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 1pto_1_J DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.015 54.000 0.026 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 V N 1.895 121.803 119.914 -0.010 0.000 2.960 2 V HA 0.380 4.501 4.120 0.000 0.000 0.315 2 V C -1.282 174.788 176.094 -0.040 0.000 1.087 2 V CA -1.708 60.562 62.300 -0.050 0.000 0.982 2 V CB 2.303 34.066 31.823 -0.102 0.000 1.039 2 V HN 0.444 nan 8.190 nan 0.000 0.437 3 P HA -0.107 nan 4.420 nan 0.000 0.214 3 P C -0.443 176.943 177.300 0.143 0.000 1.163 3 P CA 1.825 64.965 63.100 0.066 0.000 0.883 3 P CB 0.077 31.870 31.700 0.154 0.000 0.788 4 Y N -3.818 116.488 120.300 0.009 0.000 2.615 4 Y HA 0.576 5.126 4.550 0.001 0.000 0.341 4 Y C -0.541 175.359 175.900 0.000 0.000 1.089 4 Y CA -1.983 56.121 58.100 0.006 0.000 1.049 4 Y CB 0.385 38.844 38.460 -0.002 0.000 1.296 4 Y HN -0.376 nan 8.280 nan 0.000 0.470 5 V N 3.393 123.392 119.914 0.142 0.000 2.557 5 V HA -0.006 4.115 4.120 0.000 0.000 0.301 5 V C -0.093 175.997 176.094 -0.007 0.000 1.026 5 V CA 0.370 62.699 62.300 0.049 0.000 1.137 5 V CB -0.070 31.811 31.823 0.096 0.000 0.917 5 V HN 0.516 nan 8.190 nan 0.000 0.484 6 L N 5.948 127.105 121.223 -0.111 0.000 2.343 6 L HA 0.505 4.845 4.340 0.000 0.000 0.275 6 L C 0.002 176.751 176.870 -0.202 0.000 1.056 6 L CA 0.160 54.918 54.840 -0.137 0.000 0.804 6 L CB 1.797 43.764 42.059 -0.152 0.000 1.203 6 L HN 0.374 nan 8.230 nan 0.000 0.440 7 V N 4.010 123.777 119.914 -0.244 0.000 2.340 7 V HA 0.367 4.487 4.120 0.000 0.000 0.277 7 V C -0.350 175.607 176.094 -0.229 0.000 1.017 7 V CA -0.935 61.124 62.300 -0.402 0.000 0.820 7 V CB 0.974 32.425 31.823 -0.619 0.000 1.028 7 V HN 0.594 nan 8.190 nan 0.000 0.436 8 K N 2.666 122.965 120.400 -0.168 0.000 2.143 8 K HA 0.657 4.977 4.320 0.000 0.000 0.272 8 K C 0.260 176.811 176.600 -0.082 0.000 1.001 8 K CA -0.367 55.857 56.287 -0.104 0.000 0.915 8 K CB 2.012 34.461 32.500 -0.086 0.000 1.047 8 K HN 0.689 nan 8.250 nan 0.000 0.458 9 T N -1.750 112.770 114.554 -0.057 0.000 2.940 9 T HA 0.297 4.647 4.350 0.000 0.000 0.288 9 T C 0.073 174.759 174.700 -0.023 0.000 1.045 9 T CA -0.803 61.277 62.100 -0.033 0.000 1.018 9 T CB 0.681 69.533 68.868 -0.027 0.000 1.151 9 T HN 0.530 nan 8.240 nan 0.000 0.529 10 N N 0.378 119.071 118.700 -0.011 0.000 2.727 10 N HA -0.110 4.630 4.740 0.000 0.000 0.249 10 N C -0.671 174.838 175.510 -0.002 0.000 1.048 10 N CA 0.645 53.693 53.050 -0.004 0.000 0.714 10 N CB -1.223 37.261 38.487 -0.004 0.000 0.959 10 N HN 0.604 nan 8.380 nan 0.000 0.544 11 M N -0.213 119.384 119.600 -0.006 0.000 2.478 11 M HA 0.617 5.097 4.480 0.000 0.000 0.327 11 M C 0.598 176.912 176.300 0.024 0.000 1.187 11 M CA -1.058 54.242 55.300 -0.001 0.000 1.022 11 M CB 1.594 34.170 32.600 -0.039 0.000 1.629 11 M HN 0.006 nan 8.290 nan 0.000 0.461 12 V N -0.053 119.895 119.914 0.057 0.000 2.841 12 V HA 0.745 4.865 4.120 0.000 0.000 0.310 12 V C -0.551 175.631 176.094 0.148 0.000 1.090 12 V CA -1.133 61.224 62.300 0.095 0.000 0.930 12 V CB 1.495 33.374 31.823 0.094 0.000 1.014 12 V HN 0.568 nan 8.190 nan 0.000 0.425 13 V N 2.185 122.223 119.914 0.207 0.000 2.406 13 V HA 0.432 4.553 4.120 0.000 0.000 0.272 13 V C 1.347 177.611 176.094 0.284 0.000 1.043 13 V CA 0.545 63.000 62.300 0.259 0.000 0.915 13 V CB 0.478 32.471 31.823 0.283 0.000 0.988 13 V HN 1.124 nan 8.190 nan 0.000 0.466 14 T N -0.096 114.584 114.554 0.211 0.000 3.022 14 T HA 0.189 4.540 4.350 0.000 0.000 0.250 14 T C 0.770 175.556 174.700 0.143 0.000 1.060 14 T CA 0.574 62.812 62.100 0.231 0.000 1.013 14 T CB 0.438 69.416 68.868 0.183 0.000 0.982 14 T HN 0.638 nan 8.240 nan 0.000 0.508 15 S N -0.378 115.288 115.700 -0.057 0.000 2.851 15 S HA 0.841 5.312 4.470 0.000 0.000 0.317 15 S C -1.672 172.626 174.600 -0.503 0.000 1.144 15 S CA -0.153 57.935 58.200 -0.187 0.000 0.862 15 S CB 1.727 64.884 63.200 -0.070 0.000 1.259 15 S HN 0.772 nan 8.310 nan 0.000 0.564 16 V N -0.255 119.380 119.914 -0.465 0.000 3.155 16 V HA 0.793 4.913 4.120 0.000 0.000 0.272 16 V C -1.494 174.371 176.094 -0.382 0.000 1.639 16 V CA 0.418 62.393 62.300 -0.541 0.000 1.006 16 V CB 1.003 32.380 31.823 -0.744 0.000 1.244 16 V HN 1.928 nan 8.190 nan 0.000 0.458 17 A N 5.841 128.410 122.820 -0.419 0.000 2.515 17 A HA 0.961 5.281 4.320 0.000 0.000 0.292 17 A C -1.523 175.860 177.584 -0.335 0.000 1.065 17 A CA -0.456 51.399 52.037 -0.304 0.000 0.641 17 A CB 1.782 20.653 19.000 -0.215 0.000 1.306 17 A HN 1.330 nan 8.150 nan 0.000 0.441 18 M N 0.298 119.771 119.600 -0.211 0.000 2.593 18 M HA 0.643 5.123 4.480 0.000 0.000 0.290 18 M C -0.687 175.547 176.300 -0.109 0.000 1.244 18 M CA -0.617 54.566 55.300 -0.195 0.000 0.857 18 M CB 2.860 35.375 32.600 -0.142 0.000 1.738 18 M HN 0.892 nan 8.290 nan 0.000 0.461 19 K N -0.432 119.907 120.400 -0.103 0.000 2.711 19 K HA 0.693 5.013 4.320 0.000 0.000 0.294 19 K C -3.462 173.115 176.600 -0.038 0.000 1.037 19 K CA -1.517 54.748 56.287 -0.036 0.000 0.858 19 K CB 1.281 33.793 32.500 0.021 0.000 1.521 19 K HN 0.194 nan 8.250 nan 0.000 0.386 20 P HA 0.127 nan 4.420 nan 0.000 0.278 20 P C -1.476 175.892 177.300 0.114 0.000 1.258 20 P CA -0.486 62.640 63.100 0.044 0.000 0.811 20 P CB 0.226 31.953 31.700 0.046 0.000 1.063 21 Y N 1.697 121.988 120.300 -0.015 0.000 2.535 21 Y HA 0.137 4.688 4.550 0.000 0.000 0.349 21 Y C 1.125 177.024 175.900 -0.001 0.000 0.992 21 Y CA -0.868 57.228 58.100 -0.007 0.000 1.248 21 Y CB -0.210 38.247 38.460 -0.005 0.000 1.124 21 Y HN 0.419 nan 8.280 nan 0.000 0.520 22 E N 2.177 122.560 120.200 0.306 0.000 2.352 22 E HA -0.206 4.144 4.350 0.000 0.000 0.203 22 E C 1.880 178.459 176.600 -0.036 0.000 1.024 22 E CA 1.706 58.168 56.400 0.103 0.000 0.842 22 E CB -0.101 29.666 29.700 0.110 0.000 0.753 22 E HN 0.606 nan 8.360 nan 0.000 0.508 23 V N -3.010 116.764 119.914 -0.234 0.000 2.500 23 V HA 0.099 4.219 4.120 0.000 0.000 0.243 23 V C 0.980 176.942 176.094 -0.221 0.000 1.039 23 V CA 1.093 63.201 62.300 -0.318 0.000 1.053 23 V CB -0.241 31.222 31.823 -0.600 0.000 0.695 23 V HN 0.176 nan 8.190 nan 0.000 0.463 24 T N -2.444 111.985 114.554 -0.208 0.000 2.864 24 T HA 0.574 4.924 4.350 0.000 0.000 0.299 24 T C -2.684 172.011 174.700 -0.009 0.000 1.166 24 T CA -0.849 61.196 62.100 -0.091 0.000 1.007 24 T CB 1.934 70.747 68.868 -0.092 0.000 1.219 24 T HN 0.148 nan 8.240 nan 0.000 0.506 25 P HA 0.182 nan 4.420 nan 0.000 0.268 25 P C 0.733 178.048 177.300 0.024 0.000 1.329 25 P CA -0.078 63.033 63.100 0.018 0.000 0.899 25 P CB -0.094 31.610 31.700 0.007 0.000 1.378 26 T N -2.856 111.713 114.554 0.026 0.000 3.069 26 T HA 0.293 4.643 4.350 0.000 0.000 0.252 26 T C 0.856 175.589 174.700 0.055 0.000 1.053 26 T CA -0.178 61.941 62.100 0.030 0.000 0.964 26 T CB 0.425 69.304 68.868 0.019 0.000 1.005 26 T HN 0.062 nan 8.240 nan 0.000 0.532 27 R N 0.554 121.106 120.500 0.088 0.000 2.752 27 R HA 0.774 5.114 4.340 0.000 0.000 0.271 27 R C -1.260 175.125 176.300 0.141 0.000 1.026 27 R CA -0.897 55.282 56.100 0.131 0.000 0.901 27 R CB 1.967 32.411 30.300 0.240 0.000 1.243 27 R HN 0.347 nan 8.270 nan 0.000 0.463 28 M N -0.596 119.051 119.600 0.079 0.000 2.773 28 M HA 0.526 5.006 4.480 0.000 0.000 0.270 28 M C -1.691 174.522 176.300 -0.146 0.000 1.238 28 M CA -1.058 54.243 55.300 0.002 0.000 0.832 28 M CB 1.734 34.319 32.600 -0.025 0.000 1.672 28 M HN 0.295 nan 8.290 nan 0.000 0.480 29 L N 1.167 122.260 121.223 -0.217 0.000 2.358 29 L HA 0.796 5.136 4.340 0.000 0.000 0.268 29 L C -0.637 175.989 176.870 -0.406 0.000 1.032 29 L CA -1.222 53.407 54.840 -0.352 0.000 0.805 29 L CB 2.091 43.938 42.059 -0.355 0.000 1.253 29 L HN 0.668 nan 8.230 nan 0.000 0.452 30 V N 0.022 119.561 119.914 -0.624 0.000 2.462 30 V HA 0.160 4.280 4.120 0.000 0.000 0.257 30 V C 0.265 175.851 176.094 -0.845 0.000 0.944 30 V CA -0.655 61.206 62.300 -0.731 0.000 0.903 30 V CB 0.606 31.846 31.823 -0.970 0.000 1.128 30 V HN 0.843 nan 8.190 nan 0.000 0.486 31 c N 1.397 119.495 118.600 -0.837 0.000 2.827 31 c HA 0.851 5.422 4.570 0.000 0.000 0.287 31 c C 1.337 174.668 174.090 -1.264 0.000 1.497 31 c CA 0.642 56.261 56.329 -1.182 0.000 2.161 31 c CB 0.284 41.630 42.510 -1.940 0.000 2.120 31 c HN 1.054 nan 8.230 nan 0.000 0.676 32 G N -0.943 106.912 108.800 -1.574 0.000 2.328 32 G HA2 0.508 4.468 3.960 0.000 0.000 0.295 32 G HA3 0.508 4.468 3.960 0.000 0.000 0.295 32 G C -2.184 172.169 174.900 -0.911 0.000 1.413 32 G CA -0.459 43.923 45.100 -1.196 0.000 0.817 32 G HN 0.463 nan 8.290 nan 0.000 0.546 33 I N 0.705 121.138 120.570 -0.228 0.000 2.545 33 I HA 0.786 4.956 4.170 0.000 0.000 0.292 33 I C 0.356 176.697 176.117 0.374 0.000 1.040 33 I CA -0.610 60.787 61.300 0.161 0.000 1.068 33 I CB 1.964 40.051 38.000 0.144 0.000 1.251 33 I HN 1.003 nan 8.210 nan 0.000 0.424 34 A N 4.768 127.840 122.820 0.421 0.000 2.365 34 A HA 0.985 5.305 4.320 0.000 0.000 0.318 34 A C -1.049 176.631 177.584 0.159 0.000 1.091 34 A CA -0.520 51.673 52.037 0.260 0.000 0.763 34 A CB 1.476 20.547 19.000 0.118 0.000 1.248 34 A HN 0.818 nan 8.150 nan 0.000 0.442 35 A N 1.584 124.473 122.820 0.115 0.000 2.365 35 A HA 0.707 5.027 4.320 0.000 0.000 0.318 35 A C -0.296 177.306 177.584 0.031 0.000 1.091 35 A CA -0.650 51.427 52.037 0.067 0.000 0.763 35 A CB 1.014 20.065 19.000 0.085 0.000 1.248 35 A HN 0.808 nan 8.150 nan 0.000 0.442 36 K N 2.482 122.880 120.400 -0.002 0.000 2.156 36 K HA 0.530 4.851 4.320 0.000 0.000 0.271 36 K C -0.854 175.742 176.600 -0.007 0.000 0.995 36 K CA -0.544 55.738 56.287 -0.009 0.000 0.890 36 K CB 0.524 33.010 32.500 -0.024 0.000 1.073 36 K HN 0.647 nan 8.250 nan 0.000 0.454 37 L N 3.071 124.294 121.223 0.001 0.000 2.483 37 L HA 0.029 4.369 4.340 0.000 0.000 0.276 37 L C 1.572 178.439 176.870 -0.005 0.000 1.213 37 L CA 1.798 56.640 54.840 0.003 0.000 0.843 37 L CB 0.568 42.631 42.059 0.006 0.000 1.107 37 L HN 1.119 nan 8.230 nan 0.000 0.487 38 G N 1.540 110.338 108.800 -0.004 0.000 2.708 38 G HA2 -0.324 3.636 3.960 0.000 0.000 0.229 38 G HA3 -0.324 3.636 3.960 0.000 0.000 0.229 38 G C 0.593 175.484 174.900 -0.016 0.000 1.236 38 G CA 0.140 45.236 45.100 -0.007 0.000 0.749 38 G HN 1.117 nan 8.290 nan 0.000 0.515 39 A N 1.360 124.165 122.820 -0.026 0.000 2.580 39 A HA 0.560 4.881 4.320 0.000 0.000 0.244 39 A C 1.111 178.665 177.584 -0.050 0.000 1.045 39 A CA 1.591 53.601 52.037 -0.044 0.000 0.761 39 A CB -0.176 18.785 19.000 -0.066 0.000 0.962 39 A HN 2.255 nan 8.150 nan 0.000 0.512 40 A N 2.354 125.148 122.820 -0.043 0.000 2.296 40 A HA 0.582 4.903 4.320 0.000 0.000 0.264 40 A C 1.610 179.159 177.584 -0.059 0.000 1.097 40 A CA 0.199 52.218 52.037 -0.031 0.000 0.811 40 A CB -0.085 18.907 19.000 -0.014 0.000 1.072 40 A HN 2.079 nan 8.150 nan 0.000 0.495 41 A N 0.240 123.049 122.820 -0.017 0.000 2.070 41 A HA -0.049 4.271 4.320 0.000 0.000 0.220 41 A C 2.235 179.834 177.584 0.025 0.000 1.159 41 A CA 2.240 54.287 52.037 0.017 0.000 0.656 41 A CB -0.988 18.084 19.000 0.119 0.000 0.800 41 A HN 1.493 nan 8.150 nan 0.000 0.453 42 S N -0.691 115.014 115.700 0.008 0.000 2.406 42 S HA 0.015 4.486 4.470 0.000 0.000 0.228 42 S C 1.214 175.807 174.600 -0.012 0.000 1.020 42 S CA 0.652 58.860 58.200 0.014 0.000 0.965 42 S CB -0.660 62.545 63.200 0.010 0.000 0.798 42 S HN 0.440 nan 8.310 nan 0.000 0.488 43 S N 3.603 119.273 115.700 -0.050 0.000 2.533 43 S HA 0.208 4.678 4.470 0.000 0.000 0.282 43 S C -1.171 173.366 174.600 -0.105 0.000 1.304 43 S CA -1.287 56.873 58.200 -0.067 0.000 1.063 43 S CB 0.902 64.058 63.200 -0.075 0.000 0.881 43 S HN 0.287 nan 8.310 nan 0.000 0.493 44 P HA 0.041 nan 4.420 nan 0.000 0.233 44 P C 0.090 177.355 177.300 -0.058 0.000 1.167 44 P CA 0.545 63.626 63.100 -0.032 0.000 0.770 44 P CB 0.137 31.836 31.700 -0.002 0.000 0.837 45 D N 0.036 120.386 120.400 -0.083 0.000 2.340 45 D HA 0.096 4.736 4.640 0.000 0.000 0.220 45 D C 1.768 178.000 176.300 -0.112 0.000 1.039 45 D CA 0.379 54.337 54.000 -0.070 0.000 0.866 45 D CB -0.218 40.551 40.800 -0.052 0.000 0.913 45 D HN 0.137 nan 8.370 nan 0.000 0.523 46 A N 0.032 122.693 122.820 -0.266 0.000 2.251 46 A HA -0.016 4.304 4.320 0.000 0.000 0.209 46 A C 0.230 177.589 177.584 -0.375 0.000 1.187 46 A CA 0.402 52.213 52.037 -0.376 0.000 0.823 46 A CB -0.047 18.628 19.000 -0.540 0.000 0.846 46 A HN 0.146 nan 8.150 nan 0.000 0.486 47 H N -0.566 118.538 119.070 0.056 0.000 2.712 47 H HA 0.272 4.828 4.556 0.000 0.000 0.226 47 H C -1.198 174.187 175.328 0.095 0.000 1.422 47 H CA -0.681 55.410 56.048 0.072 0.000 1.270 47 H CB -0.349 29.445 29.762 0.054 0.000 1.891 47 H HN 0.021 nan 8.280 nan 0.000 0.518 48 V N 4.425 124.456 119.914 0.195 0.000 2.339 48 V HA 0.201 4.322 4.120 0.000 0.000 0.261 48 V C -1.890 174.402 176.094 0.330 0.000 1.058 48 V CA -1.346 61.074 62.300 0.200 0.000 0.897 48 V CB 1.158 33.051 31.823 0.117 0.000 1.052 48 V HN 0.274 nan 8.190 nan 0.000 0.480 49 P HA 0.531 nan 4.420 nan 0.000 0.277 49 P C -1.013 176.532 177.300 0.409 0.000 1.240 49 P CA -0.045 63.245 63.100 0.317 0.000 0.798 49 P CB 1.419 33.296 31.700 0.295 0.000 0.979 50 F N -1.178 118.778 119.950 0.009 0.000 2.817 50 F HA 0.724 5.251 4.527 0.000 0.000 0.317 50 F C -1.662 174.067 175.800 -0.118 0.000 1.168 50 F CA -1.034 56.961 58.000 -0.009 0.000 0.911 50 F CB 0.313 39.329 39.000 0.026 0.000 1.337 50 F HN 0.391 nan 8.300 nan 0.000 0.464 51 c N 0.392 119.061 118.600 0.115 0.000 3.292 51 c HA 0.809 5.379 4.570 0.000 0.000 0.338 51 c C -1.373 172.789 174.090 0.121 0.000 1.323 51 c CA -1.191 55.048 56.329 -0.150 0.000 1.232 51 c CB 1.162 43.499 42.510 -0.288 0.000 1.517 51 c HN 0.992 nan 8.230 nan 0.000 0.470 52 F N -0.416 119.476 119.950 -0.097 0.000 2.629 52 F HA 0.855 5.382 4.527 0.000 0.000 0.316 52 F C 0.224 175.946 175.800 -0.131 0.000 1.081 52 F CA -0.846 57.111 58.000 -0.072 0.000 0.954 52 F CB 0.521 39.518 39.000 -0.004 0.000 1.337 52 F HN 0.800 nan 8.300 nan 0.000 0.474 53 G N 0.836 109.687 108.800 0.086 0.000 2.415 53 G HA2 0.471 4.432 3.960 0.000 0.000 0.269 53 G HA3 0.471 4.432 3.960 0.000 0.000 0.269 53 G C -1.521 173.424 174.900 0.075 0.000 1.209 53 G CA -0.791 44.303 45.100 -0.011 0.000 0.835 53 G HN 0.931 nan 8.290 nan 0.000 0.534 54 K N 1.463 121.867 120.400 0.008 0.000 2.545 54 K HA 0.261 4.582 4.320 0.000 0.000 0.252 54 K C -1.298 175.327 176.600 0.043 0.000 0.948 54 K CA -0.768 55.538 56.287 0.033 0.000 0.827 54 K CB 1.577 34.057 32.500 -0.032 0.000 1.128 54 K HN 0.393 nan 8.250 nan 0.000 0.429 55 D N 4.804 125.238 120.400 0.058 0.000 2.339 55 D HA 0.049 4.689 4.640 0.000 0.000 0.256 55 D C 0.817 177.140 176.300 0.038 0.000 1.214 55 D CA -0.080 53.952 54.000 0.053 0.000 0.877 55 D CB 0.819 41.649 40.800 0.051 0.000 1.111 55 D HN 0.619 nan 8.370 nan 0.000 0.478 56 L N 3.308 124.552 121.223 0.035 0.000 2.610 56 L HA -0.008 4.332 4.340 0.000 0.000 0.232 56 L C 1.893 178.776 176.870 0.021 0.000 1.149 56 L CA 0.522 55.377 54.840 0.024 0.000 0.872 56 L CB -0.086 41.987 42.059 0.023 0.000 0.992 56 L HN 0.339 nan 8.230 nan 0.000 0.447 57 K N 0.042 120.456 120.400 0.024 0.000 2.242 57 K HA 0.028 4.348 4.320 0.000 0.000 0.200 57 K C 1.094 177.705 176.600 0.018 0.000 1.050 57 K CA 0.146 56.445 56.287 0.019 0.000 0.981 57 K CB 0.317 32.828 32.500 0.019 0.000 0.795 57 K HN 0.050 nan 8.250 nan 0.000 0.477 58 R N 2.863 123.376 120.500 0.022 0.000 2.287 58 R HA 0.139 4.479 4.340 0.000 0.000 0.327 58 R C -2.484 173.828 176.300 0.021 0.000 1.109 58 R CA -1.802 54.310 56.100 0.021 0.000 1.013 58 R CB 0.546 30.860 30.300 0.024 0.000 1.126 58 R HN -0.048 nan 8.270 nan 0.000 0.503 59 P HA 0.194 nan 4.420 nan 0.000 0.268 59 P C -0.019 177.291 177.300 0.017 0.000 1.204 59 P CA 0.425 63.534 63.100 0.015 0.000 0.768 59 P CB 1.374 33.082 31.700 0.012 0.000 0.842 60 G N 1.469 110.279 108.800 0.017 0.000 2.316 60 G HA2 0.062 4.023 3.960 0.000 0.000 0.349 60 G HA3 0.062 4.023 3.960 0.000 0.000 0.349 60 G C -1.334 173.582 174.900 0.026 0.000 1.274 60 G CA -0.691 44.420 45.100 0.020 0.000 1.018 60 G HN 0.549 nan 8.290 nan 0.000 0.486 61 S N -0.153 115.566 115.700 0.031 0.000 2.472 61 S HA 0.750 5.220 4.470 0.000 0.000 0.303 61 S C 0.589 175.220 174.600 0.052 0.000 1.099 61 S CA 0.252 58.478 58.200 0.044 0.000 1.077 61 S CB 1.387 64.613 63.200 0.044 0.000 1.031 61 S HN 1.705 nan 8.310 nan 0.000 0.487 62 S N 3.198 118.945 115.700 0.078 0.000 2.593 62 S HA 0.294 4.764 4.470 0.000 0.000 0.269 62 S C -2.163 172.471 174.600 0.058 0.000 1.334 62 S CA -0.914 57.334 58.200 0.079 0.000 1.015 62 S CB 0.388 63.670 63.200 0.137 0.000 0.912 62 S HN 0.354 nan 8.310 nan 0.000 0.541 63 P HA -0.046 nan 4.420 nan 0.000 0.218 63 P C 1.395 178.680 177.300 -0.026 0.000 1.148 63 P CA 1.355 64.451 63.100 -0.007 0.000 0.822 63 P CB 0.000 31.682 31.700 -0.030 0.000 0.784 64 M N -1.452 118.108 119.600 -0.066 0.000 2.254 64 M HA -0.113 4.368 4.480 0.000 0.000 0.265 64 M C 1.945 178.272 176.300 0.045 0.000 1.066 64 M CA 1.531 56.722 55.300 -0.182 0.000 1.123 64 M CB -0.492 31.732 32.600 -0.627 0.000 1.388 64 M HN -0.003 nan 8.290 nan 0.000 0.425 65 E N -0.066 120.262 120.200 0.214 0.000 2.015 65 E HA -0.156 4.194 4.350 0.000 0.000 0.191 65 E C 1.988 178.677 176.600 0.149 0.000 0.991 65 E CA 1.390 57.950 56.400 0.266 0.000 0.802 65 E CB -0.081 29.732 29.700 0.189 0.000 0.759 65 E HN 0.226 nan 8.360 nan 0.000 0.447 66 V N 1.684 121.656 119.914 0.095 0.000 2.277 66 V HA -0.368 3.752 4.120 0.000 0.000 0.253 66 V C 2.398 178.532 176.094 0.066 0.000 1.067 66 V CA 2.300 64.639 62.300 0.066 0.000 1.047 66 V CB -0.526 31.321 31.823 0.040 0.000 0.649 66 V HN 0.369 nan 8.190 nan 0.000 0.447 67 M N -0.613 119.019 119.600 0.052 0.000 2.064 67 M HA -0.126 4.354 4.480 0.000 0.000 0.260 67 M C 2.188 178.542 176.300 0.089 0.000 1.073 67 M CA 1.953 57.279 55.300 0.044 0.000 1.124 67 M CB -0.284 32.316 32.600 -0.001 0.000 1.326 67 M HN 0.350 nan 8.290 nan 0.000 0.410 68 L N 0.810 122.106 121.223 0.122 0.000 2.064 68 L HA -0.266 4.074 4.340 0.000 0.000 0.216 68 L C 2.302 179.303 176.870 0.219 0.000 1.077 68 L CA 2.069 57.023 54.840 0.190 0.000 0.766 68 L CB -0.957 41.274 42.059 0.286 0.000 0.890 68 L HN 0.336 nan 8.230 nan 0.000 0.435 69 R N -0.874 119.739 120.500 0.189 0.000 2.070 69 R HA -0.094 4.246 4.340 0.000 0.000 0.232 69 R C 2.304 178.715 176.300 0.185 0.000 1.138 69 R CA 1.676 57.903 56.100 0.212 0.000 0.936 69 R CB -0.701 29.684 30.300 0.142 0.000 0.839 69 R HN 0.553 nan 8.270 nan 0.000 0.429 70 A N 0.259 123.149 122.820 0.117 0.000 1.873 70 A HA -0.210 4.110 4.320 0.000 0.000 0.218 70 A C 2.275 179.906 177.584 0.078 0.000 1.193 70 A CA 2.307 54.389 52.037 0.075 0.000 0.629 70 A CB -1.109 17.922 19.000 0.052 0.000 0.826 70 A HN 0.332 nan 8.150 nan 0.000 0.447 71 V N -3.336 116.642 119.914 0.107 0.000 2.427 71 V HA -0.144 3.976 4.120 0.000 0.000 0.248 71 V C 2.259 178.452 176.094 0.165 0.000 1.051 71 V CA 1.972 64.337 62.300 0.109 0.000 1.048 71 V CB -1.260 30.626 31.823 0.105 0.000 0.666 71 V HN 0.441 nan 8.190 nan 0.000 0.456 72 F N 1.059 121.043 119.950 0.056 0.000 2.031 72 F HA -0.059 4.468 4.527 0.000 0.000 0.295 72 F C 2.405 178.230 175.800 0.042 0.000 1.133 72 F CA 2.110 60.146 58.000 0.060 0.000 1.188 72 F CB -0.592 38.447 39.000 0.066 0.000 0.974 72 F HN 0.005 nan 8.300 nan 0.000 0.473 73 M N 0.246 119.718 119.600 -0.214 0.000 2.108 73 M HA -0.248 4.232 4.480 0.000 0.000 0.257 73 M C 1.837 178.004 176.300 -0.220 0.000 1.071 73 M CA 1.680 56.775 55.300 -0.342 0.000 1.093 73 M CB -1.262 31.262 32.600 -0.125 0.000 1.345 73 M HN 0.328 nan 8.290 nan 0.000 0.403 74 Q N -0.458 119.286 119.800 -0.094 0.000 2.392 74 Q HA 0.040 4.380 4.340 0.000 0.000 0.203 74 Q C 0.055 176.038 176.000 -0.029 0.000 0.917 74 Q CA 0.095 55.867 55.803 -0.051 0.000 0.939 74 Q CB 0.279 29.008 28.738 -0.015 0.000 1.063 74 Q HN 0.433 nan 8.270 nan 0.000 0.516 75 Q N 0.771 120.563 119.800 -0.013 0.000 2.460 75 Q HA -0.183 4.158 4.340 0.000 0.000 0.311 75 Q C -0.608 175.413 176.000 0.035 0.000 1.396 75 Q CA 0.750 56.570 55.803 0.027 0.000 0.838 75 Q CB -1.199 27.542 28.738 0.004 0.000 1.140 75 Q HN 0.322 nan 8.270 nan 0.000 0.415 76 R N 0.271 120.800 120.500 0.047 0.000 2.457 76 R HA 0.517 4.858 4.340 0.000 0.000 0.284 76 R C -2.117 174.209 176.300 0.044 0.000 1.024 76 R CA -1.745 54.377 56.100 0.038 0.000 1.025 76 R CB 0.678 31.000 30.300 0.036 0.000 1.063 76 R HN 0.008 nan 8.270 nan 0.000 0.493 77 P HA 0.423 nan 4.420 nan 0.000 0.282 77 P C -1.006 176.305 177.300 0.018 0.000 1.259 77 P CA -0.526 62.589 63.100 0.025 0.000 0.826 77 P CB 0.825 32.535 31.700 0.017 0.000 1.064 78 L N -1.750 119.478 121.223 0.008 0.000 2.540 78 L HA 0.648 4.988 4.340 0.000 0.000 0.256 78 L C -0.558 176.311 176.870 -0.002 0.000 1.001 78 L CA -1.178 53.663 54.840 0.002 0.000 0.843 78 L CB 2.143 44.197 42.059 -0.008 0.000 1.436 78 L HN 0.092 nan 8.230 nan 0.000 0.410 79 R N 1.647 122.161 120.500 0.023 0.000 2.265 79 R HA 0.772 5.113 4.340 0.000 0.000 0.319 79 R C -1.218 175.140 176.300 0.097 0.000 1.006 79 R CA -0.336 55.797 56.100 0.056 0.000 0.880 79 R CB 1.172 31.541 30.300 0.116 0.000 1.077 79 R HN 0.694 nan 8.270 nan 0.000 0.454 80 M N 3.989 123.622 119.600 0.056 0.000 2.395 80 M HA 0.390 4.870 4.480 0.000 0.000 0.307 80 M C -1.269 175.108 176.300 0.128 0.000 1.091 80 M CA -0.677 54.669 55.300 0.077 0.000 0.919 80 M CB 2.074 34.602 32.600 -0.120 0.000 1.662 80 M HN 0.309 nan 8.290 nan 0.000 0.440 81 F N 4.548 124.435 119.950 -0.105 0.000 2.308 81 F HA 0.559 5.086 4.527 0.000 0.000 0.370 81 F C -0.467 175.289 175.800 -0.073 0.000 1.100 81 F CA -0.923 57.036 58.000 -0.069 0.000 1.108 81 F CB 0.595 39.563 39.000 -0.053 0.000 1.293 81 F HN 0.355 nan 8.300 nan 0.000 0.478 82 L N 1.313 122.559 121.223 0.038 0.000 2.342 82 L HA 1.104 5.444 4.340 0.000 0.000 0.271 82 L C 0.300 177.175 176.870 0.008 0.000 1.008 82 L CA -0.970 53.883 54.840 0.021 0.000 0.818 82 L CB 1.721 43.772 42.059 -0.013 0.000 1.296 82 L HN 0.696 nan 8.230 nan 0.000 0.427 83 G N 1.513 110.330 108.800 0.027 0.000 2.498 83 G HA2 -0.072 3.888 3.960 0.000 0.000 0.651 83 G HA3 -0.072 3.888 3.960 0.000 0.000 0.651 83 G C -2.528 172.396 174.900 0.040 0.000 1.284 83 G CA -0.190 44.915 45.100 0.009 0.000 0.950 83 G HN 0.560 nan 8.290 nan 0.000 0.511 84 P HA 0.045 nan 4.420 nan 0.000 0.222 84 P C 0.604 177.913 177.300 0.015 0.000 1.153 84 P CA 0.767 63.874 63.100 0.011 0.000 0.798 84 P CB 0.075 31.797 31.700 0.036 0.000 0.796 85 K N 0.976 121.400 120.400 0.041 0.000 2.489 85 K HA 0.055 4.375 4.320 0.000 0.000 0.278 85 K C 0.513 177.146 176.600 0.055 0.000 1.000 85 K CA 0.607 56.926 56.287 0.054 0.000 1.012 85 K CB 0.216 32.759 32.500 0.073 0.000 0.903 85 K HN 0.240 nan 8.250 nan 0.000 0.485 86 Q N 2.181 122.016 119.800 0.058 0.000 2.342 86 Q HA 0.481 4.821 4.340 0.000 0.000 0.267 86 Q C -0.802 175.244 176.000 0.076 0.000 1.038 86 Q CA -0.664 55.176 55.803 0.062 0.000 0.832 86 Q CB 1.734 30.500 28.738 0.048 0.000 1.323 86 Q HN 0.396 nan 8.270 nan 0.000 0.448 87 L N 0.760 122.029 121.223 0.076 0.000 2.323 87 L HA 0.580 4.921 4.340 0.000 0.000 0.265 87 L C -0.511 176.409 176.870 0.084 0.000 1.012 87 L CA -0.764 54.118 54.840 0.071 0.000 0.820 87 L CB 2.531 44.594 42.059 0.006 0.000 1.334 87 L HN 0.578 nan 8.230 nan 0.000 0.427 88 T N 1.589 116.196 114.554 0.090 0.000 2.767 88 T HA 0.523 4.873 4.350 0.000 0.000 0.288 88 T C -0.929 173.851 174.700 0.134 0.000 0.963 88 T CA -0.209 61.944 62.100 0.087 0.000 1.019 88 T CB 0.818 69.723 68.868 0.063 0.000 0.923 88 T HN 0.332 nan 8.240 nan 0.000 0.468 89 F N 2.656 122.577 119.950 -0.049 0.000 2.607 89 F HA 0.548 5.075 4.527 0.000 0.000 0.322 89 F C -0.037 175.722 175.800 -0.068 0.000 1.176 89 F CA -1.034 56.919 58.000 -0.079 0.000 0.977 89 F CB 1.374 40.300 39.000 -0.123 0.000 1.242 89 F HN 0.540 nan 8.300 nan 0.000 0.465 90 E N 4.150 123.969 120.200 -0.635 0.000 2.553 90 E HA -0.110 4.240 4.350 0.000 0.000 0.264 90 E C 0.954 177.343 176.600 -0.352 0.000 1.068 90 E CA 1.559 57.568 56.400 -0.651 0.000 0.774 90 E CB -1.404 27.623 29.700 -1.121 0.000 1.349 90 E HN 1.902 nan 8.360 nan 0.000 0.404 91 G N -0.892 107.788 108.800 -0.201 0.000 2.168 91 G HA2 -0.357 3.604 3.960 0.000 0.000 0.257 91 G HA3 -0.357 3.604 3.960 0.000 0.000 0.257 91 G C 0.165 175.010 174.900 -0.092 0.000 0.997 91 G CA 0.983 46.016 45.100 -0.112 0.000 0.708 91 G HN 0.245 nan 8.290 nan 0.000 0.520 92 K N -0.254 120.083 120.400 -0.104 0.000 2.444 92 K HA 0.611 4.932 4.320 0.000 0.000 0.252 92 K C -2.708 173.891 176.600 -0.002 0.000 0.993 92 K CA -2.113 54.141 56.287 -0.055 0.000 0.847 92 K CB 2.208 34.664 32.500 -0.074 0.000 1.340 92 K HN 0.050 nan 8.250 nan 0.000 0.446 93 P HA 0.360 nan 4.420 nan 0.000 0.276 93 P C -1.228 176.125 177.300 0.087 0.000 1.244 93 P CA -0.411 62.721 63.100 0.052 0.000 0.801 93 P CB 0.982 32.705 31.700 0.040 0.000 1.006 94 A N 2.175 125.060 122.820 0.108 0.000 2.517 94 A HA 0.503 4.823 4.320 0.000 0.000 0.297 94 A C -0.860 176.799 177.584 0.126 0.000 1.050 94 A CA -0.743 51.382 52.037 0.146 0.000 0.694 94 A CB 0.685 19.810 19.000 0.209 0.000 1.277 94 A HN 0.400 nan 8.150 nan 0.000 0.400 95 L N 2.212 123.520 121.223 0.142 0.000 2.433 95 L HA 0.201 4.541 4.340 0.000 0.000 0.275 95 L C 1.021 177.982 176.870 0.152 0.000 1.128 95 L CA 0.059 54.970 54.840 0.118 0.000 0.875 95 L CB 0.539 42.648 42.059 0.083 0.000 1.171 95 L HN 0.835 nan 8.230 nan 0.000 0.463 96 E N 4.518 124.787 120.200 0.116 0.000 2.493 96 E HA 0.001 4.351 4.350 0.000 0.000 0.255 96 E C -0.586 176.095 176.600 0.134 0.000 0.999 96 E CA -0.300 56.178 56.400 0.131 0.000 0.934 96 E CB 0.614 30.372 29.700 0.096 0.000 0.940 96 E HN 0.498 nan 8.360 nan 0.000 0.473 97 L N 6.706 128.042 121.223 0.187 0.000 2.319 97 L HA 0.140 4.481 4.340 0.000 0.000 0.280 97 L C 1.038 177.919 176.870 0.018 0.000 1.099 97 L CA -0.112 54.778 54.840 0.084 0.000 0.828 97 L CB 0.601 42.713 42.059 0.088 0.000 1.150 97 L HN 0.720 nan 8.230 nan 0.000 0.442 98 I N 1.340 121.911 120.570 0.002 0.000 4.187 98 I HA 0.357 4.527 4.170 0.000 0.000 0.326 98 I C 0.435 176.485 176.117 -0.112 0.000 1.302 98 I CA -0.234 61.048 61.300 -0.030 0.000 1.196 98 I CB 0.357 38.371 38.000 0.023 0.000 1.095 98 I HN 0.602 nan 8.210 nan 0.000 0.411 99 R N 2.505 122.929 120.500 -0.127 0.000 2.858 99 R HA 0.546 4.886 4.340 0.000 0.000 0.252 99 R C -1.859 174.343 176.300 -0.164 0.000 1.063 99 R CA -0.540 55.422 56.100 -0.229 0.000 0.955 99 R CB 1.543 31.600 30.300 -0.405 0.000 1.259 99 R HN 0.339 nan 8.270 nan 0.000 0.477 100 M N 1.811 121.308 119.600 -0.172 0.000 2.520 100 M HA 0.716 5.196 4.480 0.000 0.000 0.283 100 M C -1.718 174.530 176.300 -0.087 0.000 1.237 100 M CA -0.982 54.269 55.300 -0.082 0.000 0.885 100 M CB 2.652 35.187 32.600 -0.108 0.000 1.727 100 M HN 0.202 nan 8.290 nan 0.000 0.468 101 V N 0.652 120.550 119.914 -0.027 0.000 2.808 101 V HA 0.392 4.512 4.120 0.000 0.000 0.308 101 V C -0.478 175.615 176.094 -0.001 0.000 1.099 101 V CA -0.639 61.645 62.300 -0.027 0.000 0.920 101 V CB 1.902 33.710 31.823 -0.026 0.000 1.014 101 V HN 1.018 nan 8.190 nan 0.000 0.425 102 E N 1.604 121.800 120.200 -0.006 0.000 2.413 102 E HA 0.077 4.427 4.350 0.000 0.000 0.263 102 E C -0.664 175.942 176.600 0.009 0.000 1.015 102 E CA -0.294 56.108 56.400 0.004 0.000 0.916 102 E CB 0.680 30.381 29.700 0.003 0.000 0.947 102 E HN 0.797 nan 8.360 nan 0.000 0.440 103 c N 3.663 122.270 118.600 0.012 0.000 2.499 103 c HA 0.080 4.650 4.570 0.000 0.000 0.386 103 c C 1.730 175.825 174.090 0.009 0.000 1.293 103 c CA -0.278 56.058 56.329 0.012 0.000 1.884 103 c CB 0.479 42.995 42.510 0.011 0.000 2.509 103 c HN 0.841 nan 8.230 nan 0.000 0.566 104 S N 1.732 117.437 115.700 0.009 0.000 2.421 104 S HA 0.375 4.845 4.470 0.000 0.000 0.224 104 S C 0.725 175.329 174.600 0.006 0.000 1.035 104 S CA 0.966 59.170 58.200 0.006 0.000 0.953 104 S CB 0.016 63.219 63.200 0.006 0.000 0.810 104 S HN 1.143 nan 8.310 nan 0.000 0.497 105 G N 0.431 109.234 108.800 0.006 0.000 2.320 105 G HA2 0.244 4.204 3.960 0.000 0.000 0.296 105 G HA3 0.244 4.204 3.960 0.000 0.000 0.296 105 G C -0.183 174.719 174.900 0.005 0.000 1.306 105 G CA -0.117 44.986 45.100 0.005 0.000 0.836 105 G HN 0.170 nan 8.290 nan 0.000 0.517 106 K N -0.289 120.113 120.400 0.003 0.000 2.281 106 K HA -0.153 4.168 4.320 0.000 0.000 0.203 106 K C 1.864 178.465 176.600 0.002 0.000 1.046 106 K CA 1.958 58.246 56.287 0.002 0.000 0.938 106 K CB -0.120 32.380 32.500 0.000 0.000 0.737 106 K HN 0.419 nan 8.250 nan 0.000 0.458 107 Q N 1.997 121.799 119.800 0.003 0.000 2.234 107 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 107 Q C 0.939 176.943 176.000 0.007 0.000 0.980 107 Q CA 1.922 57.728 55.803 0.004 0.000 0.869 107 Q CB -0.318 28.423 28.738 0.004 0.000 0.912 107 Q HN 0.819 nan 8.270 nan 0.000 0.436 108 D N -1.834 118.571 120.400 0.009 0.000 2.510 108 D HA 0.085 4.726 4.640 0.000 0.000 0.234 108 D C -0.215 176.094 176.300 0.015 0.000 1.178 108 D CA -0.309 53.701 54.000 0.016 0.000 0.816 108 D CB -0.061 40.752 40.800 0.021 0.000 1.143 108 D HN 0.054 nan 8.370 nan 0.000 0.526 109 c N 2.364 120.969 118.600 0.008 0.000 3.328 109 c HA 0.414 4.984 4.570 0.000 0.000 0.230 109 c C -2.424 171.665 174.090 -0.002 0.000 1.232 109 c CA -1.088 55.242 56.329 0.003 0.000 1.431 109 c CB 0.469 42.982 42.510 0.005 0.000 1.818 109 c HN 0.118 nan 8.230 nan 0.000 0.484 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 110 P CB 0.000 31.694 31.700 -0.010 0.000 0.726