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 2r5z_1_A DATA FIRST_RESID 75 DATA SEQUENCE KKNPPQIYPW MKRVHLXXXX XXXXXXXXRQ RTSYTRYQTL ELEKEFHFNR DATA SEQUENCE YLTRRRRIEI AHALSLTERQ IKIWFQNRRM KWKKEHK 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 75 K HA 0.000 nan 4.320 nan 0.000 0.191 75 K C 0.000 176.614 176.600 0.024 0.000 0.988 75 K CA 0.000 56.310 56.287 0.039 0.000 0.838 75 K CB 0.000 32.530 32.500 0.050 0.000 1.064 76 K N 0.737 121.147 120.400 0.016 0.000 2.074 76 K HA -0.103 4.218 4.320 0.001 0.000 0.209 76 K C 0.456 177.058 176.600 0.003 0.000 1.048 76 K CA 1.572 57.864 56.287 0.007 0.000 0.926 76 K CB -0.117 32.387 32.500 0.006 0.000 0.713 76 K HN 0.471 nan 8.250 nan 0.000 0.444 77 N N 0.987 119.693 118.700 0.010 0.000 2.623 77 N HA 0.159 4.900 4.740 0.001 0.000 0.256 77 N C -2.791 172.729 175.510 0.017 0.000 1.045 77 N CA -1.708 51.345 53.050 0.006 0.000 0.863 77 N CB 1.100 39.590 38.487 0.005 0.000 1.182 77 N HN -0.097 nan 8.380 nan 0.000 0.523 78 P HA 0.418 nan 4.420 nan 0.000 0.293 78 P C -2.142 175.168 177.300 0.016 0.000 1.300 78 P CA -1.279 61.842 63.100 0.035 0.000 0.792 78 P CB 1.692 33.400 31.700 0.013 0.000 0.925 79 P HA -0.147 nan 4.420 nan 0.000 0.219 79 P C 0.421 177.685 177.300 -0.059 0.000 1.145 79 P CA 1.536 64.648 63.100 0.019 0.000 0.813 79 P CB 0.296 32.041 31.700 0.075 0.000 0.771 80 Q N -2.440 117.287 119.800 -0.122 0.000 2.687 80 Q HA 0.322 4.663 4.340 0.001 0.000 0.295 80 Q C -1.704 174.087 176.000 -0.347 0.000 0.920 80 Q CA -0.741 54.875 55.803 -0.312 0.000 0.766 80 Q CB 0.932 29.326 28.738 -0.572 0.000 1.467 80 Q HN -0.304 nan 8.270 nan 0.000 0.415 81 I N 3.676 124.028 120.570 -0.363 0.000 2.377 81 I HA 0.248 4.419 4.170 0.001 0.000 0.282 81 I C -0.761 175.159 176.117 -0.328 0.000 1.091 81 I CA -0.194 60.931 61.300 -0.291 0.000 1.207 81 I CB -0.804 37.075 38.000 -0.202 0.000 1.429 81 I HN 0.545 nan 8.210 nan 0.000 0.491 82 Y N 6.488 126.621 120.300 -0.278 0.000 2.426 82 Y HA 0.083 4.633 4.550 0.001 0.000 0.344 82 Y C -0.847 174.882 175.900 -0.285 0.000 1.256 82 Y CA -1.075 56.886 58.100 -0.232 0.000 1.451 82 Y CB -0.285 38.071 38.460 -0.174 0.000 1.342 82 Y HN 0.365 nan 8.280 nan 0.000 0.600 83 P HA -0.267 nan 4.420 nan 0.000 0.216 83 P C 1.570 178.896 177.300 0.044 0.000 1.157 83 P CA 2.509 65.634 63.100 0.042 0.000 0.880 83 P CB -0.205 31.562 31.700 0.111 0.000 0.791 84 W N -0.838 120.510 121.300 0.079 0.000 2.364 84 W HA -0.105 4.555 4.660 0.001 0.000 0.281 84 W C 1.246 177.787 176.519 0.037 0.000 1.219 84 W CA 0.875 58.245 57.345 0.041 0.000 1.220 84 W CB -1.584 27.886 29.460 0.017 0.000 1.127 84 W HN -0.013 nan 8.180 nan 0.000 0.556 85 M N 1.721 120.848 119.600 -0.789 0.000 2.619 85 M HA 0.051 4.532 4.480 0.001 0.000 0.251 85 M C 1.650 177.774 176.300 -0.294 0.000 1.106 85 M CA 1.254 56.072 55.300 -0.804 0.000 1.086 85 M CB -0.561 31.459 32.600 -0.967 0.000 1.465 85 M HN -0.078 nan 8.290 nan 0.000 0.506 86 K N 1.496 121.797 120.400 -0.166 0.000 2.136 86 K HA 0.291 4.612 4.320 0.001 0.000 0.237 86 K C 0.237 176.817 176.600 -0.035 0.000 1.048 86 K CA -0.128 56.111 56.287 -0.080 0.000 0.880 86 K CB 0.111 32.587 32.500 -0.040 0.000 1.105 86 K HN 0.152 nan 8.250 nan 0.000 0.507 87 R N 0.972 121.461 120.500 -0.019 0.000 2.233 87 R HA 0.311 4.652 4.340 0.001 0.000 0.334 87 R C -0.210 176.103 176.300 0.022 0.000 1.037 87 R CA -0.556 55.541 56.100 -0.006 0.000 0.920 87 R CB 0.074 30.371 30.300 -0.005 0.000 1.137 87 R HN 0.478 nan 8.270 nan 0.000 0.492 88 V N 3.391 123.317 119.914 0.021 0.000 3.295 88 V HA 0.276 4.397 4.120 0.001 0.000 0.308 88 V C 0.078 176.279 176.094 0.179 0.000 1.068 88 V CA -0.111 62.245 62.300 0.093 0.000 1.062 88 V CB 0.383 32.277 31.823 0.118 0.000 1.162 88 V HN 1.002 nan 8.190 nan 0.000 0.456 89 H N -0.060 119.029 119.070 0.031 0.000 3.741 89 H HA -0.147 4.409 4.556 0.001 0.000 0.348 89 H C -0.197 175.145 175.328 0.023 0.000 0.980 89 H CA -0.023 56.041 56.048 0.027 0.000 1.058 89 H CB -1.343 28.436 29.762 0.028 0.000 1.445 89 H HN 1.033 nan 8.280 nan 0.000 0.364 104 Q N 2.046 121.877 119.800 0.050 0.000 2.356 104 Q HA 0.548 4.889 4.340 0.001 0.000 0.270 104 Q C -1.098 174.938 176.000 0.061 0.000 1.058 104 Q CA -1.054 54.781 55.803 0.052 0.000 0.802 104 Q CB 2.752 31.521 28.738 0.052 0.000 1.303 104 Q HN 0.362 nan 8.270 nan 0.000 0.444 105 R N 2.101 122.638 120.500 0.061 0.000 2.513 105 R HA 0.197 4.538 4.340 0.001 0.000 0.283 105 R C -0.779 175.575 176.300 0.089 0.000 1.535 105 R CA -0.278 55.861 56.100 0.066 0.000 1.315 105 R CB 1.513 31.839 30.300 0.043 0.000 1.163 105 R HN 0.897 nan 8.270 nan 0.000 0.573 106 T N -0.548 114.085 114.554 0.132 0.000 2.891 106 T HA 0.014 4.365 4.350 0.001 0.000 0.258 106 T C 0.720 175.585 174.700 0.275 0.000 0.942 106 T CA -0.040 62.167 62.100 0.178 0.000 1.200 106 T CB 0.598 69.579 68.868 0.189 0.000 0.922 106 T HN 0.220 nan 8.240 nan 0.000 0.585 107 S N 3.053 118.867 115.700 0.190 0.000 2.566 107 S HA 0.200 4.671 4.470 0.001 0.000 0.280 107 S C -0.462 174.374 174.600 0.392 0.000 1.343 107 S CA -0.463 57.855 58.200 0.197 0.000 1.036 107 S CB -0.136 63.132 63.200 0.114 0.000 0.866 107 S HN 0.582 nan 8.310 nan 0.000 0.526 108 Y N 2.114 122.445 120.300 0.053 0.000 2.342 108 Y HA 0.301 4.852 4.550 0.002 0.000 0.334 108 Y C 1.251 177.171 175.900 0.033 0.000 1.067 108 Y CA -1.450 56.672 58.100 0.038 0.000 1.128 108 Y CB 0.711 39.194 38.460 0.038 0.000 1.200 108 Y HN 0.794 nan 8.280 nan 0.000 0.464 109 T N -0.644 114.001 114.554 0.151 0.000 2.795 109 T HA 0.076 4.427 4.350 0.001 0.000 0.314 109 T C 1.411 176.182 174.700 0.119 0.000 1.069 109 T CA -0.427 61.741 62.100 0.113 0.000 1.071 109 T CB 0.750 69.676 68.868 0.096 0.000 0.988 109 T HN 0.810 nan 8.240 nan 0.000 0.543 110 R N 0.248 120.815 120.500 0.112 0.000 2.120 110 R HA -0.132 4.208 4.340 0.001 0.000 0.234 110 R C 2.017 178.389 176.300 0.121 0.000 1.123 110 R CA 1.201 57.363 56.100 0.104 0.000 0.975 110 R CB -0.562 29.793 30.300 0.092 0.000 0.866 110 R HN 0.832 nan 8.270 nan 0.000 0.446 111 Y N 1.523 121.826 120.300 0.006 0.000 2.133 111 Y HA -0.212 4.339 4.550 0.002 0.000 0.287 111 Y C 2.065 177.946 175.900 -0.031 0.000 1.134 111 Y CA 1.903 59.997 58.100 -0.011 0.000 1.133 111 Y CB -0.468 37.980 38.460 -0.020 0.000 0.987 111 Y HN 0.142 nan 8.280 nan 0.000 0.502 112 Q N -0.773 118.936 119.800 -0.152 0.000 2.014 112 Q HA -0.234 4.107 4.340 0.001 0.000 0.207 112 Q C 2.164 177.996 176.000 -0.279 0.000 0.993 112 Q CA 2.644 58.278 55.803 -0.282 0.000 0.850 112 Q CB -0.682 27.954 28.738 -0.169 0.000 0.916 112 Q HN 0.412 nan 8.270 nan 0.000 0.417 113 T N 1.309 115.800 114.554 -0.105 0.000 2.759 113 T HA -0.139 4.211 4.350 0.001 0.000 0.269 113 T C 1.776 176.408 174.700 -0.112 0.000 1.042 113 T CA 0.956 63.010 62.100 -0.077 0.000 1.140 113 T CB -0.207 68.717 68.868 0.093 0.000 0.864 113 T HN 0.048 nan 8.240 nan 0.000 0.455 114 L N 0.886 122.055 121.223 -0.091 0.000 2.083 114 L HA -0.047 4.294 4.340 0.001 0.000 0.209 114 L C 2.545 179.345 176.870 -0.118 0.000 1.083 114 L CA 1.574 56.380 54.840 -0.058 0.000 0.752 114 L CB -0.430 41.627 42.059 -0.004 0.000 0.899 114 L HN 0.137 nan 8.230 nan 0.000 0.433 115 E N -0.625 119.411 120.200 -0.272 0.000 2.021 115 E HA -0.106 4.245 4.350 0.001 0.000 0.189 115 E C 2.342 178.820 176.600 -0.204 0.000 0.980 115 E CA 0.908 57.149 56.400 -0.264 0.000 0.803 115 E CB -0.498 28.940 29.700 -0.437 0.000 0.766 115 E HN 0.385 nan 8.360 nan 0.000 0.449 116 L N 1.058 122.047 121.223 -0.390 0.000 2.051 116 L HA -0.264 4.077 4.340 0.001 0.000 0.214 116 L C 2.606 179.279 176.870 -0.329 0.000 1.076 116 L CA 1.522 56.007 54.840 -0.590 0.000 0.758 116 L CB -0.450 40.588 42.059 -1.702 0.000 0.890 116 L HN 0.120 nan 8.230 nan 0.000 0.433 117 E N 0.662 120.761 120.200 -0.168 0.000 2.031 117 E HA -0.261 4.090 4.350 0.001 0.000 0.193 117 E C 2.125 178.874 176.600 0.248 0.000 0.994 117 E CA 1.583 58.100 56.400 0.195 0.000 0.800 117 E CB -0.116 29.686 29.700 0.172 0.000 0.752 117 E HN 0.257 nan 8.360 nan 0.000 0.447 118 K N 0.219 120.702 120.400 0.138 0.000 2.074 118 K HA -0.271 4.050 4.320 0.001 0.000 0.209 118 K C 2.033 178.768 176.600 0.225 0.000 1.048 118 K CA 1.900 58.288 56.287 0.169 0.000 0.926 118 K CB -0.180 32.359 32.500 0.065 0.000 0.713 118 K HN 0.018 nan 8.250 nan 0.000 0.444 119 E N -0.400 119.934 120.200 0.224 0.000 2.274 119 E HA -0.120 4.231 4.350 0.001 0.000 0.194 119 E C 1.513 178.450 176.600 0.563 0.000 0.996 119 E CA 0.679 57.288 56.400 0.348 0.000 0.840 119 E CB -0.184 29.729 29.700 0.355 0.000 0.772 119 E HN 0.398 nan 8.360 nan 0.000 0.491 120 F N 0.356 120.491 119.950 0.308 0.000 2.187 120 F HA -0.076 4.452 4.527 0.001 0.000 0.295 120 F C 2.246 178.164 175.800 0.197 0.000 1.091 120 F CA 1.913 60.035 58.000 0.203 0.000 1.308 120 F CB -0.526 38.456 39.000 -0.031 0.000 1.030 120 F HN 0.249 nan 8.300 nan 0.000 0.487 121 H N -1.126 118.027 119.070 0.138 0.000 2.456 121 H HA -0.229 4.328 4.556 0.001 0.000 0.296 121 H C 2.085 177.436 175.328 0.038 0.000 1.079 121 H CA 1.645 57.707 56.048 0.023 0.000 1.322 121 H CB -0.501 29.342 29.762 0.134 0.000 1.388 121 H HN 0.397 nan 8.280 nan 0.000 0.538 122 F N 1.316 121.111 119.950 -0.258 0.000 2.118 122 F HA 0.125 4.653 4.527 0.002 0.000 0.293 122 F C 0.356 176.055 175.800 -0.168 0.000 1.102 122 F CA 0.849 58.681 58.000 -0.280 0.000 1.247 122 F CB 0.185 39.114 39.000 -0.117 0.000 1.017 122 F HN 0.018 nan 8.300 nan 0.000 0.475 123 N N 0.281 118.896 118.700 -0.142 0.000 2.571 123 N HA 0.149 4.890 4.740 0.001 0.000 0.286 123 N C 0.372 175.882 175.510 -0.001 0.000 1.138 123 N CA -0.317 52.604 53.050 -0.215 0.000 0.859 123 N CB 1.237 39.584 38.487 -0.234 0.000 1.414 123 N HN 0.064 nan 8.380 nan 0.000 0.529 124 R N 1.651 122.021 120.500 -0.217 0.000 2.139 124 R HA -0.106 4.234 4.340 0.001 0.000 0.243 124 R C 0.049 176.309 176.300 -0.065 0.000 1.145 124 R CA 1.435 57.337 56.100 -0.331 0.000 0.976 124 R CB -0.274 29.742 30.300 -0.472 0.000 0.866 124 R HN 0.488 nan 8.270 nan 0.000 0.449 125 Y N -0.768 119.584 120.300 0.085 0.000 2.602 125 Y HA 0.442 4.993 4.550 0.001 0.000 0.330 125 Y C 0.138 176.026 175.900 -0.020 0.000 1.114 125 Y CA -1.193 56.959 58.100 0.087 0.000 1.182 125 Y CB 0.919 39.386 38.460 0.012 0.000 1.305 125 Y HN -0.243 nan 8.280 nan 0.000 0.502 126 L N 0.591 121.841 121.223 0.045 0.000 2.354 126 L HA 0.581 4.922 4.340 0.001 0.000 0.269 126 L C -0.170 176.687 176.870 -0.022 0.000 1.005 126 L CA -0.720 54.060 54.840 -0.100 0.000 0.819 126 L CB 2.092 43.960 42.059 -0.319 0.000 1.311 126 L HN 0.789 nan 8.230 nan 0.000 0.423 127 T N -1.227 113.309 114.554 -0.030 0.000 2.943 127 T HA 0.393 4.744 4.350 0.001 0.000 0.284 127 T C 1.042 175.728 174.700 -0.023 0.000 1.015 127 T CA -0.667 61.425 62.100 -0.013 0.000 1.042 127 T CB 1.533 70.398 68.868 -0.006 0.000 1.055 127 T HN 0.478 nan 8.240 nan 0.000 0.500 128 R N 0.591 121.083 120.500 -0.014 0.000 2.117 128 R HA -0.128 4.213 4.340 0.001 0.000 0.243 128 R C 2.327 178.617 176.300 -0.018 0.000 1.143 128 R CA 1.635 57.727 56.100 -0.013 0.000 0.968 128 R CB -0.707 29.588 30.300 -0.007 0.000 0.863 128 R HN 0.717 nan 8.270 nan 0.000 0.444 129 R N 0.355 120.845 120.500 -0.016 0.000 2.126 129 R HA -0.097 4.244 4.340 0.001 0.000 0.224 129 R C 2.045 178.332 176.300 -0.022 0.000 1.128 129 R CA 2.161 58.250 56.100 -0.018 0.000 0.895 129 R CB -0.943 29.351 30.300 -0.011 0.000 0.817 129 R HN 0.085 nan 8.270 nan 0.000 0.435 130 R N 0.550 121.039 120.500 -0.018 0.000 2.153 130 R HA -0.082 4.259 4.340 0.001 0.000 0.252 130 R C 2.355 178.625 176.300 -0.049 0.000 1.158 130 R CA 1.733 57.820 56.100 -0.023 0.000 0.975 130 R CB -0.509 29.785 30.300 -0.010 0.000 0.871 130 R HN 0.249 nan 8.270 nan 0.000 0.450 131 R N 0.008 120.471 120.500 -0.061 0.000 2.096 131 R HA -0.143 4.198 4.340 0.001 0.000 0.240 131 R C 2.235 178.521 176.300 -0.023 0.000 1.139 131 R CA 2.117 58.181 56.100 -0.060 0.000 0.952 131 R CB -0.570 29.704 30.300 -0.043 0.000 0.854 131 R HN 0.352 nan 8.270 nan 0.000 0.436 132 I N 0.615 121.177 120.570 -0.013 0.000 2.193 132 I HA -0.244 3.927 4.170 0.001 0.000 0.240 132 I C 2.445 178.576 176.117 0.022 0.000 1.084 132 I CA 1.383 62.687 61.300 0.007 0.000 1.365 132 I CB -0.661 37.335 38.000 -0.007 0.000 1.064 132 I HN 0.221 nan 8.210 nan 0.000 0.410 133 E N 2.027 122.219 120.200 -0.012 0.000 2.130 133 E HA -0.231 4.120 4.350 0.001 0.000 0.196 133 E C 2.100 178.728 176.600 0.046 0.000 0.998 133 E CA 1.583 57.975 56.400 -0.013 0.000 0.806 133 E CB -0.462 29.214 29.700 -0.039 0.000 0.738 133 E HN 0.534 nan 8.360 nan 0.000 0.459 134 I N 1.431 122.012 120.570 0.018 0.000 2.235 134 I HA -0.140 4.030 4.170 0.001 0.000 0.241 134 I C 2.734 178.860 176.117 0.014 0.000 1.085 134 I CA 0.787 62.090 61.300 0.005 0.000 1.378 134 I CB -0.508 37.480 38.000 -0.020 0.000 1.076 134 I HN 0.223 nan 8.210 nan 0.000 0.415 135 A N 0.135 122.966 122.820 0.018 0.000 2.042 135 A HA -0.333 3.988 4.320 0.001 0.000 0.222 135 A C 2.081 179.678 177.584 0.022 0.000 1.167 135 A CA 2.343 54.386 52.037 0.011 0.000 0.649 135 A CB -1.079 17.936 19.000 0.024 0.000 0.809 135 A HN 0.558 nan 8.150 nan 0.000 0.457 136 H N -0.739 118.311 119.070 -0.033 0.000 2.265 136 H HA 0.194 4.750 4.556 0.001 0.000 0.305 136 H C 2.385 177.699 175.328 -0.025 0.000 1.054 136 H CA 1.975 58.007 56.048 -0.025 0.000 1.296 136 H CB -0.433 29.317 29.762 -0.020 0.000 1.395 136 H HN 0.349 nan 8.280 nan 0.000 0.502 137 A N 0.779 123.679 122.820 0.134 0.000 1.896 137 A HA -0.207 4.114 4.320 0.001 0.000 0.220 137 A C 2.165 179.751 177.584 0.003 0.000 1.206 137 A CA 2.248 54.326 52.037 0.068 0.000 0.647 137 A CB -1.131 17.904 19.000 0.059 0.000 0.828 137 A HN 0.503 nan 8.150 nan 0.000 0.455 138 L N -0.910 120.285 121.223 -0.047 0.000 2.611 138 L HA 0.147 4.488 4.340 0.001 0.000 0.229 138 L C 0.362 177.169 176.870 -0.105 0.000 1.137 138 L CA 0.218 55.006 54.840 -0.087 0.000 0.901 138 L CB -0.404 41.548 42.059 -0.177 0.000 1.098 138 L HN 0.265 nan 8.230 nan 0.000 0.456 139 S N 1.295 116.931 115.700 -0.107 0.000 3.667 139 S HA -0.112 4.359 4.470 0.001 0.000 0.405 139 S C -0.250 174.273 174.600 -0.128 0.000 0.913 139 S CA 0.511 58.639 58.200 -0.120 0.000 1.288 139 S CB -1.218 61.922 63.200 -0.100 0.000 0.905 139 S HN 0.343 nan 8.310 nan 0.000 0.550 140 L N 0.229 121.384 121.223 -0.113 0.000 2.469 140 L HA 0.609 4.949 4.340 0.001 0.000 0.256 140 L C 0.762 177.605 176.870 -0.045 0.000 1.006 140 L CA -0.885 53.890 54.840 -0.109 0.000 0.832 140 L CB 2.033 43.991 42.059 -0.168 0.000 1.421 140 L HN 0.402 nan 8.230 nan 0.000 0.410 141 T N -3.277 111.267 114.554 -0.017 0.000 2.813 141 T HA 0.125 4.476 4.350 0.001 0.000 0.297 141 T C 0.761 175.479 174.700 0.030 0.000 1.036 141 T CA -0.198 61.909 62.100 0.012 0.000 1.044 141 T CB 1.160 70.043 68.868 0.025 0.000 0.993 141 T HN 0.732 nan 8.240 nan 0.000 0.535 142 E N -0.007 120.214 120.200 0.034 0.000 2.072 142 E HA -0.123 4.228 4.350 0.001 0.000 0.191 142 E C 2.390 179.027 176.600 0.062 0.000 0.985 142 E CA 0.689 57.113 56.400 0.040 0.000 0.801 142 E CB -0.061 29.656 29.700 0.030 0.000 0.750 142 E HN 0.697 nan 8.360 nan 0.000 0.452 143 R N 0.811 121.349 120.500 0.062 0.000 2.117 143 R HA -0.228 4.113 4.340 0.001 0.000 0.243 143 R C 2.161 178.533 176.300 0.120 0.000 1.143 143 R CA 1.845 57.992 56.100 0.077 0.000 0.968 143 R CB 0.018 30.355 30.300 0.062 0.000 0.863 143 R HN 0.214 nan 8.270 nan 0.000 0.444 144 Q N -0.258 119.623 119.800 0.135 0.000 2.119 144 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 144 Q C 2.055 178.232 176.000 0.296 0.000 0.972 144 Q CA 1.121 57.056 55.803 0.219 0.000 0.847 144 Q CB 0.057 28.912 28.738 0.195 0.000 0.903 144 Q HN 0.376 nan 8.270 nan 0.000 0.433 145 I N 1.058 121.759 120.570 0.217 0.000 2.315 145 I HA -0.220 3.951 4.170 0.001 0.000 0.248 145 I C 2.292 178.607 176.117 0.331 0.000 1.117 145 I CA 1.264 62.726 61.300 0.271 0.000 1.404 145 I CB -0.932 37.134 38.000 0.109 0.000 1.071 145 I HN 0.227 nan 8.210 nan 0.000 0.419 146 K N 1.422 121.940 120.400 0.196 0.000 2.057 146 K HA -0.140 4.181 4.320 0.001 0.000 0.207 146 K C 2.135 178.860 176.600 0.210 0.000 1.049 146 K CA 1.371 57.757 56.287 0.164 0.000 0.931 146 K CB -0.042 32.518 32.500 0.099 0.000 0.714 146 K HN 0.249 nan 8.250 nan 0.000 0.440 147 I N -0.650 120.040 120.570 0.201 0.000 2.353 147 I HA -0.227 3.944 4.170 0.001 0.000 0.248 147 I C 2.197 178.403 176.117 0.147 0.000 1.119 147 I CA 0.794 62.182 61.300 0.146 0.000 1.417 147 I CB -0.284 37.790 38.000 0.122 0.000 1.078 147 I HN 0.330 nan 8.210 nan 0.000 0.421 148 W N 1.207 122.581 121.300 0.124 0.000 2.358 148 W HA -0.243 4.418 4.660 0.002 0.000 0.303 148 W C 2.088 178.610 176.519 0.006 0.000 1.208 148 W CA 1.548 58.938 57.345 0.074 0.000 1.274 148 W CB -0.246 29.322 29.460 0.180 0.000 1.138 148 W HN -0.016 nan 8.180 nan 0.000 0.515 149 F N 0.303 120.354 119.950 0.168 0.000 2.293 149 F HA -0.107 4.421 4.527 0.001 0.000 0.297 149 F C 2.560 178.258 175.800 -0.170 0.000 1.089 149 F CA 1.695 59.697 58.000 0.003 0.000 1.377 149 F CB -0.908 38.200 39.000 0.179 0.000 1.051 149 F HN -0.084 nan 8.300 nan 0.000 0.511 150 Q N -0.073 119.768 119.800 0.069 0.000 2.046 150 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 150 Q C 1.979 177.898 176.000 -0.135 0.000 0.975 150 Q CA 1.381 57.179 55.803 -0.008 0.000 0.836 150 Q CB -0.212 28.544 28.738 0.030 0.000 0.896 150 Q HN 0.319 nan 8.270 nan 0.000 0.428 151 N N 0.487 119.050 118.700 -0.228 0.000 2.166 151 N HA -0.159 4.582 4.740 0.001 0.000 0.186 151 N C 1.687 176.922 175.510 -0.459 0.000 1.019 151 N CA 0.960 53.823 53.050 -0.312 0.000 0.856 151 N CB -0.237 38.043 38.487 -0.346 0.000 0.993 151 N HN 0.050 nan 8.380 nan 0.000 0.426 152 R N 1.623 121.658 120.500 -0.775 0.000 2.120 152 R HA 0.091 4.432 4.340 0.001 0.000 0.234 152 R C 2.014 177.990 176.300 -0.540 0.000 1.123 152 R CA 1.129 56.637 56.100 -0.987 0.000 0.975 152 R CB -0.138 29.049 30.300 -1.855 0.000 0.866 152 R HN 0.190 nan 8.270 nan 0.000 0.446 153 R N -0.925 119.393 120.500 -0.303 0.000 2.075 153 R HA -0.018 4.323 4.340 0.001 0.000 0.232 153 R C 2.021 178.372 176.300 0.085 0.000 1.126 153 R CA 1.522 57.628 56.100 0.009 0.000 0.963 153 R CB -0.183 30.108 30.300 -0.015 0.000 0.858 153 R HN 0.219 nan 8.270 nan 0.000 0.435 154 M N 0.649 120.237 119.600 -0.020 0.000 2.229 154 M HA -0.141 4.340 4.480 0.001 0.000 0.264 154 M C 2.054 178.346 176.300 -0.012 0.000 1.063 154 M CA 1.428 56.728 55.300 -0.000 0.000 1.114 154 M CB -0.623 31.951 32.600 -0.044 0.000 1.387 154 M HN 0.057 nan 8.290 nan 0.000 0.420 155 K N -1.021 119.334 120.400 -0.075 0.000 2.155 155 K HA -0.200 4.121 4.320 0.001 0.000 0.203 155 K C 2.034 178.628 176.600 -0.010 0.000 1.052 155 K CA 0.966 57.201 56.287 -0.088 0.000 0.948 155 K CB -0.110 32.281 32.500 -0.182 0.000 0.728 155 K HN 0.343 nan 8.250 nan 0.000 0.448 156 W N 2.265 123.516 121.300 -0.081 0.000 2.379 156 W HA -0.139 4.522 4.660 0.001 0.000 0.307 156 W C 2.109 178.637 176.519 0.014 0.000 1.200 156 W CA 1.796 59.152 57.345 0.019 0.000 1.297 156 W CB -0.011 29.540 29.460 0.151 0.000 1.140 156 W HN -0.043 nan 8.180 nan 0.000 0.507 157 K N 0.677 121.238 120.400 0.268 0.000 2.074 157 K HA -0.254 4.067 4.320 0.001 0.000 0.209 157 K C 1.765 178.329 176.600 -0.060 0.000 1.048 157 K CA 2.075 58.446 56.287 0.140 0.000 0.926 157 K CB -0.280 32.316 32.500 0.159 0.000 0.713 157 K HN 0.116 nan 8.250 nan 0.000 0.444 158 K N 0.117 120.476 120.400 -0.069 0.000 2.365 158 K HA -0.040 4.281 4.320 0.001 0.000 0.197 158 K C 1.419 177.931 176.600 -0.146 0.000 1.042 158 K CA 0.899 57.129 56.287 -0.095 0.000 0.987 158 K CB 0.250 32.709 32.500 -0.069 0.000 0.779 158 K HN 0.279 nan 8.250 nan 0.000 0.484 159 E N -0.991 119.077 120.200 -0.219 0.000 2.474 159 E HA -0.068 4.283 4.350 0.001 0.000 0.194 159 E C 0.936 177.342 176.600 -0.324 0.000 1.041 159 E CA 0.632 56.888 56.400 -0.240 0.000 0.874 159 E CB -0.099 29.451 29.700 -0.250 0.000 0.914 159 E HN 0.569 nan 8.360 nan 0.000 0.498 160 H N -1.592 117.235 119.070 -0.405 0.000 5.013 160 H HA -0.310 4.246 4.556 0.001 0.000 0.092 160 H C 1.035 175.960 175.328 -0.672 0.000 0.584 160 H CA 2.165 57.953 56.048 -0.434 0.000 1.167 160 H CB -1.880 27.741 29.762 -0.236 0.000 0.604 160 H HN 0.373 nan 8.280 nan 0.000 0.631 161 K N 0.000 120.026 120.400 -0.623 0.000 2.780 161 K HA 0.000 4.321 4.320 0.001 0.000 0.191 161 K CA 0.000 55.979 56.287 -0.514 0.000 0.838 161 K CB 0.000 32.353 32.500 -0.244 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543