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 3cal_1_A DATA FIRST_RESID 63 DATA SEQUENCE EETcFDKYTG NTYRVGDTYE RPKDSMIWDc TcIGAGRGRI ScTIANRcHE DATA SEQUENCE GGQSYKIGDT WRRPHEXGGY MLEcVcLGNG KGEWTcKPI 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.611 176.600 0.019 0.000 1.382 63 E CA 0.000 56.407 56.400 0.012 0.000 0.976 63 E CB 0.000 29.704 29.700 0.007 0.000 0.812 64 E N 1.459 121.675 120.200 0.027 0.000 2.316 64 E HA 0.475 4.661 4.350 -0.274 0.000 0.275 64 E C -0.145 176.485 176.600 0.050 0.000 1.029 64 E CA 0.807 57.228 56.400 0.035 0.000 0.871 64 E CB 1.037 30.759 29.700 0.037 0.000 1.022 64 E HN 0.588 nan 8.360 nan 0.000 0.418 65 T N 0.508 115.098 114.554 0.059 0.000 2.883 65 T HA 0.561 4.747 4.350 -0.274 0.000 0.296 65 T C -0.538 174.231 174.700 0.115 0.000 1.117 65 T CA -0.919 61.231 62.100 0.084 0.000 1.006 65 T CB 0.994 69.900 68.868 0.064 0.000 1.191 65 T HN 0.468 nan 8.240 nan 0.000 0.508 66 c N 1.519 120.219 118.600 0.166 0.000 2.411 66 c HA 0.805 5.211 4.570 -0.274 0.000 0.330 66 c C -0.654 173.587 174.090 0.252 0.000 1.224 66 c CA -0.867 55.583 56.329 0.202 0.000 1.770 66 c CB 0.203 42.846 42.510 0.222 0.000 2.297 66 c HN 0.858 nan 8.230 nan 0.000 0.507 67 F N 2.845 122.842 119.950 0.078 0.000 2.467 67 F HA 0.465 4.830 4.527 -0.270 0.000 0.336 67 F C -0.252 175.597 175.800 0.082 0.000 1.123 67 F CA -0.387 57.632 58.000 0.031 0.000 0.964 67 F CB 0.695 39.684 39.000 -0.019 0.000 1.136 67 F HN 0.593 nan 8.300 nan 0.000 0.447 68 D N 6.394 126.352 120.400 -0.736 0.000 2.414 68 D HA 0.134 4.610 4.640 -0.274 0.000 0.232 68 D C 0.592 176.380 176.300 -0.853 0.000 1.070 68 D CA -0.276 53.444 54.000 -0.467 0.000 0.839 68 D CB 1.448 42.225 40.800 -0.039 0.000 1.079 68 D HN 0.833 nan 8.370 nan 0.000 0.521 69 K N 2.805 122.794 120.400 -0.684 0.000 2.283 69 K HA -0.150 4.006 4.320 -0.274 0.000 0.202 69 K C 0.921 177.256 176.600 -0.441 0.000 1.048 69 K CA 0.931 56.889 56.287 -0.549 0.000 0.948 69 K CB -0.138 32.158 32.500 -0.341 0.000 0.742 69 K HN 0.377 nan 8.250 nan 0.000 0.458 70 Y N 2.397 122.608 120.300 -0.148 0.000 2.314 70 Y HA -0.119 4.267 4.550 -0.272 0.000 0.293 70 Y C 2.741 178.614 175.900 -0.044 0.000 1.129 70 Y CA 1.548 59.608 58.100 -0.067 0.000 1.201 70 Y CB -0.041 38.391 38.460 -0.048 0.000 0.999 70 Y HN 0.351 nan 8.280 nan 0.000 0.541 71 T N -4.822 109.768 114.554 0.060 0.000 3.037 71 T HA 0.306 4.492 4.350 -0.274 0.000 0.251 71 T C 1.824 176.485 174.700 -0.065 0.000 1.079 71 T CA 0.437 62.559 62.100 0.036 0.000 1.067 71 T CB -0.024 68.897 68.868 0.088 0.000 0.948 71 T HN 0.415 nan 8.240 nan 0.000 0.496 72 G N 1.551 110.238 108.800 -0.189 0.000 2.168 72 G HA2 -0.275 3.521 3.960 -0.274 0.000 0.257 72 G HA3 -0.275 3.521 3.960 -0.274 0.000 0.257 72 G C -0.171 174.671 174.900 -0.096 0.000 0.997 72 G CA 0.280 45.303 45.100 -0.128 0.000 0.708 72 G HN 0.711 nan 8.290 nan 0.000 0.520 73 N N -0.452 118.063 118.700 -0.309 0.000 2.443 73 N HA 0.605 5.181 4.740 -0.274 0.000 0.293 73 N C -0.532 174.623 175.510 -0.592 0.000 1.159 73 N CA -0.454 52.336 53.050 -0.434 0.000 0.904 73 N CB 1.147 39.249 38.487 -0.641 0.000 1.214 73 N HN 0.050 nan 8.380 nan 0.000 0.513 74 T N 1.492 115.750 114.554 -0.493 0.000 2.794 74 T HA 0.369 4.555 4.350 -0.274 0.000 0.280 74 T C -1.099 173.246 174.700 -0.592 0.000 0.987 74 T CA -0.248 61.667 62.100 -0.307 0.000 0.993 74 T CB 0.209 69.049 68.868 -0.047 0.000 0.939 74 T HN 0.249 nan 8.240 nan 0.000 0.449 75 Y N 1.312 121.586 120.300 -0.043 0.000 2.549 75 Y HA 0.650 5.035 4.550 -0.275 0.000 0.339 75 Y C 0.662 176.571 175.900 0.015 0.000 1.053 75 Y CA -1.500 56.577 58.100 -0.039 0.000 1.105 75 Y CB 1.078 39.499 38.460 -0.065 0.000 1.258 75 Y HN 0.271 nan 8.280 nan 0.000 0.478 76 R N 0.271 120.887 120.500 0.192 0.000 2.549 76 R HA 0.422 4.598 4.340 -0.274 0.000 0.267 76 R C -0.839 175.544 176.300 0.138 0.000 1.045 76 R CA -1.223 54.953 56.100 0.128 0.000 1.115 76 R CB 0.778 31.132 30.300 0.090 0.000 1.121 76 R HN 0.473 nan 8.270 nan 0.000 0.543 77 V N 1.662 121.635 119.914 0.098 0.000 2.557 77 V HA 0.130 4.086 4.120 -0.274 0.000 0.301 77 V C 1.594 177.733 176.094 0.076 0.000 1.026 77 V CA 1.889 64.238 62.300 0.082 0.000 1.137 77 V CB 0.361 32.219 31.823 0.060 0.000 0.917 77 V HN 1.048 nan 8.190 nan 0.000 0.484 78 G N 3.874 112.716 108.800 0.071 0.000 2.195 78 G HA2 -0.196 3.600 3.960 -0.274 0.000 0.246 78 G HA3 -0.196 3.600 3.960 -0.274 0.000 0.246 78 G C -0.056 174.885 174.900 0.067 0.000 0.984 78 G CA 0.039 45.173 45.100 0.057 0.000 0.633 78 G HN 0.687 nan 8.290 nan 0.000 0.525 79 D N 1.760 122.223 120.400 0.104 0.000 2.414 79 D HA 0.497 4.973 4.640 -0.274 0.000 0.242 79 D C 1.043 177.401 176.300 0.096 0.000 1.129 79 D CA 1.274 55.353 54.000 0.132 0.000 0.885 79 D CB 1.174 42.118 40.800 0.239 0.000 1.198 79 D HN 0.525 nan 8.370 nan 0.000 0.437 80 T N -0.617 113.985 114.554 0.081 0.000 2.912 80 T HA 0.767 4.952 4.350 -0.274 0.000 0.288 80 T C -0.566 174.183 174.700 0.082 0.000 1.030 80 T CA -0.862 61.238 62.100 -0.001 0.000 1.020 80 T CB 1.213 70.063 68.868 -0.030 0.000 1.056 80 T HN 0.452 nan 8.240 nan 0.000 0.480 81 Y N -1.713 118.491 120.300 -0.161 0.000 2.677 81 Y HA 0.672 5.056 4.550 -0.276 0.000 0.334 81 Y C -1.263 174.594 175.900 -0.070 0.000 1.196 81 Y CA -1.399 56.627 58.100 -0.123 0.000 1.059 81 Y CB 0.822 39.129 38.460 -0.255 0.000 1.315 81 Y HN 0.670 nan 8.280 nan 0.000 0.455 82 E N 2.283 122.554 120.200 0.119 0.000 2.216 82 E HA 0.399 4.585 4.350 -0.274 0.000 0.279 82 E C -1.009 175.705 176.600 0.190 0.000 0.997 82 E CA -1.132 55.310 56.400 0.070 0.000 0.817 82 E CB 1.882 31.628 29.700 0.076 0.000 1.096 82 E HN 0.545 nan 8.360 nan 0.000 0.393 83 R N 4.173 124.752 120.500 0.131 0.000 2.480 83 R HA 0.354 4.530 4.340 -0.274 0.000 0.306 83 R C -2.700 173.697 176.300 0.161 0.000 0.958 83 R CA -2.106 54.098 56.100 0.174 0.000 0.861 83 R CB 1.458 31.805 30.300 0.077 0.000 1.171 83 R HN 0.278 nan 8.270 nan 0.000 0.445 84 P HA 0.248 nan 4.420 nan 0.000 0.287 84 P C -1.624 175.685 177.300 0.015 0.000 1.294 84 P CA -0.274 62.891 63.100 0.108 0.000 0.776 84 P CB 1.250 33.012 31.700 0.103 0.000 0.889 85 K N 2.920 123.341 120.400 0.035 0.000 2.572 85 K HA 0.228 4.384 4.320 -0.274 0.000 0.263 85 K C -0.951 175.707 176.600 0.097 0.000 0.932 85 K CA -0.412 55.789 56.287 -0.144 0.000 0.838 85 K CB 0.990 33.031 32.500 -0.766 0.000 1.366 85 K HN 0.183 nan 8.250 nan 0.000 0.425 86 D N 2.303 122.724 120.400 0.034 0.000 2.837 86 D HA -0.151 4.325 4.640 -0.274 0.000 0.230 86 D C -0.616 175.698 176.300 0.022 0.000 1.152 86 D CA 1.840 55.878 54.000 0.063 0.000 0.736 86 D CB -1.387 39.495 40.800 0.136 0.000 1.084 86 D HN 0.743 nan 8.370 nan 0.000 0.429 87 S N -2.651 113.053 115.700 0.007 0.000 3.382 87 S HA -0.275 4.031 4.470 -0.274 0.000 0.293 87 S C 0.510 175.045 174.600 -0.109 0.000 1.262 87 S CA 1.573 59.753 58.200 -0.034 0.000 0.969 87 S CB -0.862 62.319 63.200 -0.031 0.000 1.136 87 S HN 0.589 nan 8.310 nan 0.000 0.635 88 M N -0.170 119.334 119.600 -0.160 0.000 2.691 88 M HA 0.600 4.916 4.480 -0.274 0.000 0.293 88 M C -0.587 175.602 176.300 -0.184 0.000 1.259 88 M CA -0.612 54.405 55.300 -0.472 0.000 0.827 88 M CB 1.837 33.807 32.600 -1.050 0.000 1.753 88 M HN 0.073 nan 8.290 nan 0.000 0.465 89 I N 1.050 121.568 120.570 -0.088 0.000 2.321 89 I HA 0.270 4.276 4.170 -0.274 0.000 0.291 89 I C -1.446 174.636 176.117 -0.059 0.000 0.998 89 I CA -0.119 61.206 61.300 0.040 0.000 1.227 89 I CB 0.894 38.932 38.000 0.063 0.000 1.368 89 I HN 0.498 nan 8.210 nan 0.000 0.466 90 W N 4.954 126.198 121.300 -0.093 0.000 2.496 90 W HA 0.362 4.859 4.660 -0.271 0.000 0.327 90 W C -0.268 176.157 176.519 -0.157 0.000 1.086 90 W CA -0.593 56.678 57.345 -0.122 0.000 1.222 90 W CB 0.685 30.038 29.460 -0.179 0.000 1.304 90 W HN 0.303 nan 8.180 nan 0.000 0.547 91 D N 2.452 122.886 120.400 0.057 0.000 2.339 91 D HA 0.246 4.722 4.640 -0.274 0.000 0.241 91 D C -0.465 175.737 176.300 -0.163 0.000 1.183 91 D CA 0.128 54.085 54.000 -0.071 0.000 0.859 91 D CB 0.671 41.440 40.800 -0.051 0.000 1.067 91 D HN 0.157 nan 8.370 nan 0.000 0.484 92 c N 1.639 119.964 118.600 -0.458 0.000 2.454 92 c HA 0.684 5.090 4.570 -0.274 0.000 0.336 92 c C 0.472 174.203 174.090 -0.599 0.000 1.189 92 c CA -0.460 55.487 56.329 -0.635 0.000 1.877 92 c CB 1.758 43.579 42.510 -1.149 0.000 2.348 92 c HN 0.496 nan 8.230 nan 0.000 0.508 93 T N 0.660 115.024 114.554 -0.316 0.000 2.881 93 T HA 0.254 4.439 4.350 -0.274 0.000 0.290 93 T C -0.635 174.051 174.700 -0.023 0.000 1.000 93 T CA -0.279 61.739 62.100 -0.137 0.000 0.978 93 T CB 1.163 69.988 68.868 -0.070 0.000 0.997 93 T HN 0.842 nan 8.240 nan 0.000 0.443 94 c N 6.013 124.653 118.600 0.067 0.000 2.520 94 c HA 0.312 4.718 4.570 -0.274 0.000 0.369 94 c C 1.750 175.884 174.090 0.073 0.000 1.244 94 c CA -0.626 55.770 56.329 0.112 0.000 1.677 94 c CB -2.255 40.363 42.510 0.180 0.000 2.324 94 c HN 0.795 nan 8.230 nan 0.000 0.557 95 I N 4.797 125.400 120.570 0.056 0.000 2.339 95 I HA 0.198 4.204 4.170 -0.274 0.000 0.245 95 I C 2.083 178.230 176.117 0.049 0.000 1.096 95 I CA 1.987 63.313 61.300 0.042 0.000 1.408 95 I CB -1.782 36.236 38.000 0.029 0.000 1.092 95 I HN 1.006 nan 8.210 nan 0.000 0.423 96 G N 0.848 109.683 108.800 0.058 0.000 4.315 96 G HA2 -0.243 3.553 3.960 -0.274 0.000 0.280 96 G HA3 -0.243 3.553 3.960 -0.274 0.000 0.280 96 G C 0.870 175.796 174.900 0.044 0.000 1.649 96 G CA 0.807 45.941 45.100 0.057 0.000 1.108 96 G HN 1.172 nan 8.290 nan 0.000 0.667 97 A N 0.083 122.924 122.820 0.035 0.000 2.826 97 A HA 0.362 4.518 4.320 -0.274 0.000 0.274 97 A C 2.309 179.909 177.584 0.027 0.000 1.443 97 A CA 1.684 53.737 52.037 0.028 0.000 0.833 97 A CB -1.686 17.330 19.000 0.025 0.000 1.023 97 A HN 3.149 nan 8.150 nan 0.000 0.600 98 G N -2.424 106.393 108.800 0.029 0.000 2.175 98 G HA2 -0.341 3.454 3.960 -0.274 0.000 0.265 98 G HA3 -0.341 3.454 3.960 -0.274 0.000 0.265 98 G C 0.641 175.557 174.900 0.028 0.000 0.979 98 G CA 1.055 46.170 45.100 0.026 0.000 0.663 98 G HN 1.193 nan 8.290 nan 0.000 0.533 99 R N -0.678 119.843 120.500 0.034 0.000 2.566 99 R HA 0.349 4.525 4.340 -0.274 0.000 0.388 99 R C 1.495 177.825 176.300 0.050 0.000 0.989 99 R CA 0.640 56.762 56.100 0.036 0.000 1.164 99 R CB 0.266 30.584 30.300 0.030 0.000 1.459 99 R HN 1.337 nan 8.270 nan 0.000 0.553 100 G N 2.458 111.295 108.800 0.061 0.000 2.221 100 G HA2 -0.351 3.445 3.960 -0.274 0.000 0.265 100 G HA3 -0.351 3.445 3.960 -0.274 0.000 0.265 100 G C 0.111 175.061 174.900 0.083 0.000 1.041 100 G CA 0.674 45.826 45.100 0.087 0.000 0.807 100 G HN 0.324 nan 8.290 nan 0.000 0.502 101 R N -0.359 120.180 120.500 0.064 0.000 2.442 101 R HA 0.589 4.765 4.340 -0.274 0.000 0.291 101 R C 0.136 176.469 176.300 0.055 0.000 1.069 101 R CA -0.248 55.882 56.100 0.050 0.000 1.022 101 R CB 0.228 30.549 30.300 0.035 0.000 0.976 101 R HN 0.287 nan 8.270 nan 0.000 0.443 102 I N 2.368 122.963 120.570 0.041 0.000 2.498 102 I HA 0.180 4.186 4.170 -0.274 0.000 0.290 102 I C -0.428 175.680 176.117 -0.016 0.000 1.032 102 I CA -0.580 60.736 61.300 0.028 0.000 1.073 102 I CB 2.207 40.242 38.000 0.059 0.000 1.251 102 I HN 0.529 nan 8.210 nan 0.000 0.426 103 S N 5.046 120.725 115.700 -0.034 0.000 2.437 103 S HA 0.636 4.942 4.470 -0.274 0.000 0.305 103 S C -0.859 173.698 174.600 -0.071 0.000 1.109 103 S CA -0.319 57.857 58.200 -0.040 0.000 1.099 103 S CB 0.571 63.760 63.200 -0.019 0.000 1.004 103 S HN 0.683 nan 8.310 nan 0.000 0.475 104 c N 2.697 121.270 118.600 -0.045 0.000 2.634 104 c HA 0.918 5.324 4.570 -0.274 0.000 0.313 104 c C 0.150 174.378 174.090 0.230 0.000 1.198 104 c CA -0.598 55.738 56.329 0.013 0.000 1.605 104 c CB 1.504 43.954 42.510 -0.100 0.000 2.196 104 c HN 0.881 nan 8.230 nan 0.000 0.486 105 T N 0.859 115.588 114.554 0.291 0.000 2.923 105 T HA 0.549 4.734 4.350 -0.274 0.000 0.311 105 T C 0.146 174.865 174.700 0.031 0.000 1.183 105 T CA -0.484 61.757 62.100 0.235 0.000 1.020 105 T CB 0.908 69.824 68.868 0.080 0.000 1.165 105 T HN 0.695 nan 8.240 nan 0.000 0.482 106 I N 1.361 121.767 120.570 -0.273 0.000 3.976 106 I HA 0.486 4.491 4.170 -0.274 0.000 0.337 106 I C 1.853 177.888 176.117 -0.137 0.000 1.359 106 I CA -0.209 60.868 61.300 -0.373 0.000 1.098 106 I CB -0.072 37.465 38.000 -0.771 0.000 1.027 106 I HN 0.522 nan 8.210 nan 0.000 0.394 107 A N 2.154 124.931 122.820 -0.073 0.000 2.070 107 A HA -0.101 4.054 4.320 -0.274 0.000 0.220 107 A C 1.447 179.026 177.584 -0.009 0.000 1.159 107 A CA 1.566 53.587 52.037 -0.026 0.000 0.656 107 A CB -0.903 18.092 19.000 -0.008 0.000 0.800 107 A HN 0.663 nan 8.150 nan 0.000 0.453 108 N N -1.042 117.648 118.700 -0.017 0.000 2.238 108 N HA 0.224 4.800 4.740 -0.274 0.000 0.222 108 N C -0.058 175.443 175.510 -0.015 0.000 1.133 108 N CA -0.079 52.967 53.050 -0.007 0.000 0.854 108 N CB 0.555 39.038 38.487 -0.007 0.000 1.041 108 N HN 0.334 nan 8.380 nan 0.000 0.510 109 R N -0.463 120.017 120.500 -0.032 0.000 2.867 109 R HA 0.592 4.768 4.340 -0.274 0.000 0.268 109 R C -1.281 174.958 176.300 -0.102 0.000 1.014 109 R CA -0.722 55.320 56.100 -0.097 0.000 0.946 109 R CB 1.656 31.858 30.300 -0.163 0.000 1.208 109 R HN 0.029 nan 8.270 nan 0.000 0.477 110 c N 0.802 119.290 118.600 -0.187 0.000 2.411 110 c HA 0.489 4.895 4.570 -0.274 0.000 0.330 110 c C -0.740 173.044 174.090 -0.510 0.000 1.224 110 c CA -0.793 55.490 56.329 -0.076 0.000 1.770 110 c CB 0.568 43.204 42.510 0.209 0.000 2.297 110 c HN 0.760 nan 8.230 nan 0.000 0.507 111 H N 1.202 120.259 119.070 -0.021 0.000 2.800 111 H HA 0.557 4.934 4.556 -0.298 0.000 0.322 111 H C -0.316 174.890 175.328 -0.204 0.000 0.979 111 H CA 0.049 56.009 56.048 -0.147 0.000 1.277 111 H CB 0.969 30.650 29.762 -0.135 0.000 1.484 111 H HN 0.608 nan 8.280 nan 0.000 0.512 112 E N 2.005 122.038 120.200 -0.278 0.000 2.331 112 E HA 0.350 4.536 4.350 -0.274 0.000 0.275 112 E C 0.331 176.807 176.600 -0.206 0.000 0.895 112 E CA -0.265 55.891 56.400 -0.407 0.000 0.753 112 E CB 1.740 30.880 29.700 -0.933 0.000 1.216 112 E HN 0.882 nan 8.360 nan 0.000 0.434 113 G N 2.231 110.955 108.800 -0.126 0.000 2.321 113 G HA2 -0.261 3.535 3.960 -0.274 0.000 0.287 113 G HA3 -0.261 3.535 3.960 -0.274 0.000 0.287 113 G C 0.966 175.824 174.900 -0.071 0.000 1.018 113 G CA 1.216 46.280 45.100 -0.060 0.000 0.855 113 G HN 1.444 nan 8.290 nan 0.000 0.507 114 G N -2.462 106.293 108.800 -0.076 0.000 2.184 114 G HA2 -0.253 3.543 3.960 -0.274 0.000 0.264 114 G HA3 -0.253 3.543 3.960 -0.274 0.000 0.264 114 G C 0.380 175.196 174.900 -0.139 0.000 0.975 114 G CA 1.317 46.369 45.100 -0.080 0.000 0.642 114 G HN 1.050 nan 8.290 nan 0.000 0.536 115 Q N -0.293 119.363 119.800 -0.240 0.000 2.240 115 Q HA 0.722 4.898 4.340 -0.274 0.000 0.260 115 Q C -0.397 175.230 176.000 -0.623 0.000 1.018 115 Q CA -0.334 55.186 55.803 -0.472 0.000 0.898 115 Q CB 1.818 30.131 28.738 -0.709 0.000 1.301 115 Q HN 0.281 nan 8.270 nan 0.000 0.469 116 S N 0.122 115.313 115.700 -0.848 0.000 2.502 116 S HA 0.696 5.002 4.470 -0.274 0.000 0.304 116 S C -1.675 172.288 174.600 -1.063 0.000 1.097 116 S CA -0.337 57.392 58.200 -0.786 0.000 1.045 116 S CB 0.319 63.337 63.200 -0.303 0.000 1.019 116 S HN 0.387 nan 8.310 nan 0.000 0.481 117 Y N 2.016 121.950 120.300 -0.609 0.000 2.536 117 Y HA 0.522 5.005 4.550 -0.112 0.000 0.347 117 Y C 0.450 176.178 175.900 -0.286 0.000 1.000 117 Y CA -1.030 56.795 58.100 -0.457 0.000 1.051 117 Y CB 1.469 39.529 38.460 -0.667 0.000 1.259 117 Y HN 0.446 nan 8.280 nan 0.000 0.468 118 K N 1.590 121.997 120.400 0.011 0.000 2.106 118 K HA 0.496 4.652 4.320 -0.274 0.000 0.246 118 K C -0.581 176.062 176.600 0.072 0.000 0.987 118 K CA -0.863 55.433 56.287 0.015 0.000 0.904 118 K CB 1.441 33.948 32.500 0.013 0.000 1.071 118 K HN 0.561 nan 8.250 nan 0.000 0.453 119 I N 1.480 122.082 120.570 0.054 0.000 2.752 119 I HA -0.160 3.846 4.170 -0.274 0.000 0.289 119 I C 1.353 177.515 176.117 0.076 0.000 1.197 119 I CA 1.288 62.630 61.300 0.070 0.000 1.432 119 I CB -0.012 38.015 38.000 0.045 0.000 1.359 119 I HN 1.064 nan 8.210 nan 0.000 0.571 120 G N 4.135 112.989 108.800 0.090 0.000 2.241 120 G HA2 -0.228 3.568 3.960 -0.274 0.000 0.244 120 G HA3 -0.228 3.568 3.960 -0.274 0.000 0.244 120 G C 0.100 175.061 174.900 0.103 0.000 0.998 120 G CA -0.298 44.848 45.100 0.076 0.000 0.621 120 G HN 0.589 nan 8.290 nan 0.000 0.519 121 D N 1.637 122.133 120.400 0.159 0.000 2.423 121 D HA 0.496 4.972 4.640 -0.274 0.000 0.238 121 D C 1.060 177.513 176.300 0.255 0.000 1.142 121 D CA 1.419 55.549 54.000 0.218 0.000 0.884 121 D CB 1.149 42.122 40.800 0.288 0.000 1.199 121 D HN 0.636 nan 8.370 nan 0.000 0.438 122 T N -1.489 113.190 114.554 0.208 0.000 2.916 122 T HA 0.796 4.982 4.350 -0.274 0.000 0.292 122 T C -1.021 173.807 174.700 0.213 0.000 1.055 122 T CA -1.037 61.097 62.100 0.057 0.000 1.009 122 T CB 1.380 70.212 68.868 -0.061 0.000 1.118 122 T HN 0.623 nan 8.240 nan 0.000 0.497 123 W N -0.339 120.812 121.300 -0.247 0.000 3.005 123 W HA 0.795 5.348 4.660 -0.178 0.000 0.343 123 W C -1.453 174.981 176.519 -0.141 0.000 1.243 123 W CA -1.198 56.023 57.345 -0.207 0.000 1.186 123 W CB 1.073 30.317 29.460 -0.360 0.000 1.453 123 W HN 0.568 nan 8.180 nan 0.000 0.575 124 R N 2.099 122.647 120.500 0.080 0.000 2.664 124 R HA 0.674 4.850 4.340 -0.274 0.000 0.286 124 R C -0.688 175.654 176.300 0.070 0.000 0.967 124 R CA -1.178 54.922 56.100 -0.001 0.000 0.933 124 R CB 1.995 32.312 30.300 0.030 0.000 1.146 124 R HN 0.847 nan 8.270 nan 0.000 0.468 125 R N 0.707 121.217 120.500 0.018 0.000 2.561 125 R HA 0.465 4.641 4.340 -0.274 0.000 0.266 125 R C -3.043 173.268 176.300 0.018 0.000 1.091 125 R CA -1.893 54.232 56.100 0.043 0.000 0.927 125 R CB 1.738 32.077 30.300 0.065 0.000 1.240 125 R HN 0.228 nan 8.270 nan 0.000 0.449 126 P HA -0.079 nan 4.420 nan 0.000 0.266 126 P C -0.837 176.432 177.300 -0.051 0.000 1.195 126 P CA 0.089 63.179 63.100 -0.017 0.000 0.768 126 P CB 0.319 32.003 31.700 -0.027 0.000 0.838 127 H N 2.450 121.390 119.070 -0.216 0.000 3.091 127 H HA 0.083 4.476 4.556 -0.272 0.000 0.289 127 H C 0.772 175.964 175.328 -0.227 0.000 0.995 127 H CA 0.147 56.018 56.048 -0.296 0.000 1.461 127 H CB 0.188 29.477 29.762 -0.787 0.000 1.510 127 H HN 0.510 nan 8.280 nan 0.000 0.546 131 G N 0.232 108.899 108.800 -0.222 0.000 3.948 131 G HA2 0.683 4.479 3.960 -0.274 0.000 0.300 131 G HA3 0.683 4.479 3.960 -0.274 0.000 0.300 131 G C -0.826 174.043 174.900 -0.050 0.000 1.318 131 G CA 0.027 45.035 45.100 -0.153 0.000 0.768 131 G HN 1.158 nan 8.290 nan 0.000 0.504 132 Y N -0.913 119.416 120.300 0.049 0.000 2.644 132 Y HA 0.801 5.187 4.550 -0.273 0.000 0.338 132 Y C -0.177 175.752 175.900 0.048 0.000 1.119 132 Y CA -2.204 55.909 58.100 0.022 0.000 1.060 132 Y CB 0.996 39.445 38.460 -0.019 0.000 1.294 132 Y HN 0.064 nan 8.280 nan 0.000 0.472 133 M N 2.459 122.184 119.600 0.209 0.000 2.250 133 M HA 0.406 4.722 4.480 -0.274 0.000 0.344 133 M C -0.779 175.629 176.300 0.181 0.000 1.150 133 M CA -0.360 55.015 55.300 0.126 0.000 1.147 133 M CB 0.965 33.608 32.600 0.072 0.000 1.498 133 M HN 0.697 nan 8.290 nan 0.000 0.461 134 L N 0.978 122.266 121.223 0.108 0.000 2.331 134 L HA 0.471 4.647 4.340 -0.274 0.000 0.275 134 L C 0.275 177.115 176.870 -0.049 0.000 1.022 134 L CA -0.538 54.344 54.840 0.069 0.000 0.812 134 L CB 1.371 43.476 42.059 0.076 0.000 1.257 134 L HN 0.641 nan 8.230 nan 0.000 0.435 135 E N 1.324 121.467 120.200 -0.094 0.000 2.175 135 E HA 0.421 4.606 4.350 -0.274 0.000 0.278 135 E C -1.549 174.847 176.600 -0.339 0.000 0.969 135 E CA -0.612 55.667 56.400 -0.203 0.000 0.796 135 E CB 1.442 31.055 29.700 -0.145 0.000 1.104 135 E HN 0.613 nan 8.360 nan 0.000 0.395 136 c N 3.454 121.645 118.600 -0.681 0.000 2.435 136 c HA 0.700 5.105 4.570 -0.274 0.000 0.333 136 c C -0.314 173.094 174.090 -1.135 0.000 1.202 136 c CA -0.807 54.901 56.329 -1.036 0.000 1.830 136 c CB 1.114 42.512 42.510 -1.853 0.000 2.326 136 c HN 0.560 nan 8.230 nan 0.000 0.507 137 V N 1.840 121.311 119.914 -0.738 0.000 2.876 137 V HA 0.609 4.565 4.120 -0.274 0.000 0.312 137 V C -0.599 175.460 176.094 -0.060 0.000 1.085 137 V CA -0.425 61.643 62.300 -0.386 0.000 0.945 137 V CB 1.798 33.526 31.823 -0.157 0.000 1.017 137 V HN 1.121 nan 8.190 nan 0.000 0.428 138 c N 6.748 125.484 118.600 0.228 0.000 2.303 138 c HA 0.508 4.914 4.570 -0.274 0.000 0.341 138 c C 1.197 175.393 174.090 0.176 0.000 1.244 138 c CA -0.348 56.186 56.329 0.342 0.000 1.765 138 c CB -1.080 41.654 42.510 0.374 0.000 2.379 138 c HN 0.945 nan 8.230 nan 0.000 0.530 139 L N 5.164 126.478 121.223 0.152 0.000 2.316 139 L HA 0.326 4.502 4.340 -0.274 0.000 0.207 139 L C 2.157 179.066 176.870 0.066 0.000 1.070 139 L CA 1.005 55.893 54.840 0.079 0.000 0.820 139 L CB -0.693 41.393 42.059 0.044 0.000 0.992 139 L HN 1.024 nan 8.230 nan 0.000 0.466 140 G N 0.220 109.068 108.800 0.080 0.000 4.951 140 G HA2 -0.383 3.413 3.960 -0.274 0.000 0.295 140 G HA3 -0.383 3.413 3.960 -0.274 0.000 0.295 140 G C 0.457 175.373 174.900 0.027 0.000 1.540 140 G CA 0.165 45.297 45.100 0.052 0.000 1.044 140 G HN 0.294 nan 8.290 nan 0.000 0.731 141 N N 1.130 119.840 118.700 0.016 0.000 2.693 141 N HA -0.107 4.469 4.740 -0.274 0.000 0.249 141 N C 1.764 177.274 175.510 -0.000 0.000 1.119 141 N CA 2.877 55.929 53.050 0.003 0.000 0.717 141 N CB -1.510 36.973 38.487 -0.006 0.000 1.071 141 N HN 2.541 nan 8.380 nan 0.000 0.555 142 G N -0.454 108.348 108.800 0.004 0.000 2.159 142 G HA2 -0.354 3.442 3.960 -0.274 0.000 0.256 142 G HA3 -0.354 3.442 3.960 -0.274 0.000 0.256 142 G C 0.284 175.184 174.900 0.000 0.000 0.977 142 G CA 1.028 46.130 45.100 0.002 0.000 0.652 142 G HN 0.793 nan 8.290 nan 0.000 0.531 143 K N -1.567 118.833 120.400 0.001 0.000 2.972 143 K HA 0.501 4.657 4.320 -0.274 0.000 0.187 143 K C 1.090 177.697 176.600 0.012 0.000 1.122 143 K CA 0.211 56.497 56.287 -0.002 0.000 1.080 143 K CB 0.359 32.850 32.500 -0.015 0.000 0.720 143 K HN 1.591 nan 8.250 nan 0.000 0.429 144 G N 1.637 110.457 108.800 0.033 0.000 2.283 144 G HA2 -0.369 3.427 3.960 -0.274 0.000 0.280 144 G HA3 -0.369 3.427 3.960 -0.274 0.000 0.280 144 G C -0.240 174.747 174.900 0.145 0.000 1.029 144 G CA 0.843 45.997 45.100 0.091 0.000 0.840 144 G HN 0.679 nan 8.290 nan 0.000 0.505 145 E N 0.408 120.648 120.200 0.066 0.000 2.344 145 E HA 0.425 4.611 4.350 -0.274 0.000 0.270 145 E C 0.896 177.567 176.600 0.119 0.000 1.021 145 E CA -0.745 55.647 56.400 -0.015 0.000 0.887 145 E CB 0.306 29.975 29.700 -0.052 0.000 0.997 145 E HN 0.484 nan 8.360 nan 0.000 0.429 146 W N 2.624 123.961 121.300 0.062 0.000 2.975 146 W HA 0.575 5.093 4.660 -0.237 0.000 0.342 146 W C -1.396 175.120 176.519 -0.004 0.000 1.168 146 W CA -1.049 56.336 57.345 0.067 0.000 1.141 146 W CB 0.645 30.239 29.460 0.225 0.000 1.445 146 W HN 0.515 nan 8.180 nan 0.000 0.560 147 T N -0.732 113.957 114.554 0.225 0.000 2.933 147 T HA 0.598 4.783 4.350 -0.274 0.000 0.305 147 T C -1.297 173.451 174.700 0.080 0.000 1.092 147 T CA -0.374 61.773 62.100 0.078 0.000 1.008 147 T CB 1.211 70.057 68.868 -0.036 0.000 1.102 147 T HN 0.611 nan 8.240 nan 0.000 0.469 148 c N 3.222 121.892 118.600 0.117 0.000 2.408 148 c HA 0.899 5.304 4.570 -0.274 0.000 0.321 148 c C -0.120 173.990 174.090 0.034 0.000 1.245 148 c CA -0.858 55.486 56.329 0.025 0.000 1.523 148 c CB 0.586 43.156 42.510 0.099 0.000 2.178 148 c HN 1.197 nan 8.230 nan 0.000 0.488 149 K N 1.914 122.310 120.400 -0.007 0.000 2.482 149 K HA 0.696 4.852 4.320 -0.274 0.000 0.257 149 K C -3.323 173.292 176.600 0.026 0.000 0.969 149 K CA -1.652 54.645 56.287 0.017 0.000 0.842 149 K CB 1.360 33.846 32.500 -0.022 0.000 1.359 149 K HN 0.167 nan 8.250 nan 0.000 0.441 150 P HA -0.018 nan 4.420 nan 0.000 0.264 150 P C -0.717 176.569 177.300 -0.024 0.000 1.183 150 P CA -0.064 63.046 63.100 0.016 0.000 0.763 150 P CB 0.141 31.713 31.700 -0.214 0.000 0.807 151 I N 0.000 120.573 120.570 0.006 0.000 2.984 151 I HA 0.000 4.006 4.170 -0.274 0.000 0.288 151 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 151 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494