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 1tzy_1_E DATA FIRST_RESID 14 DATA SEQUENCE AKSRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAIRNDEEL NKLLGKVTIA QGGVLPNIQA DATA SEQUENCE VLLP 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.592 177.584 0.013 0.000 1.274 14 A CA 0.000 52.044 52.037 0.012 0.000 0.836 14 A CB 0.000 19.007 19.000 0.012 0.000 0.831 15 K N 1.441 121.849 120.400 0.014 0.000 2.312 15 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 15 K C 1.143 177.754 176.600 0.017 0.000 1.121 15 K CA 1.323 57.618 56.287 0.014 0.000 0.923 15 K CB 0.227 32.734 32.500 0.011 0.000 1.162 15 K HN 1.006 nan 8.250 nan 0.000 0.478 16 S N 0.694 116.405 115.700 0.019 0.000 2.589 16 S HA 0.087 4.557 4.470 -0.000 0.000 0.265 16 S C 0.887 175.504 174.600 0.030 0.000 1.342 16 S CA -0.427 57.787 58.200 0.023 0.000 1.005 16 S CB 0.843 64.056 63.200 0.022 0.000 0.909 16 S HN 0.306 nan 8.310 nan 0.000 0.555 17 R N 1.066 121.589 120.500 0.038 0.000 2.115 17 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 17 R C 2.429 178.755 176.300 0.043 0.000 1.111 17 R CA 1.299 57.426 56.100 0.045 0.000 0.976 17 R CB -0.949 29.388 30.300 0.061 0.000 0.870 17 R HN 0.656 nan 8.270 nan 0.000 0.445 18 S N 0.878 116.605 115.700 0.045 0.000 2.356 18 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 18 S C 2.084 176.707 174.600 0.039 0.000 1.032 18 S CA 1.369 59.599 58.200 0.049 0.000 1.005 18 S CB -0.166 63.067 63.200 0.054 0.000 0.867 18 S HN 0.271 nan 8.310 nan 0.000 0.449 19 S N 0.659 116.378 115.700 0.031 0.000 2.370 19 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 19 S C 1.984 176.596 174.600 0.020 0.000 1.033 19 S CA 0.895 59.109 58.200 0.024 0.000 1.011 19 S CB -0.210 63.002 63.200 0.020 0.000 0.852 19 S HN 0.344 nan 8.310 nan 0.000 0.457 20 R N 0.341 120.853 120.500 0.021 0.000 2.127 20 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 20 R C 2.023 178.332 176.300 0.014 0.000 1.134 20 R CA 1.259 57.369 56.100 0.018 0.000 0.975 20 R CB -0.296 30.016 30.300 0.021 0.000 0.865 20 R HN 0.399 nan 8.270 nan 0.000 0.447 21 A N -0.754 122.077 122.820 0.018 0.000 2.218 21 A HA 0.194 4.514 4.320 -0.000 0.000 0.209 21 A C 1.178 178.764 177.584 0.004 0.000 1.168 21 A CA 0.793 52.836 52.037 0.009 0.000 0.804 21 A CB 0.208 19.217 19.000 0.015 0.000 0.834 21 A HN 0.442 nan 8.150 nan 0.000 0.482 22 G N -0.916 107.891 108.800 0.012 0.000 2.160 22 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 22 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 22 G C -0.120 174.793 174.900 0.023 0.000 1.022 22 G CA 0.442 45.549 45.100 0.012 0.000 0.741 22 G HN 0.455 nan 8.290 nan 0.000 0.508 23 L N -1.410 119.837 121.223 0.039 0.000 2.333 23 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 23 L C 1.285 178.210 176.870 0.091 0.000 1.010 23 L CA -1.079 53.801 54.840 0.067 0.000 0.818 23 L CB 1.715 43.822 42.059 0.080 0.000 1.306 23 L HN 0.071 nan 8.230 nan 0.000 0.430 24 Q N 0.981 120.865 119.800 0.139 0.000 2.165 24 Q HA 0.204 4.544 4.340 -0.000 0.000 0.197 24 Q C -0.099 176.007 176.000 0.176 0.000 0.952 24 Q CA 0.894 56.785 55.803 0.146 0.000 0.848 24 Q CB 0.142 28.985 28.738 0.175 0.000 0.931 24 Q HN 0.423 nan 8.270 nan 0.000 0.470 25 F N 2.227 122.185 119.950 0.013 0.000 2.506 25 F HA 0.149 4.676 4.527 -0.000 0.000 0.351 25 F C -1.686 174.126 175.800 0.020 0.000 1.136 25 F CA -1.949 56.061 58.000 0.016 0.000 1.298 25 F CB 0.643 39.654 39.000 0.018 0.000 1.145 25 F HN 0.055 nan 8.300 nan 0.000 0.593 26 P HA 0.080 nan 4.420 nan 0.000 0.280 26 P C 0.424 177.779 177.300 0.092 0.000 1.386 26 P CA 0.037 63.171 63.100 0.057 0.000 0.899 26 P CB 1.179 32.877 31.700 -0.002 0.000 1.098 27 V N 4.212 124.182 119.914 0.093 0.000 2.343 27 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 27 V C 2.699 178.862 176.094 0.115 0.000 1.051 27 V CA 2.810 65.168 62.300 0.096 0.000 1.036 27 V CB -1.476 30.395 31.823 0.080 0.000 0.654 27 V HN 0.594 nan 8.190 nan 0.000 0.451 28 G N -0.657 108.202 108.800 0.099 0.000 2.418 28 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 28 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 28 G C 1.763 176.727 174.900 0.107 0.000 1.158 28 G CA 0.461 45.626 45.100 0.107 0.000 0.771 28 G HN 0.251 nan 8.290 nan 0.000 0.545 29 R N 0.205 120.752 120.500 0.079 0.000 2.073 29 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 29 R C 2.765 179.126 176.300 0.101 0.000 1.134 29 R CA 1.114 57.256 56.100 0.070 0.000 0.952 29 R CB -0.967 29.358 30.300 0.042 0.000 0.850 29 R HN 0.304 nan 8.270 nan 0.000 0.433 30 V N 0.601 120.583 119.914 0.113 0.000 2.392 30 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 30 V C 2.450 178.636 176.094 0.152 0.000 1.059 30 V CA 1.947 64.318 62.300 0.119 0.000 1.051 30 V CB -0.812 31.077 31.823 0.109 0.000 0.658 30 V HN 0.387 nan 8.190 nan 0.000 0.455 31 H N 0.674 119.778 119.070 0.057 0.000 2.353 31 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 31 H C 2.425 177.787 175.328 0.058 0.000 1.090 31 H CA 2.363 58.443 56.048 0.053 0.000 1.327 31 H CB -0.015 29.773 29.762 0.044 0.000 1.383 31 H HN 0.328 nan 8.280 nan 0.000 0.508 32 R N 0.546 121.154 120.500 0.179 0.000 2.075 32 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 32 R C 2.685 179.053 176.300 0.113 0.000 1.126 32 R CA 1.283 57.436 56.100 0.087 0.000 0.963 32 R CB -0.836 29.491 30.300 0.046 0.000 0.858 32 R HN 0.346 nan 8.270 nan 0.000 0.435 33 L N 0.188 121.487 121.223 0.127 0.000 2.042 33 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 33 L C 2.403 179.405 176.870 0.220 0.000 1.076 33 L CA 1.373 56.300 54.840 0.144 0.000 0.749 33 L CB -0.564 41.574 42.059 0.130 0.000 0.893 33 L HN 0.229 nan 8.230 nan 0.000 0.432 34 L N -0.630 120.730 121.223 0.229 0.000 2.017 34 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 34 L C 2.853 179.912 176.870 0.316 0.000 1.073 34 L CA 1.390 56.406 54.840 0.293 0.000 0.745 34 L CB -0.448 41.708 42.059 0.162 0.000 0.894 34 L HN 0.196 nan 8.230 nan 0.000 0.432 35 R N 0.389 121.023 120.500 0.224 0.000 2.092 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 35 R C 2.174 178.523 176.300 0.081 0.000 1.119 35 R CA 1.444 57.630 56.100 0.142 0.000 0.970 35 R CB -0.203 30.151 30.300 0.090 0.000 0.864 35 R HN 0.392 nan 8.270 nan 0.000 0.440 36 K N -0.069 120.374 120.400 0.073 0.000 2.426 36 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 36 K C 1.439 178.013 176.600 -0.044 0.000 1.028 36 K CA 1.055 57.352 56.287 0.017 0.000 1.047 36 K CB 0.449 32.961 32.500 0.020 0.000 0.821 36 K HN 0.114 nan 8.250 nan 0.000 0.513 37 G N 1.267 110.023 108.800 -0.072 0.000 2.985 37 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 37 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 37 G C -0.527 173.955 174.900 -0.698 0.000 1.165 37 G CA -0.127 44.735 45.100 -0.397 0.000 0.776 37 G HN 0.612 nan 8.290 nan 0.000 0.541 38 N N -1.815 116.668 118.700 -0.361 0.000 2.780 38 N HA -0.220 4.520 4.740 -0.000 0.000 0.247 38 N C 0.171 175.496 175.510 -0.308 0.000 1.076 38 N CA 0.619 53.501 53.050 -0.280 0.000 0.688 38 N CB -1.669 36.667 38.487 -0.252 0.000 0.957 38 N HN 0.568 nan 8.380 nan 0.000 0.551 39 Y N -0.866 119.444 120.300 0.017 0.000 2.539 39 Y HA 0.588 5.138 4.550 -0.000 0.000 0.284 39 Y C 1.292 177.199 175.900 0.011 0.000 1.134 39 Y CA 0.310 58.419 58.100 0.013 0.000 1.251 39 Y CB 0.652 39.122 38.460 0.016 0.000 1.260 39 Y HN 0.364 nan 8.280 nan 0.000 0.528 40 A N -0.474 122.444 122.820 0.164 0.000 2.581 40 A HA 0.298 4.618 4.320 -0.000 0.000 0.290 40 A C 0.317 177.940 177.584 0.065 0.000 1.119 40 A CA -0.470 51.621 52.037 0.091 0.000 0.670 40 A CB 0.852 19.901 19.000 0.082 0.000 1.280 40 A HN 0.135 nan 8.150 nan 0.000 0.425 41 E N -0.306 119.920 120.200 0.045 0.000 2.085 41 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 41 E C 0.830 177.458 176.600 0.046 0.000 0.994 41 E CA 1.274 57.695 56.400 0.035 0.000 0.801 41 E CB 0.116 29.831 29.700 0.025 0.000 0.743 41 E HN 0.446 nan 8.360 nan 0.000 0.453 42 R N -0.757 119.776 120.500 0.054 0.000 2.837 42 R HA 0.450 4.790 4.340 -0.000 0.000 0.271 42 R C -1.779 174.573 176.300 0.087 0.000 0.993 42 R CA -0.642 55.499 56.100 0.068 0.000 0.931 42 R CB 2.162 32.493 30.300 0.053 0.000 1.206 42 R HN -0.095 nan 8.270 nan 0.000 0.474 43 V N 2.374 122.366 119.914 0.130 0.000 2.482 43 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 43 V C 0.517 176.686 176.094 0.126 0.000 1.026 43 V CA -0.760 61.614 62.300 0.124 0.000 0.856 43 V CB 1.467 33.401 31.823 0.185 0.000 1.001 43 V HN 0.968 nan 8.190 nan 0.000 0.424 44 G N 2.665 111.480 108.800 0.025 0.000 2.606 44 G HA2 0.454 4.414 3.960 -0.000 0.000 0.252 44 G HA3 0.454 4.414 3.960 -0.000 0.000 0.252 44 G C 1.039 175.901 174.900 -0.064 0.000 1.206 44 G CA 0.197 45.307 45.100 0.017 0.000 0.861 44 G HN 1.011 nan 8.290 nan 0.000 0.561 45 A N 0.234 123.057 122.820 0.005 0.000 2.015 45 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 45 A C 2.470 180.015 177.584 -0.065 0.000 1.163 45 A CA 2.005 54.041 52.037 -0.001 0.000 0.646 45 A CB -0.562 18.481 19.000 0.071 0.000 0.806 45 A HN 0.954 nan 8.150 nan 0.000 0.448 46 G N -0.646 108.130 108.800 -0.039 0.000 2.430 46 G HA2 0.130 4.090 3.960 -0.000 0.000 0.216 46 G HA3 0.130 4.090 3.960 -0.000 0.000 0.216 46 G C 1.666 176.558 174.900 -0.014 0.000 1.146 46 G CA 1.122 46.217 45.100 -0.008 0.000 0.793 46 G HN 0.683 nan 8.290 nan 0.000 0.537 47 A N 2.101 124.871 122.820 -0.082 0.000 1.859 47 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 47 A C 0.990 178.534 177.584 -0.067 0.000 1.198 47 A CA 2.167 54.148 52.037 -0.093 0.000 0.629 47 A CB -1.291 17.628 19.000 -0.135 0.000 0.830 47 A HN 0.410 nan 8.150 nan 0.000 0.446 48 P HA -0.059 nan 4.420 nan 0.000 0.220 48 P C 1.557 178.861 177.300 0.006 0.000 1.148 48 P CA 1.291 64.344 63.100 -0.079 0.000 0.803 48 P CB -0.179 31.429 31.700 -0.154 0.000 0.782 49 V N -0.813 119.107 119.914 0.010 0.000 2.307 49 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 49 V C 2.602 178.734 176.094 0.063 0.000 1.045 49 V CA 1.663 63.986 62.300 0.038 0.000 1.024 49 V CB -1.438 30.403 31.823 0.030 0.000 0.651 49 V HN -0.009 nan 8.190 nan 0.000 0.449 50 Y N -0.047 120.227 120.300 -0.042 0.000 2.145 50 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 50 Y C 2.359 178.234 175.900 -0.042 0.000 1.145 50 Y CA 1.866 59.940 58.100 -0.043 0.000 1.148 50 Y CB -0.006 38.424 38.460 -0.050 0.000 0.981 50 Y HN 0.231 nan 8.280 nan 0.000 0.507 51 L N 0.540 121.886 121.223 0.206 0.000 2.017 51 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 51 L C 2.414 179.321 176.870 0.062 0.000 1.073 51 L CA 2.149 57.056 54.840 0.112 0.000 0.745 51 L CB -1.295 40.788 42.059 0.039 0.000 0.894 51 L HN 0.223 nan 8.230 nan 0.000 0.432 52 A N -0.367 122.493 122.820 0.066 0.000 1.908 52 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 52 A C 2.446 180.014 177.584 -0.026 0.000 1.181 52 A CA 2.002 54.084 52.037 0.076 0.000 0.627 52 A CB -1.213 17.866 19.000 0.131 0.000 0.818 52 A HN 0.615 nan 8.150 nan 0.000 0.445 53 A N -0.816 121.979 122.820 -0.040 0.000 1.930 53 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 53 A C 2.203 179.725 177.584 -0.103 0.000 1.175 53 A CA 1.630 53.609 52.037 -0.097 0.000 0.627 53 A CB -0.708 18.200 19.000 -0.153 0.000 0.815 53 A HN 0.365 nan 8.150 nan 0.000 0.443 54 V N 0.148 120.025 119.914 -0.062 0.000 2.379 54 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 54 V C 2.540 178.601 176.094 -0.055 0.000 1.044 54 V CA 1.763 64.067 62.300 0.006 0.000 1.036 54 V CB -0.732 31.135 31.823 0.074 0.000 0.664 54 V HN 0.565 nan 8.190 nan 0.000 0.453 55 L N -0.065 121.062 121.223 -0.160 0.000 2.046 55 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 55 L C 2.584 179.034 176.870 -0.700 0.000 1.077 55 L CA 2.154 56.805 54.840 -0.315 0.000 0.747 55 L CB -0.613 41.322 42.059 -0.207 0.000 0.896 55 L HN 0.423 nan 8.230 nan 0.000 0.432 56 E N -0.283 119.375 120.200 -0.904 0.000 2.077 56 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 56 E C 2.204 178.586 176.600 -0.364 0.000 0.989 56 E CA 1.442 57.292 56.400 -0.916 0.000 0.800 56 E CB -0.183 29.228 29.700 -0.481 0.000 0.746 56 E HN 0.486 nan 8.360 nan 0.000 0.452 57 Y N 0.813 120.944 120.300 -0.281 0.000 2.220 57 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 57 Y C 1.761 177.581 175.900 -0.133 0.000 1.129 57 Y CA 1.387 59.389 58.100 -0.164 0.000 1.161 57 Y CB -0.205 38.174 38.460 -0.134 0.000 0.997 57 Y HN 0.016 nan 8.280 nan 0.000 0.522 58 L N -0.577 120.363 121.223 -0.472 0.000 2.141 58 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 58 L C 2.333 179.010 176.870 -0.321 0.000 1.094 58 L CA 1.628 56.194 54.840 -0.457 0.000 0.763 58 L CB -0.792 41.153 42.059 -0.190 0.000 0.908 58 L HN 0.212 nan 8.230 nan 0.000 0.437 59 T N -0.064 114.331 114.554 -0.264 0.000 2.746 59 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 59 T C 2.025 176.646 174.700 -0.132 0.000 1.039 59 T CA 1.356 63.371 62.100 -0.142 0.000 1.142 59 T CB -0.184 68.636 68.868 -0.081 0.000 0.866 59 T HN 0.447 nan 8.240 nan 0.000 0.444 60 A N 1.619 124.328 122.820 -0.184 0.000 1.902 60 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 60 A C 2.308 179.785 177.584 -0.177 0.000 1.181 60 A CA 1.323 53.276 52.037 -0.140 0.000 0.623 60 A CB -0.430 18.505 19.000 -0.108 0.000 0.818 60 A HN 0.360 nan 8.150 nan 0.000 0.443 61 E N -0.421 119.586 120.200 -0.320 0.000 2.038 61 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 61 E C 2.000 178.513 176.600 -0.144 0.000 1.000 61 E CA 1.510 57.755 56.400 -0.260 0.000 0.803 61 E CB -0.424 29.049 29.700 -0.378 0.000 0.750 61 E HN 0.741 nan 8.360 nan 0.000 0.448 62 I N 0.709 121.200 120.570 -0.132 0.000 2.315 62 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 62 I C 2.288 178.381 176.117 -0.041 0.000 1.117 62 I CA 0.827 62.085 61.300 -0.070 0.000 1.404 62 I CB 0.026 37.994 38.000 -0.053 0.000 1.071 62 I HN 0.044 nan 8.210 nan 0.000 0.419 63 L N 0.603 121.801 121.223 -0.041 0.000 2.046 63 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 63 L C 2.554 179.410 176.870 -0.023 0.000 1.077 63 L CA 1.598 56.427 54.840 -0.018 0.000 0.747 63 L CB -0.787 41.268 42.059 -0.006 0.000 0.896 63 L HN 0.333 nan 8.230 nan 0.000 0.432 64 E N 1.110 121.289 120.200 -0.036 0.000 2.038 64 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 64 E C 2.104 178.686 176.600 -0.029 0.000 1.000 64 E CA 1.700 58.082 56.400 -0.031 0.000 0.803 64 E CB -0.371 29.308 29.700 -0.035 0.000 0.750 64 E HN 0.408 nan 8.360 nan 0.000 0.448 65 L N -0.230 120.975 121.223 -0.030 0.000 2.156 65 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 65 L C 2.550 179.411 176.870 -0.015 0.000 1.095 65 L CA 0.911 55.738 54.840 -0.022 0.000 0.770 65 L CB -0.506 41.541 42.059 -0.021 0.000 0.914 65 L HN 0.253 nan 8.230 nan 0.000 0.439 66 A N 0.344 123.160 122.820 -0.007 0.000 1.897 66 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 66 A C 2.410 179.973 177.584 -0.034 0.000 1.181 66 A CA 1.402 53.449 52.037 0.015 0.000 0.620 66 A CB -1.119 17.907 19.000 0.043 0.000 0.821 66 A HN 0.398 nan 8.150 nan 0.000 0.443 67 G N 0.120 108.897 108.800 -0.039 0.000 2.418 67 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 67 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 67 G C 1.405 176.253 174.900 -0.088 0.000 1.158 67 G CA 1.117 46.178 45.100 -0.065 0.000 0.771 67 G HN 0.711 nan 8.290 nan 0.000 0.545 68 N N 0.879 119.542 118.700 -0.062 0.000 2.069 68 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 68 N C 2.575 178.036 175.510 -0.081 0.000 1.031 68 N CA 0.955 53.970 53.050 -0.058 0.000 0.852 68 N CB -0.184 38.282 38.487 -0.035 0.000 1.018 68 N HN 0.364 nan 8.380 nan 0.000 0.423 69 A N 1.229 123.998 122.820 -0.085 0.000 1.933 69 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 69 A C 2.351 179.767 177.584 -0.281 0.000 1.175 69 A CA 1.592 53.571 52.037 -0.098 0.000 0.628 69 A CB -0.800 18.200 19.000 -0.000 0.000 0.814 69 A HN 0.357 nan 8.150 nan 0.000 0.444 70 A N 0.259 122.768 122.820 -0.517 0.000 1.865 70 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 70 A C 2.245 179.649 177.584 -0.300 0.000 1.191 70 A CA 1.622 53.201 52.037 -0.762 0.000 0.623 70 A CB -0.589 18.051 19.000 -0.599 0.000 0.826 70 A HN 0.548 nan 8.150 nan 0.000 0.444 71 R N -0.308 120.085 120.500 -0.179 0.000 2.096 71 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 71 R C 1.562 177.819 176.300 -0.072 0.000 1.139 71 R CA 1.563 57.605 56.100 -0.097 0.000 0.952 71 R CB -0.803 29.457 30.300 -0.067 0.000 0.854 71 R HN 0.476 nan 8.270 nan 0.000 0.436 72 D N 0.495 120.853 120.400 -0.070 0.000 2.271 72 D HA -0.111 4.529 4.640 -0.000 0.000 0.207 72 D C 0.884 177.169 176.300 -0.025 0.000 0.983 72 D CA 1.033 55.010 54.000 -0.039 0.000 0.878 72 D CB -0.200 40.583 40.800 -0.028 0.000 0.920 72 D HN 0.213 nan 8.370 nan 0.000 0.479 73 N N 0.298 118.978 118.700 -0.033 0.000 2.238 73 N HA -0.005 4.735 4.740 -0.000 0.000 0.222 73 N C 0.155 175.665 175.510 0.001 0.000 1.133 73 N CA -0.057 52.995 53.050 0.003 0.000 0.854 73 N CB 0.731 39.250 38.487 0.053 0.000 1.041 73 N HN 0.111 nan 8.380 nan 0.000 0.510 74 K N 0.807 121.196 120.400 -0.020 0.000 3.129 74 K HA -0.155 4.165 4.320 -0.000 0.000 0.273 74 K C -0.807 175.786 176.600 -0.011 0.000 1.123 74 K CA 0.834 57.112 56.287 -0.015 0.000 0.800 74 K CB -0.639 31.859 32.500 -0.003 0.000 1.238 74 K HN 0.175 nan 8.250 nan 0.000 0.492 75 K N -0.217 120.164 120.400 -0.031 0.000 2.156 75 K HA 0.283 4.603 4.320 -0.000 0.000 0.250 75 K C 1.149 177.726 176.600 -0.038 0.000 0.955 75 K CA -0.089 56.191 56.287 -0.012 0.000 0.855 75 K CB 1.611 34.138 32.500 0.044 0.000 1.101 75 K HN 0.209 nan 8.250 nan 0.000 0.434 76 T N -2.070 112.479 114.554 -0.008 0.000 3.084 76 T HA 0.204 4.554 4.350 -0.000 0.000 0.270 76 T C 0.433 175.135 174.700 0.003 0.000 1.008 76 T CA -0.298 61.795 62.100 -0.012 0.000 0.900 76 T CB 0.264 69.130 68.868 -0.004 0.000 1.084 76 T HN 0.448 nan 8.240 nan 0.000 0.538 77 R N 0.920 121.437 120.500 0.028 0.000 2.502 77 R HA 0.610 4.950 4.340 -0.000 0.000 0.300 77 R C -1.151 175.226 176.300 0.128 0.000 0.984 77 R CA -0.881 55.253 56.100 0.056 0.000 0.882 77 R CB 1.068 31.401 30.300 0.056 0.000 1.180 77 R HN 0.276 nan 8.270 nan 0.000 0.444 78 I N 6.809 127.453 120.570 0.123 0.000 2.533 78 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 78 I C 0.651 176.889 176.117 0.201 0.000 1.109 78 I CA 0.159 61.605 61.300 0.244 0.000 1.412 78 I CB 0.500 38.572 38.000 0.119 0.000 1.396 78 I HN 0.536 nan 8.210 nan 0.000 0.543 79 I N 4.345 125.029 120.570 0.191 0.000 3.133 79 I HA 0.504 4.674 4.170 -0.000 0.000 0.311 79 I C -2.187 173.871 176.117 -0.098 0.000 1.072 79 I CA -2.382 58.891 61.300 -0.045 0.000 1.015 79 I CB 1.183 39.093 38.000 -0.151 0.000 1.233 79 I HN 0.230 nan 8.210 nan 0.000 0.473 80 P HA -0.185 nan 4.420 nan 0.000 0.216 80 P C 1.428 178.674 177.300 -0.090 0.000 1.150 80 P CA 1.378 64.442 63.100 -0.061 0.000 0.843 80 P CB -0.052 31.618 31.700 -0.049 0.000 0.787 81 R N -0.395 119.997 120.500 -0.180 0.000 2.113 81 R HA -0.220 4.120 4.340 -0.000 0.000 0.244 81 R C 2.176 178.411 176.300 -0.107 0.000 1.142 81 R CA 1.927 57.914 56.100 -0.188 0.000 0.953 81 R CB -1.465 28.669 30.300 -0.277 0.000 0.860 81 R HN 0.329 nan 8.270 nan 0.000 0.438 82 H N -0.273 118.796 119.070 -0.002 0.000 2.462 82 H HA 0.028 4.584 4.556 -0.000 0.000 0.292 82 H C 2.037 177.362 175.328 -0.005 0.000 1.049 82 H CA 1.421 57.467 56.048 -0.003 0.000 1.334 82 H CB -0.165 29.595 29.762 -0.003 0.000 1.404 82 H HN 0.233 nan 8.280 nan 0.000 0.544 83 L N 0.386 121.668 121.223 0.098 0.000 2.056 83 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 83 L C 2.731 179.619 176.870 0.029 0.000 1.078 83 L CA 1.191 56.061 54.840 0.050 0.000 0.749 83 L CB -0.315 41.761 42.059 0.028 0.000 0.901 83 L HN 0.182 nan 8.230 nan 0.000 0.433 84 Q N 0.713 120.523 119.800 0.017 0.000 2.050 84 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 84 Q C 2.161 178.172 176.000 0.019 0.000 0.980 84 Q CA 1.782 57.591 55.803 0.010 0.000 0.840 84 Q CB -0.342 28.395 28.738 -0.003 0.000 0.898 84 Q HN 0.440 nan 8.270 nan 0.000 0.424 85 L N -0.171 121.073 121.223 0.035 0.000 2.042 85 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 85 L C 2.479 179.368 176.870 0.030 0.000 1.076 85 L CA 1.134 55.998 54.840 0.039 0.000 0.749 85 L CB -0.894 41.205 42.059 0.067 0.000 0.893 85 L HN 0.344 nan 8.230 nan 0.000 0.432 86 A N 0.366 123.207 122.820 0.034 0.000 1.877 86 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 86 A C 2.216 179.804 177.584 0.007 0.000 1.186 86 A CA 1.628 53.675 52.037 0.017 0.000 0.620 86 A CB -0.646 18.362 19.000 0.015 0.000 0.822 86 A HN 0.348 nan 8.150 nan 0.000 0.443 87 I N -1.294 119.280 120.570 0.007 0.000 2.252 87 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 87 I C 2.570 178.689 176.117 0.003 0.000 1.102 87 I CA 1.140 62.441 61.300 0.001 0.000 1.385 87 I CB -0.156 37.844 38.000 0.001 0.000 1.064 87 I HN 0.113 nan 8.210 nan 0.000 0.414 88 R N 0.636 121.140 120.500 0.006 0.000 2.153 88 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 88 R C 1.552 177.856 176.300 0.006 0.000 1.072 88 R CA 0.907 57.010 56.100 0.006 0.000 0.990 88 R CB -0.924 29.380 30.300 0.007 0.000 0.889 88 R HN 0.421 nan 8.270 nan 0.000 0.452 89 N N -0.042 118.662 118.700 0.007 0.000 2.398 89 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 89 N C -0.598 174.914 175.510 0.004 0.000 1.122 89 N CA 0.112 53.165 53.050 0.006 0.000 0.866 89 N CB 0.279 38.771 38.487 0.008 0.000 0.970 89 N HN 0.077 nan 8.380 nan 0.000 0.462 90 D N 0.069 120.471 120.400 0.003 0.000 2.303 90 D HA 0.109 4.749 4.640 -0.000 0.000 0.236 90 D C 0.561 176.863 176.300 0.004 0.000 1.068 90 D CA -0.305 53.696 54.000 0.002 0.000 0.830 90 D CB 1.206 42.005 40.800 -0.002 0.000 1.109 90 D HN -0.059 nan 8.370 nan 0.000 0.496 91 E N 1.969 122.172 120.200 0.005 0.000 2.085 91 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 91 E C 1.087 177.691 176.600 0.008 0.000 0.994 91 E CA 1.055 57.459 56.400 0.006 0.000 0.801 91 E CB 0.362 30.066 29.700 0.007 0.000 0.743 91 E HN 0.535 nan 8.360 nan 0.000 0.453 92 E N 0.313 120.519 120.200 0.010 0.000 2.046 92 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 92 E C 2.330 178.935 176.600 0.009 0.000 0.982 92 E CA 0.666 57.074 56.400 0.013 0.000 0.800 92 E CB -0.242 29.472 29.700 0.022 0.000 0.756 92 E HN 0.335 nan 8.360 nan 0.000 0.449 93 L N 1.520 122.744 121.223 0.002 0.000 2.141 93 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 93 L C 2.463 179.333 176.870 -0.001 0.000 1.094 93 L CA 0.845 55.682 54.840 -0.005 0.000 0.763 93 L CB -0.487 41.562 42.059 -0.016 0.000 0.908 93 L HN 0.192 nan 8.230 nan 0.000 0.437 94 N N 0.465 119.166 118.700 0.002 0.000 2.166 94 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 94 N C 1.786 177.299 175.510 0.004 0.000 1.019 94 N CA 1.205 54.257 53.050 0.003 0.000 0.856 94 N CB 0.175 38.664 38.487 0.004 0.000 0.993 94 N HN 0.373 nan 8.380 nan 0.000 0.426 95 K N 0.483 120.886 120.400 0.006 0.000 2.025 95 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 95 K C 2.085 178.689 176.600 0.007 0.000 1.049 95 K CA 0.680 56.971 56.287 0.007 0.000 0.933 95 K CB -0.250 32.255 32.500 0.008 0.000 0.714 95 K HN 0.080 nan 8.250 nan 0.000 0.438 96 L N 1.272 122.499 121.223 0.008 0.000 2.012 96 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 96 L C 1.265 178.139 176.870 0.006 0.000 1.073 96 L CA 1.793 56.638 54.840 0.008 0.000 0.748 96 L CB -0.182 41.881 42.059 0.007 0.000 0.891 96 L HN 0.110 nan 8.230 nan 0.000 0.431 97 L N -0.412 120.813 121.223 0.004 0.000 2.978 97 L HA 0.272 4.612 4.340 -0.000 0.000 0.239 97 L C 1.823 178.696 176.870 0.005 0.000 1.293 97 L CA 0.217 55.059 54.840 0.004 0.000 1.085 97 L CB -0.549 41.511 42.059 0.002 0.000 1.432 97 L HN 0.283 nan 8.230 nan 0.000 0.512 98 G N 0.145 108.949 108.800 0.005 0.000 2.443 98 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 98 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 98 G C 1.394 176.297 174.900 0.005 0.000 1.131 98 G CA 0.310 45.413 45.100 0.005 0.000 0.775 98 G HN 0.181 nan 8.290 nan 0.000 0.547 99 K N 0.525 120.928 120.400 0.006 0.000 2.498 99 K HA 0.308 4.628 4.320 -0.000 0.000 0.207 99 K C -0.277 176.327 176.600 0.007 0.000 1.033 99 K CA -0.182 56.109 56.287 0.006 0.000 1.138 99 K CB 1.227 33.731 32.500 0.007 0.000 0.860 99 K HN 0.146 nan 8.250 nan 0.000 0.490 100 V N 1.618 121.536 119.914 0.006 0.000 2.472 100 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 100 V C 0.151 176.248 176.094 0.004 0.000 1.037 100 V CA -0.421 61.883 62.300 0.006 0.000 0.908 100 V CB 1.760 33.587 31.823 0.006 0.000 0.985 100 V HN 0.100 nan 8.190 nan 0.000 0.454 101 T N 6.061 120.617 114.554 0.004 0.000 2.771 101 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 101 T C -0.219 174.482 174.700 0.001 0.000 0.982 101 T CA -0.255 61.846 62.100 0.002 0.000 0.978 101 T CB 0.675 69.544 68.868 0.002 0.000 0.930 101 T HN 0.295 nan 8.240 nan 0.000 0.447 102 I N 3.203 123.772 120.570 -0.001 0.000 2.297 102 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 102 I C 0.980 177.093 176.117 -0.006 0.000 1.033 102 I CA -0.929 60.370 61.300 -0.003 0.000 1.253 102 I CB 0.430 38.427 38.000 -0.004 0.000 1.396 102 I HN 0.682 nan 8.210 nan 0.000 0.476 103 A N 6.887 129.704 122.820 -0.006 0.000 2.546 103 A HA 0.066 4.386 4.320 -0.000 0.000 0.243 103 A C 0.978 178.553 177.584 -0.015 0.000 1.063 103 A CA 0.197 52.229 52.037 -0.009 0.000 0.757 103 A CB 0.068 19.065 19.000 -0.006 0.000 0.991 103 A HN 0.805 nan 8.150 nan 0.000 0.503 104 Q N 0.288 120.077 119.800 -0.018 0.000 2.494 104 Q HA -0.197 4.142 4.340 -0.000 0.000 0.272 104 Q C 0.980 176.958 176.000 -0.036 0.000 1.145 104 Q CA 1.340 57.127 55.803 -0.027 0.000 0.943 104 Q CB -2.042 26.678 28.738 -0.031 0.000 1.338 104 Q HN 1.266 nan 8.270 nan 0.000 0.492 105 G N -0.838 107.945 108.800 -0.028 0.000 2.719 105 G HA2 0.367 4.327 3.960 -0.000 0.000 0.211 105 G HA3 0.367 4.327 3.960 -0.000 0.000 0.211 105 G C 0.898 175.782 174.900 -0.027 0.000 1.140 105 G CA 1.025 46.107 45.100 -0.030 0.000 0.790 105 G HN 0.892 nan 8.290 nan 0.000 0.529 106 G N -0.747 108.041 108.800 -0.021 0.000 2.641 106 G HA2 0.070 4.030 3.960 -0.000 0.000 0.254 106 G HA3 0.070 4.030 3.960 -0.000 0.000 0.254 106 G C 0.158 175.052 174.900 -0.009 0.000 1.315 106 G CA 0.792 45.883 45.100 -0.015 0.000 0.907 106 G HN 1.523 nan 8.290 nan 0.000 0.572 107 V N -2.737 117.174 119.914 -0.005 0.000 3.155 107 V HA 0.836 4.956 4.120 -0.000 0.000 0.313 107 V C 0.781 176.876 176.094 0.002 0.000 1.162 107 V CA -1.325 60.974 62.300 -0.001 0.000 1.048 107 V CB 1.732 33.554 31.823 -0.001 0.000 1.092 107 V HN 1.040 nan 8.190 nan 0.000 0.447 108 L N 1.874 123.100 121.223 0.004 0.000 2.416 108 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 108 L C -2.058 174.815 176.870 0.006 0.000 1.161 108 L CA -1.294 53.550 54.840 0.006 0.000 0.845 108 L CB 0.795 42.858 42.059 0.007 0.000 1.119 108 L HN 0.555 nan 8.230 nan 0.000 0.464 109 P HA 0.082 nan 4.420 nan 0.000 0.261 109 P C -1.029 176.275 177.300 0.005 0.000 1.203 109 P CA 0.304 63.407 63.100 0.006 0.000 0.767 109 P CB 0.288 31.992 31.700 0.008 0.000 0.785 110 N N 3.283 121.986 118.700 0.004 0.000 2.777 110 N HA 0.269 5.009 4.740 -0.000 0.000 0.260 110 N C -1.781 173.730 175.510 0.003 0.000 1.113 110 N CA -0.314 52.738 53.050 0.004 0.000 0.996 110 N CB 0.683 39.172 38.487 0.004 0.000 1.584 110 N HN 0.095 nan 8.380 nan 0.000 0.573 111 I N 1.977 122.548 120.570 0.003 0.000 2.441 111 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 111 I C 0.090 176.208 176.117 0.002 0.000 0.994 111 I CA -1.010 60.291 61.300 0.002 0.000 1.144 111 I CB 1.784 39.785 38.000 0.002 0.000 1.314 111 I HN 0.308 nan 8.210 nan 0.000 0.445 112 Q N 3.605 123.406 119.800 0.002 0.000 2.300 112 Q HA 0.103 4.443 4.340 -0.000 0.000 0.280 112 Q C 1.015 177.016 176.000 0.002 0.000 1.033 112 Q CA 0.024 55.828 55.803 0.002 0.000 0.903 112 Q CB 1.141 29.880 28.738 0.002 0.000 1.195 112 Q HN 0.871 nan 8.270 nan 0.000 0.386 113 A N 3.447 126.268 122.820 0.002 0.000 1.948 113 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 113 A C 1.862 179.447 177.584 0.001 0.000 1.177 113 A CA 1.686 53.724 52.037 0.002 0.000 0.636 113 A CB -0.451 18.550 19.000 0.002 0.000 0.815 113 A HN 0.548 nan 8.150 nan 0.000 0.449 114 V N -0.285 119.630 119.914 0.001 0.000 3.078 114 V HA -0.096 4.024 4.120 -0.000 0.000 0.265 114 V C 1.893 177.988 176.094 0.001 0.000 1.122 114 V CA 1.652 63.952 62.300 0.001 0.000 1.141 114 V CB -0.395 31.428 31.823 0.001 0.000 0.735 114 V HN 0.577 nan 8.190 nan 0.000 0.498 115 L N -0.772 120.452 121.223 0.001 0.000 2.529 115 L HA 0.242 4.582 4.340 -0.000 0.000 0.223 115 L C 0.716 177.586 176.870 0.001 0.000 1.113 115 L CA 0.044 54.885 54.840 0.001 0.000 0.861 115 L CB -0.005 42.055 42.059 0.001 0.000 1.012 115 L HN 0.191 nan 8.230 nan 0.000 0.461 116 L N 0.724 121.948 121.223 0.001 0.000 2.395 116 L HA 0.261 4.601 4.340 -0.000 0.000 0.269 116 L C -1.414 175.456 176.870 0.001 0.000 1.133 116 L CA -1.840 53.001 54.840 0.001 0.000 0.812 116 L CB 0.037 42.097 42.059 0.001 0.000 1.125 116 L HN -0.043 nan 8.230 nan 0.000 0.452 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.101 63.100 0.001 0.000 0.800 117 P CB 0.000 31.701 31.700 0.001 0.000 0.726