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 3rdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE NKASVVANQL IPINTALTLI MMKAEVVTPM GIPAEEIPNL VGMQVNRAVP DATA SEQUENCE LGTTLMPDMV KNYEDGTTSP GLK 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 N HA 0.000 nan 4.740 nan 0.000 0.000 1 N C 0.000 175.513 175.510 0.005 0.000 0.000 1 N CA 0.000 53.053 53.050 0.004 0.000 0.000 1 N CB 0.000 38.489 38.487 0.004 0.000 0.000 2 K N 1.310 121.713 120.400 0.006 0.000 2.399 2 K HA 0.698 4.982 4.320 -0.061 0.000 0.247 2 K C -0.334 176.271 176.600 0.007 0.000 1.036 2 K CA -0.245 56.046 56.287 0.006 0.000 0.977 2 K CB 0.893 33.397 32.500 0.007 0.000 1.272 2 K HN 0.272 nan 8.250 nan 0.000 0.501 3 A N 0.373 123.197 122.820 0.007 0.000 2.328 3 A HA 0.384 4.667 4.320 -0.061 0.000 0.284 3 A C -0.230 177.359 177.584 0.009 0.000 1.160 3 A CA -0.133 51.908 52.037 0.007 0.000 0.818 3 A CB 0.715 19.718 19.000 0.006 0.000 1.087 3 A HN 0.427 nan 8.150 nan 0.000 0.504 4 S N 0.814 116.520 115.700 0.010 0.000 2.690 4 S HA 0.544 4.977 4.470 -0.061 0.000 0.291 4 S C -0.207 174.399 174.600 0.010 0.000 1.138 4 S CA -0.496 57.712 58.200 0.013 0.000 1.013 4 S CB 0.983 64.192 63.200 0.014 0.000 1.053 4 S HN 0.662 nan 8.310 nan 0.000 0.539 5 V N 3.347 123.268 119.914 0.011 0.000 2.432 5 V HA 0.404 4.487 4.120 -0.061 0.000 0.271 5 V C -0.480 175.616 176.094 0.003 0.000 1.046 5 V CA -0.201 62.102 62.300 0.005 0.000 0.945 5 V CB 0.891 32.717 31.823 0.003 0.000 0.992 5 V HN 0.624 nan 8.190 nan 0.000 0.471 6 V N 4.164 124.078 119.914 0.000 0.000 2.588 6 V HA 0.634 4.717 4.120 -0.061 0.000 0.304 6 V C 0.393 176.485 176.094 -0.004 0.000 1.042 6 V CA -0.963 61.337 62.300 -0.001 0.000 0.877 6 V CB 1.853 33.676 31.823 0.001 0.000 0.996 6 V HN 0.952 nan 8.190 nan 0.000 0.425 7 A N 2.906 125.722 122.820 -0.006 0.000 2.522 7 A HA 0.167 4.450 4.320 -0.061 0.000 0.256 7 A C 1.128 178.708 177.584 -0.005 0.000 1.086 7 A CA 0.344 52.376 52.037 -0.007 0.000 0.763 7 A CB -0.431 18.564 19.000 -0.009 0.000 1.024 7 A HN 0.989 nan 8.150 nan 0.000 0.502 8 N N 1.436 120.133 118.700 -0.005 0.000 2.171 8 N HA -0.109 4.595 4.740 -0.061 0.000 0.184 8 N C 1.112 176.619 175.510 -0.004 0.000 1.021 8 N CA 1.742 54.790 53.050 -0.004 0.000 0.854 8 N CB -0.045 38.441 38.487 -0.003 0.000 0.994 8 N HN 0.900 nan 8.380 nan 0.000 0.426 9 Q N -0.379 119.418 119.800 -0.005 0.000 2.293 9 Q HA 0.313 4.617 4.340 -0.061 0.000 0.216 9 Q C -0.852 175.145 176.000 -0.005 0.000 1.003 9 Q CA -0.912 54.889 55.803 -0.005 0.000 0.995 9 Q CB 1.023 29.758 28.738 -0.005 0.000 1.172 9 Q HN 0.205 nan 8.270 nan 0.000 0.518 10 L N 1.947 123.167 121.223 -0.005 0.000 2.275 10 L HA 0.525 4.829 4.340 -0.061 0.000 0.288 10 L C -1.153 175.713 176.870 -0.006 0.000 1.046 10 L CA -0.767 54.070 54.840 -0.005 0.000 0.805 10 L CB 0.899 42.956 42.059 -0.004 0.000 1.193 10 L HN 0.722 nan 8.230 nan 0.000 0.426 11 I N 3.946 124.511 120.570 -0.008 0.000 2.569 11 I HA 0.745 4.878 4.170 -0.061 0.000 0.296 11 I C -2.501 173.610 176.117 -0.009 0.000 1.028 11 I CA -2.150 59.144 61.300 -0.009 0.000 1.082 11 I CB 1.603 39.596 38.000 -0.011 0.000 1.264 11 I HN 0.371 nan 8.210 nan 0.000 0.429 12 P HA 0.328 nan 4.420 nan 0.000 0.302 12 P C -0.265 177.029 177.300 -0.010 0.000 1.301 12 P CA -0.272 62.824 63.100 -0.008 0.000 0.745 12 P CB 0.651 32.347 31.700 -0.007 0.000 1.331 13 I N -0.162 120.403 120.570 -0.009 0.000 2.720 13 I HA 0.051 4.184 4.170 -0.061 0.000 0.287 13 I C 0.955 177.065 176.117 -0.012 0.000 1.090 13 I CA 0.277 61.571 61.300 -0.011 0.000 1.384 13 I CB -0.645 37.350 38.000 -0.008 0.000 1.420 13 I HN 0.350 nan 8.210 nan 0.000 0.575 14 N N 2.675 121.365 118.700 -0.015 0.000 2.671 14 N HA -0.146 4.558 4.740 -0.061 0.000 0.261 14 N C -1.018 174.482 175.510 -0.016 0.000 1.053 14 N CA 0.671 53.711 53.050 -0.016 0.000 0.732 14 N CB -0.759 37.721 38.487 -0.012 0.000 0.887 14 N HN 0.647 nan 8.380 nan 0.000 0.546 15 T N 0.051 114.593 114.554 -0.019 0.000 2.841 15 T HA 0.613 4.927 4.350 -0.061 0.000 0.285 15 T C 0.433 175.121 174.700 -0.021 0.000 0.991 15 T CA -0.367 61.723 62.100 -0.017 0.000 0.966 15 T CB 1.889 70.748 68.868 -0.016 0.000 0.962 15 T HN 0.418 nan 8.240 nan 0.000 0.438 16 A N 3.695 126.504 122.820 -0.018 0.000 2.498 16 A HA 0.537 4.820 4.320 -0.061 0.000 0.239 16 A C 0.029 177.601 177.584 -0.020 0.000 1.068 16 A CA -0.141 51.884 52.037 -0.020 0.000 0.766 16 A CB -0.168 18.823 19.000 -0.015 0.000 1.003 16 A HN 0.831 nan 8.150 nan 0.000 0.497 17 L N 1.868 123.077 121.223 -0.024 0.000 2.343 17 L HA 0.620 4.924 4.340 -0.061 0.000 0.275 17 L C 0.779 177.639 176.870 -0.017 0.000 1.056 17 L CA -0.454 54.372 54.840 -0.023 0.000 0.804 17 L CB 1.823 43.864 42.059 -0.030 0.000 1.203 17 L HN 0.922 nan 8.230 nan 0.000 0.440 18 T N -1.902 112.643 114.554 -0.014 0.000 2.887 18 T HA 0.462 4.776 4.350 -0.061 0.000 0.292 18 T C 0.845 175.539 174.700 -0.009 0.000 1.087 18 T CA -0.875 61.218 62.100 -0.011 0.000 1.009 18 T CB 1.444 70.306 68.868 -0.009 0.000 1.203 18 T HN 0.386 nan 8.240 nan 0.000 0.518 19 L N 0.109 121.328 121.223 -0.007 0.000 2.017 19 L HA 0.051 4.354 4.340 -0.061 0.000 0.208 19 L C 2.504 179.371 176.870 -0.005 0.000 1.073 19 L CA 1.300 56.137 54.840 -0.005 0.000 0.745 19 L CB -0.563 41.493 42.059 -0.004 0.000 0.894 19 L HN 0.665 nan 8.230 nan 0.000 0.432 20 I N -1.189 119.378 120.570 -0.005 0.000 2.567 20 I HA -0.293 3.841 4.170 -0.061 0.000 0.257 20 I C 2.391 178.505 176.117 -0.005 0.000 1.184 20 I CA 1.214 62.511 61.300 -0.004 0.000 1.451 20 I CB -0.140 37.858 38.000 -0.004 0.000 1.089 20 I HN 0.285 nan 8.210 nan 0.000 0.441 21 M N -1.002 118.594 119.600 -0.006 0.000 2.216 21 M HA 0.025 4.468 4.480 -0.061 0.000 0.264 21 M C 0.929 177.224 176.300 -0.007 0.000 1.080 21 M CA 0.946 56.242 55.300 -0.007 0.000 1.153 21 M CB 0.178 32.772 32.600 -0.010 0.000 1.356 21 M HN 0.057 nan 8.290 nan 0.000 0.432 22 M N 1.516 121.112 119.600 -0.008 0.000 2.184 22 M HA 0.107 4.551 4.480 -0.061 0.000 0.351 22 M C -0.418 175.880 176.300 -0.004 0.000 1.395 22 M CA 0.554 55.849 55.300 -0.007 0.000 1.117 22 M CB 0.442 33.036 32.600 -0.009 0.000 1.708 22 M HN -0.048 nan 8.290 nan 0.000 0.468 23 K N 2.335 122.733 120.400 -0.003 0.000 2.274 23 K HA 0.493 4.777 4.320 -0.061 0.000 0.262 23 K C -0.686 175.915 176.600 0.001 0.000 0.961 23 K CA -0.400 55.887 56.287 -0.001 0.000 0.833 23 K CB 1.792 34.292 32.500 -0.001 0.000 1.102 23 K HN 0.741 nan 8.250 nan 0.000 0.436 24 A N 4.239 127.060 122.820 0.002 0.000 2.915 24 A HA 0.100 4.383 4.320 -0.061 0.000 0.292 24 A C -0.171 177.415 177.584 0.004 0.000 1.632 24 A CA 0.068 52.107 52.037 0.004 0.000 1.337 24 A CB -0.264 18.738 19.000 0.004 0.000 1.111 24 A HN 0.739 nan 8.150 nan 0.000 0.569 25 E N 0.946 121.148 120.200 0.004 0.000 2.207 25 E HA 0.453 4.766 4.350 -0.061 0.000 0.270 25 E C -0.974 175.629 176.600 0.005 0.000 0.927 25 E CA -0.717 55.686 56.400 0.004 0.000 0.799 25 E CB 1.931 31.633 29.700 0.003 0.000 1.172 25 E HN 0.245 nan 8.360 nan 0.000 0.404 26 V N 4.967 124.883 119.914 0.004 0.000 2.223 26 V HA 0.128 4.211 4.120 -0.061 0.000 0.249 26 V C -0.069 176.028 176.094 0.005 0.000 1.233 26 V CA -0.085 62.218 62.300 0.005 0.000 1.131 26 V CB -0.534 31.291 31.823 0.004 0.000 1.298 26 V HN 0.376 nan 8.190 nan 0.000 0.498 27 V N 1.443 121.360 119.914 0.005 0.000 3.130 27 V HA 0.859 4.943 4.120 -0.061 0.000 0.310 27 V C -0.053 176.045 176.094 0.006 0.000 1.158 27 V CA -0.678 61.624 62.300 0.005 0.000 1.029 27 V CB 2.159 33.985 31.823 0.004 0.000 1.057 27 V HN 0.561 nan 8.190 nan 0.000 0.436 28 T N 0.229 114.786 114.554 0.006 0.000 2.928 28 T HA 0.774 5.088 4.350 -0.061 0.000 0.284 28 T C -2.044 172.660 174.700 0.007 0.000 1.008 28 T CA -1.221 60.883 62.100 0.007 0.000 1.057 28 T CB 1.055 69.926 68.868 0.006 0.000 1.018 28 T HN 0.921 nan 8.240 nan 0.000 0.493 29 P HA 0.336 nan 4.420 nan 0.000 0.276 29 P C -0.657 176.651 177.300 0.012 0.000 1.252 29 P CA -0.794 62.312 63.100 0.010 0.000 0.802 29 P CB 0.534 32.241 31.700 0.011 0.000 1.035 30 M N 1.187 120.795 119.600 0.013 0.000 2.264 30 M HA 0.200 4.644 4.480 -0.061 0.000 0.340 30 M C 1.131 177.445 176.300 0.023 0.000 1.420 30 M CA -0.037 55.272 55.300 0.016 0.000 1.254 30 M CB 0.511 33.119 32.600 0.014 0.000 1.575 30 M HN 0.573 nan 8.290 nan 0.000 0.452 31 G N 4.375 113.191 108.800 0.026 0.000 3.311 31 G HA2 0.374 4.298 3.960 -0.061 0.000 0.169 31 G HA3 0.374 4.298 3.960 -0.061 0.000 0.169 31 G C 0.264 175.196 174.900 0.053 0.000 1.852 31 G CA -0.556 44.568 45.100 0.039 0.000 1.010 31 G HN 0.609 nan 8.290 nan 0.000 0.530 32 I N 3.147 123.752 120.570 0.057 0.000 2.396 32 I HA 0.245 4.378 4.170 -0.061 0.000 0.292 32 I C -1.791 174.353 176.117 0.045 0.000 0.999 32 I CA -1.814 59.530 61.300 0.073 0.000 1.310 32 I CB 1.838 39.884 38.000 0.077 0.000 1.404 32 I HN 0.244 nan 8.210 nan 0.000 0.496 33 P HA 0.062 nan 4.420 nan 0.000 0.277 33 P C -0.267 177.048 177.300 0.025 0.000 1.276 33 P CA -0.426 62.692 63.100 0.029 0.000 0.788 33 P CB 0.712 32.428 31.700 0.028 0.000 1.114 34 A N -0.316 122.515 122.820 0.018 0.000 2.503 34 A HA 0.037 4.321 4.320 -0.061 0.000 0.263 34 A C 1.805 179.398 177.584 0.015 0.000 1.360 34 A CA 0.068 52.114 52.037 0.014 0.000 0.969 34 A CB -1.297 17.709 19.000 0.010 0.000 1.000 34 A HN 0.607 nan 8.150 nan 0.000 0.530 35 E N 0.247 120.460 120.200 0.021 0.000 2.051 35 E HA -0.073 4.241 4.350 -0.061 0.000 0.189 35 E C 0.758 177.370 176.600 0.021 0.000 0.979 35 E CA 0.705 57.118 56.400 0.021 0.000 0.803 35 E CB 0.061 29.777 29.700 0.026 0.000 0.761 35 E HN 0.662 nan 8.360 nan 0.000 0.451 36 E N 0.790 121.006 120.200 0.026 0.000 2.411 36 E HA 0.030 4.343 4.350 -0.061 0.000 0.204 36 E C 1.154 177.760 176.600 0.010 0.000 1.059 36 E CA -0.378 56.035 56.400 0.022 0.000 1.112 36 E CB 0.481 30.202 29.700 0.035 0.000 1.168 36 E HN 0.293 nan 8.360 nan 0.000 0.445 37 I N 2.288 122.863 120.570 0.008 0.000 2.118 37 I HA -0.216 3.917 4.170 -0.061 0.000 0.241 37 I C -0.510 175.605 176.117 -0.002 0.000 1.070 37 I CA 1.670 62.971 61.300 0.001 0.000 1.327 37 I CB -1.789 36.213 38.000 0.003 0.000 1.034 37 I HN 0.173 nan 8.210 nan 0.000 0.405 38 P HA -0.082 nan 4.420 nan 0.000 0.225 38 P C 1.379 178.678 177.300 -0.001 0.000 1.156 38 P CA 1.239 64.339 63.100 -0.001 0.000 0.787 38 P CB -0.048 31.652 31.700 0.001 0.000 0.802 39 N N -0.048 118.653 118.700 0.001 0.000 2.197 39 N HA 0.034 4.738 4.740 -0.061 0.000 0.184 39 N C 1.887 177.392 175.510 -0.007 0.000 1.030 39 N CA 0.738 53.789 53.050 0.001 0.000 0.851 39 N CB -0.451 38.042 38.487 0.010 0.000 1.003 39 N HN 0.081 nan 8.380 nan 0.000 0.430 40 L N 1.045 122.261 121.223 -0.012 0.000 2.191 40 L HA -0.023 4.281 4.340 -0.061 0.000 0.212 40 L C 0.830 177.682 176.870 -0.031 0.000 1.103 40 L CA 0.331 55.152 54.840 -0.033 0.000 0.769 40 L CB -0.401 41.632 42.059 -0.042 0.000 0.908 40 L HN -0.084 nan 8.230 nan 0.000 0.438 41 V N 0.718 120.619 119.914 -0.021 0.000 2.720 41 V HA 0.106 4.190 4.120 -0.061 0.000 0.307 41 V C 1.351 177.434 176.094 -0.018 0.000 1.071 41 V CA 1.585 63.874 62.300 -0.018 0.000 1.199 41 V CB 0.710 32.526 31.823 -0.012 0.000 0.900 41 V HN 0.718 nan 8.190 nan 0.000 0.494 42 G N 4.336 113.124 108.800 -0.019 0.000 2.399 42 G HA2 -0.271 3.652 3.960 -0.061 0.000 0.216 42 G HA3 -0.271 3.652 3.960 -0.061 0.000 0.216 42 G C 0.172 175.059 174.900 -0.022 0.000 1.096 42 G CA 0.245 45.334 45.100 -0.017 0.000 0.650 42 G HN 1.170 nan 8.290 nan 0.000 0.512 43 M N 1.371 120.954 119.600 -0.029 0.000 2.232 43 M HA 0.724 5.167 4.480 -0.061 0.000 0.321 43 M C 0.185 176.461 176.300 -0.040 0.000 1.101 43 M CA 0.289 55.568 55.300 -0.036 0.000 1.181 43 M CB 0.462 33.033 32.600 -0.048 0.000 1.432 43 M HN 0.312 nan 8.290 nan 0.000 0.457 44 Q N 1.256 121.033 119.800 -0.039 0.000 2.240 44 Q HA 0.738 5.042 4.340 -0.061 0.000 0.260 44 Q C -0.577 175.394 176.000 -0.049 0.000 1.018 44 Q CA -1.244 54.537 55.803 -0.037 0.000 0.898 44 Q CB 2.133 30.855 28.738 -0.026 0.000 1.301 44 Q HN 0.794 nan 8.270 nan 0.000 0.469 45 V N -1.628 118.259 119.914 -0.044 0.000 3.193 45 V HA 0.428 4.512 4.120 -0.061 0.000 0.320 45 V C -0.030 176.044 176.094 -0.033 0.000 1.112 45 V CA -0.617 61.654 62.300 -0.049 0.000 1.026 45 V CB 1.589 33.383 31.823 -0.048 0.000 1.128 45 V HN 0.739 nan 8.190 nan 0.000 0.452 46 N N -0.398 118.285 118.700 -0.029 0.000 2.368 46 N HA 0.225 4.928 4.740 -0.061 0.000 0.178 46 N C 0.642 176.145 175.510 -0.012 0.000 1.076 46 N CA 0.290 53.330 53.050 -0.016 0.000 0.889 46 N CB 0.216 38.696 38.487 -0.011 0.000 1.040 46 N HN 0.669 nan 8.380 nan 0.000 0.463 47 R N -0.396 120.096 120.500 -0.013 0.000 2.797 47 R HA 0.697 5.001 4.340 -0.061 0.000 0.251 47 R C -0.625 175.669 176.300 -0.010 0.000 1.107 47 R CA -0.955 55.140 56.100 -0.009 0.000 1.084 47 R CB 1.021 31.318 30.300 -0.006 0.000 1.205 47 R HN -0.046 nan 8.270 nan 0.000 0.515 48 A N 0.818 123.633 122.820 -0.007 0.000 2.327 48 A HA 0.449 4.733 4.320 -0.061 0.000 0.283 48 A C -0.476 177.103 177.584 -0.008 0.000 1.127 48 A CA -0.414 51.619 52.037 -0.008 0.000 0.810 48 A CB 0.808 19.805 19.000 -0.005 0.000 1.066 48 A HN 0.338 nan 8.150 nan 0.000 0.492 49 V N 5.741 125.650 119.914 -0.009 0.000 2.357 49 V HA 0.311 4.394 4.120 -0.061 0.000 0.281 49 V C -2.018 174.072 176.094 -0.007 0.000 1.015 49 V CA -1.184 61.111 62.300 -0.009 0.000 0.827 49 V CB 1.240 33.055 31.823 -0.013 0.000 1.018 49 V HN 0.884 nan 8.190 nan 0.000 0.432 50 P HA 0.200 nan 4.420 nan 0.000 0.302 50 P C -0.139 177.159 177.300 -0.004 0.000 1.301 50 P CA -0.474 62.624 63.100 -0.004 0.000 0.745 50 P CB 1.010 32.709 31.700 -0.003 0.000 1.331 51 L N -0.808 120.413 121.223 -0.003 0.000 2.426 51 L HA 0.324 4.627 4.340 -0.061 0.000 0.271 51 L C 1.609 178.477 176.870 -0.002 0.000 1.169 51 L CA 1.155 55.993 54.840 -0.003 0.000 0.836 51 L CB -0.903 41.154 42.059 -0.002 0.000 1.112 51 L HN 0.781 nan 8.230 nan 0.000 0.465 52 G N 1.780 110.579 108.800 -0.002 0.000 2.273 52 G HA2 -0.257 3.667 3.960 -0.061 0.000 0.280 52 G HA3 -0.257 3.667 3.960 -0.061 0.000 0.280 52 G C 0.239 175.138 174.900 -0.001 0.000 1.047 52 G CA 0.269 45.368 45.100 -0.001 0.000 0.869 52 G HN 0.573 nan 8.290 nan 0.000 0.502 53 T N 0.837 115.390 114.554 -0.002 0.000 2.744 53 T HA 0.508 4.822 4.350 -0.061 0.000 0.291 53 T C 0.718 175.417 174.700 -0.001 0.000 0.957 53 T CA 0.518 62.617 62.100 -0.001 0.000 1.002 53 T CB 1.497 70.363 68.868 -0.003 0.000 0.919 53 T HN 0.426 nan 8.240 nan 0.000 0.468 54 T N 3.376 117.932 114.554 0.002 0.000 2.900 54 T HA 0.254 4.567 4.350 -0.061 0.000 0.307 54 T C 0.342 175.044 174.700 0.003 0.000 1.065 54 T CA -0.570 61.533 62.100 0.005 0.000 1.105 54 T CB 0.099 68.973 68.868 0.009 0.000 0.979 54 T HN 0.441 nan 8.240 nan 0.000 0.544 55 L N 5.262 126.487 121.223 0.003 0.000 2.433 55 L HA 0.266 4.570 4.340 -0.061 0.000 0.275 55 L C 0.422 177.301 176.870 0.015 0.000 1.128 55 L CA -0.064 54.773 54.840 -0.005 0.000 0.875 55 L CB 0.216 42.268 42.059 -0.010 0.000 1.171 55 L HN 0.695 nan 8.230 nan 0.000 0.463 56 M N 6.626 126.233 119.600 0.011 0.000 2.409 56 M HA 0.303 4.747 4.480 -0.061 0.000 0.329 56 M C -1.400 174.941 176.300 0.069 0.000 1.180 56 M CA -1.724 53.601 55.300 0.042 0.000 1.053 56 M CB 1.789 34.406 32.600 0.028 0.000 1.586 56 M HN 0.333 nan 8.290 nan 0.000 0.461 57 P HA -0.119 nan 4.420 nan 0.000 0.217 57 P C 0.403 177.836 177.300 0.222 0.000 1.154 57 P CA 1.455 64.763 63.100 0.348 0.000 0.841 57 P CB 0.079 31.952 31.700 0.288 0.000 0.788 58 D N -0.590 119.880 120.400 0.116 0.000 2.219 58 D HA -0.026 4.577 4.640 -0.061 0.000 0.205 58 D C 1.986 178.307 176.300 0.036 0.000 0.970 58 D CA 0.977 55.020 54.000 0.072 0.000 0.851 58 D CB -0.117 40.712 40.800 0.048 0.000 0.943 58 D HN 0.224 nan 8.370 nan 0.000 0.488 59 M N 0.656 120.265 119.600 0.015 0.000 2.319 59 M HA -0.040 4.404 4.480 -0.061 0.000 0.265 59 M C 0.694 176.963 176.300 -0.051 0.000 1.068 59 M CA 0.518 55.808 55.300 -0.016 0.000 1.118 59 M CB 0.395 32.983 32.600 -0.021 0.000 1.395 59 M HN -0.263 nan 8.290 nan 0.000 0.435 60 V N 1.383 121.237 119.914 -0.099 0.000 2.583 60 V HA 0.020 4.104 4.120 -0.061 0.000 0.287 60 V C 1.137 177.170 176.094 -0.101 0.000 1.051 60 V CA -0.018 62.168 62.300 -0.190 0.000 1.010 60 V CB 1.324 32.842 31.823 -0.510 0.000 0.988 60 V HN 0.257 nan 8.190 nan 0.000 0.478 61 K N 3.244 123.598 120.400 -0.077 0.000 2.017 61 K HA 0.048 4.331 4.320 -0.061 0.000 0.207 61 K C 0.779 177.379 176.600 0.000 0.000 1.035 61 K CA 0.808 57.082 56.287 -0.022 0.000 0.947 61 K CB 0.007 32.494 32.500 -0.022 0.000 0.749 61 K HN 0.867 nan 8.250 nan 0.000 0.443 62 N N 0.784 119.473 118.700 -0.018 0.000 2.589 62 N HA -0.013 4.691 4.740 -0.061 0.000 0.232 62 N C -0.984 174.538 175.510 0.020 0.000 1.015 62 N CA -0.258 52.805 53.050 0.021 0.000 0.931 62 N CB 0.203 38.696 38.487 0.010 0.000 1.150 62 N HN -0.022 nan 8.380 nan 0.000 0.512 63 Y N 1.534 121.834 120.300 -0.000 0.000 2.712 63 Y HA -0.063 4.487 4.550 -0.000 0.000 0.333 63 Y C 1.742 177.642 175.900 -0.000 0.000 1.225 63 Y CA 0.541 58.641 58.100 -0.000 0.000 1.499 63 Y CB 0.840 39.300 38.460 -0.000 0.000 1.288 63 Y HN 0.500 nan 8.280 nan 0.000 0.575 64 E N 1.333 121.639 120.200 0.176 0.000 2.230 64 E HA -0.123 4.191 4.350 -0.061 0.000 0.192 64 E C -0.186 176.496 176.600 0.135 0.000 0.987 64 E CA 0.500 56.969 56.400 0.114 0.000 0.841 64 E CB 0.181 29.916 29.700 0.058 0.000 0.783 64 E HN 0.609 nan 8.360 nan 0.000 0.481 65 D N 1.133 121.659 120.400 0.210 0.000 2.374 65 D HA 0.069 4.673 4.640 -0.061 0.000 0.240 65 D C -0.053 176.275 176.300 0.047 0.000 1.229 65 D CA 0.118 54.181 54.000 0.105 0.000 0.895 65 D CB 0.799 41.657 40.800 0.097 0.000 1.046 65 D HN 0.038 nan 8.370 nan 0.000 0.498 66 G N 2.757 111.577 108.800 0.033 0.000 3.636 66 G HA2 0.094 4.018 3.960 -0.061 0.000 0.260 66 G HA3 0.094 4.018 3.960 -0.061 0.000 0.260 66 G C 0.983 175.878 174.900 -0.010 0.000 1.014 66 G CA -0.213 44.894 45.100 0.012 0.000 1.797 66 G HN 0.330 nan 8.290 nan 0.000 0.637 67 T N 0.266 114.802 114.554 -0.032 0.000 3.207 67 T HA 0.037 4.351 4.350 -0.061 0.000 0.229 67 T C 2.550 177.226 174.700 -0.041 0.000 0.999 67 T CA 1.564 63.643 62.100 -0.034 0.000 1.386 67 T CB -0.180 68.661 68.868 -0.045 0.000 1.130 67 T HN 0.464 nan 8.240 nan 0.000 0.435 68 T N -0.601 113.917 114.554 -0.060 0.000 3.499 68 T HA 0.218 4.531 4.350 -0.061 0.000 0.227 68 T C 2.272 176.933 174.700 -0.064 0.000 0.946 68 T CA 0.475 62.543 62.100 -0.053 0.000 1.368 68 T CB -0.664 68.172 68.868 -0.053 0.000 1.227 68 T HN 0.119 nan 8.240 nan 0.000 0.398 69 S N 2.553 118.198 115.700 -0.092 0.000 2.348 69 S HA 0.198 4.632 4.470 -0.061 0.000 0.219 69 S C -1.416 173.112 174.600 -0.119 0.000 1.033 69 S CA 0.368 58.510 58.200 -0.097 0.000 0.974 69 S CB -0.970 62.161 63.200 -0.115 0.000 0.868 69 S HN 0.620 nan 8.310 nan 0.000 0.459 70 P HA 0.479 nan 4.420 nan 0.000 0.274 70 P C 0.424 177.689 177.300 -0.057 0.000 1.231 70 P CA 0.377 63.331 63.100 -0.243 0.000 0.790 70 P CB 1.157 32.423 31.700 -0.724 0.000 0.951 71 G N 0.743 109.575 108.800 0.053 0.000 1.876 71 G HA2 0.021 3.945 3.960 -0.061 0.000 0.059 71 G HA3 0.021 3.945 3.960 -0.061 0.000 0.059 71 G C -1.453 173.486 174.900 0.064 0.000 0.755 71 G CA -0.521 44.610 45.100 0.053 0.000 1.092 71 G HN 0.509 nan 8.290 nan 0.000 0.322 72 L N 2.443 123.691 121.223 0.041 0.000 2.322 72 L HA 0.593 4.897 4.340 -0.061 0.000 0.279 72 L C 0.849 177.742 176.870 0.038 0.000 1.036 72 L CA -0.620 54.242 54.840 0.037 0.000 0.807 72 L CB 1.822 43.895 42.059 0.023 0.000 1.226 72 L HN 0.806 nan 8.230 nan 0.000 0.433 73 K N 0.000 120.422 120.400 0.037 0.000 2.780 73 K HA 0.000 4.284 4.320 -0.061 0.000 0.191 73 K CA 0.000 56.308 56.287 0.034 0.000 0.838 73 K CB 0.000 32.518 32.500 0.031 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543