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 2fqp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKRPGAIPT VQIDNERVKV TEWRFPPGGE TGWHRHSXDY VVVPXTTGPL DATA SEQUENCE LLETPEGSVT SQLTRGVSYT RPEGVEHNVI NPSDTEFVFV EIEIKA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.909 174.900 0.014 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 R N 2.582 123.109 120.500 0.044 0.000 2.643 3 R HA 0.320 4.660 4.340 -0.000 0.000 0.270 3 R C -1.855 174.473 176.300 0.047 0.000 1.061 3 R CA -1.158 54.972 56.100 0.051 0.000 1.107 3 R CB 0.360 30.699 30.300 0.065 0.000 0.999 3 R HN 0.588 nan 8.270 nan 0.000 0.460 4 P HA 0.004 nan 4.420 nan 0.000 0.269 4 P C -0.262 177.055 177.300 0.028 0.000 1.215 4 P CA -0.205 62.916 63.100 0.035 0.000 0.780 4 P CB 0.503 32.227 31.700 0.039 0.000 0.898 5 G N 0.867 109.671 108.800 0.007 0.000 2.403 5 G HA2 0.452 4.412 3.960 -0.000 0.000 0.259 5 G HA3 0.452 4.412 3.960 -0.000 0.000 0.259 5 G C -0.057 174.801 174.900 -0.069 0.000 1.244 5 G CA -0.292 44.798 45.100 -0.016 0.000 0.849 5 G HN 0.682 nan 8.290 nan 0.000 0.532 6 A N 1.404 124.122 122.820 -0.170 0.000 2.462 6 A HA 0.527 4.847 4.320 -0.000 0.000 0.243 6 A C -0.056 177.452 177.584 -0.127 0.000 1.076 6 A CA -0.111 51.715 52.037 -0.351 0.000 0.773 6 A CB 0.188 18.525 19.000 -1.106 0.000 1.010 6 A HN 0.595 nan 8.150 nan 0.000 0.493 7 I N 4.166 124.631 120.570 -0.175 0.000 2.330 7 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 7 I C -2.132 173.722 176.117 -0.439 0.000 1.001 7 I CA -1.783 59.383 61.300 -0.222 0.000 1.193 7 I CB 1.896 39.795 38.000 -0.167 0.000 1.345 7 I HN 0.408 nan 8.210 nan 0.000 0.461 8 P HA 0.326 nan 4.420 nan 0.000 0.296 8 P C -0.911 176.016 177.300 -0.621 0.000 1.306 8 P CA -0.521 61.883 63.100 -1.159 0.000 0.818 8 P CB 1.315 32.031 31.700 -1.639 0.000 0.969 9 T N 2.405 116.652 114.554 -0.512 0.000 2.815 9 T HA 0.249 4.599 4.350 -0.000 0.000 0.289 9 T C 0.057 174.598 174.700 -0.265 0.000 1.000 9 T CA -0.425 61.490 62.100 -0.308 0.000 0.958 9 T CB 0.750 69.490 68.868 -0.213 0.000 0.944 9 T HN 0.060 nan 8.240 nan 0.000 0.442 10 V N 5.001 124.790 119.914 -0.208 0.000 2.439 10 V HA 0.076 4.196 4.120 -0.000 0.000 0.271 10 V C 1.255 177.294 176.094 -0.092 0.000 1.040 10 V CA 0.247 62.463 62.300 -0.140 0.000 1.002 10 V CB 0.758 32.516 31.823 -0.109 0.000 1.000 10 V HN 0.913 nan 8.190 nan 0.000 0.477 11 Q N 4.269 124.028 119.800 -0.067 0.000 2.250 11 Q HA 0.328 4.668 4.340 -0.000 0.000 0.200 11 Q C -0.031 175.955 176.000 -0.024 0.000 0.941 11 Q CA 0.889 56.667 55.803 -0.042 0.000 0.872 11 Q CB 0.610 29.331 28.738 -0.029 0.000 0.965 11 Q HN 0.682 nan 8.270 nan 0.000 0.480 12 I N 0.151 120.713 120.570 -0.014 0.000 2.692 12 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 12 I C -1.543 174.575 176.117 0.001 0.000 1.200 12 I CA -0.860 60.438 61.300 -0.003 0.000 1.036 12 I CB 2.506 40.512 38.000 0.009 0.000 1.258 12 I HN -0.191 nan 8.210 nan 0.000 0.421 13 D N 4.800 125.200 120.400 0.001 0.000 2.319 13 D HA 0.310 4.950 4.640 -0.000 0.000 0.237 13 D C -1.434 174.870 176.300 0.007 0.000 1.353 13 D CA -0.267 53.736 54.000 0.005 0.000 0.992 13 D CB 1.011 41.808 40.800 -0.004 0.000 1.368 13 D HN 0.670 nan 8.370 nan 0.000 0.564 14 N N 1.027 119.735 118.700 0.013 0.000 3.343 14 N HA 0.298 5.038 4.740 -0.000 0.000 0.330 14 N C 0.712 176.232 175.510 0.016 0.000 1.560 14 N CA -0.506 52.551 53.050 0.012 0.000 0.752 14 N CB 0.293 38.787 38.487 0.010 0.000 1.863 14 N HN -0.081 nan 8.380 nan 0.000 0.636 15 E N -0.664 119.545 120.200 0.014 0.000 2.219 15 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 15 E C 1.153 177.765 176.600 0.020 0.000 0.998 15 E CA 1.518 57.928 56.400 0.016 0.000 0.818 15 E CB 0.017 29.725 29.700 0.013 0.000 0.741 15 E HN 0.369 nan 8.360 nan 0.000 0.477 16 R N -0.354 120.159 120.500 0.022 0.000 2.257 16 R HA 0.222 4.562 4.340 -0.000 0.000 0.195 16 R C 0.375 176.696 176.300 0.035 0.000 0.921 16 R CA 0.634 56.750 56.100 0.026 0.000 1.069 16 R CB 0.868 31.182 30.300 0.023 0.000 1.115 16 R HN 0.156 nan 8.270 nan 0.000 0.571 17 V N -1.357 118.579 119.914 0.036 0.000 3.114 17 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 17 V C -1.073 175.049 176.094 0.045 0.000 1.168 17 V CA -1.224 61.104 62.300 0.047 0.000 1.015 17 V CB 2.919 34.770 31.823 0.047 0.000 1.050 17 V HN -0.045 nan 8.190 nan 0.000 0.433 18 K N 1.880 122.316 120.400 0.060 0.000 2.413 18 K HA 0.783 5.103 4.320 -0.000 0.000 0.257 18 K C -1.848 174.797 176.600 0.074 0.000 0.946 18 K CA -0.587 55.733 56.287 0.055 0.000 0.823 18 K CB 2.151 34.686 32.500 0.057 0.000 1.109 18 K HN 0.746 nan 8.250 nan 0.000 0.427 19 V N 3.486 123.432 119.914 0.053 0.000 2.409 19 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 19 V C -0.585 175.527 176.094 0.031 0.000 1.020 19 V CA -0.610 61.730 62.300 0.067 0.000 0.848 19 V CB 1.704 33.558 31.823 0.052 0.000 0.990 19 V HN 0.816 nan 8.190 nan 0.000 0.430 20 T N 4.172 118.761 114.554 0.058 0.000 2.841 20 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 20 T C -0.415 174.246 174.700 -0.065 0.000 0.991 20 T CA -0.443 61.609 62.100 -0.080 0.000 0.966 20 T CB 1.646 70.433 68.868 -0.135 0.000 0.962 20 T HN 0.807 nan 8.240 nan 0.000 0.438 21 E N 2.631 122.726 120.200 -0.176 0.000 2.289 21 E HA 0.189 4.539 4.350 -0.000 0.000 0.278 21 E C -1.221 175.171 176.600 -0.347 0.000 1.032 21 E CA -0.616 55.706 56.400 -0.129 0.000 0.854 21 E CB 0.728 30.365 29.700 -0.105 0.000 1.046 21 E HN 0.570 nan 8.360 nan 0.000 0.409 22 W N 4.368 125.521 121.300 -0.245 0.000 2.361 22 W HA 0.374 5.034 4.660 -0.000 0.000 0.314 22 W C -0.114 176.241 176.519 -0.274 0.000 1.041 22 W CA -0.757 56.351 57.345 -0.394 0.000 1.241 22 W CB 1.324 30.363 29.460 -0.701 0.000 1.279 22 W HN 0.316 nan 8.180 nan 0.000 0.436 23 R N 3.307 123.777 120.500 -0.050 0.000 2.310 23 R HA 0.438 4.778 4.340 -0.000 0.000 0.324 23 R C -1.301 175.014 176.300 0.025 0.000 0.955 23 R CA -0.914 55.218 56.100 0.052 0.000 0.830 23 R CB 1.183 31.478 30.300 -0.008 0.000 1.154 23 R HN 0.251 nan 8.270 nan 0.000 0.458 24 F N 4.377 124.390 119.950 0.105 0.000 2.391 24 F HA 0.347 4.874 4.527 -0.000 0.000 0.359 24 F C -1.744 174.117 175.800 0.101 0.000 1.122 24 F CA -2.632 55.438 58.000 0.116 0.000 1.120 24 F CB 1.058 40.153 39.000 0.158 0.000 1.142 24 F HN 0.272 nan 8.300 nan 0.000 0.483 25 P HA 0.062 nan 4.420 nan 0.000 0.270 25 P C -2.563 174.844 177.300 0.179 0.000 1.227 25 P CA -1.049 62.138 63.100 0.145 0.000 0.788 25 P CB -0.035 31.717 31.700 0.087 0.000 0.926 26 P HA -0.029 nan 4.420 nan 0.000 0.260 26 P C 0.957 178.321 177.300 0.106 0.000 1.172 26 P CA 1.793 64.963 63.100 0.116 0.000 0.760 26 P CB -0.275 31.474 31.700 0.083 0.000 0.773 27 G N 2.169 111.032 108.800 0.105 0.000 2.184 27 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.264 27 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.264 27 G C 0.625 175.596 174.900 0.118 0.000 0.975 27 G CA -0.142 45.012 45.100 0.089 0.000 0.642 27 G HN 0.878 nan 8.290 nan 0.000 0.536 28 G N -0.259 108.650 108.800 0.181 0.000 2.537 28 G HA2 0.673 4.633 3.960 -0.000 0.000 0.273 28 G HA3 0.673 4.633 3.960 -0.000 0.000 0.273 28 G C -0.096 174.973 174.900 0.281 0.000 1.189 28 G CA 0.351 45.569 45.100 0.197 0.000 0.881 28 G HN 1.132 nan 8.290 nan 0.000 0.535 29 E N -1.896 118.410 120.200 0.177 0.000 2.429 29 E HA 0.395 4.745 4.350 -0.000 0.000 0.276 29 E C 0.508 177.128 176.600 0.032 0.000 0.953 29 E CA -0.355 56.157 56.400 0.187 0.000 0.787 29 E CB 1.102 30.882 29.700 0.132 0.000 1.307 29 E HN 0.395 nan 8.360 nan 0.000 0.458 30 T N -1.283 113.291 114.554 0.033 0.000 2.942 30 T HA 0.318 4.668 4.350 -0.000 0.000 0.265 30 T C 1.129 175.824 174.700 -0.007 0.000 1.062 30 T CA 0.556 62.580 62.100 -0.126 0.000 1.139 30 T CB -0.526 68.181 68.868 -0.269 0.000 0.883 30 T HN 1.300 nan 8.240 nan 0.000 0.468 31 G N 0.373 109.229 108.800 0.093 0.000 2.733 31 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 31 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 31 G C -0.527 174.547 174.900 0.290 0.000 1.373 31 G CA -0.479 44.726 45.100 0.174 0.000 0.838 31 G HN 0.554 nan 8.290 nan 0.000 0.588 32 W N 3.935 125.307 121.300 0.120 0.000 2.193 32 W HA 0.487 5.147 4.660 0.000 0.000 0.338 32 W C 0.593 177.220 176.519 0.181 0.000 1.310 32 W CA 1.380 58.792 57.345 0.112 0.000 1.243 32 W CB 0.300 29.790 29.460 0.050 0.000 1.165 32 W HN 0.967 nan 8.180 nan 0.000 0.566 33 H N 2.608 121.586 119.070 -0.153 0.000 3.014 33 H HA 0.453 5.009 4.556 -0.000 0.000 0.337 33 H C -1.715 173.491 175.328 -0.202 0.000 1.320 33 H CA -1.182 54.809 56.048 -0.096 0.000 1.128 33 H CB 1.359 31.019 29.762 -0.171 0.000 1.862 33 H HN 0.532 nan 8.280 nan 0.000 0.536 34 R N 1.322 121.777 120.500 -0.074 0.000 2.494 34 R HA 0.245 4.585 4.340 -0.000 0.000 0.305 34 R C -1.062 175.149 176.300 -0.147 0.000 0.959 34 R CA -0.656 55.378 56.100 -0.110 0.000 0.864 34 R CB 0.994 31.308 30.300 0.025 0.000 1.159 34 R HN 0.663 nan 8.270 nan 0.000 0.446 35 H N 2.223 121.245 119.070 -0.079 0.000 2.800 35 H HA 0.085 4.641 4.556 -0.000 0.000 0.291 35 H C 0.304 175.640 175.328 0.013 0.000 1.076 35 H CA 0.274 56.294 56.048 -0.047 0.000 1.452 35 H CB 1.332 31.033 29.762 -0.102 0.000 1.461 35 H HN 0.691 nan 8.280 nan 0.000 0.488 39 Y N -1.875 118.406 120.300 -0.032 0.000 2.597 39 Y HA 0.786 5.336 4.550 -0.000 0.000 0.340 39 Y C -1.684 174.167 175.900 -0.081 0.000 1.097 39 Y CA -1.096 56.985 58.100 -0.031 0.000 1.037 39 Y CB 0.912 39.364 38.460 -0.012 0.000 1.305 39 Y HN 0.138 nan 8.280 nan 0.000 0.463 40 V N 2.824 122.751 119.914 0.021 0.000 2.495 40 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 40 V C -0.717 175.319 176.094 -0.097 0.000 1.031 40 V CA -0.928 61.300 62.300 -0.119 0.000 0.871 40 V CB 1.586 33.379 31.823 -0.050 0.000 0.988 40 V HN 0.725 nan 8.190 nan 0.000 0.432 41 V N 5.389 125.062 119.914 -0.401 0.000 2.370 41 V HA 0.397 4.517 4.120 -0.000 0.000 0.283 41 V C -0.186 175.720 176.094 -0.314 0.000 1.023 41 V CA -0.529 61.508 62.300 -0.438 0.000 0.857 41 V CB 1.821 33.010 31.823 -1.056 0.000 0.985 41 V HN 0.616 nan 8.190 nan 0.000 0.443 42 V N 8.248 128.139 119.914 -0.039 0.000 2.294 42 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 42 V C -2.087 174.086 176.094 0.133 0.000 1.027 42 V CA -1.667 60.651 62.300 0.031 0.000 0.823 42 V CB 1.164 33.023 31.823 0.060 0.000 1.030 42 V HN 0.720 nan 8.190 nan 0.000 0.457 46 T N 2.342 116.843 114.554 -0.087 0.000 2.771 46 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 46 T C 0.432 175.235 174.700 0.172 0.000 0.954 46 T CA 0.070 62.211 62.100 0.067 0.000 1.045 46 T CB 0.993 69.887 68.868 0.044 0.000 0.917 46 T HN 1.125 nan 8.240 nan 0.000 0.484 47 G N 4.143 113.141 108.800 0.329 0.000 2.325 47 G HA2 0.467 4.427 3.960 -0.000 0.000 0.297 47 G HA3 0.467 4.427 3.960 -0.000 0.000 0.297 47 G C -3.435 171.587 174.900 0.203 0.000 1.448 47 G CA -1.014 44.279 45.100 0.321 0.000 0.838 47 G HN 0.430 nan 8.290 nan 0.000 0.579 48 P HA 0.534 nan 4.420 nan 0.000 0.278 48 P C -0.562 176.558 177.300 -0.301 0.000 1.238 48 P CA -0.257 62.785 63.100 -0.096 0.000 0.794 48 P CB 1.613 33.276 31.700 -0.061 0.000 0.955 49 L N 2.088 123.107 121.223 -0.340 0.000 2.354 49 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 49 L C -0.160 176.563 176.870 -0.245 0.000 1.005 49 L CA -1.293 53.295 54.840 -0.420 0.000 0.819 49 L CB 2.109 43.857 42.059 -0.518 0.000 1.311 49 L HN 0.240 nan 8.230 nan 0.000 0.423 50 L N 3.589 124.687 121.223 -0.208 0.000 2.280 50 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 50 L C -1.041 175.754 176.870 -0.126 0.000 1.023 50 L CA -0.002 54.761 54.840 -0.127 0.000 0.819 50 L CB 1.070 43.080 42.059 -0.082 0.000 1.212 50 L HN 0.365 nan 8.230 nan 0.000 0.420 51 L N 5.248 126.409 121.223 -0.105 0.000 2.280 51 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 51 L C -0.145 176.698 176.870 -0.044 0.000 1.023 51 L CA -0.421 54.356 54.840 -0.104 0.000 0.819 51 L CB 1.277 43.290 42.059 -0.077 0.000 1.212 51 L HN 0.562 nan 8.230 nan 0.000 0.420 52 E N 2.790 122.968 120.200 -0.037 0.000 2.134 52 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 52 E C -0.415 176.233 176.600 0.079 0.000 0.959 52 E CA -0.403 56.039 56.400 0.069 0.000 0.783 52 E CB 1.835 31.627 29.700 0.154 0.000 1.095 52 E HN 0.634 nan 8.360 nan 0.000 0.399 53 T N -0.554 114.093 114.554 0.155 0.000 2.926 53 T HA 0.343 4.693 4.350 -0.000 0.000 0.289 53 T C -2.122 172.799 174.700 0.368 0.000 1.054 53 T CA -2.147 60.074 62.100 0.202 0.000 1.015 53 T CB 1.555 70.474 68.868 0.086 0.000 1.167 53 T HN -0.023 nan 8.240 nan 0.000 0.526 54 P HA -0.059 nan 4.420 nan 0.000 0.217 54 P C 0.847 178.226 177.300 0.131 0.000 1.148 54 P CA 1.135 64.388 63.100 0.256 0.000 0.828 54 P CB 0.067 31.889 31.700 0.204 0.000 0.783 55 E N -1.508 118.757 120.200 0.107 0.000 2.447 55 E HA 0.317 4.667 4.350 -0.000 0.000 0.195 55 E C 1.132 177.764 176.600 0.054 0.000 1.028 55 E CA 0.443 56.881 56.400 0.063 0.000 0.876 55 E CB 0.077 29.803 29.700 0.045 0.000 0.885 55 E HN 0.221 nan 8.360 nan 0.000 0.500 56 G N -1.282 107.561 108.800 0.071 0.000 2.323 56 G HA2 0.328 4.288 3.960 -0.000 0.000 0.291 56 G HA3 0.328 4.288 3.960 -0.000 0.000 0.291 56 G C -1.190 173.744 174.900 0.057 0.000 1.278 56 G CA -0.731 44.401 45.100 0.053 0.000 0.860 56 G HN -0.096 nan 8.290 nan 0.000 0.504 57 S N -0.611 115.109 115.700 0.033 0.000 2.557 57 S HA 0.772 5.242 4.470 -0.000 0.000 0.291 57 S C -0.315 174.284 174.600 -0.002 0.000 1.116 57 S CA -0.189 58.023 58.200 0.021 0.000 0.992 57 S CB 1.523 64.736 63.200 0.023 0.000 1.028 57 S HN 1.777 nan 8.310 nan 0.000 0.484 58 V N 0.459 120.362 119.914 -0.019 0.000 2.876 58 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 58 V C -0.301 175.760 176.094 -0.055 0.000 1.085 58 V CA -0.763 61.516 62.300 -0.035 0.000 0.945 58 V CB 1.626 33.425 31.823 -0.041 0.000 1.017 58 V HN 0.657 nan 8.190 nan 0.000 0.428 59 T N 3.245 117.765 114.554 -0.057 0.000 2.780 59 T HA 0.486 4.836 4.350 -0.000 0.000 0.294 59 T C 0.070 174.718 174.700 -0.088 0.000 0.949 59 T CA 0.211 62.267 62.100 -0.073 0.000 1.074 59 T CB 0.990 69.824 68.868 -0.056 0.000 0.910 59 T HN 1.025 nan 8.240 nan 0.000 0.501 60 S N 3.208 118.838 115.700 -0.117 0.000 2.473 60 S HA 0.338 4.808 4.470 -0.000 0.000 0.307 60 S C -0.737 173.789 174.600 -0.122 0.000 1.094 60 S CA -0.901 57.219 58.200 -0.134 0.000 1.070 60 S CB 0.734 63.829 63.200 -0.176 0.000 1.019 60 S HN 0.495 nan 8.310 nan 0.000 0.480 61 Q N 3.620 123.364 119.800 -0.094 0.000 2.360 61 Q HA 0.406 4.746 4.340 -0.000 0.000 0.254 61 Q C -1.052 174.936 176.000 -0.020 0.000 0.975 61 Q CA -0.419 55.357 55.803 -0.045 0.000 0.912 61 Q CB 1.209 29.929 28.738 -0.029 0.000 1.212 61 Q HN 0.546 nan 8.270 nan 0.000 0.452 62 L N 1.664 122.920 121.223 0.055 0.000 2.334 62 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 62 L C 0.347 177.313 176.870 0.160 0.000 1.036 62 L CA 0.010 54.937 54.840 0.144 0.000 0.807 62 L CB 1.751 43.993 42.059 0.305 0.000 1.231 62 L HN 0.405 nan 8.230 nan 0.000 0.438 63 T N 2.036 116.671 114.554 0.134 0.000 2.824 63 T HA 0.405 4.755 4.350 -0.000 0.000 0.282 63 T C -0.381 174.374 174.700 0.092 0.000 0.993 63 T CA -0.811 61.345 62.100 0.094 0.000 0.967 63 T CB 1.099 70.004 68.868 0.061 0.000 0.960 63 T HN 0.570 nan 8.240 nan 0.000 0.441 64 R N 1.724 122.257 120.500 0.054 0.000 2.537 64 R HA 0.332 4.672 4.340 -0.000 0.000 0.281 64 R C 1.054 177.378 176.300 0.040 0.000 0.988 64 R CA 0.715 56.833 56.100 0.030 0.000 1.077 64 R CB -0.558 29.737 30.300 -0.009 0.000 0.932 64 R HN 0.931 nan 8.270 nan 0.000 0.409 65 G N 1.650 110.478 108.800 0.046 0.000 2.184 65 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 65 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 65 G C -0.069 174.860 174.900 0.047 0.000 0.975 65 G CA 0.112 45.237 45.100 0.041 0.000 0.642 65 G HN 0.536 nan 8.290 nan 0.000 0.536 66 V N 2.267 122.221 119.914 0.067 0.000 2.294 66 V HA 0.545 4.665 4.120 -0.000 0.000 0.272 66 V C 0.585 176.747 176.094 0.114 0.000 1.027 66 V CA -0.110 62.236 62.300 0.077 0.000 0.823 66 V CB 1.217 33.085 31.823 0.076 0.000 1.030 66 V HN 0.376 nan 8.190 nan 0.000 0.457 67 S N 4.992 120.736 115.700 0.073 0.000 2.586 67 S HA 0.747 5.217 4.470 -0.000 0.000 0.274 67 S C -0.577 174.083 174.600 0.099 0.000 1.281 67 S CA -0.427 57.791 58.200 0.029 0.000 1.035 67 S CB 0.867 64.060 63.200 -0.012 0.000 0.962 67 S HN 0.743 nan 8.310 nan 0.000 0.512 68 Y N -1.462 118.798 120.300 -0.067 0.000 2.615 68 Y HA 0.816 5.366 4.550 -0.000 0.000 0.341 68 Y C -0.419 175.384 175.900 -0.163 0.000 1.089 68 Y CA -1.098 56.938 58.100 -0.106 0.000 1.049 68 Y CB 1.142 39.532 38.460 -0.117 0.000 1.296 68 Y HN 0.496 nan 8.280 nan 0.000 0.470 69 T N 2.021 116.563 114.554 -0.020 0.000 2.887 69 T HA 0.717 5.067 4.350 -0.000 0.000 0.288 69 T C -1.194 173.356 174.700 -0.249 0.000 1.021 69 T CA -0.760 61.209 62.100 -0.219 0.000 1.000 69 T CB 0.776 69.549 68.868 -0.159 0.000 1.034 69 T HN 0.688 nan 8.240 nan 0.000 0.467 70 R N 3.170 123.330 120.500 -0.568 0.000 2.744 70 R HA 0.572 4.912 4.340 -0.000 0.000 0.279 70 R C -2.744 173.308 176.300 -0.415 0.000 0.977 70 R CA -2.259 53.531 56.100 -0.517 0.000 0.906 70 R CB 1.803 31.681 30.300 -0.704 0.000 1.197 70 R HN 0.515 nan 8.270 nan 0.000 0.463 71 P HA 0.143 nan 4.420 nan 0.000 0.281 71 P C -0.590 176.735 177.300 0.042 0.000 1.264 71 P CA -0.574 62.489 63.100 -0.061 0.000 0.824 71 P CB 0.831 32.507 31.700 -0.040 0.000 1.092 72 E N 0.139 120.389 120.200 0.082 0.000 2.708 72 E HA 0.092 4.442 4.350 -0.000 0.000 0.260 72 E C 0.868 177.518 176.600 0.082 0.000 0.937 72 E CA 1.298 57.768 56.400 0.117 0.000 0.953 72 E CB -0.666 29.085 29.700 0.086 0.000 0.915 72 E HN 0.805 nan 8.360 nan 0.000 0.487 73 G N 2.603 111.461 108.800 0.098 0.000 2.211 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.201 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.201 73 G C 0.120 175.031 174.900 0.018 0.000 0.997 73 G CA -0.111 45.021 45.100 0.054 0.000 0.652 73 G HN 0.591 nan 8.290 nan 0.000 0.500 74 V N 1.863 121.782 119.914 0.009 0.000 2.644 74 V HA 0.276 4.396 4.120 -0.000 0.000 0.305 74 V C 0.470 176.423 176.094 -0.235 0.000 1.053 74 V CA 0.818 63.038 62.300 -0.133 0.000 1.186 74 V CB 1.044 32.746 31.823 -0.201 0.000 0.895 74 V HN 0.392 nan 8.190 nan 0.000 0.490 75 E N 5.463 125.483 120.200 -0.300 0.000 2.191 75 E HA 0.607 4.957 4.350 -0.000 0.000 0.263 75 E C -0.632 175.522 176.600 -0.743 0.000 0.881 75 E CA -0.486 55.675 56.400 -0.399 0.000 0.757 75 E CB 1.941 31.683 29.700 0.070 0.000 1.147 75 E HN 1.035 nan 8.360 nan 0.000 0.414 76 H N 0.673 118.890 119.070 -1.422 0.000 2.917 76 H HA 0.409 4.965 4.556 -0.000 0.000 0.299 76 H C -1.446 173.063 175.328 -1.365 0.000 1.418 76 H CA -1.201 53.941 56.048 -1.512 0.000 1.138 76 H CB 1.392 30.764 29.762 -0.649 0.000 1.830 76 H HN 0.312 nan 8.280 nan 0.000 0.514 77 N N 0.629 118.944 118.700 -0.641 0.000 2.321 77 N HA 0.400 5.140 4.740 -0.000 0.000 0.299 77 N C -1.749 173.605 175.510 -0.260 0.000 1.048 77 N CA -0.527 52.389 53.050 -0.223 0.000 0.836 77 N CB 2.461 41.025 38.487 0.128 0.000 1.269 77 N HN 0.522 nan 8.380 nan 0.000 0.486 78 V N 4.155 123.970 119.914 -0.164 0.000 2.540 78 V HA 0.563 4.683 4.120 -0.000 0.000 0.302 78 V C -0.141 175.992 176.094 0.065 0.000 1.035 78 V CA -0.629 61.588 62.300 -0.139 0.000 0.873 78 V CB 1.266 33.021 31.823 -0.114 0.000 0.992 78 V HN 0.607 nan 8.190 nan 0.000 0.428 79 I N 3.494 124.041 120.570 -0.037 0.000 2.545 79 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 79 I C -0.438 175.591 176.117 -0.146 0.000 1.040 79 I CA -0.664 60.644 61.300 0.014 0.000 1.068 79 I CB 2.257 40.264 38.000 0.012 0.000 1.251 79 I HN 0.560 nan 8.210 nan 0.000 0.424 80 N N 7.777 126.436 118.700 -0.067 0.000 2.500 80 N HA 0.294 5.034 4.740 -0.000 0.000 0.236 80 N C -1.954 173.541 175.510 -0.026 0.000 1.022 80 N CA -2.263 50.699 53.050 -0.147 0.000 0.935 80 N CB 1.082 39.578 38.487 0.014 0.000 1.147 80 N HN 0.271 nan 8.380 nan 0.000 0.512 81 P HA 0.090 nan 4.420 nan 0.000 0.249 81 P C -0.319 176.990 177.300 0.014 0.000 1.229 81 P CA 0.106 63.198 63.100 -0.014 0.000 0.788 81 P CB 0.399 32.078 31.700 -0.035 0.000 1.072 82 S N 0.370 116.089 115.700 0.032 0.000 2.707 82 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 82 S C 0.836 175.477 174.600 0.068 0.000 1.179 82 S CA -0.427 57.807 58.200 0.057 0.000 0.992 82 S CB 0.604 63.859 63.200 0.091 0.000 1.030 82 S HN -0.006 nan 8.310 nan 0.000 0.554 83 D N 1.296 121.734 120.400 0.063 0.000 2.339 83 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 83 D C 0.510 176.850 176.300 0.066 0.000 1.050 83 D CA 0.435 54.470 54.000 0.058 0.000 0.856 83 D CB 0.122 40.948 40.800 0.044 0.000 0.922 83 D HN 0.619 nan 8.370 nan 0.000 0.518 84 T N -2.983 111.622 114.554 0.085 0.000 2.883 84 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 84 T C -0.190 174.587 174.700 0.128 0.000 1.117 84 T CA -0.983 61.169 62.100 0.087 0.000 1.006 84 T CB 2.627 71.537 68.868 0.070 0.000 1.191 84 T HN -0.140 nan 8.240 nan 0.000 0.508 85 E N 0.270 120.539 120.200 0.115 0.000 2.392 85 E HA 0.331 4.681 4.350 -0.000 0.000 0.264 85 E C -1.479 175.232 176.600 0.185 0.000 1.024 85 E CA -0.499 55.994 56.400 0.155 0.000 0.903 85 E CB 0.393 30.152 29.700 0.099 0.000 0.963 85 E HN 0.519 nan 8.360 nan 0.000 0.432 86 F N 4.526 124.560 119.950 0.140 0.000 2.482 86 F HA 0.449 4.976 4.527 0.000 0.000 0.331 86 F C -1.270 174.651 175.800 0.201 0.000 1.115 86 F CA -0.639 57.430 58.000 0.115 0.000 0.955 86 F CB 1.365 40.360 39.000 -0.008 0.000 1.136 86 F HN 0.182 nan 8.300 nan 0.000 0.452 87 V N 6.834 126.641 119.914 -0.178 0.000 2.709 87 V HA 0.568 4.688 4.120 -0.000 0.000 0.308 87 V C -0.950 175.233 176.094 0.149 0.000 1.062 87 V CA -0.789 61.553 62.300 0.069 0.000 0.901 87 V CB 1.648 33.465 31.823 -0.010 0.000 1.003 87 V HN 0.622 nan 8.190 nan 0.000 0.425 88 F N 2.617 122.766 119.950 0.333 0.000 2.626 88 F HA 0.920 5.447 4.527 -0.000 0.000 0.311 88 F C -1.081 174.884 175.800 0.276 0.000 1.088 88 F CA -1.418 56.751 58.000 0.281 0.000 0.949 88 F CB 1.655 40.870 39.000 0.359 0.000 1.322 88 F HN 0.174 nan 8.300 nan 0.000 0.461 89 V N 1.613 121.821 119.914 0.490 0.000 2.398 89 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 89 V C -0.613 175.752 176.094 0.452 0.000 1.026 89 V CA -0.523 61.993 62.300 0.359 0.000 0.868 89 V CB 1.237 33.171 31.823 0.186 0.000 0.982 89 V HN 0.871 nan 8.190 nan 0.000 0.443 90 E N 4.205 124.703 120.200 0.497 0.000 2.158 90 E HA 0.590 4.940 4.350 -0.000 0.000 0.271 90 E C -1.389 175.389 176.600 0.297 0.000 0.911 90 E CA -0.675 56.002 56.400 0.463 0.000 0.767 90 E CB 1.404 31.500 29.700 0.660 0.000 1.120 90 E HN 0.610 nan 8.360 nan 0.000 0.405 91 I N 4.361 125.070 120.570 0.232 0.000 2.359 91 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 91 I C -0.301 175.929 176.117 0.188 0.000 1.018 91 I CA -0.215 61.184 61.300 0.165 0.000 1.173 91 I CB 1.455 39.518 38.000 0.105 0.000 1.326 91 I HN 0.407 nan 8.210 nan 0.000 0.462 92 E N 6.074 126.382 120.200 0.180 0.000 2.216 92 E HA 0.454 4.803 4.350 -0.000 0.000 0.279 92 E C -0.709 175.967 176.600 0.127 0.000 0.997 92 E CA -0.781 55.731 56.400 0.186 0.000 0.817 92 E CB 1.899 31.703 29.700 0.174 0.000 1.096 92 E HN 0.313 nan 8.360 nan 0.000 0.393 93 I N 3.444 124.086 120.570 0.119 0.000 2.312 93 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 93 I C 0.442 176.603 176.117 0.073 0.000 1.008 93 I CA -0.543 60.806 61.300 0.081 0.000 1.226 93 I CB 0.587 38.626 38.000 0.065 0.000 1.371 93 I HN 0.315 nan 8.210 nan 0.000 0.468 94 K N 4.113 124.548 120.400 0.058 0.000 2.202 94 K HA 0.638 4.958 4.320 -0.000 0.000 0.264 94 K C 0.129 176.755 176.600 0.043 0.000 1.010 94 K CA -0.389 55.928 56.287 0.051 0.000 0.940 94 K CB 1.412 33.937 32.500 0.041 0.000 0.983 94 K HN 0.725 nan 8.250 nan 0.000 0.475 95 A N 0.000 122.844 122.820 0.040 0.000 2.254 95 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 95 A CA 0.000 52.057 52.037 0.033 0.000 0.836 95 A CB 0.000 19.020 19.000 0.034 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486