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 1qfk_1_L DATA FIRST_RESID 49 DATA SEQUENCE QcASSPcQNG GScKDQLQSY IcFcLPAFEG RNcETHKDDQ LIcVNENGGc DATA SEQUENCE EQYcSDHTGT KRScRcHEGY SLLADGVScT PTVEYPCGKI PILEKR 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 0.000 175.947 176.000 -0.088 0.000 1.003 49 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 49 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 50 c N 1.502 120.058 118.600 -0.073 0.000 2.539 50 c HA 0.383 4.953 4.570 -0.000 0.000 0.271 50 c C 2.378 176.397 174.090 -0.119 0.000 1.412 50 c CA 0.861 57.111 56.329 -0.132 0.000 1.729 50 c CB -1.205 41.273 42.510 -0.052 0.000 1.739 50 c HN 0.673 nan 8.230 nan 0.000 0.570 51 A N 0.832 123.599 122.820 -0.088 0.000 1.873 51 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 51 A C 2.218 179.749 177.584 -0.089 0.000 1.186 51 A CA 1.996 53.992 52.037 -0.069 0.000 0.616 51 A CB -0.809 18.164 19.000 -0.046 0.000 0.823 51 A HN 0.640 nan 8.150 nan 0.000 0.442 52 S N -0.035 115.596 115.700 -0.115 0.000 2.803 52 S HA 0.123 4.593 4.470 -0.000 0.000 0.226 52 S C 0.388 174.904 174.600 -0.140 0.000 0.962 52 S CA 0.706 58.837 58.200 -0.114 0.000 0.968 52 S CB -1.166 61.971 63.200 -0.105 0.000 0.786 52 S HN 0.691 nan 8.310 nan 0.000 0.527 53 S N 2.619 118.225 115.700 -0.156 0.000 3.242 53 S HA -0.063 4.407 4.470 -0.000 0.000 0.357 53 S C -1.481 173.014 174.600 -0.175 0.000 0.897 53 S CA 0.610 58.718 58.200 -0.152 0.000 1.349 53 S CB -0.754 62.388 63.200 -0.097 0.000 0.981 53 S HN 0.670 nan 8.310 nan 0.000 0.558 54 P HA 0.157 nan 4.420 nan 0.000 0.222 54 P C 0.130 177.352 177.300 -0.130 0.000 1.157 54 P CA 0.152 63.102 63.100 -0.249 0.000 0.816 54 P CB 0.004 31.391 31.700 -0.523 0.000 0.813 55 c N 2.832 121.357 118.600 -0.126 0.000 2.709 55 c HA 0.107 4.677 4.570 -0.000 0.000 0.388 55 c C 1.101 175.146 174.090 -0.075 0.000 1.307 55 c CA -0.217 56.080 56.329 -0.054 0.000 1.466 55 c CB -2.478 40.008 42.510 -0.040 0.000 2.218 55 c HN 0.329 nan 8.230 nan 0.000 0.599 56 Q N 2.155 121.909 119.800 -0.077 0.000 2.500 56 Q HA 0.132 4.472 4.340 -0.000 0.000 0.215 56 Q C 0.587 176.450 176.000 -0.228 0.000 1.062 56 Q CA -0.197 55.532 55.803 -0.123 0.000 0.996 56 Q CB 0.313 28.993 28.738 -0.097 0.000 1.239 56 Q HN 0.709 nan 8.270 nan 0.000 0.578 57 N N 0.127 118.642 118.700 -0.309 0.000 2.686 57 N HA -0.219 4.521 4.740 -0.000 0.000 0.261 57 N C 0.107 175.399 175.510 -0.364 0.000 1.001 57 N CA 0.934 53.680 53.050 -0.508 0.000 0.764 57 N CB -1.559 36.135 38.487 -1.322 0.000 0.898 57 N HN 1.034 nan 8.380 nan 0.000 0.544 58 G N -1.160 107.529 108.800 -0.185 0.000 2.356 58 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.296 58 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.296 58 G C 0.699 175.561 174.900 -0.063 0.000 1.022 58 G CA 0.502 45.544 45.100 -0.097 0.000 0.961 58 G HN 0.895 nan 8.290 nan 0.000 0.510 59 G N -0.832 107.928 108.800 -0.068 0.000 2.507 59 G HA2 0.534 4.494 3.960 -0.000 0.000 0.271 59 G HA3 0.534 4.494 3.960 -0.000 0.000 0.271 59 G C 0.124 175.037 174.900 0.022 0.000 1.189 59 G CA 0.315 45.411 45.100 -0.007 0.000 0.859 59 G HN 0.714 nan 8.290 nan 0.000 0.542 60 S N -0.305 115.442 115.700 0.078 0.000 2.448 60 S HA 0.270 4.740 4.470 -0.000 0.000 0.320 60 S C -0.004 174.650 174.600 0.090 0.000 1.071 60 S CA -0.529 57.726 58.200 0.092 0.000 1.113 60 S CB 0.727 64.010 63.200 0.138 0.000 0.972 60 S HN 0.732 nan 8.310 nan 0.000 0.465 61 c N 4.209 122.831 118.600 0.038 0.000 2.605 61 c HA 0.775 5.345 4.570 -0.000 0.000 0.404 61 c C 0.324 174.441 174.090 0.046 0.000 1.284 61 c CA -0.059 56.281 56.329 0.020 0.000 2.199 61 c CB -0.578 41.907 42.510 -0.042 0.000 2.647 61 c HN 0.916 nan 8.230 nan 0.000 0.604 62 K N 3.988 124.413 120.400 0.042 0.000 2.588 62 K HA 0.416 4.736 4.320 -0.000 0.000 0.250 62 K C -0.870 175.768 176.600 0.063 0.000 0.972 62 K CA -0.500 55.822 56.287 0.058 0.000 0.821 62 K CB 0.466 33.029 32.500 0.104 0.000 1.249 62 K HN 0.830 nan 8.250 nan 0.000 0.442 63 D N 2.216 122.657 120.400 0.067 0.000 2.450 63 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 63 D C -0.241 176.087 176.300 0.047 0.000 1.162 63 D CA 0.854 54.897 54.000 0.071 0.000 0.879 63 D CB 1.540 42.370 40.800 0.049 0.000 1.163 63 D HN 0.477 nan 8.370 nan 0.000 0.472 64 Q N 3.526 123.347 119.800 0.036 0.000 2.269 64 Q HA 0.367 4.707 4.340 -0.000 0.000 0.263 64 Q C -0.059 175.938 176.000 -0.005 0.000 0.983 64 Q CA -0.513 55.292 55.803 0.002 0.000 0.777 64 Q CB 0.791 29.507 28.738 -0.037 0.000 1.273 64 Q HN 0.594 nan 8.270 nan 0.000 0.440 65 L N 1.224 122.448 121.223 0.002 0.000 7.140 65 L HA -0.364 3.976 4.340 -0.000 0.000 0.053 65 L C -0.097 176.778 176.870 0.008 0.000 1.700 65 L CA 0.824 55.663 54.840 -0.001 0.000 1.567 65 L CB -0.871 41.179 42.059 -0.016 0.000 2.821 65 L HN 0.611 nan 8.230 nan 0.000 1.118 66 Q N 0.221 120.025 119.800 0.006 0.000 2.375 66 Q HA 0.410 4.750 4.340 -0.000 0.000 0.316 66 Q C -0.146 175.876 176.000 0.037 0.000 0.927 66 Q CA 0.872 56.687 55.803 0.020 0.000 1.029 66 Q CB 0.814 29.561 28.738 0.014 0.000 1.202 66 Q HN 0.470 nan 8.270 nan 0.000 0.431 67 S N -1.060 114.666 115.700 0.043 0.000 3.211 67 S HA 0.738 5.208 4.470 -0.000 0.000 0.320 67 S C -1.810 172.871 174.600 0.135 0.000 1.225 67 S CA -0.463 57.786 58.200 0.082 0.000 1.044 67 S CB 0.358 63.518 63.200 -0.066 0.000 1.410 67 S HN 0.216 nan 8.310 nan 0.000 0.640 68 Y N -0.777 119.489 120.300 -0.057 0.000 2.705 68 Y HA 0.827 5.377 4.550 -0.000 0.000 0.332 68 Y C -1.488 174.335 175.900 -0.128 0.000 1.221 68 Y CA -1.258 56.793 58.100 -0.082 0.000 1.059 68 Y CB 0.479 38.894 38.460 -0.074 0.000 1.298 68 Y HN 0.613 nan 8.280 nan 0.000 0.459 69 I N 1.597 122.080 120.570 -0.144 0.000 2.474 69 I HA 0.519 4.689 4.170 -0.000 0.000 0.294 69 I C -1.108 174.855 176.117 -0.256 0.000 1.005 69 I CA -0.697 60.394 61.300 -0.348 0.000 1.113 69 I CB 1.803 39.474 38.000 -0.549 0.000 1.289 69 I HN 0.727 nan 8.210 nan 0.000 0.436 70 c N 5.872 124.318 118.600 -0.256 0.000 2.322 70 c HA 0.506 5.076 4.570 -0.000 0.000 0.324 70 c C -0.490 173.478 174.090 -0.203 0.000 1.284 70 c CA -0.528 55.732 56.329 -0.116 0.000 1.606 70 c CB -0.008 42.535 42.510 0.056 0.000 2.251 70 c HN 0.384 nan 8.230 nan 0.000 0.502 71 F N 2.681 122.670 119.950 0.065 0.000 2.361 71 F HA 0.358 4.885 4.527 -0.000 0.000 0.364 71 F C 0.732 176.564 175.800 0.053 0.000 1.120 71 F CA -0.639 57.392 58.000 0.050 0.000 1.102 71 F CB 0.413 39.437 39.000 0.041 0.000 1.183 71 F HN 0.502 nan 8.300 nan 0.000 0.476 72 c N 4.306 123.051 118.600 0.241 0.000 2.459 72 c HA 0.465 5.035 4.570 -0.000 0.000 0.374 72 c C 0.886 175.084 174.090 0.181 0.000 1.241 72 c CA -1.180 55.259 56.329 0.184 0.000 2.352 72 c CB 0.469 43.092 42.510 0.189 0.000 2.490 72 c HN 0.641 nan 8.230 nan 0.000 0.583 73 L N 3.666 125.004 121.223 0.192 0.000 2.482 73 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 73 L C -0.829 176.161 176.870 0.201 0.000 1.228 73 L CA -0.792 54.166 54.840 0.198 0.000 0.827 73 L CB 0.249 42.452 42.059 0.239 0.000 1.099 73 L HN 0.535 nan 8.230 nan 0.000 0.494 74 P HA -0.303 nan 4.420 nan 0.000 0.218 74 P C 0.967 178.283 177.300 0.027 0.000 1.165 74 P CA 2.084 65.225 63.100 0.068 0.000 0.922 74 P CB -0.001 31.725 31.700 0.045 0.000 0.794 75 A N -2.380 120.443 122.820 0.005 0.000 2.248 75 A HA 0.025 4.345 4.320 -0.000 0.000 0.210 75 A C 0.704 178.004 177.584 -0.474 0.000 1.174 75 A CA 0.648 52.538 52.037 -0.245 0.000 0.750 75 A CB -1.049 17.790 19.000 -0.269 0.000 0.780 75 A HN 0.128 nan 8.150 nan 0.000 0.478 76 F N -1.713 118.242 119.950 0.008 0.000 2.546 76 F HA 0.650 5.177 4.527 -0.000 0.000 0.320 76 F C 0.351 176.166 175.800 0.025 0.000 1.076 76 F CA 0.146 58.162 58.000 0.026 0.000 0.928 76 F CB 1.805 40.845 39.000 0.067 0.000 1.189 76 F HN 0.107 nan 8.300 nan 0.000 0.465 77 E N 0.548 120.868 120.200 0.200 0.000 2.383 77 E HA 0.802 5.152 4.350 -0.000 0.000 0.275 77 E C -0.464 176.210 176.600 0.123 0.000 0.918 77 E CA -0.688 55.788 56.400 0.126 0.000 0.764 77 E CB 1.581 31.317 29.700 0.059 0.000 1.252 77 E HN 1.521 nan 8.360 nan 0.000 0.449 78 G N 0.027 108.883 108.800 0.092 0.000 2.362 78 G HA2 0.204 4.164 3.960 -0.000 0.000 0.656 78 G HA3 0.204 4.164 3.960 -0.000 0.000 0.656 78 G C 0.414 175.350 174.900 0.059 0.000 1.376 78 G CA 0.394 45.538 45.100 0.073 0.000 0.971 78 G HN 1.058 nan 8.290 nan 0.000 0.636 79 R N 0.316 120.839 120.500 0.038 0.000 2.112 79 R HA -0.100 4.240 4.340 -0.000 0.000 0.242 79 R C 1.790 178.127 176.300 0.062 0.000 1.137 79 R CA 2.856 58.967 56.100 0.017 0.000 0.944 79 R CB -0.524 29.781 30.300 0.007 0.000 0.857 79 R HN 0.574 nan 8.270 nan 0.000 0.435 80 N N -1.647 117.103 118.700 0.084 0.000 2.238 80 N HA 0.154 4.894 4.740 -0.000 0.000 0.222 80 N C -0.826 174.717 175.510 0.056 0.000 1.133 80 N CA 0.491 53.598 53.050 0.096 0.000 0.854 80 N CB 0.655 39.192 38.487 0.084 0.000 1.041 80 N HN 0.205 nan 8.380 nan 0.000 0.510 81 c N 1.654 120.298 118.600 0.073 0.000 4.432 81 c HA -0.124 4.446 4.570 -0.000 0.000 0.294 81 c C 2.138 176.285 174.090 0.095 0.000 1.398 81 c CA 0.783 57.167 56.329 0.092 0.000 1.988 81 c CB -2.040 40.484 42.510 0.022 0.000 1.251 81 c HN 0.633 nan 8.230 nan 0.000 0.791 82 E N 1.258 121.521 120.200 0.104 0.000 2.208 82 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 82 E C 0.781 177.502 176.600 0.201 0.000 0.988 82 E CA 1.731 58.196 56.400 0.108 0.000 0.828 82 E CB -0.110 29.634 29.700 0.072 0.000 0.763 82 E HN 0.821 nan 8.360 nan 0.000 0.478 83 T N -0.590 114.110 114.554 0.243 0.000 2.824 83 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 83 T C -0.642 174.239 174.700 0.301 0.000 0.995 83 T CA -0.814 61.434 62.100 0.247 0.000 1.009 83 T CB 1.537 70.482 68.868 0.128 0.000 0.955 83 T HN 0.239 nan 8.240 nan 0.000 0.452 84 H N 1.914 121.040 119.070 0.093 0.000 2.546 84 H HA 0.363 4.919 4.556 -0.000 0.000 0.365 84 H C 1.678 176.849 175.328 -0.262 0.000 1.220 84 H CA 0.276 56.122 56.048 -0.336 0.000 1.386 84 H CB 1.525 31.148 29.762 -0.232 0.000 1.510 84 H HN 0.644 nan 8.280 nan 0.000 0.591 85 K N 1.210 120.891 120.400 -1.199 0.000 1.987 85 K HA -0.168 4.152 4.320 -0.000 0.000 0.216 85 K C 1.084 177.457 176.600 -0.378 0.000 1.051 85 K CA 2.269 58.126 56.287 -0.717 0.000 0.942 85 K CB -0.868 31.182 32.500 -0.751 0.000 0.722 85 K HN 0.849 nan 8.250 nan 0.000 0.444 86 D N 0.524 120.772 120.400 -0.252 0.000 2.407 86 D HA -0.032 4.608 4.640 -0.000 0.000 0.234 86 D C 0.565 176.905 176.300 0.066 0.000 1.029 86 D CA 0.888 54.911 54.000 0.038 0.000 0.937 86 D CB -0.083 40.834 40.800 0.195 0.000 0.882 86 D HN 0.435 nan 8.370 nan 0.000 0.531 87 D N -0.829 119.598 120.400 0.045 0.000 2.514 87 D HA 0.047 4.687 4.640 -0.000 0.000 0.225 87 D C 0.684 176.997 176.300 0.022 0.000 1.159 87 D CA -0.129 53.903 54.000 0.053 0.000 0.823 87 D CB 0.606 41.464 40.800 0.095 0.000 1.097 87 D HN 0.158 nan 8.370 nan 0.000 0.519 88 Q N 0.281 120.071 119.800 -0.015 0.000 2.651 88 Q HA 0.121 4.461 4.340 -0.000 0.000 0.224 88 Q C -0.078 175.918 176.000 -0.007 0.000 1.094 88 Q CA -0.073 55.720 55.803 -0.017 0.000 1.018 88 Q CB 0.916 29.623 28.738 -0.051 0.000 1.292 88 Q HN -0.026 nan 8.270 nan 0.000 0.588 89 L N 3.006 124.229 121.223 0.000 0.000 3.048 89 L HA 0.341 4.681 4.340 -0.000 0.000 0.234 89 L C -0.644 176.225 176.870 -0.002 0.000 1.318 89 L CA 0.225 55.068 54.840 0.005 0.000 1.109 89 L CB -0.653 41.416 42.059 0.017 0.000 1.480 89 L HN 0.430 nan 8.230 nan 0.000 0.495 90 I N -4.170 116.389 120.570 -0.018 0.000 2.924 90 I HA 0.302 4.472 4.170 -0.000 0.000 0.316 90 I C 1.206 177.301 176.117 -0.036 0.000 1.014 90 I CA -0.816 60.464 61.300 -0.033 0.000 1.106 90 I CB 0.937 38.910 38.000 -0.044 0.000 1.311 90 I HN -0.073 nan 8.210 nan 0.000 0.502 91 c N 1.449 120.020 118.600 -0.049 0.000 2.432 91 c HA -0.050 4.520 4.570 -0.000 0.000 0.282 91 c C 2.585 176.657 174.090 -0.030 0.000 1.388 91 c CA 0.295 56.599 56.329 -0.040 0.000 1.777 91 c CB -0.885 41.592 42.510 -0.054 0.000 1.882 91 c HN 0.747 nan 8.230 nan 0.000 0.520 92 V N 1.590 121.484 119.914 -0.034 0.000 2.809 92 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 92 V C 0.342 176.422 176.094 -0.023 0.000 1.080 92 V CA 1.328 63.611 62.300 -0.029 0.000 1.102 92 V CB -0.486 31.316 31.823 -0.035 0.000 0.705 92 V HN 0.575 nan 8.190 nan 0.000 0.475 93 N N 1.561 120.248 118.700 -0.022 0.000 2.521 93 N HA 0.226 4.966 4.740 -0.000 0.000 0.236 93 N C 0.108 175.612 175.510 -0.009 0.000 1.067 93 N CA -0.062 52.980 53.050 -0.014 0.000 0.939 93 N CB 0.289 38.768 38.487 -0.013 0.000 1.201 93 N HN 0.411 nan 8.380 nan 0.000 0.511 94 E N 0.637 120.832 120.200 -0.008 0.000 2.360 94 E HA -0.317 4.033 4.350 -0.000 0.000 0.238 94 E C -0.662 175.933 176.600 -0.009 0.000 1.186 94 E CA 0.072 56.467 56.400 -0.007 0.000 0.719 94 E CB -1.357 28.340 29.700 -0.005 0.000 1.236 94 E HN 0.623 nan 8.360 nan 0.000 0.386 95 N N -0.782 117.913 118.700 -0.009 0.000 2.738 95 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 95 N C 0.563 176.069 175.510 -0.008 0.000 1.047 95 N CA 1.650 54.696 53.050 -0.006 0.000 0.707 95 N CB -1.216 37.266 38.487 -0.008 0.000 0.937 95 N HN 0.783 nan 8.380 nan 0.000 0.545 96 G N -0.564 108.230 108.800 -0.009 0.000 2.447 96 G HA2 0.032 3.992 3.960 -0.000 0.000 0.293 96 G HA3 0.032 3.992 3.960 -0.000 0.000 0.293 96 G C 1.643 176.542 174.900 -0.001 0.000 0.894 96 G CA 1.459 46.556 45.100 -0.006 0.000 1.066 96 G HN 1.793 nan 8.290 nan 0.000 0.503 97 G N -1.966 106.832 108.800 -0.004 0.000 2.435 97 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.245 97 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.245 97 G C 1.112 176.005 174.900 -0.011 0.000 1.073 97 G CA 0.676 45.774 45.100 -0.004 0.000 0.638 97 G HN 1.702 nan 8.290 nan 0.000 0.521 98 c N 1.507 120.101 118.600 -0.011 0.000 2.563 98 c HA 0.378 4.948 4.570 -0.000 0.000 0.411 98 c C 1.944 176.003 174.090 -0.051 0.000 1.386 98 c CA 0.820 57.135 56.329 -0.024 0.000 1.703 98 c CB 0.539 43.041 42.510 -0.013 0.000 2.596 98 c HN 0.720 nan 8.230 nan 0.000 0.605 99 E N 1.115 121.270 120.200 -0.075 0.000 2.112 99 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 99 E C 1.477 177.968 176.600 -0.182 0.000 0.979 99 E CA 1.172 57.509 56.400 -0.105 0.000 0.814 99 E CB 0.213 29.855 29.700 -0.097 0.000 0.762 99 E HN 0.859 nan 8.360 nan 0.000 0.460 100 Q N -1.264 118.381 119.800 -0.258 0.000 2.489 100 Q HA 0.176 4.516 4.340 -0.000 0.000 0.202 100 Q C -0.195 175.555 176.000 -0.417 0.000 0.853 100 Q CA -0.482 55.020 55.803 -0.501 0.000 0.539 100 Q CB 0.219 28.504 28.738 -0.756 0.000 3.308 100 Q HN 0.076 nan 8.270 nan 0.000 0.362 101 Y N -0.276 120.008 120.300 -0.027 0.000 2.392 101 Y HA 0.502 5.052 4.550 -0.000 0.000 0.323 101 Y C 0.083 175.974 175.900 -0.015 0.000 1.291 101 Y CA -1.394 56.696 58.100 -0.016 0.000 1.345 101 Y CB 0.872 39.333 38.460 0.002 0.000 1.320 101 Y HN 0.339 nan 8.280 nan 0.000 0.518 102 c N 0.260 118.955 118.600 0.159 0.000 3.170 102 c HA 0.780 5.350 4.570 -0.000 0.000 0.319 102 c C -0.943 173.143 174.090 -0.006 0.000 1.260 102 c CA -0.455 55.905 56.329 0.051 0.000 1.374 102 c CB 1.301 43.822 42.510 0.018 0.000 1.739 102 c HN 0.796 nan 8.230 nan 0.000 0.479 103 S N 2.724 118.367 115.700 -0.095 0.000 2.720 103 S HA 0.454 4.924 4.470 -0.000 0.000 0.278 103 S C -1.414 172.858 174.600 -0.547 0.000 1.172 103 S CA -0.441 57.620 58.200 -0.232 0.000 1.019 103 S CB 0.699 63.814 63.200 -0.142 0.000 1.049 103 S HN 0.862 nan 8.310 nan 0.000 0.483 104 D N 3.662 123.843 120.400 -0.366 0.000 2.343 104 D HA 0.131 4.771 4.640 -0.000 0.000 0.255 104 D C -0.538 175.555 176.300 -0.346 0.000 1.187 104 D CA -0.102 53.713 54.000 -0.307 0.000 0.875 104 D CB 0.193 40.910 40.800 -0.139 0.000 1.136 104 D HN 0.496 nan 8.370 nan 0.000 0.469 105 H N 1.994 121.065 119.070 0.003 0.000 2.623 105 H HA 0.183 4.739 4.556 -0.000 0.000 0.299 105 H C 0.276 175.605 175.328 0.002 0.000 1.052 105 H CA -0.562 55.488 56.048 0.003 0.000 1.231 105 H CB 0.647 30.412 29.762 0.006 0.000 1.389 105 H HN 0.403 nan 8.280 nan 0.000 0.469 106 T N 0.137 114.747 114.554 0.094 0.000 2.822 106 T HA 0.189 4.539 4.350 -0.000 0.000 0.288 106 T C 1.496 176.232 174.700 0.060 0.000 0.991 106 T CA 0.423 62.555 62.100 0.055 0.000 1.176 106 T CB 0.515 69.407 68.868 0.039 0.000 0.951 106 T HN 0.865 nan 8.240 nan 0.000 0.526 107 G N 2.450 111.278 108.800 0.047 0.000 2.640 107 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.226 107 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.226 107 G C 0.499 175.428 174.900 0.047 0.000 1.222 107 G CA 0.710 45.835 45.100 0.043 0.000 0.729 107 G HN 1.388 nan 8.290 nan 0.000 0.516 108 T N 0.355 114.947 114.554 0.064 0.000 2.849 108 T HA 0.582 4.932 4.350 -0.000 0.000 0.276 108 T C 0.695 175.453 174.700 0.098 0.000 0.971 108 T CA 0.656 62.794 62.100 0.063 0.000 0.949 108 T CB 1.417 70.306 68.868 0.034 0.000 1.093 108 T HN 0.587 nan 8.240 nan 0.000 0.545 109 K N -0.114 120.339 120.400 0.088 0.000 2.136 109 K HA 0.320 4.640 4.320 -0.000 0.000 0.237 109 K C 0.119 176.861 176.600 0.238 0.000 1.048 109 K CA -0.631 55.721 56.287 0.108 0.000 0.880 109 K CB 0.351 32.894 32.500 0.071 0.000 1.105 109 K HN 0.720 nan 8.250 nan 0.000 0.507 110 R N -0.107 120.507 120.500 0.190 0.000 2.540 110 R HA 0.318 4.658 4.340 -0.000 0.000 0.287 110 R C -0.601 175.839 176.300 0.235 0.000 0.980 110 R CA -0.828 55.397 56.100 0.208 0.000 0.966 110 R CB 1.663 31.965 30.300 0.004 0.000 1.106 110 R HN 0.400 nan 8.270 nan 0.000 0.480 111 S N 0.992 116.895 115.700 0.339 0.000 2.585 111 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 111 S C -0.530 174.148 174.600 0.130 0.000 1.241 111 S CA -0.659 57.703 58.200 0.271 0.000 1.041 111 S CB 0.667 64.144 63.200 0.462 0.000 0.987 111 S HN 0.678 nan 8.310 nan 0.000 0.512 112 c N 5.107 123.764 118.600 0.094 0.000 2.814 112 c HA 0.519 5.089 4.570 -0.000 0.000 0.269 112 c C 0.285 174.414 174.090 0.065 0.000 1.090 112 c CA -1.032 55.336 56.329 0.065 0.000 1.492 112 c CB -1.037 41.494 42.510 0.034 0.000 1.825 112 c HN 1.043 nan 8.230 nan 0.000 0.442 113 R N 0.883 121.443 120.500 0.099 0.000 2.517 113 R HA 0.839 5.179 4.340 -0.000 0.000 0.250 113 R C -0.351 175.998 176.300 0.081 0.000 1.213 113 R CA -0.224 55.940 56.100 0.107 0.000 1.146 113 R CB -0.056 30.326 30.300 0.136 0.000 1.279 113 R HN 0.482 nan 8.270 nan 0.000 0.597 114 c N -1.803 116.854 118.600 0.096 0.000 2.913 114 c HA 0.470 5.040 4.570 -0.000 0.000 0.322 114 c C -0.378 173.825 174.090 0.188 0.000 1.292 114 c CA -0.748 55.593 56.329 0.019 0.000 1.649 114 c CB 1.196 43.731 42.510 0.043 0.000 2.139 114 c HN 0.896 nan 8.230 nan 0.000 0.475 115 H N 0.479 119.564 119.070 0.025 0.000 2.551 115 H HA 0.385 4.941 4.556 -0.000 0.000 0.358 115 H C 0.153 175.638 175.328 0.262 0.000 1.151 115 H CA 0.343 56.539 56.048 0.246 0.000 1.374 115 H CB 0.609 30.417 29.762 0.077 0.000 1.473 115 H HN 0.635 nan 8.280 nan 0.000 0.574 116 E N 1.514 121.483 120.200 -0.385 0.000 2.604 116 E HA 0.113 4.463 4.350 -0.000 0.000 0.267 116 E C 1.004 177.675 176.600 0.118 0.000 0.970 116 E CA 1.888 58.215 56.400 -0.121 0.000 0.956 116 E CB -0.146 29.443 29.700 -0.185 0.000 0.939 116 E HN 0.897 nan 8.360 nan 0.000 0.465 117 G N 2.145 110.991 108.800 0.076 0.000 2.157 117 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 117 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 117 G C -0.472 174.309 174.900 -0.199 0.000 0.979 117 G CA 0.340 45.426 45.100 -0.024 0.000 0.650 117 G HN 0.395 nan 8.290 nan 0.000 0.529 118 Y N -0.434 119.884 120.300 0.031 0.000 2.553 118 Y HA 0.756 5.306 4.550 -0.000 0.000 0.347 118 Y C 0.229 176.138 175.900 0.015 0.000 1.019 118 Y CA -0.561 57.554 58.100 0.025 0.000 1.032 118 Y CB 2.313 40.794 38.460 0.034 0.000 1.284 118 Y HN 0.166 nan 8.280 nan 0.000 0.466 119 S N 1.342 117.140 115.700 0.162 0.000 2.570 119 S HA 0.576 5.046 4.470 -0.000 0.000 0.286 119 S C -1.504 173.147 174.600 0.085 0.000 1.099 119 S CA -0.550 57.708 58.200 0.096 0.000 0.913 119 S CB 1.201 64.431 63.200 0.050 0.000 1.085 119 S HN 0.533 nan 8.310 nan 0.000 0.480 120 L N 3.232 124.492 121.223 0.062 0.000 2.473 120 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 120 L C -0.808 176.083 176.870 0.036 0.000 1.215 120 L CA 0.511 55.379 54.840 0.045 0.000 0.823 120 L CB 0.035 42.118 42.059 0.040 0.000 1.099 120 L HN 0.613 nan 8.230 nan 0.000 0.483 121 L N 2.383 123.624 121.223 0.029 0.000 2.279 121 L HA 0.515 4.855 4.340 -0.000 0.000 0.262 121 L C 1.444 178.325 176.870 0.018 0.000 1.019 121 L CA -0.487 54.366 54.840 0.023 0.000 0.823 121 L CB 1.366 43.438 42.059 0.022 0.000 1.358 121 L HN 0.815 nan 8.230 nan 0.000 0.432 122 A N 1.411 124.240 122.820 0.014 0.000 1.879 122 A HA -0.359 3.961 4.320 -0.000 0.000 0.234 122 A C 1.598 179.190 177.584 0.013 0.000 1.742 122 A CA 2.816 54.860 52.037 0.012 0.000 0.775 122 A CB -1.297 17.709 19.000 0.010 0.000 0.849 122 A HN 1.031 nan 8.150 nan 0.000 0.487 123 D N -1.541 118.867 120.400 0.012 0.000 2.357 123 D HA 0.162 4.802 4.640 -0.000 0.000 0.216 123 D C 1.310 177.619 176.300 0.015 0.000 0.973 123 D CA 1.764 55.772 54.000 0.012 0.000 0.912 123 D CB -1.047 39.759 40.800 0.010 0.000 0.900 123 D HN 1.601 nan 8.370 nan 0.000 0.501 124 G N -0.974 107.836 108.800 0.017 0.000 2.159 124 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 124 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 124 G C 0.905 175.818 174.900 0.021 0.000 0.977 124 G CA 1.387 46.500 45.100 0.022 0.000 0.652 124 G HN 1.095 nan 8.290 nan 0.000 0.531 125 V N -4.503 115.419 119.914 0.013 0.000 3.141 125 V HA 0.587 4.707 4.120 -0.000 0.000 0.225 125 V C 1.454 177.544 176.094 -0.006 0.000 1.352 125 V CA 1.345 63.648 62.300 0.004 0.000 1.316 125 V CB 0.197 32.021 31.823 0.002 0.000 1.126 125 V HN 0.422 nan 8.190 nan 0.000 0.493 126 S N -0.241 115.458 115.700 -0.001 0.000 2.608 126 S HA 0.521 4.991 4.470 -0.000 0.000 0.261 126 S C -0.215 174.389 174.600 0.007 0.000 1.314 126 S CA 0.341 58.540 58.200 -0.002 0.000 0.992 126 S CB 0.679 63.884 63.200 0.007 0.000 0.935 126 S HN 0.761 nan 8.310 nan 0.000 0.564 127 c N 0.947 119.557 118.600 0.017 0.000 2.888 127 c HA 0.784 5.354 4.570 -0.000 0.000 0.308 127 c C 0.088 174.261 174.090 0.137 0.000 1.213 127 c CA -0.626 55.741 56.329 0.063 0.000 1.461 127 c CB 1.850 44.368 42.510 0.013 0.000 1.934 127 c HN 0.799 nan 8.230 nan 0.000 0.474 128 T N 3.030 117.693 114.554 0.181 0.000 2.909 128 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 128 T C -2.836 171.906 174.700 0.071 0.000 1.073 128 T CA -0.599 61.585 62.100 0.140 0.000 0.999 128 T CB 2.060 70.959 68.868 0.052 0.000 1.098 128 T HN 0.416 nan 8.240 nan 0.000 0.477 129 P HA 0.177 nan 4.420 nan 0.000 0.267 129 P C 0.403 177.566 177.300 -0.229 0.000 1.200 129 P CA 0.034 62.878 63.100 -0.425 0.000 0.772 129 P CB 0.379 31.878 31.700 -0.334 0.000 0.855 130 T N -1.739 112.669 114.554 -0.244 0.000 3.231 130 T HA 0.424 4.774 4.350 -0.000 0.000 0.292 130 T C 0.094 174.718 174.700 -0.127 0.000 1.001 130 T CA -0.264 61.757 62.100 -0.131 0.000 0.920 130 T CB -0.731 68.093 68.868 -0.074 0.000 1.140 130 T HN 0.354 nan 8.240 nan 0.000 0.525 131 V N -2.728 117.086 119.914 -0.166 0.000 3.181 131 V HA 0.613 4.733 4.120 -0.000 0.000 0.308 131 V C 1.013 177.007 176.094 -0.167 0.000 1.214 131 V CA -0.845 61.376 62.300 -0.131 0.000 1.053 131 V CB 1.868 33.640 31.823 -0.085 0.000 1.069 131 V HN 0.130 nan 8.190 nan 0.000 0.441 132 E N 0.553 120.632 120.200 -0.203 0.000 2.005 132 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 132 E C -0.287 176.091 176.600 -0.371 0.000 1.010 132 E CA 1.959 58.134 56.400 -0.376 0.000 0.825 132 E CB -0.088 29.250 29.700 -0.603 0.000 0.769 132 E HN 0.759 nan 8.360 nan 0.000 0.456 133 Y N 1.484 121.760 120.300 -0.041 0.000 2.931 133 Y HA 0.298 4.848 4.550 0.000 0.000 0.330 133 Y C -2.018 173.862 175.900 -0.032 0.000 1.115 133 Y CA -3.021 55.062 58.100 -0.027 0.000 1.283 133 Y CB 0.277 38.732 38.460 -0.008 0.000 1.215 133 Y HN 0.139 nan 8.280 nan 0.000 0.534 134 P HA 0.106 nan 4.420 nan 0.000 0.272 134 P C -0.090 177.305 177.300 0.158 0.000 1.240 134 P CA -0.525 62.569 63.100 -0.009 0.000 0.791 134 P CB 0.802 32.285 31.700 -0.361 0.000 0.978 135 C N -1.218 118.240 119.300 0.264 0.000 2.662 135 C HA 0.591 5.051 4.460 -0.000 0.000 0.420 135 C C 1.347 176.465 174.990 0.214 0.000 1.314 135 C CA 0.183 59.341 59.018 0.233 0.000 1.963 135 C CB -1.029 26.855 27.740 0.239 0.000 2.686 135 C HN 0.995 nan 8.230 nan 0.000 0.609 136 G N 2.724 111.597 108.800 0.121 0.000 2.338 136 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.296 136 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.296 136 G C -0.365 174.590 174.900 0.093 0.000 1.040 136 G CA 0.180 45.328 45.100 0.080 0.000 1.004 136 G HN 0.920 nan 8.290 nan 0.000 0.509 137 K N -0.472 119.991 120.400 0.106 0.000 2.468 137 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 137 K C -0.107 176.539 176.600 0.077 0.000 0.932 137 K CA -0.947 55.399 56.287 0.098 0.000 0.794 137 K CB 2.045 34.618 32.500 0.121 0.000 1.241 137 K HN 0.169 nan 8.250 nan 0.000 0.428 138 I N 4.787 125.392 120.570 0.058 0.000 2.287 138 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 138 I C -1.485 174.667 176.117 0.058 0.000 1.069 138 I CA -2.036 59.291 61.300 0.046 0.000 1.237 138 I CB 1.081 39.098 38.000 0.029 0.000 1.418 138 I HN 0.294 nan 8.210 nan 0.000 0.481 139 P HA -0.265 nan 4.420 nan 0.000 0.213 139 P C 1.873 179.215 177.300 0.069 0.000 1.176 139 P CA 1.684 64.848 63.100 0.107 0.000 0.919 139 P CB -0.014 31.799 31.700 0.189 0.000 0.791 140 I N -2.879 117.722 120.570 0.052 0.000 2.315 140 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 140 I C 1.478 177.614 176.117 0.031 0.000 1.125 140 I CA 2.042 63.364 61.300 0.037 0.000 1.392 140 I CB -1.055 36.961 38.000 0.026 0.000 1.065 140 I HN -0.111 nan 8.210 nan 0.000 0.424 141 L N 0.045 121.286 121.223 0.029 0.000 2.567 141 L HA 0.227 4.567 4.340 -0.000 0.000 0.225 141 L C 2.265 179.151 176.870 0.026 0.000 1.119 141 L CA 0.224 55.078 54.840 0.024 0.000 0.871 141 L CB -0.676 41.394 42.059 0.019 0.000 1.036 141 L HN 0.059 nan 8.230 nan 0.000 0.459 142 E N 1.177 121.397 120.200 0.034 0.000 2.216 142 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 142 E C 1.711 178.326 176.600 0.024 0.000 0.988 142 E CA 0.716 57.136 56.400 0.033 0.000 0.834 142 E CB 0.197 29.923 29.700 0.045 0.000 0.772 142 E HN 0.462 nan 8.360 nan 0.000 0.479 143 K N 0.436 120.851 120.400 0.026 0.000 2.211 143 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 143 K C 1.391 178.000 176.600 0.015 0.000 1.052 143 K CA 0.172 56.470 56.287 0.018 0.000 0.973 143 K CB 0.284 32.797 32.500 0.022 0.000 0.766 143 K HN 0.009 nan 8.250 nan 0.000 0.466 144 R N 0.000 120.510 120.500 0.016 0.000 2.786 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R CA 0.000 56.108 56.100 0.013 0.000 0.921 144 R CB 0.000 30.308 30.300 0.013 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535