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 1kx4_1_F DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 25 N HA 0.000 nan 4.740 nan 0.000 0.000 25 N C 0.000 175.518 175.510 0.014 0.000 0.000 25 N CA 0.000 53.056 53.050 0.011 0.000 0.000 25 N CB 0.000 38.494 38.487 0.012 0.000 0.000 26 I N 2.850 123.430 120.570 0.016 0.000 2.399 26 I HA -0.177 3.993 4.170 0.000 0.000 0.254 26 I C 1.606 177.735 176.117 0.021 0.000 1.146 26 I CA 1.788 63.101 61.300 0.021 0.000 1.412 26 I CB -0.374 37.640 38.000 0.023 0.000 1.076 26 I HN 0.165 nan 8.210 nan 0.000 0.432 27 Q N -0.301 119.508 119.800 0.015 0.000 2.472 27 Q HA 0.028 4.368 4.340 0.000 0.000 0.208 27 Q C 2.110 178.113 176.000 0.006 0.000 0.958 27 Q CA 0.883 56.692 55.803 0.011 0.000 0.932 27 Q CB -0.517 28.225 28.738 0.006 0.000 1.007 27 Q HN 0.554 nan 8.270 nan 0.000 0.508 28 G N 0.970 109.775 108.800 0.008 0.000 2.448 28 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 28 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 28 G C 0.851 175.754 174.900 0.006 0.000 1.127 28 G CA 0.050 45.153 45.100 0.005 0.000 0.766 28 G HN 0.227 nan 8.290 nan 0.000 0.552 29 I N 3.558 124.136 120.570 0.012 0.000 2.270 29 I HA 0.110 4.280 4.170 0.000 0.000 0.300 29 I C 1.187 177.313 176.117 0.015 0.000 1.186 29 I CA -0.563 60.746 61.300 0.017 0.000 1.431 29 I CB -1.316 36.700 38.000 0.025 0.000 1.485 29 I HN 0.021 nan 8.210 nan 0.000 0.650 30 T N 1.145 115.698 114.554 -0.002 0.000 2.855 30 T HA 0.063 4.413 4.350 0.000 0.000 0.314 30 T C 1.338 176.010 174.700 -0.046 0.000 1.077 30 T CA -0.374 61.708 62.100 -0.029 0.000 1.095 30 T CB 1.641 70.486 68.868 -0.039 0.000 0.987 30 T HN 0.607 nan 8.240 nan 0.000 0.546 31 K N 1.541 121.851 120.400 -0.149 0.000 2.020 31 K HA -0.093 4.227 4.320 0.000 0.000 0.212 31 K C -0.552 175.939 176.600 -0.181 0.000 1.050 31 K CA 1.519 57.593 56.287 -0.356 0.000 0.929 31 K CB -1.202 30.902 32.500 -0.659 0.000 0.714 31 K HN 0.552 nan 8.250 nan 0.000 0.443 32 P HA -0.154 nan 4.420 nan 0.000 0.218 32 P C 0.982 178.277 177.300 -0.007 0.000 1.148 32 P CA 1.808 64.875 63.100 -0.055 0.000 0.822 32 P CB -0.045 31.624 31.700 -0.052 0.000 0.784 33 A N 0.194 123.011 122.820 -0.005 0.000 1.898 33 A HA -0.116 4.204 4.320 0.000 0.000 0.216 33 A C 2.332 179.939 177.584 0.038 0.000 1.181 33 A CA 1.222 53.267 52.037 0.013 0.000 0.620 33 A CB -1.478 17.527 19.000 0.008 0.000 0.819 33 A HN 0.128 nan 8.150 nan 0.000 0.442 34 I N -1.276 119.339 120.570 0.076 0.000 2.493 34 I HA -0.184 3.986 4.170 0.000 0.000 0.254 34 I C 2.678 178.874 176.117 0.131 0.000 1.160 34 I CA 1.014 62.388 61.300 0.123 0.000 1.445 34 I CB -0.280 37.869 38.000 0.248 0.000 1.086 34 I HN 0.345 nan 8.210 nan 0.000 0.433 35 R N 1.142 121.730 120.500 0.146 0.000 2.062 35 R HA -0.103 4.237 4.340 0.000 0.000 0.231 35 R C 2.522 178.858 176.300 0.060 0.000 1.136 35 R CA 1.239 57.414 56.100 0.125 0.000 0.948 35 R CB -0.044 30.320 30.300 0.107 0.000 0.845 35 R HN 0.254 nan 8.270 nan 0.000 0.430 36 R N 0.387 120.911 120.500 0.040 0.000 2.096 36 R HA -0.176 4.164 4.340 0.000 0.000 0.240 36 R C 2.450 178.759 176.300 0.015 0.000 1.139 36 R CA 1.705 57.818 56.100 0.022 0.000 0.952 36 R CB -0.646 29.663 30.300 0.014 0.000 0.854 36 R HN 0.245 nan 8.270 nan 0.000 0.436 37 L N 0.347 121.579 121.223 0.015 0.000 1.990 37 L HA -0.221 4.119 4.340 0.000 0.000 0.213 37 L C 2.743 179.610 176.870 -0.004 0.000 1.072 37 L CA 1.559 56.400 54.840 0.000 0.000 0.755 37 L CB -0.644 41.412 42.059 -0.005 0.000 0.889 37 L HN 0.277 nan 8.230 nan 0.000 0.432 38 A N -0.697 122.127 122.820 0.005 0.000 2.019 38 A HA -0.154 4.166 4.320 0.000 0.000 0.219 38 A C 2.359 179.942 177.584 -0.001 0.000 1.164 38 A CA 1.129 53.163 52.037 -0.004 0.000 0.644 38 A CB -0.361 18.637 19.000 -0.004 0.000 0.805 38 A HN 0.256 nan 8.150 nan 0.000 0.449 39 R N -0.523 119.981 120.500 0.008 0.000 2.075 39 R HA -0.076 4.264 4.340 0.000 0.000 0.232 39 R C 2.291 178.591 176.300 0.000 0.000 1.126 39 R CA 1.521 57.625 56.100 0.006 0.000 0.963 39 R CB -0.640 29.666 30.300 0.011 0.000 0.858 39 R HN 0.654 nan 8.270 nan 0.000 0.435 40 R N 0.258 120.757 120.500 -0.001 0.000 2.127 40 R HA -0.091 4.249 4.340 0.000 0.000 0.238 40 R C 2.028 178.323 176.300 -0.009 0.000 1.134 40 R CA 1.670 57.768 56.100 -0.005 0.000 0.975 40 R CB -0.513 29.784 30.300 -0.006 0.000 0.865 40 R HN 0.299 nan 8.270 nan 0.000 0.447 41 G N -1.354 107.439 108.800 -0.012 0.000 2.679 41 G HA2 0.055 4.015 3.960 0.000 0.000 0.212 41 G HA3 0.055 4.015 3.960 0.000 0.000 0.212 41 G C 0.856 175.749 174.900 -0.013 0.000 1.137 41 G CA 0.479 45.570 45.100 -0.016 0.000 0.787 41 G HN 0.586 nan 8.290 nan 0.000 0.534 42 G N -1.351 107.444 108.800 -0.008 0.000 2.132 42 G HA2 -0.222 3.738 3.960 0.000 0.000 0.234 42 G HA3 -0.222 3.738 3.960 0.000 0.000 0.234 42 G C 0.193 175.089 174.900 -0.007 0.000 0.989 42 G CA 0.014 45.110 45.100 -0.006 0.000 0.676 42 G HN 0.670 nan 8.290 nan 0.000 0.522 43 V N 0.809 120.719 119.914 -0.008 0.000 2.555 43 V HA 0.369 4.489 4.120 0.000 0.000 0.286 43 V C 1.537 177.630 176.094 -0.002 0.000 1.044 43 V CA 1.118 63.412 62.300 -0.009 0.000 1.026 43 V CB 1.599 33.412 31.823 -0.015 0.000 0.981 43 V HN 0.446 nan 8.190 nan 0.000 0.480 44 K N 4.136 124.535 120.400 -0.002 0.000 2.313 44 K HA 0.233 4.553 4.320 0.000 0.000 0.197 44 K C 0.934 177.538 176.600 0.006 0.000 1.061 44 K CA 0.130 56.418 56.287 0.003 0.000 0.980 44 K CB 0.462 32.963 32.500 0.001 0.000 0.888 44 K HN 0.584 nan 8.250 nan 0.000 0.502 45 R N 0.914 121.414 120.500 0.001 0.000 2.575 45 R HA 0.433 4.773 4.340 0.000 0.000 0.293 45 R C -1.523 174.772 176.300 -0.009 0.000 0.983 45 R CA -0.469 55.633 56.100 0.003 0.000 0.887 45 R CB 1.392 31.692 30.300 0.000 0.000 1.184 45 R HN 0.062 nan 8.270 nan 0.000 0.445 46 I N 2.787 123.356 120.570 -0.003 0.000 2.410 46 I HA 0.182 4.352 4.170 0.000 0.000 0.286 46 I C 0.218 176.303 176.117 -0.053 0.000 1.009 46 I CA -0.665 60.608 61.300 -0.045 0.000 1.111 46 I CB 1.967 39.940 38.000 -0.046 0.000 1.262 46 I HN 0.583 nan 8.210 nan 0.000 0.443 47 S N 3.976 119.626 115.700 -0.084 0.000 2.566 47 S HA 0.088 4.558 4.470 0.000 0.000 0.280 47 S C 1.503 176.044 174.600 -0.098 0.000 1.343 47 S CA 0.338 58.499 58.200 -0.065 0.000 1.036 47 S CB 1.209 64.368 63.200 -0.068 0.000 0.866 47 S HN 0.847 nan 8.310 nan 0.000 0.526 48 G N 2.752 111.553 108.800 0.002 0.000 2.509 48 G HA2 -0.033 3.927 3.960 0.000 0.000 0.218 48 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 48 G C 1.050 175.976 174.900 0.042 0.000 1.124 48 G CA 0.428 45.587 45.100 0.099 0.000 0.776 48 G HN 0.707 nan 8.290 nan 0.000 0.547 49 L N 0.617 121.812 121.223 -0.047 0.000 2.591 49 L HA 0.215 4.555 4.340 0.000 0.000 0.228 49 L C 2.184 178.974 176.870 -0.134 0.000 1.133 49 L CA -0.392 54.421 54.840 -0.045 0.000 0.880 49 L CB 0.048 42.090 42.059 -0.028 0.000 1.033 49 L HN 0.074 nan 8.230 nan 0.000 0.450 50 I N -0.518 119.862 120.570 -0.316 0.000 2.226 50 I HA -0.285 3.885 4.170 0.000 0.000 0.245 50 I C 2.320 178.224 176.117 -0.355 0.000 1.100 50 I CA 1.831 62.907 61.300 -0.372 0.000 1.374 50 I CB -0.874 36.832 38.000 -0.489 0.000 1.057 50 I HN 0.278 nan 8.210 nan 0.000 0.413 51 Y N 1.015 121.312 120.300 -0.005 0.000 2.193 51 Y HA -0.221 4.329 4.550 0.000 0.000 0.285 51 Y C 2.618 178.516 175.900 -0.003 0.000 1.166 51 Y CA 1.020 59.117 58.100 -0.005 0.000 1.181 51 Y CB -0.479 37.979 38.460 -0.004 0.000 0.976 51 Y HN 0.156 nan 8.280 nan 0.000 0.520 52 E N 0.179 120.436 120.200 0.095 0.000 2.107 52 E HA -0.127 4.223 4.350 0.000 0.000 0.191 52 E C 2.013 178.627 176.600 0.024 0.000 0.982 52 E CA 0.653 57.090 56.400 0.061 0.000 0.809 52 E CB -0.052 29.677 29.700 0.049 0.000 0.756 52 E HN 0.528 nan 8.360 nan 0.000 0.459 53 E N 0.209 120.404 120.200 -0.009 0.000 2.031 53 E HA -0.103 4.247 4.350 0.000 0.000 0.193 53 E C 2.134 178.728 176.600 -0.010 0.000 0.994 53 E CA 1.204 57.594 56.400 -0.017 0.000 0.800 53 E CB -0.434 29.241 29.700 -0.042 0.000 0.752 53 E HN 0.208 nan 8.360 nan 0.000 0.447 54 T N 1.665 116.208 114.554 -0.019 0.000 2.720 54 T HA -0.155 4.195 4.350 0.000 0.000 0.268 54 T C 1.921 176.631 174.700 0.015 0.000 1.037 54 T CA 1.291 63.386 62.100 -0.009 0.000 1.144 54 T CB -0.164 68.699 68.868 -0.008 0.000 0.864 54 T HN 0.170 nan 8.240 nan 0.000 0.444 55 R N 0.554 121.074 120.500 0.033 0.000 2.081 55 R HA -0.035 4.305 4.340 0.000 0.000 0.235 55 R C 2.939 179.260 176.300 0.035 0.000 1.131 55 R CA 1.371 57.494 56.100 0.038 0.000 0.960 55 R CB -0.793 29.535 30.300 0.046 0.000 0.856 55 R HN 0.462 nan 8.270 nan 0.000 0.436 56 G N 0.480 109.297 108.800 0.029 0.000 2.408 56 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 56 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 56 G C 1.468 176.390 174.900 0.037 0.000 1.150 56 G CA 0.510 45.628 45.100 0.029 0.000 0.776 56 G HN 0.127 nan 8.290 nan 0.000 0.542 57 V N 0.507 120.440 119.914 0.032 0.000 2.453 57 V HA -0.068 4.052 4.120 0.000 0.000 0.247 57 V C 2.618 178.758 176.094 0.076 0.000 1.048 57 V CA 1.439 63.766 62.300 0.044 0.000 1.049 57 V CB -0.161 31.672 31.823 0.018 0.000 0.672 57 V HN 0.352 nan 8.190 nan 0.000 0.457 58 L N 0.292 121.549 121.223 0.056 0.000 2.109 58 L HA -0.097 4.243 4.340 0.000 0.000 0.207 58 L C 2.348 179.298 176.870 0.134 0.000 1.086 58 L CA 2.012 56.899 54.840 0.079 0.000 0.760 58 L CB -0.753 41.326 42.059 0.033 0.000 0.910 58 L HN 0.201 nan 8.230 nan 0.000 0.437 59 K N -1.040 119.412 120.400 0.088 0.000 2.026 59 K HA -0.145 4.175 4.320 0.000 0.000 0.208 59 K C 1.925 178.572 176.600 0.080 0.000 1.048 59 K CA 1.829 58.161 56.287 0.074 0.000 0.929 59 K CB -0.127 32.401 32.500 0.048 0.000 0.713 59 K HN 0.281 nan 8.250 nan 0.000 0.439 60 V N 1.073 121.036 119.914 0.083 0.000 2.343 60 V HA -0.233 3.887 4.120 0.000 0.000 0.247 60 V C 1.981 178.124 176.094 0.080 0.000 1.051 60 V CA 1.838 64.178 62.300 0.066 0.000 1.036 60 V CB -0.546 31.314 31.823 0.062 0.000 0.654 60 V HN 0.330 nan 8.190 nan 0.000 0.451 61 F N 0.350 120.300 119.950 -0.001 0.000 2.051 61 F HA -0.202 4.325 4.527 0.000 0.000 0.296 61 F C 2.112 177.911 175.800 -0.001 0.000 1.122 61 F CA 1.867 59.866 58.000 -0.001 0.000 1.201 61 F CB -0.296 38.703 39.000 -0.003 0.000 0.978 61 F HN 0.008 nan 8.300 nan 0.000 0.472 62 L N 0.224 121.554 121.223 0.178 0.000 2.012 62 L HA -0.249 4.091 4.340 0.000 0.000 0.210 62 L C 2.450 179.294 176.870 -0.044 0.000 1.073 62 L CA 1.853 56.728 54.840 0.059 0.000 0.748 62 L CB -0.831 41.297 42.059 0.116 0.000 0.891 62 L HN 0.237 nan 8.230 nan 0.000 0.431 63 E N -0.075 120.114 120.200 -0.019 0.000 2.070 63 E HA -0.241 4.109 4.350 0.000 0.000 0.197 63 E C 1.968 178.524 176.600 -0.073 0.000 1.004 63 E CA 1.481 57.861 56.400 -0.032 0.000 0.805 63 E CB -0.181 29.512 29.700 -0.013 0.000 0.744 63 E HN 0.500 nan 8.360 nan 0.000 0.451 64 N N 0.416 119.045 118.700 -0.118 0.000 2.058 64 N HA -0.128 4.612 4.740 0.000 0.000 0.191 64 N C 2.043 177.448 175.510 -0.175 0.000 1.037 64 N CA 0.990 53.952 53.050 -0.145 0.000 0.848 64 N CB -0.517 37.863 38.487 -0.178 0.000 1.021 64 N HN 0.008 nan 8.380 nan 0.000 0.422 65 V N 2.034 121.780 119.914 -0.281 0.000 2.261 65 V HA -0.166 3.954 4.120 0.000 0.000 0.246 65 V C 2.339 178.373 176.094 -0.100 0.000 1.047 65 V CA 1.268 63.431 62.300 -0.229 0.000 1.015 65 V CB -0.483 31.140 31.823 -0.333 0.000 0.642 65 V HN 0.208 nan 8.190 nan 0.000 0.446 66 I N -0.323 120.197 120.570 -0.083 0.000 2.264 66 I HA -0.275 3.895 4.170 0.000 0.000 0.248 66 I C 2.739 178.842 176.117 -0.023 0.000 1.111 66 I CA 1.729 63.010 61.300 -0.033 0.000 1.382 66 I CB -0.482 37.505 38.000 -0.022 0.000 1.060 66 I HN 0.255 nan 8.210 nan 0.000 0.418 67 R N 1.154 121.629 120.500 -0.041 0.000 2.080 67 R HA -0.228 4.112 4.340 0.000 0.000 0.236 67 R C 1.859 178.133 176.300 -0.043 0.000 1.137 67 R CA 2.421 58.497 56.100 -0.040 0.000 0.943 67 R CB -0.241 30.029 30.300 -0.050 0.000 0.846 67 R HN 0.267 nan 8.270 nan 0.000 0.431 68 D N 0.124 120.496 120.400 -0.046 0.000 2.117 68 D HA -0.103 4.537 4.640 0.000 0.000 0.197 68 D C 1.747 178.072 176.300 0.041 0.000 0.987 68 D CA 1.486 55.454 54.000 -0.052 0.000 0.829 68 D CB -0.308 40.488 40.800 -0.007 0.000 0.961 68 D HN 0.414 nan 8.370 nan 0.000 0.460 69 A N 0.447 123.333 122.820 0.110 0.000 1.883 69 A HA -0.159 4.161 4.320 0.000 0.000 0.217 69 A C 2.413 180.089 177.584 0.154 0.000 1.186 69 A CA 1.353 53.506 52.037 0.193 0.000 0.624 69 A CB -0.795 18.258 19.000 0.089 0.000 0.822 69 A HN 0.166 nan 8.150 nan 0.000 0.444 70 V N -0.248 119.704 119.914 0.064 0.000 2.759 70 V HA -0.173 3.947 4.120 0.000 0.000 0.256 70 V C 2.577 178.690 176.094 0.032 0.000 1.080 70 V CA 2.205 64.533 62.300 0.046 0.000 1.101 70 V CB -1.090 30.743 31.823 0.017 0.000 0.698 70 V HN 0.608 nan 8.190 nan 0.000 0.477 71 T N -0.988 113.551 114.554 -0.025 0.000 2.857 71 T HA -0.137 4.213 4.350 0.000 0.000 0.266 71 T C 1.717 176.381 174.700 -0.061 0.000 1.048 71 T CA 1.489 63.533 62.100 -0.093 0.000 1.139 71 T CB -0.286 68.448 68.868 -0.223 0.000 0.874 71 T HN 0.508 nan 8.240 nan 0.000 0.455 72 Y N 1.491 121.828 120.300 0.062 0.000 2.200 72 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 72 Y C 3.055 179.025 175.900 0.117 0.000 1.137 72 Y CA 1.066 59.222 58.100 0.094 0.000 1.163 72 Y CB -0.736 37.792 38.460 0.114 0.000 0.988 72 Y HN 0.136 nan 8.280 nan 0.000 0.518 73 T N -0.080 114.616 114.554 0.237 0.000 2.665 73 T HA -0.198 4.152 4.350 0.000 0.000 0.268 73 T C 1.641 176.409 174.700 0.114 0.000 1.035 73 T CA 1.692 63.882 62.100 0.150 0.000 1.151 73 T CB -0.212 68.715 68.868 0.099 0.000 0.862 73 T HN 0.356 nan 8.240 nan 0.000 0.438 74 E N 0.374 120.630 120.200 0.092 0.000 2.072 74 E HA -0.144 4.206 4.350 0.000 0.000 0.191 74 E C 2.104 178.743 176.600 0.064 0.000 0.985 74 E CA 0.774 57.209 56.400 0.058 0.000 0.801 74 E CB -0.464 29.257 29.700 0.036 0.000 0.750 74 E HN 0.595 nan 8.360 nan 0.000 0.452 75 H N 0.735 119.824 119.070 0.032 0.000 2.422 75 H HA -0.009 4.547 4.556 0.000 0.000 0.298 75 H C 1.298 176.656 175.328 0.051 0.000 1.098 75 H CA 1.447 57.515 56.048 0.033 0.000 1.315 75 H CB 0.228 30.011 29.762 0.035 0.000 1.382 75 H HN 0.070 nan 8.280 nan 0.000 0.523 76 A N 0.732 123.625 122.820 0.122 0.000 2.302 76 A HA 0.095 4.415 4.320 0.000 0.000 0.219 76 A C 0.976 178.567 177.584 0.012 0.000 1.243 76 A CA 0.134 52.219 52.037 0.080 0.000 0.856 76 A CB -0.236 18.850 19.000 0.145 0.000 0.893 76 A HN 0.459 nan 8.150 nan 0.000 0.491 77 K N -0.552 119.838 120.400 -0.018 0.000 3.035 77 K HA -0.200 4.120 4.320 0.000 0.000 0.262 77 K C -0.134 176.470 176.600 0.007 0.000 1.024 77 K CA 0.904 57.180 56.287 -0.018 0.000 0.748 77 K CB -1.154 31.322 32.500 -0.040 0.000 1.247 77 K HN 0.655 nan 8.250 nan 0.000 0.482 78 R N 0.008 120.524 120.500 0.026 0.000 2.782 78 R HA 0.362 4.702 4.340 0.000 0.000 0.258 78 R C 0.824 177.141 176.300 0.028 0.000 1.055 78 R CA -0.826 55.292 56.100 0.030 0.000 1.065 78 R CB 0.854 31.180 30.300 0.044 0.000 1.172 78 R HN 0.006 nan 8.270 nan 0.000 0.510 79 K N -0.060 120.354 120.400 0.023 0.000 2.402 79 K HA 0.161 4.481 4.320 0.000 0.000 0.204 79 K C -0.442 176.170 176.600 0.021 0.000 1.056 79 K CA 0.270 56.569 56.287 0.020 0.000 1.069 79 K CB 1.444 33.953 32.500 0.014 0.000 0.888 79 K HN 0.424 nan 8.250 nan 0.000 0.546 80 T N 1.621 116.190 114.554 0.025 0.000 2.758 80 T HA 0.237 4.587 4.350 0.000 0.000 0.285 80 T C -0.249 174.468 174.700 0.029 0.000 0.981 80 T CA -0.428 61.686 62.100 0.023 0.000 0.965 80 T CB 2.124 71.005 68.868 0.021 0.000 0.927 80 T HN -0.244 nan 8.240 nan 0.000 0.448 81 V N 5.446 125.375 119.914 0.025 0.000 2.439 81 V HA 0.247 4.367 4.120 0.000 0.000 0.271 81 V C 1.236 177.338 176.094 0.013 0.000 1.040 81 V CA -0.427 61.889 62.300 0.027 0.000 1.002 81 V CB 0.194 32.028 31.823 0.019 0.000 1.000 81 V HN 1.081 nan 8.190 nan 0.000 0.477 82 T N 2.657 117.220 114.554 0.014 0.000 2.881 82 T HA 0.578 4.928 4.350 0.000 0.000 0.278 82 T C 1.294 175.969 174.700 -0.043 0.000 0.982 82 T CA -0.049 62.047 62.100 -0.007 0.000 0.989 82 T CB 1.774 70.640 68.868 -0.003 0.000 1.058 82 T HN 0.617 nan 8.240 nan 0.000 0.529 83 A N 1.187 123.977 122.820 -0.050 0.000 1.930 83 A HA 0.023 4.343 4.320 0.000 0.000 0.217 83 A C 2.380 179.872 177.584 -0.153 0.000 1.175 83 A CA 1.101 53.088 52.037 -0.083 0.000 0.627 83 A CB -0.843 18.160 19.000 0.005 0.000 0.815 83 A HN 0.769 nan 8.150 nan 0.000 0.443 84 M N 0.128 119.610 119.600 -0.197 0.000 2.159 84 M HA -0.124 4.356 4.480 0.000 0.000 0.263 84 M C 1.405 177.381 176.300 -0.540 0.000 1.063 84 M CA 1.346 56.368 55.300 -0.464 0.000 1.110 84 M CB -1.537 30.809 32.600 -0.424 0.000 1.374 84 M HN 0.331 nan 8.290 nan 0.000 0.411 85 D N 0.109 120.386 120.400 -0.206 0.000 2.123 85 D HA -0.111 4.529 4.640 0.000 0.000 0.196 85 D C 2.254 178.530 176.300 -0.040 0.000 0.992 85 D CA 1.082 55.054 54.000 -0.046 0.000 0.833 85 D CB -0.170 40.674 40.800 0.074 0.000 0.954 85 D HN 0.156 nan 8.370 nan 0.000 0.455 86 V N 0.376 120.239 119.914 -0.084 0.000 2.358 86 V HA -0.169 3.951 4.120 0.000 0.000 0.246 86 V C 2.595 178.635 176.094 -0.090 0.000 1.047 86 V CA 0.885 63.143 62.300 -0.070 0.000 1.035 86 V CB -0.298 31.457 31.823 -0.114 0.000 0.658 86 V HN 0.059 nan 8.190 nan 0.000 0.452 87 V N -1.035 118.773 119.914 -0.177 0.000 2.427 87 V HA -0.271 3.849 4.120 0.000 0.000 0.248 87 V C 2.101 178.143 176.094 -0.087 0.000 1.051 87 V CA 1.984 64.195 62.300 -0.150 0.000 1.048 87 V CB -0.778 30.920 31.823 -0.208 0.000 0.666 87 V HN 0.575 nan 8.190 nan 0.000 0.456 88 Y N -0.004 120.211 120.300 -0.142 0.000 2.263 88 Y HA -0.123 4.427 4.550 0.000 0.000 0.292 88 Y C 2.558 178.418 175.900 -0.067 0.000 1.130 88 Y CA 0.646 58.601 58.100 -0.242 0.000 1.179 88 Y CB -0.275 37.757 38.460 -0.714 0.000 0.998 88 Y HN 0.249 nan 8.280 nan 0.000 0.532 89 A N 0.268 123.198 122.820 0.184 0.000 1.898 89 A HA -0.143 4.177 4.320 0.000 0.000 0.216 89 A C 2.095 179.736 177.584 0.095 0.000 1.181 89 A CA 1.214 53.391 52.037 0.232 0.000 0.620 89 A CB -0.975 18.132 19.000 0.179 0.000 0.819 89 A HN 0.469 nan 8.150 nan 0.000 0.442 90 L N -0.910 120.341 121.223 0.047 0.000 2.275 90 L HA -0.131 4.209 4.340 0.000 0.000 0.215 90 L C 2.543 179.444 176.870 0.051 0.000 1.119 90 L CA 1.528 56.384 54.840 0.027 0.000 0.790 90 L CB -0.248 41.826 42.059 0.025 0.000 0.919 90 L HN 0.431 nan 8.230 nan 0.000 0.443 91 K N -0.030 120.418 120.400 0.080 0.000 2.167 91 K HA -0.080 4.240 4.320 0.000 0.000 0.203 91 K C 2.267 178.913 176.600 0.076 0.000 1.052 91 K CA 0.615 56.953 56.287 0.086 0.000 0.956 91 K CB 0.168 32.742 32.500 0.123 0.000 0.735 91 K HN 0.163 nan 8.250 nan 0.000 0.451 92 R N 0.167 120.725 120.500 0.096 0.000 2.092 92 R HA -0.056 4.284 4.340 0.000 0.000 0.231 92 R C 1.662 177.986 176.300 0.039 0.000 1.119 92 R CA 1.036 57.184 56.100 0.080 0.000 0.970 92 R CB 0.074 30.445 30.300 0.117 0.000 0.864 92 R HN 0.250 nan 8.270 nan 0.000 0.440 93 Q N -0.444 119.370 119.800 0.024 0.000 2.415 93 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 93 Q C 0.711 176.721 176.000 0.017 0.000 0.946 93 Q CA 0.703 56.505 55.803 -0.002 0.000 0.951 93 Q CB 0.857 29.564 28.738 -0.052 0.000 1.026 93 Q HN 0.535 nan 8.270 nan 0.000 0.510 94 G N 2.066 110.882 108.800 0.027 0.000 2.198 94 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 94 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 94 G C 0.237 175.156 174.900 0.032 0.000 1.042 94 G CA 0.071 45.188 45.100 0.028 0.000 0.791 94 G HN 0.339 nan 8.290 nan 0.000 0.502 95 R N 0.176 120.699 120.500 0.039 0.000 2.772 95 R HA 0.194 4.534 4.340 0.000 0.000 0.358 95 R C 0.315 176.635 176.300 0.033 0.000 1.143 95 R CA -0.285 55.845 56.100 0.049 0.000 1.153 95 R CB 0.396 30.759 30.300 0.106 0.000 1.329 95 R HN 0.258 nan 8.270 nan 0.000 0.615 96 T N 2.091 116.652 114.554 0.012 0.000 2.777 96 T HA -0.087 4.263 4.350 0.000 0.000 0.273 96 T C -0.105 174.578 174.700 -0.029 0.000 1.016 96 T CA 0.771 62.875 62.100 0.007 0.000 1.156 96 T CB 0.188 69.046 68.868 -0.016 0.000 1.019 96 T HN 0.126 nan 8.240 nan 0.000 0.503 97 L N 5.402 126.657 121.223 0.054 0.000 2.341 97 L HA 0.561 4.901 4.340 0.000 0.000 0.278 97 L C -1.406 175.631 176.870 0.278 0.000 1.005 97 L CA -0.759 54.144 54.840 0.104 0.000 0.818 97 L CB 0.993 43.128 42.059 0.126 0.000 1.259 97 L HN 0.437 nan 8.230 nan 0.000 0.418 98 Y N 3.876 124.245 120.300 0.115 0.000 2.342 98 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 98 Y C 1.166 177.107 175.900 0.068 0.000 1.067 98 Y CA -0.947 57.199 58.100 0.077 0.000 1.128 98 Y CB 1.851 40.333 38.460 0.035 0.000 1.200 98 Y HN 0.766 nan 8.280 nan 0.000 0.464 99 G N 1.416 110.282 108.800 0.109 0.000 2.296 99 G HA2 -0.223 3.737 3.960 0.000 0.000 0.188 99 G HA3 -0.223 3.737 3.960 0.000 0.000 0.188 99 G C -0.014 174.557 174.900 -0.549 0.000 1.000 99 G CA -0.328 44.632 45.100 -0.233 0.000 0.672 99 G HN 0.455 nan 8.290 nan 0.000 0.483 100 F N 0.753 120.706 119.950 0.006 0.000 2.791 100 F HA 0.544 5.071 4.527 0.000 0.000 0.316 100 F C 1.550 177.316 175.800 -0.056 0.000 1.134 100 F CA 0.378 58.364 58.000 -0.024 0.000 1.222 100 F CB 1.518 40.503 39.000 -0.026 0.000 1.034 100 F HN 0.729 nan 8.300 nan 0.000 0.516 101 G N -0.324 108.509 108.800 0.056 0.000 2.273 101 G HA2 -0.052 3.908 3.960 0.000 0.000 0.162 101 G HA3 -0.052 3.908 3.960 0.000 0.000 0.162 101 G C 0.825 175.715 174.900 -0.016 0.000 1.006 101 G CA -0.447 44.652 45.100 -0.002 0.000 0.704 101 G HN 0.683 nan 8.290 nan 0.000 0.487 102 G N 0.000 108.813 108.800 0.021 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.128 45.100 0.046 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925