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 3q0h_1_A DATA FIRST_RESID 21 DATA SEQUENCE MMMTGTIETT GNISAEKGGS IILQcHLSST TAQVTQVNWE QQDQLLAICN DATA SEQUENCE ADLGWHISPS FKDRVAPGPG LGLTLQSLTV NDTGEYFcIY HTYPDGTYTG DATA SEQUENCE RIFLEVLES 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.302 176.300 0.003 0.000 1.140 21 M CA 0.000 55.302 55.300 0.003 0.000 0.988 21 M CB 0.000 32.602 32.600 0.004 0.000 1.302 22 M N 4.864 124.468 119.600 0.006 0.000 2.217 22 M HA 0.195 4.676 4.480 0.003 0.000 0.352 22 M C 0.585 176.891 176.300 0.011 0.000 1.376 22 M CA 0.601 55.906 55.300 0.008 0.000 1.107 22 M CB 0.793 33.401 32.600 0.013 0.000 1.723 22 M HN 0.872 nan 8.290 nan 0.000 0.461 23 M N 0.897 120.502 119.600 0.008 0.000 2.394 23 M HA -0.025 4.457 4.480 0.003 0.000 0.266 23 M C 1.070 177.386 176.300 0.027 0.000 1.098 23 M CA 0.764 56.069 55.300 0.009 0.000 1.149 23 M CB -0.043 32.555 32.600 -0.004 0.000 1.369 23 M HN 0.748 nan 8.290 nan 0.000 0.450 24 T N -1.779 112.797 114.554 0.038 0.000 2.897 24 T HA 0.710 5.062 4.350 0.003 0.000 0.278 24 T C 0.265 175.036 174.700 0.118 0.000 0.981 24 T CA -0.489 61.670 62.100 0.099 0.000 0.973 24 T CB 2.139 71.042 68.868 0.059 0.000 1.092 24 T HN 0.250 nan 8.240 nan 0.000 0.543 25 G N -0.354 108.587 108.800 0.235 0.000 3.247 25 G HA2 0.751 4.713 3.960 0.003 0.000 0.199 25 G HA3 0.751 4.713 3.960 0.003 0.000 0.199 25 G C -0.626 174.419 174.900 0.241 0.000 1.172 25 G CA -0.256 44.935 45.100 0.151 0.000 0.844 25 G HN 1.300 nan 8.290 nan 0.000 0.619 26 T N -2.535 112.066 114.554 0.078 0.000 2.868 26 T HA 0.643 4.994 4.350 0.003 0.000 0.306 26 T C -1.221 173.433 174.700 -0.076 0.000 1.224 26 T CA -0.516 61.634 62.100 0.084 0.000 1.012 26 T CB 1.907 70.801 68.868 0.043 0.000 1.221 26 T HN 0.650 nan 8.240 nan 0.000 0.499 27 I N 1.283 121.822 120.570 -0.052 0.000 2.339 27 I HA 0.469 4.641 4.170 0.003 0.000 0.290 27 I C -0.420 175.638 176.117 -0.098 0.000 0.994 27 I CA -0.658 60.531 61.300 -0.186 0.000 1.191 27 I CB 1.207 39.028 38.000 -0.298 0.000 1.343 27 I HN 0.771 nan 8.210 nan 0.000 0.458 28 E N 4.572 124.727 120.200 -0.076 0.000 2.222 28 E HA 0.508 4.860 4.350 0.003 0.000 0.267 28 E C -0.594 176.013 176.600 0.012 0.000 0.963 28 E CA -0.658 55.737 56.400 -0.008 0.000 0.837 28 E CB 1.909 31.627 29.700 0.030 0.000 1.183 28 E HN 0.636 nan 8.360 nan 0.000 0.403 29 T N -2.938 111.637 114.554 0.036 0.000 2.888 29 T HA 0.258 4.610 4.350 0.003 0.000 0.288 29 T C 0.824 175.566 174.700 0.069 0.000 1.063 29 T CA -0.586 61.556 62.100 0.068 0.000 1.010 29 T CB 1.241 70.152 68.868 0.072 0.000 1.214 29 T HN 0.458 nan 8.240 nan 0.000 0.533 30 T N -1.610 112.994 114.554 0.084 0.000 3.215 30 T HA 0.507 4.859 4.350 0.003 0.000 0.254 30 T C 1.211 175.931 174.700 0.033 0.000 1.149 30 T CA 0.116 62.247 62.100 0.052 0.000 1.042 30 T CB -1.104 67.791 68.868 0.045 0.000 0.966 30 T HN 1.822 nan 8.240 nan 0.000 0.534 31 G N 1.141 109.966 108.800 0.042 0.000 2.570 31 G HA2 -0.074 3.888 3.960 0.003 0.000 0.686 31 G HA3 -0.074 3.888 3.960 0.003 0.000 0.686 31 G C -1.274 173.654 174.900 0.045 0.000 1.257 31 G CA -1.195 43.927 45.100 0.037 0.000 0.846 31 G HN 0.324 nan 8.290 nan 0.000 0.627 32 N N -0.417 118.319 118.700 0.060 0.000 2.514 32 N HA 0.527 5.269 4.740 0.003 0.000 0.277 32 N C 0.299 175.853 175.510 0.073 0.000 1.126 32 N CA 0.010 53.118 53.050 0.097 0.000 0.978 32 N CB 1.159 39.727 38.487 0.136 0.000 1.106 32 N HN 0.540 nan 8.380 nan 0.000 0.461 33 I N 0.214 120.820 120.570 0.060 0.000 2.460 33 I HA 0.193 4.365 4.170 0.003 0.000 0.298 33 I C 0.416 176.551 176.117 0.031 0.000 0.989 33 I CA -0.558 60.747 61.300 0.009 0.000 1.173 33 I CB 1.733 39.693 38.000 -0.067 0.000 1.338 33 I HN 0.301 nan 8.210 nan 0.000 0.456 34 S N 5.014 120.725 115.700 0.018 0.000 2.653 34 S HA 0.780 5.252 4.470 0.003 0.000 0.272 34 S C -0.593 174.005 174.600 -0.004 0.000 1.221 34 S CA -0.402 57.812 58.200 0.023 0.000 1.149 34 S CB 0.440 63.663 63.200 0.038 0.000 1.029 34 S HN 0.703 nan 8.310 nan 0.000 0.481 35 A N 3.665 126.473 122.820 -0.020 0.000 2.313 35 A HA 0.884 5.206 4.320 0.003 0.000 0.323 35 A C -0.425 177.144 177.584 -0.025 0.000 1.133 35 A CA -0.719 51.298 52.037 -0.034 0.000 0.847 35 A CB 0.920 19.883 19.000 -0.062 0.000 1.308 35 A HN 0.683 nan 8.150 nan 0.000 0.475 36 E N 0.792 120.976 120.200 -0.027 0.000 2.222 36 E HA 0.264 4.615 4.350 0.003 0.000 0.272 36 E C -0.808 175.776 176.600 -0.026 0.000 0.982 36 E CA -0.712 55.675 56.400 -0.021 0.000 0.842 36 E CB 1.318 31.007 29.700 -0.018 0.000 1.144 36 E HN 0.520 nan 8.360 nan 0.000 0.397 37 K N -0.044 120.345 120.400 -0.019 0.000 2.524 37 K HA 0.117 4.439 4.320 0.003 0.000 0.279 37 K C 0.920 177.506 176.600 -0.023 0.000 0.993 37 K CA 1.149 57.424 56.287 -0.020 0.000 1.030 37 K CB 0.151 32.644 32.500 -0.012 0.000 0.891 37 K HN 0.851 nan 8.250 nan 0.000 0.488 38 G N 1.623 110.406 108.800 -0.028 0.000 2.213 38 G HA2 -0.224 3.738 3.960 0.003 0.000 0.236 38 G HA3 -0.224 3.738 3.960 0.003 0.000 0.236 38 G C 0.496 175.374 174.900 -0.037 0.000 0.991 38 G CA -0.217 44.866 45.100 -0.028 0.000 0.629 38 G HN 0.883 nan 8.290 nan 0.000 0.517 39 G N -0.316 108.458 108.800 -0.043 0.000 2.580 39 G HA2 0.601 4.563 3.960 0.003 0.000 0.278 39 G HA3 0.601 4.563 3.960 0.003 0.000 0.278 39 G C -0.033 174.826 174.900 -0.068 0.000 1.212 39 G CA 0.728 45.797 45.100 -0.052 0.000 0.939 39 G HN 0.861 nan 8.290 nan 0.000 0.513 40 S N -1.290 114.365 115.700 -0.075 0.000 2.600 40 S HA 0.728 5.200 4.470 0.003 0.000 0.300 40 S C -0.836 173.700 174.600 -0.107 0.000 1.087 40 S CA -0.334 57.808 58.200 -0.097 0.000 0.965 40 S CB 1.684 64.830 63.200 -0.090 0.000 1.089 40 S HN 0.606 nan 8.310 nan 0.000 0.496 41 I N 1.433 121.919 120.570 -0.139 0.000 2.753 41 I HA 0.427 4.599 4.170 0.003 0.000 0.291 41 I C -1.781 174.225 176.117 -0.185 0.000 1.425 41 I CA -0.530 60.683 61.300 -0.146 0.000 1.039 41 I CB 1.218 39.127 38.000 -0.152 0.000 1.349 41 I HN 0.607 nan 8.210 nan 0.000 0.430 42 I N 6.917 127.394 120.570 -0.156 0.000 2.428 42 I HA 0.298 4.470 4.170 0.003 0.000 0.289 42 I C -0.979 175.027 176.117 -0.185 0.000 1.019 42 I CA -0.533 60.663 61.300 -0.172 0.000 1.351 42 I CB 1.108 39.043 38.000 -0.108 0.000 1.412 42 I HN 0.280 nan 8.210 nan 0.000 0.513 43 L N 6.484 127.543 121.223 -0.273 0.000 2.329 43 L HA 0.550 4.892 4.340 0.003 0.000 0.279 43 L C -0.348 176.474 176.870 -0.080 0.000 1.014 43 L CA -0.056 54.643 54.840 -0.235 0.000 0.814 43 L CB 1.589 43.350 42.059 -0.497 0.000 1.257 43 L HN 0.556 nan 8.230 nan 0.000 0.424 44 Q N 1.519 121.447 119.800 0.213 0.000 2.391 44 Q HA 0.656 4.997 4.340 0.003 0.000 0.279 44 Q C -1.840 174.394 176.000 0.389 0.000 1.028 44 Q CA -0.497 55.532 55.803 0.376 0.000 0.836 44 Q CB 2.353 31.219 28.738 0.214 0.000 1.414 44 Q HN 0.745 nan 8.270 nan 0.000 0.397 45 c N 1.166 120.013 118.600 0.413 0.000 2.973 45 c HA 0.756 5.327 4.570 0.003 0.000 0.329 45 c C -1.039 173.186 174.090 0.225 0.000 1.327 45 c CA -0.405 56.030 56.329 0.176 0.000 1.632 45 c CB 2.011 44.472 42.510 -0.082 0.000 2.098 45 c HN 0.867 nan 8.230 nan 0.000 0.469 46 H N 0.193 119.219 119.070 -0.073 0.000 3.079 46 H HA 0.399 4.956 4.556 0.003 0.000 0.356 46 H C -1.670 173.554 175.328 -0.173 0.000 1.221 46 H CA -0.504 55.528 56.048 -0.026 0.000 1.185 46 H CB 1.129 30.911 29.762 0.033 0.000 1.882 46 H HN 0.566 nan 8.280 nan 0.000 0.543 47 L N 2.880 123.671 121.223 -0.719 0.000 2.417 47 L HA 0.248 4.590 4.340 0.003 0.000 0.268 47 L C 0.404 177.061 176.870 -0.356 0.000 1.158 47 L CA 0.042 54.538 54.840 -0.573 0.000 0.819 47 L CB 1.244 42.977 42.059 -0.544 0.000 1.112 47 L HN 0.669 nan 8.230 nan 0.000 0.458 48 S N -0.828 114.751 115.700 -0.202 0.000 2.618 48 S HA 0.473 4.945 4.470 0.003 0.000 0.277 48 S C -0.057 174.508 174.600 -0.058 0.000 1.138 48 S CA -0.362 57.802 58.200 -0.061 0.000 0.844 48 S CB 1.872 65.089 63.200 0.029 0.000 1.127 48 S HN 0.605 nan 8.310 nan 0.000 0.474 49 S N -0.991 114.701 115.700 -0.014 0.000 3.521 49 S HA -0.115 4.357 4.470 0.003 0.000 0.328 49 S C 0.041 174.641 174.600 0.000 0.000 1.165 49 S CA 1.329 59.530 58.200 0.002 0.000 0.941 49 S CB -2.278 60.931 63.200 0.014 0.000 0.951 49 S HN 1.469 nan 8.310 nan 0.000 0.539 50 T N -0.171 114.366 114.554 -0.027 0.000 2.923 50 T HA 0.576 4.928 4.350 0.003 0.000 0.311 50 T C 0.754 175.440 174.700 -0.022 0.000 1.183 50 T CA 0.130 62.222 62.100 -0.013 0.000 1.020 50 T CB 1.806 70.680 68.868 0.010 0.000 1.165 50 T HN 0.342 nan 8.240 nan 0.000 0.482 51 T N 0.951 115.506 114.554 0.001 0.000 3.144 51 T HA 0.541 4.893 4.350 0.003 0.000 0.249 51 T C 0.932 175.643 174.700 0.017 0.000 1.089 51 T CA 0.132 62.238 62.100 0.009 0.000 0.989 51 T CB -0.216 68.664 68.868 0.019 0.000 0.992 51 T HN 0.846 nan 8.240 nan 0.000 0.540 52 A N 1.340 124.168 122.820 0.012 0.000 2.483 52 A HA 0.341 4.663 4.320 0.003 0.000 0.238 52 A C 0.365 177.976 177.584 0.045 0.000 1.070 52 A CA -0.437 51.623 52.037 0.039 0.000 0.770 52 A CB 0.084 19.121 19.000 0.061 0.000 1.008 52 A HN 0.607 nan 8.150 nan 0.000 0.497 53 Q N 1.532 121.388 119.800 0.093 0.000 2.279 53 Q HA 0.453 4.795 4.340 0.003 0.000 0.256 53 Q C -1.058 174.984 176.000 0.070 0.000 0.937 53 Q CA -0.517 55.332 55.803 0.077 0.000 0.933 53 Q CB 0.833 29.632 28.738 0.101 0.000 1.189 53 Q HN 0.542 nan 8.270 nan 0.000 0.417 54 V N 4.345 124.268 119.914 0.015 0.000 2.455 54 V HA 0.065 4.187 4.120 0.003 0.000 0.273 54 V C 1.223 177.293 176.094 -0.040 0.000 1.045 54 V CA 0.506 62.790 62.300 -0.026 0.000 0.976 54 V CB 0.861 32.596 31.823 -0.147 0.000 0.993 54 V HN 1.061 nan 8.190 nan 0.000 0.475 55 T N 0.995 115.546 114.554 -0.005 0.000 2.990 55 T HA 0.222 4.574 4.350 0.003 0.000 0.249 55 T C 0.377 175.035 174.700 -0.071 0.000 1.039 55 T CA 0.059 62.146 62.100 -0.022 0.000 1.036 55 T CB 0.385 69.268 68.868 0.026 0.000 0.994 55 T HN 0.571 nan 8.240 nan 0.000 0.489 56 Q N 0.151 119.915 119.800 -0.060 0.000 2.386 56 Q HA 0.583 4.925 4.340 0.003 0.000 0.274 56 Q C -2.447 173.500 176.000 -0.088 0.000 1.011 56 Q CA -0.736 55.007 55.803 -0.100 0.000 0.867 56 Q CB 2.682 31.329 28.738 -0.151 0.000 1.409 56 Q HN 0.159 nan 8.270 nan 0.000 0.395 57 V N 3.263 123.075 119.914 -0.170 0.000 2.540 57 V HA 0.545 4.667 4.120 0.003 0.000 0.302 57 V C -0.693 175.411 176.094 0.016 0.000 1.035 57 V CA -0.701 61.512 62.300 -0.144 0.000 0.873 57 V CB 1.998 33.636 31.823 -0.308 0.000 0.992 57 V HN 0.776 nan 8.190 nan 0.000 0.428 58 N N 2.878 121.623 118.700 0.076 0.000 2.321 58 N HA 0.462 5.204 4.740 0.003 0.000 0.299 58 N C -1.648 173.900 175.510 0.063 0.000 1.048 58 N CA -0.565 52.575 53.050 0.150 0.000 0.836 58 N CB 2.308 40.901 38.487 0.178 0.000 1.269 58 N HN 0.563 nan 8.380 nan 0.000 0.486 59 W N 1.405 122.857 121.300 0.253 0.000 2.429 59 W HA 0.368 5.029 4.660 0.002 0.000 0.314 59 W C 0.206 176.846 176.519 0.202 0.000 1.062 59 W CA -0.327 57.166 57.345 0.245 0.000 1.211 59 W CB 1.194 30.793 29.460 0.232 0.000 1.305 59 W HN 0.266 nan 8.180 nan 0.000 0.476 60 E N 1.736 122.189 120.200 0.420 0.000 2.393 60 E HA 0.367 4.719 4.350 0.003 0.000 0.273 60 E C -0.546 176.231 176.600 0.294 0.000 0.918 60 E CA -0.974 55.602 56.400 0.293 0.000 0.773 60 E CB 2.668 32.495 29.700 0.211 0.000 1.275 60 E HN 0.402 nan 8.360 nan 0.000 0.451 61 Q N 0.397 120.282 119.800 0.140 0.000 2.576 61 Q HA 0.255 4.597 4.340 0.003 0.000 0.249 61 Q C -0.518 175.567 176.000 0.141 0.000 1.041 61 Q CA -1.030 54.835 55.803 0.104 0.000 0.928 61 Q CB 1.087 29.731 28.738 -0.156 0.000 1.302 61 Q HN 0.345 nan 8.270 nan 0.000 0.504 62 Q N 2.313 122.193 119.800 0.133 0.000 2.263 62 Q HA -0.074 4.268 4.340 0.003 0.000 0.289 62 Q C -0.671 175.350 176.000 0.035 0.000 1.061 62 Q CA 0.785 56.623 55.803 0.057 0.000 0.927 62 Q CB 0.152 28.930 28.738 0.068 0.000 1.154 62 Q HN 0.674 nan 8.270 nan 0.000 0.378 63 D N 2.368 122.777 120.400 0.014 0.000 2.733 63 D HA -0.283 4.359 4.640 0.003 0.000 0.228 63 D C -0.707 175.630 176.300 0.063 0.000 1.182 63 D CA 1.206 55.224 54.000 0.030 0.000 0.620 63 D CB -1.089 39.726 40.800 0.025 0.000 1.027 63 D HN 0.538 nan 8.370 nan 0.000 0.415 64 Q N -0.698 119.151 119.800 0.081 0.000 2.334 64 Q HA 0.436 4.778 4.340 0.003 0.000 0.249 64 Q C -1.751 174.336 176.000 0.146 0.000 0.909 64 Q CA -1.094 54.783 55.803 0.124 0.000 0.823 64 Q CB 0.859 29.673 28.738 0.127 0.000 1.353 64 Q HN 0.306 nan 8.270 nan 0.000 0.433 65 L N 5.445 126.779 121.223 0.185 0.000 2.369 65 L HA 0.269 4.610 4.340 0.003 0.000 0.279 65 L C -0.487 176.533 176.870 0.251 0.000 1.108 65 L CA 0.555 55.520 54.840 0.208 0.000 0.852 65 L CB 0.496 42.675 42.059 0.200 0.000 1.169 65 L HN 0.982 nan 8.230 nan 0.000 0.452 66 L N 4.843 126.181 121.223 0.191 0.000 2.253 66 L HA 0.460 4.802 4.340 0.003 0.000 0.205 66 L C 0.710 177.702 176.870 0.204 0.000 1.078 66 L CA 0.534 55.414 54.840 0.067 0.000 0.805 66 L CB -0.239 41.798 42.059 -0.037 0.000 0.963 66 L HN 0.780 nan 8.230 nan 0.000 0.459 67 A N -0.205 122.805 122.820 0.317 0.000 2.604 67 A HA 0.685 5.007 4.320 0.003 0.000 0.295 67 A C -1.624 176.239 177.584 0.465 0.000 1.067 67 A CA -0.329 51.948 52.037 0.399 0.000 0.683 67 A CB 2.032 21.304 19.000 0.452 0.000 1.281 67 A HN 0.008 nan 8.150 nan 0.000 0.407 68 I N 0.477 121.312 120.570 0.442 0.000 2.802 68 I HA 0.707 4.879 4.170 0.003 0.000 0.298 68 I C -1.264 174.924 176.117 0.119 0.000 1.176 68 I CA -0.626 60.831 61.300 0.263 0.000 1.025 68 I CB 2.006 40.115 38.000 0.182 0.000 1.243 68 I HN 1.158 nan 8.210 nan 0.000 0.424 69 C N 6.630 125.815 119.300 -0.192 0.000 2.551 69 C HA 0.829 5.291 4.460 0.003 0.000 0.332 69 C C -1.332 173.462 174.990 -0.327 0.000 1.139 69 C CA -0.133 58.583 59.018 -0.504 0.000 1.328 69 C CB 0.554 27.503 27.740 -1.318 0.000 1.903 69 C HN 0.955 nan 8.230 nan 0.000 0.459 70 N N 3.545 122.100 118.700 -0.242 0.000 3.039 70 N HA 0.606 5.348 4.740 0.003 0.000 0.257 70 N C 0.362 175.783 175.510 -0.148 0.000 1.497 70 N CA -0.140 52.799 53.050 -0.185 0.000 0.861 70 N CB 1.073 39.477 38.487 -0.139 0.000 1.479 70 N HN 0.795 nan 8.380 nan 0.000 0.547 71 A N -0.468 122.284 122.820 -0.114 0.000 1.933 71 A HA -0.169 4.153 4.320 0.003 0.000 0.218 71 A C 1.577 179.122 177.584 -0.065 0.000 1.175 71 A CA 2.296 54.282 52.037 -0.085 0.000 0.628 71 A CB -1.196 17.762 19.000 -0.070 0.000 0.814 71 A HN 0.856 nan 8.150 nan 0.000 0.444 72 D N -0.479 119.883 120.400 -0.062 0.000 2.103 72 D HA -0.047 4.595 4.640 0.003 0.000 0.199 72 D C 1.750 178.028 176.300 -0.036 0.000 0.978 72 D CA 1.111 55.084 54.000 -0.046 0.000 0.829 72 D CB -0.142 40.629 40.800 -0.047 0.000 0.981 72 D HN 0.392 nan 8.370 nan 0.000 0.464 73 L N -0.617 120.582 121.223 -0.040 0.000 2.307 73 L HA 0.292 4.634 4.340 0.003 0.000 0.211 73 L C 1.650 178.527 176.870 0.013 0.000 1.099 73 L CA 0.192 55.023 54.840 -0.014 0.000 0.816 73 L CB -0.783 41.275 42.059 -0.001 0.000 0.952 73 L HN 0.285 nan 8.230 nan 0.000 0.455 74 G N -0.301 108.485 108.800 -0.024 0.000 2.601 74 G HA2 -0.324 3.638 3.960 0.003 0.000 0.261 74 G HA3 -0.324 3.638 3.960 0.003 0.000 0.261 74 G C -0.749 174.148 174.900 -0.005 0.000 1.289 74 G CA -0.295 44.794 45.100 -0.018 0.000 0.920 74 G HN 0.226 nan 8.290 nan 0.000 0.571 75 W N 0.497 121.844 121.300 0.078 0.000 2.253 75 W HA 0.566 5.226 4.660 -0.000 0.000 0.322 75 W C 0.539 177.152 176.519 0.156 0.000 1.342 75 W CA 0.566 57.971 57.345 0.101 0.000 1.218 75 W CB 0.674 30.177 29.460 0.073 0.000 1.205 75 W HN 0.750 nan 8.180 nan 0.000 0.551 76 H N 3.718 123.009 119.070 0.368 0.000 2.689 76 H HA 0.577 5.135 4.556 0.003 0.000 0.346 76 H C -1.195 174.296 175.328 0.272 0.000 1.037 76 H CA -0.718 55.480 56.048 0.250 0.000 1.234 76 H CB 0.811 30.668 29.762 0.158 0.000 1.572 76 H HN 0.350 nan 8.280 nan 0.000 0.524 77 I N 3.145 123.471 120.570 -0.407 0.000 2.498 77 I HA 0.189 4.360 4.170 0.003 0.000 0.290 77 I C 0.019 175.870 176.117 -0.443 0.000 1.032 77 I CA -0.916 60.243 61.300 -0.235 0.000 1.073 77 I CB 2.030 39.994 38.000 -0.061 0.000 1.251 77 I HN 0.564 nan 8.210 nan 0.000 0.426 78 S N 6.571 122.174 115.700 -0.161 0.000 2.558 78 S HA 0.078 4.550 4.470 0.003 0.000 0.293 78 S C -1.519 173.013 174.600 -0.113 0.000 1.292 78 S CA -0.637 57.493 58.200 -0.118 0.000 1.063 78 S CB 0.654 63.773 63.200 -0.135 0.000 0.831 78 S HN 0.383 nan 8.310 nan 0.000 0.499 79 P HA -0.091 nan 4.420 nan 0.000 0.223 79 P C 1.449 178.682 177.300 -0.112 0.000 1.144 79 P CA 1.194 64.260 63.100 -0.057 0.000 0.783 79 P CB -0.183 31.506 31.700 -0.020 0.000 0.771 80 S N -2.027 113.526 115.700 -0.246 0.000 2.474 80 S HA -0.075 4.397 4.470 0.003 0.000 0.235 80 S C 1.166 175.554 174.600 -0.353 0.000 0.997 80 S CA 0.819 58.799 58.200 -0.368 0.000 0.949 80 S CB -1.139 61.711 63.200 -0.583 0.000 0.766 80 S HN 0.007 nan 8.310 nan 0.000 0.517 81 F N 2.047 121.983 119.950 -0.022 0.000 2.661 81 F HA 0.408 4.936 4.527 0.002 0.000 0.306 81 F C 1.834 177.604 175.800 -0.051 0.000 1.094 81 F CA -1.076 56.906 58.000 -0.029 0.000 1.254 81 F CB 0.035 39.020 39.000 -0.024 0.000 1.040 81 F HN 0.297 nan 8.300 nan 0.000 0.562 82 K N -0.494 119.952 120.400 0.076 0.000 2.283 82 K HA -0.110 4.212 4.320 0.003 0.000 0.202 82 K C 0.418 177.022 176.600 0.007 0.000 1.048 82 K CA 1.746 58.047 56.287 0.023 0.000 0.948 82 K CB -0.160 32.338 32.500 -0.004 0.000 0.742 82 K HN 0.016 nan 8.250 nan 0.000 0.458 83 D N 0.238 120.650 120.400 0.020 0.000 2.349 83 D HA 0.035 4.677 4.640 0.003 0.000 0.215 83 D C 1.490 177.789 176.300 -0.002 0.000 1.016 83 D CA 0.309 54.311 54.000 0.002 0.000 0.870 83 D CB 0.407 41.210 40.800 0.005 0.000 0.917 83 D HN 0.177 nan 8.370 nan 0.000 0.524 84 R N -0.418 120.094 120.500 0.020 0.000 2.257 84 R HA 0.237 4.579 4.340 0.003 0.000 0.195 84 R C 0.065 176.325 176.300 -0.067 0.000 0.921 84 R CA 0.264 56.362 56.100 -0.005 0.000 1.069 84 R CB 0.974 31.305 30.300 0.052 0.000 1.115 84 R HN -0.045 nan 8.270 nan 0.000 0.571 85 V N 1.387 121.262 119.914 -0.064 0.000 2.444 85 V HA 0.693 4.815 4.120 0.003 0.000 0.294 85 V C -0.543 175.445 176.094 -0.178 0.000 1.022 85 V CA -1.079 61.131 62.300 -0.150 0.000 0.850 85 V CB 1.615 33.351 31.823 -0.145 0.000 0.992 85 V HN 0.221 nan 8.190 nan 0.000 0.426 86 A N 7.110 129.777 122.820 -0.256 0.000 2.374 86 A HA 1.029 5.351 4.320 0.003 0.000 0.317 86 A C -2.940 174.362 177.584 -0.470 0.000 1.094 86 A CA -1.944 49.917 52.037 -0.293 0.000 0.765 86 A CB 2.014 20.881 19.000 -0.221 0.000 1.268 86 A HN 0.571 nan 8.150 nan 0.000 0.438 87 P HA 0.492 nan 4.420 nan 0.000 0.278 87 P C 0.511 177.405 177.300 -0.677 0.000 1.238 87 P CA 1.225 63.641 63.100 -1.139 0.000 0.794 87 P CB 1.002 31.622 31.700 -1.800 0.000 0.955 88 G N 2.385 110.874 108.800 -0.518 0.000 2.756 88 G HA2 -0.087 3.875 3.960 0.003 0.000 0.678 88 G HA3 -0.087 3.875 3.960 0.003 0.000 0.678 88 G C -3.047 171.775 174.900 -0.130 0.000 1.349 88 G CA -0.882 44.144 45.100 -0.125 0.000 0.847 88 G HN 0.565 nan 8.290 nan 0.000 0.548 89 P HA 0.442 nan 4.420 nan 0.000 0.272 89 P C 1.306 178.688 177.300 0.136 0.000 1.223 89 P CA 1.673 64.795 63.100 0.037 0.000 0.784 89 P CB 0.801 32.516 31.700 0.026 0.000 0.923 90 G N 2.113 111.021 108.800 0.181 0.000 2.583 90 G HA2 -0.305 3.657 3.960 0.003 0.000 0.292 90 G HA3 -0.305 3.657 3.960 0.003 0.000 0.292 90 G C 0.591 175.724 174.900 0.388 0.000 1.203 90 G CA 0.306 45.547 45.100 0.235 0.000 0.987 90 G HN 0.510 nan 8.290 nan 0.000 0.554 91 L N 2.625 124.075 121.223 0.380 0.000 2.629 91 L HA 0.422 4.763 4.340 0.003 0.000 0.230 91 L C 1.863 179.192 176.870 0.765 0.000 1.151 91 L CA 0.298 55.430 54.840 0.487 0.000 0.924 91 L CB -0.751 41.438 42.059 0.217 0.000 1.137 91 L HN 0.699 nan 8.230 nan 0.000 0.457 92 G N -0.154 108.967 108.800 0.535 0.000 2.532 92 G HA2 0.672 4.634 3.960 0.003 0.000 0.291 92 G HA3 0.672 4.634 3.960 0.003 0.000 0.291 92 G C -0.681 174.142 174.900 -0.129 0.000 1.349 92 G CA -0.471 44.829 45.100 0.334 0.000 1.038 92 G HN -0.036 nan 8.290 nan 0.000 0.518 93 L N -1.250 119.647 121.223 -0.544 0.000 2.350 93 L HA 0.531 4.873 4.340 0.003 0.000 0.260 93 L C -0.563 176.027 176.870 -0.468 0.000 1.015 93 L CA -0.790 53.659 54.840 -0.651 0.000 0.821 93 L CB 2.780 44.256 42.059 -0.971 0.000 1.370 93 L HN 0.410 nan 8.230 nan 0.000 0.416 94 T N 2.661 116.979 114.554 -0.393 0.000 2.809 94 T HA 0.548 4.900 4.350 0.003 0.000 0.284 94 T C -0.365 174.164 174.700 -0.284 0.000 0.992 94 T CA -0.423 61.500 62.100 -0.296 0.000 0.957 94 T CB 1.097 69.832 68.868 -0.222 0.000 0.942 94 T HN 0.228 nan 8.240 nan 0.000 0.439 95 L N 4.492 125.549 121.223 -0.277 0.000 2.307 95 L HA 0.578 4.920 4.340 0.003 0.000 0.282 95 L C 0.453 177.221 176.870 -0.171 0.000 1.051 95 L CA -0.820 53.877 54.840 -0.239 0.000 0.804 95 L CB 0.966 42.851 42.059 -0.290 0.000 1.197 95 L HN 0.610 nan 8.230 nan 0.000 0.431 96 Q N 0.676 120.399 119.800 -0.129 0.000 2.528 96 Q HA 0.407 4.749 4.340 0.003 0.000 0.289 96 Q C -0.455 175.503 176.000 -0.071 0.000 1.091 96 Q CA -0.896 54.849 55.803 -0.096 0.000 0.797 96 Q CB 1.920 30.607 28.738 -0.085 0.000 1.466 96 Q HN 0.567 nan 8.270 nan 0.000 0.436 97 S N -0.056 115.610 115.700 -0.057 0.000 3.628 97 S HA -0.163 4.309 4.470 0.003 0.000 0.373 97 S C 0.248 174.825 174.600 -0.039 0.000 0.968 97 S CA 0.293 58.469 58.200 -0.040 0.000 1.215 97 S CB -1.979 61.204 63.200 -0.027 0.000 0.912 97 S HN 0.507 nan 8.310 nan 0.000 0.495 98 L N 1.626 122.818 121.223 -0.052 0.000 2.525 98 L HA 0.229 4.571 4.340 0.003 0.000 0.278 98 L C 1.294 178.146 176.870 -0.030 0.000 1.218 98 L CA 0.657 55.466 54.840 -0.052 0.000 0.878 98 L CB 0.358 42.376 42.059 -0.069 0.000 1.127 98 L HN 0.612 nan 8.230 nan 0.000 0.492 99 T N -1.045 113.497 114.554 -0.019 0.000 2.926 99 T HA 0.353 4.705 4.350 0.003 0.000 0.289 99 T C 0.978 175.675 174.700 -0.004 0.000 1.054 99 T CA -0.954 61.142 62.100 -0.007 0.000 1.015 99 T CB 1.651 70.522 68.868 0.005 0.000 1.167 99 T HN 0.147 nan 8.240 nan 0.000 0.526 100 V N 1.629 121.545 119.914 0.003 0.000 2.490 100 V HA -0.172 3.950 4.120 0.003 0.000 0.250 100 V C 2.673 178.775 176.094 0.012 0.000 1.061 100 V CA 1.815 64.120 62.300 0.008 0.000 1.064 100 V CB -1.035 30.796 31.823 0.013 0.000 0.670 100 V HN 0.855 nan 8.190 nan 0.000 0.461 101 N N 0.264 118.973 118.700 0.016 0.000 2.364 101 N HA -0.174 4.568 4.740 0.003 0.000 0.183 101 N C 1.189 176.711 175.510 0.020 0.000 1.022 101 N CA 1.278 54.340 53.050 0.021 0.000 0.883 101 N CB -0.146 38.357 38.487 0.027 0.000 0.965 101 N HN 0.521 nan 8.380 nan 0.000 0.438 102 D N 0.524 120.937 120.400 0.021 0.000 2.371 102 D HA -0.024 4.618 4.640 0.003 0.000 0.221 102 D C 0.227 176.559 176.300 0.053 0.000 0.986 102 D CA 0.504 54.536 54.000 0.054 0.000 0.899 102 D CB -0.154 40.665 40.800 0.032 0.000 0.902 102 D HN 0.056 nan 8.370 nan 0.000 0.530 103 T N 0.744 115.290 114.554 -0.014 0.000 2.908 103 T HA 0.431 4.782 4.350 0.003 0.000 0.301 103 T C 0.696 175.307 174.700 -0.148 0.000 1.019 103 T CA 0.530 62.574 62.100 -0.093 0.000 1.152 103 T CB 1.102 69.956 68.868 -0.023 0.000 0.966 103 T HN 0.295 nan 8.240 nan 0.000 0.540 104 G N 2.656 111.204 108.800 -0.420 0.000 2.352 104 G HA2 0.218 4.180 3.960 0.003 0.000 0.283 104 G HA3 0.218 4.180 3.960 0.003 0.000 0.283 104 G C -1.801 172.801 174.900 -0.495 0.000 1.308 104 G CA -0.991 43.876 45.100 -0.388 0.000 0.892 104 G HN 0.581 nan 8.290 nan 0.000 0.504 105 E N -0.253 119.819 120.200 -0.213 0.000 2.227 105 E HA 0.528 4.880 4.350 0.003 0.000 0.282 105 E C -1.298 175.005 176.600 -0.495 0.000 1.015 105 E CA -0.169 56.106 56.400 -0.208 0.000 0.823 105 E CB 1.475 31.109 29.700 -0.111 0.000 1.081 105 E HN 0.391 nan 8.360 nan 0.000 0.396 106 Y N 1.583 121.634 120.300 -0.415 0.000 2.446 106 Y HA 0.410 4.962 4.550 0.003 0.000 0.345 106 Y C -0.619 175.034 175.900 -0.412 0.000 0.984 106 Y CA -0.870 57.112 58.100 -0.196 0.000 1.058 106 Y CB 1.239 39.715 38.460 0.027 0.000 1.220 106 Y HN 0.404 nan 8.280 nan 0.000 0.455 107 F N 1.871 121.975 119.950 0.256 0.000 2.507 107 F HA 0.518 5.047 4.527 0.003 0.000 0.325 107 F C -0.372 175.341 175.800 -0.145 0.000 1.116 107 F CA -1.274 56.768 58.000 0.071 0.000 0.930 107 F CB 1.287 40.300 39.000 0.022 0.000 1.146 107 F HN 0.495 nan 8.300 nan 0.000 0.447 108 c N 3.278 121.696 118.600 -0.304 0.000 2.281 108 c HA 0.846 5.418 4.570 0.003 0.000 0.325 108 c C -0.270 173.671 174.090 -0.248 0.000 1.282 108 c CA -1.121 54.739 56.329 -0.781 0.000 1.640 108 c CB -0.786 41.064 42.510 -1.099 0.000 2.288 108 c HN 0.738 nan 8.230 nan 0.000 0.507 109 I N 3.995 124.497 120.570 -0.114 0.000 2.382 109 I HA 0.321 4.493 4.170 0.003 0.000 0.286 109 I C -0.896 175.308 176.117 0.145 0.000 1.002 109 I CA -0.246 61.055 61.300 0.001 0.000 1.135 109 I CB 0.874 38.863 38.000 -0.019 0.000 1.288 109 I HN 0.596 nan 8.210 nan 0.000 0.448 110 Y N 5.241 125.457 120.300 -0.141 0.000 2.331 110 Y HA 0.372 4.925 4.550 0.005 0.000 0.338 110 Y C 0.437 176.268 175.900 -0.115 0.000 0.976 110 Y CA -0.885 57.172 58.100 -0.071 0.000 1.137 110 Y CB 0.637 39.054 38.460 -0.071 0.000 1.172 110 Y HN 0.413 nan 8.280 nan 0.000 0.478 111 H N 2.205 121.344 119.070 0.115 0.000 2.580 111 H HA 0.415 4.974 4.556 0.004 0.000 0.322 111 H C 0.181 175.574 175.328 0.109 0.000 1.082 111 H CA 0.013 56.121 56.048 0.099 0.000 1.383 111 H CB 1.370 31.157 29.762 0.041 0.000 1.450 111 H HN 0.623 nan 8.280 nan 0.000 0.505 112 T N 0.486 115.177 114.554 0.227 0.000 2.903 112 T HA 0.351 4.703 4.350 0.003 0.000 0.299 112 T C -1.298 173.525 174.700 0.205 0.000 1.093 112 T CA -0.942 61.281 62.100 0.204 0.000 1.002 112 T CB 2.085 71.085 68.868 0.220 0.000 1.127 112 T HN 0.499 nan 8.240 nan 0.000 0.488 113 Y N 3.372 123.716 120.300 0.073 0.000 2.341 113 Y HA 0.564 5.117 4.550 0.004 0.000 0.338 113 Y C -2.112 173.817 175.900 0.049 0.000 0.965 113 Y CA -2.460 55.672 58.100 0.053 0.000 1.108 113 Y CB 2.663 41.142 38.460 0.032 0.000 1.180 113 Y HN 0.495 nan 8.280 nan 0.000 0.458 114 P HA 0.083 nan 4.420 nan 0.000 0.261 114 P C 0.089 177.201 177.300 -0.312 0.000 1.268 114 P CA 0.566 63.131 63.100 -0.891 0.000 0.833 114 P CB 0.713 31.931 31.700 -0.803 0.000 1.231 115 D N 0.560 120.892 120.400 -0.113 0.000 2.178 115 D HA 0.047 4.689 4.640 0.003 0.000 0.201 115 D C 1.589 177.851 176.300 -0.064 0.000 0.980 115 D CA 1.905 55.886 54.000 -0.032 0.000 0.842 115 D CB -0.438 40.452 40.800 0.151 0.000 0.948 115 D HN 0.267 nan 8.370 nan 0.000 0.472 116 G N -0.938 107.861 108.800 -0.003 0.000 2.512 116 G HA2 -0.185 3.777 3.960 0.003 0.000 0.210 116 G HA3 -0.185 3.777 3.960 0.003 0.000 0.210 116 G C -0.413 174.479 174.900 -0.013 0.000 1.295 116 G CA -0.248 44.842 45.100 -0.017 0.000 0.934 116 G HN 0.134 nan 8.290 nan 0.000 0.554 117 T N 1.040 115.526 114.554 -0.113 0.000 2.806 117 T HA 0.600 4.952 4.350 0.003 0.000 0.290 117 T C -0.669 173.924 174.700 -0.178 0.000 0.966 117 T CA 0.359 62.373 62.100 -0.145 0.000 1.060 117 T CB 0.855 69.574 68.868 -0.248 0.000 0.927 117 T HN 0.461 nan 8.240 nan 0.000 0.485 118 Y N 0.924 121.150 120.300 -0.123 0.000 2.429 118 Y HA 0.510 5.062 4.550 0.003 0.000 0.342 118 Y C 0.785 176.601 175.900 -0.140 0.000 1.004 118 Y CA -0.913 57.114 58.100 -0.121 0.000 1.075 118 Y CB 2.086 40.464 38.460 -0.136 0.000 1.214 118 Y HN 0.493 nan 8.280 nan 0.000 0.455 119 T N 2.019 116.593 114.554 0.032 0.000 2.841 119 T HA 0.569 4.920 4.350 0.003 0.000 0.285 119 T C -0.075 174.641 174.700 0.026 0.000 0.991 119 T CA -0.850 61.255 62.100 0.009 0.000 0.966 119 T CB 1.332 70.206 68.868 0.009 0.000 0.962 119 T HN 0.878 nan 8.240 nan 0.000 0.438 120 G N 1.536 110.328 108.800 -0.014 0.000 2.454 120 G HA2 0.723 4.685 3.960 0.003 0.000 0.329 120 G HA3 0.723 4.685 3.960 0.003 0.000 0.329 120 G C -1.079 173.857 174.900 0.061 0.000 1.177 120 G CA -0.825 44.272 45.100 -0.005 0.000 0.951 120 G HN 0.699 nan 8.290 nan 0.000 0.485 121 R N 0.878 121.397 120.500 0.031 0.000 2.561 121 R HA 0.614 4.956 4.340 0.003 0.000 0.297 121 R C -1.438 174.843 176.300 -0.030 0.000 0.969 121 R CA -0.691 55.358 56.100 -0.086 0.000 0.879 121 R CB 1.386 31.665 30.300 -0.035 0.000 1.178 121 R HN 0.411 nan 8.270 nan 0.000 0.445 122 I N 4.743 125.294 120.570 -0.032 0.000 2.436 122 I HA 0.330 4.502 4.170 0.003 0.000 0.289 122 I C -0.927 175.245 176.117 0.093 0.000 1.010 122 I CA -0.877 60.464 61.300 0.068 0.000 1.098 122 I CB 1.906 39.973 38.000 0.112 0.000 1.266 122 I HN 0.554 nan 8.210 nan 0.000 0.434 123 F N 7.486 127.439 119.950 0.004 0.000 2.410 123 F HA 0.546 5.075 4.527 0.004 0.000 0.349 123 F C -0.771 175.055 175.800 0.044 0.000 1.117 123 F CA -0.662 57.356 58.000 0.030 0.000 1.104 123 F CB 1.191 40.196 39.000 0.007 0.000 1.122 123 F HN 0.285 nan 8.300 nan 0.000 0.483 124 L N 6.490 127.339 121.223 -0.624 0.000 2.313 124 L HA 0.440 4.781 4.340 0.003 0.000 0.283 124 L C -0.924 175.641 176.870 -0.508 0.000 1.013 124 L CA -0.224 54.377 54.840 -0.399 0.000 0.816 124 L CB 1.408 43.285 42.059 -0.305 0.000 1.236 124 L HN 0.697 nan 8.230 nan 0.000 0.419 125 E N 4.193 124.316 120.200 -0.129 0.000 2.158 125 E HA 0.540 4.892 4.350 0.003 0.000 0.271 125 E C -1.724 174.868 176.600 -0.013 0.000 0.911 125 E CA -0.726 55.681 56.400 0.013 0.000 0.767 125 E CB 1.646 31.461 29.700 0.192 0.000 1.120 125 E HN 0.544 nan 8.360 nan 0.000 0.405 126 V N 6.171 126.076 119.914 -0.016 0.000 2.417 126 V HA 0.388 4.510 4.120 0.003 0.000 0.291 126 V C -0.242 175.855 176.094 0.006 0.000 1.024 126 V CA -0.642 61.648 62.300 -0.017 0.000 0.861 126 V CB 1.159 32.964 31.823 -0.029 0.000 0.985 126 V HN 0.605 nan 8.190 nan 0.000 0.436 127 L N 3.283 124.509 121.223 0.005 0.000 2.322 127 L HA 0.604 4.946 4.340 0.003 0.000 0.269 127 L C 1.292 178.164 176.870 0.005 0.000 1.012 127 L CA -0.535 54.312 54.840 0.012 0.000 0.815 127 L CB 1.302 43.369 42.059 0.014 0.000 1.295 127 L HN 0.492 nan 8.230 nan 0.000 0.438 128 E N 0.553 120.758 120.200 0.007 0.000 2.028 128 E HA -0.025 4.327 4.350 0.003 0.000 0.190 128 E C 0.519 177.120 176.600 0.002 0.000 0.984 128 E CA 0.700 57.102 56.400 0.004 0.000 0.800 128 E CB -0.190 29.514 29.700 0.007 0.000 0.758 128 E HN 0.729 nan 8.360 nan 0.000 0.448 129 S N 0.000 115.702 115.700 0.004 0.000 2.498 129 S HA 0.000 4.472 4.470 0.003 0.000 0.327 129 S CA 0.000 58.202 58.200 0.003 0.000 1.107 129 S CB 0.000 63.201 63.200 0.002 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517