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 3f6u_1_L DATA FIRST_RESID 49 DATA SEQUENCE QcLVLPLEHP cASLccGHGT cIDGIGSFSc DcRSGWEGRF cQREVSFLNc DATA SEQUENCE SLDNGGcTHY cLEEVGWRRc ScAPGYKLGD DLLQcHPAVK FPCGRPWK 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 49 Q HA 0.000 nan 4.340 nan 0.000 0.214 49 Q C 0.000 176.002 176.000 0.003 0.000 1.003 49 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 49 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 50 c N 0.515 119.113 118.600 -0.003 0.000 2.470 50 c HA 0.635 5.205 4.570 0.000 0.000 0.341 50 c C 0.420 174.496 174.090 -0.024 0.000 1.190 50 c CA -0.881 55.459 56.329 0.019 0.000 1.904 50 c CB 0.650 43.186 42.510 0.043 0.000 2.354 50 c HN 0.529 nan 8.230 nan 0.000 0.509 51 L N 2.133 123.331 121.223 -0.041 0.000 2.417 51 L HA 0.379 4.719 4.340 0.000 0.000 0.268 51 L C 0.189 176.961 176.870 -0.163 0.000 1.158 51 L CA -0.427 54.362 54.840 -0.085 0.000 0.819 51 L CB 0.006 42.026 42.059 -0.065 0.000 1.112 51 L HN 0.568 nan 8.230 nan 0.000 0.458 52 V N 1.611 121.456 119.914 -0.115 0.000 2.485 52 V HA 0.241 4.361 4.120 0.000 0.000 0.287 52 V C -0.010 175.976 176.094 -0.180 0.000 1.022 52 V CA -0.573 61.659 62.300 -0.113 0.000 1.067 52 V CB -0.030 31.755 31.823 -0.064 0.000 0.967 52 V HN 0.584 nan 8.190 nan 0.000 0.479 53 L N 3.219 124.304 121.223 -0.230 0.000 2.333 53 L HA 0.751 5.091 4.340 0.000 0.000 0.269 53 L C -1.533 175.250 176.870 -0.146 0.000 1.010 53 L CA -1.806 52.884 54.840 -0.250 0.000 0.818 53 L CB 0.942 42.709 42.059 -0.487 0.000 1.306 53 L HN 0.329 nan 8.230 nan 0.000 0.430 54 P HA 0.127 nan 4.420 nan 0.000 0.263 54 P C -0.706 176.548 177.300 -0.077 0.000 1.386 54 P CA 0.460 63.516 63.100 -0.074 0.000 0.797 54 P CB -0.221 31.454 31.700 -0.041 0.000 1.381 55 L N -1.425 119.736 121.223 -0.104 0.000 2.341 55 L HA 0.469 4.809 4.340 0.000 0.000 0.267 55 L C 0.408 177.123 176.870 -0.258 0.000 1.009 55 L CA -1.401 53.377 54.840 -0.104 0.000 0.819 55 L CB 1.697 43.750 42.059 -0.010 0.000 1.323 55 L HN -0.223 nan 8.230 nan 0.000 0.425 56 E N 0.395 120.451 120.200 -0.240 0.000 2.408 56 E HA 0.265 4.615 4.350 0.000 0.000 0.259 56 E C -1.186 175.151 176.600 -0.439 0.000 1.110 56 E CA -0.168 56.000 56.400 -0.386 0.000 0.929 56 E CB 0.453 30.031 29.700 -0.204 0.000 0.971 56 E HN 0.545 nan 8.360 nan 0.000 0.438 57 H N -1.206 117.739 119.070 -0.208 0.000 2.946 57 H HA 0.244 4.800 4.556 0.000 0.000 0.365 57 H C -2.173 172.871 175.328 -0.474 0.000 1.197 57 H CA -2.303 53.442 56.048 -0.506 0.000 1.131 57 H CB -0.347 29.045 29.762 -0.617 0.000 1.849 57 H HN 0.244 nan 8.280 nan 0.000 0.555 58 P HA -0.128 nan 4.420 nan 0.000 0.216 58 P C -0.036 177.156 177.300 -0.179 0.000 1.153 58 P CA 0.985 63.931 63.100 -0.256 0.000 0.858 58 P CB 0.111 31.648 31.700 -0.271 0.000 0.789 59 c N -1.465 116.978 118.600 -0.260 0.000 2.451 59 c HA 0.684 5.254 4.570 0.000 0.000 0.391 59 c C 2.274 176.230 174.090 -0.223 0.000 1.286 59 c CA -0.041 56.154 56.329 -0.223 0.000 1.935 59 c CB 0.931 43.279 42.510 -0.269 0.000 2.188 59 c HN 0.233 nan 8.230 nan 0.000 0.523 60 A N 0.555 123.263 122.820 -0.187 0.000 1.840 60 A HA 0.024 4.344 4.320 0.000 0.000 0.214 60 A C 1.472 178.920 177.584 -0.226 0.000 1.198 60 A CA 1.558 53.511 52.037 -0.140 0.000 0.608 60 A CB -0.945 17.990 19.000 -0.107 0.000 0.839 60 A HN 0.819 nan 8.150 nan 0.000 0.443 61 S N -1.013 114.540 115.700 -0.246 0.000 2.566 61 S HA 0.142 4.612 4.470 0.000 0.000 0.280 61 S C 1.133 175.483 174.600 -0.416 0.000 1.343 61 S CA 0.064 58.111 58.200 -0.256 0.000 1.036 61 S CB 0.490 63.566 63.200 -0.206 0.000 0.866 61 S HN 0.520 nan 8.310 nan 0.000 0.526 62 L N 4.213 125.226 121.223 -0.350 0.000 2.131 62 L HA 0.049 4.389 4.340 0.000 0.000 0.210 62 L C 1.784 178.605 176.870 -0.082 0.000 1.092 62 L CA 1.851 56.489 54.840 -0.337 0.000 0.759 62 L CB -0.488 41.537 42.059 -0.056 0.000 0.903 62 L HN 0.838 nan 8.230 nan 0.000 0.435 63 c N -1.328 117.229 118.600 -0.071 0.000 2.614 63 c HA 0.254 4.824 4.570 0.000 0.000 0.299 63 c C 1.497 175.507 174.090 -0.134 0.000 1.293 63 c CA -0.293 56.030 56.329 -0.010 0.000 1.713 63 c CB -2.181 40.327 42.510 -0.003 0.000 1.890 63 c HN 0.774 nan 8.230 nan 0.000 0.602 64 c N 0.282 118.734 118.600 -0.246 0.000 4.326 64 c HA -0.140 4.430 4.570 0.000 0.000 0.284 64 c C 1.698 175.347 174.090 -0.734 0.000 1.419 64 c CA 0.929 56.992 56.329 -0.443 0.000 1.920 64 c CB -2.528 39.740 42.510 -0.403 0.000 1.306 64 c HN 1.212 nan 8.230 nan 0.000 0.786 65 G N -0.499 108.038 108.800 -0.438 0.000 2.356 65 G HA2 -0.309 3.651 3.960 0.000 0.000 0.296 65 G HA3 -0.309 3.651 3.960 0.000 0.000 0.296 65 G C -0.006 174.659 174.900 -0.393 0.000 1.022 65 G CA 1.029 45.918 45.100 -0.351 0.000 0.961 65 G HN 0.972 nan 8.290 nan 0.000 0.510 66 H N -1.305 117.580 119.070 -0.308 0.000 3.078 66 H HA 0.467 5.023 4.556 0.000 0.000 0.263 66 H C 1.262 176.508 175.328 -0.136 0.000 1.177 66 H CA -0.022 55.762 56.048 -0.441 0.000 1.128 66 H CB 1.212 30.358 29.762 -1.026 0.000 1.623 66 H HN 0.769 nan 8.280 nan 0.000 0.592 67 G N 0.130 108.940 108.800 0.017 0.000 2.427 67 G HA2 0.390 4.350 3.960 0.000 0.000 0.306 67 G HA3 0.390 4.350 3.960 0.000 0.000 0.306 67 G C -1.223 173.686 174.900 0.014 0.000 1.280 67 G CA -0.239 44.887 45.100 0.043 0.000 0.837 67 G HN 0.113 nan 8.290 nan 0.000 0.482 68 T N -3.323 111.245 114.554 0.023 0.000 2.894 68 T HA 0.474 4.824 4.350 0.000 0.000 0.309 68 T C -0.758 173.960 174.700 0.029 0.000 1.208 68 T CA -0.541 61.569 62.100 0.017 0.000 1.016 68 T CB 1.345 70.220 68.868 0.012 0.000 1.192 68 T HN 0.903 nan 8.240 nan 0.000 0.491 69 c N 3.214 121.836 118.600 0.037 0.000 2.492 69 c HA 0.307 4.878 4.570 0.000 0.000 0.362 69 c C 1.416 175.531 174.090 0.042 0.000 1.207 69 c CA -0.866 55.496 56.329 0.056 0.000 1.626 69 c CB -2.306 40.257 42.510 0.089 0.000 2.239 69 c HN 0.910 nan 8.230 nan 0.000 0.547 70 I N 6.726 127.314 120.570 0.031 0.000 3.138 70 I HA -0.039 4.131 4.170 0.000 0.000 0.286 70 I C 0.950 177.082 176.117 0.025 0.000 1.194 70 I CA 0.196 61.508 61.300 0.020 0.000 1.392 70 I CB -0.202 37.804 38.000 0.010 0.000 1.476 70 I HN 0.695 nan 8.210 nan 0.000 0.579 71 D N 6.116 126.532 120.400 0.026 0.000 2.505 71 D HA 0.135 4.775 4.640 0.000 0.000 0.229 71 D C 0.122 176.437 176.300 0.024 0.000 1.215 71 D CA 0.594 54.611 54.000 0.029 0.000 0.880 71 D CB 0.862 41.675 40.800 0.022 0.000 1.228 71 D HN 0.679 nan 8.370 nan 0.000 0.497 72 G N -0.364 108.454 108.800 0.030 0.000 2.427 72 G HA2 0.282 4.242 3.960 0.000 0.000 0.306 72 G HA3 0.282 4.242 3.960 0.000 0.000 0.306 72 G C 0.790 175.707 174.900 0.029 0.000 1.280 72 G CA -0.243 44.871 45.100 0.023 0.000 0.837 72 G HN 0.427 nan 8.290 nan 0.000 0.482 73 I N 0.409 120.993 120.570 0.022 0.000 2.113 73 I HA 0.135 4.305 4.170 0.000 0.000 0.238 73 I C 2.060 178.201 176.117 0.039 0.000 1.070 73 I CA 2.071 63.386 61.300 0.024 0.000 1.332 73 I CB -0.084 37.925 38.000 0.014 0.000 1.044 73 I HN 0.665 nan 8.210 nan 0.000 0.402 74 G N -0.519 108.309 108.800 0.047 0.000 5.070 74 G HA2 0.269 4.229 3.960 0.000 0.000 0.249 74 G HA3 0.269 4.229 3.960 0.000 0.000 0.249 74 G C -0.187 174.780 174.900 0.111 0.000 0.931 74 G CA -0.164 44.984 45.100 0.080 0.000 0.753 74 G HN 0.164 nan 8.290 nan 0.000 0.320 75 S N -0.126 115.615 115.700 0.069 0.000 2.689 75 S HA 0.848 5.319 4.470 0.000 0.000 0.306 75 S C -1.130 173.513 174.600 0.073 0.000 1.104 75 S CA -0.604 57.574 58.200 -0.037 0.000 0.973 75 S CB 1.066 64.181 63.200 -0.142 0.000 1.121 75 S HN 0.633 nan 8.310 nan 0.000 0.523 76 F N -0.556 119.402 119.950 0.013 0.000 3.090 76 F HA 0.666 5.193 4.527 0.000 0.000 0.381 76 F C -0.555 175.253 175.800 0.014 0.000 1.231 76 F CA -0.749 57.261 58.000 0.018 0.000 1.177 76 F CB 0.068 39.088 39.000 0.034 0.000 1.598 76 F HN 0.244 nan 8.300 nan 0.000 0.589 77 S N 0.861 116.555 115.700 -0.010 0.000 2.621 77 S HA 0.644 5.114 4.470 0.000 0.000 0.302 77 S C -0.619 174.001 174.600 0.034 0.000 1.093 77 S CA -0.716 57.467 58.200 -0.028 0.000 1.017 77 S CB 1.756 64.904 63.200 -0.086 0.000 1.077 77 S HN 0.749 nan 8.310 nan 0.000 0.517 78 c N 1.617 120.232 118.600 0.024 0.000 2.388 78 c HA 0.422 4.992 4.570 0.000 0.000 0.362 78 c C 0.621 174.724 174.090 0.022 0.000 1.266 78 c CA -0.542 55.809 56.329 0.037 0.000 2.028 78 c CB -0.219 42.322 42.510 0.051 0.000 2.440 78 c HN 0.920 nan 8.230 nan 0.000 0.547 79 D N 1.908 122.325 120.400 0.028 0.000 2.485 79 D HA 0.294 4.934 4.640 0.000 0.000 0.229 79 D C -0.311 176.016 176.300 0.044 0.000 1.101 79 D CA -0.259 53.756 54.000 0.025 0.000 0.906 79 D CB 0.225 41.035 40.800 0.017 0.000 1.019 79 D HN 0.592 nan 8.370 nan 0.000 0.516 80 c N 3.686 122.326 118.600 0.065 0.000 2.632 80 c HA 0.267 4.837 4.570 0.000 0.000 0.415 80 c C 1.296 175.457 174.090 0.120 0.000 1.332 80 c CA -0.627 55.771 56.329 0.115 0.000 1.874 80 c CB -0.463 42.145 42.510 0.163 0.000 2.596 80 c HN 0.593 nan 8.230 nan 0.000 0.590 81 R N 1.656 122.246 120.500 0.150 0.000 2.924 81 R HA 0.051 4.391 4.340 0.000 0.000 0.272 81 R C 0.624 177.012 176.300 0.148 0.000 1.012 81 R CA 0.186 56.373 56.100 0.145 0.000 1.171 81 R CB 0.252 30.665 30.300 0.189 0.000 1.086 81 R HN 0.757 nan 8.270 nan 0.000 0.489 82 S N 0.045 115.766 115.700 0.035 0.000 2.533 82 S HA 0.280 4.750 4.470 0.000 0.000 0.282 82 S C 0.961 175.610 174.600 0.083 0.000 1.304 82 S CA 0.812 58.947 58.200 -0.110 0.000 1.063 82 S CB 1.093 63.984 63.200 -0.514 0.000 0.881 82 S HN 0.806 nan 8.310 nan 0.000 0.493 83 G N 2.624 111.473 108.800 0.082 0.000 2.194 83 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 83 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 83 G C -0.315 174.357 174.900 -0.379 0.000 0.987 83 G CA -0.345 44.754 45.100 -0.003 0.000 0.635 83 G HN 0.602 nan 8.290 nan 0.000 0.520 84 W N 1.210 122.518 121.300 0.013 0.000 2.647 84 W HA 0.702 5.363 4.660 0.001 0.000 0.353 84 W C 0.442 176.966 176.519 0.008 0.000 1.080 84 W CA -0.194 57.136 57.345 -0.026 0.000 1.208 84 W CB 1.170 30.590 29.460 -0.067 0.000 1.396 84 W HN 0.459 nan 8.180 nan 0.000 0.573 85 E N 0.747 121.116 120.200 0.282 0.000 2.447 85 E HA 0.745 5.095 4.350 0.000 0.000 0.279 85 E C -0.198 176.498 176.600 0.159 0.000 1.053 85 E CA -1.030 55.467 56.400 0.162 0.000 0.840 85 E CB 1.522 31.277 29.700 0.090 0.000 1.409 85 E HN 0.820 nan 8.360 nan 0.000 0.461 86 G N 0.220 109.070 108.800 0.084 0.000 2.612 86 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 86 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 86 G C 0.073 174.947 174.900 -0.043 0.000 1.274 86 G CA -0.040 45.089 45.100 0.048 0.000 0.849 86 G HN 0.727 nan 8.290 nan 0.000 0.595 87 R N -0.597 119.785 120.500 -0.196 0.000 2.096 87 R HA 0.060 4.400 4.340 0.000 0.000 0.235 87 R C 1.370 177.324 176.300 -0.577 0.000 1.127 87 R CA 2.316 58.110 56.100 -0.510 0.000 0.968 87 R CB -0.242 29.553 30.300 -0.841 0.000 0.861 87 R HN 0.534 nan 8.270 nan 0.000 0.440 88 F N -1.101 118.888 119.950 0.066 0.000 2.791 88 F HA 0.286 4.814 4.527 0.000 0.000 0.308 88 F C 0.144 175.966 175.800 0.037 0.000 1.138 88 F CA -0.734 57.288 58.000 0.037 0.000 1.294 88 F CB 0.375 39.385 39.000 0.017 0.000 0.975 88 F HN -0.010 nan 8.300 nan 0.000 0.512 89 c N 1.837 120.554 118.600 0.194 0.000 4.356 89 c HA -0.225 4.345 4.570 0.000 0.000 0.296 89 c C 2.303 176.556 174.090 0.272 0.000 1.424 89 c CA 1.053 57.516 56.329 0.224 0.000 2.000 89 c CB -2.236 40.366 42.510 0.152 0.000 1.262 89 c HN 0.742 nan 8.230 nan 0.000 0.789 90 Q N 0.453 120.441 119.800 0.313 0.000 2.402 90 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 90 Q C 0.773 177.044 176.000 0.452 0.000 0.919 90 Q CA 0.679 56.670 55.803 0.314 0.000 0.923 90 Q CB 0.144 29.044 28.738 0.270 0.000 1.048 90 Q HN 0.789 nan 8.270 nan 0.000 0.515 91 R N 1.361 122.116 120.500 0.425 0.000 2.357 91 R HA 0.357 4.697 4.340 0.000 0.000 0.296 91 R C -0.639 175.843 176.300 0.304 0.000 1.052 91 R CA -0.266 56.025 56.100 0.319 0.000 0.988 91 R CB 1.129 31.539 30.300 0.183 0.000 1.025 91 R HN 0.165 nan 8.270 nan 0.000 0.469 92 E N 2.052 122.250 120.200 -0.003 0.000 2.216 92 E HA 0.336 4.686 4.350 0.000 0.000 0.279 92 E C -1.495 174.953 176.600 -0.253 0.000 0.997 92 E CA -0.670 55.456 56.400 -0.456 0.000 0.817 92 E CB 1.661 30.984 29.700 -0.629 0.000 1.096 92 E HN 0.266 nan 8.360 nan 0.000 0.393 93 V N 4.098 123.853 119.914 -0.264 0.000 2.733 93 V HA 0.402 4.522 4.120 0.000 0.000 0.306 93 V C -1.033 175.019 176.094 -0.070 0.000 1.084 93 V CA -0.466 61.768 62.300 -0.110 0.000 0.905 93 V CB 2.045 33.851 31.823 -0.029 0.000 1.010 93 V HN 0.831 nan 8.190 nan 0.000 0.424 94 S N 5.830 121.490 115.700 -0.068 0.000 2.548 94 S HA 0.448 4.918 4.470 0.000 0.000 0.277 94 S C 0.087 174.704 174.600 0.029 0.000 1.315 94 S CA -0.016 58.129 58.200 -0.091 0.000 1.050 94 S CB 0.808 63.935 63.200 -0.122 0.000 0.918 94 S HN 1.234 nan 8.310 nan 0.000 0.497 95 F N 0.105 120.036 119.950 -0.032 0.000 2.706 95 F HA 0.486 5.013 4.527 0.000 0.000 0.313 95 F C 0.604 176.436 175.800 0.054 0.000 1.096 95 F CA -0.523 57.483 58.000 0.011 0.000 1.219 95 F CB -0.211 38.792 39.000 0.006 0.000 1.051 95 F HN 0.452 nan 8.300 nan 0.000 0.568 96 L N 0.770 121.750 121.223 -0.405 0.000 2.515 96 L HA 0.290 4.630 4.340 0.000 0.000 0.223 96 L C -0.125 176.685 176.870 -0.100 0.000 1.079 96 L CA 0.134 54.837 54.840 -0.227 0.000 0.857 96 L CB -0.126 41.693 42.059 -0.400 0.000 1.050 96 L HN 0.376 nan 8.230 nan 0.000 0.476 97 N N -3.429 115.202 118.700 -0.114 0.000 2.972 97 N HA 0.182 4.922 4.740 0.000 0.000 0.262 97 N C -0.589 174.892 175.510 -0.048 0.000 1.478 97 N CA -0.718 52.285 53.050 -0.079 0.000 0.841 97 N CB 0.984 39.410 38.487 -0.102 0.000 1.512 97 N HN -0.239 nan 8.380 nan 0.000 0.548 98 c N 0.315 118.893 118.600 -0.036 0.000 2.525 98 c HA 0.321 4.891 4.570 0.000 0.000 0.313 98 c C 1.735 175.808 174.090 -0.029 0.000 1.311 98 c CA 0.111 56.429 56.329 -0.017 0.000 1.725 98 c CB -2.053 40.454 42.510 -0.005 0.000 1.926 98 c HN 0.800 nan 8.230 nan 0.000 0.595 99 S N -0.374 115.296 115.700 -0.050 0.000 2.593 99 S HA 0.274 4.745 4.470 0.000 0.000 0.217 99 S C 0.189 174.759 174.600 -0.050 0.000 0.966 99 S CA 0.379 58.548 58.200 -0.051 0.000 0.914 99 S CB -0.115 63.047 63.200 -0.063 0.000 0.776 99 S HN 0.597 nan 8.310 nan 0.000 0.523 100 L N 2.307 123.500 121.223 -0.050 0.000 2.471 100 L HA 0.357 4.697 4.340 0.000 0.000 0.263 100 L C -0.735 176.116 176.870 -0.033 0.000 0.985 100 L CA -0.334 54.474 54.840 -0.054 0.000 0.868 100 L CB 1.465 43.468 42.059 -0.093 0.000 1.203 100 L HN 0.138 nan 8.230 nan 0.000 0.429 101 D N 2.710 123.099 120.400 -0.018 0.000 2.746 101 D HA -0.258 4.382 4.640 0.000 0.000 0.236 101 D C 0.655 176.956 176.300 0.003 0.000 1.129 101 D CA 1.101 55.099 54.000 -0.004 0.000 0.691 101 D CB -0.686 40.112 40.800 -0.003 0.000 1.077 101 D HN 0.805 nan 8.370 nan 0.000 0.432 102 N N -0.876 117.826 118.700 0.004 0.000 2.714 102 N HA -0.210 4.530 4.740 0.000 0.000 0.250 102 N C 1.079 176.602 175.510 0.023 0.000 1.117 102 N CA 2.604 55.663 53.050 0.016 0.000 0.719 102 N CB -1.280 37.223 38.487 0.028 0.000 1.081 102 N HN 1.365 nan 8.380 nan 0.000 0.557 103 G N -2.430 106.380 108.800 0.017 0.000 2.179 103 G HA2 -0.060 3.900 3.960 0.000 0.000 0.260 103 G HA3 -0.060 3.900 3.960 0.000 0.000 0.260 103 G C 1.717 176.644 174.900 0.045 0.000 0.977 103 G CA 0.965 46.086 45.100 0.035 0.000 0.641 103 G HN 1.725 nan 8.290 nan 0.000 0.533 104 G N -1.808 107.008 108.800 0.027 0.000 2.253 104 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 104 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 104 G C 0.956 175.859 174.900 0.004 0.000 0.998 104 G CA 0.780 45.891 45.100 0.019 0.000 0.621 104 G HN 1.711 nan 8.290 nan 0.000 0.524 105 c N 1.157 119.764 118.600 0.012 0.000 2.679 105 c HA 0.517 5.087 4.570 0.000 0.000 0.417 105 c C 2.139 176.212 174.090 -0.027 0.000 1.302 105 c CA 0.822 57.148 56.329 -0.006 0.000 1.973 105 c CB 0.709 43.235 42.510 0.028 0.000 2.715 105 c HN 0.508 nan 8.230 nan 0.000 0.628 106 T N -0.378 114.120 114.554 -0.093 0.000 3.009 106 T HA 0.008 4.358 4.350 0.000 0.000 0.258 106 T C 1.244 175.930 174.700 -0.024 0.000 1.063 106 T CA 1.279 63.304 62.100 -0.126 0.000 1.139 106 T CB -0.065 68.638 68.868 -0.275 0.000 0.890 106 T HN 0.781 nan 8.240 nan 0.000 0.471 107 H N -1.738 117.205 119.070 -0.213 0.000 3.977 107 H HA 0.293 4.849 4.556 -0.000 0.000 0.161 107 H C -0.513 174.758 175.328 -0.095 0.000 1.259 107 H CA -0.614 55.251 56.048 -0.306 0.000 1.319 107 H CB 0.557 29.921 29.762 -0.663 0.000 1.481 107 H HN 0.023 nan 8.280 nan 0.000 0.404 108 Y N 0.494 120.856 120.300 0.104 0.000 2.352 108 Y HA 0.335 4.885 4.550 0.000 0.000 0.326 108 Y C -0.093 175.826 175.900 0.031 0.000 1.166 108 Y CA -1.650 56.476 58.100 0.044 0.000 1.182 108 Y CB 1.066 39.548 38.460 0.037 0.000 1.216 108 Y HN 0.230 nan 8.280 nan 0.000 0.474 109 c N 5.498 124.212 118.600 0.190 0.000 2.369 109 c HA 0.814 5.384 4.570 0.000 0.000 0.322 109 c C -0.900 173.238 174.090 0.080 0.000 1.258 109 c CA -0.872 55.523 56.329 0.110 0.000 1.487 109 c CB -1.101 41.452 42.510 0.072 0.000 2.165 109 c HN 0.766 nan 8.230 nan 0.000 0.483 110 L N 5.999 127.267 121.223 0.075 0.000 2.333 110 L HA 0.520 4.860 4.340 0.000 0.000 0.280 110 L C -0.077 176.800 176.870 0.013 0.000 1.004 110 L CA -0.302 54.560 54.840 0.037 0.000 0.820 110 L CB 1.497 43.586 42.059 0.051 0.000 1.247 110 L HN 0.621 nan 8.230 nan 0.000 0.416 111 E N 3.496 123.676 120.200 -0.033 0.000 2.180 111 E HA 0.205 4.555 4.350 0.000 0.000 0.283 111 E C -0.579 175.929 176.600 -0.153 0.000 1.061 111 E CA -0.510 55.840 56.400 -0.085 0.000 0.861 111 E CB 1.365 31.013 29.700 -0.086 0.000 1.056 111 E HN 0.414 nan 8.360 nan 0.000 0.407 112 E N 1.824 121.859 120.200 -0.275 0.000 2.790 112 E HA 0.098 4.448 4.350 0.000 0.000 0.256 112 E C 1.440 177.721 176.600 -0.532 0.000 1.246 112 E CA -0.498 55.612 56.400 -0.483 0.000 1.041 112 E CB 0.672 29.819 29.700 -0.923 0.000 1.272 112 E HN 0.174 nan 8.360 nan 0.000 0.603 113 V N -0.008 119.520 119.914 -0.644 0.000 2.216 113 V HA -0.139 3.981 4.120 0.000 0.000 0.243 113 V C 1.714 177.567 176.094 -0.401 0.000 1.044 113 V CA 2.435 64.465 62.300 -0.450 0.000 0.995 113 V CB -0.794 30.843 31.823 -0.309 0.000 0.633 113 V HN 0.803 nan 8.190 nan 0.000 0.446 114 G N -1.240 107.259 108.800 -0.501 0.000 3.393 114 G HA2 0.358 4.318 3.960 0.000 0.000 0.255 114 G HA3 0.358 4.318 3.960 0.000 0.000 0.255 114 G C -0.139 174.831 174.900 0.117 0.000 1.097 114 G CA -0.026 45.010 45.100 -0.106 0.000 0.780 114 G HN 0.690 nan 8.290 nan 0.000 0.540 115 W N -0.017 121.283 121.300 0.000 0.000 3.025 115 W HA 0.765 5.425 4.660 0.000 0.000 0.343 115 W C -0.696 175.827 176.519 0.008 0.000 1.246 115 W CA -1.934 55.420 57.345 0.016 0.000 1.178 115 W CB 0.603 30.096 29.460 0.056 0.000 1.463 115 W HN 0.085 nan 8.180 nan 0.000 0.578 116 R N 1.540 122.203 120.500 0.272 0.000 2.532 116 R HA 0.829 5.169 4.340 0.000 0.000 0.295 116 R C -0.498 176.012 176.300 0.351 0.000 0.968 116 R CA -0.920 55.295 56.100 0.191 0.000 0.916 116 R CB 1.704 32.073 30.300 0.116 0.000 1.124 116 R HN 0.704 nan 8.270 nan 0.000 0.463 117 R N 1.284 121.955 120.500 0.285 0.000 2.750 117 R HA 0.599 4.939 4.340 0.000 0.000 0.281 117 R C -1.107 175.282 176.300 0.147 0.000 0.972 117 R CA -0.884 55.355 56.100 0.232 0.000 0.912 117 R CB 1.246 31.707 30.300 0.269 0.000 1.187 117 R HN 0.647 nan 8.270 nan 0.000 0.464 118 c N 1.764 120.429 118.600 0.108 0.000 2.459 118 c HA 0.648 5.218 4.570 0.000 0.000 0.374 118 c C 0.819 174.960 174.090 0.085 0.000 1.241 118 c CA -0.123 56.256 56.329 0.083 0.000 2.352 118 c CB 0.852 43.383 42.510 0.036 0.000 2.490 118 c HN 1.002 nan 8.230 nan 0.000 0.583 119 S N 0.427 116.191 115.700 0.106 0.000 2.998 119 S HA 0.826 5.296 4.470 0.000 0.000 0.323 119 S C -1.023 173.570 174.600 -0.012 0.000 1.141 119 S CA -0.581 57.672 58.200 0.087 0.000 0.873 119 S CB 0.791 64.083 63.200 0.153 0.000 1.315 119 S HN 0.799 nan 8.310 nan 0.000 0.637 120 c N 0.785 119.376 118.600 -0.015 0.000 2.898 120 c HA 0.920 5.490 4.570 0.000 0.000 0.304 120 c C 0.527 174.550 174.090 -0.110 0.000 1.237 120 c CA -0.627 55.628 56.329 -0.123 0.000 1.529 120 c CB 1.023 43.519 42.510 -0.023 0.000 2.021 120 c HN 1.156 nan 8.230 nan 0.000 0.474 121 A N 2.462 125.171 122.820 -0.185 0.000 2.477 121 A HA 0.522 4.842 4.320 0.000 0.000 0.246 121 A C -2.442 175.284 177.584 0.236 0.000 1.078 121 A CA -0.539 51.451 52.037 -0.078 0.000 0.770 121 A CB -0.665 18.137 19.000 -0.330 0.000 1.011 121 A HN 0.721 nan 8.150 nan 0.000 0.494 122 P HA -0.016 nan 4.420 nan 0.000 0.258 122 P C 1.134 178.582 177.300 0.246 0.000 1.136 122 P CA 2.542 65.764 63.100 0.203 0.000 0.761 122 P CB 0.156 31.953 31.700 0.162 0.000 0.724 123 G N 1.436 110.334 108.800 0.163 0.000 2.195 123 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 123 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 123 G C -0.319 174.541 174.900 -0.067 0.000 0.984 123 G CA -0.432 44.702 45.100 0.056 0.000 0.633 123 G HN 0.452 nan 8.290 nan 0.000 0.525 124 Y N 0.810 121.154 120.300 0.072 0.000 2.420 124 Y HA 0.704 5.254 4.550 -0.000 0.000 0.334 124 Y C 0.756 176.669 175.900 0.021 0.000 1.094 124 Y CA -0.663 57.467 58.100 0.050 0.000 1.126 124 Y CB 1.445 39.942 38.460 0.062 0.000 1.217 124 Y HN 0.014 nan 8.280 nan 0.000 0.462 125 K N 1.728 122.215 120.400 0.146 0.000 2.221 125 K HA 0.521 4.841 4.320 0.000 0.000 0.243 125 K C -1.548 175.088 176.600 0.060 0.000 0.968 125 K CA -1.201 55.143 56.287 0.095 0.000 0.846 125 K CB 1.953 34.502 32.500 0.081 0.000 1.141 125 K HN 0.402 nan 8.250 nan 0.000 0.434 126 L N 1.767 123.011 121.223 0.036 0.000 2.276 126 L HA 0.312 4.652 4.340 0.000 0.000 0.286 126 L C 0.415 177.322 176.870 0.062 0.000 1.061 126 L CA 0.416 55.256 54.840 -0.000 0.000 0.807 126 L CB 0.913 42.972 42.059 -0.000 0.000 1.177 126 L HN 0.764 nan 8.230 nan 0.000 0.429 127 G N 3.033 111.895 108.800 0.104 0.000 2.525 127 G HA2 0.048 4.008 3.960 0.000 0.000 0.276 127 G HA3 0.048 4.008 3.960 0.000 0.000 0.276 127 G C 0.378 175.320 174.900 0.071 0.000 1.388 127 G CA 0.082 45.283 45.100 0.169 0.000 1.050 127 G HN 0.767 nan 8.290 nan 0.000 0.520 128 D N -1.004 119.431 120.400 0.059 0.000 2.249 128 D HA -0.084 4.556 4.640 0.000 0.000 0.205 128 D C 1.643 177.948 176.300 0.009 0.000 0.962 128 D CA 0.774 54.786 54.000 0.020 0.000 0.860 128 D CB 0.001 40.806 40.800 0.007 0.000 0.955 128 D HN 0.400 nan 8.370 nan 0.000 0.505 129 D N 1.183 121.595 120.400 0.020 0.000 2.263 129 D HA -0.216 4.424 4.640 0.000 0.000 0.193 129 D C 1.300 177.595 176.300 -0.008 0.000 1.013 129 D CA 0.874 54.878 54.000 0.006 0.000 0.892 129 D CB -0.009 40.801 40.800 0.016 0.000 0.909 129 D HN 0.131 nan 8.370 nan 0.000 0.449 130 L N -2.224 118.995 121.223 -0.006 0.000 4.367 130 L HA -0.307 4.033 4.340 0.000 0.000 0.424 130 L C 0.896 177.757 176.870 -0.014 0.000 1.152 130 L CA 0.160 54.995 54.840 -0.009 0.000 0.974 130 L CB -1.529 40.522 42.059 -0.013 0.000 2.012 130 L HN 0.322 nan 8.230 nan 0.000 0.922 131 L N -1.996 119.207 121.223 -0.032 0.000 2.641 131 L HA 0.173 4.513 4.340 0.000 0.000 0.207 131 L C 1.111 177.915 176.870 -0.111 0.000 1.049 131 L CA 0.090 54.902 54.840 -0.047 0.000 0.866 131 L CB 0.206 42.245 42.059 -0.033 0.000 1.264 131 L HN 0.169 nan 8.230 nan 0.000 0.483 132 Q N 0.059 119.773 119.800 -0.144 0.000 2.259 132 Q HA 0.328 4.668 4.340 0.000 0.000 0.246 132 Q C -1.062 174.675 176.000 -0.439 0.000 0.920 132 Q CA -0.290 55.334 55.803 -0.298 0.000 0.895 132 Q CB 2.064 30.612 28.738 -0.316 0.000 1.220 132 Q HN 0.259 nan 8.270 nan 0.000 0.439 133 c N 2.862 121.105 118.600 -0.596 0.000 2.376 133 c HA 0.559 5.129 4.570 0.000 0.000 0.335 133 c C -0.500 173.264 174.090 -0.544 0.000 1.229 133 c CA -0.742 55.273 56.329 -0.524 0.000 1.867 133 c CB 0.156 42.179 42.510 -0.811 0.000 2.319 133 c HN 0.753 nan 8.230 nan 0.000 0.515 134 H N 0.682 119.803 119.070 0.084 0.000 2.821 134 H HA 0.373 4.929 4.556 0.000 0.000 0.373 134 H C -2.630 172.723 175.328 0.041 0.000 1.165 134 H CA -1.782 54.324 56.048 0.096 0.000 1.154 134 H CB 1.366 31.133 29.762 0.008 0.000 1.765 134 H HN 0.284 nan 8.280 nan 0.000 0.549 135 P HA 0.030 nan 4.420 nan 0.000 0.262 135 P C -0.141 177.064 177.300 -0.159 0.000 1.182 135 P CA 0.163 63.042 63.100 -0.368 0.000 0.761 135 P CB 0.504 32.049 31.700 -0.260 0.000 0.795 136 A N 3.030 125.751 122.820 -0.166 0.000 2.637 136 A HA 0.466 4.786 4.320 0.000 0.000 0.293 136 A C 0.215 177.759 177.584 -0.067 0.000 1.216 136 A CA -0.145 51.851 52.037 -0.069 0.000 0.956 136 A CB -0.213 18.777 19.000 -0.017 0.000 1.174 136 A HN 0.401 nan 8.150 nan 0.000 0.525 137 V N -4.998 114.857 119.914 -0.098 0.000 3.202 137 V HA 0.558 4.679 4.120 0.000 0.000 0.306 137 V C 0.837 176.873 176.094 -0.097 0.000 1.283 137 V CA -0.800 61.464 62.300 -0.061 0.000 1.065 137 V CB 1.495 33.310 31.823 -0.014 0.000 1.079 137 V HN -0.075 nan 8.190 nan 0.000 0.448 138 K N -0.230 120.083 120.400 -0.145 0.000 2.167 138 K HA 0.236 4.556 4.320 0.000 0.000 0.203 138 K C -0.130 176.023 176.600 -0.745 0.000 1.052 138 K CA 1.450 57.469 56.287 -0.447 0.000 0.956 138 K CB -0.185 31.979 32.500 -0.560 0.000 0.735 138 K HN 0.699 nan 8.250 nan 0.000 0.451 139 F N 2.238 122.225 119.950 0.061 0.000 2.622 139 F HA 0.299 4.826 4.527 -0.000 0.000 0.338 139 F C -2.155 173.763 175.800 0.197 0.000 1.334 139 F CA -2.453 55.619 58.000 0.120 0.000 1.179 139 F CB 0.966 39.869 39.000 -0.161 0.000 1.471 139 F HN -0.131 nan 8.300 nan 0.000 0.576 140 P HA 0.097 nan 4.420 nan 0.000 0.272 140 P C 0.165 177.641 177.300 0.294 0.000 1.223 140 P CA -0.318 62.816 63.100 0.057 0.000 0.784 140 P CB 0.799 32.257 31.700 -0.404 0.000 0.923 141 C N -0.373 119.118 119.300 0.318 0.000 2.727 141 C HA 0.556 5.016 4.460 0.000 0.000 0.401 141 C C 1.633 176.800 174.990 0.296 0.000 1.294 141 C CA 0.459 59.653 59.018 0.293 0.000 2.134 141 C CB -1.077 26.797 27.740 0.223 0.000 2.724 141 C HN 0.999 nan 8.230 nan 0.000 0.677 142 G N 1.630 110.547 108.800 0.194 0.000 2.179 142 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 142 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 142 G C -0.053 174.909 174.900 0.104 0.000 1.010 142 G CA 0.755 45.925 45.100 0.118 0.000 0.736 142 G HN 1.169 nan 8.290 nan 0.000 0.513 143 R N 0.665 121.238 120.500 0.122 0.000 2.575 143 R HA 0.463 4.803 4.340 0.000 0.000 0.292 143 R C -2.398 173.845 176.300 -0.093 0.000 1.246 143 R CA -1.491 54.596 56.100 -0.023 0.000 0.973 143 R CB 2.080 32.326 30.300 -0.091 0.000 1.187 143 R HN 0.159 nan 8.270 nan 0.000 0.478 144 P HA -0.011 nan 4.420 nan 0.000 0.271 144 P C -0.562 176.659 177.300 -0.133 0.000 1.218 144 P CA -0.127 63.006 63.100 0.056 0.000 0.780 144 P CB 0.749 32.485 31.700 0.060 0.000 0.901 145 W N 3.628 124.976 121.300 0.080 0.000 2.226 145 W HA 0.190 4.850 4.660 -0.000 0.000 0.379 145 W C 0.557 177.108 176.519 0.052 0.000 0.923 145 W CA -0.179 57.210 57.345 0.073 0.000 1.524 145 W CB 0.482 30.005 29.460 0.106 0.000 1.552 145 W HN 0.306 nan 8.180 nan 0.000 0.337 146 K N 0.000 120.442 120.400 0.069 0.000 2.780 146 K HA 0.000 4.320 4.320 0.000 0.000 0.191 146 K CA 0.000 56.326 56.287 0.065 0.000 0.838 146 K CB 0.000 32.511 32.500 0.018 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543