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 1p3h_1_I DATA FIRST_RESID 2 DATA SEQUENCE KVNIKPLEDK ILVQANEAET TTASGLVIPD TAKEKPQEGT VVAVGPGRWD DATA SEQUENCE EDGEKRIPLD VAEGDTVIYS KYGGTEIKYN GEEYLILSAR DVLAVVSK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.647 176.600 0.079 0.000 0.988 2 K CA 0.000 56.354 56.287 0.111 0.000 0.838 2 K CB 0.000 32.536 32.500 0.060 0.000 1.064 3 V N 0.086 120.049 119.914 0.082 0.000 2.713 3 V HA 0.811 4.931 4.120 0.000 0.000 0.307 3 V C -0.279 175.759 176.094 -0.093 0.000 1.052 3 V CA -0.687 61.584 62.300 -0.049 0.000 0.967 3 V CB 1.714 33.445 31.823 -0.154 0.000 1.019 3 V HN 0.640 nan 8.190 nan 0.000 0.459 4 N N 2.416 121.051 118.700 -0.107 0.000 2.295 4 N HA 0.456 5.196 4.740 0.000 0.000 0.293 4 N C -1.147 174.277 175.510 -0.144 0.000 1.040 4 N CA -0.655 52.324 53.050 -0.119 0.000 0.840 4 N CB 2.374 40.822 38.487 -0.065 0.000 1.468 4 N HN 0.752 nan 8.380 nan 0.000 0.478 5 I N 1.450 121.908 120.570 -0.186 0.000 2.416 5 I HA 0.131 4.301 4.170 0.000 0.000 0.288 5 I C 0.130 176.174 176.117 -0.123 0.000 1.051 5 I CA -0.333 60.864 61.300 -0.171 0.000 1.375 5 I CB 0.614 38.482 38.000 -0.220 0.000 1.407 5 I HN 0.310 nan 8.210 nan 0.000 0.516 6 K N 7.266 127.609 120.400 -0.096 0.000 2.473 6 K HA 0.412 4.732 4.320 0.000 0.000 0.246 6 K C -2.435 174.124 176.600 -0.068 0.000 1.011 6 K CA -1.548 54.695 56.287 -0.074 0.000 0.984 6 K CB 0.697 33.162 32.500 -0.059 0.000 1.250 6 K HN 0.261 nan 8.250 nan 0.000 0.454 7 P HA -0.009 nan 4.420 nan 0.000 0.267 7 P C -0.641 176.627 177.300 -0.054 0.000 1.200 7 P CA -0.037 63.026 63.100 -0.062 0.000 0.772 7 P CB 0.584 32.245 31.700 -0.064 0.000 0.855 8 L N 1.631 122.827 121.223 -0.046 0.000 2.358 8 L HA 0.304 4.644 4.340 0.000 0.000 0.268 8 L C 1.078 177.922 176.870 -0.043 0.000 1.032 8 L CA -0.757 54.060 54.840 -0.038 0.000 0.805 8 L CB 0.827 42.874 42.059 -0.021 0.000 1.253 8 L HN 0.440 nan 8.230 nan 0.000 0.452 9 E N 1.021 121.192 120.200 -0.048 0.000 3.304 9 E HA -0.316 4.035 4.350 0.000 0.000 0.365 9 E C 0.087 176.640 176.600 -0.079 0.000 1.512 9 E CA 2.065 58.428 56.400 -0.062 0.000 1.642 9 E CB -0.555 29.131 29.700 -0.024 0.000 1.738 9 E HN 0.963 nan 8.360 nan 0.000 0.483 10 D N 1.108 121.472 120.400 -0.059 0.000 2.587 10 D HA 0.154 4.794 4.640 0.000 0.000 0.233 10 D C -0.430 175.842 176.300 -0.046 0.000 1.213 10 D CA 0.011 53.977 54.000 -0.057 0.000 0.827 10 D CB -0.208 40.564 40.800 -0.046 0.000 1.006 10 D HN 0.167 nan 8.370 nan 0.000 0.490 11 K N 0.553 120.924 120.400 -0.049 0.000 2.098 11 K HA 0.636 4.956 4.320 0.000 0.000 0.261 11 K C 0.359 176.925 176.600 -0.057 0.000 0.987 11 K CA -0.817 55.441 56.287 -0.049 0.000 0.916 11 K CB 1.976 34.448 32.500 -0.047 0.000 1.039 11 K HN 0.208 nan 8.250 nan 0.000 0.455 12 I N -1.549 118.983 120.570 -0.064 0.000 2.934 12 I HA 0.488 4.658 4.170 0.000 0.000 0.306 12 I C -1.453 174.618 176.117 -0.077 0.000 1.110 12 I CA -1.478 59.782 61.300 -0.068 0.000 1.019 12 I CB 1.546 39.506 38.000 -0.067 0.000 1.227 12 I HN 0.320 nan 8.210 nan 0.000 0.434 13 L N 4.476 125.661 121.223 -0.064 0.000 2.296 13 L HA 0.703 5.044 4.340 0.000 0.000 0.286 13 L C -0.946 175.913 176.870 -0.018 0.000 1.023 13 L CA -0.318 54.494 54.840 -0.046 0.000 0.812 13 L CB 1.529 43.550 42.059 -0.063 0.000 1.223 13 L HN 0.542 nan 8.230 nan 0.000 0.421 14 V N 4.611 124.509 119.914 -0.026 0.000 2.628 14 V HA 0.429 4.550 4.120 0.000 0.000 0.306 14 V C -0.368 175.766 176.094 0.067 0.000 1.045 14 V CA -0.689 61.582 62.300 -0.048 0.000 0.905 14 V CB 1.830 33.462 31.823 -0.319 0.000 0.997 14 V HN 0.746 nan 8.190 nan 0.000 0.436 15 Q N 2.593 122.428 119.800 0.060 0.000 2.360 15 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 15 Q C -0.034 175.939 176.000 -0.045 0.000 0.975 15 Q CA -0.583 55.182 55.803 -0.062 0.000 0.912 15 Q CB 1.346 30.043 28.738 -0.069 0.000 1.212 15 Q HN 0.944 nan 8.270 nan 0.000 0.452 16 A N 4.236 127.021 122.820 -0.058 0.000 2.522 16 A HA 0.031 4.351 4.320 0.000 0.000 0.256 16 A C 0.033 177.608 177.584 -0.015 0.000 1.086 16 A CA -0.001 52.057 52.037 0.034 0.000 0.763 16 A CB -0.012 19.011 19.000 0.039 0.000 1.024 16 A HN 0.918 nan 8.150 nan 0.000 0.502 17 N N 0.455 119.168 118.700 0.022 0.000 2.236 17 N HA 0.130 4.870 4.740 0.000 0.000 0.196 17 N C -0.218 175.290 175.510 -0.003 0.000 1.114 17 N CA 0.311 53.360 53.050 -0.002 0.000 0.859 17 N CB 0.344 38.837 38.487 0.010 0.000 0.982 17 N HN 0.890 nan 8.380 nan 0.000 0.493 18 E N 0.698 120.901 120.200 0.005 0.000 2.384 18 E HA 0.397 4.747 4.350 0.000 0.000 0.266 18 E C -0.452 176.143 176.600 -0.008 0.000 1.012 18 E CA -0.486 55.911 56.400 -0.004 0.000 0.901 18 E CB 0.786 30.485 29.700 -0.002 0.000 0.967 18 E HN 0.105 nan 8.360 nan 0.000 0.435 19 A N 3.662 126.476 122.820 -0.011 0.000 2.324 19 A HA 0.321 4.641 4.320 0.000 0.000 0.330 19 A C -0.352 177.227 177.584 -0.008 0.000 1.165 19 A CA -0.877 51.154 52.037 -0.010 0.000 0.813 19 A CB 0.592 19.586 19.000 -0.011 0.000 1.197 19 A HN 0.782 nan 8.150 nan 0.000 0.484 20 E N 0.404 120.600 120.200 -0.006 0.000 2.404 20 E HA 0.270 4.620 4.350 0.000 0.000 0.261 20 E C -0.252 176.345 176.600 -0.005 0.000 1.074 20 E CA 0.229 56.627 56.400 -0.004 0.000 0.917 20 E CB 0.692 30.391 29.700 -0.002 0.000 0.965 20 E HN 0.511 nan 8.360 nan 0.000 0.433 21 T N 1.388 115.939 114.554 -0.005 0.000 2.779 21 T HA 0.167 4.517 4.350 0.000 0.000 0.280 21 T C -0.308 174.390 174.700 -0.004 0.000 0.987 21 T CA -0.513 61.584 62.100 -0.005 0.000 0.966 21 T CB 1.237 70.100 68.868 -0.007 0.000 0.933 21 T HN 0.406 nan 8.240 nan 0.000 0.442 22 T N 3.216 117.768 114.554 -0.004 0.000 2.849 22 T HA 0.559 4.909 4.350 0.000 0.000 0.284 22 T C 0.467 175.165 174.700 -0.003 0.000 1.004 22 T CA -0.422 61.676 62.100 -0.003 0.000 1.021 22 T CB 0.427 69.293 68.868 -0.003 0.000 1.013 22 T HN 0.853 nan 8.240 nan 0.000 0.527 23 T N 0.813 115.365 114.554 -0.002 0.000 2.936 23 T HA 0.628 4.978 4.350 0.000 0.000 0.282 23 T C 1.579 176.277 174.700 -0.002 0.000 1.003 23 T CA -0.413 61.685 62.100 -0.002 0.000 1.005 23 T CB 0.963 69.830 68.868 -0.002 0.000 1.097 23 T HN 0.645 nan 8.240 nan 0.000 0.532 24 A N 0.729 123.547 122.820 -0.003 0.000 2.131 24 A HA -0.004 4.316 4.320 0.000 0.000 0.220 24 A C 2.322 179.905 177.584 -0.002 0.000 1.158 24 A CA 1.552 53.588 52.037 -0.002 0.000 0.665 24 A CB -1.186 17.812 19.000 -0.002 0.000 0.795 24 A HN 0.751 nan 8.150 nan 0.000 0.460 25 S N -2.409 113.290 115.700 -0.002 0.000 2.439 25 S HA 0.358 4.828 4.470 0.000 0.000 0.224 25 S C 1.575 176.174 174.600 -0.001 0.000 1.029 25 S CA 0.997 59.196 58.200 -0.001 0.000 0.946 25 S CB 0.339 63.538 63.200 -0.001 0.000 0.797 25 S HN 1.369 nan 8.310 nan 0.000 0.504 26 G N 0.528 109.327 108.800 -0.001 0.000 2.705 26 G HA2 -0.121 3.839 3.960 0.000 0.000 0.193 26 G HA3 -0.121 3.839 3.960 0.000 0.000 0.193 26 G C 0.042 174.942 174.900 -0.001 0.000 1.015 26 G CA -0.530 44.569 45.100 -0.001 0.000 0.743 26 G HN 0.330 nan 8.290 nan 0.000 0.476 27 L N 1.327 122.550 121.223 -0.000 0.000 2.492 27 L HA 0.461 4.801 4.340 0.000 0.000 0.280 27 L C 0.539 177.410 176.870 0.000 0.000 1.240 27 L CA -0.126 54.714 54.840 0.000 0.000 0.831 27 L CB 0.685 42.744 42.059 0.001 0.000 1.100 27 L HN -0.006 nan 8.230 nan 0.000 0.505 28 V N 2.555 122.470 119.914 0.001 0.000 2.604 28 V HA 0.381 4.501 4.120 0.000 0.000 0.305 28 V C -0.338 175.757 176.094 0.002 0.000 1.043 28 V CA -0.362 61.939 62.300 0.001 0.000 0.888 28 V CB 1.933 33.757 31.823 0.001 0.000 0.995 28 V HN 0.433 nan 8.190 nan 0.000 0.429 29 I N 6.533 127.104 120.570 0.002 0.000 2.555 29 I HA 0.371 4.541 4.170 0.000 0.000 0.275 29 I C -1.516 174.604 176.117 0.005 0.000 1.082 29 I CA -1.395 59.907 61.300 0.004 0.000 1.167 29 I CB 0.994 38.996 38.000 0.002 0.000 1.312 29 I HN 0.544 nan 8.210 nan 0.000 0.493 30 P HA 0.028 nan 4.420 nan 0.000 0.271 30 P C -0.475 176.833 177.300 0.013 0.000 1.238 30 P CA -0.123 62.983 63.100 0.011 0.000 0.794 30 P CB 0.943 32.651 31.700 0.014 0.000 0.959 31 D N -0.032 120.379 120.400 0.017 0.000 2.518 31 D HA 0.079 4.719 4.640 0.000 0.000 0.230 31 D C 1.355 177.675 176.300 0.034 0.000 1.138 31 D CA -0.281 53.732 54.000 0.022 0.000 0.964 31 D CB 0.122 40.934 40.800 0.019 0.000 1.011 31 D HN 0.344 nan 8.370 nan 0.000 0.517 32 T N 0.466 115.040 114.554 0.033 0.000 2.674 32 T HA -0.187 4.163 4.350 0.000 0.000 0.265 32 T C 1.955 176.691 174.700 0.061 0.000 1.039 32 T CA 1.018 63.143 62.100 0.042 0.000 1.150 32 T CB -0.427 68.461 68.868 0.033 0.000 0.864 32 T HN 0.236 nan 8.240 nan 0.000 0.427 33 A N 1.590 124.445 122.820 0.057 0.000 2.234 33 A HA 0.042 4.362 4.320 0.000 0.000 0.216 33 A C 1.319 178.977 177.584 0.123 0.000 1.167 33 A CA 1.208 53.292 52.037 0.078 0.000 0.698 33 A CB -1.005 18.017 19.000 0.037 0.000 0.779 33 A HN 0.696 nan 8.150 nan 0.000 0.475 34 K N -1.033 119.431 120.400 0.107 0.000 3.012 34 K HA -0.244 4.076 4.320 0.000 0.000 0.259 34 K C 0.697 177.377 176.600 0.133 0.000 0.989 34 K CA 1.136 57.503 56.287 0.134 0.000 0.728 34 K CB -1.172 31.439 32.500 0.184 0.000 1.260 34 K HN 0.954 nan 8.250 nan 0.000 0.480 35 E N -0.034 120.200 120.200 0.056 0.000 2.400 35 E HA -0.016 4.334 4.350 0.000 0.000 0.195 35 E C 0.513 177.110 176.600 -0.005 0.000 1.012 35 E CA -0.060 56.342 56.400 0.004 0.000 0.875 35 E CB 0.209 29.884 29.700 -0.041 0.000 0.859 35 E HN 0.227 nan 8.360 nan 0.000 0.498 36 K N 3.237 123.635 120.400 -0.003 0.000 2.297 36 K HA 0.183 4.503 4.320 0.000 0.000 0.286 36 K C -2.205 174.363 176.600 -0.053 0.000 1.053 36 K CA -2.347 53.923 56.287 -0.028 0.000 0.940 36 K CB 0.818 33.302 32.500 -0.027 0.000 1.019 36 K HN -0.106 nan 8.250 nan 0.000 0.475 37 P HA 0.014 nan 4.420 nan 0.000 0.272 37 P C -1.057 176.091 177.300 -0.253 0.000 1.240 37 P CA -0.063 62.942 63.100 -0.159 0.000 0.791 37 P CB 1.027 32.654 31.700 -0.122 0.000 0.978 38 Q N -0.483 119.003 119.800 -0.524 0.000 2.683 38 Q HA 0.442 4.782 4.340 0.000 0.000 0.302 38 Q C -0.837 174.806 176.000 -0.594 0.000 1.042 38 Q CA -0.813 54.673 55.803 -0.529 0.000 0.773 38 Q CB 2.216 30.655 28.738 -0.499 0.000 1.508 38 Q HN 0.474 nan 8.270 nan 0.000 0.459 39 E N -0.512 119.526 120.200 -0.269 0.000 2.222 39 E HA 0.667 5.017 4.350 0.000 0.000 0.267 39 E C -1.183 175.486 176.600 0.116 0.000 0.884 39 E CA -0.471 55.887 56.400 -0.069 0.000 0.764 39 E CB 1.694 31.374 29.700 -0.034 0.000 1.169 39 E HN 0.730 nan 8.360 nan 0.000 0.413 40 G N 1.364 110.327 108.800 0.271 0.000 2.682 40 G HA2 0.435 4.395 3.960 0.000 0.000 0.303 40 G HA3 0.435 4.395 3.960 0.000 0.000 0.303 40 G C -1.264 173.722 174.900 0.143 0.000 1.341 40 G CA -0.483 44.763 45.100 0.243 0.000 0.784 40 G HN 0.392 nan 8.290 nan 0.000 0.497 41 T N 0.432 115.036 114.554 0.085 0.000 2.824 41 T HA 0.499 4.849 4.350 0.000 0.000 0.282 41 T C -0.131 174.594 174.700 0.041 0.000 0.993 41 T CA -0.310 61.824 62.100 0.057 0.000 0.967 41 T CB 1.777 70.673 68.868 0.046 0.000 0.960 41 T HN 0.452 nan 8.240 nan 0.000 0.441 42 V N 4.275 124.206 119.914 0.028 0.000 2.479 42 V HA 0.061 4.181 4.120 0.000 0.000 0.281 42 V C 1.127 177.237 176.094 0.026 0.000 1.031 42 V CA 0.191 62.497 62.300 0.010 0.000 1.038 42 V CB 0.745 32.568 31.823 0.000 0.000 0.981 42 V HN 0.862 nan 8.190 nan 0.000 0.478 43 V N 3.799 123.735 119.914 0.037 0.000 3.085 43 V HA 0.455 4.575 4.120 0.000 0.000 0.245 43 V C 0.770 176.868 176.094 0.007 0.000 1.114 43 V CA 1.151 63.480 62.300 0.048 0.000 1.108 43 V CB 0.384 32.275 31.823 0.112 0.000 0.798 43 V HN 0.929 nan 8.190 nan 0.000 0.471 44 A N 0.165 122.976 122.820 -0.015 0.000 2.574 44 A HA 0.735 5.055 4.320 0.000 0.000 0.297 44 A C -1.121 176.438 177.584 -0.042 0.000 1.062 44 A CA -0.211 51.805 52.037 -0.035 0.000 0.686 44 A CB 2.010 20.977 19.000 -0.055 0.000 1.285 44 A HN 0.591 nan 8.150 nan 0.000 0.403 45 V N -0.310 119.578 119.914 -0.044 0.000 2.914 45 V HA 0.991 5.111 4.120 0.000 0.000 0.314 45 V C 0.504 176.563 176.094 -0.058 0.000 1.084 45 V CA -0.070 62.200 62.300 -0.050 0.000 0.963 45 V CB 1.328 33.124 31.823 -0.044 0.000 1.025 45 V HN 1.690 nan 8.190 nan 0.000 0.432 46 G N 1.653 110.415 108.800 -0.064 0.000 2.616 46 G HA2 0.525 4.486 3.960 0.000 0.000 0.268 46 G HA3 0.525 4.486 3.960 0.000 0.000 0.268 46 G C -1.120 173.724 174.900 -0.093 0.000 1.213 46 G CA -0.730 44.325 45.100 -0.074 0.000 0.926 46 G HN 0.720 nan 8.290 nan 0.000 0.523 47 P HA 0.105 nan 4.420 nan 0.000 0.221 47 P C 0.859 178.038 177.300 -0.202 0.000 1.150 47 P CA 1.456 64.461 63.100 -0.159 0.000 0.800 47 P CB 0.213 31.800 31.700 -0.189 0.000 0.787 48 G N -0.320 108.365 108.800 -0.193 0.000 2.459 48 G HA2 -0.080 3.880 3.960 0.000 0.000 0.685 48 G HA3 -0.080 3.880 3.960 0.000 0.000 0.685 48 G C -1.164 173.586 174.900 -0.250 0.000 1.303 48 G CA -1.020 43.966 45.100 -0.190 0.000 0.907 48 G HN 0.160 nan 8.290 nan 0.000 0.632 49 R N -0.741 119.657 120.500 -0.169 0.000 2.490 49 R HA 0.431 4.772 4.340 0.000 0.000 0.278 49 R C 0.065 176.277 176.300 -0.146 0.000 1.069 49 R CA -0.311 55.713 56.100 -0.126 0.000 1.080 49 R CB 0.842 31.129 30.300 -0.022 0.000 1.030 49 R HN 0.544 nan 8.270 nan 0.000 0.491 50 W N 1.909 123.206 121.300 -0.005 0.000 2.126 50 W HA -0.023 4.637 4.660 0.000 0.000 0.346 50 W C 0.779 177.297 176.519 -0.002 0.000 1.279 50 W CA -0.270 57.072 57.345 -0.004 0.000 1.259 50 W CB 0.349 29.807 29.460 -0.004 0.000 1.133 50 W HN 0.617 nan 8.180 nan 0.000 0.592 51 D N -0.152 120.442 120.400 0.323 0.000 2.440 51 D HA 0.021 4.661 4.640 0.000 0.000 0.269 51 D C 0.771 177.156 176.300 0.141 0.000 1.249 51 D CA -0.139 53.965 54.000 0.174 0.000 1.055 51 D CB 0.104 40.986 40.800 0.136 0.000 1.104 51 D HN 0.561 nan 8.370 nan 0.000 0.561 52 E N -0.677 119.573 120.200 0.084 0.000 2.038 52 E HA -0.162 4.188 4.350 0.000 0.000 0.195 52 E C 0.875 177.494 176.600 0.032 0.000 1.000 52 E CA 1.353 57.784 56.400 0.052 0.000 0.803 52 E CB -0.123 29.598 29.700 0.035 0.000 0.750 52 E HN 0.464 nan 8.360 nan 0.000 0.448 53 D N -0.502 119.918 120.400 0.033 0.000 2.328 53 D HA 0.036 4.676 4.640 0.000 0.000 0.226 53 D C 0.848 177.133 176.300 -0.025 0.000 1.066 53 D CA 0.688 54.690 54.000 0.003 0.000 0.861 53 D CB 0.506 41.313 40.800 0.010 0.000 0.912 53 D HN 0.311 nan 8.370 nan 0.000 0.521 54 G N 2.506 111.303 108.800 -0.006 0.000 2.258 54 G HA2 -0.341 3.619 3.960 0.000 0.000 0.274 54 G HA3 -0.341 3.619 3.960 0.000 0.000 0.274 54 G C 0.887 175.713 174.900 -0.125 0.000 1.021 54 G CA 0.934 45.941 45.100 -0.155 0.000 0.798 54 G HN 0.552 nan 8.290 nan 0.000 0.507 55 E N -1.145 119.119 120.200 0.107 0.000 2.389 55 E HA 0.220 4.570 4.350 0.000 0.000 0.199 55 E C 0.950 177.744 176.600 0.322 0.000 0.978 55 E CA 0.428 56.916 56.400 0.147 0.000 0.912 55 E CB 0.648 30.395 29.700 0.078 0.000 0.907 55 E HN 0.418 nan 8.360 nan 0.000 0.494 56 K N 0.607 121.240 120.400 0.388 0.000 2.527 56 K HA 0.297 4.617 4.320 0.000 0.000 0.260 56 K C -1.082 175.576 176.600 0.097 0.000 0.937 56 K CA -0.848 55.585 56.287 0.245 0.000 0.826 56 K CB 1.906 34.473 32.500 0.111 0.000 1.359 56 K HN -0.180 nan 8.250 nan 0.000 0.434 57 R N 2.984 123.360 120.500 -0.207 0.000 2.357 57 R HA 0.343 4.683 4.340 0.000 0.000 0.296 57 R C -0.071 176.129 176.300 -0.167 0.000 1.052 57 R CA -0.471 55.401 56.100 -0.381 0.000 0.988 57 R CB 0.270 30.235 30.300 -0.559 0.000 1.025 57 R HN 0.574 nan 8.270 nan 0.000 0.469 58 I N 5.247 125.742 120.570 -0.126 0.000 2.363 58 I HA 0.135 4.305 4.170 0.000 0.000 0.292 58 I C -1.731 174.335 176.117 -0.084 0.000 1.075 58 I CA -1.831 59.427 61.300 -0.070 0.000 1.333 58 I CB 0.590 38.566 38.000 -0.039 0.000 1.415 58 I HN 0.147 nan 8.210 nan 0.000 0.502 59 P HA 0.062 nan 4.420 nan 0.000 0.265 59 P C -0.419 176.850 177.300 -0.051 0.000 1.187 59 P CA 0.058 63.118 63.100 -0.066 0.000 0.766 59 P CB 0.509 32.180 31.700 -0.047 0.000 0.820 60 L N 2.502 123.695 121.223 -0.051 0.000 2.421 60 L HA 0.206 4.546 4.340 0.000 0.000 0.263 60 L C 1.106 177.961 176.870 -0.026 0.000 1.122 60 L CA -0.138 54.679 54.840 -0.038 0.000 0.804 60 L CB 0.446 42.480 42.059 -0.043 0.000 1.150 60 L HN 0.333 nan 8.230 nan 0.000 0.457 61 D N 0.930 121.320 120.400 -0.016 0.000 2.358 61 D HA 0.119 4.759 4.640 0.000 0.000 0.224 61 D C -0.178 176.119 176.300 -0.004 0.000 1.123 61 D CA 0.372 54.367 54.000 -0.008 0.000 0.833 61 D CB 0.496 41.294 40.800 -0.002 0.000 0.946 61 D HN 0.237 nan 8.370 nan 0.000 0.505 62 V N -2.581 117.327 119.914 -0.009 0.000 2.823 62 V HA 0.949 5.069 4.120 0.000 0.000 0.312 62 V C -0.585 175.502 176.094 -0.011 0.000 1.072 62 V CA -1.118 61.179 62.300 -0.005 0.000 0.937 62 V CB 2.023 33.844 31.823 -0.003 0.000 1.013 62 V HN -0.026 nan 8.190 nan 0.000 0.430 63 A N 1.996 124.813 122.820 -0.006 0.000 2.479 63 A HA 0.817 5.137 4.320 0.000 0.000 0.296 63 A C -0.416 177.166 177.584 -0.003 0.000 1.121 63 A CA -0.888 51.144 52.037 -0.008 0.000 0.743 63 A CB 1.249 20.245 19.000 -0.007 0.000 1.323 63 A HN 0.973 nan 8.150 nan 0.000 0.415 64 E N -0.320 119.878 120.200 -0.004 0.000 2.442 64 E HA 0.347 4.697 4.350 0.000 0.000 0.262 64 E C 1.183 177.789 176.600 0.009 0.000 1.004 64 E CA 1.649 58.051 56.400 0.003 0.000 0.928 64 E CB 0.305 30.006 29.700 0.001 0.000 0.937 64 E HN 1.575 nan 8.360 nan 0.000 0.446 65 G N 2.700 111.510 108.800 0.017 0.000 2.225 65 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 65 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 65 G C -0.198 174.714 174.900 0.020 0.000 0.988 65 G CA 0.034 45.146 45.100 0.019 0.000 0.625 65 G HN 0.568 nan 8.290 nan 0.000 0.527 66 D N 1.506 121.918 120.400 0.019 0.000 2.389 66 D HA 0.483 5.123 4.640 0.000 0.000 0.247 66 D C 0.481 176.803 176.300 0.035 0.000 1.128 66 D CA 0.618 54.632 54.000 0.023 0.000 0.884 66 D CB 1.058 41.870 40.800 0.020 0.000 1.194 66 D HN 0.092 nan 8.370 nan 0.000 0.441 67 T N 1.706 116.283 114.554 0.038 0.000 2.771 67 T HA 0.465 4.815 4.350 0.000 0.000 0.291 67 T C 0.217 174.956 174.700 0.065 0.000 0.954 67 T CA -0.621 61.510 62.100 0.052 0.000 1.045 67 T CB 0.727 69.618 68.868 0.039 0.000 0.917 67 T HN 0.215 nan 8.240 nan 0.000 0.484 68 V N 1.419 121.396 119.914 0.106 0.000 3.102 68 V HA 0.732 4.852 4.120 0.000 0.000 0.312 68 V C -0.755 175.445 176.094 0.176 0.000 1.135 68 V CA -1.313 61.066 62.300 0.132 0.000 1.022 68 V CB 1.881 33.792 31.823 0.147 0.000 1.056 68 V HN 0.787 nan 8.190 nan 0.000 0.436 69 I N 3.269 123.912 120.570 0.121 0.000 2.378 69 I HA 0.698 4.868 4.170 0.000 0.000 0.291 69 I C -0.776 175.396 176.117 0.092 0.000 0.992 69 I CA -0.513 60.797 61.300 0.017 0.000 1.154 69 I CB 1.572 39.562 38.000 -0.016 0.000 1.315 69 I HN 0.945 nan 8.210 nan 0.000 0.448 70 Y N 2.980 123.290 120.300 0.017 0.000 2.655 70 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 70 Y C -0.667 175.252 175.900 0.031 0.000 1.154 70 Y CA -1.484 56.630 58.100 0.023 0.000 1.055 70 Y CB 0.853 39.327 38.460 0.024 0.000 1.295 70 Y HN 0.459 nan 8.280 nan 0.000 0.465 71 S N 0.516 116.345 115.700 0.215 0.000 2.457 71 S HA 0.384 4.854 4.470 0.000 0.000 0.289 71 S C 0.019 174.796 174.600 0.294 0.000 1.163 71 S CA -0.909 57.389 58.200 0.164 0.000 1.078 71 S CB 1.656 64.947 63.200 0.152 0.000 0.987 71 S HN 0.806 nan 8.310 nan 0.000 0.482 72 K N 0.952 121.496 120.400 0.241 0.000 2.288 72 K HA -0.015 4.305 4.320 0.000 0.000 0.201 72 K C 0.073 176.788 176.600 0.191 0.000 1.048 72 K CA 0.386 56.826 56.287 0.255 0.000 0.956 72 K CB -0.178 32.437 32.500 0.191 0.000 0.746 72 K HN 0.708 nan 8.250 nan 0.000 0.461 73 Y N 1.394 121.739 120.300 0.075 0.000 2.811 73 Y HA -0.062 4.488 4.550 0.000 0.000 0.334 73 Y C 1.402 177.330 175.900 0.048 0.000 1.247 73 Y CA 1.267 59.397 58.100 0.050 0.000 1.526 73 Y CB 0.238 38.721 38.460 0.037 0.000 1.284 73 Y HN 0.445 nan 8.280 nan 0.000 0.586 74 G N 2.942 111.395 108.800 -0.579 0.000 2.212 74 G HA2 -0.273 3.687 3.960 0.000 0.000 0.266 74 G HA3 -0.273 3.687 3.960 0.000 0.000 0.266 74 G C 0.603 175.408 174.900 -0.158 0.000 0.978 74 G CA 0.301 45.171 45.100 -0.383 0.000 0.632 74 G HN 1.265 nan 8.290 nan 0.000 0.537 75 G N -0.930 107.821 108.800 -0.081 0.000 2.599 75 G HA2 0.566 4.526 3.960 0.000 0.000 0.264 75 G HA3 0.566 4.526 3.960 0.000 0.000 0.264 75 G C -0.239 174.640 174.900 -0.035 0.000 1.200 75 G CA 0.707 45.787 45.100 -0.033 0.000 0.896 75 G HN 0.663 nan 8.290 nan 0.000 0.536 76 T N 0.423 114.963 114.554 -0.023 0.000 2.841 76 T HA 0.325 4.675 4.350 0.000 0.000 0.285 76 T C -0.266 174.440 174.700 0.010 0.000 0.991 76 T CA -0.448 61.644 62.100 -0.014 0.000 0.966 76 T CB 1.812 70.665 68.868 -0.025 0.000 0.962 76 T HN 0.609 nan 8.240 nan 0.000 0.438 77 E N 3.438 123.652 120.200 0.024 0.000 2.331 77 E HA 0.371 4.721 4.350 0.000 0.000 0.272 77 E C -0.890 175.744 176.600 0.058 0.000 1.036 77 E CA -0.457 55.972 56.400 0.049 0.000 0.864 77 E CB 0.493 30.220 29.700 0.046 0.000 1.035 77 E HN 0.358 nan 8.360 nan 0.000 0.408 78 I N 4.177 124.809 120.570 0.103 0.000 2.586 78 I HA 0.228 4.398 4.170 0.000 0.000 0.288 78 I C -0.578 175.674 176.117 0.226 0.000 1.147 78 I CA -0.594 60.777 61.300 0.118 0.000 1.047 78 I CB 1.711 39.753 38.000 0.070 0.000 1.244 78 I HN 0.543 nan 8.210 nan 0.000 0.429 79 K N 5.727 126.241 120.400 0.190 0.000 2.123 79 K HA 0.623 4.943 4.320 0.000 0.000 0.259 79 K C -1.400 175.406 176.600 0.343 0.000 0.960 79 K CA -0.772 55.658 56.287 0.239 0.000 0.872 79 K CB 2.524 35.107 32.500 0.138 0.000 1.079 79 K HN 0.542 nan 8.250 nan 0.000 0.440 80 Y N 1.760 122.177 120.300 0.195 0.000 2.262 80 Y HA 0.043 4.593 4.550 0.000 0.000 0.317 80 Y C -1.101 174.891 175.900 0.153 0.000 1.230 80 Y CA -0.633 57.555 58.100 0.147 0.000 1.166 80 Y CB 0.822 39.350 38.460 0.114 0.000 1.254 80 Y HN 0.837 nan 8.280 nan 0.000 0.405 81 N N 3.379 121.965 118.700 -0.189 0.000 2.815 81 N HA -0.170 4.570 4.740 0.000 0.000 0.249 81 N C 0.755 176.239 175.510 -0.043 0.000 1.114 81 N CA 1.711 54.647 53.050 -0.189 0.000 0.717 81 N CB -1.248 37.092 38.487 -0.245 0.000 1.074 81 N HN 1.354 nan 8.380 nan 0.000 0.555 82 G N -0.895 107.910 108.800 0.009 0.000 2.244 82 G HA2 -0.377 3.583 3.960 0.000 0.000 0.274 82 G HA3 -0.377 3.583 3.960 0.000 0.000 0.274 82 G C -0.045 174.855 174.900 -0.001 0.000 1.002 82 G CA 1.031 46.140 45.100 0.015 0.000 0.740 82 G HN 0.648 nan 8.290 nan 0.000 0.516 83 E N 0.285 120.493 120.200 0.012 0.000 2.197 83 E HA 0.537 4.888 4.350 0.000 0.000 0.281 83 E C 0.252 176.746 176.600 -0.176 0.000 0.995 83 E CA -0.520 55.808 56.400 -0.120 0.000 0.808 83 E CB 0.503 30.120 29.700 -0.137 0.000 1.093 83 E HN 0.421 nan 8.360 nan 0.000 0.394 84 E N 2.714 122.770 120.200 -0.241 0.000 2.283 84 E HA 0.235 4.585 4.350 0.000 0.000 0.278 84 E C -1.078 175.321 176.600 -0.335 0.000 1.027 84 E CA -0.208 56.103 56.400 -0.149 0.000 0.843 84 E CB 0.702 30.361 29.700 -0.067 0.000 1.062 84 E HN 0.439 nan 8.360 nan 0.000 0.401 85 Y N 1.653 121.974 120.300 0.034 0.000 2.602 85 Y HA 0.562 5.112 4.550 0.000 0.000 0.342 85 Y C -0.715 175.179 175.900 -0.010 0.000 1.029 85 Y CA -1.111 56.995 58.100 0.010 0.000 1.080 85 Y CB 1.459 39.923 38.460 0.007 0.000 1.284 85 Y HN 0.346 nan 8.280 nan 0.000 0.485 86 L N 2.381 123.682 121.223 0.131 0.000 2.436 86 L HA 0.626 4.966 4.340 0.000 0.000 0.268 86 L C -1.619 175.233 176.870 -0.030 0.000 0.974 86 L CA -0.401 54.453 54.840 0.025 0.000 0.826 86 L CB 1.588 43.628 42.059 -0.031 0.000 1.291 86 L HN 0.532 nan 8.230 nan 0.000 0.406 87 I N 6.366 126.917 120.570 -0.033 0.000 2.312 87 I HA 0.459 4.629 4.170 0.000 0.000 0.290 87 I C -0.484 175.595 176.117 -0.064 0.000 1.008 87 I CA -0.482 60.785 61.300 -0.055 0.000 1.226 87 I CB 0.941 38.912 38.000 -0.048 0.000 1.371 87 I HN 0.531 nan 8.210 nan 0.000 0.468 88 L N 2.540 123.713 121.223 -0.084 0.000 2.341 88 L HA 0.721 5.061 4.340 0.000 0.000 0.254 88 L C -0.398 176.440 176.870 -0.053 0.000 1.040 88 L CA -0.817 53.983 54.840 -0.067 0.000 0.837 88 L CB 1.890 43.901 42.059 -0.080 0.000 1.425 88 L HN 0.262 nan 8.230 nan 0.000 0.414 89 S N 0.185 115.868 115.700 -0.029 0.000 2.565 89 S HA 0.415 4.885 4.470 0.000 0.000 0.276 89 S C 1.129 175.722 174.600 -0.012 0.000 1.326 89 S CA -0.079 58.110 58.200 -0.019 0.000 1.045 89 S CB 1.580 64.777 63.200 -0.005 0.000 0.918 89 S HN 0.857 nan 8.310 nan 0.000 0.505 90 A N 2.624 125.434 122.820 -0.016 0.000 2.178 90 A HA -0.109 4.211 4.320 0.000 0.000 0.218 90 A C 2.001 179.592 177.584 0.010 0.000 1.157 90 A CA 0.990 53.021 52.037 -0.009 0.000 0.689 90 A CB -0.354 18.636 19.000 -0.018 0.000 0.787 90 A HN 0.814 nan 8.150 nan 0.000 0.465 91 R N -0.495 120.014 120.500 0.015 0.000 2.189 91 R HA -0.044 4.296 4.340 0.000 0.000 0.218 91 R C 0.457 176.785 176.300 0.047 0.000 1.074 91 R CA 1.081 57.198 56.100 0.028 0.000 0.991 91 R CB -0.142 30.174 30.300 0.027 0.000 0.883 91 R HN 0.356 nan 8.270 nan 0.000 0.457 92 D N 0.013 120.447 120.400 0.056 0.000 2.349 92 D HA 0.008 4.648 4.640 0.000 0.000 0.224 92 D C -0.101 176.273 176.300 0.124 0.000 1.029 92 D CA 0.441 54.497 54.000 0.094 0.000 0.879 92 D CB 0.368 41.233 40.800 0.107 0.000 0.906 92 D HN -0.102 nan 8.370 nan 0.000 0.528 93 V N 1.899 121.869 119.914 0.093 0.000 2.432 93 V HA 0.115 4.235 4.120 0.000 0.000 0.271 93 V C 1.546 177.690 176.094 0.084 0.000 1.046 93 V CA -0.182 62.187 62.300 0.114 0.000 0.945 93 V CB 1.505 33.371 31.823 0.072 0.000 0.992 93 V HN 0.008 nan 8.190 nan 0.000 0.471 94 L N 3.610 124.886 121.223 0.088 0.000 2.145 94 L HA 0.470 4.810 4.340 0.000 0.000 0.201 94 L C 0.992 177.887 176.870 0.040 0.000 1.075 94 L CA 1.225 56.096 54.840 0.053 0.000 0.773 94 L CB -0.103 41.978 42.059 0.038 0.000 0.936 94 L HN 0.772 nan 8.230 nan 0.000 0.451 95 A N -0.974 121.873 122.820 0.046 0.000 2.610 95 A HA 0.640 4.960 4.320 0.000 0.000 0.291 95 A C -1.450 176.159 177.584 0.042 0.000 1.086 95 A CA -0.414 51.644 52.037 0.034 0.000 0.677 95 A CB 1.464 20.477 19.000 0.022 0.000 1.278 95 A HN -0.204 nan 8.150 nan 0.000 0.414 96 V N 0.963 120.896 119.914 0.032 0.000 2.435 96 V HA 0.468 4.588 4.120 0.000 0.000 0.290 96 V C -0.328 175.781 176.094 0.025 0.000 1.030 96 V CA -0.518 61.801 62.300 0.033 0.000 0.881 96 V CB 1.498 33.336 31.823 0.025 0.000 0.983 96 V HN 0.651 nan 8.190 nan 0.000 0.445 97 V N 4.869 124.799 119.914 0.027 0.000 2.348 97 V HA 0.451 4.571 4.120 0.000 0.000 0.270 97 V C 0.357 176.461 176.094 0.017 0.000 1.037 97 V CA -0.244 62.068 62.300 0.019 0.000 0.872 97 V CB 1.299 33.133 31.823 0.018 0.000 1.002 97 V HN 1.002 nan 8.190 nan 0.000 0.464 98 S N 4.214 119.921 115.700 0.012 0.000 2.501 98 S HA 0.780 5.250 4.470 0.000 0.000 0.301 98 S C -0.473 174.132 174.600 0.008 0.000 1.096 98 S CA -1.102 57.105 58.200 0.011 0.000 1.063 98 S CB 2.162 65.367 63.200 0.009 0.000 1.042 98 S HN 0.489 nan 8.310 nan 0.000 0.494 99 K N 0.000 120.405 120.400 0.008 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.291 56.287 0.006 0.000 0.838 99 K CB 0.000 32.504 32.500 0.006 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543