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 1puc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKSGVPRLLT ASERERLEPF IDQIHYSPRY ADDEYEYRHV MLPKAMLKAI DATA SEQUENCE PTDYFNPETG TLRILQEEEW RGLGITQSLG WEMYEVHVPE PHILLFKREK DATA SEQUENCE D 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 1.715 122.124 120.400 0.014 0.000 2.221 3 K HA 0.789 5.109 4.320 -0.001 0.000 0.258 3 K C -0.500 176.111 176.600 0.018 0.000 0.944 3 K CA -0.696 55.600 56.287 0.015 0.000 0.823 3 K CB 2.067 34.577 32.500 0.015 0.000 1.113 3 K HN 0.842 nan 8.250 nan 0.000 0.431 4 S N 0.044 115.754 115.700 0.016 0.000 2.638 4 S HA 0.605 5.075 4.470 -0.001 0.000 0.302 4 S C 0.244 174.853 174.600 0.015 0.000 1.096 4 S CA -1.078 57.132 58.200 0.017 0.000 0.953 4 S CB 1.597 64.806 63.200 0.015 0.000 1.107 4 S HN 0.658 nan 8.310 nan 0.000 0.503 5 G N 0.175 108.983 108.800 0.013 0.000 2.491 5 G HA2 0.467 4.426 3.960 -0.001 0.000 0.242 5 G HA3 0.467 4.426 3.960 -0.001 0.000 0.242 5 G C -0.533 174.363 174.900 -0.007 0.000 1.266 5 G CA -0.514 44.592 45.100 0.009 0.000 0.844 5 G HN 0.754 nan 8.290 nan 0.000 0.571 6 V N 3.612 123.524 119.914 -0.003 0.000 2.481 6 V HA 0.250 4.370 4.120 -0.001 0.000 0.286 6 V C -1.667 174.409 176.094 -0.030 0.000 1.042 6 V CA -1.243 61.052 62.300 -0.009 0.000 0.928 6 V CB 1.601 33.428 31.823 0.006 0.000 0.986 6 V HN 0.607 nan 8.190 nan 0.000 0.462 7 P HA 0.295 nan 4.420 nan 0.000 0.269 7 P C -0.493 176.792 177.300 -0.026 0.000 1.209 7 P CA -0.126 62.929 63.100 -0.074 0.000 0.776 7 P CB 0.392 32.059 31.700 -0.055 0.000 0.876 8 R N 2.523 123.020 120.500 -0.003 0.000 2.561 8 R HA 0.353 4.693 4.340 -0.001 0.000 0.266 8 R C -1.506 174.890 176.300 0.160 0.000 1.091 8 R CA -0.622 55.526 56.100 0.080 0.000 0.927 8 R CB 1.070 31.439 30.300 0.115 0.000 1.240 8 R HN 0.412 nan 8.270 nan 0.000 0.449 9 L N 4.182 125.472 121.223 0.112 0.000 2.399 9 L HA 0.437 4.777 4.340 -0.001 0.000 0.266 9 L C 0.574 177.503 176.870 0.098 0.000 1.114 9 L CA -0.810 54.097 54.840 0.113 0.000 0.804 9 L CB 0.793 42.883 42.059 0.052 0.000 1.146 9 L HN 0.424 nan 8.230 nan 0.000 0.451 10 L N 1.186 122.447 121.223 0.063 0.000 2.397 10 L HA 0.210 4.549 4.340 -0.001 0.000 0.271 10 L C 0.800 177.672 176.870 0.004 0.000 1.148 10 L CA -0.368 54.470 54.840 -0.003 0.000 0.825 10 L CB 0.949 42.975 42.059 -0.055 0.000 1.117 10 L HN 0.703 nan 8.230 nan 0.000 0.456 11 T N -0.852 113.701 114.554 -0.002 0.000 2.816 11 T HA 0.362 4.712 4.350 -0.001 0.000 0.282 11 T C 1.194 175.894 174.700 -0.000 0.000 0.993 11 T CA -0.183 61.919 62.100 0.004 0.000 0.994 11 T CB 1.463 70.335 68.868 0.006 0.000 1.025 11 T HN 0.633 nan 8.240 nan 0.000 0.529 12 A N 1.329 124.151 122.820 0.003 0.000 1.892 12 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 12 A C 2.648 180.233 177.584 0.002 0.000 1.188 12 A CA 2.533 54.572 52.037 0.003 0.000 0.631 12 A CB -1.640 17.362 19.000 0.004 0.000 0.822 12 A HN 1.164 nan 8.150 nan 0.000 0.447 13 S N -0.101 115.601 115.700 0.003 0.000 2.383 13 S HA -0.190 4.280 4.470 -0.001 0.000 0.227 13 S C 1.692 176.294 174.600 0.004 0.000 1.026 13 S CA 1.389 59.592 58.200 0.004 0.000 0.981 13 S CB -0.518 62.686 63.200 0.005 0.000 0.818 13 S HN 0.688 nan 8.310 nan 0.000 0.472 14 E N 1.038 121.236 120.200 -0.005 0.000 2.077 14 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 14 E C 2.336 178.928 176.600 -0.012 0.000 0.989 14 E CA 1.079 57.469 56.400 -0.017 0.000 0.800 14 E CB -0.143 29.530 29.700 -0.045 0.000 0.746 14 E HN 0.355 nan 8.360 nan 0.000 0.452 15 R N 1.477 121.971 120.500 -0.010 0.000 2.092 15 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 15 R C 1.877 178.188 176.300 0.018 0.000 1.119 15 R CA 1.427 57.528 56.100 0.002 0.000 0.970 15 R CB -0.237 30.065 30.300 0.003 0.000 0.864 15 R HN -0.005 nan 8.270 nan 0.000 0.440 16 E N 0.213 120.421 120.200 0.013 0.000 2.153 16 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 16 E C 1.718 178.330 176.600 0.019 0.000 0.988 16 E CA 1.226 57.633 56.400 0.012 0.000 0.811 16 E CB -0.017 29.686 29.700 0.005 0.000 0.746 16 E HN 0.288 nan 8.360 nan 0.000 0.466 17 R N -0.491 120.031 120.500 0.036 0.000 2.189 17 R HA -0.009 4.331 4.340 -0.001 0.000 0.223 17 R C 1.858 178.242 176.300 0.140 0.000 1.092 17 R CA 0.819 56.960 56.100 0.068 0.000 0.989 17 R CB -0.104 30.240 30.300 0.073 0.000 0.876 17 R HN 0.264 nan 8.270 nan 0.000 0.457 18 L N 0.270 121.574 121.223 0.136 0.000 2.509 18 L HA 0.000 4.340 4.340 -0.001 0.000 0.222 18 L C 1.918 178.885 176.870 0.162 0.000 1.123 18 L CA 0.196 55.184 54.840 0.245 0.000 0.856 18 L CB -0.187 41.966 42.059 0.157 0.000 0.985 18 L HN 0.058 nan 8.230 nan 0.000 0.456 19 E N 1.194 121.415 120.200 0.034 0.000 2.086 19 E HA -0.214 4.135 4.350 -0.001 0.000 0.200 19 E C -0.390 176.137 176.600 -0.121 0.000 1.012 19 E CA 1.733 58.117 56.400 -0.027 0.000 0.812 19 E CB -1.358 28.320 29.700 -0.037 0.000 0.743 19 E HN 0.461 nan 8.360 nan 0.000 0.453 20 P HA -0.096 nan 4.420 nan 0.000 0.228 20 P C 0.974 177.959 177.300 -0.524 0.000 1.151 20 P CA 1.042 63.850 63.100 -0.486 0.000 0.770 20 P CB -0.169 31.105 31.700 -0.710 0.000 0.786 21 F N -0.956 119.002 119.950 0.013 0.000 2.622 21 F HA 0.103 4.629 4.527 -0.000 0.000 0.288 21 F C 2.435 178.247 175.800 0.019 0.000 1.120 21 F CA -0.128 57.880 58.000 0.013 0.000 1.423 21 F CB -0.951 38.055 39.000 0.010 0.000 1.127 21 F HN -0.299 nan 8.300 nan 0.000 0.588 22 I N 1.630 122.302 120.570 0.171 0.000 2.143 22 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 22 I C 2.116 178.301 176.117 0.114 0.000 1.068 22 I CA 1.953 63.331 61.300 0.131 0.000 1.326 22 I CB -1.362 36.698 38.000 0.100 0.000 1.028 22 I HN 0.318 nan 8.210 nan 0.000 0.412 23 D N 0.177 120.627 120.400 0.084 0.000 2.378 23 D HA -0.172 4.468 4.640 -0.001 0.000 0.227 23 D C 1.441 177.793 176.300 0.087 0.000 1.012 23 D CA 0.531 54.579 54.000 0.080 0.000 0.905 23 D CB -0.201 40.628 40.800 0.048 0.000 0.895 23 D HN 0.416 nan 8.370 nan 0.000 0.532 24 Q N 0.269 120.127 119.800 0.096 0.000 2.282 24 Q HA 0.270 4.610 4.340 -0.001 0.000 0.206 24 Q C 0.792 176.835 176.000 0.071 0.000 0.878 24 Q CA -0.260 55.598 55.803 0.091 0.000 0.944 24 Q CB 1.153 29.958 28.738 0.112 0.000 1.100 24 Q HN 0.444 nan 8.270 nan 0.000 0.509 25 I N 1.684 122.283 120.570 0.048 0.000 2.556 25 I HA -0.049 4.121 4.170 -0.001 0.000 0.284 25 I C 0.319 176.354 176.117 -0.136 0.000 1.114 25 I CA -0.055 61.196 61.300 -0.082 0.000 1.418 25 I CB 0.247 38.154 38.000 -0.155 0.000 1.394 25 I HN 0.032 nan 8.210 nan 0.000 0.552 26 H N 6.434 125.323 119.070 -0.301 0.000 2.459 26 H HA 0.420 4.975 4.556 -0.001 0.000 0.332 26 H C -1.616 173.452 175.328 -0.433 0.000 1.094 26 H CA -0.423 55.486 56.048 -0.231 0.000 1.224 26 H CB 0.777 30.477 29.762 -0.104 0.000 1.449 26 H HN 0.341 nan 8.280 nan 0.000 0.484 27 Y N 3.043 122.911 120.300 -0.721 0.000 2.328 27 Y HA 0.243 4.793 4.550 -0.001 0.000 0.337 27 Y C 0.466 175.887 175.900 -0.798 0.000 0.966 27 Y CA -0.762 56.971 58.100 -0.612 0.000 1.136 27 Y CB 1.508 39.737 38.460 -0.384 0.000 1.170 27 Y HN 0.739 nan 8.280 nan 0.000 0.470 28 S N 4.590 119.969 115.700 -0.535 0.000 2.603 28 S HA 0.502 4.972 4.470 -0.001 0.000 0.268 28 S C -2.458 172.023 174.600 -0.198 0.000 1.317 28 S CA -1.293 56.672 58.200 -0.391 0.000 1.012 28 S CB 0.852 63.605 63.200 -0.746 0.000 0.926 28 S HN 0.431 nan 8.310 nan 0.000 0.539 29 P HA 0.220 nan 4.420 nan 0.000 0.272 29 P C -0.755 176.597 177.300 0.085 0.000 1.240 29 P CA -0.461 62.658 63.100 0.033 0.000 0.791 29 P CB 0.442 32.197 31.700 0.092 0.000 0.978 30 R N 0.911 121.464 120.500 0.088 0.000 2.410 30 R HA 0.432 4.771 4.340 -0.001 0.000 0.288 30 R C -0.250 176.178 176.300 0.213 0.000 1.051 30 R CA -0.220 55.931 56.100 0.085 0.000 1.021 30 R CB 0.260 30.657 30.300 0.162 0.000 1.032 30 R HN 0.534 nan 8.270 nan 0.000 0.481 31 Y N -1.092 119.345 120.300 0.229 0.000 2.605 31 Y HA 0.891 5.440 4.550 -0.001 0.000 0.343 31 Y C -0.629 175.461 175.900 0.317 0.000 1.036 31 Y CA -1.480 56.751 58.100 0.218 0.000 1.065 31 Y CB 1.485 40.054 38.460 0.182 0.000 1.288 31 Y HN 0.679 nan 8.280 nan 0.000 0.481 32 A N 0.722 123.790 122.820 0.413 0.000 2.599 32 A HA 0.742 5.062 4.320 -0.001 0.000 0.290 32 A C -1.587 176.199 177.584 0.337 0.000 1.101 32 A CA -0.268 51.997 52.037 0.381 0.000 0.674 32 A CB 1.529 20.641 19.000 0.187 0.000 1.277 32 A HN 0.910 nan 8.150 nan 0.000 0.419 33 D N -1.145 119.459 120.400 0.340 0.000 2.831 33 D HA 0.332 4.972 4.640 -0.001 0.000 0.240 33 D C 0.054 176.443 176.300 0.148 0.000 1.183 33 D CA 0.162 54.307 54.000 0.243 0.000 1.079 33 D CB -0.202 40.768 40.800 0.283 0.000 1.262 33 D HN 0.274 nan 8.370 nan 0.000 0.634 34 D N -0.407 120.064 120.400 0.118 0.000 2.084 34 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 34 D C 1.273 177.570 176.300 -0.004 0.000 0.990 34 D CA 1.658 55.690 54.000 0.053 0.000 0.826 34 D CB 0.121 40.950 40.800 0.049 0.000 0.971 34 D HN 0.761 nan 8.370 nan 0.000 0.453 35 E N -1.302 118.889 120.200 -0.015 0.000 2.562 35 E HA 0.088 4.438 4.350 -0.001 0.000 0.214 35 E C -0.316 175.992 176.600 -0.487 0.000 0.979 35 E CA -0.244 56.018 56.400 -0.229 0.000 1.002 35 E CB 0.352 29.887 29.700 -0.275 0.000 1.048 35 E HN 0.206 nan 8.360 nan 0.000 0.488 36 Y N 1.049 121.269 120.300 -0.133 0.000 2.553 36 Y HA 0.397 4.947 4.550 -0.000 0.000 0.347 36 Y C -0.217 175.432 175.900 -0.418 0.000 1.019 36 Y CA -1.118 56.765 58.100 -0.362 0.000 1.032 36 Y CB 1.975 40.066 38.460 -0.615 0.000 1.284 36 Y HN -0.123 nan 8.280 nan 0.000 0.466 37 E N 1.545 121.550 120.200 -0.325 0.000 2.214 37 E HA 0.443 4.792 4.350 -0.001 0.000 0.274 37 E C -1.622 174.775 176.600 -0.338 0.000 0.977 37 E CA -0.638 55.625 56.400 -0.228 0.000 0.827 37 E CB 1.612 31.182 29.700 -0.217 0.000 1.130 37 E HN 0.486 nan 8.360 nan 0.000 0.394 38 Y N 0.368 120.678 120.300 0.016 0.000 2.609 38 Y HA 0.564 5.114 4.550 -0.001 0.000 0.342 38 Y C -0.156 175.458 175.900 -0.477 0.000 1.058 38 Y CA -1.116 56.923 58.100 -0.102 0.000 1.055 38 Y CB 1.883 40.164 38.460 -0.299 0.000 1.292 38 Y HN 0.521 nan 8.280 nan 0.000 0.476 39 R N -0.202 120.171 120.500 -0.212 0.000 2.753 39 R HA 0.482 4.822 4.340 -0.001 0.000 0.272 39 R C -2.274 173.971 176.300 -0.092 0.000 1.034 39 R CA -0.899 54.999 56.100 -0.337 0.000 0.869 39 R CB 1.261 31.233 30.300 -0.546 0.000 1.264 39 R HN 0.784 nan 8.270 nan 0.000 0.481 40 H N 0.086 119.130 119.070 -0.043 0.000 2.690 40 H HA 0.747 5.303 4.556 -0.000 0.000 0.368 40 H C -1.202 174.038 175.328 -0.147 0.000 1.150 40 H CA -1.172 54.832 56.048 -0.073 0.000 1.174 40 H CB 1.987 31.764 29.762 0.025 0.000 1.684 40 H HN 0.308 nan 8.280 nan 0.000 0.538 41 V N 3.520 123.364 119.914 -0.117 0.000 2.459 41 V HA 0.274 4.394 4.120 -0.001 0.000 0.295 41 V C 0.141 176.159 176.094 -0.126 0.000 1.029 41 V CA -0.640 61.507 62.300 -0.256 0.000 0.874 41 V CB 1.490 33.098 31.823 -0.358 0.000 0.985 41 V HN 0.735 nan 8.190 nan 0.000 0.438 42 M N 6.062 125.606 119.600 -0.093 0.000 2.072 42 M HA 0.516 4.996 4.480 -0.001 0.000 0.331 42 M C -0.886 175.374 176.300 -0.067 0.000 1.004 42 M CA -0.257 55.032 55.300 -0.018 0.000 0.952 42 M CB 1.273 33.925 32.600 0.086 0.000 1.511 42 M HN 0.419 nan 8.290 nan 0.000 0.422 43 L N 5.044 126.222 121.223 -0.074 0.000 2.399 43 L HA 0.511 4.851 4.340 -0.001 0.000 0.266 43 L C -1.786 175.054 176.870 -0.049 0.000 1.114 43 L CA -2.001 52.797 54.840 -0.070 0.000 0.804 43 L CB 0.197 42.210 42.059 -0.078 0.000 1.146 43 L HN 0.390 nan 8.230 nan 0.000 0.451 44 P HA 0.091 nan 4.420 nan 0.000 0.271 44 P C -0.268 176.981 177.300 -0.085 0.000 1.216 44 P CA -0.295 62.793 63.100 -0.021 0.000 0.771 44 P CB 0.905 32.643 31.700 0.063 0.000 0.864 45 K N 2.202 122.566 120.400 -0.060 0.000 2.160 45 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 45 K C 2.007 178.533 176.600 -0.124 0.000 1.047 45 K CA 1.845 58.089 56.287 -0.072 0.000 0.930 45 K CB -0.504 31.971 32.500 -0.042 0.000 0.720 45 K HN 0.503 nan 8.250 nan 0.000 0.450 46 A N 1.381 124.119 122.820 -0.138 0.000 2.019 46 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 46 A C 2.066 179.292 177.584 -0.597 0.000 1.164 46 A CA 1.330 53.250 52.037 -0.195 0.000 0.644 46 A CB -0.460 18.563 19.000 0.039 0.000 0.805 46 A HN 0.338 nan 8.150 nan 0.000 0.449 47 M N -0.464 118.619 119.600 -0.862 0.000 2.213 47 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 47 M C 1.653 177.689 176.300 -0.441 0.000 1.062 47 M CA 1.396 56.038 55.300 -1.098 0.000 1.105 47 M CB -0.293 31.899 32.600 -0.681 0.000 1.385 47 M HN 0.426 nan 8.290 nan 0.000 0.417 48 L N 0.080 121.180 121.223 -0.206 0.000 2.127 48 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 48 L C 2.120 179.018 176.870 0.046 0.000 1.089 48 L CA 1.376 56.240 54.840 0.040 0.000 0.757 48 L CB -0.698 41.426 42.059 0.108 0.000 0.899 48 L HN 0.295 nan 8.230 nan 0.000 0.434 49 K N -0.018 120.336 120.400 -0.076 0.000 2.439 49 K HA -0.025 4.295 4.320 -0.001 0.000 0.197 49 K C 1.876 178.464 176.600 -0.019 0.000 1.041 49 K CA 0.931 57.185 56.287 -0.054 0.000 0.970 49 K CB -0.041 32.425 32.500 -0.057 0.000 0.773 49 K HN 0.283 nan 8.250 nan 0.000 0.479 50 A N 0.794 123.586 122.820 -0.046 0.000 2.220 50 A HA 0.177 4.497 4.320 -0.001 0.000 0.211 50 A C 0.816 178.410 177.584 0.016 0.000 1.176 50 A CA -0.179 51.866 52.037 0.014 0.000 0.834 50 A CB 0.115 19.160 19.000 0.076 0.000 0.868 50 A HN 0.068 nan 8.150 nan 0.000 0.488 51 I N 1.430 122.019 120.570 0.031 0.000 2.575 51 I HA 0.178 4.347 4.170 -0.001 0.000 0.285 51 I C -2.264 173.900 176.117 0.079 0.000 1.085 51 I CA -2.036 59.267 61.300 0.005 0.000 1.403 51 I CB 1.064 39.069 38.000 0.008 0.000 1.409 51 I HN 0.023 nan 8.210 nan 0.000 0.557 52 P HA -0.020 nan 4.420 nan 0.000 0.265 52 P C 0.836 178.273 177.300 0.227 0.000 1.193 52 P CA 0.032 63.147 63.100 0.024 0.000 0.765 52 P CB 0.473 32.109 31.700 -0.106 0.000 0.823 53 T N -1.004 113.685 114.554 0.226 0.000 2.849 53 T HA -0.229 4.120 4.350 -0.001 0.000 0.270 53 T C 1.110 176.017 174.700 0.344 0.000 1.066 53 T CA 1.546 63.823 62.100 0.296 0.000 1.130 53 T CB -0.715 68.226 68.868 0.122 0.000 0.864 53 T HN 0.497 nan 8.240 nan 0.000 0.481 54 D N -0.515 120.048 120.400 0.271 0.000 2.378 54 D HA -0.109 4.531 4.640 -0.001 0.000 0.227 54 D C 1.043 177.506 176.300 0.272 0.000 1.012 54 D CA 0.270 54.414 54.000 0.240 0.000 0.905 54 D CB -0.453 40.459 40.800 0.186 0.000 0.895 54 D HN 0.411 nan 8.370 nan 0.000 0.532 55 Y N -0.290 120.043 120.300 0.056 0.000 2.482 55 Y HA 0.240 4.790 4.550 -0.001 0.000 0.270 55 Y C 0.327 176.094 175.900 -0.221 0.000 1.152 55 Y CA -0.534 57.503 58.100 -0.105 0.000 1.292 55 Y CB -0.001 38.334 38.460 -0.208 0.000 1.070 55 Y HN -0.186 nan 8.280 nan 0.000 0.528 56 F N 0.068 120.096 119.950 0.129 0.000 2.425 56 F HA 0.271 4.798 4.527 -0.001 0.000 0.331 56 F C 0.522 176.343 175.800 0.036 0.000 1.085 56 F CA -1.150 56.889 58.000 0.065 0.000 1.028 56 F CB 0.571 39.602 39.000 0.051 0.000 1.177 56 F HN -0.241 nan 8.300 nan 0.000 0.487 57 N N 3.369 122.198 118.700 0.214 0.000 2.414 57 N HA 0.252 4.991 4.740 -0.001 0.000 0.256 57 N C -2.182 173.406 175.510 0.130 0.000 1.029 57 N CA -2.199 50.928 53.050 0.128 0.000 0.948 57 N CB 1.513 40.048 38.487 0.080 0.000 1.102 57 N HN 0.155 nan 8.380 nan 0.000 0.496 58 P HA -0.013 nan 4.420 nan 0.000 0.221 58 P C 0.483 177.809 177.300 0.044 0.000 1.150 58 P CA 1.090 64.228 63.100 0.062 0.000 0.800 58 P CB 0.489 32.217 31.700 0.047 0.000 0.787 59 E N -0.956 119.272 120.200 0.047 0.000 2.158 59 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 59 E C 1.622 178.245 176.600 0.038 0.000 0.982 59 E CA 1.725 58.147 56.400 0.038 0.000 0.823 59 E CB -0.371 29.352 29.700 0.038 0.000 0.766 59 E HN 0.390 nan 8.360 nan 0.000 0.468 60 T N -3.843 110.741 114.554 0.050 0.000 3.015 60 T HA 0.274 4.624 4.350 -0.001 0.000 0.250 60 T C 1.679 176.408 174.700 0.049 0.000 1.057 60 T CA 0.509 62.636 62.100 0.046 0.000 1.066 60 T CB 0.770 69.667 68.868 0.048 0.000 0.959 60 T HN 0.254 nan 8.240 nan 0.000 0.488 61 G N 1.655 110.498 108.800 0.071 0.000 2.234 61 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.260 61 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.260 61 G C 0.422 175.424 174.900 0.169 0.000 0.987 61 G CA 0.705 45.847 45.100 0.071 0.000 0.625 61 G HN 1.147 nan 8.290 nan 0.000 0.532 62 T N -1.034 113.617 114.554 0.162 0.000 2.884 62 T HA 0.736 5.085 4.350 -0.001 0.000 0.277 62 T C 0.709 175.512 174.700 0.172 0.000 0.976 62 T CA -0.819 61.380 62.100 0.164 0.000 0.956 62 T CB 1.681 70.575 68.868 0.044 0.000 1.113 62 T HN 0.480 nan 8.240 nan 0.000 0.554 63 L N 1.589 122.805 121.223 -0.012 0.000 2.439 63 L HA 0.353 4.692 4.340 -0.001 0.000 0.269 63 L C 1.371 178.187 176.870 -0.091 0.000 1.179 63 L CA -0.901 53.819 54.840 -0.199 0.000 0.828 63 L CB 0.519 42.421 42.059 -0.261 0.000 1.106 63 L HN 0.770 nan 8.230 nan 0.000 0.467 64 R N 2.622 123.063 120.500 -0.098 0.000 2.637 64 R HA 0.337 4.677 4.340 -0.001 0.000 0.269 64 R C -0.377 175.881 176.300 -0.071 0.000 1.089 64 R CA -0.946 55.118 56.100 -0.059 0.000 1.177 64 R CB 0.468 30.731 30.300 -0.061 0.000 1.091 64 R HN 0.312 nan 8.270 nan 0.000 0.540 65 I N 2.862 123.416 120.570 -0.028 0.000 2.664 65 I HA -0.031 4.138 4.170 -0.001 0.000 0.284 65 I C 0.390 176.504 176.117 -0.005 0.000 1.154 65 I CA 0.312 61.613 61.300 0.001 0.000 1.402 65 I CB -0.680 37.346 38.000 0.042 0.000 1.395 65 I HN 0.492 nan 8.210 nan 0.000 0.545 66 L N 7.036 128.281 121.223 0.037 0.000 2.334 66 L HA 0.327 4.667 4.340 -0.001 0.000 0.277 66 L C 0.712 177.696 176.870 0.190 0.000 1.075 66 L CA -0.666 54.209 54.840 0.059 0.000 0.804 66 L CB 0.782 42.914 42.059 0.121 0.000 1.174 66 L HN 0.532 nan 8.230 nan 0.000 0.438 67 Q N 1.028 120.871 119.800 0.072 0.000 2.382 67 Q HA 0.025 4.365 4.340 -0.001 0.000 0.229 67 Q C 0.808 176.762 176.000 -0.078 0.000 1.006 67 Q CA -0.267 55.568 55.803 0.053 0.000 0.916 67 Q CB 1.234 29.961 28.738 -0.018 0.000 1.235 67 Q HN 0.587 nan 8.270 nan 0.000 0.512 68 E N 0.941 121.030 120.200 -0.185 0.000 2.070 68 E HA -0.286 4.064 4.350 -0.001 0.000 0.197 68 E C 1.316 177.413 176.600 -0.838 0.000 1.004 68 E CA 1.325 57.280 56.400 -0.742 0.000 0.805 68 E CB 0.239 29.721 29.700 -0.363 0.000 0.744 68 E HN 0.498 nan 8.360 nan 0.000 0.451 69 E N 0.326 120.292 120.200 -0.390 0.000 2.209 69 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 69 E C 1.889 178.377 176.600 -0.186 0.000 0.993 69 E CA 1.048 57.292 56.400 -0.261 0.000 0.819 69 E CB -0.030 29.590 29.700 -0.133 0.000 0.745 69 E HN 0.474 nan 8.360 nan 0.000 0.477 70 E N -0.017 120.095 120.200 -0.146 0.000 2.046 70 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 70 E C 2.246 178.930 176.600 0.140 0.000 0.982 70 E CA 0.996 57.417 56.400 0.034 0.000 0.800 70 E CB -0.361 29.329 29.700 -0.016 0.000 0.756 70 E HN 0.477 nan 8.360 nan 0.000 0.449 71 W N 1.425 122.773 121.300 0.079 0.000 2.436 71 W HA 0.015 4.674 4.660 -0.001 0.000 0.284 71 W C 1.547 178.112 176.519 0.077 0.000 1.225 71 W CA 0.181 57.572 57.345 0.077 0.000 1.271 71 W CB -0.578 28.911 29.460 0.048 0.000 1.114 71 W HN -0.079 nan 8.180 nan 0.000 0.559 72 R N 0.944 121.366 120.500 -0.129 0.000 2.115 72 R HA -0.034 4.305 4.340 -0.001 0.000 0.230 72 R C 2.798 179.117 176.300 0.031 0.000 1.111 72 R CA 1.467 57.529 56.100 -0.063 0.000 0.976 72 R CB -0.960 29.137 30.300 -0.339 0.000 0.870 72 R HN 0.305 nan 8.270 nan 0.000 0.445 73 G N 0.888 109.694 108.800 0.009 0.000 2.470 73 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.220 73 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.220 73 G C 1.327 176.270 174.900 0.072 0.000 1.121 73 G CA 0.243 45.367 45.100 0.040 0.000 0.766 73 G HN 0.165 nan 8.290 nan 0.000 0.553 74 L N -0.193 121.104 121.223 0.123 0.000 2.554 74 L HA 0.231 4.571 4.340 -0.001 0.000 0.226 74 L C 2.046 178.984 176.870 0.113 0.000 1.137 74 L CA 0.610 55.513 54.840 0.104 0.000 0.863 74 L CB 0.133 42.276 42.059 0.140 0.000 0.985 74 L HN 0.395 nan 8.230 nan 0.000 0.451 75 G N 0.357 109.237 108.800 0.134 0.000 2.179 75 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.220 75 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.220 75 G C 0.200 175.220 174.900 0.199 0.000 0.990 75 G CA -0.526 44.657 45.100 0.139 0.000 0.646 75 G HN 0.210 nan 8.290 nan 0.000 0.517 76 I N 2.498 123.227 120.570 0.265 0.000 2.396 76 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 76 I C 0.199 176.574 176.117 0.430 0.000 1.056 76 I CA 0.232 61.752 61.300 0.366 0.000 1.365 76 I CB 1.139 39.362 38.000 0.372 0.000 1.407 76 I HN 0.006 nan 8.210 nan 0.000 0.509 77 T N 6.770 121.537 114.554 0.356 0.000 2.792 77 T HA 0.518 4.868 4.350 -0.001 0.000 0.280 77 T C -0.393 174.296 174.700 -0.018 0.000 0.990 77 T CA -0.708 61.496 62.100 0.173 0.000 0.960 77 T CB 1.505 70.401 68.868 0.047 0.000 0.939 77 T HN 0.529 nan 8.240 nan 0.000 0.439 78 Q N 0.793 120.669 119.800 0.126 0.000 2.626 78 Q HA 0.585 4.925 4.340 -0.001 0.000 0.300 78 Q C -0.123 176.005 176.000 0.213 0.000 0.988 78 Q CA -1.109 54.704 55.803 0.017 0.000 0.761 78 Q CB 1.882 30.562 28.738 -0.097 0.000 1.494 78 Q HN 0.742 nan 8.270 nan 0.000 0.439 79 S N -0.078 115.801 115.700 0.297 0.000 2.562 79 S HA 0.433 4.903 4.470 -0.001 0.000 0.256 79 S C 0.348 175.176 174.600 0.380 0.000 1.248 79 S CA -0.636 57.744 58.200 0.299 0.000 0.988 79 S CB 0.037 63.396 63.200 0.264 0.000 1.035 79 S HN 0.447 nan 8.310 nan 0.000 0.548 80 L N 0.267 121.605 121.223 0.192 0.000 2.399 80 L HA 0.590 4.929 4.340 -0.001 0.000 0.266 80 L C 1.612 178.460 176.870 -0.037 0.000 1.114 80 L CA 0.099 55.011 54.840 0.119 0.000 0.804 80 L CB 0.449 42.533 42.059 0.040 0.000 1.146 80 L HN 1.104 nan 8.230 nan 0.000 0.451 81 G N 0.221 109.015 108.800 -0.009 0.000 2.279 81 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.223 81 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.223 81 G C -0.233 174.602 174.900 -0.109 0.000 1.015 81 G CA -0.511 44.502 45.100 -0.145 0.000 0.621 81 G HN 0.559 nan 8.290 nan 0.000 0.506 82 W N 2.037 123.423 121.300 0.142 0.000 2.223 82 W HA 0.567 5.226 4.660 -0.001 0.000 0.334 82 W C 0.758 177.403 176.519 0.209 0.000 1.334 82 W CA 0.023 57.436 57.345 0.112 0.000 1.246 82 W CB 0.414 29.881 29.460 0.013 0.000 1.184 82 W HN 0.155 nan 8.180 nan 0.000 0.563 83 E N 2.736 123.157 120.200 0.368 0.000 2.272 83 E HA 0.268 4.618 4.350 -0.001 0.000 0.269 83 E C -0.771 175.965 176.600 0.228 0.000 0.877 83 E CA -1.236 55.350 56.400 0.311 0.000 0.755 83 E CB 2.167 31.998 29.700 0.218 0.000 1.192 83 E HN 0.395 nan 8.360 nan 0.000 0.422 84 M N 3.782 123.479 119.600 0.161 0.000 2.238 84 M HA 0.253 4.733 4.480 -0.001 0.000 0.347 84 M C -1.311 175.086 176.300 0.162 0.000 1.173 84 M CA -0.017 55.309 55.300 0.044 0.000 1.147 84 M CB 0.287 32.875 32.600 -0.019 0.000 1.547 84 M HN 0.599 nan 8.290 nan 0.000 0.455 85 Y N 1.811 122.098 120.300 -0.021 0.000 2.644 85 Y HA 0.729 5.279 4.550 -0.001 0.000 0.338 85 Y C -1.711 174.146 175.900 -0.073 0.000 1.119 85 Y CA -1.213 56.871 58.100 -0.027 0.000 1.060 85 Y CB 1.003 39.452 38.460 -0.019 0.000 1.294 85 Y HN 0.734 nan 8.280 nan 0.000 0.472 86 E N 0.828 120.982 120.200 -0.076 0.000 2.343 86 E HA 0.667 5.016 4.350 -0.001 0.000 0.270 86 E C -1.741 174.657 176.600 -0.338 0.000 0.895 86 E CA -1.306 54.929 56.400 -0.276 0.000 0.767 86 E CB 2.731 32.298 29.700 -0.222 0.000 1.248 86 E HN 0.526 nan 8.360 nan 0.000 0.440 87 V N 2.012 121.754 119.914 -0.287 0.000 2.649 87 V HA 0.133 4.253 4.120 -0.001 0.000 0.292 87 V C -0.240 175.675 176.094 -0.298 0.000 1.055 87 V CA -0.377 61.800 62.300 -0.205 0.000 1.023 87 V CB 0.760 32.523 31.823 -0.101 0.000 0.992 87 V HN 0.621 nan 8.190 nan 0.000 0.480 88 H N 3.048 122.139 119.070 0.035 0.000 2.581 88 H HA 0.395 4.950 4.556 -0.000 0.000 0.308 88 H C -0.424 174.905 175.328 0.001 0.000 1.040 88 H CA -0.433 55.626 56.048 0.019 0.000 1.231 88 H CB 1.606 31.383 29.762 0.024 0.000 1.396 88 H HN 0.370 nan 8.280 nan 0.000 0.467 89 V N 6.794 126.769 119.914 0.101 0.000 2.498 89 V HA 0.121 4.240 4.120 -0.001 0.000 0.279 89 V C -1.346 174.768 176.094 0.032 0.000 1.048 89 V CA -1.178 61.147 62.300 0.041 0.000 0.967 89 V CB 1.164 32.997 31.823 0.016 0.000 0.988 89 V HN 0.687 nan 8.190 nan 0.000 0.473 90 P HA 0.221 nan 4.420 nan 0.000 0.271 90 P C -0.209 177.068 177.300 -0.039 0.000 1.218 90 P CA -0.465 62.614 63.100 -0.035 0.000 0.780 90 P CB 0.778 32.436 31.700 -0.069 0.000 0.901 91 E N 2.709 122.880 120.200 -0.048 0.000 2.438 91 E HA -0.037 4.313 4.350 -0.001 0.000 0.261 91 E C -1.158 175.431 176.600 -0.018 0.000 1.103 91 E CA -1.101 55.305 56.400 0.010 0.000 0.959 91 E CB 0.099 29.866 29.700 0.112 0.000 0.958 91 E HN 0.418 nan 8.360 nan 0.000 0.447 92 P HA -0.222 nan 4.420 nan 0.000 0.220 92 P C 0.739 178.082 177.300 0.071 0.000 1.144 92 P CA 1.533 64.665 63.100 0.053 0.000 0.800 92 P CB -0.039 31.701 31.700 0.067 0.000 0.772 93 H N -1.360 117.715 119.070 0.008 0.000 2.539 93 H HA 0.261 4.817 4.556 0.001 0.000 0.267 93 H C 0.526 175.867 175.328 0.021 0.000 0.982 93 H CA -0.311 55.746 56.048 0.015 0.000 1.146 93 H CB -0.549 29.222 29.762 0.015 0.000 1.382 93 H HN 0.155 nan 8.280 nan 0.000 0.577 94 I N 2.046 122.412 120.570 -0.340 0.000 2.362 94 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 94 I C -0.943 175.100 176.117 -0.123 0.000 0.994 94 I CA -0.972 60.179 61.300 -0.250 0.000 1.158 94 I CB 1.762 39.578 38.000 -0.307 0.000 1.315 94 I HN -0.098 nan 8.210 nan 0.000 0.451 95 L N 7.192 128.379 121.223 -0.061 0.000 2.334 95 L HA 0.562 4.902 4.340 -0.001 0.000 0.276 95 L C -0.411 176.357 176.870 -0.169 0.000 1.014 95 L CA -0.290 54.473 54.840 -0.128 0.000 0.815 95 L CB 1.534 43.552 42.059 -0.069 0.000 1.268 95 L HN 0.385 nan 8.230 nan 0.000 0.428 96 L N 2.697 123.713 121.223 -0.344 0.000 2.317 96 L HA 0.630 4.970 4.340 -0.001 0.000 0.281 96 L C -1.003 175.556 176.870 -0.519 0.000 1.024 96 L CA -0.303 54.383 54.840 -0.256 0.000 0.810 96 L CB 1.209 43.174 42.059 -0.157 0.000 1.240 96 L HN 0.364 nan 8.230 nan 0.000 0.427 97 F N 1.520 121.464 119.950 -0.010 0.000 2.603 97 F HA 0.664 5.191 4.527 -0.001 0.000 0.317 97 F C -0.242 175.554 175.800 -0.006 0.000 1.066 97 F CA -0.760 57.236 58.000 -0.008 0.000 0.941 97 F CB 2.266 41.262 39.000 -0.006 0.000 1.291 97 F HN 0.369 nan 8.300 nan 0.000 0.472 98 K N 0.815 121.328 120.400 0.189 0.000 2.556 98 K HA 0.863 5.183 4.320 -0.001 0.000 0.274 98 K C -1.786 174.867 176.600 0.089 0.000 0.966 98 K CA -1.280 55.069 56.287 0.103 0.000 0.865 98 K CB 3.318 35.849 32.500 0.052 0.000 1.444 98 K HN 0.811 nan 8.250 nan 0.000 0.433 99 R N 0.438 120.973 120.500 0.057 0.000 2.643 99 R HA 0.308 4.648 4.340 -0.001 0.000 0.269 99 R C -1.317 175.000 176.300 0.027 0.000 1.037 99 R CA -1.022 55.103 56.100 0.041 0.000 0.894 99 R CB 1.714 32.035 30.300 0.035 0.000 1.238 99 R HN 0.650 nan 8.270 nan 0.000 0.459 100 E N 2.401 122.614 120.200 0.021 0.000 2.384 100 E HA 0.070 4.420 4.350 -0.001 0.000 0.266 100 E C -0.653 175.955 176.600 0.013 0.000 1.012 100 E CA -0.062 56.347 56.400 0.015 0.000 0.901 100 E CB 0.943 30.651 29.700 0.012 0.000 0.967 100 E HN 0.309 nan 8.360 nan 0.000 0.435 101 K N 2.369 122.776 120.400 0.012 0.000 2.174 101 K HA 0.222 4.542 4.320 -0.001 0.000 0.275 101 K C -0.295 176.310 176.600 0.008 0.000 1.015 101 K CA -0.361 55.932 56.287 0.010 0.000 0.933 101 K CB 0.890 33.396 32.500 0.011 0.000 1.025 101 K HN 0.403 nan 8.250 nan 0.000 0.463 102 D N 0.000 120.404 120.400 0.007 0.000 6.856 102 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 102 D CA 0.000 54.003 54.000 0.006 0.000 0.868 102 D CB 0.000 40.803 40.800 0.005 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683