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 2d4l_1_A DATA FIRST_RESID 106 DATA SEQUENCE QKQPISKLTR ATPGSAGLDL XSTSHTVLTP EMGPQALSTG IYGPLPPNTF DATA SEQUENCE GLILGRSSIT MKGLQVYPGV IDNDYTGEIK IMAKAVNNIV TVSQGNRIAQ DATA SEQUENCE LILLPLIETD NKVQ 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 106 Q HA 0.000 nan 4.340 nan 0.000 0.214 106 Q C 0.000 176.015 176.000 0.025 0.000 1.003 106 Q CA 0.000 55.896 55.803 0.155 0.000 1.022 106 Q CB 0.000 28.863 28.738 0.209 0.000 1.108 107 K N 2.337 122.685 120.400 -0.087 0.000 2.349 107 K HA 0.368 4.688 4.320 0.000 0.000 0.289 107 K C -0.592 175.983 176.600 -0.041 0.000 1.064 107 K CA -0.367 55.790 56.287 -0.217 0.000 0.947 107 K CB 0.788 32.919 32.500 -0.614 0.000 1.007 107 K HN 0.591 nan 8.250 nan 0.000 0.478 108 Q N 3.809 123.684 119.800 0.126 0.000 2.312 108 Q HA 0.387 4.727 4.340 0.000 0.000 0.263 108 Q C -2.312 173.771 176.000 0.139 0.000 0.995 108 Q CA -2.037 53.823 55.803 0.095 0.000 0.853 108 Q CB 1.946 30.738 28.738 0.089 0.000 1.300 108 Q HN 0.443 nan 8.270 nan 0.000 0.448 109 P HA 0.183 nan 4.420 nan 0.000 0.278 109 P C 0.814 178.157 177.300 0.070 0.000 1.266 109 P CA -0.317 62.832 63.100 0.082 0.000 0.807 109 P CB 0.757 32.483 31.700 0.043 0.000 1.094 110 I N -1.119 119.489 120.570 0.064 0.000 2.756 110 I HA -0.150 4.020 4.170 0.000 0.000 0.262 110 I C 1.788 177.924 176.117 0.031 0.000 1.225 110 I CA 1.552 62.880 61.300 0.047 0.000 1.472 110 I CB -0.955 37.071 38.000 0.043 0.000 1.094 110 I HN 0.202 nan 8.210 nan 0.000 0.454 111 S N 0.874 116.591 115.700 0.028 0.000 2.469 111 S HA -0.044 4.426 4.470 0.000 0.000 0.238 111 S C 1.770 176.381 174.600 0.018 0.000 0.998 111 S CA 0.480 58.691 58.200 0.019 0.000 0.957 111 S CB -0.397 62.812 63.200 0.016 0.000 0.764 111 S HN 0.448 nan 8.310 nan 0.000 0.514 112 K N 1.002 121.416 120.400 0.024 0.000 2.365 112 K HA 0.313 4.633 4.320 0.000 0.000 0.197 112 K C 0.745 177.357 176.600 0.019 0.000 1.042 112 K CA -0.007 56.293 56.287 0.022 0.000 0.987 112 K CB -0.551 31.965 32.500 0.028 0.000 0.779 112 K HN 0.475 nan 8.250 nan 0.000 0.484 113 L N 1.571 122.806 121.223 0.019 0.000 2.473 113 L HA 0.042 4.382 4.340 0.000 0.000 0.268 113 L C 0.913 177.788 176.870 0.008 0.000 1.215 113 L CA 0.026 54.875 54.840 0.014 0.000 0.823 113 L CB 0.333 42.400 42.059 0.013 0.000 1.099 113 L HN 0.111 nan 8.230 nan 0.000 0.483 114 T N -0.955 113.602 114.554 0.005 0.000 2.930 114 T HA 0.587 4.937 4.350 0.000 0.000 0.290 114 T C -0.312 174.387 174.700 -0.001 0.000 1.052 114 T CA -1.129 60.972 62.100 0.002 0.000 1.017 114 T CB 1.864 70.733 68.868 0.003 0.000 1.137 114 T HN 0.452 nan 8.240 nan 0.000 0.511 115 R N -0.092 120.406 120.500 -0.003 0.000 2.540 115 R HA 0.677 5.017 4.340 0.000 0.000 0.287 115 R C 1.268 177.566 176.300 -0.005 0.000 0.980 115 R CA -0.575 55.521 56.100 -0.006 0.000 0.966 115 R CB 1.473 31.769 30.300 -0.007 0.000 1.106 115 R HN 0.849 nan 8.270 nan 0.000 0.480 116 A N 1.231 124.047 122.820 -0.006 0.000 1.930 116 A HA -0.060 4.260 4.320 0.000 0.000 0.217 116 A C 0.877 178.458 177.584 -0.005 0.000 1.175 116 A CA 1.782 53.816 52.037 -0.005 0.000 0.627 116 A CB -0.084 18.913 19.000 -0.006 0.000 0.815 116 A HN 0.766 nan 8.150 nan 0.000 0.443 117 T N -6.713 107.838 114.554 -0.006 0.000 2.853 117 T HA 0.510 4.860 4.350 0.000 0.000 0.311 117 T C -2.714 171.983 174.700 -0.006 0.000 1.307 117 T CA -1.066 61.031 62.100 -0.005 0.000 1.019 117 T CB 1.471 70.336 68.868 -0.005 0.000 1.264 117 T HN -0.118 nan 8.240 nan 0.000 0.497 118 P HA 0.065 nan 4.420 nan 0.000 0.218 118 P C 1.528 178.823 177.300 -0.007 0.000 1.146 118 P CA 1.308 64.404 63.100 -0.006 0.000 0.813 118 P CB -0.278 31.419 31.700 -0.005 0.000 0.778 119 G N -1.404 107.392 108.800 -0.007 0.000 2.985 119 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 119 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 119 G C 0.403 175.296 174.900 -0.010 0.000 1.165 119 G CA -0.037 45.058 45.100 -0.008 0.000 0.776 119 G HN 0.181 nan 8.290 nan 0.000 0.541 120 S N 0.640 116.334 115.700 -0.011 0.000 2.544 120 S HA 0.330 4.800 4.470 0.000 0.000 0.290 120 S C 1.671 176.261 174.600 -0.017 0.000 1.276 120 S CA 0.123 58.315 58.200 -0.013 0.000 1.075 120 S CB 1.409 64.602 63.200 -0.012 0.000 0.849 120 S HN 0.452 nan 8.310 nan 0.000 0.494 121 A N 3.891 126.700 122.820 -0.019 0.000 1.969 121 A HA 0.248 4.568 4.320 0.000 0.000 0.218 121 A C 1.200 178.766 177.584 -0.030 0.000 1.169 121 A CA 1.059 53.080 52.037 -0.025 0.000 0.635 121 A CB -0.490 18.494 19.000 -0.027 0.000 0.810 121 A HN 0.796 nan 8.150 nan 0.000 0.445 122 G N -1.425 107.360 108.800 -0.026 0.000 2.454 122 G HA2 0.548 4.508 3.960 0.000 0.000 0.329 122 G HA3 0.548 4.508 3.960 0.000 0.000 0.329 122 G C -0.777 174.111 174.900 -0.021 0.000 1.177 122 G CA -0.742 44.341 45.100 -0.028 0.000 0.951 122 G HN 0.210 nan 8.290 nan 0.000 0.485 123 L N 1.237 122.448 121.223 -0.020 0.000 2.307 123 L HA 0.308 4.648 4.340 0.000 0.000 0.282 123 L C -0.448 176.416 176.870 -0.010 0.000 1.051 123 L CA -0.999 53.833 54.840 -0.012 0.000 0.804 123 L CB 1.465 43.518 42.059 -0.010 0.000 1.197 123 L HN 0.361 nan 8.230 nan 0.000 0.431 124 D N 3.549 123.945 120.400 -0.006 0.000 2.345 124 D HA 0.491 5.131 4.640 0.000 0.000 0.247 124 D C -0.075 176.223 176.300 -0.003 0.000 1.108 124 D CA 0.128 54.124 54.000 -0.006 0.000 0.894 124 D CB 1.728 42.526 40.800 -0.004 0.000 1.203 124 D HN 0.234 nan 8.370 nan 0.000 0.430 128 T N 0.288 114.853 114.554 0.018 0.000 3.129 128 T HA 0.376 4.726 4.350 0.000 0.000 0.251 128 T C 0.595 175.318 174.700 0.038 0.000 1.117 128 T CA 0.164 62.281 62.100 0.029 0.000 1.034 128 T CB -0.081 68.808 68.868 0.034 0.000 0.968 128 T HN 0.360 nan 8.240 nan 0.000 0.526 129 S N 0.256 115.979 115.700 0.038 0.000 2.599 129 S HA 0.490 4.960 4.470 0.000 0.000 0.294 129 S C -1.153 173.492 174.600 0.075 0.000 1.094 129 S CA -0.884 57.352 58.200 0.060 0.000 0.931 129 S CB 1.543 64.772 63.200 0.048 0.000 1.093 129 S HN 0.608 nan 8.310 nan 0.000 0.488 130 H N 1.005 120.079 119.070 0.006 0.000 2.620 130 H HA 0.555 5.111 4.556 0.000 0.000 0.313 130 H C -0.673 174.658 175.328 0.005 0.000 1.075 130 H CA 0.426 56.477 56.048 0.004 0.000 1.397 130 H CB 0.420 30.184 29.762 0.004 0.000 1.446 130 H HN 0.436 nan 8.280 nan 0.000 0.493 131 T N 4.809 119.189 114.554 -0.291 0.000 2.933 131 T HA 0.339 4.689 4.350 0.000 0.000 0.305 131 T C -0.923 173.635 174.700 -0.237 0.000 1.092 131 T CA -0.845 61.155 62.100 -0.167 0.000 1.008 131 T CB 1.469 70.293 68.868 -0.073 0.000 1.102 131 T HN 0.374 nan 8.240 nan 0.000 0.469 132 V N 3.423 123.270 119.914 -0.112 0.000 2.427 132 V HA 0.545 4.665 4.120 0.000 0.000 0.286 132 V C -0.356 175.712 176.094 -0.043 0.000 1.034 132 V CA -0.782 61.472 62.300 -0.076 0.000 0.893 132 V CB 1.149 32.964 31.823 -0.015 0.000 0.982 132 V HN 0.684 nan 8.190 nan 0.000 0.452 133 L N 4.672 125.869 121.223 -0.042 0.000 2.346 133 L HA 0.742 5.082 4.340 0.000 0.000 0.276 133 L C 0.199 177.060 176.870 -0.015 0.000 1.006 133 L CA -0.360 54.466 54.840 -0.024 0.000 0.817 133 L CB 2.350 44.391 42.059 -0.030 0.000 1.272 133 L HN 0.813 nan 8.230 nan 0.000 0.421 134 T N -1.536 113.016 114.554 -0.005 0.000 2.930 134 T HA 0.467 4.817 4.350 0.000 0.000 0.290 134 T C -2.319 172.383 174.700 0.004 0.000 1.052 134 T CA -2.044 60.055 62.100 -0.001 0.000 1.017 134 T CB 2.260 71.130 68.868 0.003 0.000 1.137 134 T HN 0.201 nan 8.240 nan 0.000 0.511 135 P HA -0.126 nan 4.420 nan 0.000 0.216 135 P C 1.573 178.882 177.300 0.016 0.000 1.150 135 P CA 0.988 64.094 63.100 0.010 0.000 0.837 135 P CB 0.069 31.773 31.700 0.007 0.000 0.786 136 E N -0.406 119.802 120.200 0.013 0.000 2.418 136 E HA -0.116 4.234 4.350 0.000 0.000 0.197 136 E C 1.662 178.271 176.600 0.016 0.000 1.026 136 E CA 0.888 57.296 56.400 0.014 0.000 0.862 136 E CB -0.989 28.717 29.700 0.010 0.000 0.799 136 E HN 0.309 nan 8.360 nan 0.000 0.518 137 M N 0.852 120.462 119.600 0.017 0.000 2.319 137 M HA 0.037 4.518 4.480 0.000 0.000 0.265 137 M C 1.149 177.466 176.300 0.029 0.000 1.068 137 M CA 1.159 56.471 55.300 0.020 0.000 1.118 137 M CB -0.344 32.267 32.600 0.017 0.000 1.395 137 M HN 0.290 nan 8.290 nan 0.000 0.435 138 G N 0.679 109.504 108.800 0.041 0.000 2.806 138 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 138 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 138 G C -2.763 172.186 174.900 0.083 0.000 1.387 138 G CA -1.228 43.909 45.100 0.062 0.000 0.884 138 G HN 0.155 nan 8.290 nan 0.000 0.560 139 P HA 0.185 nan 4.420 nan 0.000 0.262 139 P C -0.282 177.071 177.300 0.088 0.000 1.182 139 P CA 0.534 63.731 63.100 0.162 0.000 0.761 139 P CB 0.626 32.365 31.700 0.065 0.000 0.795 140 Q N 1.516 121.371 119.800 0.092 0.000 2.365 140 Q HA 0.658 4.998 4.340 0.000 0.000 0.269 140 Q C -0.693 175.336 176.000 0.047 0.000 1.061 140 Q CA -0.850 54.983 55.803 0.050 0.000 0.816 140 Q CB 2.742 31.498 28.738 0.030 0.000 1.325 140 Q HN 0.384 nan 8.270 nan 0.000 0.446 141 A N 3.448 126.286 122.820 0.030 0.000 2.253 141 A HA 0.583 4.903 4.320 0.000 0.000 0.316 141 A C -0.378 177.214 177.584 0.013 0.000 1.327 141 A CA -0.508 51.543 52.037 0.024 0.000 0.917 141 A CB 0.099 19.108 19.000 0.017 0.000 1.162 141 A HN 0.630 nan 8.150 nan 0.000 0.535 142 L N 2.301 123.529 121.223 0.007 0.000 2.292 142 L HA 0.331 4.671 4.340 0.000 0.000 0.284 142 L C 0.570 177.436 176.870 -0.006 0.000 1.065 142 L CA -0.369 54.470 54.840 -0.001 0.000 0.806 142 L CB 1.523 43.577 42.059 -0.009 0.000 1.175 142 L HN 0.607 nan 8.230 nan 0.000 0.431 143 S N 0.418 116.116 115.700 -0.004 0.000 2.565 143 S HA 0.199 4.669 4.470 0.000 0.000 0.276 143 S C 0.977 175.570 174.600 -0.013 0.000 1.326 143 S CA -0.352 57.841 58.200 -0.011 0.000 1.045 143 S CB 1.333 64.536 63.200 0.005 0.000 0.918 143 S HN 0.833 nan 8.310 nan 0.000 0.505 144 T N -1.192 113.343 114.554 -0.033 0.000 2.959 144 T HA 0.362 4.712 4.350 0.000 0.000 0.254 144 T C 1.408 176.106 174.700 -0.003 0.000 1.003 144 T CA 0.487 62.575 62.100 -0.019 0.000 0.950 144 T CB -0.012 68.840 68.868 -0.028 0.000 1.090 144 T HN 1.096 nan 8.240 nan 0.000 0.503 145 G N 1.829 110.620 108.800 -0.016 0.000 2.168 145 G HA2 -0.186 3.774 3.960 0.000 0.000 0.263 145 G HA3 -0.186 3.774 3.960 0.000 0.000 0.263 145 G C -0.014 174.973 174.900 0.145 0.000 0.977 145 G CA 0.363 45.518 45.100 0.092 0.000 0.659 145 G HN 0.589 nan 8.290 nan 0.000 0.533 146 I N -0.234 120.331 120.570 -0.009 0.000 2.460 146 I HA 0.636 4.807 4.170 0.000 0.000 0.298 146 I C -0.197 175.855 176.117 -0.109 0.000 0.989 146 I CA -1.518 59.821 61.300 0.063 0.000 1.173 146 I CB 1.332 39.349 38.000 0.028 0.000 1.338 146 I HN -0.000 nan 8.210 nan 0.000 0.456 147 Y N 1.899 122.211 120.300 0.020 0.000 2.499 147 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 147 Y C 0.935 176.840 175.900 0.008 0.000 0.987 147 Y CA -0.582 57.516 58.100 -0.003 0.000 1.044 147 Y CB 1.886 40.318 38.460 -0.048 0.000 1.245 147 Y HN 0.706 nan 8.280 nan 0.000 0.461 148 G N 2.594 111.467 108.800 0.122 0.000 2.647 148 G HA2 0.333 4.293 3.960 0.000 0.000 0.271 148 G HA3 0.333 4.293 3.960 0.000 0.000 0.271 148 G C -2.492 172.451 174.900 0.071 0.000 1.300 148 G CA -0.864 44.305 45.100 0.115 0.000 0.997 148 G HN 0.397 nan 8.290 nan 0.000 0.533 149 P HA 0.390 nan 4.420 nan 0.000 0.284 149 P C -0.378 176.970 177.300 0.080 0.000 1.292 149 P CA -0.542 62.605 63.100 0.078 0.000 0.800 149 P CB 1.413 33.146 31.700 0.056 0.000 1.188 150 L N -0.435 120.839 121.223 0.086 0.000 2.358 150 L HA 0.479 4.819 4.340 0.000 0.000 0.268 150 L C -2.094 174.807 176.870 0.052 0.000 1.032 150 L CA -2.501 52.380 54.840 0.068 0.000 0.805 150 L CB 0.739 42.845 42.059 0.079 0.000 1.253 150 L HN 0.196 nan 8.230 nan 0.000 0.452 151 P HA 0.070 nan 4.420 nan 0.000 0.268 151 P C -2.495 174.827 177.300 0.036 0.000 1.208 151 P CA -0.828 62.289 63.100 0.028 0.000 0.777 151 P CB -0.361 31.348 31.700 0.016 0.000 0.875 152 P HA -0.108 nan 4.420 nan 0.000 0.265 152 P C -0.002 177.323 177.300 0.041 0.000 1.187 152 P CA 0.734 63.856 63.100 0.036 0.000 0.766 152 P CB -0.014 31.702 31.700 0.028 0.000 0.820 153 N N -1.640 117.091 118.700 0.053 0.000 2.776 153 N HA -0.126 4.614 4.740 0.000 0.000 0.250 153 N C -0.037 175.523 175.510 0.082 0.000 1.112 153 N CA 1.590 54.677 53.050 0.062 0.000 0.733 153 N CB -2.049 36.465 38.487 0.045 0.000 1.097 153 N HN 0.698 nan 8.380 nan 0.000 0.558 154 T N -2.433 112.177 114.554 0.092 0.000 2.906 154 T HA 0.785 5.135 4.350 0.000 0.000 0.295 154 T C -0.294 174.514 174.700 0.179 0.000 1.075 154 T CA -0.952 61.203 62.100 0.092 0.000 1.005 154 T CB 2.428 71.297 68.868 0.002 0.000 1.136 154 T HN 0.215 nan 8.240 nan 0.000 0.498 155 F N -0.543 119.417 119.950 0.016 0.000 2.654 155 F HA 0.949 5.476 4.527 0.000 0.000 0.334 155 F C -0.078 175.730 175.800 0.013 0.000 1.078 155 F CA -1.234 56.776 58.000 0.016 0.000 0.986 155 F CB 1.112 40.117 39.000 0.008 0.000 1.362 155 F HN 0.909 nan 8.300 nan 0.000 0.498 156 G N 0.948 109.755 108.800 0.011 0.000 2.448 156 G HA2 0.615 4.575 3.960 0.000 0.000 0.324 156 G HA3 0.615 4.575 3.960 0.000 0.000 0.324 156 G C -2.453 172.426 174.900 -0.036 0.000 1.203 156 G CA -0.870 44.156 45.100 -0.124 0.000 0.954 156 G HN 0.763 nan 8.290 nan 0.000 0.480 157 L N 2.216 123.374 121.223 -0.108 0.000 2.356 157 L HA 0.577 4.917 4.340 0.000 0.000 0.277 157 L C -0.823 176.041 176.870 -0.011 0.000 0.996 157 L CA -0.942 53.898 54.840 -0.001 0.000 0.822 157 L CB 1.607 43.656 42.059 -0.016 0.000 1.256 157 L HN 0.292 nan 8.230 nan 0.000 0.413 158 I N 6.513 127.090 120.570 0.013 0.000 2.321 158 I HA 0.435 4.605 4.170 0.000 0.000 0.291 158 I C -0.189 175.933 176.117 0.007 0.000 0.998 158 I CA -0.285 61.016 61.300 0.003 0.000 1.227 158 I CB 0.949 38.952 38.000 0.004 0.000 1.368 158 I HN 0.550 nan 8.210 nan 0.000 0.466 159 L N 4.023 125.243 121.223 -0.005 0.000 2.327 159 L HA 0.712 5.052 4.340 0.000 0.000 0.258 159 L C 0.660 177.517 176.870 -0.021 0.000 1.024 159 L CA -0.970 53.865 54.840 -0.009 0.000 0.825 159 L CB 2.125 44.179 42.059 -0.008 0.000 1.386 159 L HN 0.618 nan 8.230 nan 0.000 0.417 160 G N 0.211 108.992 108.800 -0.032 0.000 2.572 160 G HA2 0.436 4.396 3.960 0.000 0.000 0.261 160 G HA3 0.436 4.396 3.960 0.000 0.000 0.261 160 G C -0.475 174.405 174.900 -0.033 0.000 1.197 160 G CA -0.477 44.597 45.100 -0.043 0.000 0.870 160 G HN 0.513 nan 8.290 nan 0.000 0.548 161 R N -0.290 120.190 120.500 -0.033 0.000 2.457 161 R HA 0.250 4.590 4.340 0.000 0.000 0.284 161 R C 1.790 178.073 176.300 -0.028 0.000 1.024 161 R CA 0.118 56.202 56.100 -0.027 0.000 1.025 161 R CB 1.344 31.629 30.300 -0.024 0.000 1.063 161 R HN 0.658 nan 8.270 nan 0.000 0.493 162 S N 0.345 116.031 115.700 -0.023 0.000 2.383 162 S HA -0.224 4.246 4.470 0.000 0.000 0.229 162 S C 1.899 176.485 174.600 -0.023 0.000 1.030 162 S CA 1.622 59.809 58.200 -0.022 0.000 1.002 162 S CB -0.327 62.862 63.200 -0.017 0.000 0.829 162 S HN 0.734 nan 8.310 nan 0.000 0.467 163 S N 1.884 117.571 115.700 -0.021 0.000 2.406 163 S HA 0.096 4.567 4.470 0.000 0.000 0.228 163 S C 1.854 176.440 174.600 -0.024 0.000 1.020 163 S CA 0.638 58.826 58.200 -0.020 0.000 0.965 163 S CB -0.603 62.588 63.200 -0.016 0.000 0.798 163 S HN 0.428 nan 8.310 nan 0.000 0.488 164 I N 2.421 122.974 120.570 -0.029 0.000 2.333 164 I HA -0.082 4.088 4.170 0.000 0.000 0.246 164 I C 2.560 178.651 176.117 -0.044 0.000 1.106 164 I CA 1.323 62.601 61.300 -0.036 0.000 1.411 164 I CB -2.028 35.949 38.000 -0.039 0.000 1.082 164 I HN 0.339 nan 8.210 nan 0.000 0.420 165 T N 1.553 116.079 114.554 -0.046 0.000 2.653 165 T HA -0.212 4.138 4.350 0.000 0.000 0.268 165 T C 1.903 176.577 174.700 -0.043 0.000 1.035 165 T CA 1.434 63.503 62.100 -0.053 0.000 1.154 165 T CB -0.175 68.664 68.868 -0.048 0.000 0.862 165 T HN 0.135 nan 8.240 nan 0.000 0.441 166 M N 0.998 120.579 119.600 -0.033 0.000 2.374 166 M HA 0.039 4.519 4.480 0.000 0.000 0.264 166 M C 1.731 178.016 176.300 -0.026 0.000 1.067 166 M CA 1.167 56.451 55.300 -0.026 0.000 1.103 166 M CB -0.767 31.821 32.600 -0.021 0.000 1.402 166 M HN 0.266 nan 8.290 nan 0.000 0.444 167 K N -0.154 120.229 120.400 -0.028 0.000 2.487 167 K HA 0.232 4.552 4.320 0.000 0.000 0.192 167 K C 0.891 177.472 176.600 -0.032 0.000 1.027 167 K CA 0.593 56.864 56.287 -0.027 0.000 1.054 167 K CB 0.109 32.593 32.500 -0.026 0.000 0.824 167 K HN 0.498 nan 8.250 nan 0.000 0.510 168 G N 1.919 110.696 108.800 -0.038 0.000 2.130 168 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 168 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 168 G C -0.499 174.367 174.900 -0.057 0.000 0.999 168 G CA -0.388 44.686 45.100 -0.043 0.000 0.686 168 G HN 0.219 nan 8.290 nan 0.000 0.515 169 L N 1.090 122.273 121.223 -0.066 0.000 2.276 169 L HA 0.691 5.031 4.340 0.000 0.000 0.286 169 L C 0.294 177.091 176.870 -0.122 0.000 1.024 169 L CA -0.871 53.916 54.840 -0.087 0.000 0.826 169 L CB 1.431 43.445 42.059 -0.075 0.000 1.211 169 L HN 0.331 nan 8.230 nan 0.000 0.422 170 Q N 3.796 123.488 119.800 -0.180 0.000 2.279 170 Q HA 0.482 4.822 4.340 0.000 0.000 0.256 170 Q C -1.460 174.319 176.000 -0.369 0.000 0.937 170 Q CA -0.573 55.065 55.803 -0.275 0.000 0.933 170 Q CB 1.322 29.839 28.738 -0.368 0.000 1.189 170 Q HN 0.584 nan 8.270 nan 0.000 0.417 171 V N 5.601 125.347 119.914 -0.280 0.000 2.370 171 V HA 0.215 4.335 4.120 0.000 0.000 0.279 171 V C -0.834 175.122 176.094 -0.229 0.000 1.029 171 V CA -0.603 61.559 62.300 -0.229 0.000 0.870 171 V CB 0.472 32.236 31.823 -0.098 0.000 0.984 171 V HN 0.698 nan 8.190 nan 0.000 0.451 172 Y N 5.583 125.874 120.300 -0.014 0.000 2.359 172 Y HA 0.306 4.856 4.550 0.000 0.000 0.330 172 Y C -1.776 174.117 175.900 -0.012 0.000 1.143 172 Y CA -2.501 55.591 58.100 -0.012 0.000 1.318 172 Y CB 0.087 38.539 38.460 -0.015 0.000 1.234 172 Y HN 0.481 nan 8.280 nan 0.000 0.522 173 P HA 0.048 nan 4.420 nan 0.000 0.262 173 P C -0.099 177.247 177.300 0.076 0.000 1.182 173 P CA 0.372 63.525 63.100 0.088 0.000 0.761 173 P CB 0.597 32.343 31.700 0.078 0.000 0.795 174 G N 1.870 110.701 108.800 0.052 0.000 2.495 174 G HA2 0.546 4.506 3.960 0.000 0.000 0.318 174 G HA3 0.546 4.506 3.960 0.000 0.000 0.318 174 G C -1.313 173.608 174.900 0.035 0.000 1.257 174 G CA -0.453 44.662 45.100 0.026 0.000 0.962 174 G HN 0.334 nan 8.290 nan 0.000 0.483 175 V N 3.283 123.208 119.914 0.019 0.000 2.417 175 V HA 0.417 4.537 4.120 0.000 0.000 0.291 175 V C -0.502 175.597 176.094 0.009 0.000 1.024 175 V CA -0.812 61.532 62.300 0.074 0.000 0.861 175 V CB 1.525 33.370 31.823 0.036 0.000 0.985 175 V HN 0.538 nan 8.190 nan 0.000 0.436 176 I N 3.808 124.428 120.570 0.083 0.000 2.355 176 I HA 0.413 4.583 4.170 0.000 0.000 0.288 176 I C 0.023 176.210 176.117 0.117 0.000 0.999 176 I CA -0.589 60.716 61.300 0.009 0.000 1.163 176 I CB 1.535 39.563 38.000 0.047 0.000 1.316 176 I HN 0.529 nan 8.210 nan 0.000 0.454 177 D N 4.304 124.741 120.400 0.061 0.000 2.357 177 D HA 0.050 4.690 4.640 0.000 0.000 0.242 177 D C 1.196 177.601 176.300 0.175 0.000 1.153 177 D CA 0.019 54.088 54.000 0.115 0.000 0.918 177 D CB 1.077 41.922 40.800 0.075 0.000 1.181 177 D HN 0.497 nan 8.370 nan 0.000 0.435 178 N N 0.128 118.923 118.700 0.158 0.000 2.094 178 N HA -0.201 4.540 4.740 0.000 0.000 0.191 178 N C 0.481 176.069 175.510 0.129 0.000 1.023 178 N CA 1.160 54.295 53.050 0.141 0.000 0.857 178 N CB 0.236 38.791 38.487 0.113 0.000 1.013 178 N HN 0.406 nan 8.380 nan 0.000 0.426 179 D N -1.538 118.940 120.400 0.130 0.000 2.462 179 D HA -0.073 4.567 4.640 0.000 0.000 0.221 179 D C -0.399 175.985 176.300 0.141 0.000 1.173 179 D CA -0.502 53.562 54.000 0.107 0.000 0.831 179 D CB -0.880 39.966 40.800 0.076 0.000 1.001 179 D HN 0.252 nan 8.370 nan 0.000 0.499 180 Y N 2.354 122.683 120.300 0.049 0.000 2.526 180 Y HA 0.250 4.801 4.550 0.000 0.000 0.330 180 Y C 1.294 177.234 175.900 0.066 0.000 1.156 180 Y CA 0.461 58.590 58.100 0.050 0.000 1.419 180 Y CB 1.062 39.549 38.460 0.045 0.000 1.250 180 Y HN 0.001 nan 8.280 nan 0.000 0.540 181 T N 1.572 115.857 114.554 -0.448 0.000 3.040 181 T HA 0.397 4.747 4.350 0.000 0.000 0.266 181 T C 0.786 175.257 174.700 -0.381 0.000 1.005 181 T CA 0.093 62.017 62.100 -0.293 0.000 0.906 181 T CB -0.270 68.525 68.868 -0.122 0.000 1.082 181 T HN 0.730 nan 8.240 nan 0.000 0.531 182 G N 0.601 108.747 108.800 -1.090 0.000 2.535 182 G HA2 0.459 4.419 3.960 0.000 0.000 0.282 182 G HA3 0.459 4.419 3.960 0.000 0.000 0.282 182 G C -0.765 173.862 174.900 -0.456 0.000 1.350 182 G CA -0.747 43.984 45.100 -0.616 0.000 1.039 182 G HN 0.460 nan 8.290 nan 0.000 0.509 183 E N -0.861 119.105 120.200 -0.389 0.000 2.313 183 E HA 0.200 4.550 4.350 0.000 0.000 0.276 183 E C -0.079 176.458 176.600 -0.105 0.000 1.031 183 E CA -0.353 55.606 56.400 -0.734 0.000 0.857 183 E CB 0.616 29.905 29.700 -0.686 0.000 1.040 183 E HN 0.206 nan 8.360 nan 0.000 0.408 184 I N 4.907 125.398 120.570 -0.131 0.000 2.471 184 I HA 0.076 4.246 4.170 0.000 0.000 0.286 184 I C 0.391 176.481 176.117 -0.045 0.000 1.079 184 I CA 0.389 61.693 61.300 0.005 0.000 1.398 184 I CB 0.442 38.446 38.000 0.006 0.000 1.403 184 I HN 0.322 nan 8.210 nan 0.000 0.530 185 K N 6.812 127.199 120.400 -0.022 0.000 2.340 185 K HA 0.653 4.973 4.320 0.000 0.000 0.244 185 K C -0.933 175.660 176.600 -0.011 0.000 0.973 185 K CA -0.902 55.372 56.287 -0.021 0.000 0.828 185 K CB 2.696 35.189 32.500 -0.012 0.000 1.226 185 K HN 0.425 nan 8.250 nan 0.000 0.437 186 I N 2.574 123.141 120.570 -0.004 0.000 2.336 186 I HA 0.274 4.444 4.170 0.000 0.000 0.292 186 I C -0.204 175.928 176.117 0.025 0.000 0.991 186 I CA -0.518 60.784 61.300 0.004 0.000 1.227 186 I CB 1.141 39.136 38.000 -0.008 0.000 1.366 186 I HN 0.374 nan 8.210 nan 0.000 0.466 187 M N 6.135 125.771 119.600 0.060 0.000 2.084 187 M HA 0.588 5.069 4.480 0.000 0.000 0.351 187 M C -0.206 176.180 176.300 0.143 0.000 1.240 187 M CA -0.093 55.286 55.300 0.132 0.000 1.083 187 M CB 1.318 34.030 32.600 0.186 0.000 1.593 187 M HN 0.713 nan 8.290 nan 0.000 0.463 188 A N 3.520 126.398 122.820 0.097 0.000 2.498 188 A HA 0.919 5.239 4.320 0.000 0.000 0.298 188 A C -1.304 176.273 177.584 -0.011 0.000 1.075 188 A CA -0.775 51.238 52.037 -0.040 0.000 0.714 188 A CB 1.849 20.820 19.000 -0.048 0.000 1.299 188 A HN 0.665 nan 8.150 nan 0.000 0.407 189 K N 0.614 120.934 120.400 -0.134 0.000 2.513 189 K HA 0.681 5.001 4.320 0.000 0.000 0.251 189 K C -0.632 175.921 176.600 -0.079 0.000 0.939 189 K CA 0.040 56.294 56.287 -0.054 0.000 0.793 189 K CB 1.915 34.389 32.500 -0.043 0.000 1.241 189 K HN 1.229 nan 8.250 nan 0.000 0.431 190 A N 3.498 126.297 122.820 -0.036 0.000 2.409 190 A HA 0.303 4.623 4.320 0.000 0.000 0.267 190 A C 1.003 178.570 177.584 -0.028 0.000 1.127 190 A CA 0.004 52.018 52.037 -0.037 0.000 0.795 190 A CB -0.005 18.980 19.000 -0.024 0.000 1.061 190 A HN 0.792 nan 8.150 nan 0.000 0.502 191 V N 0.761 120.653 119.914 -0.037 0.000 2.426 191 V HA 0.030 4.150 4.120 0.000 0.000 0.242 191 V C 1.272 177.359 176.094 -0.011 0.000 1.036 191 V CA 1.804 64.089 62.300 -0.025 0.000 1.044 191 V CB -0.635 31.166 31.823 -0.035 0.000 0.688 191 V HN 0.717 nan 8.190 nan 0.000 0.462 192 N N 0.673 119.364 118.700 -0.014 0.000 2.419 192 N HA 0.163 4.903 4.740 0.000 0.000 0.216 192 N C 0.324 175.829 175.510 -0.007 0.000 1.118 192 N CA 0.699 53.744 53.050 -0.008 0.000 0.850 192 N CB 0.329 38.811 38.487 -0.009 0.000 1.292 192 N HN 0.872 nan 8.380 nan 0.000 0.467 193 N N -0.282 118.412 118.700 -0.011 0.000 2.577 193 N HA 0.333 5.073 4.740 0.000 0.000 0.285 193 N C -0.834 174.669 175.510 -0.012 0.000 1.309 193 N CA -0.576 52.468 53.050 -0.009 0.000 0.798 193 N CB 1.688 40.169 38.487 -0.011 0.000 1.463 193 N HN -0.215 nan 8.380 nan 0.000 0.518 194 I N 1.157 121.721 120.570 -0.009 0.000 2.533 194 I HA 0.076 4.246 4.170 0.000 0.000 0.284 194 I C -0.252 175.854 176.117 -0.018 0.000 1.109 194 I CA -0.367 60.927 61.300 -0.011 0.000 1.412 194 I CB 0.965 38.962 38.000 -0.005 0.000 1.396 194 I HN 0.212 nan 8.210 nan 0.000 0.543 195 V N 5.589 125.487 119.914 -0.028 0.000 2.513 195 V HA 0.369 4.490 4.120 0.000 0.000 0.299 195 V C 0.029 176.087 176.094 -0.059 0.000 1.035 195 V CA -0.448 61.828 62.300 -0.040 0.000 0.889 195 V CB 2.058 33.853 31.823 -0.046 0.000 0.988 195 V HN 0.719 nan 8.190 nan 0.000 0.440 196 T N 4.179 118.693 114.554 -0.067 0.000 2.770 196 T HA 0.486 4.836 4.350 0.000 0.000 0.283 196 T C -0.406 174.203 174.700 -0.152 0.000 0.988 196 T CA -0.333 61.695 62.100 -0.121 0.000 0.957 196 T CB 1.396 70.225 68.868 -0.065 0.000 0.930 196 T HN 0.316 nan 8.240 nan 0.000 0.443 197 V N 3.717 123.488 119.914 -0.237 0.000 2.350 197 V HA 0.348 4.468 4.120 0.000 0.000 0.276 197 V C 0.380 176.328 176.094 -0.243 0.000 1.028 197 V CA -0.509 61.682 62.300 -0.182 0.000 0.860 197 V CB 1.377 33.118 31.823 -0.137 0.000 0.990 197 V HN 0.924 nan 8.190 nan 0.000 0.453 198 S N 4.133 119.785 115.700 -0.080 0.000 2.554 198 S HA 0.318 4.788 4.470 0.000 0.000 0.278 198 S C 0.019 174.652 174.600 0.055 0.000 1.242 198 S CA -0.574 57.667 58.200 0.068 0.000 1.051 198 S CB 0.932 64.199 63.200 0.112 0.000 0.986 198 S HN 0.765 nan 8.310 nan 0.000 0.502 199 Q N 0.767 120.627 119.800 0.101 0.000 2.304 199 Q HA 0.172 4.512 4.340 0.000 0.000 0.315 199 Q C 1.272 177.297 176.000 0.042 0.000 1.075 199 Q CA 1.082 56.923 55.803 0.063 0.000 0.988 199 Q CB 0.131 28.910 28.738 0.068 0.000 1.146 199 Q HN 1.140 nan 8.270 nan 0.000 0.383 200 G N 2.729 111.545 108.800 0.026 0.000 2.195 200 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 200 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 200 G C -0.050 174.857 174.900 0.012 0.000 0.984 200 G CA -0.262 44.849 45.100 0.019 0.000 0.633 200 G HN 0.597 nan 8.290 nan 0.000 0.525 201 N N 1.083 119.788 118.700 0.008 0.000 2.488 201 N HA 0.431 5.171 4.740 0.000 0.000 0.274 201 N C 0.381 175.888 175.510 -0.006 0.000 1.111 201 N CA -0.236 52.814 53.050 0.001 0.000 0.974 201 N CB 0.775 39.259 38.487 -0.005 0.000 1.089 201 N HN 0.260 nan 8.380 nan 0.000 0.465 202 R N 2.027 122.523 120.500 -0.006 0.000 2.370 202 R HA 0.237 4.577 4.340 0.000 0.000 0.309 202 R C 1.312 177.602 176.300 -0.016 0.000 1.059 202 R CA -0.064 56.030 56.100 -0.009 0.000 0.981 202 R CB -0.490 29.805 30.300 -0.009 0.000 0.972 202 R HN 0.618 nan 8.270 nan 0.000 0.437 203 I N 0.021 120.580 120.570 -0.019 0.000 4.244 203 I HA 0.359 4.529 4.170 0.000 0.000 0.318 203 I C 0.919 177.018 176.117 -0.029 0.000 1.282 203 I CA 0.486 61.770 61.300 -0.028 0.000 1.276 203 I CB 0.592 38.574 38.000 -0.031 0.000 1.183 203 I HN 0.718 nan 8.210 nan 0.000 0.431 204 A N 0.765 123.571 122.820 -0.023 0.000 2.567 204 A HA 0.768 5.088 4.320 0.000 0.000 0.289 204 A C -1.549 176.024 177.584 -0.018 0.000 1.177 204 A CA -0.475 51.548 52.037 -0.023 0.000 0.694 204 A CB 1.449 20.436 19.000 -0.021 0.000 1.292 204 A HN 0.130 nan 8.150 nan 0.000 0.425 205 Q N -0.150 119.639 119.800 -0.018 0.000 2.389 205 Q HA 0.701 5.041 4.340 0.000 0.000 0.277 205 Q C -1.849 174.139 176.000 -0.020 0.000 1.082 205 Q CA -0.842 54.950 55.803 -0.018 0.000 0.810 205 Q CB 1.954 30.680 28.738 -0.020 0.000 1.374 205 Q HN 0.772 nan 8.270 nan 0.000 0.422 206 L N 2.925 124.135 121.223 -0.021 0.000 2.264 206 L HA 0.543 4.883 4.340 0.000 0.000 0.289 206 L C -1.468 175.375 176.870 -0.045 0.000 1.044 206 L CA -0.354 54.469 54.840 -0.028 0.000 0.807 206 L CB 0.952 43.001 42.059 -0.017 0.000 1.192 206 L HN 0.738 nan 8.230 nan 0.000 0.425 207 I N 5.996 126.525 120.570 -0.069 0.000 2.354 207 I HA 0.330 4.500 4.170 0.000 0.000 0.292 207 I C -0.601 175.415 176.117 -0.168 0.000 0.989 207 I CA -0.496 60.745 61.300 -0.098 0.000 1.188 207 I CB 1.467 39.412 38.000 -0.091 0.000 1.342 207 I HN 0.488 nan 8.210 nan 0.000 0.457 208 L N 7.333 128.459 121.223 -0.161 0.000 2.289 208 L HA 0.580 4.920 4.340 0.000 0.000 0.285 208 L C -0.579 176.127 176.870 -0.274 0.000 1.049 208 L CA -0.460 54.250 54.840 -0.216 0.000 0.804 208 L CB 1.105 43.092 42.059 -0.121 0.000 1.195 208 L HN 0.429 nan 8.230 nan 0.000 0.428 209 L N 4.102 125.046 121.223 -0.464 0.000 2.371 209 L HA 0.577 4.917 4.340 0.000 0.000 0.262 209 L C -2.334 174.413 176.870 -0.204 0.000 1.006 209 L CA -2.010 52.593 54.840 -0.396 0.000 0.818 209 L CB 2.860 44.552 42.059 -0.611 0.000 1.354 209 L HN 0.362 nan 8.230 nan 0.000 0.415 210 P HA 0.021 nan 4.420 nan 0.000 0.268 210 P C -0.915 176.538 177.300 0.256 0.000 1.205 210 P CA -0.283 62.872 63.100 0.092 0.000 0.771 210 P CB 0.949 32.691 31.700 0.070 0.000 0.858 211 L N 5.051 126.411 121.223 0.229 0.000 2.255 211 L HA 0.343 4.683 4.340 0.000 0.000 0.289 211 L C -0.156 176.778 176.870 0.107 0.000 1.046 211 L CA -0.513 54.461 54.840 0.223 0.000 0.816 211 L CB -0.415 41.765 42.059 0.201 0.000 1.197 211 L HN 0.249 nan 8.230 nan 0.000 0.427 212 I N 4.674 125.290 120.570 0.078 0.000 2.441 212 I HA 0.150 4.320 4.170 0.000 0.000 0.287 212 I C 0.505 176.633 176.117 0.018 0.000 1.049 212 I CA -0.262 61.064 61.300 0.043 0.000 1.381 212 I CB 0.633 38.654 38.000 0.035 0.000 1.409 212 I HN 0.551 nan 8.210 nan 0.000 0.523 213 E N 4.879 125.090 120.200 0.018 0.000 2.313 213 E HA 0.288 4.638 4.350 0.000 0.000 0.276 213 E C -0.243 176.359 176.600 0.002 0.000 1.031 213 E CA -0.177 56.228 56.400 0.009 0.000 0.857 213 E CB 1.501 31.208 29.700 0.012 0.000 1.040 213 E HN 0.657 nan 8.360 nan 0.000 0.408 214 T N -1.125 113.427 114.554 -0.005 0.000 2.865 214 T HA 0.237 4.587 4.350 0.000 0.000 0.294 214 T C 0.083 174.780 174.700 -0.006 0.000 1.119 214 T CA -0.874 61.222 62.100 -0.007 0.000 1.007 214 T CB 1.397 70.257 68.868 -0.013 0.000 1.225 214 T HN 0.094 nan 8.240 nan 0.000 0.515 215 D N 0.629 121.026 120.400 -0.006 0.000 2.328 215 D HA 0.165 4.805 4.640 0.000 0.000 0.226 215 D C -0.051 176.244 176.300 -0.008 0.000 1.066 215 D CA 0.038 54.035 54.000 -0.005 0.000 0.861 215 D CB -0.407 40.391 40.800 -0.004 0.000 0.912 215 D HN 0.494 nan 8.370 nan 0.000 0.521 216 N N 1.535 120.229 118.700 -0.011 0.000 2.407 216 N HA -0.036 4.704 4.740 0.000 0.000 0.250 216 N C 0.345 175.848 175.510 -0.012 0.000 1.236 216 N CA 0.266 53.307 53.050 -0.014 0.000 0.879 216 N CB 0.733 39.208 38.487 -0.020 0.000 1.088 216 N HN -0.196 nan 8.380 nan 0.000 0.450 217 K N 0.966 121.359 120.400 -0.011 0.000 2.258 217 K HA 0.209 4.529 4.320 0.000 0.000 0.264 217 K C -0.384 176.210 176.600 -0.010 0.000 1.007 217 K CA -0.406 55.875 56.287 -0.009 0.000 0.941 217 K CB 0.781 33.276 32.500 -0.007 0.000 0.966 217 K HN 0.203 nan 8.250 nan 0.000 0.480 218 V N 2.136 122.045 119.914 -0.008 0.000 2.583 218 V HA 0.485 4.605 4.120 0.000 0.000 0.287 218 V C 0.651 176.741 176.094 -0.006 0.000 1.051 218 V CA 0.277 62.573 62.300 -0.007 0.000 1.010 218 V CB 0.593 32.414 31.823 -0.004 0.000 0.988 218 V HN 0.922 nan 8.190 nan 0.000 0.478 219 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 219 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481