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 2vlu_1_A DATA FIRST_RESID 12 DATA SEQUENCE AEVISVHSLE QWTMQIEEAN TAKKLVVIDF TASWCGPCRI MAPVFADLAK DATA SEQUENCE KFPNAVFLKV DVDELKPIAE QFSVEAMPTF LFMKEGDVKD RVVGAIKEEL DATA SEQUENCE TAKVGLHAAA Q 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.529 177.584 -0.091 0.000 1.274 12 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 12 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 13 E N 0.347 120.510 120.200 -0.061 0.000 2.299 13 E HA 0.527 4.879 4.350 0.005 0.000 0.265 13 E C -0.709 175.869 176.600 -0.037 0.000 0.911 13 E CA -0.792 55.575 56.400 -0.055 0.000 0.789 13 E CB 2.268 31.956 29.700 -0.020 0.000 1.246 13 E HN 0.476 nan 8.360 nan 0.000 0.427 14 V N 2.773 122.673 119.914 -0.023 0.000 2.508 14 V HA 0.120 4.243 4.120 0.005 0.000 0.281 14 V C 0.482 176.622 176.094 0.076 0.000 1.041 14 V CA 0.030 62.368 62.300 0.062 0.000 1.016 14 V CB 0.050 31.960 31.823 0.146 0.000 0.984 14 V HN 0.447 nan 8.190 nan 0.000 0.478 15 I N 4.432 125.053 120.570 0.084 0.000 2.312 15 I HA 0.209 4.382 4.170 0.005 0.000 0.291 15 I C 0.579 176.704 176.117 0.013 0.000 1.031 15 I CA 0.272 61.596 61.300 0.041 0.000 1.293 15 I CB 1.079 39.093 38.000 0.023 0.000 1.403 15 I HN 0.524 nan 8.210 nan 0.000 0.484 16 S N 5.470 121.152 115.700 -0.029 0.000 2.499 16 S HA 0.321 4.794 4.470 0.005 0.000 0.275 16 S C -0.049 174.359 174.600 -0.320 0.000 1.257 16 S CA -0.568 57.525 58.200 -0.180 0.000 1.050 16 S CB 1.154 64.259 63.200 -0.158 0.000 0.937 16 S HN 0.322 nan 8.310 nan 0.000 0.490 17 V N 5.266 124.978 119.914 -0.336 0.000 2.347 17 V HA 0.274 4.397 4.120 0.005 0.000 0.280 17 V C 0.259 176.195 176.094 -0.264 0.000 1.021 17 V CA -0.511 61.676 62.300 -0.188 0.000 0.847 17 V CB 0.852 32.704 31.823 0.048 0.000 0.990 17 V HN 0.916 nan 8.190 nan 0.000 0.444 18 H N 2.368 121.479 119.070 0.070 0.000 2.755 18 H HA 0.321 4.879 4.556 0.004 0.000 0.273 18 H C 0.694 176.054 175.328 0.054 0.000 1.055 18 H CA 0.479 56.557 56.048 0.050 0.000 1.191 18 H CB 1.138 30.922 29.762 0.038 0.000 1.536 18 H HN 0.692 nan 8.280 nan 0.000 0.529 19 S N -0.757 115.036 115.700 0.155 0.000 2.596 19 S HA 0.291 4.764 4.470 0.005 0.000 0.270 19 S C 0.762 175.445 174.600 0.138 0.000 1.155 19 S CA -0.804 57.470 58.200 0.124 0.000 0.827 19 S CB 1.220 64.487 63.200 0.112 0.000 1.130 19 S HN 0.013 nan 8.310 nan 0.000 0.467 20 L N 0.897 122.187 121.223 0.112 0.000 2.083 20 L HA -0.024 4.318 4.340 0.005 0.000 0.209 20 L C 2.836 179.819 176.870 0.187 0.000 1.083 20 L CA 1.743 56.669 54.840 0.143 0.000 0.752 20 L CB -0.476 41.632 42.059 0.081 0.000 0.899 20 L HN 0.926 nan 8.230 nan 0.000 0.433 21 E N 0.099 120.376 120.200 0.129 0.000 2.051 21 E HA -0.277 4.076 4.350 0.005 0.000 0.192 21 E C 2.214 178.879 176.600 0.110 0.000 0.991 21 E CA 1.400 57.864 56.400 0.106 0.000 0.799 21 E CB 0.053 29.798 29.700 0.074 0.000 0.748 21 E HN 0.516 nan 8.360 nan 0.000 0.449 22 Q N -0.141 119.731 119.800 0.120 0.000 2.084 22 Q HA -0.189 4.154 4.340 0.005 0.000 0.202 22 Q C 1.931 178.000 176.000 0.115 0.000 0.978 22 Q CA 1.589 57.452 55.803 0.100 0.000 0.844 22 Q CB -0.397 28.401 28.738 0.099 0.000 0.898 22 Q HN 0.538 nan 8.270 nan 0.000 0.426 23 W N 1.357 122.661 121.300 0.006 0.000 2.333 23 W HA -0.226 4.435 4.660 0.003 0.000 0.316 23 W C 1.597 178.128 176.519 0.020 0.000 1.215 23 W CA 1.979 59.329 57.345 0.009 0.000 1.278 23 W CB -0.509 28.967 29.460 0.028 0.000 1.154 23 W HN 0.115 nan 8.180 nan 0.000 0.486 24 T N 1.829 116.456 114.554 0.121 0.000 2.665 24 T HA -0.333 4.019 4.350 0.005 0.000 0.268 24 T C 1.909 176.556 174.700 -0.089 0.000 1.035 24 T CA 2.275 64.382 62.100 0.012 0.000 1.151 24 T CB -0.715 68.220 68.868 0.111 0.000 0.862 24 T HN 0.250 nan 8.240 nan 0.000 0.438 25 M N 0.592 120.165 119.600 -0.045 0.000 2.086 25 M HA -0.165 4.318 4.480 0.005 0.000 0.261 25 M C 2.392 178.628 176.300 -0.106 0.000 1.067 25 M CA 1.564 56.832 55.300 -0.053 0.000 1.116 25 M CB -0.166 32.424 32.600 -0.016 0.000 1.348 25 M HN 0.082 nan 8.290 nan 0.000 0.407 26 Q N 0.402 120.109 119.800 -0.155 0.000 2.050 26 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 26 Q C 2.082 177.916 176.000 -0.276 0.000 0.980 26 Q CA 1.385 57.070 55.803 -0.197 0.000 0.840 26 Q CB -0.478 28.135 28.738 -0.210 0.000 0.898 26 Q HN 0.549 nan 8.270 nan 0.000 0.424 27 I N 1.476 121.785 120.570 -0.435 0.000 2.202 27 I HA -0.245 3.928 4.170 0.005 0.000 0.242 27 I C 2.421 178.407 176.117 -0.217 0.000 1.091 27 I CA 1.502 62.549 61.300 -0.421 0.000 1.368 27 I CB -1.367 36.256 38.000 -0.628 0.000 1.058 27 I HN 0.411 nan 8.210 nan 0.000 0.410 28 E N 1.240 121.343 120.200 -0.162 0.000 2.110 28 E HA -0.233 4.120 4.350 0.005 0.000 0.193 28 E C 1.787 178.343 176.600 -0.073 0.000 0.988 28 E CA 1.284 57.631 56.400 -0.088 0.000 0.804 28 E CB -0.415 29.253 29.700 -0.054 0.000 0.745 28 E HN 0.540 nan 8.360 nan 0.000 0.458 29 E N 0.919 121.071 120.200 -0.081 0.000 2.106 29 E HA -0.121 4.232 4.350 0.005 0.000 0.192 29 E C 2.148 178.711 176.600 -0.062 0.000 0.984 29 E CA 0.993 57.357 56.400 -0.060 0.000 0.806 29 E CB -0.109 29.558 29.700 -0.055 0.000 0.750 29 E HN 0.440 nan 8.360 nan 0.000 0.458 30 A N 1.681 124.448 122.820 -0.088 0.000 1.873 30 A HA -0.202 4.121 4.320 0.005 0.000 0.215 30 A C 1.850 179.396 177.584 -0.063 0.000 1.186 30 A CA 1.454 53.441 52.037 -0.082 0.000 0.616 30 A CB -0.437 18.490 19.000 -0.121 0.000 0.823 30 A HN 0.129 nan 8.150 nan 0.000 0.442 31 N N -0.078 118.581 118.700 -0.068 0.000 2.166 31 N HA -0.102 4.641 4.740 0.005 0.000 0.186 31 N C 1.718 177.211 175.510 -0.028 0.000 1.019 31 N CA 1.913 54.937 53.050 -0.044 0.000 0.856 31 N CB -0.901 37.561 38.487 -0.041 0.000 0.993 31 N HN 0.498 nan 8.380 nan 0.000 0.426 32 T N 0.605 115.141 114.554 -0.029 0.000 2.746 32 T HA -0.059 4.294 4.350 0.005 0.000 0.267 32 T C 1.752 176.443 174.700 -0.015 0.000 1.039 32 T CA 1.427 63.515 62.100 -0.019 0.000 1.142 32 T CB -0.315 68.541 68.868 -0.019 0.000 0.866 32 T HN 0.352 nan 8.240 nan 0.000 0.444 33 A N 0.668 123.477 122.820 -0.019 0.000 2.235 33 A HA 0.145 4.468 4.320 0.005 0.000 0.208 33 A C 0.939 178.518 177.584 -0.009 0.000 1.172 33 A CA 0.353 52.383 52.037 -0.012 0.000 0.786 33 A CB -0.437 18.555 19.000 -0.014 0.000 0.804 33 A HN 0.564 nan 8.150 nan 0.000 0.479 34 K N -0.666 119.727 120.400 -0.013 0.000 3.071 34 K HA -0.201 4.122 4.320 0.005 0.000 0.265 34 K C -0.404 176.192 176.600 -0.007 0.000 1.060 34 K CA 1.368 57.650 56.287 -0.008 0.000 0.767 34 K CB -1.631 30.868 32.500 -0.000 0.000 1.241 34 K HN 0.881 nan 8.250 nan 0.000 0.486 35 K N 0.153 120.543 120.400 -0.016 0.000 2.156 35 K HA 0.486 4.809 4.320 0.005 0.000 0.250 35 K C -0.006 176.573 176.600 -0.035 0.000 0.955 35 K CA -1.226 55.053 56.287 -0.014 0.000 0.855 35 K CB 1.536 34.033 32.500 -0.005 0.000 1.101 35 K HN 0.013 nan 8.250 nan 0.000 0.434 36 L N 2.011 123.217 121.223 -0.030 0.000 2.525 36 L HA 0.056 4.398 4.340 0.005 0.000 0.278 36 L C -1.010 175.777 176.870 -0.139 0.000 1.218 36 L CA 0.314 55.118 54.840 -0.061 0.000 0.878 36 L CB 0.754 42.795 42.059 -0.029 0.000 1.127 36 L HN 0.474 nan 8.230 nan 0.000 0.492 37 V N 5.863 125.674 119.914 -0.172 0.000 2.417 37 V HA 0.477 4.600 4.120 0.005 0.000 0.291 37 V C -0.389 175.495 176.094 -0.349 0.000 1.024 37 V CA -0.716 61.434 62.300 -0.250 0.000 0.861 37 V CB 1.653 33.347 31.823 -0.215 0.000 0.985 37 V HN 0.543 nan 8.190 nan 0.000 0.436 38 V N 6.290 125.892 119.914 -0.520 0.000 2.409 38 V HA 0.537 4.660 4.120 0.005 0.000 0.291 38 V C -0.449 175.507 176.094 -0.230 0.000 1.020 38 V CA -0.402 61.529 62.300 -0.616 0.000 0.848 38 V CB 1.518 32.731 31.823 -1.016 0.000 0.990 38 V HN 0.711 nan 8.190 nan 0.000 0.430 39 I N 3.685 124.128 120.570 -0.210 0.000 2.362 39 I HA 0.392 4.565 4.170 0.005 0.000 0.289 39 I C -0.184 175.721 176.117 -0.353 0.000 0.994 39 I CA -0.210 60.955 61.300 -0.226 0.000 1.158 39 I CB 1.614 39.404 38.000 -0.349 0.000 1.315 39 I HN 0.479 nan 8.210 nan 0.000 0.451 40 D N 6.585 126.649 120.400 -0.561 0.000 2.380 40 D HA 0.210 4.853 4.640 0.005 0.000 0.230 40 D C -0.908 174.972 176.300 -0.699 0.000 1.154 40 D CA -0.222 53.264 54.000 -0.857 0.000 0.859 40 D CB 0.290 40.297 40.800 -1.323 0.000 1.045 40 D HN 0.120 nan 8.370 nan 0.000 0.495 41 F N 2.616 122.265 119.950 -0.502 0.000 2.444 41 F HA 0.270 4.802 4.527 0.007 0.000 0.360 41 F C 1.269 176.828 175.800 -0.402 0.000 1.106 41 F CA -0.049 57.739 58.000 -0.353 0.000 1.170 41 F CB 1.423 40.262 39.000 -0.268 0.000 1.113 41 F HN 0.102 nan 8.300 nan 0.000 0.521 42 T N 2.262 116.700 114.554 -0.193 0.000 2.864 42 T HA 0.904 5.256 4.350 0.005 0.000 0.289 42 T C -1.412 173.127 174.700 -0.267 0.000 1.082 42 T CA -0.644 61.295 62.100 -0.268 0.000 1.009 42 T CB 1.479 70.186 68.868 -0.270 0.000 1.234 42 T HN 0.702 nan 8.240 nan 0.000 0.526 43 A N 0.592 123.165 122.820 -0.413 0.000 2.520 43 A HA 0.602 4.924 4.320 0.005 0.000 0.298 43 A C 1.007 178.270 177.584 -0.536 0.000 1.051 43 A CA 0.106 51.805 52.037 -0.563 0.000 0.690 43 A CB 1.124 19.448 19.000 -1.128 0.000 1.281 43 A HN 1.075 nan 8.150 nan 0.000 0.402 44 S N 0.992 116.505 115.700 -0.312 0.000 2.382 44 S HA -0.154 4.319 4.470 0.005 0.000 0.228 44 S C 1.406 175.957 174.600 -0.082 0.000 1.027 44 S CA 1.658 59.784 58.200 -0.123 0.000 0.991 44 S CB -0.564 62.650 63.200 0.024 0.000 0.823 44 S HN 1.168 nan 8.310 nan 0.000 0.469 45 W N 0.461 121.764 121.300 0.004 0.000 3.180 45 W HA 0.429 5.091 4.660 0.005 0.000 0.254 45 W C 0.426 176.947 176.519 0.003 0.000 1.318 45 W CA -0.879 56.468 57.345 0.004 0.000 1.608 45 W CB -1.190 28.271 29.460 0.002 0.000 1.124 45 W HN 0.276 nan 8.180 nan 0.000 0.694 46 C N 3.765 122.799 119.300 -0.442 0.000 2.281 46 C HA 0.537 4.999 4.460 0.005 0.000 0.336 46 C C 2.183 177.089 174.990 -0.141 0.000 1.217 46 C CA 0.541 59.324 59.018 -0.391 0.000 1.730 46 C CB -0.116 27.173 27.740 -0.753 0.000 2.338 46 C HN 0.501 nan 8.230 nan 0.000 0.521 47 G N 6.708 115.501 108.800 -0.012 0.000 2.480 47 G HA2 -0.118 3.845 3.960 0.005 0.000 0.216 47 G HA3 -0.118 3.845 3.960 0.005 0.000 0.216 47 G C -0.649 174.248 174.900 -0.005 0.000 1.200 47 G CA 1.045 46.151 45.100 0.010 0.000 0.782 47 G HN 0.615 nan 8.290 nan 0.000 0.554 48 P HA -0.080 nan 4.420 nan 0.000 0.216 48 P C 1.900 179.198 177.300 -0.004 0.000 1.150 48 P CA 1.089 64.193 63.100 0.008 0.000 0.843 48 P CB -0.170 31.536 31.700 0.011 0.000 0.787 49 C N -1.065 118.190 119.300 -0.075 0.000 2.429 49 C HA -0.111 4.352 4.460 0.005 0.000 0.277 49 C C 2.670 177.634 174.990 -0.043 0.000 1.262 49 C CA 0.830 59.785 59.018 -0.104 0.000 1.733 49 C CB -1.574 26.033 27.740 -0.221 0.000 2.010 49 C HN 0.267 nan 8.230 nan 0.000 0.483 50 R N 0.477 120.956 120.500 -0.036 0.000 2.081 50 R HA -0.068 4.274 4.340 0.005 0.000 0.235 50 R C 2.054 178.370 176.300 0.028 0.000 1.131 50 R CA 1.161 57.259 56.100 -0.003 0.000 0.960 50 R CB -0.298 30.001 30.300 -0.002 0.000 0.856 50 R HN 0.418 nan 8.270 nan 0.000 0.436 51 I N 0.624 121.215 120.570 0.034 0.000 2.208 51 I HA -0.241 3.932 4.170 0.005 0.000 0.245 51 I C 2.087 178.251 176.117 0.078 0.000 1.097 51 I CA 1.548 62.878 61.300 0.051 0.000 1.363 51 I CB -0.624 37.407 38.000 0.050 0.000 1.051 51 I HN 0.218 nan 8.210 nan 0.000 0.413 52 M N -0.057 119.608 119.600 0.109 0.000 2.506 52 M HA 0.076 4.559 4.480 0.005 0.000 0.260 52 M C 2.384 178.805 176.300 0.202 0.000 1.104 52 M CA 0.638 56.047 55.300 0.182 0.000 1.112 52 M CB -1.246 31.559 32.600 0.342 0.000 1.401 52 M HN 0.175 nan 8.290 nan 0.000 0.473 53 A N 2.106 125.010 122.820 0.141 0.000 1.873 53 A HA -0.130 4.193 4.320 0.005 0.000 0.218 53 A C -0.176 177.504 177.584 0.161 0.000 1.193 53 A CA 1.761 53.889 52.037 0.151 0.000 0.629 53 A CB -2.100 16.950 19.000 0.083 0.000 0.826 53 A HN 0.340 nan 8.150 nan 0.000 0.447 54 P HA -0.077 nan 4.420 nan 0.000 0.218 54 P C 1.593 178.935 177.300 0.069 0.000 1.149 54 P CA 1.443 64.585 63.100 0.070 0.000 0.817 54 P CB -0.275 31.452 31.700 0.046 0.000 0.785 55 V N -0.580 119.390 119.914 0.093 0.000 2.343 55 V HA -0.217 3.906 4.120 0.005 0.000 0.247 55 V C 2.449 178.600 176.094 0.094 0.000 1.051 55 V CA 1.675 64.020 62.300 0.074 0.000 1.036 55 V CB -1.470 30.392 31.823 0.066 0.000 0.654 55 V HN -0.053 nan 8.190 nan 0.000 0.451 56 F N 1.393 121.346 119.950 0.006 0.000 2.146 56 F HA -0.085 4.444 4.527 0.003 0.000 0.298 56 F C 2.315 178.085 175.800 -0.050 0.000 1.096 56 F CA 1.236 59.256 58.000 0.033 0.000 1.275 56 F CB -0.588 38.520 39.000 0.180 0.000 1.008 56 F HN 0.068 nan 8.300 nan 0.000 0.480 57 A N -0.371 122.460 122.820 0.017 0.000 1.902 57 A HA -0.246 4.077 4.320 0.005 0.000 0.217 57 A C 1.897 179.353 177.584 -0.214 0.000 1.181 57 A CA 2.023 53.988 52.037 -0.121 0.000 0.623 57 A CB -1.249 17.746 19.000 -0.008 0.000 0.818 57 A HN 0.508 nan 8.150 nan 0.000 0.443 58 D N -0.291 120.028 120.400 -0.136 0.000 2.117 58 D HA -0.131 4.512 4.640 0.005 0.000 0.197 58 D C 1.804 177.986 176.300 -0.197 0.000 0.987 58 D CA 1.296 55.217 54.000 -0.132 0.000 0.829 58 D CB -0.197 40.566 40.800 -0.062 0.000 0.961 58 D HN 0.412 nan 8.370 nan 0.000 0.460 59 L N 0.063 121.146 121.223 -0.234 0.000 2.083 59 L HA -0.106 4.237 4.340 0.005 0.000 0.209 59 L C 2.608 179.090 176.870 -0.647 0.000 1.083 59 L CA 1.038 55.747 54.840 -0.218 0.000 0.752 59 L CB -0.509 41.492 42.059 -0.097 0.000 0.899 59 L HN 0.125 nan 8.230 nan 0.000 0.433 60 A N 0.217 122.295 122.820 -1.236 0.000 1.933 60 A HA -0.224 4.099 4.320 0.005 0.000 0.218 60 A C 2.307 179.544 177.584 -0.579 0.000 1.175 60 A CA 1.702 52.852 52.037 -1.479 0.000 0.628 60 A CB -0.308 18.036 19.000 -1.094 0.000 0.814 60 A HN 0.357 nan 8.150 nan 0.000 0.444 61 K N -0.296 119.877 120.400 -0.378 0.000 2.103 61 K HA -0.069 4.254 4.320 0.005 0.000 0.204 61 K C 1.864 178.338 176.600 -0.210 0.000 1.052 61 K CA 1.409 57.561 56.287 -0.225 0.000 0.945 61 K CB -0.121 32.275 32.500 -0.172 0.000 0.722 61 K HN 0.393 nan 8.250 nan 0.000 0.443 62 K N -0.144 120.111 120.400 -0.241 0.000 2.296 62 K HA -0.000 4.322 4.320 0.005 0.000 0.200 62 K C -0.053 176.184 176.600 -0.606 0.000 1.048 62 K CA 0.683 56.743 56.287 -0.379 0.000 0.966 62 K CB 0.238 32.515 32.500 -0.372 0.000 0.754 62 K HN 0.010 nan 8.250 nan 0.000 0.466 63 F N 0.785 120.677 119.950 -0.097 0.000 2.622 63 F HA 0.213 4.742 4.527 0.004 0.000 0.338 63 F C -1.893 173.944 175.800 0.061 0.000 1.334 63 F CA -2.037 55.984 58.000 0.035 0.000 1.179 63 F CB 1.510 40.623 39.000 0.188 0.000 1.471 63 F HN -0.122 nan 8.300 nan 0.000 0.576 64 P HA -0.080 nan 4.420 nan 0.000 0.226 64 P C 0.796 178.162 177.300 0.110 0.000 1.153 64 P CA 1.076 64.219 63.100 0.072 0.000 0.777 64 P CB 0.418 32.121 31.700 0.005 0.000 0.794 65 N N 0.075 118.860 118.700 0.141 0.000 2.457 65 N HA 0.028 4.771 4.740 0.005 0.000 0.180 65 N C 0.901 176.483 175.510 0.119 0.000 1.050 65 N CA 0.419 53.538 53.050 0.115 0.000 0.906 65 N CB -0.222 38.332 38.487 0.112 0.000 0.968 65 N HN 0.173 nan 8.380 nan 0.000 0.445 66 A N 0.051 122.984 122.820 0.188 0.000 2.320 66 A HA 0.615 4.937 4.320 0.005 0.000 0.334 66 A C -0.308 177.358 177.584 0.136 0.000 1.147 66 A CA -0.544 51.556 52.037 0.105 0.000 0.820 66 A CB 1.301 20.324 19.000 0.038 0.000 1.218 66 A HN -0.079 nan 8.150 nan 0.000 0.482 67 V N 1.474 121.373 119.914 -0.026 0.000 2.370 67 V HA 0.376 4.499 4.120 0.005 0.000 0.279 67 V C -1.099 174.932 176.094 -0.105 0.000 1.029 67 V CA -0.058 62.246 62.300 0.006 0.000 0.870 67 V CB 0.366 32.156 31.823 -0.056 0.000 0.984 67 V HN 0.625 nan 8.190 nan 0.000 0.451 68 F N 5.456 125.349 119.950 -0.095 0.000 2.388 68 F HA 0.611 5.140 4.527 0.004 0.000 0.358 68 F C 0.088 175.918 175.800 0.050 0.000 1.122 68 F CA -0.484 57.459 58.000 -0.095 0.000 1.056 68 F CB 1.174 39.938 39.000 -0.395 0.000 1.155 68 F HN 0.213 nan 8.300 nan 0.000 0.461 69 L N 3.358 124.722 121.223 0.235 0.000 2.334 69 L HA 0.577 4.920 4.340 0.005 0.000 0.273 69 L C -0.443 176.498 176.870 0.118 0.000 1.013 69 L CA -1.068 53.848 54.840 0.126 0.000 0.816 69 L CB 2.255 44.309 42.059 -0.007 0.000 1.278 69 L HN 0.448 nan 8.230 nan 0.000 0.431 70 K N 1.681 122.090 120.400 0.015 0.000 2.413 70 K HA 0.626 4.949 4.320 0.005 0.000 0.257 70 K C -1.639 174.843 176.600 -0.197 0.000 0.946 70 K CA -0.466 55.751 56.287 -0.117 0.000 0.823 70 K CB 1.840 34.320 32.500 -0.033 0.000 1.109 70 K HN 0.335 nan 8.250 nan 0.000 0.427 71 V N 3.913 123.638 119.914 -0.313 0.000 2.444 71 V HA 0.173 4.296 4.120 0.005 0.000 0.294 71 V C -0.684 175.308 176.094 -0.170 0.000 1.022 71 V CA -0.939 61.200 62.300 -0.268 0.000 0.850 71 V CB 1.570 33.127 31.823 -0.443 0.000 0.992 71 V HN 0.814 nan 8.190 nan 0.000 0.426 72 D N 3.520 123.874 120.400 -0.077 0.000 2.325 72 D HA 0.114 4.757 4.640 0.005 0.000 0.251 72 D C 1.190 177.506 176.300 0.026 0.000 1.196 72 D CA -0.132 53.852 54.000 -0.026 0.000 0.866 72 D CB 2.142 42.955 40.800 0.022 0.000 1.101 72 D HN 0.449 nan 8.370 nan 0.000 0.476 73 V N 1.656 121.597 119.914 0.045 0.000 2.720 73 V HA -0.133 3.990 4.120 0.005 0.000 0.256 73 V C 1.208 177.348 176.094 0.077 0.000 1.082 73 V CA 1.278 63.629 62.300 0.083 0.000 1.101 73 V CB -0.163 31.705 31.823 0.076 0.000 0.693 73 V HN 0.384 nan 8.190 nan 0.000 0.479 74 D N 0.091 120.547 120.400 0.095 0.000 2.289 74 D HA -0.053 4.590 4.640 0.005 0.000 0.207 74 D C 2.055 178.398 176.300 0.072 0.000 0.966 74 D CA 1.318 55.380 54.000 0.104 0.000 0.868 74 D CB 0.395 41.289 40.800 0.158 0.000 0.943 74 D HN 0.724 nan 8.370 nan 0.000 0.514 75 E N 0.020 120.260 120.200 0.067 0.000 2.102 75 E HA 0.057 4.410 4.350 0.005 0.000 0.190 75 E C 0.496 177.123 176.600 0.045 0.000 0.971 75 E CA 0.286 56.725 56.400 0.066 0.000 0.821 75 E CB 0.440 30.200 29.700 0.099 0.000 0.777 75 E HN 0.095 nan 8.360 nan 0.000 0.460 76 L N 1.829 123.068 121.223 0.027 0.000 2.581 76 L HA 0.286 4.629 4.340 0.005 0.000 0.241 76 L C 0.775 177.629 176.870 -0.026 0.000 1.265 76 L CA -0.317 54.517 54.840 -0.010 0.000 0.954 76 L CB 0.937 42.971 42.059 -0.042 0.000 1.269 76 L HN -0.008 nan 8.230 nan 0.000 0.475 77 K N 0.793 121.183 120.400 -0.017 0.000 2.063 77 K HA -0.128 4.195 4.320 0.005 0.000 0.208 77 K C -0.669 175.890 176.600 -0.069 0.000 1.048 77 K CA 1.276 57.547 56.287 -0.027 0.000 0.928 77 K CB -0.681 31.809 32.500 -0.016 0.000 0.713 77 K HN 0.359 nan 8.250 nan 0.000 0.442 78 P HA -0.156 nan 4.420 nan 0.000 0.216 78 P C 1.229 178.408 177.300 -0.200 0.000 1.150 78 P CA 1.065 64.088 63.100 -0.128 0.000 0.837 78 P CB 0.007 31.639 31.700 -0.114 0.000 0.786 79 I N -0.567 119.861 120.570 -0.237 0.000 2.286 79 I HA -0.113 4.059 4.170 0.005 0.000 0.245 79 I C 2.260 178.318 176.117 -0.098 0.000 1.104 79 I CA 1.279 62.383 61.300 -0.326 0.000 1.397 79 I CB -1.991 35.641 38.000 -0.614 0.000 1.072 79 I HN -0.097 nan 8.210 nan 0.000 0.417 80 A N 0.904 123.702 122.820 -0.037 0.000 1.883 80 A HA -0.225 4.098 4.320 0.005 0.000 0.217 80 A C 2.272 179.739 177.584 -0.196 0.000 1.186 80 A CA 1.810 53.760 52.037 -0.145 0.000 0.624 80 A CB -0.704 18.259 19.000 -0.062 0.000 0.822 80 A HN 0.470 nan 8.150 nan 0.000 0.444 81 E N -0.880 119.228 120.200 -0.154 0.000 2.110 81 E HA -0.240 4.113 4.350 0.005 0.000 0.193 81 E C 2.236 178.715 176.600 -0.201 0.000 0.988 81 E CA 1.183 57.494 56.400 -0.149 0.000 0.804 81 E CB -0.179 29.451 29.700 -0.117 0.000 0.745 81 E HN 0.794 nan 8.360 nan 0.000 0.458 82 Q N -0.008 119.614 119.800 -0.297 0.000 2.112 82 Q HA -0.188 4.155 4.340 0.005 0.000 0.206 82 Q C 1.009 176.678 176.000 -0.551 0.000 0.987 82 Q CA 1.558 57.071 55.803 -0.483 0.000 0.858 82 Q CB -0.031 28.271 28.738 -0.726 0.000 0.905 82 Q HN 0.310 nan 8.270 nan 0.000 0.420 83 F N -0.243 119.600 119.950 -0.178 0.000 2.641 83 F HA 0.273 4.803 4.527 0.004 0.000 0.302 83 F C 0.365 176.035 175.800 -0.217 0.000 1.098 83 F CA -0.275 57.613 58.000 -0.188 0.000 1.318 83 F CB 0.747 39.596 39.000 -0.251 0.000 1.035 83 F HN -0.200 nan 8.300 nan 0.000 0.551 84 S N 0.740 116.388 115.700 -0.085 0.000 3.628 84 S HA -0.141 4.332 4.470 0.005 0.000 0.373 84 S C -0.139 174.386 174.600 -0.125 0.000 0.968 84 S CA -0.069 58.077 58.200 -0.090 0.000 1.215 84 S CB -1.792 61.379 63.200 -0.049 0.000 0.912 84 S HN 0.092 nan 8.310 nan 0.000 0.495 85 V N 1.976 121.762 119.914 -0.214 0.000 2.348 85 V HA 0.297 4.420 4.120 0.005 0.000 0.270 85 V C 0.989 176.993 176.094 -0.150 0.000 1.037 85 V CA -0.085 62.053 62.300 -0.270 0.000 0.872 85 V CB 1.355 32.822 31.823 -0.595 0.000 1.002 85 V HN 0.458 nan 8.190 nan 0.000 0.464 86 E N 2.744 122.890 120.200 -0.090 0.000 2.606 86 E HA 0.320 4.673 4.350 0.005 0.000 0.224 86 E C 0.494 177.093 176.600 -0.002 0.000 0.930 86 E CA 0.161 56.544 56.400 -0.030 0.000 1.125 86 E CB 1.688 31.377 29.700 -0.019 0.000 1.123 86 E HN 0.656 nan 8.360 nan 0.000 0.522 87 A N 1.221 124.023 122.820 -0.030 0.000 2.324 87 A HA 0.807 5.130 4.320 0.005 0.000 0.330 87 A C -0.367 177.182 177.584 -0.057 0.000 1.165 87 A CA -0.349 51.679 52.037 -0.016 0.000 0.813 87 A CB 0.832 19.826 19.000 -0.010 0.000 1.197 87 A HN 0.037 nan 8.150 nan 0.000 0.484 88 M N 3.352 122.914 119.600 -0.062 0.000 2.446 88 M HA 0.414 4.897 4.480 0.005 0.000 0.294 88 M C -2.619 173.601 176.300 -0.134 0.000 1.158 88 M CA -1.736 53.477 55.300 -0.145 0.000 0.899 88 M CB 3.162 35.630 32.600 -0.221 0.000 1.687 88 M HN 0.481 nan 8.290 nan 0.000 0.455 89 P HA 0.222 nan 4.420 nan 0.000 0.278 89 P C -1.052 176.021 177.300 -0.378 0.000 1.238 89 P CA -0.246 62.632 63.100 -0.370 0.000 0.794 89 P CB 0.821 32.212 31.700 -0.514 0.000 0.955 90 T N 3.205 117.512 114.554 -0.412 0.000 2.779 90 T HA 0.493 4.846 4.350 0.005 0.000 0.280 90 T C -0.563 173.906 174.700 -0.385 0.000 0.987 90 T CA -0.052 61.898 62.100 -0.250 0.000 0.966 90 T CB -0.015 68.778 68.868 -0.125 0.000 0.933 90 T HN 0.104 nan 8.240 nan 0.000 0.442 91 F N 3.321 123.296 119.950 0.041 0.000 2.388 91 F HA 0.566 5.095 4.527 0.003 0.000 0.358 91 F C -0.066 175.733 175.800 -0.002 0.000 1.122 91 F CA -1.067 56.912 58.000 -0.036 0.000 1.056 91 F CB 0.943 39.932 39.000 -0.018 0.000 1.155 91 F HN 0.262 nan 8.300 nan 0.000 0.461 92 L N 4.461 125.710 121.223 0.043 0.000 2.307 92 L HA 0.620 4.963 4.340 0.005 0.000 0.284 92 L C -1.367 175.384 176.870 -0.198 0.000 1.023 92 L CA -0.375 54.472 54.840 0.013 0.000 0.810 92 L CB 0.640 42.700 42.059 0.001 0.000 1.231 92 L HN 0.331 nan 8.230 nan 0.000 0.423 93 F N 5.816 125.707 119.950 -0.099 0.000 2.427 93 F HA 0.650 5.181 4.527 0.006 0.000 0.346 93 F C 0.149 175.831 175.800 -0.195 0.000 1.120 93 F CA -0.315 57.577 58.000 -0.180 0.000 1.033 93 F CB 1.612 40.437 39.000 -0.293 0.000 1.126 93 F HN 0.362 nan 8.300 nan 0.000 0.462 94 M N 4.189 123.761 119.600 -0.047 0.000 2.433 94 M HA 0.458 4.941 4.480 0.005 0.000 0.290 94 M C -1.699 174.572 176.300 -0.048 0.000 1.173 94 M CA -0.576 54.697 55.300 -0.045 0.000 0.905 94 M CB 2.333 34.904 32.600 -0.049 0.000 1.692 94 M HN 0.624 nan 8.290 nan 0.000 0.462 95 K N 3.022 123.407 120.400 -0.025 0.000 2.553 95 K HA 0.299 4.622 4.320 0.005 0.000 0.250 95 K C -1.011 175.587 176.600 -0.004 0.000 0.953 95 K CA -0.177 56.097 56.287 -0.021 0.000 0.800 95 K CB 1.337 33.829 32.500 -0.014 0.000 1.243 95 K HN 0.833 nan 8.250 nan 0.000 0.435 96 E N 2.226 122.422 120.200 -0.008 0.000 2.269 96 E HA -0.292 4.061 4.350 0.005 0.000 0.223 96 E C 0.522 177.134 176.600 0.020 0.000 1.244 96 E CA 0.879 57.280 56.400 0.002 0.000 0.713 96 E CB -1.376 28.327 29.700 0.005 0.000 1.178 96 E HN 1.133 nan 8.360 nan 0.000 0.370 97 G N -0.370 108.450 108.800 0.033 0.000 2.217 97 G HA2 -0.272 3.691 3.960 0.005 0.000 0.246 97 G HA3 -0.272 3.691 3.960 0.005 0.000 0.246 97 G C -0.204 174.750 174.900 0.091 0.000 0.990 97 G CA 0.227 45.369 45.100 0.069 0.000 0.627 97 G HN 0.360 nan 8.290 nan 0.000 0.522 98 D N 0.626 121.063 120.400 0.063 0.000 2.217 98 D HA 0.510 5.153 4.640 0.005 0.000 0.243 98 D C 0.460 176.791 176.300 0.051 0.000 1.054 98 D CA -0.374 53.663 54.000 0.062 0.000 0.838 98 D CB 2.129 42.951 40.800 0.037 0.000 1.162 98 D HN 0.104 nan 8.370 nan 0.000 0.472 99 V N 3.784 123.741 119.914 0.072 0.000 2.521 99 V HA -0.008 4.114 4.120 0.005 0.000 0.286 99 V C 1.483 177.575 176.094 -0.002 0.000 1.034 99 V CA 0.268 62.592 62.300 0.041 0.000 1.045 99 V CB 0.917 32.786 31.823 0.077 0.000 0.974 99 V HN 0.394 nan 8.190 nan 0.000 0.480 100 K N 2.150 122.514 120.400 -0.060 0.000 2.335 100 K HA 0.309 4.632 4.320 0.005 0.000 0.195 100 K C 0.206 176.675 176.600 -0.218 0.000 1.058 100 K CA 0.312 56.494 56.287 -0.174 0.000 0.988 100 K CB 0.454 32.732 32.500 -0.369 0.000 0.880 100 K HN 0.726 nan 8.250 nan 0.000 0.513 101 D N -0.676 119.650 120.400 -0.124 0.000 2.710 101 D HA 0.242 4.885 4.640 0.005 0.000 0.276 101 D C -1.488 174.917 176.300 0.175 0.000 1.267 101 D CA -0.447 53.512 54.000 -0.068 0.000 0.772 101 D CB 1.902 42.477 40.800 -0.375 0.000 1.299 101 D HN -0.171 nan 8.370 nan 0.000 0.421 102 R N 1.052 121.657 120.500 0.174 0.000 2.584 102 R HA 0.592 4.935 4.340 0.005 0.000 0.276 102 R C -1.860 174.589 176.300 0.249 0.000 1.046 102 R CA -0.636 55.613 56.100 0.248 0.000 0.906 102 R CB 1.724 32.100 30.300 0.128 0.000 1.215 102 R HN 0.163 nan 8.270 nan 0.000 0.449 103 V N 4.487 124.616 119.914 0.359 0.000 2.448 103 V HA 0.464 4.586 4.120 0.005 0.000 0.295 103 V C -0.570 175.709 176.094 0.308 0.000 1.025 103 V CA -0.715 61.784 62.300 0.333 0.000 0.859 103 V CB 1.919 33.993 31.823 0.417 0.000 0.988 103 V HN 0.474 nan 8.190 nan 0.000 0.431 104 V N 4.313 124.345 119.914 0.196 0.000 2.409 104 V HA 0.967 5.090 4.120 0.005 0.000 0.291 104 V C 0.530 176.701 176.094 0.129 0.000 1.020 104 V CA 0.442 62.816 62.300 0.124 0.000 0.848 104 V CB 0.847 32.709 31.823 0.065 0.000 0.990 104 V HN 1.342 nan 8.190 nan 0.000 0.430 105 G N 4.127 112.999 108.800 0.120 0.000 2.592 105 G HA2 0.276 4.239 3.960 0.005 0.000 0.684 105 G HA3 0.276 4.239 3.960 0.005 0.000 0.684 105 G C -0.023 174.995 174.900 0.196 0.000 1.291 105 G CA -0.251 44.917 45.100 0.115 0.000 0.891 105 G HN 1.628 nan 8.290 nan 0.000 0.544 106 A N 0.072 122.978 122.820 0.144 0.000 3.077 106 A HA 0.595 4.918 4.320 0.005 0.000 0.255 106 A C 0.701 178.354 177.584 0.116 0.000 1.728 106 A CA 0.009 52.139 52.037 0.155 0.000 1.383 106 A CB -0.923 18.139 19.000 0.105 0.000 1.097 106 A HN 0.938 nan 8.150 nan 0.000 0.634 107 I N 0.922 121.567 120.570 0.125 0.000 2.313 107 I HA 0.121 4.294 4.170 0.005 0.000 0.286 107 I C 0.924 177.067 176.117 0.042 0.000 1.091 107 I CA -0.360 60.987 61.300 0.077 0.000 1.216 107 I CB 0.887 38.934 38.000 0.079 0.000 1.434 107 I HN 0.433 nan 8.210 nan 0.000 0.487 108 K N 3.786 124.205 120.400 0.032 0.000 2.057 108 K HA -0.179 4.144 4.320 0.005 0.000 0.207 108 K C 1.961 178.565 176.600 0.006 0.000 1.049 108 K CA 1.477 57.769 56.287 0.010 0.000 0.931 108 K CB 0.037 32.550 32.500 0.022 0.000 0.714 108 K HN 0.652 nan 8.250 nan 0.000 0.440 109 E N 1.557 121.767 120.200 0.016 0.000 2.072 109 E HA -0.250 4.103 4.350 0.005 0.000 0.191 109 E C 1.857 178.463 176.600 0.011 0.000 0.985 109 E CA 1.316 57.725 56.400 0.015 0.000 0.801 109 E CB -0.225 29.484 29.700 0.015 0.000 0.750 109 E HN 0.421 nan 8.360 nan 0.000 0.452 110 E N 0.482 120.692 120.200 0.016 0.000 2.072 110 E HA -0.152 4.201 4.350 0.005 0.000 0.191 110 E C 2.299 178.911 176.600 0.022 0.000 0.985 110 E CA 0.734 57.144 56.400 0.017 0.000 0.801 110 E CB -0.037 29.685 29.700 0.037 0.000 0.750 110 E HN 0.213 nan 8.360 nan 0.000 0.452 111 L N 0.912 122.143 121.223 0.014 0.000 2.017 111 L HA -0.158 4.185 4.340 0.005 0.000 0.208 111 L C 2.268 179.171 176.870 0.055 0.000 1.073 111 L CA 2.155 57.002 54.840 0.012 0.000 0.745 111 L CB -0.874 41.045 42.059 -0.234 0.000 0.894 111 L HN 0.097 nan 8.230 nan 0.000 0.432 112 T N -0.055 114.513 114.554 0.024 0.000 2.708 112 T HA -0.162 4.191 4.350 0.005 0.000 0.266 112 T C 1.902 176.618 174.700 0.026 0.000 1.037 112 T CA 1.430 63.558 62.100 0.046 0.000 1.146 112 T CB -0.603 68.293 68.868 0.048 0.000 0.865 112 T HN 0.534 nan 8.240 nan 0.000 0.435 113 A N 1.652 124.471 122.820 -0.000 0.000 1.902 113 A HA -0.097 4.226 4.320 0.005 0.000 0.217 113 A C 2.264 179.785 177.584 -0.105 0.000 1.181 113 A CA 1.450 53.465 52.037 -0.037 0.000 0.623 113 A CB -0.374 18.602 19.000 -0.040 0.000 0.818 113 A HN 0.442 nan 8.150 nan 0.000 0.443 114 K N -0.487 119.843 120.400 -0.118 0.000 2.155 114 K HA 0.014 4.337 4.320 0.005 0.000 0.203 114 K C 1.837 178.304 176.600 -0.223 0.000 1.052 114 K CA 1.069 57.190 56.287 -0.277 0.000 0.948 114 K CB -0.217 32.047 32.500 -0.394 0.000 0.728 114 K HN 0.305 nan 8.250 nan 0.000 0.448 115 V N 0.948 120.872 119.914 0.016 0.000 2.295 115 V HA -0.191 3.932 4.120 0.005 0.000 0.246 115 V C 2.379 178.241 176.094 -0.386 0.000 1.049 115 V CA 2.255 64.543 62.300 -0.020 0.000 1.024 115 V CB -0.928 30.846 31.823 -0.082 0.000 0.648 115 V HN 0.480 nan 8.190 nan 0.000 0.447 116 G N -0.298 108.317 108.800 -0.308 0.000 2.442 116 G HA2 -0.261 3.702 3.960 0.005 0.000 0.219 116 G HA3 -0.261 3.702 3.960 0.005 0.000 0.219 116 G C 1.591 176.413 174.900 -0.128 0.000 1.141 116 G CA 1.202 46.212 45.100 -0.151 0.000 0.763 116 G HN 0.447 nan 8.290 nan 0.000 0.554 117 L N -0.323 120.764 121.223 -0.228 0.000 2.027 117 L HA 0.050 4.392 4.340 0.005 0.000 0.206 117 L C 2.491 179.156 176.870 -0.341 0.000 1.074 117 L CA 1.737 56.379 54.840 -0.329 0.000 0.745 117 L CB -0.418 41.324 42.059 -0.528 0.000 0.898 117 L HN 0.253 nan 8.230 nan 0.000 0.433 118 H N -1.125 117.858 119.070 -0.145 0.000 2.525 118 H HA 0.282 4.841 4.556 0.005 0.000 0.275 118 H C 1.998 177.296 175.328 -0.049 0.000 0.984 118 H CA 0.829 56.820 56.048 -0.095 0.000 1.264 118 H CB 0.062 29.765 29.762 -0.098 0.000 1.432 118 H HN 0.477 nan 8.280 nan 0.000 0.549 119 A N 1.125 123.950 122.820 0.007 0.000 2.123 119 A HA 0.324 4.647 4.320 0.005 0.000 0.214 119 A C 1.621 179.267 177.584 0.103 0.000 1.152 119 A CA 0.495 52.550 52.037 0.030 0.000 0.728 119 A CB -0.198 18.747 19.000 -0.091 0.000 0.814 119 A HN 0.308 nan 8.150 nan 0.000 0.464 120 A N -0.117 122.750 122.820 0.079 0.000 2.327 120 A HA 0.588 4.911 4.320 0.005 0.000 0.255 120 A C 0.849 178.467 177.584 0.058 0.000 1.099 120 A CA 0.077 52.165 52.037 0.085 0.000 0.801 120 A CB -0.299 18.736 19.000 0.058 0.000 1.062 120 A HN 1.349 nan 8.150 nan 0.000 0.496 121 A N 0.649 123.499 122.820 0.050 0.000 2.520 121 A HA 0.457 4.779 4.320 0.005 0.000 0.245 121 A C 0.413 178.013 177.584 0.027 0.000 1.072 121 A CA 0.054 52.112 52.037 0.036 0.000 0.761 121 A CB -0.091 18.927 19.000 0.030 0.000 1.004 121 A HN 0.761 nan 8.150 nan 0.000 0.499 122 Q N 0.000 119.816 119.800 0.026 0.000 2.315 122 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 122 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 122 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481