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 3ofr_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N 0.169 108.969 108.800 -0.000 0.000 2.520 7 G HA2 0.010 3.970 3.960 -0.000 0.000 0.264 7 G HA3 0.010 3.970 3.960 -0.000 0.000 0.264 7 G C 0.397 175.297 174.900 -0.000 0.000 1.140 7 G CA 0.220 45.320 45.100 -0.000 0.000 1.012 7 G HN 1.001 nan 8.290 nan 0.000 0.511 8 S N -1.193 114.507 115.700 -0.000 0.000 2.652 8 S HA 0.908 5.378 4.470 -0.000 0.000 0.267 8 S C 0.908 175.508 174.600 -0.000 0.000 1.201 8 S CA 1.260 59.460 58.200 -0.000 0.000 0.996 8 S CB 1.692 64.892 63.200 0.000 0.000 1.054 8 S HN 2.022 nan 8.310 nan 0.000 0.561 9 T N -0.150 114.404 114.554 -0.000 0.000 2.603 9 T HA -0.013 4.337 4.350 -0.000 0.000 0.132 9 T C -1.669 173.031 174.700 -0.001 0.000 2.682 9 T CA 0.023 62.122 62.100 -0.001 0.000 1.037 9 T CB -1.219 67.649 68.868 -0.001 0.000 2.579 9 T HN 0.946 nan 8.240 nan 0.000 0.244 10 R N 0.574 121.073 120.500 -0.001 0.000 1.150 10 R HA 0.021 4.361 4.340 -0.000 0.000 0.414 10 R C -0.942 175.357 176.300 -0.001 0.000 1.364 10 R CA 1.041 57.140 56.100 -0.002 0.000 1.412 10 R CB -0.769 29.530 30.300 -0.002 0.000 3.826 10 R HN 0.909 nan 8.270 nan 0.000 0.481 11 N N -0.825 117.874 118.700 -0.002 0.000 2.636 11 N HA 0.360 5.100 4.740 -0.000 0.000 0.261 11 N C -0.086 175.423 175.510 -0.003 0.000 1.195 11 N CA 0.317 53.366 53.050 -0.002 0.000 0.902 11 N CB 1.675 40.161 38.487 -0.001 0.000 1.627 11 N HN 0.553 nan 8.380 nan 0.000 0.491 12 G N 0.784 109.582 108.800 -0.003 0.000 2.335 12 G HA2 0.324 4.284 3.960 -0.000 0.000 0.285 12 G HA3 0.324 4.284 3.960 -0.000 0.000 0.285 12 G C -0.187 174.711 174.900 -0.004 0.000 1.448 12 G CA 0.306 45.404 45.100 -0.004 0.000 1.070 12 G HN 0.868 nan 8.290 nan 0.000 0.564 13 R N -2.175 118.322 120.500 -0.005 0.000 2.710 13 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 13 R C -0.138 176.159 176.300 -0.005 0.000 1.021 13 R CA 0.074 56.171 56.100 -0.004 0.000 0.889 13 R CB 0.745 31.042 30.300 -0.005 0.000 1.243 13 R HN 0.481 nan 8.270 nan 0.000 0.464 14 D N 0.682 121.080 120.400 -0.003 0.000 4.016 14 D HA -0.401 4.239 4.640 -0.000 0.000 0.232 14 D C 0.186 176.483 176.300 -0.004 0.000 0.707 14 D CA 3.676 57.674 54.000 -0.003 0.000 0.860 14 D CB -0.791 40.006 40.800 -0.004 0.000 0.390 14 D HN 0.752 nan 8.370 nan 0.000 0.314 15 S N -2.109 113.587 115.700 -0.006 0.000 1.895 15 S HA -0.254 4.216 4.470 -0.000 0.000 0.245 15 S C 0.609 175.206 174.600 -0.006 0.000 1.057 15 S CA 1.739 59.934 58.200 -0.008 0.000 1.369 15 S CB -0.831 62.365 63.200 -0.007 0.000 1.690 15 S HN 0.556 nan 8.310 nan 0.000 0.555 16 E N -0.587 119.611 120.200 -0.003 0.000 3.247 16 E HA -0.280 4.070 4.350 -0.000 0.000 0.424 16 E C 0.496 177.097 176.600 0.003 0.000 1.544 16 E CA 2.509 58.909 56.400 0.000 0.000 1.208 16 E CB -1.767 27.932 29.700 -0.002 0.000 1.473 16 E HN 2.309 nan 8.360 nan 0.000 0.472 17 A N 1.332 124.154 122.820 0.002 0.000 2.441 17 A HA 0.187 4.507 4.320 -0.000 0.000 0.686 17 A C 0.212 177.804 177.584 0.014 0.000 0.143 17 A CA 2.557 54.598 52.037 0.006 0.000 0.029 17 A CB -0.930 18.073 19.000 0.005 0.000 3.973 17 A HN 1.699 nan 8.150 nan 0.000 0.548 18 K N -1.535 118.878 120.400 0.021 0.000 10.595 18 K HA 0.094 4.414 4.320 -0.000 0.000 1.180 18 K C -0.407 176.222 176.600 0.047 0.000 1.272 18 K CA 1.195 57.502 56.287 0.033 0.000 0.728 18 K CB -0.763 31.754 32.500 0.029 0.000 1.370 18 K HN 1.977 nan 8.250 nan 0.000 0.441 19 R N 1.757 122.301 120.500 0.073 0.000 2.438 19 R HA 0.505 4.845 4.340 -0.000 0.000 0.287 19 R C 0.651 176.989 176.300 0.064 0.000 1.077 19 R CA -0.170 55.993 56.100 0.106 0.000 1.034 19 R CB 0.296 30.720 30.300 0.206 0.000 0.993 19 R HN 0.480 nan 8.270 nan 0.000 0.459 20 L N 0.981 122.220 121.223 0.026 0.000 2.515 20 L HA 0.324 4.664 4.340 -0.000 0.000 0.202 20 L C 1.335 178.134 176.870 -0.119 0.000 1.056 20 L CA 0.383 55.209 54.840 -0.024 0.000 0.847 20 L CB -0.201 41.838 42.059 -0.033 0.000 1.131 20 L HN 0.863 nan 8.230 nan 0.000 0.484 21 G N -0.244 108.434 108.800 -0.202 0.000 2.525 21 G HA2 0.504 4.464 3.960 -0.000 0.000 0.287 21 G HA3 0.504 4.464 3.960 -0.000 0.000 0.287 21 G C -1.089 173.756 174.900 -0.092 0.000 1.350 21 G CA 0.091 44.886 45.100 -0.508 0.000 1.039 21 G HN -0.025 nan 8.290 nan 0.000 0.513 22 V N -1.563 118.426 119.914 0.125 0.000 3.097 22 V HA 0.492 4.612 4.120 -0.000 0.000 0.263 22 V C -0.174 176.328 176.094 0.679 0.000 1.857 22 V CA 0.543 63.178 62.300 0.558 0.000 0.960 22 V CB 1.227 33.289 31.823 0.399 0.000 1.360 22 V HN 1.954 nan 8.190 nan 0.000 0.456 23 K N 2.328 123.038 120.400 0.517 0.000 2.413 23 K HA -0.240 4.080 4.320 -0.000 0.000 0.244 23 K C -0.075 176.731 176.600 0.343 0.000 1.515 23 K CA 1.586 58.074 56.287 0.336 0.000 0.820 23 K CB -0.894 31.703 32.500 0.163 0.000 0.792 23 K HN 2.190 nan 8.250 nan 0.000 0.941 24 R N 0.338 120.957 120.500 0.198 0.000 2.811 24 R HA 0.533 4.873 4.340 -0.000 0.000 0.265 24 R C -0.738 175.709 176.300 0.246 0.000 1.026 24 R CA 0.675 56.876 56.100 0.168 0.000 1.142 24 R CB 0.076 30.419 30.300 0.072 0.000 1.027 24 R HN 0.706 nan 8.270 nan 0.000 0.465 25 F N -0.449 119.536 119.950 0.057 0.000 2.643 25 F HA 0.278 4.805 4.527 -0.000 0.000 0.310 25 F C 0.179 176.003 175.800 0.040 0.000 1.017 25 F CA -0.347 57.684 58.000 0.053 0.000 1.019 25 F CB 1.252 40.295 39.000 0.072 0.000 1.269 25 F HN 0.770 nan 8.300 nan 0.000 0.513 26 G N 3.006 112.046 108.800 0.400 0.000 3.325 26 G HA2 0.382 4.342 3.960 -0.000 0.000 0.242 26 G HA3 0.382 4.342 3.960 -0.000 0.000 0.242 26 G C 0.772 175.780 174.900 0.180 0.000 1.120 26 G CA 0.085 45.317 45.100 0.221 0.000 1.778 26 G HN 1.124 nan 8.290 nan 0.000 0.610 27 G N 0.567 109.452 108.800 0.142 0.000 2.164 27 G HA2 0.124 4.084 3.960 -0.000 0.000 0.259 27 G HA3 0.124 4.084 3.960 -0.000 0.000 0.259 27 G C 0.545 175.470 174.900 0.041 0.000 0.894 27 G CA 0.027 45.143 45.100 0.025 0.000 0.961 27 G HN 0.526 nan 8.290 nan 0.000 0.369 28 E N 1.913 122.131 120.200 0.030 0.000 2.718 28 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 28 E C 2.093 178.713 176.600 0.033 0.000 1.434 28 E CA 0.268 56.688 56.400 0.034 0.000 1.106 28 E CB -0.013 29.704 29.700 0.029 0.000 1.029 28 E HN 0.242 nan 8.360 nan 0.000 0.631 29 S N -1.330 114.390 115.700 0.034 0.000 2.407 29 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 29 S C 0.717 175.351 174.600 0.056 0.000 1.036 29 S CA 1.355 59.578 58.200 0.039 0.000 1.013 29 S CB -0.152 63.070 63.200 0.036 0.000 0.820 29 S HN 0.404 nan 8.310 nan 0.000 0.476 30 V N 1.505 121.460 119.914 0.068 0.000 5.120 30 V HA 0.247 4.367 4.120 -0.000 0.000 0.571 30 V C -1.257 174.915 176.094 0.130 0.000 1.713 30 V CA -0.419 61.961 62.300 0.133 0.000 2.909 30 V CB -0.251 31.668 31.823 0.159 0.000 0.484 30 V HN 0.203 nan 8.190 nan 0.000 0.536 31 L N 1.805 123.077 121.223 0.082 0.000 2.399 31 L HA 0.661 5.001 4.340 -0.000 0.000 0.265 31 L C 1.508 178.419 176.870 0.068 0.000 1.089 31 L CA 0.178 55.041 54.840 0.038 0.000 0.802 31 L CB 1.440 43.489 42.059 -0.017 0.000 1.180 31 L HN 0.434 nan 8.230 nan 0.000 0.454 32 A N 1.381 124.218 122.820 0.027 0.000 2.281 32 A HA 0.190 4.510 4.320 -0.000 0.000 0.231 32 A C 1.188 178.785 177.584 0.022 0.000 1.317 32 A CA 0.158 52.221 52.037 0.043 0.000 0.959 32 A CB -1.217 17.777 19.000 -0.010 0.000 0.900 32 A HN 0.898 nan 8.150 nan 0.000 0.497 33 G N 0.361 109.154 108.800 -0.012 0.000 2.148 33 G HA2 0.336 4.296 3.960 -0.000 0.000 0.275 33 G HA3 0.336 4.296 3.960 -0.000 0.000 0.275 33 G C 0.326 175.208 174.900 -0.031 0.000 0.979 33 G CA 1.074 46.140 45.100 -0.057 0.000 1.154 33 G HN 1.605 nan 8.290 nan 0.000 0.377 34 S N 1.315 117.016 115.700 0.000 0.000 2.881 34 S HA -0.189 4.281 4.470 -0.000 0.000 0.852 34 S C 0.035 174.650 174.600 0.025 0.000 0.877 34 S CA 0.184 58.401 58.200 0.029 0.000 1.464 34 S CB -1.082 62.137 63.200 0.032 0.000 1.049 34 S HN 1.393 nan 8.310 nan 0.000 0.322 35 I N 6.197 126.781 120.570 0.024 0.000 3.376 35 I HA 0.333 4.503 4.170 -0.000 0.000 0.326 35 I C -0.152 175.974 176.117 0.016 0.000 1.538 35 I CA -0.456 60.853 61.300 0.016 0.000 0.989 35 I CB 0.125 38.126 38.000 0.003 0.000 1.413 35 I HN 0.669 nan 8.210 nan 0.000 0.547 36 I N 2.583 123.165 120.570 0.020 0.000 2.270 36 I HA 0.081 4.251 4.170 -0.000 0.000 0.300 36 I C 0.651 176.780 176.117 0.020 0.000 1.186 36 I CA -0.147 61.162 61.300 0.016 0.000 1.431 36 I CB -0.015 37.994 38.000 0.014 0.000 1.485 36 I HN -0.042 nan 8.210 nan 0.000 0.650 37 V N 6.181 126.113 119.914 0.029 0.000 3.681 37 V HA 0.087 4.207 4.120 -0.000 0.000 0.298 37 V C 1.134 177.275 176.094 0.078 0.000 1.097 37 V CA -0.481 61.855 62.300 0.061 0.000 1.125 37 V CB 0.077 31.904 31.823 0.005 0.000 1.140 37 V HN 0.845 nan 8.190 nan 0.000 0.476 38 R N 0.352 120.957 120.500 0.175 0.000 3.184 38 R HA -0.179 4.161 4.340 -0.000 0.000 0.257 38 R C 0.129 176.458 176.300 0.049 0.000 0.999 38 R CA 1.013 57.195 56.100 0.137 0.000 0.670 38 R CB -2.019 28.311 30.300 0.050 0.000 1.197 38 R HN 1.034 nan 8.270 nan 0.000 0.419 39 Q N -0.369 119.420 119.800 -0.018 0.000 1.574 39 Q HA 0.014 4.354 4.340 -0.000 0.000 0.144 39 Q C 0.013 175.689 176.000 -0.541 0.000 0.487 39 Q CA -0.308 55.361 55.803 -0.224 0.000 0.812 39 Q CB 0.238 28.892 28.738 -0.141 0.000 0.864 39 Q HN 0.155 nan 8.270 nan 0.000 0.188 40 R N 1.030 121.190 120.500 -0.567 0.000 3.363 40 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 40 R C 0.165 175.939 176.300 -0.876 0.000 0.966 40 R CA 1.605 57.336 56.100 -0.616 0.000 0.651 40 R CB -1.629 28.150 30.300 -0.869 0.000 1.041 40 R HN 0.688 nan 8.270 nan 0.000 0.478 41 G N -3.109 105.113 108.800 -0.963 0.000 4.120 41 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.195 41 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.195 41 G C 0.893 175.411 174.900 -0.637 0.000 1.420 41 G CA 0.460 44.960 45.100 -0.999 0.000 0.981 41 G HN 0.243 nan 8.290 nan 0.000 0.496 42 T N 1.493 115.852 114.554 -0.325 0.000 2.565 42 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 42 T C 0.717 175.322 174.700 -0.157 0.000 1.082 42 T CA 1.361 63.371 62.100 -0.150 0.000 1.173 42 T CB -0.187 68.635 68.868 -0.076 0.000 0.864 42 T HN 0.046 nan 8.240 nan 0.000 0.425 43 K N 0.435 120.700 120.400 -0.224 0.000 2.203 43 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 43 K C -1.301 175.052 176.600 -0.412 0.000 0.944 43 K CA -0.423 55.758 56.287 -0.176 0.000 0.829 43 K CB 1.479 33.954 32.500 -0.043 0.000 1.125 43 K HN 0.149 nan 8.250 nan 0.000 0.430 44 F N 2.857 122.591 119.950 -0.359 0.000 2.444 44 F HA 0.150 4.677 4.527 -0.000 0.000 0.342 44 F C 0.798 176.335 175.800 -0.439 0.000 1.121 44 F CA -0.826 56.803 58.000 -0.617 0.000 0.997 44 F CB 0.783 38.898 39.000 -1.476 0.000 1.130 44 F HN 0.455 nan 8.300 nan 0.000 0.454 45 H N 1.887 120.947 119.070 -0.017 0.000 3.199 45 H HA 0.153 4.709 4.556 -0.000 0.000 0.267 45 H C -0.231 175.202 175.328 0.175 0.000 0.848 45 H CA 0.212 56.278 56.048 0.031 0.000 1.426 45 H CB -0.680 29.100 29.762 0.029 0.000 1.350 45 H HN 0.738 nan 8.280 nan 0.000 0.527 46 A N 4.310 127.236 122.820 0.177 0.000 3.822 46 A HA 0.735 5.055 4.320 -0.000 0.000 0.181 46 A C 1.304 178.928 177.584 0.067 0.000 0.902 46 A CA -0.335 51.821 52.037 0.199 0.000 0.825 46 A CB -0.118 19.015 19.000 0.222 0.000 1.447 46 A HN 0.869 nan 8.150 nan 0.000 0.732 47 G N -0.658 108.155 108.800 0.022 0.000 1.880 47 G HA2 0.236 4.196 3.960 -0.000 0.000 1.006 47 G HA3 0.236 4.196 3.960 -0.000 0.000 1.006 47 G C 1.050 175.935 174.900 -0.025 0.000 1.140 47 G CA 0.877 45.971 45.100 -0.009 0.000 1.368 47 G HN 1.858 nan 8.290 nan 0.000 0.722 48 A N 0.303 123.105 122.820 -0.031 0.000 2.081 48 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 48 A C 0.924 178.461 177.584 -0.078 0.000 1.374 48 A CA 0.860 52.872 52.037 -0.041 0.000 1.203 48 A CB -1.226 17.758 19.000 -0.026 0.000 0.786 48 A HN 0.800 nan 8.150 nan 0.000 0.535 49 N N -1.225 117.413 118.700 -0.103 0.000 2.287 49 N HA 0.543 5.283 4.740 -0.000 0.000 0.289 49 N C -0.842 174.539 175.510 -0.215 0.000 1.066 49 N CA -0.320 52.611 53.050 -0.198 0.000 0.841 49 N CB 2.013 40.401 38.487 -0.165 0.000 1.599 49 N HN -0.101 nan 8.380 nan 0.000 0.476 50 V N 1.643 121.304 119.914 -0.423 0.000 6.500 50 V HA 0.318 4.438 4.120 -0.000 0.000 0.058 50 V C 1.639 177.393 176.094 -0.565 0.000 0.807 50 V CA 0.480 62.613 62.300 -0.278 0.000 0.989 50 V CB -0.871 30.898 31.823 -0.088 0.000 1.809 50 V HN 0.862 nan 8.190 nan 0.000 0.609 51 G N 0.340 108.903 108.800 -0.395 0.000 3.922 51 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.227 51 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.227 51 G C 1.290 176.267 174.900 0.129 0.000 1.833 51 G CA 1.600 46.708 45.100 0.014 0.000 1.954 51 G HN 2.304 nan 8.290 nan 0.000 0.832 52 C N 1.537 120.930 119.300 0.155 0.000 1.843 52 C HA 0.248 4.708 4.460 -0.000 0.000 0.217 52 C C 1.406 176.499 174.990 0.172 0.000 0.933 52 C CA 0.279 59.373 59.018 0.127 0.000 3.147 52 C CB -1.751 25.880 27.740 -0.182 0.000 1.806 52 C HN 2.289 nan 8.230 nan 0.000 0.258 53 G N 5.235 114.151 108.800 0.192 0.000 2.653 53 G HA2 0.457 4.417 3.960 -0.000 0.000 0.265 53 G HA3 0.457 4.417 3.960 -0.000 0.000 0.265 53 G C 0.659 175.538 174.900 -0.036 0.000 1.237 53 G CA -0.151 44.967 45.100 0.030 0.000 0.946 53 G HN 1.173 nan 8.290 nan 0.000 0.522 54 R N -0.415 120.036 120.500 -0.082 0.000 2.170 54 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 54 R C 0.595 176.739 176.300 -0.259 0.000 1.145 54 R CA 1.597 57.620 56.100 -0.129 0.000 0.984 54 R CB -0.271 29.966 30.300 -0.106 0.000 0.869 54 R HN 0.486 nan 8.270 nan 0.000 0.455 55 D N 0.385 120.650 120.400 -0.225 0.000 3.179 55 D HA 0.025 4.665 4.640 -0.000 0.000 0.267 55 D C -0.512 175.670 176.300 -0.195 0.000 1.348 55 D CA -0.724 53.091 54.000 -0.308 0.000 0.897 55 D CB -0.438 40.258 40.800 -0.174 0.000 1.062 55 D HN 0.209 nan 8.370 nan 0.000 0.494 56 H N -1.584 117.455 119.070 -0.050 0.000 2.731 56 H HA -0.171 4.385 4.556 -0.000 0.000 0.305 56 H C -0.456 174.848 175.328 -0.041 0.000 1.132 56 H CA 1.112 57.120 56.048 -0.067 0.000 1.148 56 H CB -2.564 27.146 29.762 -0.086 0.000 1.379 56 H HN 0.269 nan 8.280 nan 0.000 0.398 57 T N 2.350 116.954 114.554 0.083 0.000 2.771 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 57 T C 0.774 175.575 174.700 0.169 0.000 0.954 57 T CA -0.787 61.362 62.100 0.082 0.000 1.045 57 T CB 1.165 70.052 68.868 0.031 0.000 0.917 57 T HN 0.003 nan 8.240 nan 0.000 0.484 58 L N 5.712 127.008 121.223 0.121 0.000 2.290 58 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 58 L C -0.216 176.765 176.870 0.184 0.000 1.078 58 L CA -0.414 54.494 54.840 0.114 0.000 0.815 58 L CB -0.345 41.719 42.059 0.009 0.000 1.162 58 L HN 0.642 nan 8.230 nan 0.000 0.435 59 F N 1.065 120.996 119.950 -0.031 0.000 2.626 59 F HA 0.888 5.415 4.527 -0.000 0.000 0.311 59 F C -0.121 175.662 175.800 -0.028 0.000 1.088 59 F CA -1.576 56.402 58.000 -0.037 0.000 0.949 59 F CB 1.182 40.162 39.000 -0.033 0.000 1.322 59 F HN 0.477 nan 8.300 nan 0.000 0.461 60 A N 2.388 125.233 122.820 0.042 0.000 2.454 60 A HA 0.274 4.594 4.320 -0.000 0.000 0.260 60 A C 0.770 178.312 177.584 -0.070 0.000 1.106 60 A CA -0.435 51.573 52.037 -0.049 0.000 0.780 60 A CB 0.365 19.376 19.000 0.018 0.000 1.044 60 A HN 0.912 nan 8.150 nan 0.000 0.498 61 K N 0.633 120.934 120.400 -0.165 0.000 2.379 61 K HA 0.366 4.686 4.320 -0.000 0.000 0.194 61 K C 0.111 176.695 176.600 -0.027 0.000 1.031 61 K CA 0.991 57.199 56.287 -0.130 0.000 1.037 61 K CB 0.213 32.598 32.500 -0.192 0.000 0.824 61 K HN 0.905 nan 8.250 nan 0.000 0.516 62 A N 1.996 124.805 122.820 -0.019 0.000 2.583 62 A HA 0.231 4.551 4.320 -0.000 0.000 0.298 62 A C -1.875 175.712 177.584 0.006 0.000 1.055 62 A CA -1.115 50.923 52.037 0.002 0.000 0.714 62 A CB 0.754 19.752 19.000 -0.004 0.000 1.277 62 A HN 0.202 nan 8.150 nan 0.000 0.406 63 D N 0.909 121.319 120.400 0.017 0.000 2.399 63 D HA 0.598 5.238 4.640 -0.000 0.000 0.241 63 D C 0.651 176.965 176.300 0.023 0.000 1.133 63 D CA 0.745 54.759 54.000 0.023 0.000 0.890 63 D CB 1.180 41.998 40.800 0.029 0.000 1.201 63 D HN 1.439 nan 8.370 nan 0.000 0.432 64 G N -0.061 108.758 108.800 0.032 0.000 2.336 64 G HA2 0.269 4.229 3.960 -0.000 0.000 0.286 64 G HA3 0.269 4.229 3.960 -0.000 0.000 0.286 64 G C -1.448 173.486 174.900 0.058 0.000 1.269 64 G CA -1.100 44.022 45.100 0.037 0.000 0.873 64 G HN 0.470 nan 8.290 nan 0.000 0.494 65 K N 0.125 120.563 120.400 0.062 0.000 2.138 65 K HA 0.601 4.921 4.320 -0.000 0.000 0.263 65 K C 0.159 176.812 176.600 0.087 0.000 0.965 65 K CA -0.584 55.762 56.287 0.098 0.000 0.868 65 K CB 2.240 34.795 32.500 0.092 0.000 1.083 65 K HN 0.346 nan 8.250 nan 0.000 0.443 66 V N 3.270 123.261 119.914 0.128 0.000 2.843 66 V HA -0.046 4.074 4.120 -0.000 0.000 0.305 66 V C 1.113 177.270 176.094 0.104 0.000 1.065 66 V CA 0.344 62.688 62.300 0.075 0.000 1.116 66 V CB 1.047 32.947 31.823 0.129 0.000 0.968 66 V HN 0.809 nan 8.190 nan 0.000 0.487 67 K N 2.479 122.883 120.400 0.008 0.000 2.344 67 K HA 0.408 4.728 4.320 -0.000 0.000 0.229 67 K C -0.499 176.248 176.600 0.245 0.000 1.112 67 K CA -0.121 56.222 56.287 0.094 0.000 0.850 67 K CB 0.101 32.626 32.500 0.042 0.000 1.311 67 K HN 0.399 nan 8.250 nan 0.000 0.448 68 F N 0.953 120.951 119.950 0.080 0.000 2.137 68 F HA -0.205 4.322 4.527 -0.000 0.000 0.491 68 F C -0.083 175.767 175.800 0.082 0.000 1.255 68 F CA 0.811 58.865 58.000 0.089 0.000 1.583 68 F CB -0.906 38.139 39.000 0.075 0.000 2.521 68 F HN 0.359 nan 8.300 nan 0.000 0.727 69 E N 0.422 120.779 120.200 0.263 0.000 2.417 69 E HA 0.892 5.242 4.350 -0.000 0.000 0.200 69 E C -1.290 175.420 176.600 0.184 0.000 0.791 69 E CA -1.357 55.144 56.400 0.168 0.000 0.911 69 E CB 2.610 32.356 29.700 0.077 0.000 1.936 69 E HN 0.323 nan 8.360 nan 0.000 0.395 70 V N 1.426 121.407 119.914 0.110 0.000 2.770 70 V HA 0.205 4.325 4.120 -0.000 0.000 0.280 70 V C -1.496 174.621 176.094 0.038 0.000 1.189 70 V CA -0.589 61.790 62.300 0.132 0.000 0.932 70 V CB 1.128 33.021 31.823 0.117 0.000 1.065 70 V HN 0.510 nan 8.190 nan 0.000 0.462 71 K N 3.829 124.233 120.400 0.006 0.000 2.868 71 K HA 0.671 4.991 4.320 -0.000 0.000 0.304 71 K C 1.166 177.741 176.600 -0.042 0.000 1.007 71 K CA 0.136 56.351 56.287 -0.120 0.000 1.123 71 K CB 0.479 32.738 32.500 -0.401 0.000 1.408 71 K HN 0.729 nan 8.250 nan 0.000 0.522 72 G N 1.114 109.873 108.800 -0.068 0.000 3.519 72 G HA2 0.111 4.071 3.960 -0.000 0.000 0.269 72 G HA3 0.111 4.071 3.960 -0.000 0.000 0.269 72 G C -1.644 173.238 174.900 -0.031 0.000 1.028 72 G CA -0.230 44.844 45.100 -0.042 0.000 0.809 72 G HN 0.335 nan 8.290 nan 0.000 0.521 73 P HA 0.193 nan 4.420 nan 0.000 0.246 73 P C -0.193 177.099 177.300 -0.013 0.000 1.686 73 P CA -0.041 63.043 63.100 -0.027 0.000 0.867 73 P CB -0.258 31.412 31.700 -0.049 0.000 1.733 74 K N 1.580 121.978 120.400 -0.004 0.000 6.865 74 K HA -0.215 4.105 4.320 -0.000 0.000 0.761 74 K C 0.667 177.280 176.600 0.023 0.000 2.274 74 K CA 0.237 56.529 56.287 0.007 0.000 1.700 74 K CB -0.553 31.951 32.500 0.007 0.000 1.937 74 K HN 0.316 nan 8.250 nan 0.000 0.307 75 N N 1.926 120.645 118.700 0.032 0.000 1.109 75 N HA -0.321 4.419 4.740 -0.000 0.000 0.118 75 N C -0.809 174.754 175.510 0.090 0.000 0.684 75 N CA 2.530 55.615 53.050 0.058 0.000 0.843 75 N CB -0.214 38.309 38.487 0.060 0.000 1.169 75 N HN 0.898 nan 8.380 nan 0.000 0.616 76 R N -0.622 119.946 120.500 0.114 0.000 1.172 76 R HA -0.131 4.209 4.340 -0.000 0.000 0.424 76 R C 0.434 176.903 176.300 0.281 0.000 1.297 76 R CA 0.685 56.865 56.100 0.133 0.000 0.794 76 R CB -0.468 29.843 30.300 0.018 0.000 2.751 76 R HN 0.655 nan 8.270 nan 0.000 0.511 77 K N 2.795 123.347 120.400 0.254 0.000 1.975 77 K HA 0.156 4.476 4.320 -0.000 0.000 0.224 77 K C -0.118 176.736 176.600 0.423 0.000 1.038 77 K CA 2.319 58.774 56.287 0.280 0.000 1.009 77 K CB -0.167 32.458 32.500 0.210 0.000 0.750 77 K HN 0.453 nan 8.250 nan 0.000 0.445 78 F N -1.421 118.637 119.950 0.180 0.000 2.153 78 F HA -0.135 4.392 4.527 -0.000 0.000 0.517 78 F C -0.566 175.235 175.800 0.001 0.000 1.285 78 F CA -0.194 57.852 58.000 0.076 0.000 1.659 78 F CB -0.982 38.026 39.000 0.013 0.000 2.655 78 F HN 0.014 nan 8.300 nan 0.000 0.724 79 I N 3.448 124.048 120.570 0.049 0.000 2.441 79 I HA 0.712 4.882 4.170 -0.000 0.000 0.295 79 I C 0.077 176.147 176.117 -0.079 0.000 0.994 79 I CA -0.388 60.796 61.300 -0.194 0.000 1.144 79 I CB 2.070 39.820 38.000 -0.417 0.000 1.314 79 I HN 0.600 nan 8.210 nan 0.000 0.445 80 S N 5.679 121.323 115.700 -0.094 0.000 2.806 80 S HA 0.706 5.176 4.470 -0.000 0.000 0.306 80 S C -0.769 173.795 174.600 -0.061 0.000 1.167 80 S CA -0.855 57.315 58.200 -0.051 0.000 0.847 80 S CB 2.167 65.361 63.200 -0.009 0.000 1.216 80 S HN 0.442 nan 8.310 nan 0.000 0.532 81 I N 1.189 121.735 120.570 -0.039 0.000 2.476 81 I HA 0.327 4.497 4.170 -0.000 0.000 0.281 81 I C -0.546 175.568 176.117 -0.005 0.000 1.040 81 I CA -0.286 61.001 61.300 -0.022 0.000 1.094 81 I CB 1.694 39.676 38.000 -0.031 0.000 1.219 81 I HN 0.683 nan 8.210 nan 0.000 0.450 82 E N 4.221 124.428 120.200 0.011 0.000 2.349 82 E HA 0.524 4.873 4.350 -0.000 0.000 0.265 82 E C -0.002 176.610 176.600 0.019 0.000 1.064 82 E CA -0.612 55.796 56.400 0.015 0.000 0.886 82 E CB 1.403 31.117 29.700 0.023 0.000 1.036 82 E HN 0.648 nan 8.360 nan 0.000 0.413 83 A N 2.681 125.510 122.820 0.014 0.000 2.425 83 A HA 0.136 4.456 4.320 -0.000 0.000 0.249 83 A C 0.203 177.800 177.584 0.022 0.000 1.084 83 A CA -0.177 51.870 52.037 0.017 0.000 0.781 83 A CB 0.192 19.199 19.000 0.012 0.000 1.019 83 A HN 0.692 nan 8.150 nan 0.000 0.490 84 E N 0.000 120.215 120.200 0.025 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.416 56.400 0.027 0.000 0.976 84 E CB 0.000 29.722 29.700 0.036 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440