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 2pek_1_C DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQALS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLTQ 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.434 176.600 -0.276 0.000 1.382 2 E CA 0.000 56.084 56.400 -0.527 0.000 0.976 2 E CB 0.000 29.353 29.700 -0.578 0.000 0.812 3 F N 0.867 120.816 119.950 -0.002 0.000 2.187 3 F HA 0.153 4.679 4.527 -0.000 0.000 0.295 3 F C 3.303 179.103 175.800 -0.000 0.000 1.091 3 F CA 1.729 59.728 58.000 -0.002 0.000 1.308 3 F CB -0.274 38.725 39.000 -0.002 0.000 1.030 3 F HN 0.720 nan 8.300 nan 0.000 0.487 4 K N 1.348 121.841 120.400 0.155 0.000 2.034 4 K HA -0.265 4.055 4.320 0.000 0.000 0.214 4 K C 2.114 178.756 176.600 0.069 0.000 1.051 4 K CA 2.567 58.910 56.287 0.094 0.000 0.931 4 K CB -1.823 30.711 32.500 0.057 0.000 0.715 4 K HN 0.344 nan 8.250 nan 0.000 0.446 5 K N 0.447 120.875 120.400 0.047 0.000 2.009 5 K HA -0.019 4.301 4.320 0.000 0.000 0.210 5 K C 2.571 179.198 176.600 0.045 0.000 1.049 5 K CA 1.929 58.236 56.287 0.034 0.000 0.929 5 K CB -1.236 31.273 32.500 0.015 0.000 0.714 5 K HN 0.355 nan 8.250 nan 0.000 0.440 6 V N 0.878 120.832 119.914 0.066 0.000 2.358 6 V HA -0.169 3.951 4.120 0.000 0.000 0.246 6 V C 2.930 179.064 176.094 0.066 0.000 1.047 6 V CA 1.791 64.134 62.300 0.071 0.000 1.035 6 V CB -0.937 30.949 31.823 0.105 0.000 0.658 6 V HN 0.704 nan 8.190 nan 0.000 0.452 7 A N 0.629 123.498 122.820 0.082 0.000 1.869 7 A HA -0.334 3.986 4.320 0.000 0.000 0.218 7 A C 2.503 180.112 177.584 0.041 0.000 1.203 7 A CA 3.455 55.525 52.037 0.055 0.000 0.638 7 A CB -1.035 18.002 19.000 0.060 0.000 0.831 7 A HN 0.537 nan 8.150 nan 0.000 0.450 8 K N -0.081 120.343 120.400 0.042 0.000 2.113 8 K HA -0.211 4.109 4.320 0.000 0.000 0.208 8 K C 1.765 178.383 176.600 0.031 0.000 1.047 8 K CA 2.069 58.376 56.287 0.034 0.000 0.928 8 K CB -0.912 31.607 32.500 0.031 0.000 0.716 8 K HN 0.813 nan 8.250 nan 0.000 0.446 9 E N -0.375 119.842 120.200 0.030 0.000 2.112 9 E HA -0.068 4.282 4.350 0.000 0.000 0.190 9 E C 2.347 178.961 176.600 0.023 0.000 0.979 9 E CA 1.344 57.759 56.400 0.025 0.000 0.814 9 E CB -0.032 29.681 29.700 0.021 0.000 0.762 9 E HN 0.579 nan 8.360 nan 0.000 0.460 10 T N 1.199 115.767 114.554 0.023 0.000 2.777 10 T HA -0.127 4.223 4.350 0.000 0.000 0.266 10 T C 2.091 176.806 174.700 0.025 0.000 1.040 10 T CA 1.153 63.264 62.100 0.017 0.000 1.141 10 T CB -0.233 68.643 68.868 0.014 0.000 0.868 10 T HN 0.232 nan 8.240 nan 0.000 0.444 11 A N 1.233 124.070 122.820 0.029 0.000 1.883 11 A HA -0.073 4.247 4.320 0.000 0.000 0.217 11 A C 2.288 179.898 177.584 0.042 0.000 1.186 11 A CA 1.397 53.455 52.037 0.035 0.000 0.624 11 A CB -0.878 18.142 19.000 0.032 0.000 0.822 11 A HN 0.508 nan 8.150 nan 0.000 0.444 12 I N -0.722 119.870 120.570 0.038 0.000 2.226 12 I HA -0.228 3.942 4.170 0.000 0.000 0.245 12 I C 2.648 178.794 176.117 0.049 0.000 1.100 12 I CA 1.766 63.091 61.300 0.041 0.000 1.374 12 I CB -0.482 37.538 38.000 0.035 0.000 1.057 12 I HN 0.260 nan 8.210 nan 0.000 0.413 13 T N 0.992 115.572 114.554 0.042 0.000 2.684 13 T HA -0.153 4.197 4.350 0.000 0.000 0.267 13 T C 1.841 176.594 174.700 0.089 0.000 1.036 13 T CA 1.152 63.281 62.100 0.047 0.000 1.148 13 T CB -0.203 68.674 68.868 0.015 0.000 0.863 13 T HN 0.044 nan 8.240 nan 0.000 0.436 14 L N 1.366 122.640 121.223 0.085 0.000 1.956 14 L HA -0.160 4.180 4.340 0.000 0.000 0.216 14 L C 2.696 179.657 176.870 0.152 0.000 1.073 14 L CA 1.835 56.757 54.840 0.136 0.000 0.762 14 L CB -1.490 40.628 42.059 0.098 0.000 0.889 14 L HN 0.379 nan 8.230 nan 0.000 0.433 15 Q N -1.282 118.578 119.800 0.100 0.000 2.142 15 Q HA -0.300 4.040 4.340 0.000 0.000 0.213 15 Q C 2.348 178.401 176.000 0.089 0.000 1.004 15 Q CA 2.785 58.638 55.803 0.083 0.000 0.883 15 Q CB -0.204 28.572 28.738 0.064 0.000 0.939 15 Q HN 0.457 nan 8.270 nan 0.000 0.413 16 S N -1.134 114.624 115.700 0.096 0.000 2.355 16 S HA -0.154 4.316 4.470 0.000 0.000 0.222 16 S C 1.542 176.215 174.600 0.121 0.000 1.031 16 S CA 1.068 59.320 58.200 0.087 0.000 0.993 16 S CB -0.529 62.715 63.200 0.072 0.000 0.859 16 S HN 0.617 nan 8.310 nan 0.000 0.453 17 Y N 2.230 122.557 120.300 0.044 0.000 2.128 17 Y HA -0.079 4.471 4.550 0.000 0.000 0.284 17 Y C 1.896 177.883 175.900 0.145 0.000 1.154 17 Y CA 1.516 59.668 58.100 0.086 0.000 1.149 17 Y CB -0.505 37.989 38.460 0.057 0.000 0.976 17 Y HN 0.198 nan 8.280 nan 0.000 0.505 18 L N -0.801 120.467 121.223 0.075 0.000 2.187 18 L HA -0.245 4.095 4.340 0.000 0.000 0.213 18 L C 2.152 178.987 176.870 -0.059 0.000 1.100 18 L CA 1.750 56.575 54.840 -0.024 0.000 0.765 18 L CB -0.852 41.241 42.059 0.056 0.000 0.904 18 L HN 0.290 nan 8.230 nan 0.000 0.437 19 T N -1.315 113.231 114.554 -0.012 0.000 2.812 19 T HA -0.227 4.123 4.350 0.000 0.000 0.264 19 T C 1.666 176.328 174.700 -0.063 0.000 1.042 19 T CA 1.237 63.328 62.100 -0.014 0.000 1.140 19 T CB -0.374 68.508 68.868 0.022 0.000 0.870 19 T HN 0.367 nan 8.240 nan 0.000 0.445 20 Y N 2.144 122.318 120.300 -0.210 0.000 2.128 20 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 20 Y C 2.640 178.393 175.900 -0.246 0.000 1.154 20 Y CA 1.715 59.666 58.100 -0.249 0.000 1.149 20 Y CB -0.549 37.750 38.460 -0.268 0.000 0.976 20 Y HN 0.047 nan 8.280 nan 0.000 0.505 21 Q N 0.791 120.262 119.800 -0.550 0.000 2.061 21 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 21 Q C 2.469 178.256 176.000 -0.356 0.000 0.984 21 Q CA 2.304 57.770 55.803 -0.562 0.000 0.846 21 Q CB -0.918 27.583 28.738 -0.395 0.000 0.902 21 Q HN 0.603 nan 8.270 nan 0.000 0.421 22 A N -0.856 121.834 122.820 -0.217 0.000 2.024 22 A HA -0.129 4.191 4.320 0.000 0.000 0.220 22 A C 2.203 179.716 177.584 -0.118 0.000 1.164 22 A CA 1.621 53.582 52.037 -0.127 0.000 0.643 22 A CB -0.567 18.395 19.000 -0.063 0.000 0.806 22 A HN 0.271 nan 8.150 nan 0.000 0.451 23 V N -0.471 119.350 119.914 -0.154 0.000 2.407 23 V HA -0.172 3.948 4.120 0.000 0.000 0.245 23 V C 2.557 178.564 176.094 -0.146 0.000 1.041 23 V CA 1.682 63.926 62.300 -0.092 0.000 1.040 23 V CB -0.750 31.058 31.823 -0.025 0.000 0.671 23 V HN 0.494 nan 8.190 nan 0.000 0.455 24 R N -0.180 120.133 120.500 -0.311 0.000 2.103 24 R HA -0.172 4.168 4.340 0.000 0.000 0.234 24 R C 2.359 178.561 176.300 -0.162 0.000 1.132 24 R CA 1.788 57.718 56.100 -0.283 0.000 0.925 24 R CB -0.712 29.312 30.300 -0.461 0.000 0.842 24 R HN 0.354 nan 8.270 nan 0.000 0.430 25 L N 0.643 121.769 121.223 -0.163 0.000 1.997 25 L HA -0.269 4.071 4.340 0.000 0.000 0.216 25 L C 2.560 179.392 176.870 -0.064 0.000 1.074 25 L CA 1.903 56.683 54.840 -0.100 0.000 0.763 25 L CB -0.774 41.227 42.059 -0.095 0.000 0.890 25 L HN 0.314 nan 8.230 nan 0.000 0.434 26 I N -0.280 120.257 120.570 -0.055 0.000 2.226 26 I HA -0.297 3.873 4.170 0.000 0.000 0.245 26 I C 2.695 178.808 176.117 -0.008 0.000 1.100 26 I CA 1.529 62.815 61.300 -0.024 0.000 1.374 26 I CB -0.162 37.833 38.000 -0.008 0.000 1.057 26 I HN 0.360 nan 8.210 nan 0.000 0.413 27 S N 0.120 115.814 115.700 -0.009 0.000 2.368 27 S HA -0.254 4.216 4.470 0.000 0.000 0.224 27 S C 1.862 176.463 174.600 0.001 0.000 1.029 27 S CA 0.938 59.145 58.200 0.012 0.000 0.988 27 S CB -0.542 62.670 63.200 0.021 0.000 0.838 27 S HN 0.332 nan 8.310 nan 0.000 0.462 28 Q N 2.629 122.418 119.800 -0.018 0.000 2.029 28 Q HA -0.112 4.228 4.340 0.000 0.000 0.209 28 Q C 2.239 178.232 176.000 -0.011 0.000 0.999 28 Q CA 2.434 58.227 55.803 -0.018 0.000 0.857 28 Q CB -1.245 27.473 28.738 -0.033 0.000 0.926 28 Q HN 0.608 nan 8.270 nan 0.000 0.415 29 A N 0.009 122.820 122.820 -0.015 0.000 1.908 29 A HA -0.169 4.151 4.320 0.000 0.000 0.218 29 A C 2.233 179.815 177.584 -0.003 0.000 1.181 29 A CA 1.683 53.713 52.037 -0.011 0.000 0.627 29 A CB -0.868 18.123 19.000 -0.014 0.000 0.818 29 A HN 0.478 nan 8.150 nan 0.000 0.445 30 L N 0.453 121.678 121.223 0.004 0.000 2.141 30 L HA -0.162 4.178 4.340 0.000 0.000 0.209 30 L C 2.962 179.841 176.870 0.015 0.000 1.094 30 L CA 1.443 56.290 54.840 0.012 0.000 0.763 30 L CB -0.511 41.563 42.059 0.025 0.000 0.908 30 L HN 0.636 nan 8.230 nan 0.000 0.437 31 S N -0.771 114.939 115.700 0.016 0.000 2.419 31 S HA -0.269 4.201 4.470 0.000 0.000 0.235 31 S C 1.745 176.352 174.600 0.012 0.000 1.019 31 S CA 1.483 59.694 58.200 0.018 0.000 0.982 31 S CB -0.291 62.919 63.200 0.016 0.000 0.789 31 S HN 0.543 nan 8.310 nan 0.000 0.490 32 E N 0.694 120.898 120.200 0.007 0.000 2.046 32 E HA -0.093 4.257 4.350 0.000 0.000 0.190 32 E C 1.774 178.376 176.600 0.003 0.000 0.982 32 E CA 1.387 57.789 56.400 0.004 0.000 0.800 32 E CB -0.126 29.574 29.700 -0.000 0.000 0.756 32 E HN 0.504 nan 8.360 nan 0.000 0.449 33 T N -0.811 113.745 114.554 0.003 0.000 3.010 33 T HA 0.190 4.540 4.350 0.000 0.000 0.257 33 T C 0.033 174.733 174.700 0.000 0.000 1.020 33 T CA -0.216 61.884 62.100 -0.000 0.000 0.938 33 T CB 0.221 69.087 68.868 -0.004 0.000 1.049 33 T HN 0.008 nan 8.240 nan 0.000 0.522 34 N N 1.036 119.740 118.700 0.006 0.000 2.635 34 N HA 0.145 4.885 4.740 0.000 0.000 0.252 34 N C -2.546 172.976 175.510 0.022 0.000 1.589 34 N CA -0.590 52.465 53.050 0.008 0.000 0.828 34 N CB 1.774 40.264 38.487 0.004 0.000 1.403 34 N HN 0.150 nan 8.380 nan 0.000 0.518 35 P HA -0.177 nan 4.420 nan 0.000 0.216 35 P C 1.521 178.851 177.300 0.049 0.000 1.154 35 P CA 1.439 64.558 63.100 0.032 0.000 0.865 35 P CB 0.256 31.971 31.700 0.025 0.000 0.789 36 G N 0.096 108.923 108.800 0.045 0.000 2.514 36 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 36 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 36 G C 1.744 176.709 174.900 0.108 0.000 1.198 36 G CA 0.950 46.088 45.100 0.064 0.000 0.780 36 G HN 0.291 nan 8.290 nan 0.000 0.565 37 Q N -0.085 119.761 119.800 0.075 0.000 2.135 37 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 37 Q C 2.976 179.084 176.000 0.180 0.000 0.981 37 Q CA 1.311 57.181 55.803 0.111 0.000 0.856 37 Q CB -0.256 28.503 28.738 0.035 0.000 0.902 37 Q HN 0.499 nan 8.270 nan 0.000 0.425 38 A N 0.440 123.330 122.820 0.118 0.000 1.873 38 A HA -0.176 4.144 4.320 0.000 0.000 0.215 38 A C 1.930 179.587 177.584 0.122 0.000 1.186 38 A CA 1.201 53.300 52.037 0.104 0.000 0.616 38 A CB -0.563 18.474 19.000 0.062 0.000 0.823 38 A HN 0.364 nan 8.150 nan 0.000 0.442 39 I N -2.648 117.997 120.570 0.125 0.000 2.226 39 I HA -0.260 3.910 4.170 0.000 0.000 0.245 39 I C 2.373 178.577 176.117 0.146 0.000 1.100 39 I CA 1.467 62.835 61.300 0.114 0.000 1.374 39 I CB -0.321 37.740 38.000 0.101 0.000 1.057 39 I HN 0.673 nan 8.210 nan 0.000 0.413 40 W N 1.289 122.615 121.300 0.043 0.000 2.333 40 W HA -0.266 4.394 4.660 0.000 0.000 0.316 40 W C 2.371 178.945 176.519 0.092 0.000 1.215 40 W CA 1.417 58.797 57.345 0.058 0.000 1.278 40 W CB -0.439 29.034 29.460 0.022 0.000 1.154 40 W HN 0.039 nan 8.180 nan 0.000 0.486 41 L N 1.279 122.673 121.223 0.286 0.000 2.043 41 L HA -0.087 4.253 4.340 0.000 0.000 0.212 41 L C 2.459 179.351 176.870 0.036 0.000 1.075 41 L CA 2.677 57.601 54.840 0.140 0.000 0.752 41 L CB -1.554 40.624 42.059 0.199 0.000 0.891 41 L HN 0.144 nan 8.230 nan 0.000 0.432 42 G N -1.587 107.241 108.800 0.046 0.000 2.421 42 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 42 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 42 G C 1.504 176.404 174.900 0.001 0.000 1.171 42 G CA 0.764 45.888 45.100 0.040 0.000 0.775 42 G HN 0.506 nan 8.290 nan 0.000 0.543 43 E N -0.677 119.481 120.200 -0.070 0.000 2.208 43 E HA -0.017 4.333 4.350 0.000 0.000 0.193 43 E C 1.938 178.445 176.600 -0.154 0.000 0.988 43 E CA 0.258 56.593 56.400 -0.108 0.000 0.828 43 E CB -0.169 29.459 29.700 -0.121 0.000 0.763 43 E HN 0.483 nan 8.360 nan 0.000 0.478 44 F N 0.781 120.460 119.950 -0.453 0.000 2.234 44 F HA -0.134 4.393 4.527 0.000 0.000 0.299 44 F C 2.045 177.809 175.800 -0.060 0.000 1.087 44 F CA 1.030 58.772 58.000 -0.430 0.000 1.340 44 F CB 0.165 38.616 39.000 -0.916 0.000 1.031 44 F HN -0.133 nan 8.300 nan 0.000 0.500 45 S N 0.160 115.954 115.700 0.155 0.000 2.453 45 S HA -0.081 4.389 4.470 0.000 0.000 0.231 45 S C 2.229 176.873 174.600 0.072 0.000 1.005 45 S CA 1.069 59.426 58.200 0.261 0.000 0.949 45 S CB -0.438 62.924 63.200 0.269 0.000 0.774 45 S HN 0.534 nan 8.310 nan 0.000 0.510 46 K N 2.083 122.474 120.400 -0.015 0.000 2.025 46 K HA 0.018 4.338 4.320 0.000 0.000 0.207 46 K C 1.965 178.485 176.600 -0.134 0.000 1.049 46 K CA 1.289 57.541 56.287 -0.059 0.000 0.933 46 K CB -0.691 31.773 32.500 -0.061 0.000 0.714 46 K HN 0.417 nan 8.250 nan 0.000 0.438 47 R N -0.384 119.977 120.500 -0.231 0.000 2.148 47 R HA 0.040 4.380 4.340 0.000 0.000 0.223 47 R C -0.033 175.859 176.300 -0.681 0.000 1.088 47 R CA 0.924 56.760 56.100 -0.440 0.000 0.985 47 R CB -0.070 29.928 30.300 -0.504 0.000 0.880 47 R HN 0.657 nan 8.270 nan 0.000 0.451 48 H N -0.349 118.519 119.070 -0.337 0.000 2.840 48 H HA 0.261 4.818 4.556 0.000 0.000 0.340 48 H C -2.548 172.804 175.328 0.039 0.000 1.004 48 H CA -2.614 53.317 56.048 -0.196 0.000 1.288 48 H CB 1.403 30.949 29.762 -0.360 0.000 1.607 48 H HN -0.091 nan 8.280 nan 0.000 0.522 49 P HA 0.086 nan 4.420 nan 0.000 0.276 49 P C 0.717 178.056 177.300 0.066 0.000 1.230 49 P CA -0.195 62.948 63.100 0.072 0.000 0.776 49 P CB 1.385 33.096 31.700 0.018 0.000 0.888 50 I N 1.208 121.707 120.570 -0.119 0.000 2.614 50 I HA -0.247 3.923 4.170 0.000 0.000 0.258 50 I C 2.843 178.885 176.117 -0.125 0.000 1.189 50 I CA 1.372 62.468 61.300 -0.340 0.000 1.462 50 I CB -1.432 36.321 38.000 -0.411 0.000 1.092 50 I HN 0.330 nan 8.210 nan 0.000 0.442 51 Q N 1.747 121.507 119.800 -0.066 0.000 2.152 51 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 51 Q C 1.609 177.612 176.000 0.006 0.000 0.985 51 Q CA 2.013 57.798 55.803 -0.031 0.000 0.863 51 Q CB -1.410 27.309 28.738 -0.031 0.000 0.904 51 Q HN 0.755 nan 8.270 nan 0.000 0.422 52 E N 0.819 121.037 120.200 0.031 0.000 2.026 52 E HA 0.465 4.815 4.350 0.000 0.000 0.253 52 E C 1.249 177.912 176.600 0.104 0.000 1.056 52 E CA 0.268 56.705 56.400 0.062 0.000 0.927 52 E CB -0.293 29.448 29.700 0.068 0.000 1.172 52 E HN 0.807 nan 8.360 nan 0.000 0.445 53 S N 0.616 116.366 115.700 0.084 0.000 2.368 53 S HA -0.201 4.269 4.470 0.000 0.000 0.225 53 S C 1.334 176.044 174.600 0.183 0.000 1.030 53 S CA 1.513 59.784 58.200 0.118 0.000 0.999 53 S CB -0.030 63.213 63.200 0.073 0.000 0.844 53 S HN 0.548 nan 8.310 nan 0.000 0.459 54 D N 1.694 122.170 120.400 0.127 0.000 2.178 54 D HA 0.014 4.654 4.640 0.000 0.000 0.201 54 D C 1.932 178.306 176.300 0.123 0.000 0.980 54 D CA 0.918 54.986 54.000 0.113 0.000 0.842 54 D CB -0.333 40.514 40.800 0.079 0.000 0.948 54 D HN 0.427 nan 8.370 nan 0.000 0.472 55 L N -0.598 120.706 121.223 0.135 0.000 2.072 55 L HA -0.148 4.193 4.340 0.000 0.000 0.205 55 L C 2.396 179.366 176.870 0.167 0.000 1.079 55 L CA 0.723 55.641 54.840 0.130 0.000 0.752 55 L CB -0.514 41.618 42.059 0.121 0.000 0.906 55 L HN 0.041 nan 8.230 nan 0.000 0.436 56 Y N 1.012 121.367 120.300 0.091 0.000 2.128 56 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 56 Y C 2.372 178.368 175.900 0.159 0.000 1.154 56 Y CA 1.684 59.866 58.100 0.136 0.000 1.149 56 Y CB -0.200 38.348 38.460 0.147 0.000 0.976 56 Y HN -0.013 nan 8.280 nan 0.000 0.505 57 L N -0.073 121.291 121.223 0.235 0.000 2.083 57 L HA -0.214 4.126 4.340 0.000 0.000 0.209 57 L C 2.396 179.279 176.870 0.022 0.000 1.083 57 L CA 1.758 56.662 54.840 0.107 0.000 0.752 57 L CB -0.521 41.621 42.059 0.139 0.000 0.899 57 L HN 0.303 nan 8.230 nan 0.000 0.433 58 E N -0.014 120.214 120.200 0.046 0.000 2.047 58 E HA -0.195 4.155 4.350 0.000 0.000 0.191 58 E C 2.344 178.950 176.600 0.010 0.000 0.987 58 E CA 1.023 57.440 56.400 0.027 0.000 0.799 58 E CB -0.172 29.554 29.700 0.043 0.000 0.752 58 E HN 0.475 nan 8.360 nan 0.000 0.449 59 A N 1.267 124.089 122.820 0.004 0.000 1.903 59 A HA -0.284 4.036 4.320 0.000 0.000 0.219 59 A C 2.158 179.770 177.584 0.047 0.000 1.191 59 A CA 1.929 53.948 52.037 -0.029 0.000 0.638 59 A CB -0.562 18.250 19.000 -0.313 0.000 0.823 59 A HN 0.255 nan 8.150 nan 0.000 0.451 60 M N -1.862 117.720 119.600 -0.030 0.000 2.200 60 M HA -0.098 4.383 4.480 0.000 0.000 0.265 60 M C 2.111 178.316 176.300 -0.158 0.000 1.066 60 M CA 1.310 56.416 55.300 -0.323 0.000 1.127 60 M CB -0.160 32.045 32.600 -0.657 0.000 1.379 60 M HN 0.350 nan 8.290 nan 0.000 0.420 61 M N 0.535 120.079 119.600 -0.093 0.000 2.146 61 M HA -0.301 4.179 4.480 0.000 0.000 0.251 61 M C 1.941 178.215 176.300 -0.043 0.000 1.083 61 M CA 2.029 57.296 55.300 -0.056 0.000 1.076 61 M CB -1.422 31.164 32.600 -0.024 0.000 1.332 61 M HN 0.372 nan 8.290 nan 0.000 0.400 62 L N -1.270 119.944 121.223 -0.016 0.000 2.005 62 L HA -0.217 4.124 4.340 0.000 0.000 0.207 62 L C 2.258 179.123 176.870 -0.009 0.000 1.072 62 L CA 1.397 56.240 54.840 0.005 0.000 0.744 62 L CB -0.721 41.364 42.059 0.043 0.000 0.895 62 L HN 0.348 nan 8.230 nan 0.000 0.433 63 E N -0.709 119.493 120.200 0.004 0.000 2.086 63 E HA -0.030 4.320 4.350 0.000 0.000 0.190 63 E C 0.509 176.989 176.600 -0.199 0.000 0.975 63 E CA 0.407 56.794 56.400 -0.021 0.000 0.813 63 E CB 0.197 30.015 29.700 0.196 0.000 0.768 63 E HN 0.206 nan 8.360 nan 0.000 0.457 64 N N 0.339 118.900 118.700 -0.233 0.000 2.640 64 N HA 0.098 4.838 4.740 0.000 0.000 0.262 64 N C -0.219 175.174 175.510 -0.195 0.000 1.174 64 N CA -0.010 52.855 53.050 -0.309 0.000 0.791 64 N CB 0.964 39.110 38.487 -0.568 0.000 1.279 64 N HN -0.106 nan 8.380 nan 0.000 0.535 65 K N 0.919 121.233 120.400 -0.144 0.000 2.026 65 K HA -0.142 4.178 4.320 0.000 0.000 0.208 65 K C 1.404 177.950 176.600 -0.090 0.000 1.048 65 K CA 1.187 57.415 56.287 -0.099 0.000 0.929 65 K CB 0.236 32.690 32.500 -0.076 0.000 0.713 65 K HN 0.542 nan 8.250 nan 0.000 0.439 66 E N 0.743 120.882 120.200 -0.102 0.000 2.070 66 E HA -0.252 4.099 4.350 0.000 0.000 0.197 66 E C 1.910 178.465 176.600 -0.074 0.000 1.004 66 E CA 1.144 57.493 56.400 -0.084 0.000 0.805 66 E CB 0.058 29.701 29.700 -0.095 0.000 0.744 66 E HN 0.059 nan 8.360 nan 0.000 0.451 67 L N 0.409 121.574 121.223 -0.096 0.000 1.976 67 L HA -0.190 4.150 4.340 0.000 0.000 0.209 67 L C 2.568 179.414 176.870 -0.040 0.000 1.071 67 L CA 1.268 56.072 54.840 -0.060 0.000 0.746 67 L CB -0.985 41.041 42.059 -0.055 0.000 0.890 67 L HN 0.099 nan 8.230 nan 0.000 0.432 68 V N -0.499 119.378 119.914 -0.061 0.000 2.332 68 V HA -0.324 3.796 4.120 0.000 0.000 0.248 68 V C 2.529 178.615 176.094 -0.014 0.000 1.055 68 V CA 1.755 64.032 62.300 -0.037 0.000 1.038 68 V CB -0.650 31.140 31.823 -0.055 0.000 0.651 68 V HN 0.375 nan 8.190 nan 0.000 0.450 69 L N -0.871 120.337 121.223 -0.025 0.000 2.042 69 L HA -0.170 4.170 4.340 0.000 0.000 0.210 69 L C 2.885 179.750 176.870 -0.008 0.000 1.076 69 L CA 1.504 56.334 54.840 -0.015 0.000 0.749 69 L CB -0.672 41.373 42.059 -0.023 0.000 0.893 69 L HN 0.216 nan 8.230 nan 0.000 0.432 70 R N 0.421 120.913 120.500 -0.012 0.000 2.083 70 R HA -0.141 4.199 4.340 0.000 0.000 0.237 70 R C 2.223 178.525 176.300 0.003 0.000 1.137 70 R CA 1.599 57.694 56.100 -0.007 0.000 0.951 70 R CB -0.537 29.756 30.300 -0.010 0.000 0.851 70 R HN 0.392 nan 8.270 nan 0.000 0.434 71 I N 1.100 121.679 120.570 0.015 0.000 2.163 71 I HA -0.334 3.836 4.170 0.000 0.000 0.243 71 I C 2.430 178.564 176.117 0.029 0.000 1.085 71 I CA 1.356 62.675 61.300 0.032 0.000 1.347 71 I CB -0.520 37.524 38.000 0.074 0.000 1.044 71 I HN 0.153 nan 8.210 nan 0.000 0.408 72 L N 0.186 121.425 121.223 0.027 0.000 1.989 72 L HA -0.225 4.115 4.340 0.000 0.000 0.211 72 L C 2.720 179.600 176.870 0.017 0.000 1.071 72 L CA 1.858 56.713 54.840 0.026 0.000 0.749 72 L CB -1.142 40.930 42.059 0.021 0.000 0.890 72 L HN 0.258 nan 8.230 nan 0.000 0.431 73 T N -0.497 114.062 114.554 0.009 0.000 2.674 73 T HA -0.165 4.186 4.350 0.000 0.000 0.265 73 T C 2.019 176.721 174.700 0.004 0.000 1.039 73 T CA 1.467 63.571 62.100 0.006 0.000 1.150 73 T CB -0.323 68.545 68.868 0.000 0.000 0.864 73 T HN 0.043 nan 8.240 nan 0.000 0.427 74 V N 2.938 122.851 119.914 -0.001 0.000 2.332 74 V HA -0.247 3.873 4.120 0.000 0.000 0.248 74 V C 2.792 178.882 176.094 -0.007 0.000 1.055 74 V CA 2.132 64.427 62.300 -0.008 0.000 1.038 74 V CB -0.778 31.035 31.823 -0.016 0.000 0.651 74 V HN 0.527 nan 8.190 nan 0.000 0.450 75 R N 0.773 121.273 120.500 -0.001 0.000 2.096 75 R HA -0.238 4.102 4.340 0.000 0.000 0.235 75 R C 2.116 178.424 176.300 0.013 0.000 1.127 75 R CA 2.309 58.410 56.100 0.002 0.000 0.968 75 R CB -0.518 29.790 30.300 0.013 0.000 0.861 75 R HN 0.671 nan 8.270 nan 0.000 0.440 76 E N 0.560 120.770 120.200 0.016 0.000 2.072 76 E HA -0.146 4.204 4.350 0.000 0.000 0.190 76 E C 1.476 178.088 176.600 0.020 0.000 0.982 76 E CA 1.063 57.476 56.400 0.021 0.000 0.803 76 E CB 0.063 29.776 29.700 0.020 0.000 0.755 76 E HN 0.399 nan 8.360 nan 0.000 0.453 77 N N 0.884 119.592 118.700 0.013 0.000 2.058 77 N HA -0.176 4.564 4.740 0.000 0.000 0.191 77 N C 1.930 177.446 175.510 0.011 0.000 1.037 77 N CA 0.769 53.826 53.050 0.011 0.000 0.848 77 N CB -0.567 37.921 38.487 0.002 0.000 1.021 77 N HN 0.148 nan 8.380 nan 0.000 0.422 78 L N 1.349 122.574 121.223 0.002 0.000 2.021 78 L HA -0.201 4.139 4.340 0.000 0.000 0.215 78 L C 2.176 179.060 176.870 0.024 0.000 1.074 78 L CA 1.750 56.589 54.840 -0.000 0.000 0.760 78 L CB -0.980 41.070 42.059 -0.016 0.000 0.889 78 L HN 0.175 nan 8.230 nan 0.000 0.433 79 A N -1.005 121.835 122.820 0.034 0.000 1.841 79 A HA -0.302 4.018 4.320 0.000 0.000 0.216 79 A C 2.239 179.863 177.584 0.067 0.000 1.199 79 A CA 1.835 53.904 52.037 0.054 0.000 0.621 79 A CB -0.970 18.059 19.000 0.049 0.000 0.835 79 A HN 0.478 nan 8.150 nan 0.000 0.445 80 E N -0.696 119.538 120.200 0.057 0.000 2.136 80 E HA -0.184 4.166 4.350 0.000 0.000 0.202 80 E C 1.894 178.555 176.600 0.103 0.000 1.019 80 E CA 1.775 58.216 56.400 0.070 0.000 0.819 80 E CB -0.528 29.202 29.700 0.050 0.000 0.739 80 E HN 0.557 nan 8.360 nan 0.000 0.458 81 G N -1.173 107.670 108.800 0.071 0.000 2.430 81 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 81 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 81 G C 1.569 176.501 174.900 0.053 0.000 1.146 81 G CA 0.689 45.817 45.100 0.047 0.000 0.793 81 G HN 0.233 nan 8.290 nan 0.000 0.537 82 V N 0.385 120.353 119.914 0.090 0.000 2.685 82 V HA 0.129 4.249 4.120 0.000 0.000 0.244 82 V C 2.760 179.022 176.094 0.281 0.000 1.054 82 V CA 0.480 62.852 62.300 0.120 0.000 1.076 82 V CB -0.107 31.765 31.823 0.082 0.000 0.725 82 V HN 0.274 nan 8.190 nan 0.000 0.467 83 L N 0.706 122.058 121.223 0.215 0.000 1.971 83 L HA -0.250 4.090 4.340 0.000 0.000 0.215 83 L C 3.055 180.009 176.870 0.140 0.000 1.072 83 L CA 2.451 57.384 54.840 0.156 0.000 0.758 83 L CB -0.973 41.144 42.059 0.096 0.000 0.889 83 L HN 0.532 nan 8.230 nan 0.000 0.433 84 E N 0.075 120.339 120.200 0.106 0.000 2.233 84 E HA -0.270 4.080 4.350 0.000 0.000 0.199 84 E C 1.597 177.993 176.600 -0.340 0.000 1.004 84 E CA 2.014 58.290 56.400 -0.208 0.000 0.819 84 E CB -1.017 28.397 29.700 -0.476 0.000 0.738 84 E HN 0.580 nan 8.360 nan 0.000 0.478 85 F N -0.681 119.273 119.950 0.008 0.000 2.765 85 F HA 0.348 4.875 4.527 0.000 0.000 0.302 85 F C 1.901 177.705 175.800 0.007 0.000 1.111 85 F CA -0.146 57.858 58.000 0.007 0.000 1.359 85 F CB 0.216 39.222 39.000 0.010 0.000 1.097 85 F HN 0.085 nan 8.300 nan 0.000 0.577 86 L N 0.229 121.544 121.223 0.153 0.000 2.127 86 L HA 0.006 4.346 4.340 0.000 0.000 0.203 86 L C -0.255 176.639 176.870 0.040 0.000 1.080 86 L CA 0.704 55.600 54.840 0.093 0.000 0.768 86 L CB -1.557 40.550 42.059 0.080 0.000 0.924 86 L HN 0.010 nan 8.230 nan 0.000 0.444 87 P HA -0.226 nan 4.420 nan 0.000 0.214 87 P C 1.556 178.850 177.300 -0.011 0.000 1.169 87 P CA 2.432 65.521 63.100 -0.017 0.000 0.908 87 P CB -0.004 31.670 31.700 -0.043 0.000 0.791 88 E N -0.365 119.831 120.200 -0.007 0.000 2.077 88 E HA -0.214 4.136 4.350 0.000 0.000 0.193 88 E C 1.934 178.547 176.600 0.022 0.000 0.989 88 E CA 1.938 58.340 56.400 0.003 0.000 0.800 88 E CB -1.560 28.144 29.700 0.008 0.000 0.746 88 E HN 0.226 nan 8.360 nan 0.000 0.452 89 M N -0.112 119.514 119.600 0.044 0.000 2.086 89 M HA -0.111 4.369 4.480 0.000 0.000 0.261 89 M C 2.592 178.907 176.300 0.025 0.000 1.067 89 M CA 1.520 56.847 55.300 0.044 0.000 1.116 89 M CB -0.236 32.403 32.600 0.064 0.000 1.348 89 M HN 0.314 nan 8.290 nan 0.000 0.407 90 V N 0.448 120.373 119.914 0.018 0.000 2.270 90 V HA -0.241 3.880 4.120 0.000 0.000 0.245 90 V C 2.333 178.426 176.094 -0.001 0.000 1.043 90 V CA 1.414 63.718 62.300 0.005 0.000 1.014 90 V CB -0.759 31.062 31.823 -0.002 0.000 0.645 90 V HN 0.387 nan 8.190 nan 0.000 0.447 91 L N 0.704 121.923 121.223 -0.007 0.000 2.042 91 L HA -0.162 4.178 4.340 0.000 0.000 0.210 91 L C 2.688 179.556 176.870 -0.004 0.000 1.076 91 L CA 2.549 57.381 54.840 -0.012 0.000 0.749 91 L CB -1.143 40.902 42.059 -0.023 0.000 0.893 91 L HN 0.434 nan 8.230 nan 0.000 0.432 92 S N -1.041 114.660 115.700 0.001 0.000 2.359 92 S HA -0.298 4.172 4.470 0.000 0.000 0.224 92 S C 1.971 176.576 174.600 0.008 0.000 1.035 92 S CA 1.756 59.959 58.200 0.005 0.000 1.018 92 S CB -0.380 62.826 63.200 0.010 0.000 0.876 92 S HN 0.699 nan 8.310 nan 0.000 0.448 93 Q N 0.079 119.884 119.800 0.010 0.000 2.170 93 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 93 Q C 2.209 178.218 176.000 0.014 0.000 0.976 93 Q CA 1.755 57.565 55.803 0.011 0.000 0.858 93 Q CB -0.275 28.470 28.738 0.011 0.000 0.907 93 Q HN 0.644 nan 8.270 nan 0.000 0.433 94 I N 0.406 120.984 120.570 0.012 0.000 2.286 94 I HA -0.252 3.918 4.170 0.000 0.000 0.245 94 I C 2.123 178.254 176.117 0.022 0.000 1.104 94 I CA 0.957 62.267 61.300 0.018 0.000 1.397 94 I CB -0.184 37.821 38.000 0.009 0.000 1.072 94 I HN 0.119 nan 8.210 nan 0.000 0.417 95 K N 0.479 120.887 120.400 0.013 0.000 2.044 95 K HA -0.306 4.014 4.320 0.000 0.000 0.210 95 K C 2.134 178.743 176.600 0.015 0.000 1.049 95 K CA 1.979 58.274 56.287 0.013 0.000 0.927 95 K CB -0.311 32.193 32.500 0.006 0.000 0.713 95 K HN 0.370 nan 8.250 nan 0.000 0.443 96 Q N 0.636 120.443 119.800 0.011 0.000 2.079 96 Q HA -0.145 4.196 4.340 0.000 0.000 0.200 96 Q C 2.208 178.209 176.000 0.003 0.000 0.974 96 Q CA 1.863 57.669 55.803 0.004 0.000 0.840 96 Q CB -0.074 28.664 28.738 0.000 0.000 0.898 96 Q HN 0.154 nan 8.270 nan 0.000 0.430 97 S N 0.084 115.797 115.700 0.022 0.000 2.345 97 S HA -0.167 4.303 4.470 0.000 0.000 0.220 97 S C 1.666 176.334 174.600 0.114 0.000 1.031 97 S CA 1.382 59.609 58.200 0.046 0.000 0.996 97 S CB -0.435 62.822 63.200 0.095 0.000 0.882 97 S HN 0.512 nan 8.310 nan 0.000 0.445 98 N N 1.465 120.232 118.700 0.111 0.000 2.049 98 N HA -0.125 4.615 4.740 0.000 0.000 0.198 98 N C 1.841 177.400 175.510 0.081 0.000 1.030 98 N CA 1.635 54.748 53.050 0.105 0.000 0.870 98 N CB -1.504 37.017 38.487 0.056 0.000 1.045 98 N HN 0.542 nan 8.380 nan 0.000 0.434 99 G N 1.886 110.708 108.800 0.038 0.000 2.586 99 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 99 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 99 G C 1.369 176.268 174.900 -0.002 0.000 1.216 99 G CA 1.276 46.385 45.100 0.015 0.000 0.786 99 G HN 0.373 nan 8.290 nan 0.000 0.583 100 N N 0.454 119.124 118.700 -0.050 0.000 2.149 100 N HA -0.099 4.641 4.740 0.000 0.000 0.188 100 N C 1.818 177.249 175.510 -0.132 0.000 1.019 100 N CA 1.515 54.494 53.050 -0.117 0.000 0.857 100 N CB -0.674 37.694 38.487 -0.197 0.000 0.997 100 N HN 0.602 nan 8.380 nan 0.000 0.426 101 H N 0.776 119.846 119.070 -0.001 0.000 2.276 101 H HA 0.147 4.703 4.556 0.000 0.000 0.301 101 H C 2.266 177.594 175.328 -0.000 0.000 1.073 101 H CA 1.284 57.331 56.048 -0.001 0.000 1.311 101 H CB 0.123 29.884 29.762 -0.001 0.000 1.379 101 H HN 0.099 nan 8.280 nan 0.000 0.494 102 R N 0.358 120.932 120.500 0.123 0.000 2.096 102 R HA -0.169 4.172 4.340 0.000 0.000 0.240 102 R C 2.445 178.769 176.300 0.040 0.000 1.139 102 R CA 1.544 57.683 56.100 0.066 0.000 0.952 102 R CB -0.210 30.118 30.300 0.047 0.000 0.854 102 R HN 0.276 nan 8.270 nan 0.000 0.436 103 R N 0.626 121.141 120.500 0.025 0.000 2.083 103 R HA -0.135 4.205 4.340 0.000 0.000 0.237 103 R C 2.305 178.610 176.300 0.009 0.000 1.137 103 R CA 2.080 58.185 56.100 0.009 0.000 0.951 103 R CB -0.235 30.062 30.300 -0.005 0.000 0.851 103 R HN 0.238 nan 8.270 nan 0.000 0.434 104 S N -0.007 115.699 115.700 0.009 0.000 2.522 104 S HA -0.070 4.400 4.470 0.000 0.000 0.227 104 S C 1.849 176.464 174.600 0.024 0.000 0.986 104 S CA 0.504 58.710 58.200 0.009 0.000 0.929 104 S CB -0.082 63.115 63.200 -0.005 0.000 0.769 104 S HN 0.390 nan 8.310 nan 0.000 0.529 105 L N 1.431 122.675 121.223 0.036 0.000 2.044 105 L HA 0.238 4.578 4.340 0.000 0.000 0.205 105 L C 2.169 179.051 176.870 0.020 0.000 1.075 105 L CA 1.555 56.414 54.840 0.031 0.000 0.747 105 L CB -0.687 41.394 42.059 0.036 0.000 0.903 105 L HN 0.356 nan 8.230 nan 0.000 0.435 106 L N -0.447 120.786 121.223 0.018 0.000 2.042 106 L HA -0.245 4.095 4.340 0.000 0.000 0.210 106 L C 2.534 179.409 176.870 0.009 0.000 1.076 106 L CA 1.669 56.516 54.840 0.012 0.000 0.749 106 L CB -0.714 41.352 42.059 0.010 0.000 0.893 106 L HN 0.365 nan 8.230 nan 0.000 0.432 107 E N 0.016 120.221 120.200 0.008 0.000 2.038 107 E HA -0.295 4.055 4.350 0.000 0.000 0.195 107 E C 2.579 179.182 176.600 0.006 0.000 1.000 107 E CA 1.772 58.175 56.400 0.005 0.000 0.803 107 E CB -0.251 29.451 29.700 0.003 0.000 0.750 107 E HN 0.507 nan 8.360 nan 0.000 0.448 108 R N 0.591 121.097 120.500 0.009 0.000 2.159 108 R HA -0.124 4.216 4.340 0.000 0.000 0.237 108 R C 2.025 178.329 176.300 0.008 0.000 1.131 108 R CA 1.448 57.553 56.100 0.009 0.000 0.982 108 R CB -1.107 29.201 30.300 0.012 0.000 0.868 108 R HN 0.032 nan 8.270 nan 0.000 0.453 109 L N 0.926 122.153 121.223 0.008 0.000 2.529 109 L HA 0.127 4.467 4.340 0.000 0.000 0.223 109 L C 1.395 178.268 176.870 0.005 0.000 1.113 109 L CA 1.258 56.102 54.840 0.006 0.000 0.861 109 L CB 0.295 42.358 42.059 0.007 0.000 1.012 109 L HN 0.595 nan 8.230 nan 0.000 0.461 110 T N -3.349 111.208 114.554 0.005 0.000 2.810 110 T HA 0.632 4.982 4.350 0.000 0.000 0.277 110 T C 0.496 175.198 174.700 0.003 0.000 0.973 110 T CA 0.188 62.290 62.100 0.003 0.000 0.949 110 T CB 0.711 69.580 68.868 0.003 0.000 1.075 110 T HN 0.384 nan 8.240 nan 0.000 0.537 111 Q N 0.000 119.801 119.800 0.002 0.000 2.315 111 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 111 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 111 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481