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 1occ_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 S N 0.870 116.575 115.700 0.009 0.000 2.632 2 S HA 0.802 5.272 4.470 0.000 0.000 0.267 2 S C 1.270 175.873 174.600 0.004 0.000 1.193 2 S CA 0.747 58.951 58.200 0.006 0.000 1.003 2 S CB 1.323 64.527 63.200 0.007 0.000 1.073 2 S HN 2.015 nan 8.310 nan 0.000 0.553 3 A N -0.121 122.700 122.820 0.001 0.000 1.933 3 A HA 0.818 5.138 4.320 0.000 0.000 0.198 3 A C 0.530 178.111 177.584 -0.005 0.000 1.617 3 A CA 0.929 52.965 52.037 -0.001 0.000 1.039 3 A CB -0.432 18.566 19.000 -0.003 0.000 1.066 3 A HN 1.878 nan 8.150 nan 0.000 0.484 4 A N -2.125 120.689 122.820 -0.009 0.000 2.431 4 A HA 0.513 4.833 4.320 0.000 0.000 0.276 4 A C -0.655 176.913 177.584 -0.027 0.000 1.011 4 A CA 0.336 52.363 52.037 -0.018 0.000 0.538 4 A CB -0.380 18.606 19.000 -0.023 0.000 1.591 4 A HN 0.377 nan 8.150 nan 0.000 0.728 5 K N -2.000 118.371 120.400 -0.048 0.000 1.617 5 K HA 0.393 4.713 4.320 0.000 0.000 0.274 5 K C 0.569 177.109 176.600 -0.101 0.000 0.689 5 K CA 0.225 56.478 56.287 -0.058 0.000 0.367 5 K CB -0.358 32.121 32.500 -0.036 0.000 2.461 5 K HN 1.942 nan 8.250 nan 0.000 0.857 6 G N 3.363 112.097 108.800 -0.110 0.000 2.428 6 G HA2 0.042 4.002 3.960 0.000 0.000 0.290 6 G HA3 0.042 4.002 3.960 0.000 0.000 0.290 6 G C -0.102 174.587 174.900 -0.352 0.000 0.996 6 G CA 0.381 45.385 45.100 -0.161 0.000 1.406 6 G HN 0.240 nan 8.290 nan 0.000 0.445 7 D N 1.393 121.615 120.400 -0.297 0.000 2.389 7 D HA 0.118 4.758 4.640 0.000 0.000 0.247 7 D C 0.151 176.232 176.300 -0.365 0.000 1.128 7 D CA 0.205 53.980 54.000 -0.375 0.000 0.884 7 D CB 0.768 41.459 40.800 -0.182 0.000 1.194 7 D HN 0.658 nan 8.370 nan 0.000 0.441 8 H N 0.546 119.539 119.070 -0.128 0.000 2.716 8 H HA 0.343 4.899 4.556 -0.000 0.000 0.230 8 H C 1.400 176.649 175.328 -0.132 0.000 1.401 8 H CA -0.525 55.429 56.048 -0.156 0.000 1.168 8 H CB 0.296 29.906 29.762 -0.253 0.000 1.935 8 H HN 0.455 nan 8.280 nan 0.000 0.538 9 G N 1.145 109.963 108.800 0.030 0.000 4.117 9 G HA2 -0.350 3.610 3.960 0.000 0.000 0.241 9 G HA3 -0.350 3.610 3.960 0.000 0.000 0.241 9 G C 0.962 175.878 174.900 0.026 0.000 1.036 9 G CA 1.092 46.204 45.100 0.020 0.000 0.675 9 G HN 0.860 nan 8.290 nan 0.000 0.789 10 G N -0.103 108.703 108.800 0.009 0.000 2.415 10 G HA2 0.523 4.483 3.960 0.000 0.000 0.317 10 G HA3 0.523 4.483 3.960 0.000 0.000 0.317 10 G C -0.086 174.782 174.900 -0.053 0.000 1.152 10 G CA 0.465 45.558 45.100 -0.011 0.000 0.956 10 G HN 0.712 nan 8.290 nan 0.000 0.458 11 T N 0.424 114.970 114.554 -0.014 0.000 2.756 11 T HA 0.743 5.093 4.350 0.000 0.000 0.290 11 T C 0.550 175.306 174.700 0.093 0.000 0.985 11 T CA -0.240 61.842 62.100 -0.031 0.000 0.955 11 T CB 1.826 70.717 68.868 0.038 0.000 0.930 11 T HN 0.647 nan 8.240 nan 0.000 0.451 12 G N 1.145 109.987 108.800 0.070 0.000 3.251 12 G HA2 0.656 4.616 3.960 0.000 0.000 0.248 12 G HA3 0.656 4.616 3.960 0.000 0.000 0.248 12 G C 0.908 175.935 174.900 0.213 0.000 1.320 12 G CA -0.436 44.740 45.100 0.127 0.000 0.982 12 G HN 0.854 nan 8.290 nan 0.000 0.575 13 A N -0.556 122.360 122.820 0.159 0.000 1.933 13 A HA -0.019 4.301 4.320 0.000 0.000 0.218 13 A C 2.244 179.918 177.584 0.150 0.000 1.175 13 A CA 2.070 54.213 52.037 0.177 0.000 0.628 13 A CB -0.471 18.591 19.000 0.104 0.000 0.814 13 A HN 0.596 nan 8.150 nan 0.000 0.444 14 R N -0.591 119.960 120.500 0.086 0.000 2.105 14 R HA -0.121 4.219 4.340 0.000 0.000 0.239 14 R C 2.008 178.326 176.300 0.030 0.000 1.135 14 R CA 2.219 58.360 56.100 0.069 0.000 0.967 14 R CB -0.682 29.638 30.300 0.034 0.000 0.861 14 R HN 0.446 nan 8.270 nan 0.000 0.442 15 T N -0.710 113.783 114.554 -0.101 0.000 2.777 15 T HA -0.124 4.226 4.350 0.000 0.000 0.266 15 T C 1.048 175.550 174.700 -0.329 0.000 1.040 15 T CA 1.523 63.401 62.100 -0.370 0.000 1.141 15 T CB -0.252 68.251 68.868 -0.607 0.000 0.868 15 T HN 0.440 nan 8.240 nan 0.000 0.444 16 W N 1.566 122.843 121.300 -0.039 0.000 2.467 16 W HA 0.127 4.787 4.660 -0.000 0.000 0.275 16 W C 2.611 179.117 176.519 -0.022 0.000 1.239 16 W CA -0.087 57.244 57.345 -0.023 0.000 1.266 16 W CB -0.074 29.364 29.460 -0.035 0.000 1.112 16 W HN 0.013 nan 8.180 nan 0.000 0.576 17 R N 0.226 120.831 120.500 0.174 0.000 2.148 17 R HA -0.138 4.202 4.340 0.000 0.000 0.223 17 R C 1.851 178.229 176.300 0.130 0.000 1.088 17 R CA 1.143 57.292 56.100 0.083 0.000 0.985 17 R CB -1.071 29.322 30.300 0.154 0.000 0.880 17 R HN 0.271 nan 8.270 nan 0.000 0.451 18 F N 1.416 121.365 119.950 -0.001 0.000 2.128 18 F HA -0.059 4.468 4.527 0.000 0.000 0.295 18 F C 2.009 177.796 175.800 -0.022 0.000 1.100 18 F CA 1.282 59.284 58.000 0.002 0.000 1.260 18 F CB -0.210 38.735 39.000 -0.092 0.000 1.009 18 F HN -0.076 nan 8.300 nan 0.000 0.476 19 L N -0.664 120.690 121.223 0.217 0.000 2.093 19 L HA -0.202 4.138 4.340 0.000 0.000 0.208 19 L C 2.298 179.184 176.870 0.028 0.000 1.085 19 L CA 1.601 56.504 54.840 0.105 0.000 0.755 19 L CB -1.308 40.737 42.059 -0.022 0.000 0.904 19 L HN 0.137 nan 8.230 nan 0.000 0.435 20 T N 0.006 114.538 114.554 -0.037 0.000 2.652 20 T HA -0.157 4.193 4.350 0.000 0.000 0.267 20 T C 1.506 176.087 174.700 -0.198 0.000 1.039 20 T CA 1.660 63.647 62.100 -0.187 0.000 1.153 20 T CB -0.271 68.338 68.868 -0.432 0.000 0.863 20 T HN 0.124 nan 8.240 nan 0.000 0.428 21 F N 0.625 120.559 119.950 -0.026 0.000 2.569 21 F HA 0.347 4.874 4.527 0.000 0.000 0.295 21 F C 2.433 178.157 175.800 -0.127 0.000 1.115 21 F CA -0.062 57.895 58.000 -0.071 0.000 1.450 21 F CB -0.521 38.429 39.000 -0.084 0.000 1.107 21 F HN 0.219 nan 8.300 nan 0.000 0.563 22 G N -1.325 107.459 108.800 -0.027 0.000 2.986 22 G HA2 0.207 4.167 3.960 0.000 0.000 0.213 22 G HA3 0.207 4.167 3.960 0.000 0.000 0.213 22 G C 1.042 175.915 174.900 -0.044 0.000 1.156 22 G CA 0.522 45.536 45.100 -0.144 0.000 0.763 22 G HN 0.271 nan 8.290 nan 0.000 0.547 23 L N -0.904 120.322 121.223 0.003 0.000 2.865 23 L HA 0.628 4.968 4.340 0.000 0.000 0.167 23 L C 2.615 179.502 176.870 0.027 0.000 1.135 23 L CA 1.248 56.103 54.840 0.026 0.000 0.895 23 L CB -0.709 41.380 42.059 0.050 0.000 1.643 23 L HN 0.001 nan 8.230 nan 0.000 0.518 24 A N 0.871 123.707 122.820 0.027 0.000 1.863 24 A HA -0.236 4.084 4.320 0.000 0.000 0.218 24 A C 2.165 179.761 177.584 0.019 0.000 1.233 24 A CA 2.783 54.833 52.037 0.022 0.000 0.655 24 A CB -1.365 17.641 19.000 0.011 0.000 0.839 24 A HN 0.508 nan 8.150 nan 0.000 0.454 25 L N -0.713 120.523 121.223 0.022 0.000 2.046 25 L HA -0.137 4.203 4.340 0.000 0.000 0.208 25 L C -0.338 176.556 176.870 0.039 0.000 1.077 25 L CA 1.657 56.523 54.840 0.043 0.000 0.747 25 L CB -1.633 40.486 42.059 0.100 0.000 0.896 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 P HA -0.121 nan 4.420 nan 0.000 0.216 26 P C 1.760 179.071 177.300 0.019 0.000 1.150 26 P CA 1.308 64.421 63.100 0.023 0.000 0.837 26 P CB 0.117 31.827 31.700 0.016 0.000 0.786 27 S N -0.787 114.925 115.700 0.020 0.000 2.355 27 S HA -0.105 4.365 4.470 0.000 0.000 0.222 27 S C 1.976 176.585 174.600 0.015 0.000 1.031 27 S CA 1.217 59.428 58.200 0.017 0.000 0.993 27 S CB -1.239 61.972 63.200 0.019 0.000 0.859 27 S HN -0.031 nan 8.310 nan 0.000 0.453 28 V N 2.050 121.974 119.914 0.015 0.000 2.469 28 V HA -0.209 3.911 4.120 0.000 0.000 0.251 28 V C 2.526 178.626 176.094 0.010 0.000 1.064 28 V CA 1.637 63.944 62.300 0.012 0.000 1.066 28 V CB -1.226 30.605 31.823 0.012 0.000 0.667 28 V HN 0.537 nan 8.190 nan 0.000 0.461 29 A N -0.271 122.556 122.820 0.010 0.000 1.872 29 A HA -0.042 4.278 4.320 0.000 0.000 0.214 29 A C 2.196 179.789 177.584 0.014 0.000 1.187 29 A CA 1.321 53.361 52.037 0.005 0.000 0.614 29 A CB -0.406 18.596 19.000 0.003 0.000 0.826 29 A HN 0.451 nan 8.150 nan 0.000 0.442 30 L N -0.515 120.718 121.223 0.017 0.000 1.955 30 L HA -0.293 4.047 4.340 0.000 0.000 0.213 30 L C 2.803 179.683 176.870 0.016 0.000 1.072 30 L CA 1.751 56.604 54.840 0.021 0.000 0.755 30 L CB -0.946 41.122 42.059 0.016 0.000 0.888 30 L HN 0.478 nan 8.230 nan 0.000 0.432 31 C N -0.711 118.593 119.300 0.007 0.000 2.403 31 C HA -0.197 4.263 4.460 0.000 0.000 0.277 31 C C 2.961 177.957 174.990 0.010 0.000 1.248 31 C CA 1.407 60.422 59.018 -0.004 0.000 1.762 31 C CB -1.063 26.677 27.740 -0.001 0.000 2.014 31 C HN 0.557 nan 8.230 nan 0.000 0.486 32 T N 0.910 115.480 114.554 0.025 0.000 2.708 32 T HA -0.174 4.176 4.350 0.000 0.000 0.266 32 T C 1.709 176.478 174.700 0.115 0.000 1.037 32 T CA 1.509 63.636 62.100 0.045 0.000 1.146 32 T CB -0.343 68.531 68.868 0.010 0.000 0.865 32 T HN 0.501 nan 8.240 nan 0.000 0.435 33 L N 1.673 122.970 121.223 0.123 0.000 1.994 33 L HA -0.131 4.209 4.340 0.000 0.000 0.208 33 L C 2.309 179.295 176.870 0.193 0.000 1.071 33 L CA 2.110 57.110 54.840 0.266 0.000 0.745 33 L CB -0.616 41.562 42.059 0.198 0.000 0.892 33 L HN 0.316 nan 8.230 nan 0.000 0.431 34 N N -1.030 117.683 118.700 0.021 0.000 2.037 34 N HA -0.268 4.472 4.740 0.000 0.000 0.196 34 N C 1.655 177.016 175.510 -0.247 0.000 1.034 34 N CA 2.359 55.294 53.050 -0.193 0.000 0.861 34 N CB -0.388 37.967 38.487 -0.220 0.000 1.039 34 N HN 0.365 nan 8.380 nan 0.000 0.427 35 S N -1.582 114.074 115.700 -0.074 0.000 2.481 35 S HA -0.058 4.412 4.470 0.000 0.000 0.231 35 S C 1.107 175.773 174.600 0.111 0.000 0.996 35 S CA 0.729 58.929 58.200 0.001 0.000 0.942 35 S CB -0.464 62.758 63.200 0.036 0.000 0.768 35 S HN 0.653 nan 8.310 nan 0.000 0.520 36 W N 1.115 122.396 121.300 -0.032 0.000 2.737 36 W HA 0.291 4.951 4.660 -0.000 0.000 0.262 36 W C 1.143 177.676 176.519 0.023 0.000 1.282 36 W CA 0.065 57.407 57.345 -0.004 0.000 1.386 36 W CB -0.149 29.305 29.460 -0.010 0.000 1.099 36 W HN 0.135 nan 8.180 nan 0.000 0.621 37 L N -0.294 120.828 121.223 -0.168 0.000 2.221 37 L HA 0.029 4.369 4.340 0.000 0.000 0.202 37 L C 1.547 178.438 176.870 0.035 0.000 1.074 37 L CA 1.456 56.157 54.840 -0.232 0.000 0.795 37 L CB -1.279 40.737 42.059 -0.072 0.000 0.960 37 L HN -0.112 nan 8.230 nan 0.000 0.458 38 H N -1.197 117.818 119.070 -0.092 0.000 2.607 38 H HA 0.186 4.742 4.556 0.000 0.000 0.288 38 H C 1.250 176.556 175.328 -0.037 0.000 1.058 38 H CA -0.009 56.008 56.048 -0.053 0.000 1.178 38 H CB -0.746 29.008 29.762 -0.014 0.000 1.340 38 H HN 0.191 nan 8.280 nan 0.000 0.591 39 S N -0.407 115.321 115.700 0.046 0.000 3.305 39 S HA 0.091 4.561 4.470 0.000 0.000 0.248 39 S C 1.146 175.760 174.600 0.023 0.000 1.288 39 S CA -0.236 57.980 58.200 0.028 0.000 1.249 39 S CB -0.857 62.333 63.200 -0.017 0.000 1.116 39 S HN 0.426 nan 8.310 nan 0.000 0.465 40 G N 1.120 109.945 108.800 0.042 0.000 2.367 40 G HA2 0.121 4.081 3.960 0.000 0.000 0.280 40 G HA3 0.121 4.081 3.960 0.000 0.000 0.280 40 G C -0.362 174.611 174.900 0.122 0.000 1.175 40 G CA -0.472 44.656 45.100 0.047 0.000 1.001 40 G HN 0.752 nan 8.290 nan 0.000 0.437 41 H N 2.897 121.965 119.070 -0.002 0.000 3.160 41 H HA 0.100 4.656 4.556 -0.000 0.000 0.257 41 H C 0.667 175.996 175.328 0.002 0.000 1.140 41 H CA -0.935 55.116 56.048 0.005 0.000 1.492 41 H CB 0.502 30.266 29.762 0.004 0.000 1.529 41 H HN 0.570 nan 8.280 nan 0.000 0.490 42 R N 2.827 123.321 120.500 -0.010 0.000 2.489 42 R HA 0.043 4.383 4.340 0.000 0.000 0.287 42 R C -0.330 175.906 176.300 -0.107 0.000 1.053 42 R CA -0.432 55.642 56.100 -0.043 0.000 1.036 42 R CB 0.199 30.488 30.300 -0.019 0.000 0.966 42 R HN 0.413 nan 8.270 nan 0.000 0.432 43 E N 2.826 122.987 120.200 -0.065 0.000 2.324 43 E HA 0.003 4.353 4.350 0.000 0.000 0.271 43 E C -0.184 176.372 176.600 -0.074 0.000 1.028 43 E CA -0.235 56.117 56.400 -0.080 0.000 0.890 43 E CB 0.517 30.187 29.700 -0.050 0.000 1.004 43 E HN 0.583 nan 8.360 nan 0.000 0.431 44 R N 5.327 125.759 120.500 -0.113 0.000 2.504 44 R HA -0.018 4.322 4.340 0.000 0.000 0.302 44 R C -1.803 174.493 176.300 -0.006 0.000 0.893 44 R CA -0.867 55.185 56.100 -0.081 0.000 1.138 44 R CB -0.611 29.544 30.300 -0.241 0.000 0.880 44 R HN 0.230 nan 8.270 nan 0.000 0.415 45 P HA -0.069 nan 4.420 nan 0.000 0.264 45 P C -0.381 177.066 177.300 0.245 0.000 1.179 45 P CA 0.167 63.361 63.100 0.157 0.000 0.763 45 P CB 0.492 32.292 31.700 0.166 0.000 0.806 46 A N 3.860 126.786 122.820 0.175 0.000 2.546 46 A HA 0.106 4.426 4.320 0.000 0.000 0.243 46 A C -0.064 177.685 177.584 0.275 0.000 1.063 46 A CA -0.176 51.981 52.037 0.199 0.000 0.757 46 A CB -0.760 18.308 19.000 0.113 0.000 0.991 46 A HN 0.551 nan 8.150 nan 0.000 0.503 47 F N 3.561 123.638 119.950 0.212 0.000 2.427 47 F HA 0.560 5.087 4.527 0.000 0.000 0.352 47 F C -0.026 175.777 175.800 0.006 0.000 1.100 47 F CA -0.516 57.557 58.000 0.121 0.000 1.191 47 F CB 0.583 39.670 39.000 0.145 0.000 1.128 47 F HN 0.538 nan 8.300 nan 0.000 0.533 48 I N 8.972 129.052 120.570 -0.816 0.000 2.571 48 I HA 0.358 4.528 4.170 0.000 0.000 0.286 48 I C -2.414 173.021 176.117 -1.137 0.000 1.134 48 I CA -2.375 58.446 61.300 -0.797 0.000 1.052 48 I CB 2.297 39.940 38.000 -0.595 0.000 1.237 48 I HN 0.407 nan 8.210 nan 0.000 0.435 49 P HA -0.038 nan 4.420 nan 0.000 0.233 49 P C -0.828 176.137 177.300 -0.558 0.000 1.576 49 P CA 0.395 63.080 63.100 -0.691 0.000 0.962 49 P CB -0.808 30.698 31.700 -0.323 0.000 1.859 50 Y N 0.416 120.443 120.300 -0.456 0.000 2.597 50 Y HA -0.046 4.504 4.550 0.000 0.000 0.336 50 Y C 2.126 177.810 175.900 -0.359 0.000 1.216 50 Y CA 0.563 58.476 58.100 -0.311 0.000 1.463 50 Y CB 0.204 38.450 38.460 -0.356 0.000 1.303 50 Y HN 0.277 nan 8.280 nan 0.000 0.576 51 H N -0.113 119.049 119.070 0.153 0.000 2.502 51 H HA -0.050 4.506 4.556 0.000 0.000 0.283 51 H C 1.293 176.670 175.328 0.081 0.000 1.015 51 H CA 1.570 57.671 56.048 0.087 0.000 1.298 51 H CB -0.053 29.767 29.762 0.096 0.000 1.411 51 H HN 0.809 nan 8.280 nan 0.000 0.556 52 H N -1.309 117.838 119.070 0.128 0.000 2.547 52 H HA 0.270 4.826 4.556 0.000 0.000 0.266 52 H C 0.106 175.452 175.328 0.029 0.000 0.988 52 H CA -0.037 56.044 56.048 0.055 0.000 1.147 52 H CB 0.070 29.837 29.762 0.007 0.000 1.365 52 H HN 0.147 nan 8.280 nan 0.000 0.589 53 L N -0.483 120.582 121.223 -0.263 0.000 2.256 53 L HA 0.480 4.820 4.340 0.000 0.000 0.261 53 L C 0.152 176.980 176.870 -0.070 0.000 1.022 53 L CA -1.875 52.852 54.840 -0.189 0.000 0.828 53 L CB 1.291 43.181 42.059 -0.282 0.000 1.374 53 L HN -0.001 nan 8.230 nan 0.000 0.436 54 R N 0.269 120.763 120.500 -0.010 0.000 3.502 54 R HA -0.148 4.192 4.340 0.000 0.000 0.266 54 R C -0.482 175.836 176.300 0.031 0.000 1.077 54 R CA 0.355 56.479 56.100 0.039 0.000 0.718 54 R CB -2.490 27.836 30.300 0.043 0.000 1.120 54 R HN 0.337 nan 8.270 nan 0.000 0.457 55 I N 0.114 120.703 120.570 0.032 0.000 2.880 55 I HA -0.040 4.130 4.170 0.000 0.000 0.296 55 I C 0.959 177.055 176.117 -0.035 0.000 1.220 55 I CA 0.747 62.054 61.300 0.012 0.000 1.435 55 I CB 0.290 38.305 38.000 0.025 0.000 1.339 55 I HN 0.192 nan 8.210 nan 0.000 0.583 56 R N 2.732 123.188 120.500 -0.073 0.000 2.810 56 R HA 0.193 4.533 4.340 0.000 0.000 0.280 56 R C 0.382 176.600 176.300 -0.137 0.000 1.517 56 R CA -0.037 55.966 56.100 -0.162 0.000 1.063 56 R CB 0.840 31.053 30.300 -0.145 0.000 1.275 56 R HN 0.821 nan 8.270 nan 0.000 0.464 57 T N -1.142 113.318 114.554 -0.157 0.000 2.985 57 T HA 0.278 4.628 4.350 0.000 0.000 0.254 57 T C 0.387 175.006 174.700 -0.136 0.000 1.021 57 T CA -0.083 61.950 62.100 -0.112 0.000 0.957 57 T CB 0.297 69.119 68.868 -0.078 0.000 1.047 57 T HN 0.299 nan 8.240 nan 0.000 0.511 58 K N 2.044 122.316 120.400 -0.214 0.000 2.589 58 K HA 0.407 4.727 4.320 0.000 0.000 0.253 58 K C -3.119 173.265 176.600 -0.360 0.000 0.974 58 K CA -1.541 54.615 56.287 -0.218 0.000 0.835 58 K CB 1.795 34.199 32.500 -0.160 0.000 1.272 58 K HN -0.090 nan 8.250 nan 0.000 0.444 59 P HA 0.005 nan 4.420 nan 0.000 0.265 59 P C -0.525 176.526 177.300 -0.415 0.000 1.193 59 P CA 0.076 62.964 63.100 -0.352 0.000 0.765 59 P CB 0.158 31.738 31.700 -0.200 0.000 0.823 60 F N 0.801 120.485 119.950 -0.444 0.000 2.595 60 F HA -0.051 4.476 4.527 -0.000 0.000 0.359 60 F C 2.136 177.453 175.800 -0.805 0.000 1.147 60 F CA 0.531 58.013 58.000 -0.863 0.000 1.341 60 F CB -0.192 37.956 39.000 -1.419 0.000 1.104 60 F HN 0.280 nan 8.300 nan 0.000 0.603 61 S N 3.268 118.695 115.700 -0.455 0.000 2.894 61 S HA 0.044 4.514 4.470 0.000 0.000 0.231 61 S C -0.871 173.908 174.600 0.298 0.000 0.971 61 S CA -0.136 58.094 58.200 0.051 0.000 1.005 61 S CB -1.109 62.296 63.200 0.342 0.000 0.799 61 S HN 0.521 nan 8.310 nan 0.000 0.527 62 W N -2.849 118.549 121.300 0.165 0.000 3.248 62 W HA 0.642 5.303 4.660 -0.000 0.000 0.311 62 W C 0.285 176.844 176.519 0.066 0.000 1.258 62 W CA -0.531 56.869 57.345 0.091 0.000 1.191 62 W CB 0.049 29.550 29.460 0.068 0.000 1.389 62 W HN 0.216 nan 8.180 nan 0.000 0.561 63 G N 2.121 111.055 108.800 0.223 0.000 2.574 63 G HA2 -0.369 3.591 3.960 0.000 0.000 0.286 63 G HA3 -0.369 3.591 3.960 0.000 0.000 0.286 63 G C 0.441 175.379 174.900 0.064 0.000 1.212 63 G CA 1.218 46.396 45.100 0.129 0.000 0.979 63 G HN 1.376 nan 8.290 nan 0.000 0.557 64 D N 1.680 122.125 120.400 0.075 0.000 2.319 64 D HA 0.354 4.994 4.640 0.000 0.000 0.230 64 D C 1.744 178.034 176.300 -0.016 0.000 1.094 64 D CA 1.078 55.102 54.000 0.039 0.000 0.856 64 D CB -0.572 40.272 40.800 0.073 0.000 0.915 64 D HN 2.216 nan 8.370 nan 0.000 0.517 65 G N 1.158 109.925 108.800 -0.056 0.000 2.187 65 G HA2 -0.383 3.577 3.960 0.000 0.000 0.261 65 G HA3 -0.383 3.577 3.960 0.000 0.000 0.261 65 G C 0.716 175.579 174.900 -0.061 0.000 1.000 65 G CA 0.588 45.618 45.100 -0.116 0.000 0.718 65 G HN 0.544 nan 8.290 nan 0.000 0.519 66 N N -0.891 117.795 118.700 -0.023 0.000 2.116 66 N HA 0.151 4.891 4.740 0.000 0.000 0.230 66 N C -0.131 175.281 175.510 -0.164 0.000 1.326 66 N CA -0.138 52.867 53.050 -0.074 0.000 0.867 66 N CB 0.547 38.910 38.487 -0.206 0.000 1.174 66 N HN 0.526 nan 8.380 nan 0.000 0.506 67 H N -0.287 118.797 119.070 0.023 0.000 2.587 67 H HA 0.254 4.810 4.556 -0.000 0.000 0.325 67 H C -0.079 175.175 175.328 -0.125 0.000 1.012 67 H CA -0.472 55.499 56.048 -0.127 0.000 1.213 67 H CB 1.403 31.031 29.762 -0.224 0.000 1.431 67 H HN -0.043 nan 8.280 nan 0.000 0.492 68 T N 2.092 116.628 114.554 -0.030 0.000 2.855 68 T HA -0.108 4.242 4.350 0.000 0.000 0.322 68 T C 1.454 176.285 174.700 0.218 0.000 1.088 68 T CA 0.052 62.059 62.100 -0.155 0.000 1.104 68 T CB 0.299 69.221 68.868 0.090 0.000 0.996 68 T HN 0.455 nan 8.240 nan 0.000 0.549 69 F N 2.178 122.183 119.950 0.092 0.000 2.011 69 F HA 0.033 4.560 4.527 0.000 0.000 0.296 69 F C 1.342 177.100 175.800 -0.070 0.000 1.144 69 F CA 1.743 59.705 58.000 -0.064 0.000 1.185 69 F CB -0.298 38.606 39.000 -0.160 0.000 0.961 69 F HN 0.615 nan 8.300 nan 0.000 0.485 70 F N -0.161 119.915 119.950 0.209 0.000 2.871 70 F HA 0.126 4.653 4.527 0.000 0.000 0.317 70 F C 0.103 175.973 175.800 0.115 0.000 1.193 70 F CA -0.372 57.699 58.000 0.118 0.000 1.311 70 F CB -1.571 37.498 39.000 0.114 0.000 1.380 70 F HN -0.055 nan 8.300 nan 0.000 0.557 71 H N 1.545 120.695 119.070 0.132 0.000 3.046 71 H HA 0.048 4.604 4.556 -0.000 0.000 0.303 71 H C 0.070 175.458 175.328 0.099 0.000 1.002 71 H CA 0.253 56.377 56.048 0.126 0.000 1.460 71 H CB 0.233 30.065 29.762 0.117 0.000 1.493 71 H HN 0.173 nan 8.280 nan 0.000 0.559 72 N N 6.492 124.999 118.700 -0.323 0.000 2.564 72 N HA 0.203 4.943 4.740 0.000 0.000 0.248 72 N C -2.205 173.081 175.510 -0.374 0.000 0.986 72 N CA -2.553 50.362 53.050 -0.224 0.000 0.921 72 N CB 1.542 40.002 38.487 -0.045 0.000 1.136 72 N HN 0.387 nan 8.380 nan 0.000 0.509 73 P HA -0.147 nan 4.420 nan 0.000 0.217 73 P C 1.271 178.610 177.300 0.065 0.000 1.148 73 P CA 0.989 64.036 63.100 -0.088 0.000 0.828 73 P CB 0.389 32.124 31.700 0.059 0.000 0.783 74 R N 0.338 120.847 120.500 0.016 0.000 2.081 74 R HA -0.091 4.249 4.340 0.000 0.000 0.235 74 R C 1.475 177.810 176.300 0.058 0.000 1.131 74 R CA 2.137 58.242 56.100 0.008 0.000 0.960 74 R CB -0.321 29.969 30.300 -0.017 0.000 0.856 74 R HN 0.199 nan 8.270 nan 0.000 0.436 75 V N -3.256 116.723 119.914 0.107 0.000 3.556 75 V HA 0.305 4.425 4.120 0.000 0.000 0.287 75 V C -0.475 175.778 176.094 0.265 0.000 1.422 75 V CA -0.268 62.153 62.300 0.202 0.000 1.038 75 V CB 0.041 31.907 31.823 0.073 0.000 0.850 75 V HN 0.124 nan 8.190 nan 0.000 0.437 76 N N 3.454 122.236 118.700 0.138 0.000 2.479 76 N HA 0.507 5.247 4.740 0.000 0.000 0.261 76 N C -2.980 172.490 175.510 -0.068 0.000 0.979 76 N CA -1.350 51.706 53.050 0.010 0.000 0.930 76 N CB 2.373 40.841 38.487 -0.032 0.000 1.172 76 N HN 0.296 nan 8.380 nan 0.000 0.499 77 P HA 0.192 nan 4.420 nan 0.000 0.279 77 P C -0.631 176.606 177.300 -0.104 0.000 1.252 77 P CA -0.585 62.198 63.100 -0.528 0.000 0.811 77 P CB 1.280 32.443 31.700 -0.895 0.000 1.035 78 L N 3.298 124.451 121.223 -0.116 0.000 2.490 78 L HA 0.276 4.616 4.340 0.000 0.000 0.245 78 L C -1.167 175.682 176.870 -0.035 0.000 1.185 78 L CA -2.003 52.793 54.840 -0.074 0.000 0.813 78 L CB -0.938 41.039 42.059 -0.137 0.000 1.233 78 L HN 0.287 nan 8.230 nan 0.000 0.489 79 P HA -0.125 nan 4.420 nan 0.000 0.216 79 P C 1.454 178.837 177.300 0.138 0.000 1.150 79 P CA 1.674 64.821 63.100 0.078 0.000 0.837 79 P CB 0.048 31.756 31.700 0.013 0.000 0.786 80 T N -4.305 110.242 114.554 -0.012 0.000 2.821 80 T HA 0.226 4.576 4.350 0.000 0.000 0.267 80 T C 1.006 175.540 174.700 -0.278 0.000 1.046 80 T CA 1.062 63.128 62.100 -0.056 0.000 1.139 80 T CB -0.703 68.114 68.868 -0.086 0.000 0.871 80 T HN 0.271 nan 8.240 nan 0.000 0.454 81 G N -0.870 107.540 108.800 -0.650 0.000 2.356 81 G HA2 0.327 4.287 3.960 0.000 0.000 0.300 81 G HA3 0.327 4.287 3.960 0.000 0.000 0.300 81 G C -1.583 172.864 174.900 -0.755 0.000 1.331 81 G CA -1.056 43.179 45.100 -1.441 0.000 0.905 81 G HN 0.221 nan 8.290 nan 0.000 0.587 82 Y N 1.494 121.441 120.300 -0.589 0.000 2.805 82 Y HA 0.077 4.627 4.550 0.000 0.000 0.337 82 Y C 2.270 178.104 175.900 -0.109 0.000 1.252 82 Y CA 1.016 58.988 58.100 -0.213 0.000 1.515 82 Y CB 0.625 39.011 38.460 -0.122 0.000 1.305 82 Y HN 0.631 nan 8.280 nan 0.000 0.600 83 E N 1.742 122.053 120.200 0.185 0.000 2.035 83 E HA -0.231 4.119 4.350 0.000 0.000 0.204 83 E C 0.743 177.407 176.600 0.106 0.000 1.025 83 E CA 1.732 58.232 56.400 0.167 0.000 0.835 83 E CB 0.117 29.978 29.700 0.269 0.000 0.764 83 E HN 0.451 nan 8.360 nan 0.000 0.457 84 K N 0.000 120.461 120.400 0.102 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.318 56.287 0.051 0.000 0.838 84 K CB 0.000 32.526 32.500 0.044 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543