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 3pyt_1_X DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.641 174.600 0.068 0.000 1.055 8 S CA 0.000 58.246 58.200 0.076 0.000 1.107 8 S CB 0.000 63.232 63.200 0.053 0.000 0.593 9 G N 0.226 109.056 108.800 0.050 0.000 2.625 9 G HA2 0.251 4.211 3.960 -0.000 0.000 0.215 9 G HA3 0.251 4.211 3.960 -0.000 0.000 0.215 9 G C -0.535 174.387 174.900 0.038 0.000 1.465 9 G CA -0.186 44.938 45.100 0.039 0.000 0.567 9 G HN 0.509 nan 8.290 nan 0.000 1.088 10 K N 0.266 120.693 120.400 0.045 0.000 2.370 10 K HA 0.379 4.699 4.320 -0.000 0.000 0.263 10 K C 0.636 177.276 176.600 0.067 0.000 0.983 10 K CA 0.509 56.828 56.287 0.053 0.000 0.873 10 K CB 0.184 32.718 32.500 0.057 0.000 0.979 10 K HN 0.189 nan 8.250 nan 0.000 0.529 11 R N -1.717 118.826 120.500 0.071 0.000 4.004 11 R HA -0.084 4.256 4.340 -0.000 0.000 0.210 11 R C -2.421 173.901 176.300 0.036 0.000 0.720 11 R CA -0.525 55.619 56.100 0.074 0.000 0.662 11 R CB -2.309 28.037 30.300 0.077 0.000 1.509 11 R HN 0.472 nan 8.270 nan 0.000 0.406 12 P HA -0.105 nan 4.420 nan 0.000 0.216 12 P C 1.545 178.926 177.300 0.135 0.000 1.150 12 P CA 1.110 64.212 63.100 0.003 0.000 0.843 12 P CB -0.067 31.601 31.700 -0.054 0.000 0.787 13 I N 0.262 120.938 120.570 0.178 0.000 2.109 13 I HA -0.267 3.903 4.170 -0.000 0.000 0.233 13 I C 0.704 176.884 176.117 0.105 0.000 1.005 13 I CA 1.481 62.882 61.300 0.168 0.000 1.294 13 I CB -1.037 36.953 38.000 -0.017 0.000 1.005 13 I HN -0.124 nan 8.210 nan 0.000 0.392 14 V N 0.073 120.019 119.914 0.053 0.000 6.413 14 V HA -0.145 3.975 4.120 -0.000 0.000 0.342 14 V C -0.037 176.065 176.094 0.015 0.000 0.454 14 V CA 0.478 62.803 62.300 0.041 0.000 0.688 14 V CB -3.035 28.823 31.823 0.058 0.000 0.279 14 V HN 1.064 nan 8.190 nan 0.000 1.086 15 A N 1.648 124.464 122.820 -0.007 0.000 2.499 15 A HA 0.651 4.971 4.320 -0.000 0.000 0.280 15 A C -0.046 177.532 177.584 -0.009 0.000 1.135 15 A CA -0.517 51.505 52.037 -0.023 0.000 0.744 15 A CB 0.795 19.753 19.000 -0.070 0.000 1.213 15 A HN 0.432 nan 8.150 nan 0.000 0.434 16 N N 0.962 119.658 118.700 -0.007 0.000 2.444 16 N HA 0.213 4.953 4.740 -0.000 0.000 0.255 16 N C 0.291 175.790 175.510 -0.019 0.000 1.255 16 N CA 0.170 53.217 53.050 -0.005 0.000 0.933 16 N CB 0.874 39.354 38.487 -0.012 0.000 1.143 16 N HN 0.693 nan 8.380 nan 0.000 0.453 17 S N 1.655 117.341 115.700 -0.023 0.000 2.498 17 S HA 0.159 4.629 4.470 -0.000 0.000 0.281 17 S C 0.605 175.119 174.600 -0.144 0.000 1.265 17 S CA -0.725 57.410 58.200 -0.108 0.000 1.071 17 S CB 0.190 63.286 63.200 -0.174 0.000 0.894 17 S HN 0.426 nan 8.310 nan 0.000 0.491 18 I N 0.624 121.108 120.570 -0.144 0.000 2.664 18 I HA 0.465 4.635 4.170 -0.000 0.000 0.308 18 I C -0.472 175.551 176.117 -0.156 0.000 0.984 18 I CA -0.865 60.364 61.300 -0.118 0.000 1.213 18 I CB 1.218 39.173 38.000 -0.075 0.000 1.379 18 I HN 0.636 nan 8.210 nan 0.000 0.501 19 Q N 4.271 124.001 119.800 -0.116 0.000 2.307 19 Q HA 0.601 4.941 4.340 -0.000 0.000 0.262 19 Q C -1.192 174.764 176.000 -0.074 0.000 0.961 19 Q CA -0.617 55.120 55.803 -0.111 0.000 0.882 19 Q CB 2.137 30.822 28.738 -0.088 0.000 1.264 19 Q HN 0.623 nan 8.270 nan 0.000 0.446 20 R N 1.064 121.524 120.500 -0.067 0.000 2.604 20 R HA 0.291 4.631 4.340 -0.000 0.000 0.270 20 R C -1.058 175.222 176.300 -0.032 0.000 1.052 20 R CA -0.828 55.246 56.100 -0.043 0.000 0.902 20 R CB 1.800 32.077 30.300 -0.039 0.000 1.233 20 R HN 0.620 nan 8.270 nan 0.000 0.455 21 R N 1.052 121.539 120.500 -0.023 0.000 2.539 21 R HA 0.387 4.727 4.340 -0.000 0.000 0.275 21 R C -0.318 175.975 176.300 -0.011 0.000 1.077 21 R CA -0.401 55.689 56.100 -0.016 0.000 1.097 21 R CB 0.839 31.131 30.300 -0.012 0.000 1.018 21 R HN 0.622 nan 8.270 nan 0.000 0.483 22 G N 2.774 111.569 108.800 -0.007 0.000 2.415 22 G HA2 0.277 4.237 3.960 -0.000 0.000 0.317 22 G HA3 0.277 4.237 3.960 -0.000 0.000 0.317 22 G C -0.659 174.240 174.900 -0.002 0.000 1.152 22 G CA -0.925 44.173 45.100 -0.003 0.000 0.956 22 G HN 0.640 nan 8.290 nan 0.000 0.458 23 K N 2.184 122.583 120.400 -0.002 0.000 2.389 23 K HA 0.698 5.018 4.320 -0.000 0.000 0.261 23 K C -0.101 176.499 176.600 -0.000 0.000 1.014 23 K CA -0.634 55.652 56.287 -0.001 0.000 0.920 23 K CB 2.071 34.569 32.500 -0.002 0.000 1.149 23 K HN 0.335 nan 8.250 nan 0.000 0.444 24 A N 4.456 127.277 122.820 0.001 0.000 2.409 24 A HA 0.279 4.599 4.320 -0.000 0.000 0.262 24 A C -0.618 176.967 177.584 0.001 0.000 1.113 24 A CA -0.514 51.523 52.037 0.001 0.000 0.790 24 A CB 0.281 19.282 19.000 0.002 0.000 1.046 24 A HN 0.830 nan 8.150 nan 0.000 0.496 25 K N 1.624 122.024 120.400 0.001 0.000 2.328 25 K HA 0.678 4.998 4.320 -0.000 0.000 0.246 25 K C -0.508 176.092 176.600 0.001 0.000 0.955 25 K CA -0.847 55.440 56.287 0.000 0.000 0.817 25 K CB 2.528 35.028 32.500 0.000 0.000 1.208 25 K HN 0.730 nan 8.250 nan 0.000 0.432 26 R N 2.062 122.563 120.500 0.000 0.000 2.532 26 R HA 0.234 4.574 4.340 -0.000 0.000 0.297 26 R C -1.255 175.045 176.300 0.000 0.000 0.984 26 R CA -0.209 55.891 56.100 0.001 0.000 0.884 26 R CB 1.408 31.708 30.300 0.001 0.000 1.182 26 R HN 0.987 nan 8.270 nan 0.000 0.442 27 E N 2.854 123.054 120.200 0.000 0.000 2.401 27 E HA 0.121 4.471 4.350 -0.000 0.000 0.276 27 E C -1.222 175.379 176.600 0.000 0.000 1.184 27 E CA -0.456 55.944 56.400 0.000 0.000 0.902 27 E CB 0.242 29.942 29.700 0.000 0.000 1.356 27 E HN 0.557 nan 8.360 nan 0.000 0.420 28 G N -0.323 108.478 108.800 0.000 0.000 2.549 28 G HA2 0.470 4.430 3.960 -0.000 0.000 0.219 28 G HA3 0.470 4.430 3.960 -0.000 0.000 0.219 28 G C 0.898 175.798 174.900 0.000 0.000 1.677 28 G CA 1.338 46.438 45.100 0.000 0.000 0.929 28 G HN 1.444 nan 8.290 nan 0.000 0.549 29 G N -2.169 106.631 108.800 0.000 0.000 2.797 29 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.195 29 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.195 29 G C 0.512 175.412 174.900 -0.000 0.000 1.026 29 G CA 0.535 45.635 45.100 -0.000 0.000 0.759 29 G HN 1.099 nan 8.290 nan 0.000 0.475 30 V N 1.268 121.182 119.914 -0.000 0.000 2.988 30 V HA 0.652 4.772 4.120 -0.000 0.000 0.356 30 V C 1.286 177.380 176.094 -0.000 0.000 1.380 30 V CA 0.988 63.288 62.300 -0.000 0.000 1.184 30 V CB 0.477 32.300 31.823 -0.000 0.000 1.204 30 V HN 1.088 nan 8.190 nan 0.000 0.530 31 G N -0.196 108.604 108.800 -0.000 0.000 3.601 31 G HA2 0.360 4.320 3.960 -0.000 0.000 0.192 31 G HA3 0.360 4.320 3.960 -0.000 0.000 0.192 31 G C -0.008 174.892 174.900 -0.000 0.000 1.184 31 G CA 0.534 45.634 45.100 -0.000 0.000 0.891 31 G HN 0.274 nan 8.290 nan 0.000 0.706 32 K N -1.160 119.240 120.400 -0.000 0.000 9.026 32 K HA 0.065 4.385 4.320 -0.000 0.000 1.043 32 K C -2.061 174.539 176.600 -0.000 0.000 0.881 32 K CA -0.452 55.835 56.287 -0.000 0.000 0.892 32 K CB -0.236 32.264 32.500 -0.000 0.000 1.710 32 K HN 0.173 nan 8.250 nan 0.000 0.797 33 K N 1.674 122.074 120.400 -0.000 0.000 2.545 33 K HA 0.203 4.523 4.320 -0.000 0.000 0.291 33 K C -1.379 175.220 176.600 -0.000 0.000 1.093 33 K CA 0.111 56.398 56.287 -0.000 0.000 1.012 33 K CB 0.906 33.406 32.500 -0.000 0.000 1.354 33 K HN 0.749 nan 8.250 nan 0.000 0.460 34 T N -0.765 113.789 114.554 -0.000 0.000 2.678 34 T HA 0.710 5.060 4.350 -0.000 0.000 0.260 34 T C 0.477 175.177 174.700 -0.000 0.000 0.932 34 T CA 0.083 62.183 62.100 -0.000 0.000 1.043 34 T CB 1.524 70.392 68.868 -0.000 0.000 1.413 34 T HN 0.603 nan 8.240 nan 0.000 0.568 35 T N -3.910 110.644 114.554 -0.000 0.000 2.565 35 T HA 0.714 5.064 4.350 -0.000 0.000 0.253 35 T C 0.241 174.941 174.700 0.000 0.000 0.868 35 T CA -0.321 61.779 62.100 -0.000 0.000 1.213 35 T CB 0.905 69.773 68.868 -0.001 0.000 1.518 35 T HN 2.107 nan 8.240 nan 0.000 0.474 36 G N 0.588 109.388 108.800 -0.000 0.000 2.525 36 G HA2 0.201 4.161 3.960 -0.000 0.000 0.234 36 G HA3 0.201 4.161 3.960 -0.000 0.000 0.234 36 G C -0.629 174.271 174.900 -0.000 0.000 3.352 36 G CA -0.645 44.455 45.100 0.000 0.000 0.863 36 G HN 0.799 nan 8.290 nan 0.000 0.529 37 I N 1.187 121.756 120.570 -0.001 0.000 2.823 37 I HA 0.622 4.792 4.170 -0.000 0.000 0.290 37 I C 0.517 176.633 176.117 -0.002 0.000 1.091 37 I CA 0.254 61.553 61.300 -0.002 0.000 1.365 37 I CB 1.491 39.489 38.000 -0.003 0.000 1.427 37 I HN 0.681 nan 8.210 nan 0.000 0.583 38 S N 4.170 119.868 115.700 -0.003 0.000 2.639 38 S HA 0.236 4.706 4.470 -0.000 0.000 0.319 38 S C -0.945 173.653 174.600 -0.004 0.000 0.991 38 S CA -1.206 56.993 58.200 -0.003 0.000 0.858 38 S CB 0.612 63.812 63.200 -0.000 0.000 1.068 38 S HN 0.495 nan 8.310 nan 0.000 0.458 39 K N 1.852 122.248 120.400 -0.007 0.000 2.230 39 K HA 0.526 4.846 4.320 -0.000 0.000 0.253 39 K C 0.310 176.903 176.600 -0.012 0.000 1.008 39 K CA -0.490 55.790 56.287 -0.012 0.000 0.910 39 K CB 0.311 32.803 32.500 -0.015 0.000 0.994 39 K HN 0.708 nan 8.250 nan 0.000 0.495 40 R N 1.468 121.955 120.500 -0.022 0.000 2.824 40 R HA 0.157 4.497 4.340 -0.000 0.000 0.267 40 R C -1.911 174.355 176.300 -0.057 0.000 1.035 40 R CA -0.763 55.324 56.100 -0.023 0.000 0.887 40 R CB 0.949 31.246 30.300 -0.005 0.000 1.262 40 R HN 0.732 nan 8.270 nan 0.000 0.487 41 R N 1.557 122.009 120.500 -0.080 0.000 2.459 41 R HA 0.276 4.616 4.340 -0.000 0.000 0.281 41 R C -0.798 175.344 176.300 -0.263 0.000 1.050 41 R CA -0.097 55.869 56.100 -0.223 0.000 1.055 41 R CB 0.995 31.116 30.300 -0.299 0.000 1.045 41 R HN 0.650 nan 8.270 nan 0.000 0.495 42 Q N 3.145 122.725 119.800 -0.366 0.000 2.337 42 Q HA 0.226 4.566 4.340 -0.000 0.000 0.260 42 Q C -1.681 174.179 176.000 -0.233 0.000 0.982 42 Q CA -0.568 55.113 55.803 -0.202 0.000 0.734 42 Q CB 1.025 29.705 28.738 -0.096 0.000 1.272 42 Q HN 0.591 nan 8.270 nan 0.000 0.461 43 Y N 2.226 122.520 120.300 -0.010 0.000 2.335 43 Y HA 0.410 4.960 4.550 0.000 0.000 0.323 43 Y C -1.652 174.237 175.900 -0.019 0.000 1.224 43 Y CA -2.133 55.959 58.100 -0.012 0.000 1.241 43 Y CB 0.458 38.913 38.460 -0.009 0.000 1.235 43 Y HN 0.541 nan 8.280 nan 0.000 0.492 44 P HA -0.029 nan 4.420 nan 0.000 0.265 44 P C -0.668 176.669 177.300 0.061 0.000 1.222 44 P CA -0.001 63.137 63.100 0.064 0.000 0.767 44 P CB 0.170 31.897 31.700 0.044 0.000 0.801 45 N N 3.306 122.023 118.700 0.028 0.000 2.440 45 N HA 0.205 4.945 4.740 -0.000 0.000 0.265 45 N C -0.748 174.764 175.510 0.003 0.000 1.239 45 N CA -0.190 52.868 53.050 0.014 0.000 0.909 45 N CB 0.101 38.591 38.487 0.005 0.000 1.066 45 N HN 0.369 nan 8.380 nan 0.000 0.474 46 L N 2.569 123.797 121.223 0.008 0.000 2.526 46 L HA 0.410 4.750 4.340 -0.000 0.000 0.263 46 L C -1.832 175.049 176.870 0.019 0.000 0.943 46 L CA -0.688 54.160 54.840 0.012 0.000 0.859 46 L CB 1.683 43.753 42.059 0.019 0.000 1.313 46 L HN 0.527 nan 8.230 nan 0.000 0.406 47 Q N 2.972 122.792 119.800 0.034 0.000 2.553 47 Q HA 0.497 4.837 4.340 -0.000 0.000 0.293 47 Q C -1.580 174.460 176.000 0.067 0.000 1.038 47 Q CA -0.955 54.873 55.803 0.041 0.000 0.777 47 Q CB 2.849 31.610 28.738 0.040 0.000 1.487 47 Q HN 0.611 nan 8.270 nan 0.000 0.426 48 K N 0.615 121.056 120.400 0.069 0.000 2.172 48 K HA 0.526 4.846 4.320 -0.000 0.000 0.276 48 K C -0.621 176.052 176.600 0.121 0.000 1.013 48 K CA -0.538 55.805 56.287 0.093 0.000 0.913 48 K CB 1.280 33.819 32.500 0.064 0.000 1.055 48 K HN 0.176 nan 8.250 nan 0.000 0.461 49 V N 4.082 124.104 119.914 0.179 0.000 2.289 49 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 49 V C -0.105 176.103 176.094 0.190 0.000 1.026 49 V CA -0.804 61.624 62.300 0.214 0.000 0.807 49 V CB 0.611 32.589 31.823 0.258 0.000 1.044 49 V HN 0.648 nan 8.190 nan 0.000 0.443 50 R N 2.222 122.794 120.500 0.120 0.000 2.543 50 R HA 0.675 5.015 4.340 -0.000 0.000 0.277 50 R C -0.575 175.762 176.300 0.061 0.000 1.074 50 R CA 0.237 56.375 56.100 0.065 0.000 1.076 50 R CB 1.383 31.711 30.300 0.047 0.000 0.993 50 R HN 0.469 nan 8.270 nan 0.000 0.459 51 V N 2.687 122.606 119.914 0.008 0.000 3.167 51 V HA 0.272 4.391 4.120 -0.000 0.000 0.293 51 V C -0.336 175.733 176.094 -0.042 0.000 1.379 51 V CA -0.810 61.467 62.300 -0.038 0.000 1.019 51 V CB 2.150 33.913 31.823 -0.099 0.000 1.115 51 V HN 0.733 nan 8.190 nan 0.000 0.442 52 R N 1.635 122.109 120.500 -0.042 0.000 2.040 52 R HA 0.352 4.692 4.340 -0.000 0.000 0.219 52 R C 0.240 176.521 176.300 -0.031 0.000 1.216 52 R CA 1.381 57.466 56.100 -0.025 0.000 0.952 52 R CB -0.559 29.736 30.300 -0.008 0.000 0.833 52 R HN 1.099 nan 8.270 nan 0.000 0.456 53 V N 1.422 121.319 119.914 -0.028 0.000 3.865 53 V HA -0.177 3.943 4.120 -0.000 0.000 0.463 53 V C 0.865 176.948 176.094 -0.020 0.000 0.682 53 V CA 0.582 62.868 62.300 -0.023 0.000 1.913 53 V CB -2.188 29.619 31.823 -0.027 0.000 2.326 53 V HN 0.915 nan 8.190 nan 0.000 0.496 54 A N 2.255 125.068 122.820 -0.013 0.000 5.483 54 A HA 0.021 4.341 4.320 -0.000 0.000 0.309 54 A C 1.432 179.008 177.584 -0.013 0.000 1.898 54 A CA 1.724 53.755 52.037 -0.011 0.000 0.716 54 A CB -1.539 17.453 19.000 -0.012 0.000 1.309 54 A HN 2.689 nan 8.150 nan 0.000 0.380 55 G N -2.207 106.584 108.800 -0.015 0.000 2.588 55 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 55 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 55 G C -0.181 174.705 174.900 -0.023 0.000 1.307 55 G CA 0.840 45.930 45.100 -0.016 0.000 1.016 55 G HN 1.801 nan 8.290 nan 0.000 0.503 56 Q N -1.251 118.534 119.800 -0.024 0.000 3.227 56 Q HA -0.145 4.195 4.340 -0.000 0.000 0.026 56 Q C -0.716 175.260 176.000 -0.039 0.000 1.706 56 Q CA 0.743 56.526 55.803 -0.033 0.000 0.243 56 Q CB -0.565 28.147 28.738 -0.042 0.000 0.584 56 Q HN 0.834 nan 8.270 nan 0.000 0.322 57 E N 1.997 122.173 120.200 -0.040 0.000 2.180 57 E HA 0.418 4.768 4.350 -0.000 0.000 0.283 57 E C 0.446 176.999 176.600 -0.079 0.000 1.061 57 E CA -0.244 56.128 56.400 -0.046 0.000 0.861 57 E CB 0.557 30.238 29.700 -0.031 0.000 1.056 57 E HN 0.445 nan 8.360 nan 0.000 0.407 58 I N 1.079 121.583 120.570 -0.111 0.000 2.392 58 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 58 I C -0.185 175.779 176.117 -0.254 0.000 0.985 58 I CA -0.186 60.991 61.300 -0.206 0.000 1.221 58 I CB 1.869 39.715 38.000 -0.257 0.000 1.366 58 I HN 0.304 nan 8.210 nan 0.000 0.467 59 T N 5.436 119.799 114.554 -0.319 0.000 2.927 59 T HA 0.639 4.989 4.350 -0.000 0.000 0.286 59 T C -1.164 173.329 174.700 -0.345 0.000 1.040 59 T CA -0.519 61.455 62.100 -0.211 0.000 1.010 59 T CB 1.083 69.903 68.868 -0.081 0.000 1.177 59 T HN 0.577 nan 8.240 nan 0.000 0.546 60 F N 1.479 121.431 119.950 0.003 0.000 3.483 60 F HA 0.335 4.862 4.527 -0.000 0.000 0.402 60 F C -0.154 175.658 175.800 0.021 0.000 1.202 60 F CA -1.195 56.812 58.000 0.010 0.000 1.337 60 F CB 1.126 40.131 39.000 0.009 0.000 2.157 60 F HN 0.406 nan 8.300 nan 0.000 0.723 61 R N 2.626 123.260 120.500 0.223 0.000 2.483 61 R HA 0.428 4.768 4.340 -0.000 0.000 0.329 61 R C -1.160 175.220 176.300 0.133 0.000 0.961 61 R CA 0.394 56.576 56.100 0.137 0.000 1.041 61 R CB 0.398 30.753 30.300 0.091 0.000 0.930 61 R HN 0.370 nan 8.270 nan 0.000 0.413 62 V N 2.927 122.896 119.914 0.091 0.000 3.204 62 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 62 V C -1.145 174.960 176.094 0.019 0.000 1.328 62 V CA -0.582 61.746 62.300 0.046 0.000 1.035 62 V CB 2.226 34.057 31.823 0.015 0.000 1.095 62 V HN 0.917 nan 8.190 nan 0.000 0.442 63 A N 3.450 126.255 122.820 -0.026 0.000 2.520 63 A HA 0.600 4.920 4.320 -0.000 0.000 0.245 63 A C 1.587 179.156 177.584 -0.026 0.000 1.072 63 A CA 0.637 52.635 52.037 -0.064 0.000 0.761 63 A CB 0.503 19.382 19.000 -0.201 0.000 1.004 63 A HN 2.183 nan 8.150 nan 0.000 0.499 64 A N 2.870 125.684 122.820 -0.009 0.000 1.940 64 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 64 A C 2.557 180.155 177.584 0.024 0.000 1.190 64 A CA 2.845 54.889 52.037 0.012 0.000 0.647 64 A CB -1.250 17.753 19.000 0.006 0.000 0.821 64 A HN 1.952 nan 8.150 nan 0.000 0.457 65 S N -0.900 114.798 115.700 -0.003 0.000 2.420 65 S HA -0.249 4.221 4.470 -0.000 0.000 0.237 65 S C 1.390 176.119 174.600 0.215 0.000 1.023 65 S CA 1.714 59.944 58.200 0.050 0.000 0.991 65 S CB -0.803 62.376 63.200 -0.036 0.000 0.792 65 S HN 0.791 nan 8.310 nan 0.000 0.488 66 H N -0.492 118.572 119.070 -0.009 0.000 2.592 66 H HA 0.410 4.966 4.556 -0.000 0.000 0.279 66 H C 1.272 176.589 175.328 -0.018 0.000 1.089 66 H CA -0.045 55.991 56.048 -0.020 0.000 1.150 66 H CB 0.171 29.913 29.762 -0.034 0.000 1.575 66 H HN 0.353 nan 8.280 nan 0.000 0.547 67 I N 1.592 122.231 120.570 0.114 0.000 2.113 67 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 67 I C -0.630 175.562 176.117 0.125 0.000 1.064 67 I CA 1.330 62.690 61.300 0.099 0.000 1.320 67 I CB -1.237 36.807 38.000 0.072 0.000 1.028 67 I HN 0.218 nan 8.210 nan 0.000 0.406 68 P HA -0.273 nan 4.420 nan 0.000 0.214 68 P C 1.546 178.887 177.300 0.068 0.000 1.164 68 P CA 1.667 64.803 63.100 0.059 0.000 0.942 68 P CB -0.082 31.622 31.700 0.006 0.000 0.791 69 K N -0.483 119.908 120.400 -0.016 0.000 2.242 69 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 69 K C 1.895 178.453 176.600 -0.071 0.000 1.045 69 K CA 1.108 57.353 56.287 -0.071 0.000 0.930 69 K CB -1.228 31.175 32.500 -0.161 0.000 0.726 69 K HN -0.058 nan 8.250 nan 0.000 0.462 70 V N -0.404 119.470 119.914 -0.067 0.000 2.270 70 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 70 V C 1.586 177.622 176.094 -0.096 0.000 1.043 70 V CA 1.741 63.930 62.300 -0.186 0.000 1.014 70 V CB -0.450 31.187 31.823 -0.310 0.000 0.645 70 V HN 0.287 nan 8.190 nan 0.000 0.447 71 Y N 0.431 120.703 120.300 -0.047 0.000 2.165 71 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 71 Y C 2.662 178.553 175.900 -0.014 0.000 1.155 71 Y CA 1.967 60.060 58.100 -0.012 0.000 1.164 71 Y CB -0.374 38.083 38.460 -0.005 0.000 0.978 71 Y HN 0.302 nan 8.280 nan 0.000 0.513 72 E N 0.620 120.879 120.200 0.099 0.000 2.153 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 72 E C 1.960 178.564 176.600 0.006 0.000 0.988 72 E CA 1.340 57.763 56.400 0.039 0.000 0.811 72 E CB -0.291 29.415 29.700 0.010 0.000 0.746 72 E HN 0.570 nan 8.360 nan 0.000 0.466 73 L N -0.458 120.754 121.223 -0.019 0.000 2.558 73 L HA 0.040 4.380 4.340 -0.000 0.000 0.225 73 L C 1.767 178.630 176.870 -0.013 0.000 1.128 73 L CA 0.284 55.110 54.840 -0.024 0.000 0.868 73 L CB 0.421 42.452 42.059 -0.046 0.000 1.006 73 L HN -0.123 nan 8.230 nan 0.000 0.454 74 V N -0.257 119.638 119.914 -0.033 0.000 2.453 74 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 74 V C 2.524 178.613 176.094 -0.008 0.000 1.048 74 V CA 1.628 63.907 62.300 -0.035 0.000 1.049 74 V CB -0.520 31.240 31.823 -0.104 0.000 0.672 74 V HN 0.415 nan 8.190 nan 0.000 0.457 75 E N 0.652 120.855 120.200 0.005 0.000 2.038 75 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 75 E C 2.430 179.035 176.600 0.008 0.000 1.000 75 E CA 1.181 57.590 56.400 0.014 0.000 0.803 75 E CB -0.251 29.463 29.700 0.023 0.000 0.750 75 E HN 0.298 nan 8.360 nan 0.000 0.448 76 R N -0.212 120.292 120.500 0.006 0.000 2.185 76 R HA -0.140 4.200 4.340 -0.000 0.000 0.247 76 R C 1.908 178.211 176.300 0.006 0.000 1.159 76 R CA 1.240 57.343 56.100 0.005 0.000 0.988 76 R CB -0.566 29.735 30.300 0.002 0.000 0.871 76 R HN 0.209 nan 8.270 nan 0.000 0.458 77 A N 0.791 123.615 122.820 0.007 0.000 2.195 77 A HA 0.019 4.339 4.320 -0.000 0.000 0.210 77 A C 1.805 179.392 177.584 0.005 0.000 1.165 77 A CA 0.186 52.227 52.037 0.007 0.000 0.806 77 A CB 0.042 19.048 19.000 0.010 0.000 0.847 77 A HN 0.049 nan 8.150 nan 0.000 0.482 78 K N 0.224 120.627 120.400 0.005 0.000 2.020 78 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 78 K C 1.546 178.148 176.600 0.004 0.000 1.050 78 K CA 1.464 57.754 56.287 0.005 0.000 0.929 78 K CB -0.826 31.678 32.500 0.007 0.000 0.714 78 K HN 0.411 nan 8.250 nan 0.000 0.443 79 G N 1.808 110.611 108.800 0.005 0.000 3.356 79 G HA2 0.164 4.124 3.960 -0.000 0.000 0.239 79 G HA3 0.164 4.124 3.960 -0.000 0.000 0.239 79 G C -0.076 174.826 174.900 0.004 0.000 1.252 79 G CA -0.115 44.988 45.100 0.004 0.000 1.611 79 G HN 0.054 nan 8.290 nan 0.000 0.580 80 L N -0.249 120.976 121.223 0.003 0.000 2.436 80 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 80 L C -0.261 176.610 176.870 0.002 0.000 0.974 80 L CA -1.159 53.683 54.840 0.003 0.000 0.826 80 L CB 2.641 44.703 42.059 0.005 0.000 1.291 80 L HN 0.143 nan 8.230 nan 0.000 0.406 81 R N 4.753 125.254 120.500 0.002 0.000 2.242 81 R HA 0.567 4.907 4.340 -0.000 0.000 0.334 81 R C -1.635 174.665 176.300 -0.001 0.000 1.071 81 R CA -0.119 55.981 56.100 0.000 0.000 0.922 81 R CB 0.145 30.445 30.300 0.000 0.000 1.023 81 R HN 0.448 nan 8.270 nan 0.000 0.458 82 L N 0.846 122.068 121.223 -0.002 0.000 2.643 82 L HA 0.605 4.945 4.340 -0.000 0.000 0.256 82 L C -0.696 176.171 176.870 -0.006 0.000 0.931 82 L CA -0.771 54.067 54.840 -0.004 0.000 0.895 82 L CB 1.646 43.702 42.059 -0.005 0.000 1.430 82 L HN 0.734 nan 8.230 nan 0.000 0.419 83 E N 1.464 121.660 120.200 -0.007 0.000 3.648 83 E HA 0.458 4.808 4.350 -0.000 0.000 0.108 83 E C 0.248 176.842 176.600 -0.009 0.000 1.571 83 E CA -0.382 56.014 56.400 -0.008 0.000 0.901 83 E CB 0.656 30.352 29.700 -0.006 0.000 1.854 83 E HN 1.593 nan 8.360 nan 0.000 0.675 84 G N 2.717 111.512 108.800 -0.008 0.000 2.357 84 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.282 84 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.282 84 G C 0.236 175.130 174.900 -0.010 0.000 0.910 84 G CA 1.057 46.152 45.100 -0.008 0.000 1.267 84 G HN 0.532 nan 8.290 nan 0.000 0.476 85 L N -1.380 119.836 121.223 -0.012 0.000 3.280 85 L HA -0.212 4.128 4.340 -0.000 0.000 0.546 85 L C 0.642 177.502 176.870 -0.016 0.000 1.001 85 L CA 1.047 55.879 54.840 -0.014 0.000 1.238 85 L CB -1.049 41.003 42.059 -0.013 0.000 1.074 85 L HN 0.545 nan 8.230 nan 0.000 0.581 86 S N 1.589 117.277 115.700 -0.021 0.000 2.801 86 S HA 0.200 4.670 4.470 -0.000 0.000 0.236 86 S C -1.371 173.209 174.600 -0.034 0.000 0.852 86 S CA -0.289 57.898 58.200 -0.023 0.000 1.089 86 S CB 0.928 64.117 63.200 -0.019 0.000 1.376 86 S HN 0.538 nan 8.310 nan 0.000 0.470 87 P HA -0.176 nan 4.420 nan 0.000 0.214 87 P C 1.535 178.793 177.300 -0.070 0.000 1.162 87 P CA 1.268 64.335 63.100 -0.054 0.000 0.879 87 P CB 0.169 31.840 31.700 -0.049 0.000 0.786 88 K N 0.755 121.120 120.400 -0.059 0.000 2.097 88 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 88 K C 1.899 178.468 176.600 -0.052 0.000 1.050 88 K CA 1.511 57.761 56.287 -0.062 0.000 0.938 88 K CB -0.276 32.198 32.500 -0.043 0.000 0.718 88 K HN 0.074 nan 8.250 nan 0.000 0.442 89 E N 0.952 121.130 120.200 -0.037 0.000 2.150 89 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 89 E C 2.118 178.705 176.600 -0.023 0.000 0.985 89 E CA 0.858 57.244 56.400 -0.024 0.000 0.814 89 E CB -0.045 29.644 29.700 -0.018 0.000 0.752 89 E HN 0.263 nan 8.360 nan 0.000 0.466 90 I N 1.732 122.282 120.570 -0.033 0.000 2.118 90 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 90 I C 2.485 178.588 176.117 -0.023 0.000 1.070 90 I CA 1.570 62.853 61.300 -0.029 0.000 1.327 90 I CB -0.725 37.247 38.000 -0.046 0.000 1.034 90 I HN 0.130 nan 8.210 nan 0.000 0.405 91 K N 1.154 121.520 120.400 -0.056 0.000 2.026 91 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 91 K C 2.181 178.792 176.600 0.019 0.000 1.048 91 K CA 1.771 58.024 56.287 -0.056 0.000 0.929 91 K CB -0.044 32.359 32.500 -0.162 0.000 0.713 91 K HN -0.057 nan 8.250 nan 0.000 0.439 92 K N 1.445 121.847 120.400 0.003 0.000 2.074 92 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 92 K C 1.808 178.425 176.600 0.027 0.000 1.048 92 K CA 1.828 58.126 56.287 0.018 0.000 0.926 92 K CB -0.204 32.299 32.500 0.006 0.000 0.713 92 K HN 0.169 nan 8.250 nan 0.000 0.444 93 E N 0.130 120.342 120.200 0.019 0.000 2.153 93 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 93 E C 0.068 176.689 176.600 0.034 0.000 0.988 93 E CA 0.267 56.679 56.400 0.021 0.000 0.811 93 E CB -0.179 29.527 29.700 0.011 0.000 0.746 93 E HN 0.178 nan 8.360 nan 0.000 0.466 94 L N 2.407 123.665 121.223 0.057 0.000 2.654 94 L HA -0.058 4.282 4.340 -0.000 0.000 0.271 94 L C 1.143 178.049 176.870 0.061 0.000 1.169 94 L CA 0.902 55.788 54.840 0.077 0.000 0.947 94 L CB -1.443 40.711 42.059 0.159 0.000 1.232 94 L HN 0.233 nan 8.230 nan 0.000 0.486 95 L N 0.000 121.244 121.223 0.035 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.852 54.840 0.021 0.000 0.813 95 L CB 0.000 42.067 42.059 0.014 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502