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 3jyv_1_Q DATA FIRST_RESID 67 DATA SEQUENCE RGKILTGTVV STKMHRTIVI RRAYLHYIPK YNRYEKRHKN VPVHVSPAFR DATA SEQUENCE VQVGDIVTVG QCRPISKTVR FNVVKVSAAA 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 67 R HA 0.000 nan 4.340 nan 0.000 0.208 67 R C 0.000 176.339 176.300 0.066 0.000 0.893 67 R CA 0.000 56.140 56.100 0.066 0.000 0.921 67 R CB 0.000 30.362 30.300 0.103 0.000 0.687 68 G N 2.708 111.544 108.800 0.060 0.000 3.274 68 G HA2 -0.401 3.559 3.960 0.000 0.000 0.313 68 G HA3 -0.401 3.559 3.960 0.000 0.000 0.313 68 G C 0.142 175.075 174.900 0.055 0.000 1.295 68 G CA 0.822 45.950 45.100 0.048 0.000 1.004 68 G HN 0.353 nan 8.290 nan 0.000 0.614 69 K N 1.212 121.640 120.400 0.047 0.000 2.469 69 K HA 0.357 4.677 4.320 0.000 0.000 0.274 69 K C 0.549 177.173 176.600 0.039 0.000 0.983 69 K CA -0.167 56.142 56.287 0.037 0.000 0.974 69 K CB 0.016 32.534 32.500 0.030 0.000 0.913 69 K HN 0.354 nan 8.250 nan 0.000 0.493 70 I N 6.079 126.662 120.570 0.021 0.000 2.436 70 I HA 0.023 4.193 4.170 0.000 0.000 0.289 70 I C 0.262 176.370 176.117 -0.015 0.000 1.083 70 I CA -0.148 61.157 61.300 0.007 0.000 1.372 70 I CB 0.245 38.244 38.000 -0.002 0.000 1.408 70 I HN 0.435 nan 8.210 nan 0.000 0.516 71 L N 4.916 126.118 121.223 -0.034 0.000 2.569 71 L HA 0.424 4.764 4.340 0.000 0.000 0.247 71 L C 0.825 177.623 176.870 -0.120 0.000 1.135 71 L CA -0.509 54.285 54.840 -0.076 0.000 0.812 71 L CB 0.948 42.955 42.059 -0.088 0.000 1.431 71 L HN 0.479 nan 8.230 nan 0.000 0.499 72 T N -0.889 113.561 114.554 -0.174 0.000 2.788 72 T HA 0.600 4.950 4.350 0.000 0.000 0.280 72 T C -0.241 174.331 174.700 -0.213 0.000 0.984 72 T CA 0.077 62.067 62.100 -0.183 0.000 0.972 72 T CB 0.934 69.682 68.868 -0.201 0.000 1.039 72 T HN 0.806 nan 8.240 nan 0.000 0.530 73 G N 1.928 110.615 108.800 -0.189 0.000 1.788 73 G HA2 0.399 4.359 3.960 0.000 0.000 0.267 73 G HA3 0.399 4.359 3.960 0.000 0.000 0.267 73 G C -0.530 174.279 174.900 -0.152 0.000 1.786 73 G CA -0.260 44.724 45.100 -0.194 0.000 0.915 73 G HN 0.913 nan 8.290 nan 0.000 0.625 74 T N -0.999 113.467 114.554 -0.146 0.000 2.867 74 T HA 0.714 5.065 4.350 0.000 0.000 0.282 74 T C 0.352 174.991 174.700 -0.101 0.000 1.000 74 T CA -0.801 61.231 62.100 -0.113 0.000 1.042 74 T CB 2.213 71.020 68.868 -0.100 0.000 0.973 74 T HN 0.673 nan 8.240 nan 0.000 0.465 75 V N 3.536 123.403 119.914 -0.079 0.000 2.614 75 V HA 0.232 4.352 4.120 0.000 0.000 0.291 75 V C 1.164 177.236 176.094 -0.036 0.000 1.049 75 V CA -0.234 62.031 62.300 -0.059 0.000 1.038 75 V CB 1.082 32.871 31.823 -0.057 0.000 0.980 75 V HN 0.903 nan 8.190 nan 0.000 0.481 76 V N 3.432 123.335 119.914 -0.017 0.000 2.784 76 V HA 0.248 4.368 4.120 0.000 0.000 0.231 76 V C 1.116 177.222 176.094 0.021 0.000 1.128 76 V CA 1.039 63.343 62.300 0.006 0.000 1.178 76 V CB 1.363 33.201 31.823 0.025 0.000 0.943 76 V HN 0.785 nan 8.190 nan 0.000 0.500 77 S N 1.105 116.824 115.700 0.031 0.000 2.480 77 S HA 0.585 5.055 4.470 0.000 0.000 0.286 77 S C -0.284 174.355 174.600 0.065 0.000 1.180 77 S CA 0.154 58.378 58.200 0.040 0.000 1.075 77 S CB 0.442 63.665 63.200 0.039 0.000 0.996 77 S HN 0.865 nan 8.310 nan 0.000 0.487 78 T N 2.361 116.959 114.554 0.073 0.000 2.937 78 T HA 0.595 4.946 4.350 0.000 0.000 0.297 78 T C -0.119 174.611 174.700 0.050 0.000 0.991 78 T CA -0.865 61.314 62.100 0.133 0.000 0.990 78 T CB 1.625 70.606 68.868 0.189 0.000 0.991 78 T HN 0.658 nan 8.240 nan 0.000 0.440 79 K N 1.195 121.583 120.400 -0.020 0.000 3.010 79 K HA 0.275 4.595 4.320 0.000 0.000 0.205 79 K C 0.100 176.513 176.600 -0.311 0.000 1.704 79 K CA -0.255 55.956 56.287 -0.127 0.000 1.297 79 K CB 0.058 32.490 32.500 -0.114 0.000 2.032 79 K HN 0.388 nan 8.250 nan 0.000 0.573 80 M N 1.270 120.684 119.600 -0.310 0.000 2.114 80 M HA 0.198 4.678 4.480 0.000 0.000 0.280 80 M C 0.183 176.097 176.300 -0.645 0.000 1.209 80 M CA -0.126 54.906 55.300 -0.447 0.000 1.044 80 M CB 0.146 32.612 32.600 -0.223 0.000 1.404 80 M HN 0.036 nan 8.290 nan 0.000 0.499 81 H N 0.945 119.833 119.070 -0.304 0.000 2.525 81 H HA 0.457 5.013 4.556 0.000 0.000 0.339 81 H C 0.410 175.667 175.328 -0.118 0.000 1.109 81 H CA 0.023 55.886 56.048 -0.308 0.000 1.352 81 H CB 0.782 30.449 29.762 -0.157 0.000 1.461 81 H HN 0.559 nan 8.280 nan 0.000 0.533 82 R N -0.174 120.417 120.500 0.152 0.000 1.195 82 R HA -0.165 4.175 4.340 0.000 0.000 0.014 82 R C 0.042 176.339 176.300 -0.005 0.000 0.961 82 R CA 1.951 58.058 56.100 0.011 0.000 1.984 82 R CB -1.652 28.578 30.300 -0.117 0.000 0.125 82 R HN 0.566 nan 8.270 nan 0.000 0.732 83 T N 2.904 117.488 114.554 0.050 0.000 2.909 83 T HA 0.670 5.020 4.350 0.000 0.000 0.286 83 T C 0.484 175.288 174.700 0.172 0.000 1.002 83 T CA -0.131 62.026 62.100 0.095 0.000 1.074 83 T CB 1.058 70.009 68.868 0.140 0.000 0.984 83 T HN 0.364 nan 8.240 nan 0.000 0.495 84 I N -1.534 119.113 120.570 0.128 0.000 3.457 84 I HA 0.877 5.047 4.170 0.000 0.000 0.307 84 I C -1.280 174.878 176.117 0.068 0.000 1.138 84 I CA -1.467 59.900 61.300 0.111 0.000 0.974 84 I CB 1.808 39.848 38.000 0.067 0.000 1.324 84 I HN 0.243 nan 8.210 nan 0.000 0.485 85 V N 2.490 122.432 119.914 0.047 0.000 2.680 85 V HA 0.577 4.697 4.120 0.000 0.000 0.309 85 V C -0.121 175.969 176.094 -0.006 0.000 1.052 85 V CA -0.539 61.779 62.300 0.030 0.000 0.908 85 V CB 1.742 33.591 31.823 0.044 0.000 1.001 85 V HN 0.693 nan 8.190 nan 0.000 0.431 86 I N 1.186 121.731 120.570 -0.041 0.000 2.846 86 I HA 0.751 4.921 4.170 0.000 0.000 0.307 86 I C -0.381 175.659 176.117 -0.127 0.000 1.053 86 I CA -1.041 60.204 61.300 -0.091 0.000 1.050 86 I CB 1.959 39.880 38.000 -0.131 0.000 1.239 86 I HN 0.598 nan 8.210 nan 0.000 0.439 87 R N 3.385 123.772 120.500 -0.189 0.000 2.393 87 R HA 0.573 4.913 4.340 0.000 0.000 0.310 87 R C -0.900 175.216 176.300 -0.306 0.000 0.968 87 R CA -0.631 55.269 56.100 -0.332 0.000 0.867 87 R CB 1.383 31.419 30.300 -0.441 0.000 1.124 87 R HN 0.788 nan 8.270 nan 0.000 0.450 88 R N 1.772 122.074 120.500 -0.330 0.000 2.674 88 R HA 0.673 5.013 4.340 0.000 0.000 0.266 88 R C -0.984 175.051 176.300 -0.441 0.000 1.016 88 R CA -0.770 55.093 56.100 -0.395 0.000 1.062 88 R CB 2.048 32.090 30.300 -0.430 0.000 1.142 88 R HN 0.654 nan 8.270 nan 0.000 0.517 89 A N 1.336 123.806 122.820 -0.583 0.000 2.498 89 A HA 0.726 5.046 4.320 0.000 0.000 0.298 89 A C -1.699 175.445 177.584 -0.733 0.000 1.075 89 A CA -0.549 51.213 52.037 -0.458 0.000 0.714 89 A CB 1.090 19.937 19.000 -0.255 0.000 1.299 89 A HN 0.639 nan 8.150 nan 0.000 0.407 90 Y N -0.731 119.527 120.300 -0.069 0.000 2.705 90 Y HA 0.739 5.289 4.550 0.000 0.000 0.332 90 Y C -0.669 175.189 175.900 -0.068 0.000 1.157 90 Y CA -0.924 57.138 58.100 -0.063 0.000 1.091 90 Y CB 1.909 40.343 38.460 -0.043 0.000 1.301 90 Y HN 0.529 nan 8.280 nan 0.000 0.488 91 L N 1.614 122.904 121.223 0.111 0.000 2.490 91 L HA 0.343 4.683 4.340 0.000 0.000 0.256 91 L C -1.149 175.760 176.870 0.065 0.000 1.089 91 L CA -0.025 54.788 54.840 -0.046 0.000 0.916 91 L CB 0.224 42.096 42.059 -0.312 0.000 1.188 91 L HN 0.720 nan 8.230 nan 0.000 0.476 92 H N 2.298 121.407 119.070 0.065 0.000 2.567 92 H HA 0.377 4.933 4.556 0.000 0.000 0.345 92 H C -1.296 174.142 175.328 0.183 0.000 1.169 92 H CA -0.737 55.373 56.048 0.103 0.000 1.227 92 H CB 1.364 31.173 29.762 0.079 0.000 1.607 92 H HN 0.463 nan 8.280 nan 0.000 0.534 93 Y N 2.579 122.721 120.300 -0.262 0.000 2.323 93 Y HA 0.209 4.759 4.550 0.000 0.000 0.331 93 Y C 0.423 175.989 175.900 -0.558 0.000 1.092 93 Y CA -0.793 57.118 58.100 -0.315 0.000 1.150 93 Y CB 1.091 39.407 38.460 -0.241 0.000 1.200 93 Y HN 0.377 nan 8.280 nan 0.000 0.472 94 I N 6.138 126.677 120.570 -0.052 0.000 2.371 94 I HA 0.129 4.299 4.170 0.000 0.000 0.290 94 I C -1.790 174.355 176.117 0.046 0.000 1.028 94 I CA -1.788 59.503 61.300 -0.016 0.000 1.345 94 I CB 1.020 39.038 38.000 0.031 0.000 1.407 94 I HN 0.500 nan 8.210 nan 0.000 0.501 95 P HA -0.115 nan 4.420 nan 0.000 0.219 95 P C 1.391 178.676 177.300 -0.025 0.000 1.150 95 P CA 1.142 64.233 63.100 -0.016 0.000 0.814 95 P CB 0.216 31.921 31.700 0.008 0.000 0.787 96 K N -2.124 118.286 120.400 0.016 0.000 2.284 96 K HA -0.019 4.301 4.320 0.000 0.000 0.198 96 K C 1.716 178.264 176.600 -0.087 0.000 1.048 96 K CA 0.550 56.797 56.287 -0.067 0.000 0.987 96 K CB -0.127 32.299 32.500 -0.124 0.000 0.800 96 K HN 0.029 nan 8.250 nan 0.000 0.486 97 Y N 0.704 120.960 120.300 -0.073 0.000 2.130 97 Y HA -0.073 4.477 4.550 0.000 0.000 0.287 97 Y C 1.151 176.983 175.900 -0.114 0.000 1.124 97 Y CA 1.367 59.427 58.100 -0.066 0.000 1.118 97 Y CB -0.174 38.267 38.460 -0.032 0.000 0.994 97 Y HN 0.205 nan 8.280 nan 0.000 0.497 98 N N -0.497 118.214 118.700 0.018 0.000 2.818 98 N HA -0.208 4.533 4.740 0.000 0.000 0.250 98 N C -0.744 174.723 175.510 -0.072 0.000 1.108 98 N CA 0.319 53.225 53.050 -0.241 0.000 0.745 98 N CB -0.620 37.647 38.487 -0.366 0.000 1.104 98 N HN 0.229 nan 8.380 nan 0.000 0.557 99 R N -0.163 120.378 120.500 0.068 0.000 2.598 99 R HA 0.397 4.738 4.340 0.000 0.000 0.279 99 R C -0.390 175.939 176.300 0.048 0.000 0.984 99 R CA -0.612 55.509 56.100 0.035 0.000 0.999 99 R CB 0.640 30.957 30.300 0.028 0.000 1.114 99 R HN 0.073 nan 8.270 nan 0.000 0.493 100 Y N 0.919 121.264 120.300 0.075 0.000 2.300 100 Y HA 0.103 4.653 4.550 0.000 0.000 0.328 100 Y C 0.998 176.870 175.900 -0.047 0.000 1.270 100 Y CA -0.106 57.962 58.100 -0.053 0.000 1.352 100 Y CB 0.736 39.115 38.460 -0.134 0.000 1.286 100 Y HN 0.588 nan 8.280 nan 0.000 0.536 101 E N 0.369 120.669 120.200 0.166 0.000 2.447 101 E HA 0.686 5.036 4.350 0.000 0.000 0.258 101 E C -1.621 175.035 176.600 0.094 0.000 0.916 101 E CA -1.432 55.020 56.400 0.088 0.000 0.846 101 E CB 2.571 32.310 29.700 0.066 0.000 1.517 101 E HN 0.432 nan 8.360 nan 0.000 0.418 102 K N -0.155 120.294 120.400 0.082 0.000 2.546 102 K HA 0.405 4.725 4.320 0.000 0.000 0.264 102 K C -1.261 175.400 176.600 0.103 0.000 0.937 102 K CA -0.813 55.520 56.287 0.077 0.000 0.833 102 K CB 1.643 34.160 32.500 0.028 0.000 1.378 102 K HN 0.468 nan 8.250 nan 0.000 0.432 103 R N 1.238 121.821 120.500 0.138 0.000 2.919 103 R HA 0.404 4.744 4.340 0.000 0.000 0.260 103 R C -0.750 175.635 176.300 0.142 0.000 1.067 103 R CA -0.827 55.370 56.100 0.162 0.000 1.003 103 R CB 1.015 31.449 30.300 0.223 0.000 1.192 103 R HN 0.664 nan 8.270 nan 0.000 0.488 104 H N 0.734 119.844 119.070 0.067 0.000 2.622 104 H HA 0.531 5.087 4.556 0.000 0.000 0.363 104 H C -1.178 174.186 175.328 0.061 0.000 1.151 104 H CA -0.530 55.542 56.048 0.040 0.000 1.184 104 H CB 2.024 31.798 29.762 0.021 0.000 1.643 104 H HN 0.279 nan 8.280 nan 0.000 0.531 105 K N 2.866 123.306 120.400 0.067 0.000 2.550 105 K HA 0.167 4.487 4.320 0.000 0.000 0.252 105 K C -1.348 175.314 176.600 0.103 0.000 0.943 105 K CA -0.722 55.662 56.287 0.163 0.000 0.806 105 K CB 1.091 33.663 32.500 0.121 0.000 1.289 105 K HN 0.582 nan 8.250 nan 0.000 0.435 106 N N 3.719 122.534 118.700 0.190 0.000 2.405 106 N HA 0.181 4.922 4.740 0.000 0.000 0.260 106 N C -1.355 174.199 175.510 0.074 0.000 1.152 106 N CA -0.022 53.105 53.050 0.130 0.000 0.948 106 N CB 0.627 39.193 38.487 0.133 0.000 1.111 106 N HN 0.334 nan 8.380 nan 0.000 0.485 107 V N 6.876 126.804 119.914 0.023 0.000 2.376 107 V HA 0.393 4.513 4.120 0.000 0.000 0.287 107 V C -2.071 174.046 176.094 0.038 0.000 1.015 107 V CA -1.542 60.770 62.300 0.019 0.000 0.834 107 V CB 1.560 33.314 31.823 -0.116 0.000 1.001 107 V HN 0.606 nan 8.190 nan 0.000 0.428 108 P HA 0.381 nan 4.420 nan 0.000 0.278 108 P C -0.884 176.507 177.300 0.152 0.000 1.238 108 P CA -0.121 63.042 63.100 0.105 0.000 0.794 108 P CB 2.360 34.126 31.700 0.111 0.000 0.955 109 V N 2.621 122.616 119.914 0.135 0.000 2.891 109 V HA 0.299 4.419 4.120 0.000 0.000 0.304 109 V C -1.327 174.868 176.094 0.169 0.000 1.171 109 V CA -0.720 61.682 62.300 0.171 0.000 0.943 109 V CB 1.885 33.759 31.823 0.085 0.000 1.037 109 V HN 0.690 nan 8.190 nan 0.000 0.427 110 H N 3.713 122.844 119.070 0.102 0.000 2.525 110 H HA 0.668 5.224 4.556 0.000 0.000 0.339 110 H C 0.223 175.586 175.328 0.057 0.000 1.109 110 H CA 0.656 56.756 56.048 0.088 0.000 1.352 110 H CB 1.920 31.732 29.762 0.082 0.000 1.461 110 H HN 0.493 nan 8.280 nan 0.000 0.533 111 V N 2.334 122.147 119.914 -0.169 0.000 3.114 111 V HA 0.308 4.428 4.120 0.000 0.000 0.202 111 V C 0.085 176.152 176.094 -0.046 0.000 1.211 111 V CA 0.279 62.506 62.300 -0.122 0.000 1.339 111 V CB 0.107 31.773 31.823 -0.263 0.000 1.128 111 V HN 0.752 nan 8.190 nan 0.000 0.502 112 S N -1.010 114.642 115.700 -0.080 0.000 2.625 112 S HA 0.434 4.904 4.470 0.000 0.000 0.271 112 S C -2.521 172.111 174.600 0.053 0.000 1.161 112 S CA -0.482 57.742 58.200 0.040 0.000 0.820 112 S CB 1.845 65.071 63.200 0.043 0.000 1.137 112 S HN 0.210 nan 8.310 nan 0.000 0.470 113 P HA 0.125 nan 4.420 nan 0.000 0.234 113 P C 0.830 178.177 177.300 0.079 0.000 1.167 113 P CA 0.631 63.782 63.100 0.084 0.000 0.763 113 P CB 0.014 31.758 31.700 0.073 0.000 0.835 114 A N -0.889 121.984 122.820 0.089 0.000 1.903 114 A HA 0.092 4.412 4.320 0.000 0.000 0.213 114 A C 0.639 178.334 177.584 0.185 0.000 1.185 114 A CA 0.071 52.163 52.037 0.092 0.000 0.628 114 A CB -1.061 17.973 19.000 0.056 0.000 0.830 114 A HN 0.159 nan 8.150 nan 0.000 0.446 115 F N -0.984 118.957 119.950 -0.016 0.000 2.168 115 F HA -0.173 4.354 4.527 0.000 0.000 0.451 115 F C 0.658 176.453 175.800 -0.008 0.000 1.209 115 F CA 0.195 58.187 58.000 -0.015 0.000 1.469 115 F CB -0.111 38.895 39.000 0.011 0.000 2.294 115 F HN 0.238 nan 8.300 nan 0.000 0.741 116 R N 2.839 123.182 120.500 -0.261 0.000 2.446 116 R HA 0.245 4.585 4.340 0.000 0.000 0.254 116 R C 0.320 176.478 176.300 -0.237 0.000 0.918 116 R CA 0.837 56.845 56.100 -0.155 0.000 1.069 116 R CB 0.185 30.425 30.300 -0.100 0.000 1.194 116 R HN 0.336 nan 8.270 nan 0.000 0.534 117 V N -0.316 119.299 119.914 -0.498 0.000 2.953 117 V HA 0.332 4.452 4.120 0.000 0.000 0.304 117 V C 0.203 176.158 176.094 -0.232 0.000 1.073 117 V CA -0.671 61.402 62.300 -0.378 0.000 1.064 117 V CB 1.310 32.864 31.823 -0.450 0.000 1.047 117 V HN 0.037 nan 8.190 nan 0.000 0.478 118 Q N 1.384 121.120 119.800 -0.106 0.000 2.962 118 Q HA 0.654 4.995 4.340 0.000 0.000 0.282 118 Q C -0.968 175.019 176.000 -0.022 0.000 1.058 118 Q CA -0.988 54.804 55.803 -0.017 0.000 0.854 118 Q CB 2.208 30.943 28.738 -0.006 0.000 1.441 118 Q HN 0.734 nan 8.270 nan 0.000 0.497 119 V N 0.169 120.085 119.914 0.003 0.000 2.461 119 V HA 0.510 4.630 4.120 0.000 0.000 0.275 119 V C 0.588 176.670 176.094 -0.020 0.000 1.047 119 V CA 1.704 64.001 62.300 -0.004 0.000 0.955 119 V CB 0.143 31.972 31.823 0.010 0.000 0.988 119 V HN 0.978 nan 8.190 nan 0.000 0.471 120 G N 5.000 113.780 108.800 -0.034 0.000 2.352 120 G HA2 -0.178 3.782 3.960 0.000 0.000 0.204 120 G HA3 -0.178 3.782 3.960 0.000 0.000 0.204 120 G C -0.132 174.736 174.900 -0.054 0.000 1.004 120 G CA -0.016 45.060 45.100 -0.040 0.000 0.648 120 G HN 0.737 nan 8.290 nan 0.000 0.491 121 D N 0.924 121.288 120.400 -0.061 0.000 2.487 121 D HA 0.344 4.984 4.640 0.000 0.000 0.243 121 D C 0.583 176.836 176.300 -0.079 0.000 1.154 121 D CA 0.103 54.061 54.000 -0.070 0.000 0.876 121 D CB 1.139 41.888 40.800 -0.086 0.000 1.161 121 D HN 0.478 nan 8.370 nan 0.000 0.478 122 I N 3.073 123.598 120.570 -0.075 0.000 2.352 122 I HA 0.181 4.351 4.170 0.000 0.000 0.290 122 I C -0.447 175.622 176.117 -0.080 0.000 1.036 122 I CA -0.448 60.803 61.300 -0.082 0.000 1.336 122 I CB 0.241 38.194 38.000 -0.079 0.000 1.407 122 I HN 0.118 nan 8.210 nan 0.000 0.497 123 V N 2.900 122.762 119.914 -0.088 0.000 2.914 123 V HA 0.615 4.736 4.120 0.000 0.000 0.314 123 V C 0.028 176.078 176.094 -0.074 0.000 1.084 123 V CA -0.585 61.668 62.300 -0.080 0.000 0.963 123 V CB 1.434 33.204 31.823 -0.088 0.000 1.025 123 V HN 0.749 nan 8.190 nan 0.000 0.432 124 T N 1.021 115.544 114.554 -0.052 0.000 2.723 124 T HA 0.620 4.970 4.350 0.000 0.000 0.297 124 T C 0.029 174.716 174.700 -0.022 0.000 0.925 124 T CA -0.291 61.786 62.100 -0.038 0.000 1.030 124 T CB 0.490 69.345 68.868 -0.022 0.000 0.905 124 T HN 1.555 nan 8.240 nan 0.000 0.502 125 V N 1.047 120.942 119.914 -0.033 0.000 2.743 125 V HA 1.025 5.145 4.120 0.000 0.000 0.301 125 V C 0.472 176.619 176.094 0.089 0.000 1.057 125 V CA -0.310 61.987 62.300 -0.005 0.000 1.006 125 V CB 0.903 32.636 31.823 -0.150 0.000 1.024 125 V HN 1.342 nan 8.190 nan 0.000 0.473 126 G N 1.482 110.420 108.800 0.230 0.000 2.489 126 G HA2 0.434 4.394 3.960 0.000 0.000 0.291 126 G HA3 0.434 4.394 3.960 0.000 0.000 0.291 126 G C -1.522 173.542 174.900 0.272 0.000 1.487 126 G CA -0.882 44.355 45.100 0.229 0.000 0.795 126 G HN 0.709 nan 8.290 nan 0.000 0.513 127 Q N -1.039 118.825 119.800 0.106 0.000 2.417 127 Q HA 0.583 4.923 4.340 0.000 0.000 0.241 127 Q C -0.000 175.979 176.000 -0.035 0.000 1.008 127 Q CA -0.093 55.667 55.803 -0.072 0.000 0.901 127 Q CB 1.685 30.355 28.738 -0.113 0.000 1.259 127 Q HN 0.718 nan 8.270 nan 0.000 0.489 128 C N 0.189 119.440 119.300 -0.081 0.000 3.133 128 C HA 0.361 4.822 4.460 0.000 0.000 0.370 128 C C -0.847 174.095 174.990 -0.080 0.000 2.940 128 C CA -0.533 58.455 59.018 -0.050 0.000 1.183 128 C CB 1.182 28.915 27.740 -0.013 0.000 3.321 128 C HN 0.964 nan 8.230 nan 0.000 0.419 129 R N 1.551 122.008 120.500 -0.072 0.000 2.490 129 R HA 0.323 4.663 4.340 0.000 0.000 0.280 129 R C -2.247 173.996 176.300 -0.095 0.000 1.077 129 R CA -0.759 55.292 56.100 -0.081 0.000 1.065 129 R CB 0.854 31.107 30.300 -0.078 0.000 1.003 129 R HN 0.484 nan 8.270 nan 0.000 0.470 130 P HA -0.009 nan 4.420 nan 0.000 0.267 130 P C 0.548 177.807 177.300 -0.069 0.000 1.328 130 P CA 0.147 63.202 63.100 -0.075 0.000 0.990 130 P CB 0.092 31.754 31.700 -0.063 0.000 1.168 131 I N 0.033 120.548 120.570 -0.091 0.000 3.226 131 I HA 0.129 4.299 4.170 0.000 0.000 0.277 131 I C 0.454 176.548 176.117 -0.038 0.000 1.243 131 I CA 0.292 61.534 61.300 -0.097 0.000 1.459 131 I CB -0.590 37.281 38.000 -0.214 0.000 1.093 131 I HN 0.123 nan 8.210 nan 0.000 0.453 132 S N 1.074 116.767 115.700 -0.012 0.000 2.627 132 S HA 0.370 4.840 4.470 0.000 0.000 0.283 132 S C 0.862 175.465 174.600 0.004 0.000 1.127 132 S CA -0.479 57.729 58.200 0.014 0.000 0.863 132 S CB 2.012 65.240 63.200 0.047 0.000 1.121 132 S HN 0.375 nan 8.310 nan 0.000 0.479 133 K N 0.565 120.969 120.400 0.008 0.000 2.097 133 K HA -0.067 4.254 4.320 0.000 0.000 0.206 133 K C 1.674 178.276 176.600 0.003 0.000 1.049 133 K CA 2.076 58.363 56.287 -0.001 0.000 0.933 133 K CB -0.815 31.687 32.500 0.003 0.000 0.717 133 K HN 0.481 nan 8.250 nan 0.000 0.442 134 T N 0.388 114.959 114.554 0.027 0.000 3.014 134 T HA 0.069 4.419 4.350 0.000 0.000 0.263 134 T C 0.460 175.202 174.700 0.070 0.000 1.078 134 T CA 0.128 62.258 62.100 0.049 0.000 1.135 134 T CB 0.048 68.955 68.868 0.065 0.000 0.895 134 T HN 0.060 nan 8.240 nan 0.000 0.480 135 V N 3.201 123.155 119.914 0.067 0.000 2.162 135 V HA 0.363 4.483 4.120 0.000 0.000 0.255 135 V C 1.322 177.428 176.094 0.020 0.000 1.304 135 V CA -0.066 62.294 62.300 0.099 0.000 1.198 135 V CB -0.057 31.842 31.823 0.126 0.000 1.333 135 V HN 0.337 nan 8.190 nan 0.000 0.493 136 R N 1.561 122.018 120.500 -0.071 0.000 2.246 136 R HA 0.220 4.560 4.340 0.000 0.000 0.199 136 R C 0.224 176.362 176.300 -0.270 0.000 0.984 136 R CA 0.375 56.341 56.100 -0.223 0.000 1.015 136 R CB 0.265 30.346 30.300 -0.366 0.000 0.930 136 R HN 0.471 nan 8.270 nan 0.000 0.475 137 F N 0.500 120.465 119.950 0.025 0.000 2.371 137 F HA 0.215 4.742 4.527 0.000 0.000 0.329 137 F C 0.793 176.622 175.800 0.048 0.000 1.107 137 F CA -0.276 57.741 58.000 0.029 0.000 1.137 137 F CB 0.579 39.596 39.000 0.029 0.000 1.214 137 F HN -0.099 nan 8.300 nan 0.000 0.536 138 N N 0.298 119.151 118.700 0.254 0.000 2.312 138 N HA 0.641 5.381 4.740 0.000 0.000 0.296 138 N C -1.943 173.655 175.510 0.145 0.000 1.193 138 N CA -0.539 52.622 53.050 0.185 0.000 0.773 138 N CB 2.440 41.001 38.487 0.122 0.000 1.435 138 N HN 0.410 nan 8.380 nan 0.000 0.484 139 V N 0.636 120.605 119.914 0.091 0.000 2.487 139 V HA 0.436 4.556 4.120 0.000 0.000 0.298 139 V C 1.041 177.146 176.094 0.020 0.000 1.028 139 V CA -0.687 61.633 62.300 0.033 0.000 0.860 139 V CB 0.731 32.544 31.823 -0.017 0.000 0.991 139 V HN 0.547 nan 8.190 nan 0.000 0.427 140 V N 1.566 121.488 119.914 0.013 0.000 2.602 140 V HA 0.377 4.497 4.120 0.000 0.000 0.235 140 V C 0.972 177.060 176.094 -0.011 0.000 1.087 140 V CA 0.619 62.924 62.300 0.009 0.000 1.117 140 V CB -0.366 31.466 31.823 0.016 0.000 0.820 140 V HN 0.812 nan 8.190 nan 0.000 0.490 141 K N 2.176 122.566 120.400 -0.016 0.000 2.234 141 K HA 0.540 4.860 4.320 0.000 0.000 0.277 141 K C -0.553 176.023 176.600 -0.039 0.000 1.038 141 K CA -0.470 55.802 56.287 -0.025 0.000 0.888 141 K CB 1.550 34.038 32.500 -0.020 0.000 1.091 141 K HN 0.493 nan 8.250 nan 0.000 0.467 142 V N 1.202 121.088 119.914 -0.048 0.000 2.546 142 V HA 0.282 4.402 4.120 0.000 0.000 0.284 142 V C 0.532 176.597 176.094 -0.048 0.000 1.050 142 V CA -0.174 62.090 62.300 -0.059 0.000 0.981 142 V CB 1.370 33.150 31.823 -0.073 0.000 0.990 142 V HN 0.863 nan 8.190 nan 0.000 0.474 143 S N 3.263 118.934 115.700 -0.050 0.000 2.998 143 S HA 0.560 5.030 4.470 0.000 0.000 0.208 143 S C 1.079 175.655 174.600 -0.041 0.000 0.876 143 S CA 0.506 58.681 58.200 -0.042 0.000 0.836 143 S CB 0.060 63.234 63.200 -0.044 0.000 0.817 143 S HN 1.436 nan 8.310 nan 0.000 0.631 144 A N 0.740 123.532 122.820 -0.046 0.000 2.257 144 A HA 0.798 5.119 4.320 0.000 0.000 0.289 144 A C -0.233 177.325 177.584 -0.044 0.000 1.095 144 A CA 0.015 52.027 52.037 -0.042 0.000 0.836 144 A CB 0.494 19.467 19.000 -0.044 0.000 1.111 144 A HN 0.944 nan 8.150 nan 0.000 0.497 145 A N 0.372 123.170 122.820 -0.036 0.000 2.545 145 A HA 0.766 5.086 4.320 0.000 0.000 0.300 145 A C 0.274 177.841 177.584 -0.028 0.000 1.252 145 A CA 0.464 52.481 52.037 -0.034 0.000 0.753 145 A CB -0.604 18.380 19.000 -0.026 0.000 1.144 145 A HN 2.838 nan 8.150 nan 0.000 0.457 146 A N 0.000 122.801 122.820 -0.031 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 146 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486