.524 175.602 176.094 0.054 0.000 0.682 92 V CA 0.313 62.673 62.300 0.099 0.000 2.037 92 V CB -0.427 31.432 31.823 0.060 0.000 2.479 92 V HN 0.494 nan 8.190 nan 0.000 0.504 93 R N 2.315 122.737 120.500 -0.129 0.000 2.705 93 R HA 0.963 5.303 4.340 0.000 0.000 0.246 93 R C -0.760 175.348 176.300 -0.321 0.000 1.142 93 R CA -0.160 55.717 56.100 -0.371 0.000 1.114 93 R CB 1.633 31.661 30.300 -0.452 0.000 1.256 93 R HN 0.973 nan 8.270 nan 0.000 0.536 94 F N -1.429 118.190 119.950 -0.552 0.000 2.656 94 F HA 0.336 4.863 4.527 0.000 0.000 0.326 94 F C -1.582 173.963 175.800 -0.426 0.000 1.109 94 F CA -1.512 56.166 58.000 -0.536 0.000 1.086 94 F CB -0.067 38.691 39.000 -0.403 0.000 1.324 94 F HN 0.293 nan 8.300 nan 0.000 0.511 95 F N 4.092 124.021 119.950 -0.035 0.000 2.629 95 F HA 0.196 4.723 4.527 0.000 0.000 0.369 95 F C 1.334 177.174 175.800 0.068 0.000 1.125 95 F CA -0.107 57.851 58.000 -0.071 0.000 1.330 95 F CB 0.284 39.260 39.000 -0.040 0.000 1.071 95 F HN 0.427 nan 8.300 nan 0.000 0.595 96 K N 0.936 121.417 120.400 0.134 0.000 2.774 96 K HA 0.044 4.364 4.320 0.000 0.000 0.297 96 K C 0.879 177.582 176.600 0.173 0.000 1.044 96 K CA 0.522 56.917 56.287 0.179 0.000 1.011 96 K CB -0.540 31.998 32.500 0.062 0.000 1.214 96 K HN 0.749 nan 8.250 nan 0.000 0.477 97 S N 1.240 117.005 115.700 0.107 0.000 3.348 97 S HA -0.262 4.208 4.470 0.000 0.000 0.366 97 S C 0.293 174.928 174.600 0.059 0.000 0.953 97 S CA 1.394 59.630 58.200 0.059 0.000 1.255 97 S CB -1.885 61.327 63.200 0.019 0.000 0.906 97 S HN 0.819 nan 8.310 nan 0.000 0.495 98 N N -2.831 115.921 118.700 0.087 0.000 2.463 98 N HA -0.154 4.586 4.740 0.000 0.000 0.294 98 N C 0.361 175.917 175.510 0.076 0.000 1.653 98 N CA 1.062 54.151 53.050 0.064 0.000 3.277 98 N CB -1.314 37.197 38.487 0.040 0.000 1.520 98 N HN 1.251 nan 8.380 nan 0.000 1.132 99 S N -0.100 115.682 115.700 0.138 0.000 3.382 99 S HA -0.251 4.219 4.470 0.000 0.000 0.293 99 S C 0.741 175.336 174.600 -0.008 0.000 1.262 99 S CA 1.529 59.735 58.200 0.011 0.000 0.969 99 S CB -1.663 61.450 63.200 -0.145 0.000 1.136 99 S HN 0.695 nan 8.310 nan 0.000 0.635 100 E N 0.370 120.660 120.200 0.149 0.000 2.204 100 E HA -0.046 4.304 4.350 0.000 0.000 0.195 100 E C 0.245 176.863 176.600 0.030 0.000 0.990 100 E CA 1.441 57.919 56.400 0.129 0.000 0.821 100 E CB 0.031 29.879 29.700 0.247 0.000 0.750 100 E HN 0.652 nan 8.360 nan 0.000 0.477 101 T N 0.106 114.624 114.554 -0.059 0.000 0.541 101 T HA -0.156 4.194 4.350 0.000 0.000 0.774 101 T C -0.492 174.055 174.700 -0.254 0.000 0.992 101 T CA 0.683 62.623 62.100 -0.267 0.000 4.077 101 T CB -0.550 68.032 68.868 -0.477 0.000 2.303 101 T HN 0.455 nan 8.240 nan 0.000 0.398 102 I N 0.000 120.369 120.570 -0.335 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.120 61.300 -0.300 0.000 1.566 102 I CB 0.000 37.624 38.000 -0.626 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494