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 3mop_1_N DATA FIRST_RESID 2 DATA SEQUENCE ACYIYQLPSW VLDDLCRNMD ALSEWDWMEF ASYVITDLTQ LRKIKSMEWV DATA SEQUENCE QGVSITRELL WWWGMRQATV QQLVDLLCRL ELYRAAQIIL NWK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.661 177.584 0.128 0.000 1.274 2 A CA 0.000 52.208 52.037 0.286 0.000 0.836 2 A CB 0.000 19.206 19.000 0.344 0.000 0.831 3 C N -2.929 116.393 119.300 0.038 0.000 5.250 3 C HA 0.303 4.763 4.460 0.000 0.000 0.280 3 C C -1.042 173.821 174.990 -0.211 0.000 0.781 3 C CA 0.580 59.565 59.018 -0.054 0.000 2.200 3 C CB -1.268 26.493 27.740 0.035 0.000 1.744 3 C HN 1.166 nan 8.230 nan 0.000 0.341 4 Y N 1.769 121.916 120.300 -0.254 0.000 2.453 4 Y HA 0.573 5.123 4.550 0.000 0.000 0.326 4 Y C 1.417 177.036 175.900 -0.468 0.000 1.186 4 Y CA 0.166 57.972 58.100 -0.489 0.000 1.200 4 Y CB 0.659 38.604 38.460 -0.859 0.000 1.247 4 Y HN 0.303 nan 8.280 nan 0.000 0.482 5 I N 0.780 121.137 120.570 -0.355 0.000 2.068 5 I HA -0.429 3.741 4.170 0.000 0.000 0.238 5 I C 1.941 177.970 176.117 -0.147 0.000 1.046 5 I CA 1.967 63.127 61.300 -0.233 0.000 1.306 5 I CB -0.358 37.531 38.000 -0.185 0.000 1.023 5 I HN 0.816 nan 8.210 nan 0.000 0.399 6 Y N 0.857 121.113 120.300 -0.073 0.000 2.716 6 Y HA -0.076 4.474 4.550 0.000 0.000 0.302 6 Y C 1.709 177.562 175.900 -0.077 0.000 1.160 6 Y CA 0.193 58.231 58.100 -0.105 0.000 1.362 6 Y CB -1.725 36.589 38.460 -0.244 0.000 0.988 6 Y HN 0.343 nan 8.280 nan 0.000 0.546 7 Q N 0.689 120.580 119.800 0.151 0.000 2.222 7 Q HA 0.280 4.620 4.340 0.000 0.000 0.206 7 Q C -0.208 175.758 176.000 -0.057 0.000 0.877 7 Q CA -0.195 55.671 55.803 0.104 0.000 0.958 7 Q CB 0.390 29.210 28.738 0.136 0.000 1.075 7 Q HN 0.440 nan 8.270 nan 0.000 0.483 8 L N 3.868 125.007 121.223 -0.140 0.000 2.360 8 L HA 0.204 4.544 4.340 0.000 0.000 0.276 8 L C -1.821 174.842 176.870 -0.346 0.000 1.121 8 L CA -1.683 52.946 54.840 -0.352 0.000 0.845 8 L CB 0.465 42.335 42.059 -0.315 0.000 1.143 8 L HN -0.029 nan 8.230 nan 0.000 0.452 9 P HA -0.011 nan 4.420 nan 0.000 0.265 9 P C 0.507 177.575 177.300 -0.388 0.000 1.193 9 P CA -0.151 62.670 63.100 -0.464 0.000 0.765 9 P CB 0.720 31.924 31.700 -0.826 0.000 0.823 10 S N 1.590 117.219 115.700 -0.119 0.000 2.469 10 S HA -0.155 4.315 4.470 0.000 0.000 0.238 10 S C 1.567 176.190 174.600 0.039 0.000 0.998 10 S CA 0.557 58.745 58.200 -0.021 0.000 0.957 10 S CB -1.043 62.192 63.200 0.060 0.000 0.764 10 S HN 0.741 nan 8.310 nan 0.000 0.514 11 W N 1.948 123.242 121.300 -0.011 0.000 2.481 11 W HA 0.249 4.910 4.660 0.000 0.000 0.293 11 W C 1.529 178.036 176.519 -0.020 0.000 1.201 11 W CA 0.298 57.644 57.345 0.001 0.000 1.328 11 W CB -0.881 28.594 29.460 0.025 0.000 1.112 11 W HN 0.041 nan 8.180 nan 0.000 0.546 12 V N 2.216 121.602 119.914 -0.879 0.000 2.392 12 V HA -0.317 3.803 4.120 0.000 0.000 0.249 12 V C 2.508 178.434 176.094 -0.281 0.000 1.059 12 V CA 2.214 64.104 62.300 -0.683 0.000 1.051 12 V CB -0.890 30.316 31.823 -1.029 0.000 0.658 12 V HN 0.388 nan 8.190 nan 0.000 0.455 13 L N -0.667 120.414 121.223 -0.237 0.000 2.240 13 L HA -0.107 4.233 4.340 0.000 0.000 0.211 13 L C 2.173 179.042 176.870 -0.001 0.000 1.106 13 L CA 1.269 56.054 54.840 -0.092 0.000 0.793 13 L CB -0.217 41.807 42.059 -0.058 0.000 0.927 13 L HN 0.367 nan 8.230 nan 0.000 0.446 14 D N 0.167 120.586 120.400 0.032 0.000 2.077 14 D HA -0.216 4.424 4.640 0.000 0.000 0.196 14 D C 1.640 177.995 176.300 0.092 0.000 0.986 14 D CA 1.331 55.382 54.000 0.084 0.000 0.829 14 D CB 0.072 40.951 40.800 0.131 0.000 0.983 14 D HN 0.169 nan 8.370 nan 0.000 0.453 15 D N -0.416 120.060 120.400 0.126 0.000 2.228 15 D HA -0.132 4.509 4.640 0.000 0.000 0.203 15 D C 1.894 178.238 176.300 0.074 0.000 0.988 15 D CA 0.368 54.440 54.000 0.120 0.000 0.864 15 D CB -0.131 40.775 40.800 0.177 0.000 0.928 15 D HN 0.235 nan 8.370 nan 0.000 0.469 16 L N -0.829 120.421 121.223 0.044 0.000 2.446 16 L HA 0.045 4.385 4.340 0.000 0.000 0.219 16 L C 1.237 178.141 176.870 0.055 0.000 1.116 16 L CA 0.589 55.447 54.840 0.029 0.000 0.844 16 L CB 0.265 42.320 42.059 -0.008 0.000 0.970 16 L HN -0.009 nan 8.230 nan 0.000 0.457 17 C N -0.072 119.268 119.300 0.067 0.000 2.697 17 C HA 0.155 4.615 4.460 0.000 0.000 0.267 17 C C 2.427 177.464 174.990 0.077 0.000 1.278 17 C CA -0.195 58.874 59.018 0.086 0.000 1.708 17 C CB -1.154 26.635 27.740 0.082 0.000 1.860 17 C HN 0.495 nan 8.230 nan 0.000 0.589 18 R N 0.952 121.494 120.500 0.070 0.000 2.112 18 R HA 0.040 4.380 4.340 0.000 0.000 0.216 18 R C 1.344 177.684 176.300 0.067 0.000 1.080 18 R CA 0.766 56.904 56.100 0.063 0.000 0.996 18 R CB -0.254 30.084 30.300 0.062 0.000 0.902 18 R HN 0.652 nan 8.270 nan 0.000 0.449 19 N N 1.434 120.175 118.700 0.068 0.000 2.058 19 N HA -0.120 4.620 4.740 0.000 0.000 0.180 19 N C 1.640 177.215 175.510 0.109 0.000 1.097 19 N CA 0.898 53.989 53.050 0.068 0.000 0.921 19 N CB -0.192 38.319 38.487 0.040 0.000 1.033 19 N HN -0.109 nan 8.380 nan 0.000 0.437 20 M N 0.950 120.620 119.600 0.117 0.000 2.146 20 M HA -0.289 4.191 4.480 0.000 0.000 0.251 20 M C 1.369 177.937 176.300 0.447 0.000 1.083 20 M CA 1.591 57.029 55.300 0.230 0.000 1.076 20 M CB -0.566 32.124 32.600 0.150 0.000 1.332 20 M HN 0.263 nan 8.290 nan 0.000 0.400 21 D N 0.345 120.915 120.400 0.284 0.000 2.225 21 D HA -0.076 4.564 4.640 0.000 0.000 0.229 21 D C 0.540 176.866 176.300 0.043 0.000 1.096 21 D CA 1.789 55.887 54.000 0.163 0.000 0.964 21 D CB -0.263 40.578 40.800 0.068 0.000 1.336 21 D HN 0.356 nan 8.370 nan 0.000 0.511 22 A N 0.524 123.356 122.820 0.020 0.000 2.797 22 A HA 0.359 4.679 4.320 0.000 0.000 0.296 22 A C -0.162 177.461 177.584 0.066 0.000 1.580 22 A CA 0.135 52.179 52.037 0.012 0.000 1.277 22 A CB -0.668 18.340 19.000 0.013 0.000 1.101 22 A HN 0.389 nan 8.150 nan 0.000 0.562 23 L N 2.564 123.844 121.223 0.095 0.000 2.491 23 L HA 0.285 4.625 4.340 0.000 0.000 0.260 23 L C -0.321 176.646 176.870 0.161 0.000 1.200 23 L CA 0.286 55.204 54.840 0.130 0.000 0.882 23 L CB 0.043 42.193 42.059 0.151 0.000 1.058 23 L HN 0.853 nan 8.230 nan 0.000 0.487 24 S N 1.902 117.681 115.700 0.132 0.000 3.697 24 S HA -0.178 4.292 4.470 0.000 0.000 0.569 24 S C 1.339 176.065 174.600 0.210 0.000 0.803 24 S CA 1.284 59.579 58.200 0.159 0.000 1.299 24 S CB -0.330 62.966 63.200 0.160 0.000 1.561 24 S HN 0.980 nan 8.310 nan 0.000 0.611 25 E N 2.426 122.734 120.200 0.181 0.000 2.339 25 E HA -0.201 4.149 4.350 0.000 0.000 0.201 25 E C 1.125 177.942 176.600 0.363 0.000 1.015 25 E CA 1.791 58.306 56.400 0.192 0.000 0.841 25 E CB -0.006 29.786 29.700 0.152 0.000 0.754 25 E HN 0.841 nan 8.360 nan 0.000 0.508 26 W N 0.243 121.618 121.300 0.124 0.000 2.699 26 W HA 0.081 4.741 4.660 0.000 0.000 0.267 26 W C 1.676 178.270 176.519 0.125 0.000 1.182 26 W CA 0.514 57.931 57.345 0.119 0.000 1.453 26 W CB -0.117 29.383 29.460 0.067 0.000 1.054 26 W HN -0.015 nan 8.180 nan 0.000 0.595 27 D N -1.195 119.305 120.400 0.167 0.000 2.263 27 D HA -0.210 4.430 4.640 0.000 0.000 0.208 27 D C 1.655 177.971 176.300 0.027 0.000 0.971 27 D CA 1.165 55.173 54.000 0.015 0.000 0.867 27 D CB -0.357 40.480 40.800 0.062 0.000 0.929 27 D HN 0.230 nan 8.370 nan 0.000 0.492 28 W N -0.007 121.267 121.300 -0.044 0.000 2.519 28 W HA -0.060 4.600 4.660 0.000 0.000 0.313 28 W C 2.248 178.726 176.519 -0.069 0.000 1.156 28 W CA 0.649 57.990 57.345 -0.007 0.000 1.394 28 W CB -0.499 28.972 29.460 0.019 0.000 1.154 28 W HN -0.152 nan 8.180 nan 0.000 0.498 29 M N 1.066 120.978 119.600 0.521 0.000 2.260 29 M HA -0.234 4.246 4.480 0.000 0.000 0.261 29 M C 1.431 177.675 176.300 -0.093 0.000 1.066 29 M CA 1.962 57.516 55.300 0.423 0.000 1.082 29 M CB -0.324 32.528 32.600 0.420 0.000 1.388 29 M HN 0.040 nan 8.290 nan 0.000 0.419 30 E N -1.706 118.261 120.200 -0.388 0.000 2.474 30 E HA 0.037 4.387 4.350 0.000 0.000 0.195 30 E C 1.381 177.684 176.600 -0.495 0.000 1.039 30 E CA 0.126 56.189 56.400 -0.562 0.000 0.881 30 E CB -0.290 28.789 29.700 -1.035 0.000 0.970 30 E HN 0.627 nan 8.360 nan 0.000 0.486 31 F N -0.302 119.342 119.950 -0.511 0.000 2.219 31 F HA 0.096 4.623 4.527 0.000 0.000 0.294 31 F C 1.885 177.422 175.800 -0.438 0.000 1.086 31 F CA 0.947 58.671 58.000 -0.460 0.000 1.330 31 F CB -0.011 38.709 39.000 -0.467 0.000 1.047 31 F HN 0.107 nan 8.300 nan 0.000 0.495 32 A N -0.038 122.235 122.820 -0.912 0.000 1.851 32 A HA -0.252 4.068 4.320 0.000 0.000 0.216 32 A C 2.285 179.586 177.584 -0.472 0.000 1.195 32 A CA 2.015 53.496 52.037 -0.927 0.000 0.622 32 A CB -1.610 16.840 19.000 -0.917 0.000 0.831 32 A HN 0.456 nan 8.150 nan 0.000 0.444 33 S N -1.954 113.633 115.700 -0.187 0.000 2.440 33 S HA -0.166 4.304 4.470 0.000 0.000 0.240 33 S C 1.185 175.821 174.600 0.060 0.000 1.014 33 S CA 1.431 59.643 58.200 0.020 0.000 0.980 33 S CB -0.459 62.865 63.200 0.206 0.000 0.775 33 S HN 0.565 nan 8.310 nan 0.000 0.499 34 Y N -0.120 119.998 120.300 -0.304 0.000 2.524 34 Y HA 0.418 4.969 4.550 0.000 0.000 0.266 34 Y C 1.320 177.033 175.900 -0.312 0.000 1.180 34 Y CA -0.753 57.212 58.100 -0.225 0.000 1.244 34 Y CB -0.122 38.256 38.460 -0.136 0.000 1.125 34 Y HN 0.143 nan 8.280 nan 0.000 0.524 35 V N 1.797 121.468 119.914 -0.404 0.000 3.490 35 V HA 0.061 4.181 4.120 0.000 0.000 0.315 35 V C 0.682 176.556 176.094 -0.368 0.000 1.284 35 V CA 0.540 62.425 62.300 -0.692 0.000 1.233 35 V CB -0.979 30.210 31.823 -1.057 0.000 1.101 35 V HN 0.465 nan 8.190 nan 0.000 0.425 36 I N -1.352 119.116 120.570 -0.170 0.000 5.538 36 I HA -0.225 3.945 4.170 0.000 0.000 0.130 36 I C 0.791 176.909 176.117 0.001 0.000 1.814 36 I CA 0.984 62.255 61.300 -0.048 0.000 2.037 36 I CB -3.056 34.980 38.000 0.059 0.000 3.356 36 I HN 0.413 nan 8.210 nan 0.000 0.169 37 T N 0.473 115.011 114.554 -0.028 0.000 2.900 37 T HA 0.475 4.825 4.350 0.000 0.000 0.326 37 T C 0.184 174.877 174.700 -0.011 0.000 1.145 37 T CA 0.104 62.225 62.100 0.036 0.000 0.963 37 T CB 1.644 70.491 68.868 -0.035 0.000 1.512 37 T HN 0.317 nan 8.240 nan 0.000 0.552 38 D N -1.796 118.592 120.400 -0.020 0.000 2.583 38 D HA 0.349 4.989 4.640 0.000 0.000 0.248 38 D C 0.853 177.137 176.300 -0.026 0.000 1.209 38 D CA -0.708 53.281 54.000 -0.019 0.000 0.848 38 D CB 1.366 42.169 40.800 0.004 0.000 1.431 38 D HN 0.341 nan 8.370 nan 0.000 0.436 39 L N 0.564 121.780 121.223 -0.011 0.000 1.971 39 L HA -0.208 4.132 4.340 0.000 0.000 0.215 39 L C 1.671 178.534 176.870 -0.012 0.000 1.072 39 L CA 2.143 56.983 54.840 -0.001 0.000 0.758 39 L CB -0.521 41.544 42.059 0.009 0.000 0.889 39 L HN 0.645 nan 8.230 nan 0.000 0.433 40 T N -0.861 113.684 114.554 -0.015 0.000 2.684 40 T HA -0.268 4.082 4.350 0.000 0.000 0.267 40 T C 1.720 176.388 174.700 -0.052 0.000 1.036 40 T CA 1.736 63.822 62.100 -0.023 0.000 1.148 40 T CB -0.514 68.345 68.868 -0.015 0.000 0.863 40 T HN 0.493 nan 8.240 nan 0.000 0.436 41 Q N 1.224 120.975 119.800 -0.082 0.000 2.002 41 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 41 Q C 2.514 178.396 176.000 -0.196 0.000 0.988 41 Q CA 1.191 56.890 55.803 -0.174 0.000 0.843 41 Q CB -0.722 27.872 28.738 -0.240 0.000 0.908 41 Q HN 0.442 nan 8.270 nan 0.000 0.420 42 L N 0.611 121.744 121.223 -0.150 0.000 2.349 42 L HA -0.151 4.189 4.340 0.000 0.000 0.220 42 L C 2.669 179.517 176.870 -0.036 0.000 1.130 42 L CA 0.565 55.348 54.840 -0.095 0.000 0.791 42 L CB -0.388 41.654 42.059 -0.028 0.000 0.918 42 L HN 0.241 nan 8.230 nan 0.000 0.444 43 R N 0.515 120.992 120.500 -0.038 0.000 2.083 43 R HA -0.196 4.144 4.340 0.000 0.000 0.237 43 R C 2.165 178.446 176.300 -0.031 0.000 1.137 43 R CA 1.478 57.567 56.100 -0.017 0.000 0.951 43 R CB -0.305 29.985 30.300 -0.015 0.000 0.851 43 R HN 0.369 nan 8.270 nan 0.000 0.434 44 K N 0.561 120.924 120.400 -0.061 0.000 1.965 44 K HA -0.123 4.197 4.320 0.000 0.000 0.218 44 K C 2.141 178.699 176.600 -0.069 0.000 1.048 44 K CA 1.580 57.827 56.287 -0.066 0.000 0.960 44 K CB -0.450 31.994 32.500 -0.094 0.000 0.732 44 K HN 0.073 nan 8.250 nan 0.000 0.444 45 I N 0.948 121.453 120.570 -0.108 0.000 2.761 45 I HA -0.267 3.903 4.170 0.000 0.000 0.266 45 I C 1.988 178.094 176.117 -0.019 0.000 1.239 45 I CA 1.062 62.314 61.300 -0.080 0.000 1.451 45 I CB 0.043 37.956 38.000 -0.146 0.000 1.096 45 I HN 0.250 nan 8.210 nan 0.000 0.465 46 K N -0.111 120.275 120.400 -0.023 0.000 2.128 46 K HA 0.013 4.333 4.320 0.000 0.000 0.202 46 K C 2.097 178.650 176.600 -0.079 0.000 1.050 46 K CA 1.015 57.255 56.287 -0.078 0.000 0.966 46 K CB -0.078 32.398 32.500 -0.041 0.000 0.759 46 K HN 0.040 nan 8.250 nan 0.000 0.454 47 S N 0.851 116.538 115.700 -0.022 0.000 2.392 47 S HA -0.209 4.261 4.470 0.000 0.000 0.232 47 S C 1.713 176.302 174.600 -0.018 0.000 1.041 47 S CA 1.882 60.090 58.200 0.013 0.000 1.026 47 S CB -0.319 62.886 63.200 0.009 0.000 0.845 47 S HN 0.335 nan 8.310 nan 0.000 0.465 48 M N 0.777 120.338 119.600 -0.064 0.000 2.346 48 M HA -0.153 4.327 4.480 0.000 0.000 0.263 48 M C 2.166 178.371 176.300 -0.159 0.000 1.064 48 M CA 1.192 56.442 55.300 -0.084 0.000 1.083 48 M CB -0.426 32.128 32.600 -0.077 0.000 1.399 48 M HN 0.369 nan 8.290 nan 0.000 0.435 49 E N 0.337 120.359 120.200 -0.297 0.000 2.058 49 E HA -0.193 4.157 4.350 0.000 0.000 0.194 49 E C 0.302 176.557 176.600 -0.574 0.000 0.997 49 E CA 1.234 57.272 56.400 -0.603 0.000 0.801 49 E CB 0.024 29.091 29.700 -1.055 0.000 0.746 49 E HN 0.639 nan 8.360 nan 0.000 0.450 50 W N 1.060 122.315 121.300 -0.075 0.000 2.708 50 W HA 0.348 5.008 4.660 0.000 0.000 0.440 50 W C -0.695 175.798 176.519 -0.044 0.000 0.688 50 W CA -0.617 56.693 57.345 -0.059 0.000 2.213 50 W CB 0.349 29.773 29.460 -0.061 0.000 1.209 50 W HN -0.197 nan 8.180 nan 0.000 0.783 51 V N 0.621 120.563 119.914 0.046 0.000 2.823 51 V HA 0.159 4.279 4.120 0.000 0.000 0.312 51 V C 0.502 176.596 176.094 -0.001 0.000 1.072 51 V CA -1.494 60.822 62.300 0.027 0.000 0.937 51 V CB 2.113 33.936 31.823 -0.001 0.000 1.013 51 V HN 0.106 nan 8.190 nan 0.000 0.430 52 Q N 2.915 122.721 119.800 0.010 0.000 3.651 52 Q HA -0.145 4.195 4.340 0.000 0.000 0.350 52 Q C 0.917 176.907 176.000 -0.017 0.000 1.182 52 Q CA 0.930 56.734 55.803 0.002 0.000 1.149 52 Q CB -0.720 28.017 28.738 -0.001 0.000 1.015 52 Q HN 1.291 nan 8.270 nan 0.000 0.445 53 G N 2.555 111.342 108.800 -0.021 0.000 2.246 53 G HA2 -0.166 3.794 3.960 0.000 0.000 0.227 53 G HA3 -0.166 3.794 3.960 0.000 0.000 0.227 53 G C -0.339 174.532 174.900 -0.049 0.000 0.404 53 G CA 0.336 45.411 45.100 -0.041 0.000 1.034 53 G HN 0.579 nan 8.290 nan 0.000 0.425 54 V N 1.545 121.413 119.914 -0.077 0.000 2.447 54 V HA 0.374 4.495 4.120 0.000 0.000 0.292 54 V C 0.674 176.725 176.094 -0.073 0.000 1.021 54 V CA -0.948 61.313 62.300 -0.066 0.000 0.850 54 V CB 1.716 33.498 31.823 -0.069 0.000 1.005 54 V HN 0.603 nan 8.190 nan 0.000 0.426 55 S N 3.751 119.432 115.700 -0.032 0.000 2.752 55 S HA -0.006 4.464 4.470 0.000 0.000 0.329 55 S C 1.364 175.983 174.600 0.032 0.000 1.204 55 S CA -0.089 58.112 58.200 0.002 0.000 1.252 55 S CB -0.220 63.008 63.200 0.047 0.000 1.053 55 S HN 0.777 nan 8.310 nan 0.000 0.533 56 I N 5.510 126.082 120.570 0.003 0.000 2.530 56 I HA -0.133 4.037 4.170 0.000 0.000 0.257 56 I C 2.277 178.577 176.117 0.304 0.000 1.179 56 I CA 1.929 63.281 61.300 0.086 0.000 1.440 56 I CB -0.667 37.272 38.000 -0.102 0.000 1.087 56 I HN 0.700 nan 8.210 nan 0.000 0.440 57 T N -0.805 113.935 114.554 0.311 0.000 2.978 57 T HA -0.059 4.291 4.350 0.000 0.000 0.262 57 T C 2.184 177.013 174.700 0.215 0.000 1.063 57 T CA 0.520 62.791 62.100 0.286 0.000 1.140 57 T CB -0.309 68.731 68.868 0.286 0.000 0.886 57 T HN 0.292 nan 8.240 nan 0.000 0.470 58 R N 0.850 121.453 120.500 0.172 0.000 2.122 58 R HA -0.112 4.228 4.340 0.000 0.000 0.236 58 R C 2.204 178.638 176.300 0.222 0.000 1.129 58 R CA 2.291 58.490 56.100 0.165 0.000 0.925 58 R CB -0.726 29.630 30.300 0.094 0.000 0.850 58 R HN 0.468 nan 8.270 nan 0.000 0.431 59 E N 0.445 120.748 120.200 0.170 0.000 2.150 59 E HA -0.120 4.230 4.350 0.000 0.000 0.193 59 E C 1.865 178.650 176.600 0.308 0.000 0.985 59 E CA 0.573 57.092 56.400 0.199 0.000 0.814 59 E CB -0.242 29.505 29.700 0.078 0.000 0.752 59 E HN 0.189 nan 8.360 nan 0.000 0.466 60 L N -0.237 121.136 121.223 0.249 0.000 2.093 60 L HA -0.132 4.208 4.340 0.000 0.000 0.208 60 L C 1.648 178.762 176.870 0.406 0.000 1.085 60 L CA 0.880 55.867 54.840 0.245 0.000 0.755 60 L CB -0.062 42.002 42.059 0.010 0.000 0.904 60 L HN 0.155 nan 8.230 nan 0.000 0.435 61 L N -1.496 119.935 121.223 0.347 0.000 2.005 61 L HA -0.218 4.122 4.340 0.000 0.000 0.207 61 L C 2.172 179.286 176.870 0.406 0.000 1.072 61 L CA 1.919 56.979 54.840 0.366 0.000 0.744 61 L CB -1.582 40.647 42.059 0.282 0.000 0.895 61 L HN 0.476 nan 8.230 nan 0.000 0.433 62 W N -0.085 121.355 121.300 0.233 0.000 2.338 62 W HA -0.273 4.387 4.660 0.000 0.000 0.304 62 W C 2.598 179.277 176.519 0.267 0.000 1.212 62 W CA 1.897 59.375 57.345 0.221 0.000 1.264 62 W CB -0.435 29.130 29.460 0.175 0.000 1.142 62 W HN 0.440 nan 8.180 nan 0.000 0.512 63 W N -0.168 121.435 121.300 0.506 0.000 2.425 63 W HA -0.200 4.460 4.660 0.000 0.000 0.277 63 W C 1.358 178.028 176.519 0.252 0.000 1.231 63 W CA 0.991 58.553 57.345 0.361 0.000 1.248 63 W CB -1.450 28.184 29.460 0.291 0.000 1.117 63 W HN 0.110 nan 8.180 nan 0.000 0.568 64 W N 2.232 123.367 121.300 -0.276 0.000 2.576 64 W HA 0.169 4.829 4.660 0.000 0.000 0.270 64 W C 2.544 178.865 176.519 -0.330 0.000 1.255 64 W CA 2.080 59.148 57.345 -0.462 0.000 1.314 64 W CB -0.905 28.453 29.460 -0.170 0.000 1.101 64 W HN -0.039 nan 8.180 nan 0.000 0.595 65 G N 0.765 109.514 108.800 -0.085 0.000 2.480 65 G HA2 -0.354 3.606 3.960 0.000 0.000 0.216 65 G HA3 -0.354 3.606 3.960 0.000 0.000 0.216 65 G C 1.429 176.223 174.900 -0.175 0.000 1.200 65 G CA 1.512 46.502 45.100 -0.183 0.000 0.782 65 G HN 0.147 nan 8.290 nan 0.000 0.554 66 M N 0.172 119.566 119.600 -0.343 0.000 2.327 66 M HA -0.062 4.418 4.480 0.000 0.000 0.258 66 M C 1.737 177.898 176.300 -0.232 0.000 1.079 66 M CA 1.224 56.327 55.300 -0.329 0.000 1.056 66 M CB -0.167 32.255 32.600 -0.297 0.000 1.387 66 M HN 0.100 nan 8.290 nan 0.000 0.423 67 R N -0.733 119.590 120.500 -0.296 0.000 2.694 67 R HA 0.241 4.581 4.340 0.000 0.000 0.334 67 R C 0.156 176.314 176.300 -0.237 0.000 1.143 67 R CA 0.082 56.021 56.100 -0.267 0.000 1.073 67 R CB -0.097 29.997 30.300 -0.343 0.000 1.366 67 R HN 0.427 nan 8.270 nan 0.000 0.577 68 Q N -1.113 118.587 119.800 -0.166 0.000 2.503 68 Q HA -0.202 4.138 4.340 0.000 0.000 0.267 68 Q C -0.838 174.994 176.000 -0.279 0.000 1.030 68 Q CA 0.741 56.521 55.803 -0.038 0.000 1.041 68 Q CB -1.344 27.402 28.738 0.012 0.000 1.406 68 Q HN 0.498 nan 8.270 nan 0.000 0.524 69 A N 0.079 122.575 122.820 -0.541 0.000 2.511 69 A HA 0.424 4.744 4.320 0.000 0.000 0.242 69 A C 0.781 177.921 177.584 -0.740 0.000 1.069 69 A CA 0.700 52.195 52.037 -0.904 0.000 0.763 69 A CB 0.649 18.746 19.000 -1.504 0.000 1.001 69 A HN 0.440 nan 8.150 nan 0.000 0.498 70 T N 0.629 114.751 114.554 -0.720 0.000 3.092 70 T HA 0.183 4.533 4.350 0.000 0.000 0.374 70 T C 1.092 175.508 174.700 -0.472 0.000 1.190 70 T CA 0.641 62.365 62.100 -0.627 0.000 1.021 70 T CB 0.422 68.999 68.868 -0.484 0.000 1.556 70 T HN 0.768 nan 8.240 nan 0.000 0.540 71 V N 0.168 119.885 119.914 -0.328 0.000 3.572 71 V HA 0.165 4.285 4.120 0.000 0.000 0.260 71 V C 2.131 178.140 176.094 -0.143 0.000 1.324 71 V CA 0.405 62.580 62.300 -0.209 0.000 1.068 71 V CB 0.065 31.793 31.823 -0.158 0.000 0.837 71 V HN 0.733 nan 8.190 nan 0.000 0.450 72 Q N -0.437 119.270 119.800 -0.155 0.000 2.436 72 Q HA -0.119 4.221 4.340 0.000 0.000 0.209 72 Q C 1.608 177.558 176.000 -0.084 0.000 0.965 72 Q CA 0.983 56.726 55.803 -0.101 0.000 0.910 72 Q CB 0.141 28.818 28.738 -0.102 0.000 0.980 72 Q HN 0.659 nan 8.270 nan 0.000 0.491 73 Q N -0.404 119.317 119.800 -0.132 0.000 2.376 73 Q HA 0.116 4.456 4.340 0.000 0.000 0.206 73 Q C 1.858 177.941 176.000 0.140 0.000 0.921 73 Q CA 0.001 55.771 55.803 -0.055 0.000 0.911 73 Q CB 0.474 29.059 28.738 -0.256 0.000 1.032 73 Q HN 0.211 nan 8.270 nan 0.000 0.510 74 L N 0.123 121.393 121.223 0.079 0.000 2.095 74 L HA -0.073 4.267 4.340 0.000 0.000 0.204 74 L C 1.975 178.867 176.870 0.035 0.000 1.080 74 L CA 1.079 56.035 54.840 0.194 0.000 0.759 74 L CB -0.229 41.904 42.059 0.124 0.000 0.914 74 L HN 0.128 nan 8.230 nan 0.000 0.439 75 V N -0.046 119.864 119.914 -0.007 0.000 2.295 75 V HA -0.279 3.841 4.120 0.000 0.000 0.246 75 V C 2.202 178.281 176.094 -0.025 0.000 1.049 75 V CA 1.840 64.123 62.300 -0.027 0.000 1.024 75 V CB -0.696 31.116 31.823 -0.018 0.000 0.648 75 V HN 0.342 nan 8.190 nan 0.000 0.447 76 D N 0.470 120.870 120.400 -0.000 0.000 2.177 76 D HA -0.187 4.453 4.640 0.000 0.000 0.189 76 D C 1.507 177.805 176.300 -0.004 0.000 1.002 76 D CA 1.618 55.625 54.000 0.011 0.000 0.845 76 D CB -0.345 40.477 40.800 0.037 0.000 0.960 76 D HN 0.318 nan 8.370 nan 0.000 0.447 77 L N 0.283 121.520 121.223 0.023 0.000 2.660 77 L HA 0.109 4.449 4.340 0.000 0.000 0.238 77 L C 1.451 178.174 176.870 -0.246 0.000 1.161 77 L CA 0.326 55.152 54.840 -0.024 0.000 0.937 77 L CB 0.037 42.185 42.059 0.148 0.000 1.122 77 L HN 0.121 nan 8.230 nan 0.000 0.435 78 L N -2.314 118.769 121.223 -0.233 0.000 2.640 78 L HA 0.046 4.386 4.340 0.000 0.000 0.230 78 L C 1.258 177.960 176.870 -0.279 0.000 1.123 78 L CA 0.201 54.850 54.840 -0.319 0.000 0.900 78 L CB 0.205 42.117 42.059 -0.246 0.000 1.146 78 L HN 0.444 nan 8.230 nan 0.000 0.484 79 C N -1.714 117.473 119.300 -0.188 0.000 2.341 79 C HA 0.093 4.553 4.460 0.000 0.000 0.372 79 C C 2.279 177.171 174.990 -0.163 0.000 1.430 79 C CA -0.415 58.510 59.018 -0.154 0.000 2.316 79 C CB -0.416 27.329 27.740 0.009 0.000 2.416 79 C HN 0.340 nan 8.230 nan 0.000 0.583 80 R N 1.185 121.627 120.500 -0.096 0.000 2.395 80 R HA 0.094 4.434 4.340 0.000 0.000 0.202 80 R C 1.216 177.447 176.300 -0.115 0.000 1.088 80 R CA 0.533 56.593 56.100 -0.066 0.000 1.090 80 R CB -0.328 29.963 30.300 -0.014 0.000 0.876 80 R HN 0.533 nan 8.270 nan 0.000 0.477 81 L N -0.674 120.422 121.223 -0.212 0.000 3.217 81 L HA 0.167 4.507 4.340 0.000 0.000 0.288 81 L C -0.568 176.096 176.870 -0.343 0.000 1.202 81 L CA 0.560 55.243 54.840 -0.262 0.000 1.027 81 L CB 0.240 42.129 42.059 -0.284 0.000 1.427 81 L HN 0.301 nan 8.230 nan 0.000 0.600 82 E N 0.015 119.930 120.200 -0.475 0.000 3.628 82 E HA -0.229 4.121 4.350 0.000 0.000 0.309 82 E C 0.392 176.485 176.600 -0.845 0.000 0.839 82 E CA 0.429 56.391 56.400 -0.730 0.000 1.123 82 E CB -1.694 27.827 29.700 -0.299 0.000 1.568 82 E HN 0.377 nan 8.360 nan 0.000 0.440 83 L N 1.675 122.508 121.223 -0.649 0.000 2.865 83 L HA 0.204 4.544 4.340 0.000 0.000 0.233 83 L C 0.789 177.458 176.870 -0.336 0.000 1.320 83 L CA -0.319 54.274 54.840 -0.413 0.000 1.225 83 L CB -0.258 41.607 42.059 -0.323 0.000 1.542 83 L HN 0.170 nan 8.230 nan 0.000 0.432 84 Y N -0.494 119.764 120.300 -0.069 0.000 2.224 84 Y HA -0.284 4.266 4.550 0.000 0.000 0.289 84 Y C 2.600 178.476 175.900 -0.040 0.000 1.146 84 Y CA 0.889 58.958 58.100 -0.052 0.000 1.182 84 Y CB -0.595 37.846 38.460 -0.032 0.000 0.983 84 Y HN 0.397 nan 8.280 nan 0.000 0.524 85 R N 1.266 121.854 120.500 0.147 0.000 2.198 85 R HA -0.295 4.045 4.340 0.000 0.000 0.258 85 R C 1.895 178.221 176.300 0.044 0.000 1.173 85 R CA 1.719 57.871 56.100 0.086 0.000 0.991 85 R CB -0.495 29.841 30.300 0.061 0.000 0.879 85 R HN 0.416 nan 8.270 nan 0.000 0.460 86 A N 0.519 123.340 122.820 0.001 0.000 1.881 86 A HA 0.295 4.615 4.320 0.000 0.000 0.210 86 A C 2.350 179.929 177.584 -0.009 0.000 1.239 86 A CA 0.649 52.675 52.037 -0.018 0.000 0.629 86 A CB -0.729 18.225 19.000 -0.076 0.000 0.906 86 A HN 0.458 nan 8.150 nan 0.000 0.460 87 A N -0.473 122.331 122.820 -0.027 0.000 2.194 87 A HA -0.177 4.143 4.320 0.000 0.000 0.220 87 A C 1.867 179.472 177.584 0.034 0.000 1.162 87 A CA 1.529 53.562 52.037 -0.008 0.000 0.674 87 A CB -0.514 18.475 19.000 -0.017 0.000 0.789 87 A HN 0.533 nan 8.150 nan 0.000 0.470 88 Q N -0.307 119.525 119.800 0.053 0.000 2.291 88 Q HA -0.153 4.188 4.340 0.000 0.000 0.206 88 Q C 1.905 177.947 176.000 0.070 0.000 0.976 88 Q CA 1.637 57.478 55.803 0.063 0.000 0.875 88 Q CB -0.419 28.359 28.738 0.066 0.000 0.927 88 Q HN 0.933 nan 8.270 nan 0.000 0.450 89 I N -1.186 119.423 120.570 0.065 0.000 2.585 89 I HA -0.073 4.097 4.170 0.000 0.000 0.254 89 I C 1.755 177.922 176.117 0.083 0.000 1.129 89 I CA 0.580 61.932 61.300 0.088 0.000 1.455 89 I CB -0.331 37.718 38.000 0.082 0.000 1.111 89 I HN -0.040 nan 8.210 nan 0.000 0.433 90 I N 1.173 121.764 120.570 0.036 0.000 3.686 90 I HA 0.006 4.176 4.170 0.000 0.000 0.308 90 I C 1.320 177.483 176.117 0.078 0.000 1.254 90 I CA 0.388 61.697 61.300 0.015 0.000 1.175 90 I CB -0.191 37.783 38.000 -0.043 0.000 1.009 90 I HN 0.255 nan 8.210 nan 0.000 0.459 91 L N 0.328 121.610 121.223 0.098 0.000 2.781 91 L HA 0.199 4.539 4.340 0.000 0.000 0.245 91 L C 1.068 178.016 176.870 0.131 0.000 1.118 91 L CA 0.608 55.510 54.840 0.103 0.000 0.918 91 L CB -0.487 41.613 42.059 0.068 0.000 1.246 91 L HN 0.347 nan 8.230 nan 0.000 0.526 92 N N -0.316 118.480 118.700 0.160 0.000 2.482 92 N HA -0.105 4.635 4.740 0.000 0.000 0.220 92 N C 0.901 176.593 175.510 0.303 0.000 1.255 92 N CA 0.096 53.261 53.050 0.192 0.000 0.850 92 N CB 0.367 38.975 38.487 0.202 0.000 1.127 92 N HN 0.486 nan 8.380 nan 0.000 0.475 93 W N 0.750 122.067 121.300 0.028 0.000 4.740 93 W HA 0.080 4.740 4.660 0.000 0.000 0.160 93 W C -0.429 176.087 176.519 -0.004 0.000 1.012 93 W CA 0.241 57.592 57.345 0.011 0.000 1.686 93 W CB 0.420 29.859 29.460 -0.035 0.000 0.528 93 W HN -0.296 nan 8.180 nan 0.000 1.041 94 K N 0.000 120.548 120.400 0.247 0.000 2.780 94 K HA 0.000 4.320 4.320 0.000 0.000 0.191 94 K CA 0.000 56.363 56.287 0.127 0.000 0.838 94 K CB 0.000 32.520 32.500 0.034 0.000 1.064 94 K HN 0.000 nan 8.250 nan 0.000 0.543